64619 lines
4.4 MiB
64619 lines
4.4 MiB
Entering Gaussian System, Link 0=g09
|
|
Input=CH3Cl.inp
|
|
Output=CH3Cl.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-120299.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 120300.
|
|
|
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
|
|
|
|
This is part of the Gaussian(R) 09 program. It is based on
|
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
|
Carnegie Mellon University). Gaussian is a federally registered
|
|
trademark of Gaussian, Inc.
|
|
|
|
This software contains proprietary and confidential information,
|
|
including trade secrets, belonging to Gaussian, Inc.
|
|
|
|
This software is provided under written license and may be
|
|
used, copied, transmitted, or stored only in accord with that
|
|
written license.
|
|
|
|
The following legend is applicable only to US Government
|
|
contracts under FAR:
|
|
|
|
RESTRICTED RIGHTS LEGEND
|
|
|
|
Use, reproduction and disclosure by the US Government is
|
|
subject to restrictions as set forth in subparagraphs (a)
|
|
and (c) of the Commercial Computer Software - Restricted
|
|
Rights clause in FAR 52.227-19.
|
|
|
|
Gaussian, Inc.
|
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
|
|
|
|
|
---------------------------------------------------------------
|
|
Warning -- This program may not be used in any manner that
|
|
competes with the business of Gaussian, Inc. or will provide
|
|
assistance to any competitor of Gaussian, Inc. The licensee
|
|
of this program is prohibited from giving any competitor of
|
|
Gaussian, Inc. access to this program. By using this program,
|
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
|
business of creating and licensing software in the field of
|
|
computational chemistry and represents and warrants to the
|
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
|
it will not use this program in any manner prohibited above.
|
|
---------------------------------------------------------------
|
|
|
|
|
|
Cite this work as:
|
|
Gaussian 09, Revision D.01,
|
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
|
|
|
******************************************
|
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
|
2-Apr-2019
|
|
******************************************
|
|
%nproc=24
|
|
Will use up to 24 processors via shared memory.
|
|
%mem=100GB
|
|
-------------------------------------
|
|
#p ROCCSD(T) cc-pV5Z pop=full gfprint
|
|
-------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Tue Apr 2 14:03:00 2019, MaxMem= 13421772800 cpu: 2.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 1
|
|
C
|
|
Cl 1 CCl
|
|
H 1 CH 2 HCCl
|
|
H 1 CH 2 HCCl 3 120. 0
|
|
H 1 CH 2 HCCl 3 240. 0
|
|
Variables:
|
|
CCl 1.79886
|
|
CH 1.08881
|
|
HCCl 108.3078
|
|
|
|
NAtoms= 5 NQM= 5 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
|
|
IAtWgt= 12 35 1 1 1
|
|
AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250
|
|
NucSpn= 0 3 1 1 1
|
|
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000
|
|
NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460
|
|
AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000
|
|
Leave Link 101 at Tue Apr 2 14:03:00 2019, MaxMem= 13421772800 cpu: 1.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 6 0 0.000000 0.000000 0.000000
|
|
2 17 0 0.000000 0.000000 1.798856
|
|
3 1 0 1.033698 0.000000 -0.342019
|
|
4 1 0 -0.516849 -0.895209 -0.342019
|
|
5 1 0 -0.516849 0.895209 -0.342019
|
|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3 4 5
|
|
1 C 0.000000
|
|
2 Cl 1.798856 0.000000
|
|
3 H 1.088811 2.377369 0.000000
|
|
4 H 1.088811 2.377369 1.790418 0.000000
|
|
5 H 1.088811 2.377369 1.790418 1.790418 0.000000
|
|
Stoichiometry CH3Cl
|
|
Framework group C3V[C3(CCl),3SGV(H)]
|
|
Deg. of freedom 3
|
|
Full point group C3V NOp 6
|
|
Largest Abelian subgroup CS NOp 2
|
|
Largest concise Abelian subgroup CS NOp 2
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 6 0 0.000000 0.000000 -1.136712
|
|
2 17 0 0.000000 0.000000 0.662145
|
|
3 1 0 0.000000 1.033698 -1.478731
|
|
4 1 0 0.895209 -0.516849 -1.478731
|
|
5 1 0 -0.895209 -0.516849 -1.478731
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532
|
|
Leave Link 202 at Tue Apr 2 14:03:00 2019, MaxMem= 13421772800 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: CC-pV5Z (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 23 primitive shells out of 178 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom C1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472
|
|
0.9677000000D+05 0.4625203266D-04
|
|
0.1450000000D+05 0.3324069183D-03
|
|
0.3300000000D+04 0.1767277677D-02
|
|
0.9358000000D+03 0.7354171702D-02
|
|
0.3062000000D+03 0.2611963959D-01
|
|
0.1113000000D+03 0.7807287867D-01
|
|
0.4390000000D+02 0.1959607249D+00
|
|
0.1840000000D+02 0.3683568961D+00
|
|
0.8054000000D+01 0.4404591813D+00
|
|
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472
|
|
0.9358000000D+03 -0.5149307386D-04
|
|
0.3062000000D+03 -0.1884316386D-03
|
|
0.1113000000D+03 -0.2667334384D-02
|
|
0.4390000000D+02 -0.1333849355D-01
|
|
0.1840000000D+02 -0.7549891227D-01
|
|
0.8054000000D+01 -0.2599952349D+00
|
|
0.3637000000D+01 -0.6974918333D+00
|
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1656000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.148073696472
|
|
0.6333000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 -2.148073696472
|
|
0.2545000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1019000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1018000000D+03 0.6748259919D-02
|
|
0.2404000000D+02 0.5283486105D-01
|
|
0.7571000000D+01 0.2398548186D+00
|
|
0.2732000000D+01 0.7877211236D+00
|
|
Atom C1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1085000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 -2.148073696472
|
|
0.4496000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1876000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 -2.148073696472
|
|
0.7606000000D-01 0.1000000000D+01
|
|
Atom C1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 -2.148073696472
|
|
0.3134000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1233000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 -2.148073696472
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1910000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 -2.148073696472
|
|
0.2006000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 -2.148073696472
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 -2.148073696472
|
|
0.3500000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1753000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 -2.148073696472
|
|
0.6780000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 -2.148073696472
|
|
0.1259000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 22 S 14 bf 92 - 92 0.000000000000 0.000000000000 1.251272403095
|
|
0.6410000000D+07 0.1810851441D-05
|
|
0.9596000000D+06 0.1411716041D-04
|
|
0.2183000000D+06 0.7427763798D-04
|
|
0.6181000000D+05 0.3142887500D-03
|
|
0.2014000000D+05 0.1147000712D-02
|
|
0.7264000000D+04 0.3740761729D-02
|
|
0.2832000000D+04 0.1110018204D-01
|
|
0.1175000000D+04 0.3013007282D-01
|
|
0.5126000000D+03 0.7395026729D-01
|
|
0.2330000000D+03 0.1583292110D+00
|
|
0.1095000000D+03 0.2748614107D+00
|
|
0.5286000000D+02 0.3341481939D+00
|
|
0.2584000000D+02 0.2176066990D+00
|
|
0.1217000000D+02 0.4583308183D-01
|
|
Atom Cl2 Shell 23 S 10 bf 93 - 93 0.000000000000 0.000000000000 1.251272403095
|
|
0.7264000000D+04 -0.1531844126D-04
|
|
0.2832000000D+04 -0.8510548511D-04
|
|
0.1175000000D+04 -0.7029478754D-03
|
|
0.5126000000D+03 -0.3647166799D-02
|
|
0.2330000000D+03 -0.1836975389D-01
|
|
0.1095000000D+03 -0.6818969847D-01
|
|
0.5286000000D+02 -0.1938323410D+00
|
|
0.2584000000D+02 -0.2427691018D+00
|
|
0.1217000000D+02 0.2298043312D+00
|
|
0.6030000000D+01 0.1014328801D+01
|
|
Atom Cl2 Shell 24 S 8 bf 94 - 94 0.000000000000 0.000000000000 1.251272403095
|
|
0.1175000000D+04 -0.3032320524D-04
|
|
0.2330000000D+03 -0.2680943790D-03
|
|
0.1095000000D+03 0.2698308928D-03
|
|
0.5286000000D+02 0.9829141269D-03
|
|
0.2584000000D+02 0.9661462655D-02
|
|
0.1217000000D+02 -0.1193898360D-01
|
|
0.6030000000D+01 -0.1691765591D+00
|
|
0.3012000000D+01 -0.8391893640D+00
|
|
Atom Cl2 Shell 25 S 1 bf 95 - 95 0.000000000000 0.000000000000 1.251272403095
|
|
0.1511000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 26 S 1 bf 96 - 96 0.000000000000 0.000000000000 1.251272403095
|
|
0.6604000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 27 S 1 bf 97 - 97 0.000000000000 0.000000000000 1.251272403095
|
|
0.2926000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 28 S 1 bf 98 - 98 0.000000000000 0.000000000000 1.251272403095
|
|
0.1254000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 29 P 7 bf 99 - 101 0.000000000000 0.000000000000 1.251272403095
|
|
0.2548000000D+04 0.8579271299D-03
|
|
0.6037000000D+03 0.7448087092D-02
|
|
0.1956000000D+03 0.3850638692D-01
|
|
0.7415000000D+02 0.1392761122D+00
|
|
0.3094000000D+02 0.3143021207D+00
|
|
0.1369000000D+02 0.4451546278D+00
|
|
0.2878000000D+01 0.3222883329D+00
|
|
Atom Cl2 Shell 30 P 6 bf 102 - 104 0.000000000000 0.000000000000 1.251272403095
|
|
0.1956000000D+03 -0.7729194041D-03
|
|
0.7415000000D+02 -0.7928153453D-02
|
|
0.3094000000D+02 -0.6127451001D-01
|
|
0.1369000000D+02 -0.2121652293D+00
|
|
0.6229000000D+01 -0.5414739435D+00
|
|
0.2878000000D+01 -0.2866139715D+00
|
|
Atom Cl2 Shell 31 P 1 bf 105 - 107 0.000000000000 0.000000000000 1.251272403095
|
|
0.1282000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 32 P 1 bf 108 - 110 0.000000000000 0.000000000000 1.251272403095
|
|
0.5641000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 33 P 1 bf 111 - 113 0.000000000000 0.000000000000 1.251272403095
|
|
0.2348000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 34 P 1 bf 114 - 116 0.000000000000 0.000000000000 1.251272403095
|
|
0.9312000000D-01 0.1000000000D+01
|
|
Atom Cl2 Shell 35 D 1 bf 117 - 121 0.000000000000 0.000000000000 1.251272403095
|
|
0.2500000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 36 D 1 bf 122 - 126 0.000000000000 0.000000000000 1.251272403095
|
|
0.6180000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 37 D 1 bf 127 - 131 0.000000000000 0.000000000000 1.251272403095
|
|
0.1529000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 38 D 1 bf 132 - 136 0.000000000000 0.000000000000 1.251272403095
|
|
0.3781000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 39 F 1 bf 137 - 143 0.000000000000 0.000000000000 1.251272403095
|
|
0.3200000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 40 F 1 bf 144 - 150 0.000000000000 0.000000000000 1.251272403095
|
|
0.6560000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 41 F 1 bf 151 - 157 0.000000000000 0.000000000000 1.251272403095
|
|
0.1345000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 42 G 1 bf 158 - 166 0.000000000000 0.000000000000 1.251272403095
|
|
0.5560000000D+00 0.1000000000D+01
|
|
Atom Cl2 Shell 43 G 1 bf 167 - 175 0.000000000000 0.000000000000 1.251272403095
|
|
0.1302000000D+01 0.1000000000D+01
|
|
Atom Cl2 Shell 44 H 1 bf 176 - 186 0.000000000000 0.000000000000 1.251272403095
|
|
0.1053000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 45 S 4 bf 187 - 187 0.000000000000 1.953407058067 -2.794396224594
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H3 Shell 46 S 1 bf 188 - 188 0.000000000000 1.953407058067 -2.794396224594
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 47 S 1 bf 189 - 189 0.000000000000 1.953407058067 -2.794396224594
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 48 S 1 bf 190 - 190 0.000000000000 1.953407058067 -2.794396224594
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 49 S 1 bf 191 - 191 0.000000000000 1.953407058067 -2.794396224594
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 50 P 1 bf 192 - 194 0.000000000000 1.953407058067 -2.794396224594
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 51 P 1 bf 195 - 197 0.000000000000 1.953407058067 -2.794396224594
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 52 P 1 bf 198 - 200 0.000000000000 1.953407058067 -2.794396224594
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 53 P 1 bf 201 - 203 0.000000000000 1.953407058067 -2.794396224594
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 54 D 1 bf 204 - 208 0.000000000000 1.953407058067 -2.794396224594
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 55 D 1 bf 209 - 213 0.000000000000 1.953407058067 -2.794396224594
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 56 D 1 bf 214 - 218 0.000000000000 1.953407058067 -2.794396224594
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 57 F 1 bf 219 - 225 0.000000000000 1.953407058067 -2.794396224594
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 58 F 1 bf 226 - 232 0.000000000000 1.953407058067 -2.794396224594
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 59 G 1 bf 233 - 241 0.000000000000 1.953407058067 -2.794396224594
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 60 S 4 bf 242 - 242 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H4 Shell 61 S 1 bf 243 - 243 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 62 S 1 bf 244 - 244 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 63 S 1 bf 245 - 245 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 64 S 1 bf 246 - 246 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 65 P 1 bf 247 - 249 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 66 P 1 bf 250 - 252 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 67 P 1 bf 253 - 255 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 68 P 1 bf 256 - 258 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 69 D 1 bf 259 - 263 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 70 D 1 bf 264 - 268 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 71 D 1 bf 269 - 273 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 72 F 1 bf 274 - 280 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 73 F 1 bf 281 - 287 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 74 G 1 bf 288 - 296 1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 75 S 4 bf 297 - 297 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H5 Shell 76 S 1 bf 298 - 298 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 77 S 1 bf 299 - 299 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 78 S 1 bf 300 - 300 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 79 S 1 bf 301 - 301 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 80 P 1 bf 302 - 304 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 81 P 1 bf 305 - 307 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 82 P 1 bf 308 - 310 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 83 P 1 bf 311 - 313 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 84 D 1 bf 314 - 318 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 85 D 1 bf 319 - 323 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 86 D 1 bf 324 - 328 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 87 F 1 bf 329 - 335 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 88 F 1 bf 336 - 342 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 89 G 1 bf 343 - 351 -1.691700136218 -0.976703529034 -2.794396224594
|
|
0.2358000000D+01 0.1000000000D+01
|
|
There are 279 symmetry adapted cartesian basis functions of A' symmetry.
|
|
There are 187 symmetry adapted cartesian basis functions of A" symmetry.
|
|
There are 205 symmetry adapted basis functions of A' symmetry.
|
|
There are 146 symmetry adapted basis functions of A" symmetry.
|
|
351 basis functions, 560 primitive gaussians, 466 cartesian basis functions
|
|
13 alpha electrons 13 beta electrons
|
|
nuclear repulsion energy 50.9927639643 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= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Tue Apr 2 14:03:00 2019, MaxMem= 13421772800 cpu: 1.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 351 RedAO= T EigKep= 2.39D-05 NBF= 205 146
|
|
NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 205 146
|
|
Leave Link 302 at Tue Apr 2 14:03:01 2019, MaxMem= 13421772800 cpu: 13.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Tue Apr 2 14:03:01 2019, MaxMem= 13421772800 cpu: 1.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 7.28D-02 ExpMax= 6.41D+06 ExpMxC= 2.83D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -498.822500058654
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
|
|
(A1) (E) (E)
|
|
Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E)
|
|
(E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1)
|
|
(A2) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E)
|
|
(E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E)
|
|
(A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1)
|
|
(E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E)
|
|
(E) (A1) (A2) (E) (E) (A1) (A2) (E) (E) (A1) (E)
|
|
(E) (E) (E) (A1) (A2) (A1) (E) (E) (A1) (E) (E)
|
|
(A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E)
|
|
(E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E)
|
|
(E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E)
|
|
(E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E)
|
|
(E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1)
|
|
(A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A2) (A1)
|
|
(A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1)
|
|
(E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E)
|
|
(A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E)
|
|
(A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E)
|
|
(E) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E)
|
|
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1)
|
|
(E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E)
|
|
(E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E)
|
|
(E) (E) (E) (A1) (A2) (A2) (E) (E) (E) (E) (A1)
|
|
(A2) (E) (E) (E) (E) (E) (E) (A1) (A1) (E) (E)
|
|
(E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1)
|
|
(A1) (E) (E) (E) (E) (A1) (A1) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Tue Apr 2 14:03:02 2019, MaxMem= 13421772800 cpu: 23.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2865864642.
|
|
IVT= 685248 IEndB= 685248 NGot= 13421772800 MDV= 11510925706
|
|
LenX= 11510925706 LenY= 11510708084
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 61776 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -499.050657942795
|
|
DIIS: error= 4.28D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -499.050657942795 IErMin= 1 ErrMin= 4.28D-02
|
|
ErrMax= 4.28D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-01 BMatP= 3.31D-01
|
|
IDIUse=3 WtCom= 5.72D-01 WtEn= 4.28D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.670 Goal= None Shift= 0.000
|
|
GapD= 0.670 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=6.92D-04 MaxDP=5.04D-02 OVMax= 1.37D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -499.138602736843 Delta-E= -0.087944794048 Rises=F Damp=F
|
|
DIIS: error= 1.33D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -499.138602736843 IErMin= 2 ErrMin= 1.33D-02
|
|
ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-02 BMatP= 3.31D-01
|
|
IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01
|
|
Coeff-Com: 0.942D-01 0.906D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.816D-01 0.918D+00
|
|
Gap= 0.549 Goal= None Shift= 0.000
|
|
RMSDP=2.28D-04 MaxDP=1.80D-02 DE=-8.79D-02 OVMax= 5.45D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -499.153063475559 Delta-E= -0.014460738716 Rises=F Damp=F
|
|
DIIS: error= 4.79D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -499.153063475559 IErMin= 3 ErrMin= 4.79D-03
|
|
ErrMax= 4.79D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-03 BMatP= 2.17D-02
|
|
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.79D-02
|
|
Coeff-Com: -0.220D-01 0.262D+00 0.760D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.210D-01 0.249D+00 0.772D+00
|
|
Gap= 0.527 Goal= None Shift= 0.000
|
|
RMSDP=7.46D-05 MaxDP=4.98D-03 DE=-1.45D-02 OVMax= 2.14D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -499.156082118113 Delta-E= -0.003018642554 Rises=F Damp=F
|
|
DIIS: error= 5.01D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -499.156082118113 IErMin= 4 ErrMin= 5.01D-04
|
|
ErrMax= 5.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-05 BMatP= 3.40D-03
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.01D-03
|
|
Coeff-Com: -0.287D-02 0.241D-02 0.817D-01 0.919D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.286D-02 0.240D-02 0.813D-01 0.919D+00
|
|
Gap= 0.525 Goal= None Shift= 0.000
|
|
RMSDP=9.65D-06 MaxDP=7.46D-04 DE=-3.02D-03 OVMax= 2.28D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -499.156122488852 Delta-E= -0.000040370740 Rises=F Damp=F
|
|
DIIS: error= 1.54D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -499.156122488852 IErMin= 5 ErrMin= 1.54D-04
|
|
ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-06 BMatP= 3.83D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03
|
|
Coeff-Com: 0.183D-02-0.197D-01-0.559D-01-0.124D+00 0.120D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.183D-02-0.197D-01-0.559D-01-0.123D+00 0.120D+01
|
|
Gap= 0.524 Goal= None Shift= 0.000
|
|
RMSDP=5.43D-06 MaxDP=3.19D-04 DE=-4.04D-05 OVMax= 1.26D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -499.156128156755 Delta-E= -0.000005667902 Rises=F Damp=F
|
|
DIIS: error= 3.83D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -499.156128156755 IErMin= 6 ErrMin= 3.83D-05
|
|
ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-08 BMatP= 2.51D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.883D-04 0.189D-02 0.316D-02-0.118D-01-0.175D+00 0.118D+01
|
|
Coeff: -0.883D-04 0.189D-02 0.316D-02-0.118D-01-0.175D+00 0.118D+01
|
|
Gap= 0.524 Goal= None Shift= 0.000
|
|
RMSDP=1.51D-06 MaxDP=1.01D-04 DE=-5.67D-06 OVMax= 3.65D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -499.156128460673 Delta-E= -0.000000303918 Rises=F Damp=F
|
|
DIIS: error= 8.53D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -499.156128460673 IErMin= 7 ErrMin= 8.53D-06
|
|
ErrMax= 8.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-08 BMatP= 9.64D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.459D-04 0.412D-03 0.172D-02 0.932D-02-0.471D-01-0.893D-01
|
|
Coeff-Com: 0.113D+01
|
|
Coeff: -0.459D-04 0.412D-03 0.172D-02 0.932D-02-0.471D-01-0.893D-01
|
|
Coeff: 0.113D+01
|
|
Gap= 0.524 Goal= None Shift= 0.000
|
|
RMSDP=5.11D-07 MaxDP=2.00D-05 DE=-3.04D-07 OVMax= 9.24D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -499.156128488496 Delta-E= -0.000000027823 Rises=F Damp=F
|
|
DIIS: error= 2.86D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -499.156128488496 IErMin= 8 ErrMin= 2.86D-06
|
|
ErrMax= 2.86D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-09 BMatP= 1.07D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.216D-04 0.110D-03 0.673D-03 0.385D-02 0.200D-02-0.136D+00
|
|
Coeff-Com: 0.769D-01 0.105D+01
|
|
Coeff: -0.216D-04 0.110D-03 0.673D-03 0.385D-02 0.200D-02-0.136D+00
|
|
Coeff: 0.769D-01 0.105D+01
|
|
Gap= 0.524 Goal= None Shift= 0.000
|
|
RMSDP=1.74D-07 MaxDP=8.49D-06 DE=-2.78D-08 OVMax= 3.88D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -499.156128491994 Delta-E= -0.000000003498 Rises=F Damp=F
|
|
DIIS: error= 7.72D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -499.156128491994 IErMin= 9 ErrMin= 7.72D-07
|
|
ErrMax= 7.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-11 BMatP= 1.30D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.653D-05-0.537D-04-0.248D-03-0.142D-02 0.394D-02 0.284D-01
|
|
Coeff-Com: -0.867D-01-0.200D+00 0.126D+01
|
|
Coeff: 0.653D-05-0.537D-04-0.248D-03-0.142D-02 0.394D-02 0.284D-01
|
|
Coeff: -0.867D-01-0.200D+00 0.126D+01
|
|
Gap= 0.524 Goal= None Shift= 0.000
|
|
RMSDP=3.78D-08 MaxDP=2.15D-06 DE=-3.50D-09 OVMax= 1.00D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -499.156128492195 Delta-E= -0.000000000201 Rises=F Damp=F
|
|
DIIS: error= 8.99D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -499.156128492195 IErMin=10 ErrMin= 8.99D-08
|
|
ErrMax= 8.99D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 5.89D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.101D-05 0.135D-04 0.545D-04 0.995D-04-0.104D-02-0.113D-02
|
|
Coeff-Com: 0.130D-01 0.227D-01-0.314D+00 0.128D+01
|
|
Coeff: -0.101D-05 0.135D-04 0.545D-04 0.995D-04-0.104D-02-0.113D-02
|
|
Coeff: 0.130D-01 0.227D-01-0.314D+00 0.128D+01
|
|
Gap= 0.524 Goal= None Shift= 0.000
|
|
RMSDP=1.18D-08 MaxDP=5.70D-07 DE=-2.01D-10 OVMax= 1.27D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -499.156128492183 Delta-E= 0.000000000012 Rises=F Damp=F
|
|
DIIS: error= 8.61D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=10 EnMin= -499.156128492195 IErMin=11 ErrMin= 8.61D-09
|
|
ErrMax= 8.61D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-14 BMatP= 2.00D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.121D-06-0.214D-05-0.726D-05 0.201D-05 0.163D-03-0.268D-03
|
|
Coeff-Com: -0.112D-02-0.214D-02 0.434D-01-0.244D+00 0.120D+01
|
|
Coeff: 0.121D-06-0.214D-05-0.726D-05 0.201D-05 0.163D-03-0.268D-03
|
|
Coeff: -0.112D-02-0.214D-02 0.434D-01-0.244D+00 0.120D+01
|
|
Gap= 0.524 Goal= None Shift= 0.000
|
|
RMSDP=1.52D-09 MaxDP=7.88D-08 DE= 1.16D-11 OVMax= 8.59D-08
|
|
|
|
SCF Done: E(ROHF) = -499.156128492 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.15D-08 -V/T= 2.0002
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 4.990719698444D+02 PE=-1.288577996316D+03 EE= 2.393571340154D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Apr 2 14:03:51 2019, MaxMem= 13421772800 cpu: 1169.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 7.28D-02 ExpMax= 6.41D+06 ExpMxC= 2.83D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.99D-04
|
|
Largest core mixing into a valence orbital is 1.15D-04
|
|
Largest valence mixing into a core orbital is 3.99D-04
|
|
Largest core mixing into a valence orbital is 1.15D-04
|
|
Range of M.O.s used for correlation: 7 351
|
|
NBasis= 351 NAE= 13 NBE= 13 NFC= 6 NFV= 0
|
|
NROrb= 345 NOA= 7 NOB= 7 NVA= 338 NVB= 338
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.61148929D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.61148929D+02
|
|
|
|
Singles contribution to E2= -0.1172353647D-14
|
|
Leave Link 801 at Tue Apr 2 14:04:02 2019, MaxMem= 13421772800 cpu: 258.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 7 LenV= 13418093042
|
|
LASXX= 70902459 LTotXX= 70902459 LenRXX= 142483574
|
|
LTotAB= 71581115 MaxLAS= 200370135 LenRXY= 0
|
|
NonZer= 213386033 LenScr= 320798720 LnRSAI= 200370135
|
|
LnScr1= 300941312 LExtra= 0 Total= 964593741
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 7 LenV= 13418093042
|
|
LASXX= 70902459 LTotXX= 70902459 LenRXX= 139604508
|
|
LTotAB= 68702049 MaxLAS= 200370135 LenRXY= 0
|
|
NonZer= 210506967 LenScr= 316473344 LnRSAI= 200370135
|
|
LnScr1= 300941312 LExtra= 0 Total= 957389299
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1605805159D-01 E2= -0.4439826424D-01
|
|
alpha-beta T2 = 0.1007369268D+00 E2= -0.3272036086D+00
|
|
beta-beta T2 = 0.1605805159D-01 E2= -0.4439826424D-01
|
|
ANorm= 0.1064355688D+01
|
|
E2 = -0.4160001370D+00 EUMP2 = -0.49957212862922D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.49915612849D+03 E(PMP2)= -0.49957212863D+03
|
|
Leave Link 804 at Tue Apr 2 14:05:49 2019, MaxMem= 13421772800 cpu: 2561.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2865181808.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 61776 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
MP4(R+Q)= 0.36592127D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.1308465D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4046492988
|
|
E3= -0.24922885D-01 EROMP3= -0.49959705151D+03
|
|
E4(SDQ)= 0.51317706D-03 ROMP4(SDQ)= -0.49959653834D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.40433090 E(Corr)= -499.56045939
|
|
NORM(A)= 0.10601645D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 4.3245254D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4114459951
|
|
DE(Corr)= -0.42887177 E(CORR)= -499.58500026 Delta=-2.45D-02
|
|
NORM(A)= 0.10626671D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 3.3839876D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4290834328
|
|
DE(Corr)= -0.43134944 E(CORR)= -499.58747793 Delta=-2.48D-03
|
|
NORM(A)= 0.10701494D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.4386404D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4394072233
|
|
DE(Corr)= -0.43619413 E(CORR)= -499.59232262 Delta=-4.84D-03
|
|
NORM(A)= 0.10756987D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 1.1586090D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4398075147
|
|
DE(Corr)= -0.43973433 E(CORR)= -499.59586282 Delta=-3.54D-03
|
|
NORM(A)= 0.10760032D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.6830698D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4399025527
|
|
DE(Corr)= -0.43986830 E(CORR)= -499.59599679 Delta=-1.34D-04
|
|
NORM(A)= 0.10760716D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 7.0811266D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4398982940
|
|
DE(Corr)= -0.43989869 E(CORR)= -499.59602718 Delta=-3.04D-05
|
|
NORM(A)= 0.10760727D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.3467906D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4398992777
|
|
DE(Corr)= -0.43990036 E(CORR)= -499.59602886 Delta=-1.67D-06
|
|
NORM(A)= 0.10760719D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 7.5429218D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4398988268
|
|
DE(Corr)= -0.43989906 E(CORR)= -499.59602756 Delta= 1.30D-06
|
|
NORM(A)= 0.10760717D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 2.6799783D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4398991085
|
|
DE(Corr)= -0.43989921 E(CORR)= -499.59602770 Delta=-1.42D-07
|
|
NORM(A)= 0.10760718D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 49 NAA= 21 NBB= 21.
|
|
Norm of the A-vectors is 9.2677627D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4398992504
|
|
DE(Corr)= -0.43989922 E(CORR)= -499.59602771 Delta=-1.37D-08
|
|
NORM(A)= 0.10760719D+01
|
|
CI/CC converged in 11 iterations to DelEn=-1.37D-08 Conv= 1.00D-07 ErrA1= 9.27D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.57D-02
|
|
Time for triples= 279738.20 seconds.
|
|
T4(CCSD)= -0.19065909D-01
|
|
T5(CCSD)= 0.33200087D-03
|
|
CCSD(T)= -0.49961476162D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Apr 2 17:46:53 2019, MaxMem= 13421772800 cpu: 307747.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
|
|
(A1) (E) (E)
|
|
Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2)
|
|
(A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E)
|
|
(E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E)
|
|
(E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1)
|
|
(E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A2) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E)
|
|
(A2) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E)
|
|
(E) (E) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E)
|
|
(E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1)
|
|
(E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2)
|
|
(E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1)
|
|
(E) (E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1)
|
|
(A1) (E) (E) (A2) (E) (E) (E) (E) (E) (E) (A1)
|
|
(E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E)
|
|
(A2) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E)
|
|
(A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E)
|
|
(E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E)
|
|
(A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (E)
|
|
(E) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E)
|
|
(E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E)
|
|
(E) (E) (E) (A1) (A2) (A2) (E) (E) (A1) (E) (E)
|
|
(A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E)
|
|
(E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (E) (E) (A2) (E) (E) (A1)
|
|
(A1) (E) (E) (E) (E) (A1) (A1) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -104.82424 -11.29195 -10.54908 -8.01608 -8.01457
|
|
Alpha occ. eigenvalues -- -8.01457 -1.12276 -0.91535 -0.61673 -0.61673
|
|
Alpha occ. eigenvalues -- -0.54221 -0.43581 -0.43581
|
|
Alpha virt. eigenvalues -- 0.08831 0.13455 0.13455 0.13658 0.21323
|
|
Alpha virt. eigenvalues -- 0.21323 0.22682 0.28906 0.31222 0.31222
|
|
Alpha virt. eigenvalues -- 0.39207 0.41167 0.41167 0.42558 0.44868
|
|
Alpha virt. eigenvalues -- 0.44868 0.50456 0.50456 0.54927 0.60253
|
|
Alpha virt. eigenvalues -- 0.60253 0.63928 0.65633 0.70575 0.70575
|
|
Alpha virt. eigenvalues -- 0.73936 0.78993 0.78993 0.85515 0.90113
|
|
Alpha virt. eigenvalues -- 0.90113 0.92232 0.98992 0.98992 1.04753
|
|
Alpha virt. eigenvalues -- 1.04939 1.04939 1.14384 1.16831 1.16831
|
|
Alpha virt. eigenvalues -- 1.17362 1.22870 1.29141 1.29141 1.29670
|
|
Alpha virt. eigenvalues -- 1.29670 1.44315 1.44315 1.46416 1.46780
|
|
Alpha virt. eigenvalues -- 1.50754 1.50754 1.52128 1.55808 1.59876
|
|
Alpha virt. eigenvalues -- 1.59876 1.64857 1.67423 1.67423 1.69279
|
|
Alpha virt. eigenvalues -- 1.70467 1.70467 1.76913 1.86234 1.86234
|
|
Alpha virt. eigenvalues -- 1.93207 1.98277 1.98277 2.00385 2.00385
|
|
Alpha virt. eigenvalues -- 2.06630 2.11083 2.11083 2.19993 2.19993
|
|
Alpha virt. eigenvalues -- 2.22515 2.31154 2.31154 2.35456 2.35783
|
|
Alpha virt. eigenvalues -- 2.37467 2.37467 2.52223 2.58531 2.63213
|
|
Alpha virt. eigenvalues -- 2.63213 2.69020 2.70873 2.70873 2.79343
|
|
Alpha virt. eigenvalues -- 2.81753 2.81753 2.94036 2.94739 2.96287
|
|
Alpha virt. eigenvalues -- 2.96287 2.99640 3.08849 3.08849 3.12056
|
|
Alpha virt. eigenvalues -- 3.12488 3.22685 3.28342 3.28342 3.34850
|
|
Alpha virt. eigenvalues -- 3.34850 3.41585 3.41585 3.41883 3.55440
|
|
Alpha virt. eigenvalues -- 3.55440 3.67791 3.74519 3.75731 3.75731
|
|
Alpha virt. eigenvalues -- 3.92639 3.93726 3.93726 3.96274 4.04078
|
|
Alpha virt. eigenvalues -- 4.04078 4.06295 4.06295 4.11533 4.13874
|
|
Alpha virt. eigenvalues -- 4.17167 4.17167 4.21923 4.21923 4.30274
|
|
Alpha virt. eigenvalues -- 4.30274 4.44819 4.47298 4.47298 4.53593
|
|
Alpha virt. eigenvalues -- 4.60259 4.60259 4.65708 4.70727 4.70727
|
|
Alpha virt. eigenvalues -- 4.74601 4.76775 4.80661 4.80661 4.84876
|
|
Alpha virt. eigenvalues -- 4.89206 4.89206 4.93426 4.93426 5.11919
|
|
Alpha virt. eigenvalues -- 5.14301 5.20881 5.20881 5.29408 5.32427
|
|
Alpha virt. eigenvalues -- 5.32427 5.45853 5.45853 5.46471 5.57715
|
|
Alpha virt. eigenvalues -- 5.57715 5.59244 5.70870 5.70870 5.75473
|
|
Alpha virt. eigenvalues -- 5.79295 5.79295 5.81487 6.02512 6.04418
|
|
Alpha virt. eigenvalues -- 6.04418 6.18494 6.18494 6.25034 6.25034
|
|
Alpha virt. eigenvalues -- 6.31489 6.31586 6.31586 6.35832 6.39416
|
|
Alpha virt. eigenvalues -- 6.39536 6.39536 6.41235 6.44745 6.44988
|
|
Alpha virt. eigenvalues -- 6.44988 6.54561 6.58137 6.61090 6.61090
|
|
Alpha virt. eigenvalues -- 6.91792 7.02041 7.02041 7.07994 7.07994
|
|
Alpha virt. eigenvalues -- 7.17187 7.17187 7.20912 7.21805 7.21805
|
|
Alpha virt. eigenvalues -- 7.29234 7.32452 7.47304 7.47304 7.58341
|
|
Alpha virt. eigenvalues -- 7.58341 7.59124 7.62168 7.62168 7.66752
|
|
Alpha virt. eigenvalues -- 7.81278 7.84632 7.84632 7.94410 8.10349
|
|
Alpha virt. eigenvalues -- 8.10349 8.19778 9.08969 9.21811 9.21811
|
|
Alpha virt. eigenvalues -- 9.46774 9.49997 9.49997 9.68548 9.68548
|
|
Alpha virt. eigenvalues -- 9.68782 9.88763 9.91966 9.91966 10.34252
|
|
Alpha virt. eigenvalues -- 10.35187 10.35187 10.43437 10.43905 10.43905
|
|
Alpha virt. eigenvalues -- 10.54601 10.56892 10.56892 10.72401 10.72401
|
|
Alpha virt. eigenvalues -- 10.80030 10.80030 10.92314 11.40343 11.41425
|
|
Alpha virt. eigenvalues -- 11.41425 11.52180 11.52180 11.55225 11.64311
|
|
Alpha virt. eigenvalues -- 11.64311 11.76229 12.58333 12.58333 12.60174
|
|
Alpha virt. eigenvalues -- 12.65686 12.72537 12.72537 12.73977 12.76424
|
|
Alpha virt. eigenvalues -- 12.76424 12.79420 12.90229 12.90229 12.94468
|
|
Alpha virt. eigenvalues -- 12.94468 12.96777 13.01308 13.09043 13.09043
|
|
Alpha virt. eigenvalues -- 13.17934 13.31954 13.31954 13.39771 13.47801
|
|
Alpha virt. eigenvalues -- 13.47801 13.53915 13.53915 13.61564 13.71276
|
|
Alpha virt. eigenvalues -- 13.94747 14.03593 14.03593 14.08061 14.09405
|
|
Alpha virt. eigenvalues -- 14.09405 14.16764 14.27751 14.27751 14.33804
|
|
Alpha virt. eigenvalues -- 14.33804 14.38698 14.39339 14.39339 14.46293
|
|
Alpha virt. eigenvalues -- 14.55535 14.55535 14.69506 14.69506 14.86028
|
|
Alpha virt. eigenvalues -- 14.86588 14.89685 14.89685 15.01623 15.45152
|
|
Alpha virt. eigenvalues -- 15.45152 15.59704 15.76124 15.76124 15.84536
|
|
Alpha virt. eigenvalues -- 16.07602 16.07602 16.41020 16.90907 16.90907
|
|
Alpha virt. eigenvalues -- 17.39465 17.51161 17.51161 17.76276 17.94028
|
|
Alpha virt. eigenvalues -- 17.94028 18.22116 18.31457 18.31457 18.44664
|
|
Alpha virt. eigenvalues -- 18.44664 18.54737 18.90461 18.90461 19.06147
|
|
Alpha virt. eigenvalues -- 20.72543 20.86223 20.86223 38.13110 38.13110
|
|
Alpha virt. eigenvalues -- 39.10901 42.15903 81.52533
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (A1)--O (A1)--O (E)--O
|
|
Eigenvalues -- -104.82424 -11.29195 -10.54908 -8.01608 -8.01457
|
|
1 1 C 1S 0.00000 0.56562 0.00012 -0.00006 0.00000
|
|
2 2S 0.00000 -0.42018 -0.00014 0.00010 0.00000
|
|
3 3S 0.00001 0.07882 -0.00012 0.00018 0.00000
|
|
4 4S -0.00011 0.00306 0.00014 -0.00011 0.00000
|
|
5 5S 0.00022 0.00257 0.00121 -0.00380 0.00000
|
|
6 6S 0.00001 0.00078 0.00060 -0.00156 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
9 7PZ 0.00000 0.00110 -0.00004 0.00006 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
12 8PZ 0.00000 -0.00068 0.00007 -0.00026 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.00056
|
|
15 9PZ 0.00002 0.00084 -0.00051 0.00124 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00027
|
|
18 10PZ 0.00015 0.00054 0.00018 -0.00025 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
21 11PZ 0.00001 0.00007 0.00008 -0.00021 0.00000
|
|
22 12D 0 0.00000 0.00018 -0.00002 0.00001 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.00043 0.00004 -0.00008 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 0.00002
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00001 0.00013 -0.00026 0.00099 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00004 0.00013 -0.00001 0.00009 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 0.00025
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 -0.00023
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00005 0.00002 -0.00003 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 0.00001
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.00010 0.00000 -0.00001 0.00000
|
|
49 17F 0 0.00001 0.00021 -0.00001 0.00010 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 -0.00003
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
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 -0.00001 -0.00024 -0.00005 0.00016 0.00000
|
|
56 18F 0 0.00002 0.00015 -0.00010 0.00018 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 -0.00001
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
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 -0.00003 -0.00006 -0.00011 0.00032 0.00000
|
|
63 19G 0 0.00000 0.00001 0.00001 0.00001 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00007 0.00001 -0.00001 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00016 -0.00012 0.00016 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 -0.00006
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 -0.00002 0.00003 -0.00006 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 -0.00003 0.00003 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00002 -0.00001 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 Cl 1S 0.99949 -0.00004 0.28047 0.00114 0.00000
|
|
93 2S -0.00046 0.00004 -0.32670 -0.00148 0.00000
|
|
94 3S -0.00199 -0.00008 0.58447 0.00335 0.00000
|
|
95 4S -0.00060 -0.00014 -0.15895 0.00097 0.00000
|
|
96 5S 0.00032 0.00056 -0.00819 0.00005 0.00000
|
|
97 6S -0.00024 -0.00060 -0.00061 -0.00095 0.00000
|
|
98 7S -0.00010 -0.00078 -0.00105 0.00180 0.00000
|
|
99 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8PY 0.00000 0.00000 0.00000 0.00000 -0.27581
|
|
101 8PZ -0.00012 0.00001 0.00062 -0.27502 0.00000
|
|
102 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 9PY 0.00000 0.00000 0.00000 0.00000 0.70910
|
|
104 9PZ -0.00007 -0.00006 -0.00261 0.70852 0.00000
|
|
105 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 10PY 0.00000 0.00000 0.00000 0.00000 -0.06943
|
|
107 10PZ 0.00001 -0.00010 0.00125 -0.07243 0.00000
|
|
108 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 11PY 0.00000 0.00000 0.00000 0.00000 -0.00087
|
|
110 11PZ -0.00004 -0.00014 -0.00090 0.00116 0.00000
|
|
111 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 12PY 0.00000 0.00000 0.00000 0.00000 -0.00113
|
|
113 12PZ 0.00018 0.00086 0.00082 -0.00249 0.00000
|
|
114 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 13PY 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
116 13PZ 0.00002 0.00013 0.00012 -0.00008 0.00000
|
|
117 14D 0 -0.00008 -0.00041 -0.00033 0.00067 0.00000
|
|
118 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 14D-1 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
120 14D+2 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
121 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 15D 0 -0.00001 -0.00009 0.00034 -0.00048 0.00000
|
|
123 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 15D-1 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
125 15D+2 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
126 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16D 0 0.00002 0.00007 -0.00023 0.00026 0.00000
|
|
128 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 16D-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
130 16D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
131 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 17D 0 -0.00001 -0.00001 -0.00059 0.00052 0.00000
|
|
133 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17D-1 0.00000 0.00000 0.00000 0.00000 0.00074
|
|
135 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 18F 0 0.00003 0.00013 0.00012 -0.00046 0.00000
|
|
138 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00024
|
|
140 18F+2 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
141 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00007 0.00003 0.00076 0.00000
|
|
145 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 19F-1 0.00000 0.00000 0.00000 0.00000 0.00044
|
|
147 19F+2 0.00000 0.00000 0.00000 0.00000 0.00001
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|
148 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
151 20F 0 0.00000 -0.00002 -0.00005 -0.00067 0.00000
|
|
152 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 20F-1 0.00000 0.00000 0.00000 0.00000 -0.00049
|
|
154 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 21G 0 -0.00001 -0.00004 -0.00002 0.00001 0.00000
|
|
159 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 21G-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
161 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
165 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00001 -0.00005 0.00000
|
|
168 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 22G-1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
170 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
177 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
187 3 H 1S 0.00000 0.00007 0.00000 0.00000 0.00000
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188 2S 0.00000 0.00020 0.00003 -0.00006 -0.00001
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189 3S -0.00005 -0.00005 -0.00038 0.00111 0.00012
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190 4S 0.00005 -0.00026 -0.00017 0.00073 0.00002
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191 5S 0.00000 -0.00001 -0.00001 0.00001 0.00009
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197 7PZ 0.00000 0.00002 0.00001 -0.00001 -0.00003
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198 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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199 8PY 0.00001 0.00002 0.00019 -0.00048 -0.00013
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200 8PZ -0.00001 -0.00013 -0.00005 0.00020 0.00010
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201 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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202 9PY -0.00002 0.00012 0.00008 -0.00029 -0.00012
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203 9PZ 0.00000 -0.00010 -0.00003 0.00017 -0.00007
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206 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
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208 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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209 11D 0 0.00000 -0.00001 0.00001 -0.00001 -0.00001
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210 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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211 11D-1 0.00000 0.00004 0.00000 -0.00003 -0.00002
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212 11D+2 0.00000 0.00001 0.00003 -0.00005 -0.00001
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213 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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214 12D 0 -0.00001 -0.00002 0.00002 -0.00005 0.00000
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215 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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216 12D-1 0.00000 0.00008 0.00000 -0.00005 -0.00006
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217 12D+2 0.00000 0.00000 0.00005 -0.00011 -0.00006
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218 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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219 13F 0 0.00000 0.00000 0.00000 0.00000 -0.00001
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220 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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221 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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222 13F+2 0.00000 0.00000 0.00000 -0.00001 0.00000
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223 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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224 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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225 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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226 14F 0 0.00000 0.00002 0.00000 -0.00002 0.00001
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227 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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228 14F-1 0.00000 0.00001 -0.00001 0.00001 -0.00001
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229 14F+2 0.00000 0.00002 0.00000 0.00001 -0.00002
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230 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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231 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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232 14F-3 0.00000 -0.00001 -0.00001 0.00002 0.00001
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233 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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235 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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236 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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237 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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238 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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239 15G-3 0.00000 0.00001 0.00000 0.00000 0.00000
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240 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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241 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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242 4 H 1S 0.00000 0.00007 0.00000 0.00000 0.00000
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243 2S 0.00000 0.00020 0.00003 -0.00006 0.00001
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244 3S -0.00005 -0.00005 -0.00038 0.00111 -0.00006
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245 4S 0.00005 -0.00026 -0.00017 0.00073 -0.00001
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246 5S 0.00000 -0.00001 -0.00001 0.00001 -0.00005
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247 6PX 0.00000 -0.00002 0.00000 0.00000 0.00000
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248 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
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249 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000
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250 7PX 0.00000 -0.00004 -0.00001 0.00002 -0.00001
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251 7PY 0.00000 0.00002 0.00000 -0.00001 0.00000
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252 7PZ 0.00000 0.00002 0.00001 -0.00001 0.00001
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253 8PX 0.00001 0.00002 0.00016 -0.00042 0.00009
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254 8PY -0.00001 -0.00001 -0.00009 0.00024 0.00002
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255 8PZ -0.00001 -0.00013 -0.00005 0.00020 -0.00005
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256 9PX -0.00002 0.00010 0.00007 -0.00025 0.00013
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257 9PY 0.00001 -0.00006 -0.00004 0.00015 0.00010
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258 9PZ 0.00000 -0.00010 -0.00003 0.00017 0.00004
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259 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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260 10D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
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261 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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262 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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263 10D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
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264 11D 0 0.00000 -0.00001 0.00001 -0.00001 0.00000
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265 11D+1 0.00000 0.00003 0.00000 -0.00002 0.00001
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266 11D-1 0.00000 -0.00002 0.00000 0.00001 0.00000
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267 11D+2 0.00000 0.00000 -0.00001 0.00002 -0.00001
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268 11D-2 0.00000 0.00000 0.00002 -0.00004 0.00000
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269 12D 0 -0.00001 -0.00002 0.00002 -0.00005 0.00000
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270 12D+1 0.00000 0.00007 0.00000 -0.00004 0.00002
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271 12D-1 0.00000 -0.00004 0.00000 0.00003 -0.00001
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272 12D+2 0.00000 0.00000 -0.00003 0.00005 -0.00008
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273 12D-2 0.00000 0.00000 0.00004 -0.00009 -0.00001
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274 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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275 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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276 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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277 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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278 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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279 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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280 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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281 14F 0 0.00000 0.00002 0.00000 -0.00002 0.00000
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282 14F+1 0.00000 0.00001 -0.00001 0.00001 0.00000
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283 14F-1 0.00000 -0.00001 0.00001 -0.00001 0.00000
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284 14F+2 0.00000 -0.00001 0.00000 0.00000 -0.00001
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285 14F-2 0.00000 0.00002 0.00000 0.00000 0.00000
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286 14F+3 0.00000 0.00000 0.00000 0.00000 0.00002
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287 14F-3 0.00000 -0.00001 -0.00001 0.00002 0.00000
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288 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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289 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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290 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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291 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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292 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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293 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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294 15G-3 0.00000 0.00001 0.00000 0.00000 0.00000
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295 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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296 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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297 5 H 1S 0.00000 0.00007 0.00000 0.00000 0.00000
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298 2S 0.00000 0.00020 0.00003 -0.00006 0.00001
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299 3S -0.00005 -0.00005 -0.00038 0.00111 -0.00006
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300 4S 0.00005 -0.00026 -0.00017 0.00073 -0.00001
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301 5S 0.00000 -0.00001 -0.00001 0.00001 -0.00005
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302 6PX 0.00000 0.00002 0.00000 0.00000 0.00000
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303 6PY 0.00000 0.00001 0.00000 0.00000 0.00000
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304 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000
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305 7PX 0.00000 0.00004 0.00001 -0.00002 0.00001
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306 7PY 0.00000 0.00002 0.00000 -0.00001 0.00000
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307 7PZ 0.00000 0.00002 0.00001 -0.00001 0.00001
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308 8PX -0.00001 -0.00002 -0.00016 0.00042 -0.00009
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309 8PY -0.00001 -0.00001 -0.00009 0.00024 0.00002
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310 8PZ -0.00001 -0.00013 -0.00005 0.00020 -0.00005
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311 9PX 0.00002 -0.00010 -0.00007 0.00025 -0.00013
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312 9PY 0.00001 -0.00006 -0.00004 0.00015 0.00010
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313 9PZ 0.00000 -0.00010 -0.00003 0.00017 0.00004
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314 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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315 10D+1 0.00000 0.00001 0.00000 0.00000 0.00000
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316 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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317 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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318 10D-2 0.00000 0.00001 0.00000 0.00000 0.00000
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319 11D 0 0.00000 -0.00001 0.00001 -0.00001 0.00000
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320 11D+1 0.00000 -0.00003 0.00000 0.00002 -0.00001
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321 11D-1 0.00000 -0.00002 0.00000 0.00001 0.00000
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322 11D+2 0.00000 0.00000 -0.00001 0.00002 -0.00001
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323 11D-2 0.00000 0.00000 -0.00002 0.00004 0.00000
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324 12D 0 -0.00001 -0.00002 0.00002 -0.00005 0.00000
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325 12D+1 0.00000 -0.00007 0.00000 0.00004 -0.00002
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326 12D-1 0.00000 -0.00004 0.00000 0.00003 -0.00001
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327 12D+2 0.00000 0.00000 -0.00003 0.00005 -0.00008
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328 12D-2 0.00000 0.00000 -0.00004 0.00009 0.00001
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329 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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330 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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331 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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332 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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333 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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334 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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335 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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336 14F 0 0.00000 0.00002 0.00000 -0.00002 0.00000
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337 14F+1 0.00000 -0.00001 0.00001 -0.00001 0.00000
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338 14F-1 0.00000 -0.00001 0.00001 -0.00001 0.00000
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339 14F+2 0.00000 -0.00001 0.00000 0.00000 -0.00001
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340 14F-2 0.00000 -0.00002 0.00000 0.00000 0.00000
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341 14F+3 0.00000 0.00000 0.00000 0.00000 -0.00002
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342 14F-3 0.00000 -0.00001 -0.00001 0.00002 0.00000
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343 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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344 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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349 15G-3 0.00000 0.00001 0.00000 0.00000 0.00000
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350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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6 7 8 9 10
|
|
(E)--O (A1)--O (A1)--O (E)--O (E)--O
|
|
Eigenvalues -- -8.01457 -1.12276 -0.91535 -0.61673 -0.61673
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1 1 C 1S 0.00000 -0.05628 0.08502 0.00000 0.00000
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2 2S 0.00000 0.09206 -0.14162 0.00000 0.00000
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3 3S 0.00000 -0.01280 0.01767 0.00000 0.00000
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4 4S 0.00000 0.13877 -0.21617 0.00000 0.00000
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5 5S 0.00000 0.18460 -0.29150 0.00000 0.00000
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6 6S 0.00000 0.01892 -0.05489 0.00000 0.00000
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7 7PX -0.00001 0.00000 0.00000 0.00000 0.08726
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8 7PY 0.00000 0.00000 0.00000 0.08726 0.00000
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9 7PZ 0.00000 0.01289 0.02192 0.00000 0.00000
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10 8PX 0.00005 0.00000 0.00000 0.00000 0.14863
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11 8PY 0.00000 0.00000 0.00000 0.14863 0.00000
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12 8PZ 0.00000 0.01987 0.03585 0.00000 0.00000
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13 9PX -0.00056 0.00000 0.00000 0.00000 0.23028
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14 9PY 0.00000 0.00000 0.00000 0.23028 0.00000
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15 9PZ 0.00000 0.05091 0.05300 0.00000 0.00000
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16 10PX 0.00027 0.00000 0.00000 0.00000 0.14932
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17 10PY 0.00000 0.00000 0.00000 0.14932 0.00000
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18 10PZ 0.00000 0.01730 0.02928 0.00000 0.00000
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19 11PX -0.00014 0.00000 0.00000 0.00000 0.02767
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20 11PY 0.00000 0.00000 0.00000 0.02767 0.00000
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21 11PZ 0.00000 -0.00036 0.00687 0.00000 0.00000
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22 12D 0 0.00000 0.00036 0.00119 0.00000 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 0.00000 0.00000 0.00000 -0.00080 0.00000
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25 12D+2 0.00000 0.00000 0.00000 -0.00187 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00187
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27 13D 0 0.00000 0.00228 0.00449 0.00000 0.00000
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28 13D+1 0.00002 0.00000 0.00000 0.00000 -0.00354
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29 13D-1 0.00000 0.00000 0.00000 -0.00354 0.00000
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30 13D+2 0.00000 0.00000 0.00000 -0.00714 0.00000
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31 13D-2 0.00002 0.00000 0.00000 0.00000 -0.00714
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32 14D 0 0.00000 0.01234 0.00963 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00350
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34 14D-1 0.00000 0.00000 0.00000 -0.00350 0.00000
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35 14D+2 0.00000 0.00000 0.00000 -0.01950 0.00000
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36 14D-2 -0.00002 0.00000 0.00000 0.00000 -0.01950
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37 15D 0 0.00000 0.00255 0.00643 0.00000 0.00000
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38 15D+1 0.00025 0.00000 0.00000 0.00000 -0.00448
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39 15D-1 0.00000 0.00000 0.00000 -0.00448 0.00000
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40 15D+2 0.00000 0.00000 0.00000 -0.00738 0.00000
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41 15D-2 -0.00023 0.00000 0.00000 0.00000 -0.00738
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42 16F 0 0.00000 0.00049 -0.00037 0.00000 0.00000
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43 16F+1 0.00001 0.00000 0.00000 0.00000 -0.00008
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44 16F-1 0.00000 0.00000 0.00000 -0.00008 0.00000
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45 16F+2 0.00000 0.00000 0.00000 0.00040 0.00000
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46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00040
|
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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 -0.00040 0.00069 0.00000 0.00000
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49 17F 0 0.00000 0.00336 -0.00168 0.00000 0.00000
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50 17F+1 -0.00003 0.00000 0.00000 0.00000 -0.00025
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51 17F-1 0.00000 0.00000 0.00000 -0.00025 0.00000
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52 17F+2 0.00000 0.00000 0.00000 0.00116 0.00000
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53 17F-2 0.00002 0.00000 0.00000 0.00000 0.00116
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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 -0.00141 0.00329 0.00000 0.00000
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56 18F 0 0.00000 0.00446 -0.00251 0.00000 0.00000
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57 18F+1 -0.00001 0.00000 0.00000 0.00000 -0.00023
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58 18F-1 0.00000 0.00000 0.00000 -0.00023 0.00000
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59 18F+2 0.00000 0.00000 0.00000 0.00032 0.00000
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60 18F-2 0.00006 0.00000 0.00000 0.00000 0.00032
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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 -0.00163 0.00417 0.00000 0.00000
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63 19G 0 0.00000 0.00023 0.00004 0.00000 0.00000
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64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00026
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65 19G-1 0.00000 0.00000 0.00000 0.00026 0.00000
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66 19G+2 0.00000 0.00000 0.00000 0.00010 0.00000
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67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00010
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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 0.00010 -0.00032 0.00000 0.00000
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70 19G+4 0.00000 0.00000 0.00000 0.00037 0.00000
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71 19G-4 0.00001 0.00000 0.00000 0.00000 -0.00037
|
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72 20G 0 0.00000 0.00194 0.00057 0.00000 0.00000
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73 20G+1 -0.00006 0.00000 0.00000 0.00000 0.00209
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74 20G-1 0.00000 0.00000 0.00000 0.00209 0.00000
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75 20G+2 0.00000 0.00000 0.00000 0.00062 0.00000
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76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00062
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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 0.00011 -0.00158 0.00000 0.00000
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79 20G+4 0.00000 0.00000 0.00000 0.00226 0.00000
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|
80 20G-4 0.00003 0.00000 0.00000 0.00000 -0.00226
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|
81 21H 0 0.00000 0.00015 0.00021 0.00000 0.00000
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82 21H+1 -0.00002 0.00000 0.00000 0.00000 0.00034
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00034 0.00000
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84 21H+2 0.00000 0.00000 0.00000 -0.00016 0.00000
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85 21H-2 0.00000 0.00000 0.00000 0.00000 -0.00016
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|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
87 21H-3 0.00000 0.00016 0.00015 0.00000 0.00000
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|
88 21H+4 0.00000 0.00000 0.00000 -0.00041 0.00000
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|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00041
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
92 2 Cl 1S 0.00000 0.06881 0.04448 0.00000 0.00000
|
|
93 2S 0.00000 -0.08900 -0.05752 0.00000 0.00000
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94 3S 0.00000 0.31722 0.20881 0.00000 0.00000
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95 4S 0.00000 -0.10767 -0.06910 0.00000 0.00000
|
|
96 5S 0.00000 0.34378 0.23468 0.00000 0.00000
|
|
97 6S 0.00000 0.48187 0.31952 0.00000 0.00000
|
|
98 7S 0.00000 0.15101 0.12934 0.00000 0.00000
|
|
99 8PX -0.27581 0.00000 0.00000 0.00000 -0.02206
|
|
100 8PY 0.00000 0.00000 0.00000 -0.02206 0.00000
|
|
101 8PZ 0.00000 0.00978 -0.01191 0.00000 0.00000
|
|
102 9PX 0.70910 0.00000 0.00000 0.00000 0.06424
|
|
103 9PY 0.00000 0.00000 0.00000 0.06424 0.00000
|
|
104 9PZ 0.00000 -0.02829 0.03442 0.00000 0.00000
|
|
105 10PX -0.06943 0.00000 0.00000 0.00000 0.03979
|
|
106 10PY 0.00000 0.00000 0.00000 0.03979 0.00000
|
|
107 10PZ 0.00000 -0.01230 0.01949 0.00000 0.00000
|
|
108 11PX -0.00087 0.00000 0.00000 0.00000 0.12252
|
|
109 11PY 0.00000 0.00000 0.00000 0.12252 0.00000
|
|
110 11PZ 0.00000 -0.05022 0.06617 0.00000 0.00000
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111 12PX -0.00113 0.00000 0.00000 0.00000 0.12567
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112 12PY 0.00000 0.00000 0.00000 0.12567 0.00000
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113 12PZ 0.00000 -0.04101 0.05688 0.00000 0.00000
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120 14D+2 0.00000 0.00000 0.00000 -0.00019 0.00000
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124 15D-1 0.00000 0.00000 0.00000 -0.01598 0.00000
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125 15D+2 0.00000 0.00000 0.00000 -0.00091 0.00000
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126 15D-2 -0.00002 0.00000 0.00000 0.00000 -0.00091
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128 16D+1 0.00007 0.00000 0.00000 0.00000 -0.00427
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129 16D-1 0.00000 0.00000 0.00000 -0.00427 0.00000
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130 16D+2 0.00000 0.00000 0.00000 -0.00017 0.00000
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131 16D-2 0.00001 0.00000 0.00000 0.00000 -0.00017
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132 17D 0 0.00000 0.00247 -0.00193 0.00000 0.00000
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133 17D+1 0.00074 0.00000 0.00000 0.00000 -0.00262
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134 17D-1 0.00000 0.00000 0.00000 -0.00262 0.00000
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135 17D+2 0.00000 0.00000 0.00000 -0.00015 0.00000
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136 17D-2 0.00000 0.00000 0.00000 0.00000 -0.00015
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137 18F 0 0.00000 -0.00413 0.00090 0.00000 0.00000
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138 18F+1 -0.00024 0.00000 0.00000 0.00000 0.00445
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139 18F-1 0.00000 0.00000 0.00000 0.00445 0.00000
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140 18F+2 0.00000 0.00000 0.00000 0.00029 0.00000
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141 18F-2 -0.00002 0.00000 0.00000 0.00000 0.00029
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142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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143 18F-3 0.00000 0.00004 -0.00013 0.00000 0.00000
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144 19F 0 0.00000 -0.00344 0.00259 0.00000 0.00000
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145 19F+1 0.00044 0.00000 0.00000 0.00000 0.00427
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146 19F-1 0.00000 0.00000 0.00000 0.00427 0.00000
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147 19F+2 0.00000 0.00000 0.00000 0.00039 0.00000
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148 19F-2 0.00001 0.00000 0.00000 0.00000 0.00039
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149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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150 19F-3 0.00000 0.00001 0.00013 0.00000 0.00000
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151 20F 0 0.00000 -0.00149 0.00048 0.00000 0.00000
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152 20F+1 -0.00049 0.00000 0.00000 0.00000 0.00121
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153 20F-1 0.00000 0.00000 0.00000 0.00121 0.00000
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154 20F+2 0.00000 0.00000 0.00000 0.00007 0.00000
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155 20F-2 0.00000 0.00000 0.00000 0.00000 0.00007
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156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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157 20F-3 0.00000 0.00000 -0.00001 0.00000 0.00000
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158 21G 0 0.00000 0.00145 -0.00067 0.00000 0.00000
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159 21G+1 0.00002 0.00000 0.00000 0.00000 -0.00175
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160 21G-1 0.00000 0.00000 0.00000 -0.00175 0.00000
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161 21G+2 0.00000 0.00000 0.00000 -0.00031 0.00000
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162 21G-2 0.00000 0.00000 0.00000 0.00000 -0.00031
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163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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164 21G-3 0.00000 0.00001 -0.00002 0.00000 0.00000
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165 21G+4 0.00000 0.00000 0.00000 0.00002 0.00000
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166 21G-4 0.00000 0.00000 0.00000 0.00000 -0.00002
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167 22G 0 0.00000 0.00048 -0.00016 0.00000 0.00000
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168 22G+1 -0.00003 0.00000 0.00000 0.00000 -0.00044
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169 22G-1 0.00000 0.00000 0.00000 -0.00044 0.00000
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170 22G+2 0.00000 0.00000 0.00000 -0.00003 0.00000
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171 22G-2 0.00000 0.00000 0.00000 0.00000 -0.00003
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172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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173 22G-3 0.00000 0.00000 -0.00002 0.00000 0.00000
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174 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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175 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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176 23H 0 0.00000 -0.00035 0.00002 0.00000 0.00000
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177 23H+1 0.00000 0.00000 0.00000 0.00000 0.00040
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178 23H-1 0.00000 0.00000 0.00000 0.00040 0.00000
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179 23H+2 0.00000 0.00000 0.00000 0.00008 0.00000
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180 23H-2 0.00000 0.00000 0.00000 0.00000 0.00008
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181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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182 23H-3 0.00000 0.00000 0.00004 0.00000 0.00000
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183 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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184 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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185 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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186 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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187 3 H 1S 0.00000 0.00861 -0.02003 0.03646 0.00000
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188 2S 0.00000 0.01925 -0.04550 0.08441 0.00000
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189 3S 0.00000 0.03931 -0.08836 0.17420 0.00000
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190 4S 0.00000 0.01982 -0.06483 0.16304 0.00000
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191 5S 0.00000 0.00071 -0.00195 0.02892 0.00000
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192 6PX 0.00000 0.00000 0.00000 0.00000 0.00052
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193 6PY 0.00000 -0.00045 0.00095 -0.00103 0.00000
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194 6PZ 0.00000 0.00024 -0.00018 0.00053 0.00000
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195 7PX -0.00001 0.00000 0.00000 0.00000 0.00194
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196 7PY 0.00000 -0.00120 0.00291 -0.00369 0.00000
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197 7PZ 0.00000 0.00066 -0.00062 0.00208 0.00000
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198 8PX 0.00008 0.00000 0.00000 0.00000 0.00603
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199 8PY 0.00000 -0.00792 0.01349 -0.01525 0.00000
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200 8PZ 0.00000 0.00305 -0.00334 0.00612 0.00000
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201 9PX 0.00017 0.00000 0.00000 0.00000 0.00622
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202 9PY 0.00000 -0.00355 0.01017 -0.01522 0.00000
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203 9PZ 0.00000 0.00082 -0.00261 0.00445 0.00000
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204 10D 0 0.00000 -0.00001 0.00012 0.00001 0.00000
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205 10D+1 0.00000 0.00000 0.00000 0.00000 0.00009
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206 10D-1 0.00000 -0.00013 0.00007 -0.00022 0.00000
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207 10D+2 0.00000 -0.00008 0.00021 -0.00013 0.00000
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208 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00027
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209 11D 0 0.00000 -0.00021 0.00060 -0.00090 0.00000
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210 11D+1 0.00001 0.00000 0.00000 0.00000 0.00010
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211 11D-1 0.00000 -0.00024 0.00073 -0.00144 0.00000
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212 11D+2 0.00000 -0.00059 0.00110 -0.00221 0.00000
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213 11D-2 -0.00002 0.00000 0.00000 0.00000 -0.00076
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214 12D 0 0.00000 -0.00090 0.00149 -0.00175 0.00000
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215 12D+1 0.00000 0.00000 0.00000 0.00000 0.00019
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216 12D-1 0.00000 -0.00063 0.00197 -0.00102 0.00000
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217 12D+2 0.00000 -0.00162 0.00259 -0.00326 0.00000
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218 12D-2 -0.00009 0.00000 0.00000 0.00000 -0.00116
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|
219 13F 0 0.00000 -0.00002 0.00004 -0.00009 0.00000
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220 13F+1 0.00000 0.00000 0.00000 0.00000 -0.00002
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|
221 13F-1 0.00000 0.00000 -0.00006 0.00002 0.00000
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|
222 13F+2 0.00000 -0.00006 0.00007 -0.00016 0.00000
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|
223 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00005
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224 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00010
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|
225 13F-3 0.00000 0.00005 -0.00011 0.00014 0.00000
|
|
226 14F 0 0.00000 0.00001 0.00039 -0.00053 0.00000
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227 14F+1 0.00000 0.00000 0.00000 0.00000 -0.00006
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|
228 14F-1 0.00000 0.00023 -0.00015 0.00066 0.00000
|
|
229 14F+2 0.00000 0.00004 0.00043 -0.00047 0.00000
|
|
230 14F-2 -0.00001 0.00000 0.00000 0.00000 0.00005
|
|
231 14F+3 -0.00003 0.00000 0.00000 0.00000 -0.00012
|
|
232 14F-3 0.00000 0.00015 -0.00033 0.00109 0.00000
|
|
233 15G 0 0.00000 0.00001 -0.00001 0.00001 0.00000
|
|
234 15G+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
235 15G-1 0.00000 0.00000 -0.00006 0.00011 0.00000
|
|
236 15G+2 0.00000 0.00001 -0.00001 0.00004 0.00000
|
|
237 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 15G-3 0.00000 0.00002 -0.00006 0.00010 0.00000
|
|
240 15G+4 0.00000 0.00002 -0.00005 0.00012 0.00000
|
|
241 15G-4 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
242 4 H 1S 0.00000 0.00861 -0.02003 -0.01823 0.03157
|
|
243 2S -0.00001 0.01925 -0.04550 -0.04221 0.07310
|
|
244 3S 0.00010 0.03931 -0.08836 -0.08710 0.15086
|
|
245 4S 0.00002 0.01982 -0.06483 -0.08152 0.14120
|
|
246 5S 0.00008 0.00071 -0.00195 -0.01446 0.02505
|
|
247 6PX 0.00000 -0.00039 0.00082 0.00067 -0.00064
|
|
248 6PY 0.00000 0.00022 -0.00047 0.00013 0.00067
|
|
249 6PZ 0.00001 0.00024 -0.00018 -0.00026 0.00046
|
|
250 7PX 0.00001 -0.00104 0.00252 0.00244 -0.00228
|
|
251 7PY -0.00001 0.00060 -0.00145 0.00053 0.00244
|
|
252 7PZ -0.00002 0.00066 -0.00062 -0.00104 0.00180
|
|
253 8PX -0.00008 -0.00686 0.01168 0.00921 -0.00993
|
|
254 8PY 0.00009 0.00396 -0.00674 0.00071 0.00921
|
|
255 8PZ 0.00008 0.00305 -0.00334 -0.00306 0.00530
|
|
256 9PX -0.00005 -0.00307 0.00881 0.00928 -0.00986
|
|
257 9PY 0.00013 0.00177 -0.00509 0.00086 0.00928
|
|
258 9PZ -0.00006 0.00082 -0.00261 -0.00222 0.00385
|
|
259 10D 0 0.00000 -0.00001 0.00012 -0.00001 0.00001
|
|
260 10D+1 0.00000 -0.00011 0.00006 0.00013 -0.00014
|
|
261 10D-1 0.00000 0.00006 -0.00003 0.00001 0.00013
|
|
262 10D+2 0.00000 0.00004 -0.00011 -0.00023 -0.00006
|
|
263 10D-2 0.00000 -0.00007 0.00019 -0.00006 -0.00016
|
|
264 11D 0 -0.00001 -0.00021 0.00060 0.00045 -0.00078
|
|
265 11D+1 -0.00001 -0.00021 0.00064 0.00066 -0.00105
|
|
266 11D-1 0.00001 0.00012 -0.00037 -0.00028 0.00066
|
|
267 11D+2 0.00000 0.00029 -0.00055 -0.00112 0.00063
|
|
268 11D-2 -0.00001 -0.00051 0.00096 0.00063 -0.00185
|
|
269 12D 0 0.00000 -0.00090 0.00149 0.00087 -0.00151
|
|
270 12D+1 -0.00004 -0.00054 0.00170 0.00052 -0.00072
|
|
271 12D-1 0.00002 0.00031 -0.00098 -0.00011 0.00052
|
|
272 12D+2 -0.00001 0.00081 -0.00130 -0.00169 0.00091
|
|
273 12D-2 -0.00006 -0.00140 0.00225 0.00091 -0.00274
|
|
274 13F 0 0.00000 -0.00002 0.00004 0.00004 -0.00008
|
|
275 13F+1 0.00000 0.00000 -0.00005 -0.00002 0.00001
|
|
276 13F-1 0.00000 0.00000 0.00003 -0.00001 -0.00002
|
|
277 13F+2 0.00000 0.00003 -0.00004 -0.00008 0.00005
|
|
278 13F-2 0.00000 -0.00005 0.00006 0.00005 -0.00014
|
|
279 13F+3 0.00000 0.00000 0.00000 0.00009 0.00005
|
|
280 13F-3 0.00000 0.00005 -0.00011 -0.00007 0.00012
|
|
281 14F 0 0.00001 0.00001 0.00039 0.00027 -0.00046
|
|
282 14F+1 -0.00001 0.00020 -0.00013 -0.00031 0.00048
|
|
283 14F-1 0.00000 -0.00012 0.00008 0.00012 -0.00031
|
|
284 14F+2 0.00000 -0.00002 -0.00021 -0.00008 0.00022
|
|
285 14F-2 -0.00002 0.00003 0.00037 0.00022 -0.00034
|
|
286 14F+3 0.00001 0.00000 0.00000 0.00011 0.00006
|
|
287 14F-3 0.00000 0.00015 -0.00033 -0.00055 0.00095
|
|
288 15G 0 0.00000 0.00001 -0.00001 -0.00001 0.00001
|
|
289 15G+1 0.00000 0.00000 -0.00005 -0.00005 0.00008
|
|
290 15G-1 0.00000 0.00000 0.00003 0.00002 -0.00005
|
|
291 15G+2 0.00000 0.00000 0.00000 0.00001 -0.00002
|
|
292 15G-2 0.00000 0.00001 -0.00001 -0.00002 0.00003
|
|
293 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 15G-3 0.00000 0.00002 -0.00006 -0.00005 0.00009
|
|
295 15G+4 0.00000 -0.00001 0.00003 0.00002 -0.00006
|
|
296 15G-4 0.00000 -0.00001 0.00004 0.00006 -0.00009
|
|
297 5 H 1S 0.00000 0.00861 -0.02003 -0.01823 -0.03157
|
|
298 2S 0.00001 0.01925 -0.04550 -0.04221 -0.07310
|
|
299 3S -0.00010 0.03931 -0.08836 -0.08710 -0.15086
|
|
300 4S -0.00002 0.01982 -0.06483 -0.08152 -0.14120
|
|
301 5S -0.00008 0.00071 -0.00195 -0.01446 -0.02505
|
|
302 6PX 0.00000 0.00039 -0.00082 -0.00067 -0.00064
|
|
303 6PY 0.00000 0.00022 -0.00047 0.00013 -0.00067
|
|
304 6PZ -0.00001 0.00024 -0.00018 -0.00026 -0.00046
|
|
305 7PX 0.00001 0.00104 -0.00252 -0.00244 -0.00228
|
|
306 7PY 0.00001 0.00060 -0.00145 0.00053 -0.00244
|
|
307 7PZ 0.00002 0.00066 -0.00062 -0.00104 -0.00180
|
|
308 8PX -0.00008 0.00686 -0.01168 -0.00921 -0.00993
|
|
309 8PY -0.00009 0.00396 -0.00674 0.00071 -0.00921
|
|
310 8PZ -0.00008 0.00305 -0.00334 -0.00306 -0.00530
|
|
311 9PX -0.00005 0.00307 -0.00881 -0.00928 -0.00986
|
|
312 9PY -0.00013 0.00177 -0.00509 0.00086 -0.00928
|
|
313 9PZ 0.00006 0.00082 -0.00261 -0.00222 -0.00385
|
|
314 10D 0 0.00000 -0.00001 0.00012 -0.00001 -0.00001
|
|
315 10D+1 0.00000 0.00011 -0.00006 -0.00013 -0.00014
|
|
316 10D-1 0.00000 0.00006 -0.00003 0.00001 -0.00013
|
|
317 10D+2 0.00000 0.00004 -0.00011 -0.00023 0.00006
|
|
318 10D-2 0.00000 0.00007 -0.00019 0.00006 -0.00016
|
|
319 11D 0 0.00001 -0.00021 0.00060 0.00045 0.00078
|
|
320 11D+1 -0.00001 0.00021 -0.00064 -0.00066 -0.00105
|
|
321 11D-1 -0.00001 0.00012 -0.00037 -0.00028 -0.00066
|
|
322 11D+2 0.00000 0.00029 -0.00055 -0.00112 -0.00063
|
|
323 11D-2 -0.00001 0.00051 -0.00096 -0.00063 -0.00185
|
|
324 12D 0 0.00000 -0.00090 0.00149 0.00087 0.00151
|
|
325 12D+1 -0.00004 0.00054 -0.00170 -0.00052 -0.00072
|
|
326 12D-1 -0.00002 0.00031 -0.00098 -0.00011 -0.00052
|
|
327 12D+2 0.00001 0.00081 -0.00130 -0.00169 -0.00091
|
|
328 12D-2 -0.00006 0.00140 -0.00225 -0.00091 -0.00274
|
|
329 13F 0 0.00000 -0.00002 0.00004 0.00004 0.00008
|
|
330 13F+1 0.00000 0.00000 0.00005 0.00002 0.00001
|
|
331 13F-1 0.00000 0.00000 0.00003 -0.00001 0.00002
|
|
332 13F+2 0.00000 0.00003 -0.00004 -0.00008 -0.00005
|
|
333 13F-2 0.00000 0.00005 -0.00006 -0.00005 -0.00014
|
|
334 13F+3 0.00000 0.00000 0.00000 -0.00009 0.00005
|
|
335 13F-3 0.00000 0.00005 -0.00011 -0.00007 -0.00012
|
|
336 14F 0 -0.00001 0.00001 0.00039 0.00027 0.00046
|
|
337 14F+1 -0.00001 -0.00020 0.00013 0.00031 0.00048
|
|
338 14F-1 0.00000 -0.00012 0.00008 0.00012 0.00031
|
|
339 14F+2 0.00000 -0.00002 -0.00021 -0.00008 -0.00022
|
|
340 14F-2 -0.00002 -0.00003 -0.00037 -0.00022 -0.00034
|
|
341 14F+3 0.00001 0.00000 0.00000 -0.00011 0.00006
|
|
342 14F-3 0.00000 0.00015 -0.00033 -0.00055 -0.00095
|
|
343 15G 0 0.00000 0.00001 -0.00001 -0.00001 -0.00001
|
|
344 15G+1 0.00000 0.00000 0.00005 0.00005 0.00008
|
|
345 15G-1 0.00000 0.00000 0.00003 0.00002 0.00005
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00001 0.00002
|
|
347 15G-2 0.00000 -0.00001 0.00001 0.00002 0.00003
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00002 -0.00006 -0.00005 -0.00009
|
|
350 15G+4 0.00000 -0.00001 0.00003 0.00002 0.00006
|
|
351 15G-4 0.00000 0.00001 -0.00004 -0.00006 -0.00009
|
|
11 12 13 14 15
|
|
(A1)--O (E)--O (E)--O (A1)--V (E)--V
|
|
Eigenvalues -- -0.54221 -0.43581 -0.43581 0.08831 0.13455
|
|
1 1 C 1S 0.00063 0.00000 0.00000 -0.03838 0.00000
|
|
2 2S -0.00038 0.00000 0.00000 0.06291 0.00000
|
|
3 3S 0.00182 0.00000 0.00000 -0.01943 0.00000
|
|
4 4S -0.00633 0.00000 0.00000 -0.19334 0.00000
|
|
5 5S 0.03187 0.00000 0.00000 2.26124 0.00000
|
|
6 6S 0.02281 0.00000 0.00000 5.67994 0.00000
|
|
7 7PX 0.00000 -0.03123 0.00000 0.00000 0.03272
|
|
8 7PY 0.00000 0.00000 -0.03123 0.00000 0.00000
|
|
9 7PZ -0.06771 0.00000 0.00000 0.00079 0.00000
|
|
10 8PX 0.00000 -0.05610 0.00000 0.00000 0.17813
|
|
11 8PY 0.00000 0.00000 -0.05610 0.00000 0.00000
|
|
12 8PZ -0.11387 0.00000 0.00000 0.01259 0.00000
|
|
13 9PX 0.00000 -0.06503 0.00000 0.00000 -1.24469
|
|
14 9PY 0.00000 0.00000 -0.06503 0.00000 0.00000
|
|
15 9PZ -0.20119 0.00000 0.00000 -0.21954 0.00000
|
|
16 10PX 0.00000 -0.03014 0.00000 0.00000 -5.90293
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|
|
283 14F-1 -0.00005 0.00020 0.00004 0.00064 0.00000
|
|
284 14F+2 0.00008 -0.00014 0.00015 -0.00219 0.00645
|
|
285 14F-2 -0.00014 0.00031 -0.00014 0.00379 -0.01307
|
|
286 14F+3 0.00000 -0.00018 -0.00032 0.00000 0.00575
|
|
287 14F-3 0.00024 -0.00048 0.00028 -0.00444 0.01036
|
|
288 15G 0 0.00002 -0.00001 0.00001 0.00021 -0.00020
|
|
289 15G+1 0.00003 -0.00003 0.00002 -0.00019 0.00054
|
|
290 15G-1 -0.00002 0.00002 -0.00001 0.00011 -0.00023
|
|
291 15G+2 -0.00001 0.00001 -0.00002 0.00002 0.00022
|
|
292 15G-2 0.00002 -0.00003 0.00001 -0.00003 -0.00022
|
|
293 15G+3 0.00000 0.00000 -0.00001 0.00000 0.00013
|
|
294 15G-3 0.00003 -0.00003 0.00002 -0.00013 0.00097
|
|
295 15G+4 -0.00002 0.00003 0.00000 0.00025 -0.00049
|
|
296 15G-4 -0.00003 0.00003 -0.00003 0.00042 -0.00028
|
|
297 5 H 1S 0.01042 0.01423 0.00821 -0.00125 -0.00297
|
|
298 2S 0.02426 0.03329 0.01922 0.03067 0.06176
|
|
299 3S 0.03834 0.08103 0.04678 -0.47318 -1.19669
|
|
300 4S 0.02037 0.11521 0.06652 -0.93084 -6.81588
|
|
301 5S 0.01731 0.02557 0.01476 -1.28140 3.62845
|
|
302 6PX 0.00034 0.00025 0.00025 0.00191 -0.00087
|
|
303 6PY 0.00020 0.00025 -0.00003 0.00111 -0.00084
|
|
304 6PZ -0.00028 0.00008 0.00005 0.00073 -0.00111
|
|
305 7PX 0.00133 0.00093 0.00096 -0.00290 0.00664
|
|
306 7PY 0.00077 0.00096 -0.00017 -0.00168 0.00506
|
|
307 7PZ -0.00128 0.00023 0.00014 -0.00057 0.00655
|
|
308 8PX 0.00098 0.00783 0.00626 -0.08460 -0.38231
|
|
309 8PY 0.00057 0.00626 0.00060 -0.04885 -0.24508
|
|
310 8PZ -0.00367 0.00234 0.00135 -0.02939 -0.18480
|
|
311 9PX -0.00347 0.01251 0.00964 -0.34533 -1.49692
|
|
312 9PY -0.00200 0.00964 0.00137 -0.19938 -0.93708
|
|
313 9PZ -0.00763 0.00527 0.00304 -0.17834 -0.75333
|
|
314 10D 0 -0.00016 -0.00001 -0.00001 -0.00114 -0.00157
|
|
315 10D+1 -0.00013 0.00005 0.00003 0.00030 0.00064
|
|
316 10D-1 -0.00007 0.00003 0.00002 0.00017 0.00159
|
|
317 10D+2 0.00004 -0.00001 0.00005 0.00030 0.00056
|
|
318 10D-2 0.00008 0.00004 -0.00001 0.00052 0.00061
|
|
319 11D 0 -0.00040 -0.00069 -0.00040 0.00800 0.01618
|
|
320 11D+1 -0.00005 0.00055 0.00036 -0.00426 -0.01699
|
|
321 11D-1 -0.00003 0.00036 0.00014 -0.00246 -0.01630
|
|
322 11D+2 0.00025 0.00031 0.00079 -0.00419 -0.01148
|
|
323 11D-2 0.00043 0.00115 0.00031 -0.00725 -0.02277
|
|
324 12D 0 -0.00026 -0.00122 -0.00070 0.00019 0.03947
|
|
325 12D+1 -0.00034 0.00175 0.00087 -0.02525 -0.13265
|
|
326 12D-1 -0.00020 0.00087 0.00074 -0.01458 -0.06919
|
|
327 12D+2 -0.00019 0.00070 0.00184 -0.01967 -0.06077
|
|
328 12D-2 -0.00034 0.00264 0.00070 -0.03408 -0.16540
|
|
329 13F 0 -0.00001 -0.00006 -0.00003 0.00058 0.00125
|
|
330 13F+1 -0.00006 -0.00003 -0.00002 0.00008 0.00074
|
|
331 13F-1 -0.00004 -0.00002 0.00000 0.00005 0.00035
|
|
332 13F+2 0.00000 0.00003 0.00002 0.00003 -0.00048
|
|
333 13F-2 0.00000 0.00005 0.00003 0.00005 -0.00128
|
|
334 13F+3 0.00000 -0.00002 0.00003 0.00000 -0.00017
|
|
335 13F-3 0.00004 0.00007 0.00004 -0.00038 -0.00147
|
|
336 14F 0 -0.00012 -0.00026 -0.00015 0.00064 0.00674
|
|
337 14F+1 -0.00008 -0.00019 -0.00020 0.00110 -0.00221
|
|
338 14F-1 -0.00005 -0.00020 0.00004 0.00064 0.00000
|
|
339 14F+2 0.00008 0.00014 0.00015 -0.00219 -0.00645
|
|
340 14F-2 0.00014 0.00031 0.00014 -0.00379 -0.01307
|
|
341 14F+3 0.00000 -0.00018 0.00032 0.00000 0.00575
|
|
342 14F-3 0.00024 0.00048 0.00028 -0.00444 -0.01036
|
|
343 15G 0 0.00002 0.00001 0.00001 0.00021 0.00020
|
|
344 15G+1 -0.00003 -0.00003 -0.00002 0.00019 0.00054
|
|
345 15G-1 -0.00002 -0.00002 -0.00001 0.00011 0.00023
|
|
346 15G+2 -0.00001 -0.00001 -0.00002 0.00002 -0.00022
|
|
347 15G-2 -0.00002 -0.00003 -0.00001 0.00003 -0.00022
|
|
348 15G+3 0.00000 0.00000 0.00001 0.00000 0.00013
|
|
349 15G-3 0.00003 0.00003 0.00002 -0.00013 -0.00097
|
|
350 15G+4 -0.00002 -0.00003 0.00000 0.00025 0.00049
|
|
351 15G-4 0.00003 0.00003 0.00003 -0.00042 -0.00028
|
|
16 17 18 19 20
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.13455 0.13658 0.21323 0.21323 0.22682
|
|
1 1 C 1S 0.00000 0.00901 0.00000 0.00000 -0.02356
|
|
2 2S 0.00000 -0.02400 0.00000 0.00000 0.04060
|
|
3 3S 0.00000 -0.04393 0.00000 0.00000 -0.02013
|
|
4 4S 0.00000 0.32804 0.00000 0.00000 0.06197
|
|
5 5S 0.00000 -0.25460 0.00000 0.00000 1.19034
|
|
6 6S 0.00000 -0.97797 0.00000 0.00000 1.58698
|
|
7 7PX 0.00000 0.00000 0.00000 -0.00257 0.00000
|
|
8 7PY 0.03272 0.00000 -0.00257 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.03731 0.00000 0.00000 0.05849
|
|
10 8PX 0.00000 0.00000 0.00000 0.08009 0.00000
|
|
11 8PY 0.17813 0.00000 0.08009 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.03116 0.00000 0.00000 0.10319
|
|
13 9PX 0.00000 0.00000 0.00000 -1.39322 0.00000
|
|
14 9PY -1.24469 0.00000 -1.39322 0.00000 0.00000
|
|
15 9PZ 0.00000 -0.22134 0.00000 0.00000 0.08508
|
|
16 10PX 0.00000 0.00000 0.00000 -4.53053 0.00000
|
|
17 10PY -5.90293 0.00000 -4.53053 0.00000 0.00000
|
|
18 10PZ 0.00000 -2.05827 0.00000 0.00000 0.55324
|
|
19 11PX 0.00000 0.00000 0.00000 -4.31108 0.00000
|
|
20 11PY 0.98018 0.00000 -4.31108 0.00000 0.00000
|
|
21 11PZ 0.00000 -2.44325 0.00000 0.00000 -1.41683
|
|
22 12D 0 0.00000 0.00022 0.00000 0.00000 0.00365
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.00498 0.00000
|
|
24 12D-1 -0.00200 0.00000 -0.00498 0.00000 0.00000
|
|
25 12D+2 -0.00272 0.00000 -0.00868 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.00868 0.00000
|
|
27 13D 0 0.00000 0.01016 0.00000 0.00000 -0.02185
|
|
28 13D+1 0.00000 0.00000 0.00000 0.02259 0.00000
|
|
29 13D-1 0.00415 0.00000 0.02259 0.00000 0.00000
|
|
30 13D+2 0.00206 0.00000 0.02751 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.02751 0.00000
|
|
32 14D 0 0.00000 -0.01226 0.00000 0.00000 0.22698
|
|
33 14D+1 0.00000 0.00000 0.00000 0.22386 0.00000
|
|
34 14D-1 0.38894 0.00000 0.22386 0.00000 0.00000
|
|
35 14D+2 0.58274 0.00000 0.40847 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.40847 0.00000
|
|
37 15D 0 0.00000 -0.81178 0.00000 0.00000 -0.16719
|
|
38 15D+1 0.00000 0.00000 0.00000 0.72644 0.00000
|
|
39 15D-1 0.78707 0.00000 0.72644 0.00000 0.00000
|
|
40 15D+2 1.52128 0.00000 1.47310 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 1.47310 0.00000
|
|
42 16F 0 0.00000 0.00242 0.00000 0.00000 -0.00340
|
|
43 16F+1 0.00000 0.00000 0.00000 -0.00322 0.00000
|
|
44 16F-1 -0.00430 0.00000 -0.00322 0.00000 0.00000
|
|
45 16F+2 0.00344 0.00000 -0.00129 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 -0.00129 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.00404 0.00000 0.00000 -0.00402
|
|
49 17F 0 0.00000 -0.00271 0.00000 0.00000 0.03646
|
|
50 17F+1 0.00000 0.00000 0.00000 0.05617 0.00000
|
|
51 17F-1 0.05451 0.00000 0.05617 0.00000 0.00000
|
|
52 17F+2 -0.05396 0.00000 -0.02596 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 -0.02596 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.01885 0.00000 0.00000 0.01753
|
|
56 18F 0 0.00000 -0.11649 0.00000 0.00000 -0.02207
|
|
57 18F+1 0.00000 0.00000 0.00000 0.15632 0.00000
|
|
58 18F-1 0.09647 0.00000 0.15632 0.00000 0.00000
|
|
59 18F+2 -0.10576 0.00000 -0.04969 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 -0.04969 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.06857 0.00000 0.00000 0.06945
|
|
63 19G 0 0.00000 -0.00073 0.00000 0.00000 -0.00095
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.00450 0.00000
|
|
65 19G-1 -0.00051 0.00000 -0.00450 0.00000 0.00000
|
|
66 19G+2 -0.00041 0.00000 -0.00130 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 -0.00130 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00167 0.00000 0.00000 0.00307
|
|
70 19G+4 -0.00160 0.00000 -0.00551 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00551 0.00000
|
|
72 20G 0 0.00000 -0.01677 0.00000 0.00000 -0.01766
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.01062 0.00000
|
|
74 20G-1 -0.04633 0.00000 -0.01062 0.00000 0.00000
|
|
75 20G+2 -0.02217 0.00000 -0.02250 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 -0.02250 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 -0.00467 0.00000 0.00000 -0.00286
|
|
79 20G+4 -0.06385 0.00000 -0.04328 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.04328 0.00000
|
|
81 21H 0 0.00000 -0.00026 0.00000 0.00000 0.00169
|
|
82 21H+1 0.00000 0.00000 0.00000 -0.00248 0.00000
|
|
83 21H-1 -0.00167 0.00000 -0.00248 0.00000 0.00000
|
|
84 21H+2 0.00293 0.00000 -0.00044 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 -0.00044 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 -0.00148 0.00000 0.00000 -0.00484
|
|
88 21H+4 0.00568 0.00000 0.00236 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.00236 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 -0.00160 0.00000
|
|
91 21H-5 -0.00265 0.00000 0.00160 0.00000 0.00000
|
|
92 2 Cl 1S 0.00000 0.02391 0.00000 0.00000 -0.01071
|
|
93 2S 0.00000 -0.02928 0.00000 0.00000 0.01143
|
|
94 3S 0.00000 0.12501 0.00000 0.00000 -0.06055
|
|
95 4S 0.00000 0.00125 0.00000 0.00000 -0.02044
|
|
96 5S 0.00000 0.00779 0.00000 0.00000 0.00397
|
|
97 6S 0.00000 -0.08186 0.00000 0.00000 0.09208
|
|
98 7S 0.00000 4.45515 0.00000 0.00000 -0.24263
|
|
99 8PX 0.00000 0.00000 0.00000 -0.00731 0.00000
|
|
100 8PY -0.00287 0.00000 -0.00731 0.00000 0.00000
|
|
101 8PZ 0.00000 0.01370 0.00000 0.00000 -0.01066
|
|
102 9PX 0.00000 0.00000 0.00000 0.02208 0.00000
|
|
103 9PY 0.01086 0.00000 0.02208 0.00000 0.00000
|
|
104 9PZ 0.00000 -0.04261 0.00000 0.00000 0.02978
|
|
105 10PX 0.00000 0.00000 0.00000 0.01922 0.00000
|
|
106 10PY 0.02201 0.00000 0.01922 0.00000 0.00000
|
|
107 10PZ 0.00000 -0.04883 0.00000 0.00000 0.01706
|
|
108 11PX 0.00000 0.00000 0.00000 0.03320 0.00000
|
|
109 11PY -0.05010 0.00000 0.03320 0.00000 0.00000
|
|
110 11PZ 0.00000 0.11225 0.00000 0.00000 0.02133
|
|
111 12PX 0.00000 0.00000 0.00000 0.09036 0.00000
|
|
112 12PY 0.24963 0.00000 0.09036 0.00000 0.00000
|
|
113 12PZ 0.00000 -1.46546 0.00000 0.00000 0.07505
|
|
114 13PX 0.00000 0.00000 0.00000 0.72779 0.00000
|
|
115 13PY 0.01479 0.00000 0.72779 0.00000 0.00000
|
|
116 13PZ 0.00000 -1.79301 0.00000 0.00000 1.24621
|
|
117 14D 0 0.00000 0.69653 0.00000 0.00000 -0.25449
|
|
118 14D+1 0.00000 0.00000 0.00000 -0.06436 0.00000
|
|
119 14D-1 -0.16819 0.00000 -0.06436 0.00000 0.00000
|
|
120 14D+2 -0.06197 0.00000 -0.11150 0.00000 0.00000
|
|
121 14D-2 0.00000 0.00000 0.00000 -0.11150 0.00000
|
|
122 15D 0 0.00000 -0.05890 0.00000 0.00000 0.15827
|
|
123 15D+1 0.00000 0.00000 0.00000 0.05341 0.00000
|
|
124 15D-1 0.01054 0.00000 0.05341 0.00000 0.00000
|
|
125 15D+2 0.02343 0.00000 -0.00273 0.00000 0.00000
|
|
126 15D-2 0.00000 0.00000 0.00000 -0.00273 0.00000
|
|
127 16D 0 0.00000 -0.00488 0.00000 0.00000 0.01866
|
|
128 16D+1 0.00000 0.00000 0.00000 -0.00404 0.00000
|
|
129 16D-1 -0.00738 0.00000 -0.00404 0.00000 0.00000
|
|
130 16D+2 -0.00259 0.00000 -0.01376 0.00000 0.00000
|
|
131 16D-2 0.00000 0.00000 0.00000 -0.01376 0.00000
|
|
132 17D 0 0.00000 -0.00461 0.00000 0.00000 0.01882
|
|
133 17D+1 0.00000 0.00000 0.00000 0.00611 0.00000
|
|
134 17D-1 -0.00127 0.00000 0.00611 0.00000 0.00000
|
|
135 17D+2 0.00234 0.00000 -0.00283 0.00000 0.00000
|
|
136 17D-2 0.00000 0.00000 0.00000 -0.00283 0.00000
|
|
137 18F 0 0.00000 -0.14108 0.00000 0.00000 0.18538
|
|
138 18F+1 0.00000 0.00000 0.00000 -0.04499 0.00000
|
|
139 18F-1 0.04856 0.00000 -0.04499 0.00000 0.00000
|
|
140 18F+2 0.03470 0.00000 0.03086 0.00000 0.00000
|
|
141 18F-2 0.00000 0.00000 0.00000 0.03086 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 -0.00177 0.00000 0.00000 0.00085
|
|
144 19F 0 0.00000 -0.01768 0.00000 0.00000 -0.04799
|
|
145 19F+1 0.00000 0.00000 0.00000 0.01449 0.00000
|
|
146 19F-1 0.00199 0.00000 0.01449 0.00000 0.00000
|
|
147 19F+2 -0.01168 0.00000 -0.00294 0.00000 0.00000
|
|
148 19F-2 0.00000 0.00000 0.00000 -0.00294 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 -0.00038 0.00000 0.00000 -0.00154
|
|
151 20F 0 0.00000 0.00805 0.00000 0.00000 0.00481
|
|
152 20F+1 0.00000 0.00000 0.00000 -0.00435 0.00000
|
|
153 20F-1 -0.00082 0.00000 -0.00435 0.00000 0.00000
|
|
154 20F+2 0.00253 0.00000 0.00131 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00000 0.00000 0.00131 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00025 0.00000 0.00000 0.00053
|
|
158 21G 0 0.00000 0.02886 0.00000 0.00000 -0.03532
|
|
159 21G+1 0.00000 0.00000 0.00000 0.01091 0.00000
|
|
160 21G-1 -0.01308 0.00000 0.01091 0.00000 0.00000
|
|
161 21G+2 -0.00309 0.00000 -0.00635 0.00000 0.00000
|
|
162 21G-2 0.00000 0.00000 0.00000 -0.00635 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00113 0.00000 0.00000 0.00030
|
|
165 21G+4 -0.00263 0.00000 -0.00293 0.00000 0.00000
|
|
166 21G-4 0.00000 0.00000 0.00000 0.00293 0.00000
|
|
167 22G 0 0.00000 -0.00341 0.00000 0.00000 0.00815
|
|
168 22G+1 0.00000 0.00000 0.00000 -0.00222 0.00000
|
|
169 22G-1 0.00156 0.00000 -0.00222 0.00000 0.00000
|
|
170 22G+2 0.00093 0.00000 0.00121 0.00000 0.00000
|
|
171 22G-2 0.00000 0.00000 0.00000 0.00121 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 -0.00013 0.00000 0.00000 0.00013
|
|
174 22G+4 0.00084 0.00000 0.00093 0.00000 0.00000
|
|
175 22G-4 0.00000 0.00000 0.00000 -0.00093 0.00000
|
|
176 23H 0 0.00000 -0.00427 0.00000 0.00000 0.00435
|
|
177 23H+1 0.00000 0.00000 0.00000 0.00024 0.00000
|
|
178 23H-1 0.00253 0.00000 0.00024 0.00000 0.00000
|
|
179 23H+2 0.00021 0.00000 0.00028 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00000 0.00000 0.00028 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 -0.00027 0.00000 0.00000 -0.00015
|
|
183 23H+4 0.00025 0.00000 0.00037 0.00000 0.00000
|
|
184 23H-4 0.00000 0.00000 0.00000 -0.00037 0.00000
|
|
185 23H+5 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
186 23H-5 -0.00003 0.00000 -0.00003 0.00000 0.00000
|
|
187 3 H 1S 0.00342 -0.00285 0.01534 0.00000 -0.00415
|
|
188 2S -0.07132 0.01436 -0.08723 0.00000 -0.00331
|
|
189 3S 1.38181 0.04694 1.19290 0.00000 0.05893
|
|
190 4S 7.87030 -0.62733 7.17272 0.00000 -0.70887
|
|
191 5S -4.18977 -0.67043 2.78741 0.00000 -0.05698
|
|
192 6PX 0.00000 0.00000 0.00000 -0.00328 0.00000
|
|
193 6PY -0.00136 -0.00141 -0.00116 0.00000 0.00134
|
|
194 6PZ 0.00128 -0.00118 0.00061 0.00000 -0.00227
|
|
195 7PX 0.00000 0.00000 0.00000 0.00747 0.00000
|
|
196 7PY 0.00956 0.00252 0.02373 0.00000 -0.01012
|
|
197 7PZ -0.00756 0.00078 -0.01198 0.00000 0.01141
|
|
198 8PX 0.00000 0.00000 0.00000 -0.01473 0.00000
|
|
199 8PY -0.52381 -0.04074 -0.42788 0.00000 0.03164
|
|
200 8PZ 0.21338 0.00156 0.20074 0.00000 -0.00722
|
|
201 9PX 0.00000 0.00000 0.00000 0.11066 0.00000
|
|
202 9PY -2.03795 0.24464 -1.89542 0.00000 0.14462
|
|
203 9PZ 0.86987 0.07474 0.95884 0.00000 0.13361
|
|
204 10D 0 0.00182 0.00059 0.00227 0.00000 0.00081
|
|
205 10D+1 0.00000 0.00000 0.00000 -0.00281 0.00000
|
|
206 10D-1 0.00156 0.00067 0.00339 0.00000 0.00170
|
|
207 10D+2 0.00094 -0.00129 0.00266 0.00000 -0.00182
|
|
208 10D-2 0.00000 0.00000 0.00000 0.00215 0.00000
|
|
209 11D 0 -0.01868 -0.00401 -0.01524 0.00000 -0.00184
|
|
210 11D+1 0.00000 0.00000 0.00000 0.01331 0.00000
|
|
211 11D-1 -0.02640 -0.00394 -0.02741 0.00000 -0.01233
|
|
212 11D+2 -0.02940 0.00325 -0.02702 0.00000 0.00823
|
|
213 11D-2 0.00000 0.00000 0.00000 -0.01307 0.00000
|
|
214 12D 0 -0.04558 0.04505 -0.03382 0.00000 0.05996
|
|
215 12D+1 0.00000 0.00000 0.00000 -0.01161 0.00000
|
|
216 12D-1 -0.17259 -0.00644 -0.22911 0.00000 -0.01199
|
|
217 12D+2 -0.20048 0.01429 -0.21010 0.00000 0.02793
|
|
218 12D-2 0.00000 0.00000 0.00000 -0.03011 0.00000
|
|
219 13F 0 -0.00144 -0.00034 -0.00039 0.00000 -0.00055
|
|
220 13F+1 0.00000 0.00000 0.00000 0.00050 0.00000
|
|
221 13F-1 0.00094 0.00062 0.00121 0.00000 0.00032
|
|
222 13F+2 -0.00156 0.00012 -0.00014 0.00000 0.00069
|
|
223 13F-2 0.00000 0.00000 0.00000 0.00040 0.00000
|
|
224 13F+3 0.00000 0.00000 0.00000 0.00070 0.00000
|
|
225 13F-3 0.00170 0.00056 0.00087 0.00000 0.00029
|
|
226 14F 0 -0.00778 0.00237 -0.01952 0.00000 -0.00001
|
|
227 14F+1 0.00000 0.00000 0.00000 -0.00291 0.00000
|
|
228 14F-1 -0.00221 -0.00907 -0.00772 0.00000 -0.01505
|
|
229 14F+2 -0.01679 -0.00102 -0.03233 0.00000 -0.00767
|
|
230 14F-2 0.00000 0.00000 0.00000 -0.00959 0.00000
|
|
231 14F+3 0.00000 0.00000 0.00000 -0.01523 0.00000
|
|
232 14F-3 0.01196 -0.00670 0.02063 0.00000 -0.00963
|
|
233 15G 0 -0.00023 -0.00044 -0.00085 0.00000 -0.00081
|
|
234 15G+1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
235 15G-1 0.00067 -0.00047 0.00171 0.00000 -0.00024
|
|
236 15G+2 -0.00035 -0.00055 -0.00063 0.00000 -0.00103
|
|
237 15G-2 0.00000 0.00000 0.00000 -0.00020 0.00000
|
|
238 15G+3 0.00000 0.00000 0.00000 -0.00085 0.00000
|
|
239 15G-3 0.00113 -0.00012 0.00192 0.00000 0.00001
|
|
240 15G+4 0.00056 -0.00047 0.00137 0.00000 -0.00063
|
|
241 15G-4 0.00000 0.00000 0.00000 0.00092 0.00000
|
|
242 4 H 1S -0.00171 -0.00285 -0.00767 0.01329 -0.00415
|
|
243 2S 0.03566 0.01436 0.04362 -0.07555 -0.00331
|
|
244 3S -0.69091 0.04694 -0.59645 1.03308 0.05893
|
|
245 4S -3.93515 -0.62733 -3.58636 6.21176 -0.70887
|
|
246 5S 2.09489 -0.67043 -1.39370 2.41396 -0.05698
|
|
247 6PX 0.00084 -0.00123 -0.00092 -0.00169 0.00116
|
|
248 6PY 0.00011 0.00071 -0.00275 -0.00092 -0.00067
|
|
249 6PZ -0.00064 -0.00118 -0.00030 0.00053 -0.00227
|
|
250 7PX -0.00506 0.00218 -0.00704 0.01966 -0.00877
|
|
251 7PY 0.00080 -0.00126 0.01153 -0.00704 0.00506
|
|
252 7PZ 0.00378 0.00078 0.00599 -0.01037 0.01141
|
|
253 8PX 0.24508 -0.03529 0.17890 -0.32459 0.02740
|
|
254 8PY -0.09932 0.02037 -0.11801 0.17890 -0.01582
|
|
255 8PZ -0.10669 0.00156 -0.10037 0.17385 -0.00722
|
|
256 9PX 0.93708 0.21187 0.86866 -1.39390 0.12524
|
|
257 9PY -0.41488 -0.12232 -0.39086 0.86866 -0.07231
|
|
258 9PZ -0.43494 0.07474 -0.47942 0.83038 0.13361
|
|
259 10D 0 -0.00091 0.00059 -0.00113 0.00196 0.00081
|
|
260 10D+1 -0.00159 0.00058 -0.00269 0.00184 0.00148
|
|
261 10D-1 -0.00119 -0.00034 -0.00126 -0.00269 -0.00085
|
|
262 10D+2 -0.00003 0.00064 0.00228 -0.00022 0.00091
|
|
263 10D-2 -0.00056 -0.00111 -0.00022 0.00253 -0.00157
|
|
264 11D 0 0.00934 -0.00401 0.00762 -0.01320 -0.00184
|
|
265 11D+1 0.01630 -0.00341 0.01763 -0.01723 -0.01068
|
|
266 11D-1 0.00183 0.00197 0.00313 0.01763 0.00617
|
|
267 11D+2 -0.00952 -0.00162 -0.01656 0.00604 -0.00412
|
|
268 11D-2 0.01148 0.00281 0.00604 -0.02354 0.00713
|
|
269 12D 0 0.02279 0.04505 0.01691 -0.02929 0.05996
|
|
270 12D+1 0.06919 -0.00557 0.09418 -0.17473 -0.01038
|
|
271 12D-1 -0.05275 0.00322 -0.06599 0.09418 0.00600
|
|
272 12D+2 -0.09523 -0.00715 -0.07511 0.07794 -0.01397
|
|
273 12D-2 0.06077 0.01238 0.07794 -0.16510 0.02419
|
|
274 13F 0 0.00072 -0.00034 0.00019 -0.00034 -0.00055
|
|
275 13F+1 -0.00035 0.00053 -0.00031 0.00103 0.00028
|
|
276 13F-1 0.00034 -0.00031 0.00068 -0.00031 -0.00016
|
|
277 13F+2 -0.00073 -0.00006 0.00026 0.00023 -0.00034
|
|
278 13F-2 0.00048 0.00010 0.00023 0.00000 0.00060
|
|
279 13F+3 -0.00029 0.00000 -0.00060 -0.00035 0.00000
|
|
280 13F-3 -0.00085 0.00056 -0.00043 0.00075 0.00029
|
|
281 14F 0 0.00389 0.00237 0.00976 -0.01690 -0.00001
|
|
282 14F+1 0.00000 -0.00785 0.00208 -0.00652 -0.01303
|
|
283 14F-1 -0.00221 0.00453 -0.00412 0.00208 0.00753
|
|
284 14F+2 -0.00563 0.00051 -0.01528 0.00985 0.00384
|
|
285 14F-2 0.00645 -0.00089 0.00985 -0.02665 -0.00664
|
|
286 14F+3 0.00996 0.00000 0.01319 0.00762 0.00000
|
|
287 14F-3 -0.00598 -0.00670 -0.01031 0.01787 -0.00963
|
|
288 15G 0 0.00012 -0.00044 0.00042 -0.00073 -0.00081
|
|
289 15G+1 -0.00023 -0.00040 -0.00078 0.00126 -0.00021
|
|
290 15G-1 0.00027 0.00023 0.00036 -0.00078 0.00012
|
|
291 15G+2 0.00003 0.00028 -0.00031 0.00019 0.00051
|
|
292 15G-2 0.00022 -0.00048 0.00019 -0.00052 -0.00089
|
|
293 15G+3 0.00022 0.00000 0.00074 0.00042 0.00000
|
|
294 15G-3 -0.00056 -0.00012 -0.00096 0.00166 0.00001
|
|
295 15G+4 -0.00028 0.00023 -0.00034 -0.00099 0.00032
|
|
296 15G-4 0.00049 0.00040 0.00099 -0.00080 0.00055
|
|
297 5 H 1S -0.00171 -0.00285 -0.00767 -0.01329 -0.00415
|
|
298 2S 0.03566 0.01436 0.04362 0.07555 -0.00331
|
|
299 3S -0.69091 0.04694 -0.59645 -1.03308 0.05893
|
|
300 4S -3.93515 -0.62733 -3.58636 -6.21176 -0.70887
|
|
301 5S 2.09489 -0.67043 -1.39370 -2.41396 -0.05698
|
|
302 6PX -0.00084 0.00123 0.00092 -0.00169 -0.00116
|
|
303 6PY 0.00011 0.00071 -0.00275 0.00092 -0.00067
|
|
304 6PZ -0.00064 -0.00118 -0.00030 -0.00053 -0.00227
|
|
305 7PX 0.00506 -0.00218 0.00704 0.01966 0.00877
|
|
306 7PY 0.00080 -0.00126 0.01153 0.00704 0.00506
|
|
307 7PZ 0.00378 0.00078 0.00599 0.01037 0.01141
|
|
308 8PX -0.24508 0.03529 -0.17890 -0.32459 -0.02740
|
|
309 8PY -0.09932 0.02037 -0.11801 -0.17890 -0.01582
|
|
310 8PZ -0.10669 0.00156 -0.10037 -0.17385 -0.00722
|
|
311 9PX -0.93708 -0.21187 -0.86866 -1.39390 -0.12524
|
|
312 9PY -0.41488 -0.12232 -0.39086 -0.86866 -0.07231
|
|
313 9PZ -0.43494 0.07474 -0.47942 -0.83038 0.13361
|
|
314 10D 0 -0.00091 0.00059 -0.00113 -0.00196 0.00081
|
|
315 10D+1 0.00159 -0.00058 0.00269 0.00184 -0.00148
|
|
316 10D-1 -0.00119 -0.00034 -0.00126 0.00269 -0.00085
|
|
317 10D+2 -0.00003 0.00064 0.00228 0.00022 0.00091
|
|
318 10D-2 0.00056 0.00111 0.00022 0.00253 0.00157
|
|
319 11D 0 0.00934 -0.00401 0.00762 0.01320 -0.00184
|
|
320 11D+1 -0.01630 0.00341 -0.01763 -0.01723 0.01068
|
|
321 11D-1 0.00183 0.00197 0.00313 -0.01763 0.00617
|
|
322 11D+2 -0.00952 -0.00162 -0.01656 -0.00604 -0.00412
|
|
323 11D-2 -0.01148 -0.00281 -0.00604 -0.02354 -0.00713
|
|
324 12D 0 0.02279 0.04505 0.01691 0.02929 0.05996
|
|
325 12D+1 -0.06919 0.00557 -0.09418 -0.17473 0.01038
|
|
326 12D-1 -0.05275 0.00322 -0.06599 -0.09418 0.00600
|
|
327 12D+2 -0.09523 -0.00715 -0.07511 -0.07794 -0.01397
|
|
328 12D-2 -0.06077 -0.01238 -0.07794 -0.16510 -0.02419
|
|
329 13F 0 0.00072 -0.00034 0.00019 0.00034 -0.00055
|
|
330 13F+1 0.00035 -0.00053 0.00031 0.00103 -0.00028
|
|
331 13F-1 0.00034 -0.00031 0.00068 0.00031 -0.00016
|
|
332 13F+2 -0.00073 -0.00006 0.00026 -0.00023 -0.00034
|
|
333 13F-2 -0.00048 -0.00010 -0.00023 0.00000 -0.00060
|
|
334 13F+3 0.00029 0.00000 0.00060 -0.00035 0.00000
|
|
335 13F-3 -0.00085 0.00056 -0.00043 -0.00075 0.00029
|
|
336 14F 0 0.00389 0.00237 0.00976 0.01690 -0.00001
|
|
337 14F+1 0.00000 0.00785 -0.00208 -0.00652 0.01303
|
|
338 14F-1 -0.00221 0.00453 -0.00412 -0.00208 0.00753
|
|
339 14F+2 -0.00563 0.00051 -0.01528 -0.00985 0.00384
|
|
340 14F-2 -0.00645 0.00089 -0.00985 -0.02665 0.00664
|
|
341 14F+3 -0.00996 0.00000 -0.01319 0.00762 0.00000
|
|
342 14F-3 -0.00598 -0.00670 -0.01031 -0.01787 -0.00963
|
|
343 15G 0 0.00012 -0.00044 0.00042 0.00073 -0.00081
|
|
344 15G+1 0.00023 0.00040 0.00078 0.00126 0.00021
|
|
345 15G-1 0.00027 0.00023 0.00036 0.00078 0.00012
|
|
346 15G+2 0.00003 0.00028 -0.00031 -0.00019 0.00051
|
|
347 15G-2 -0.00022 0.00048 -0.00019 -0.00052 0.00089
|
|
348 15G+3 -0.00022 0.00000 -0.00074 0.00042 0.00000
|
|
349 15G-3 -0.00056 -0.00012 -0.00096 -0.00166 0.00001
|
|
350 15G+4 -0.00028 0.00023 -0.00034 0.00099 0.00032
|
|
351 15G-4 -0.00049 -0.00040 -0.00099 -0.00080 -0.00055
|
|
21 22 23 24 25
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.28906 0.31222 0.31222 0.39207 0.41167
|
|
1 1 C 1S 0.02391 0.00000 0.00000 0.00831 0.00000
|
|
2 2S -0.05398 0.00000 0.00000 -0.06365 0.00000
|
|
3 3S -0.04523 0.00000 0.00000 -0.23094 0.00000
|
|
4 4S -0.81163 0.00000 0.00000 -0.35963 0.00000
|
|
5 5S 6.63560 0.00000 0.00000 11.97063 0.00000
|
|
6 6S 11.96127 0.00000 0.00000 16.62649 0.00000
|
|
7 7PX 0.00000 -0.00439 0.00000 0.00000 -0.07529
|
|
8 7PY 0.00000 0.00000 -0.00439 0.00000 0.00000
|
|
9 7PZ -0.05281 0.00000 0.00000 0.03198 0.00000
|
|
10 8PX 0.00000 -0.00097 0.00000 0.00000 0.00824
|
|
11 8PY 0.00000 0.00000 -0.00097 0.00000 0.00000
|
|
12 8PZ -0.07326 0.00000 0.00000 0.23389 0.00000
|
|
13 9PX 0.00000 0.35761 0.00000 0.00000 -1.47442
|
|
14 9PY 0.00000 0.00000 0.35761 0.00000 0.00000
|
|
15 9PZ -0.81204 0.00000 0.00000 -1.45132 0.00000
|
|
16 10PX 0.00000 -1.64636 0.00000 0.00000 -7.80305
|
|
17 10PY 0.00000 0.00000 -1.64636 0.00000 0.00000
|
|
18 10PZ 0.07139 0.00000 0.00000 -7.68526 0.00000
|
|
19 11PX 0.00000 -0.35203 0.00000 0.00000 2.44727
|
|
20 11PY 0.00000 0.00000 -0.35203 0.00000 0.00000
|
|
21 11PZ 0.76608 0.00000 0.00000 -2.20757 0.00000
|
|
22 12D 0 0.00669 0.00000 0.00000 -0.00016 0.00000
|
|
23 12D+1 0.00000 0.00048 0.00000 0.00000 -0.00183
|
|
24 12D-1 0.00000 0.00000 0.00048 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00211 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00211 0.00000 0.00000 -0.00088
|
|
27 13D 0 -0.01960 0.00000 0.00000 0.00133 0.00000
|
|
28 13D+1 0.00000 -0.00885 0.00000 0.00000 -0.03438
|
|
29 13D-1 0.00000 0.00000 -0.00885 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.02526 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.02526 0.00000 0.00000 -0.02582
|
|
32 14D 0 -0.21091 0.00000 0.00000 -0.88571 0.00000
|
|
33 14D+1 0.00000 -0.17433 0.00000 0.00000 0.66248
|
|
34 14D-1 0.00000 0.00000 -0.17433 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.04503 0.00000 0.00000
|
|
36 14D-2 0.00000 0.04503 0.00000 0.00000 0.55807
|
|
37 15D 0 0.45432 0.00000 0.00000 -2.75686 0.00000
|
|
38 15D+1 0.00000 -0.82873 0.00000 0.00000 0.85832
|
|
39 15D-1 0.00000 0.00000 -0.82873 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.73714 0.00000 0.00000
|
|
41 15D-2 0.00000 0.73714 0.00000 0.00000 1.40646
|
|
42 16F 0 -0.00410 0.00000 0.00000 0.00053 0.00000
|
|
43 16F+1 0.00000 -0.00372 0.00000 0.00000 -0.00219
|
|
44 16F-1 0.00000 0.00000 -0.00372 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00217 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00217 0.00000 0.00000 0.00894
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00658 0.00000 0.00000 0.00458 0.00000
|
|
49 17F 0 0.06975 0.00000 0.00000 0.09678 0.00000
|
|
50 17F+1 0.00000 0.01889 0.00000 0.00000 0.01654
|
|
51 17F-1 0.00000 0.00000 0.01889 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00585 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00585 0.00000 0.00000 -0.09012
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.11252 0.00000 0.00000 -0.18474 0.00000
|
|
56 18F 0 0.38941 0.00000 0.00000 0.23878 0.00000
|
|
57 18F+1 0.00000 -0.04494 0.00000 0.00000 -0.08296
|
|
58 18F-1 0.00000 0.00000 -0.04494 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.05414 0.00000 0.00000
|
|
60 18F-2 0.00000 0.05414 0.00000 0.00000 -0.22376
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 -0.28372 0.00000 0.00000 -0.46525 0.00000
|
|
63 19G 0 -0.00193 0.00000 0.00000 -0.00241 0.00000
|
|
64 19G+1 0.00000 0.00290 0.00000 0.00000 0.00302
|
|
65 19G-1 0.00000 0.00000 0.00290 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.00080 0.00000 0.00000
|
|
67 19G-2 0.00000 -0.00080 0.00000 0.00000 0.00158
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00144 0.00000 0.00000 0.00544 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00335 0.00000 0.00000
|
|
71 19G-4 0.00000 -0.00335 0.00000 0.00000 -0.00033
|
|
72 20G 0 0.01665 0.00000 0.00000 -0.02385 0.00000
|
|
73 20G+1 0.00000 -0.01381 0.00000 0.00000 -0.09116
|
|
74 20G-1 0.00000 0.00000 -0.01381 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.01128 0.00000 0.00000
|
|
76 20G-2 0.00000 -0.01128 0.00000 0.00000 0.00874
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.06320 0.00000 0.00000 0.11188 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.01896 0.00000 0.00000
|
|
80 20G-4 0.00000 0.01896 0.00000 0.00000 0.07500
|
|
81 21H 0 -0.00164 0.00000 0.00000 -0.00701 0.00000
|
|
82 21H+1 0.00000 -0.00325 0.00000 0.00000 0.00401
|
|
83 21H-1 0.00000 0.00000 -0.00325 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00079 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00079 0.00000 0.00000 0.00505
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 -0.00190 0.00000 0.00000 -0.00250 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00140 0.00000 0.00000
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|
|
343 15G 0 0.00013 0.00061 0.00035 -0.00062 -0.00133
|
|
344 15G+1 0.00075 -0.00055 -0.00041 0.00225 -0.00014
|
|
345 15G-1 0.00043 -0.00041 -0.00008 0.00130 -0.00016
|
|
346 15G+2 0.00017 -0.00037 -0.00045 0.00079 0.00035
|
|
347 15G-2 0.00029 -0.00088 -0.00037 0.00138 0.00129
|
|
348 15G+3 0.00000 -0.00015 0.00026 0.00000 0.00006
|
|
349 15G-3 -0.00077 -0.00003 -0.00002 -0.00163 0.00038
|
|
350 15G+4 0.00059 -0.00067 0.00034 0.00141 0.00042
|
|
351 15G-4 -0.00101 0.00043 0.00067 -0.00245 0.00005
|
|
26 27 28 29 30
|
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.41167 0.42558 0.44868 0.44868 0.50456
|
|
1 1 C 1S 0.00000 -0.06141 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.10074 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.08782 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 1.18290 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -1.89803 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -6.83643 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.04067 0.00000 -0.01948
|
|
8 7PY -0.07529 0.00000 0.00000 -0.04067 0.00000
|
|
9 7PZ 0.00000 -0.03104 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.06782 0.00000 0.25827
|
|
11 8PY 0.00824 0.00000 0.00000 0.06782 0.00000
|
|
12 8PZ 0.00000 -0.00586 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -1.57933 0.00000 -2.53615
|
|
14 9PY -1.47442 0.00000 0.00000 -1.57933 0.00000
|
|
15 9PZ 0.00000 -0.03225 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -6.17690 0.00000 -8.44450
|
|
17 10PY -7.80305 0.00000 0.00000 -6.17690 0.00000
|
|
18 10PZ 0.00000 -4.65508 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 1.55858 0.00000 -1.40559
|
|
20 11PY 2.44727 0.00000 0.00000 1.55858 0.00000
|
|
21 11PZ 0.00000 -0.78426 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.00884 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.00098 0.00000 -0.00244
|
|
24 12D-1 -0.00183 0.00000 0.00000 -0.00098 0.00000
|
|
25 12D+2 -0.00088 0.00000 0.00000 -0.00263 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.00263 0.00000 -0.00407
|
|
27 13D 0 0.00000 0.05591 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.03331 0.00000 -0.00193
|
|
29 13D-1 -0.03438 0.00000 0.00000 0.03331 0.00000
|
|
30 13D+2 -0.02582 0.00000 0.00000 -0.02985 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.02985 0.00000 -0.02026
|
|
32 14D 0 0.00000 -0.18553 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00059 0.00000 0.92755
|
|
34 14D-1 0.66248 0.00000 0.00000 0.00059 0.00000
|
|
35 14D+2 0.55807 0.00000 0.00000 1.00149 0.00000
|
|
36 14D-2 0.00000 0.00000 1.00149 0.00000 1.74103
|
|
37 15D 0 0.00000 -1.26551 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.98638 0.00000 2.43585
|
|
39 15D-1 0.85832 0.00000 0.00000 0.98638 0.00000
|
|
40 15D+2 1.40646 0.00000 0.00000 1.49523 0.00000
|
|
41 15D-2 0.00000 0.00000 1.49523 0.00000 3.85568
|
|
42 16F 0 0.00000 0.00706 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.01245 0.00000 -0.00177
|
|
44 16F-1 -0.00219 0.00000 0.00000 -0.01245 0.00000
|
|
45 16F+2 0.00894 0.00000 0.00000 0.00106 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00106 0.00000 0.01125
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.00505 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 -0.04687 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.13914 0.00000 0.06034
|
|
51 17F-1 0.01654 0.00000 0.00000 0.13914 0.00000
|
|
52 17F+2 -0.09012 0.00000 0.00000 -0.02872 0.00000
|
|
53 17F-2 0.00000 0.00000 -0.02872 0.00000 -0.17714
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.04988 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 -0.41140 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.50621 0.00000 0.37875
|
|
58 18F-1 -0.08296 0.00000 0.00000 0.50621 0.00000
|
|
59 18F+2 -0.22376 0.00000 0.00000 0.01657 0.00000
|
|
60 18F-2 0.00000 0.00000 0.01657 0.00000 -0.89703
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.36801 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00528 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.00313 0.00000 -0.00657
|
|
65 19G-1 0.00302 0.00000 0.00000 -0.00313 0.00000
|
|
66 19G+2 0.00158 0.00000 0.00000 -0.00397 0.00000
|
|
67 19G-2 0.00000 0.00000 -0.00397 0.00000 -0.00197
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00032 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00033 0.00000 0.00000 0.00112 0.00000
|
|
71 19G-4 0.00000 0.00000 -0.00112 0.00000 0.00592
|
|
72 20G 0 0.00000 -0.05131 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.01077 0.00000 -0.08875
|
|
74 20G-1 -0.09116 0.00000 0.00000 -0.01077 0.00000
|
|
75 20G+2 0.00874 0.00000 0.00000 -0.10673 0.00000
|
|
76 20G-2 0.00000 0.00000 -0.10673 0.00000 -0.01809
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 -0.04572 0.00000 0.00000 0.00000
|
|
79 20G+4 -0.07500 0.00000 0.00000 -0.08162 0.00000
|
|
80 20G-4 0.00000 0.00000 0.08162 0.00000 0.07086
|
|
81 21H 0 0.00000 -0.00222 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 -0.01476 0.00000 0.00242
|
|
83 21H-1 0.00401 0.00000 0.00000 -0.01476 0.00000
|
|
84 21H+2 0.00505 0.00000 0.00000 0.00648 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00648 0.00000 0.01440
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00233 0.00000 0.00000 0.00000
|
|
88 21H+4 0.01197 0.00000 0.00000 -0.00323 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00323 0.00000 -0.00633
|
|
90 21H+5 0.00000 0.00000 0.01742 0.00000 0.01516
|
|
91 21H-5 -0.00153 0.00000 0.00000 -0.01742 0.00000
|
|
92 2 Cl 1S 0.00000 -0.01164 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.02297 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 -0.03351 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.18805 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 -0.68777 0.00000 0.00000 0.00000
|
|
97 6S 0.00000 -0.19936 0.00000 0.00000 0.00000
|
|
98 7S 0.00000 6.86414 0.00000 0.00000 0.00000
|
|
99 8PX 0.00000 0.00000 0.00637 0.00000 0.00583
|
|
100 8PY -0.01147 0.00000 0.00000 0.00637 0.00000
|
|
101 8PZ 0.00000 -0.00408 0.00000 0.00000 0.00000
|
|
102 9PX 0.00000 0.00000 -0.01921 0.00000 -0.01947
|
|
103 9PY 0.03968 0.00000 0.00000 -0.01921 0.00000
|
|
104 9PZ 0.00000 0.00276 0.00000 0.00000 0.00000
|
|
105 10PX 0.00000 0.00000 -0.01639 0.00000 -0.02914
|
|
106 10PY 0.06421 0.00000 0.00000 -0.01639 0.00000
|
|
107 10PZ 0.00000 -0.07020 0.00000 0.00000 0.00000
|
|
108 11PX 0.00000 0.00000 -0.02627 0.00000 0.04769
|
|
109 11PY -0.08693 0.00000 0.00000 -0.02627 0.00000
|
|
110 11PZ 0.00000 0.61480 0.00000 0.00000 0.00000
|
|
111 12PX 0.00000 0.00000 -0.12510 0.00000 -0.47585
|
|
112 12PY 0.64104 0.00000 0.00000 -0.12510 0.00000
|
|
113 12PZ 0.00000 -3.71858 0.00000 0.00000 0.00000
|
|
114 13PX 0.00000 0.00000 -0.30626 0.00000 0.36390
|
|
115 13PY -0.44979 0.00000 0.00000 -0.30626 0.00000
|
|
116 13PZ 0.00000 -1.83045 0.00000 0.00000 0.00000
|
|
117 14D 0 0.00000 1.73317 0.00000 0.00000 0.00000
|
|
118 14D+1 0.00000 0.00000 -0.13792 0.00000 0.08993
|
|
119 14D-1 -0.06399 0.00000 0.00000 -0.13792 0.00000
|
|
120 14D+2 -0.01316 0.00000 0.00000 -0.33015 0.00000
|
|
121 14D-2 0.00000 0.00000 -0.33015 0.00000 0.54697
|
|
122 15D 0 0.00000 -0.02758 0.00000 0.00000 0.00000
|
|
123 15D+1 0.00000 0.00000 -0.04691 0.00000 -0.01438
|
|
124 15D-1 0.06041 0.00000 0.00000 -0.04691 0.00000
|
|
125 15D+2 0.01448 0.00000 0.00000 0.00981 0.00000
|
|
126 15D-2 0.00000 0.00000 0.00981 0.00000 0.04710
|
|
127 16D 0 0.00000 -0.02199 0.00000 0.00000 0.00000
|
|
128 16D+1 0.00000 0.00000 -0.05267 0.00000 -0.03554
|
|
129 16D-1 0.04100 0.00000 0.00000 -0.05267 0.00000
|
|
130 16D+2 0.00233 0.00000 0.00000 -0.04541 0.00000
|
|
131 16D-2 0.00000 0.00000 -0.04541 0.00000 0.09811
|
|
132 17D 0 0.00000 0.00309 0.00000 0.00000 0.00000
|
|
133 17D+1 0.00000 0.00000 -0.01541 0.00000 -0.00681
|
|
134 17D-1 0.01250 0.00000 0.00000 -0.01541 0.00000
|
|
135 17D+2 0.00206 0.00000 0.00000 -0.00698 0.00000
|
|
136 17D-2 0.00000 0.00000 -0.00698 0.00000 0.02328
|
|
137 18F 0 0.00000 -0.43603 0.00000 0.00000 0.00000
|
|
138 18F+1 0.00000 0.00000 -0.17220 0.00000 -0.15868
|
|
139 18F-1 0.16683 0.00000 0.00000 -0.17220 0.00000
|
|
140 18F+2 0.03122 0.00000 0.00000 0.04496 0.00000
|
|
141 18F-2 0.00000 0.00000 0.04496 0.00000 0.07755
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 -0.00219 0.00000 0.00000 0.00000
|
|
144 19F 0 0.00000 -0.04697 0.00000 0.00000 0.00000
|
|
145 19F+1 0.00000 0.00000 0.04689 0.00000 0.01771
|
|
146 19F-1 -0.03393 0.00000 0.00000 0.04689 0.00000
|
|
147 19F+2 -0.01510 0.00000 0.00000 -0.00170 0.00000
|
|
148 19F-2 0.00000 0.00000 -0.00170 0.00000 -0.06252
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 -0.00244 0.00000 0.00000 0.00000
|
|
151 20F 0 0.00000 0.01526 0.00000 0.00000 0.00000
|
|
152 20F+1 0.00000 0.00000 -0.01314 0.00000 -0.00315
|
|
153 20F-1 0.00332 0.00000 0.00000 -0.01314 0.00000
|
|
154 20F+2 0.00436 0.00000 0.00000 0.00138 0.00000
|
|
155 20F-2 0.00000 0.00000 0.00138 0.00000 0.01579
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00139 0.00000 0.00000 0.00000
|
|
158 21G 0 0.00000 0.08626 0.00000 0.00000 0.00000
|
|
159 21G+1 0.00000 0.00000 0.02544 0.00000 0.02882
|
|
160 21G-1 -0.03436 0.00000 0.00000 0.02544 0.00000
|
|
161 21G+2 0.00108 0.00000 0.00000 -0.00656 0.00000
|
|
162 21G-2 0.00000 0.00000 -0.00656 0.00000 0.02038
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00918 0.00000 0.00000 0.00000
|
|
165 21G+4 -0.00122 0.00000 0.00000 -0.00360 0.00000
|
|
166 21G-4 0.00000 0.00000 0.00360 0.00000 0.00058
|
|
167 22G 0 0.00000 -0.00615 0.00000 0.00000 0.00000
|
|
168 22G+1 0.00000 0.00000 -0.00494 0.00000 -0.00529
|
|
169 22G-1 0.00723 0.00000 0.00000 -0.00494 0.00000
|
|
170 22G+2 0.00001 0.00000 0.00000 0.00068 0.00000
|
|
171 22G-2 0.00000 0.00000 0.00068 0.00000 -0.00121
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 -0.00233 0.00000 0.00000 0.00000
|
|
174 22G+4 0.00039 0.00000 0.00000 0.00114 0.00000
|
|
175 22G-4 0.00000 0.00000 -0.00114 0.00000 -0.00017
|
|
176 23H 0 0.00000 -0.01349 0.00000 0.00000 0.00000
|
|
177 23H+1 0.00000 0.00000 -0.00063 0.00000 -0.00059
|
|
178 23H-1 0.00371 0.00000 0.00000 -0.00063 0.00000
|
|
179 23H+2 0.00029 0.00000 0.00000 -0.00031 0.00000
|
|
180 23H-2 0.00000 0.00000 -0.00031 0.00000 -0.00423
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 -0.00188 0.00000 0.00000 0.00000
|
|
183 23H+4 -0.00002 0.00000 0.00000 0.00049 0.00000
|
|
184 23H-4 0.00000 0.00000 -0.00049 0.00000 0.00019
|
|
185 23H+5 0.00000 0.00000 0.00012 0.00000 0.00009
|
|
186 23H-5 0.00002 0.00000 0.00000 -0.00012 0.00000
|
|
187 3 H 1S 0.01406 -0.00702 0.00000 -0.00076 0.00000
|
|
188 2S -0.00389 -0.07102 0.00000 -0.08588 0.00000
|
|
189 3S 1.63033 0.75968 0.00000 1.63488 0.00000
|
|
190 4S 9.09599 -1.06676 0.00000 7.45459 0.00000
|
|
191 5S -4.30618 0.97732 0.00000 -2.63627 0.00000
|
|
192 6PX 0.00000 0.00000 0.00347 0.00000 -0.00559
|
|
193 6PY 0.00085 0.00383 0.00000 0.00096 0.00000
|
|
194 6PZ 0.00046 0.00076 0.00000 -0.00018 0.00000
|
|
195 7PX 0.00000 0.00000 -0.02056 0.00000 0.03523
|
|
196 7PY 0.01004 -0.02979 0.00000 0.00885 0.00000
|
|
197 7PZ -0.00768 -0.00232 0.00000 -0.00883 0.00000
|
|
198 8PX 0.00000 0.00000 0.02180 0.00000 -0.22281
|
|
199 8PY -0.59863 -0.09487 0.00000 -0.50556 0.00000
|
|
200 8PZ 0.12004 0.06381 0.00000 0.44797 0.00000
|
|
201 9PX 0.00000 0.00000 -0.19757 0.00000 -0.74826
|
|
202 9PY -2.21441 -0.16700 0.00000 -1.70828 0.00000
|
|
203 9PZ 0.40484 0.34053 0.00000 1.64193 0.00000
|
|
204 10D 0 0.00256 0.00323 0.00000 -0.00212 0.00000
|
|
205 10D+1 0.00000 0.00000 -0.00005 0.00000 -0.00251
|
|
206 10D-1 -0.00136 -0.00069 0.00000 0.00664 0.00000
|
|
207 10D+2 0.00025 0.00058 0.00000 0.00072 0.00000
|
|
208 10D-2 0.00000 0.00000 -0.00419 0.00000 -0.00085
|
|
209 11D 0 -0.02953 -0.02177 0.00000 0.00692 0.00000
|
|
210 11D+1 0.00000 0.00000 -0.00207 0.00000 0.00984
|
|
211 11D-1 -0.01147 -0.00155 0.00000 -0.06471 0.00000
|
|
212 11D+2 -0.03436 -0.01350 0.00000 -0.02971 0.00000
|
|
213 11D-2 0.00000 0.00000 0.02518 0.00000 0.00627
|
|
214 12D 0 -0.12576 0.08949 0.00000 0.10113 0.00000
|
|
215 12D+1 0.00000 0.00000 -0.02131 0.00000 -0.04251
|
|
216 12D-1 -0.02219 -0.03037 0.00000 -0.43616 0.00000
|
|
217 12D+2 -0.23691 0.00262 0.00000 -0.08523 0.00000
|
|
218 12D-2 0.00000 0.00000 0.01394 0.00000 0.24989
|
|
219 13F 0 -0.00247 -0.00177 0.00000 -0.00044 0.00000
|
|
220 13F+1 0.00000 0.00000 0.00200 0.00000 -0.00136
|
|
221 13F-1 0.00016 0.00061 0.00000 0.00244 0.00000
|
|
222 13F+2 -0.00309 -0.00016 0.00000 -0.00029 0.00000
|
|
223 13F-2 0.00000 0.00000 0.00016 0.00000 0.00197
|
|
224 13F+3 0.00000 0.00000 -0.00088 0.00000 -0.00089
|
|
225 13F-3 0.00180 0.00054 0.00000 0.00383 0.00000
|
|
226 14F 0 0.01000 0.00889 0.00000 -0.03085 0.00000
|
|
227 14F+1 0.00000 0.00000 -0.00613 0.00000 0.01301
|
|
228 14F-1 0.02766 -0.00420 0.00000 -0.06578 0.00000
|
|
229 14F+2 0.01327 0.00056 0.00000 -0.06031 0.00000
|
|
230 14F-2 0.00000 0.00000 0.01148 0.00000 0.00215
|
|
231 14F+3 0.00000 0.00000 0.02210 0.00000 0.03535
|
|
232 14F-3 0.01370 0.00312 0.00000 -0.01318 0.00000
|
|
233 15G 0 0.00153 -0.00050 0.00000 -0.00334 0.00000
|
|
234 15G+1 0.00000 0.00000 0.00074 0.00000 0.00075
|
|
235 15G-1 -0.00023 -0.00039 0.00000 0.00048 0.00000
|
|
236 15G+2 0.00149 -0.00007 0.00000 -0.00444 0.00000
|
|
237 15G-2 0.00000 0.00000 -0.00038 0.00000 -0.00014
|
|
238 15G+3 0.00000 0.00000 0.00118 0.00000 0.00109
|
|
239 15G-3 -0.00044 -0.00032 0.00000 0.00306 0.00000
|
|
240 15G+4 0.00020 0.00062 0.00000 -0.00031 0.00000
|
|
241 15G-4 0.00000 0.00000 -0.00141 0.00000 -0.00188
|
|
242 4 H 1S -0.00703 -0.00702 -0.00065 0.00038 -0.00363
|
|
243 2S 0.00195 -0.07102 -0.07437 0.04294 -0.16599
|
|
244 3S -0.81516 0.75968 1.41584 -0.81744 3.45586
|
|
245 4S -4.54799 -1.06676 6.45586 -3.72730 9.72040
|
|
246 5S 2.15309 0.97732 -2.28308 1.31814 -0.13408
|
|
247 6PX 0.00017 0.00332 0.00159 0.00109 0.00097
|
|
248 6PY 0.00114 -0.00192 0.00109 0.00285 -0.00378
|
|
249 6PZ -0.00023 0.00076 -0.00015 0.00009 -0.00236
|
|
250 7PX -0.00965 -0.02580 0.00150 -0.01274 0.01772
|
|
251 7PY -0.00667 0.01489 -0.01274 -0.01321 0.01011
|
|
252 7PZ 0.00384 -0.00232 -0.00765 0.00442 0.00598
|
|
253 8PX 0.29003 -0.08216 -0.37372 0.22835 -1.01008
|
|
254 8PY -0.09628 0.04744 0.22835 -0.11004 0.45453
|
|
255 8PZ -0.06002 0.06381 0.38795 -0.22398 0.31059
|
|
256 9PX 1.05239 -0.14463 -1.33060 0.65416 -2.26091
|
|
257 9PY -0.39161 0.08350 0.65416 -0.57524 0.87333
|
|
258 9PZ -0.20242 0.34053 1.42195 -0.82097 0.60917
|
|
259 10D 0 -0.00128 0.00323 -0.00184 0.00106 0.00434
|
|
260 10D+1 -0.00033 -0.00060 0.00497 -0.00289 0.00531
|
|
261 10D-1 -0.00193 0.00035 -0.00289 0.00163 -0.00452
|
|
262 10D+2 -0.00064 -0.00029 -0.00213 -0.00296 -0.00411
|
|
263 10D-2 -0.00051 0.00051 -0.00051 -0.00213 0.00626
|
|
264 11D 0 0.01477 -0.02177 0.00600 -0.00346 -0.04698
|
|
265 11D+1 0.00962 -0.00134 -0.04905 0.02712 -0.05827
|
|
266 11D-1 0.00519 0.00077 0.02712 -0.01773 0.03932
|
|
267 11D+2 -0.00802 0.00675 0.02377 0.01146 0.04943
|
|
268 11D-2 0.01521 -0.01169 -0.01599 0.02377 -0.07935
|
|
269 12D 0 0.06288 0.08949 0.08758 -0.05056 -0.12451
|
|
270 12D+1 0.00548 -0.02630 -0.33245 0.17964 -0.09578
|
|
271 12D-1 -0.01271 0.01518 0.17964 -0.12502 0.03076
|
|
272 12D+2 -0.14314 -0.00131 0.04294 -0.01085 0.22529
|
|
273 12D-2 0.05414 0.00227 -0.06044 0.04294 -0.14032
|
|
274 13F 0 0.00123 -0.00177 -0.00038 0.00022 -0.00009
|
|
275 13F+1 -0.00037 0.00053 0.00233 -0.00019 0.00201
|
|
276 13F-1 -0.00048 -0.00030 -0.00019 0.00211 -0.00194
|
|
277 13F+2 -0.00148 0.00008 0.00020 0.00005 0.00332
|
|
278 13F-2 0.00093 -0.00014 -0.00018 0.00020 -0.00378
|
|
279 13F+3 -0.00057 0.00000 0.00044 0.00076 0.00045
|
|
280 13F-3 -0.00090 0.00054 0.00332 -0.00192 0.00380
|
|
281 14F 0 -0.00500 0.00889 -0.02671 0.01542 -0.02160
|
|
282 14F+1 -0.01229 -0.00364 -0.05087 0.02583 0.00929
|
|
283 14F-1 0.00637 0.00210 0.02583 -0.02104 0.00215
|
|
284 14F+2 0.00337 -0.00028 0.03109 -0.00647 0.00238
|
|
285 14F-2 -0.00572 0.00049 -0.04236 0.03109 -0.00197
|
|
286 14F+3 0.01545 0.00000 -0.01105 -0.01914 -0.01768
|
|
287 14F-3 -0.00685 0.00312 -0.01141 0.00659 0.02035
|
|
288 15G 0 -0.00077 -0.00050 -0.00289 0.00167 -0.00001
|
|
289 15G+1 0.00016 -0.00034 0.00054 0.00012 0.00075
|
|
290 15G-1 0.00005 0.00020 0.00012 0.00068 0.00000
|
|
291 15G+2 0.00088 0.00004 0.00176 -0.00139 -0.00028
|
|
292 15G-2 -0.00035 -0.00006 -0.00342 0.00176 0.00034
|
|
293 15G+3 0.00010 0.00000 -0.00059 -0.00102 -0.00054
|
|
294 15G-3 0.00022 -0.00032 0.00265 -0.00153 0.00003
|
|
295 15G+4 -0.00054 -0.00031 0.00074 0.00098 0.00027
|
|
296 15G-4 0.00042 -0.00053 -0.00012 -0.00074 -0.00140
|
|
297 5 H 1S -0.00703 -0.00702 0.00065 0.00038 0.00363
|
|
298 2S 0.00195 -0.07102 0.07437 0.04294 0.16599
|
|
299 3S -0.81516 0.75968 -1.41584 -0.81744 -3.45586
|
|
300 4S -4.54799 -1.06676 -6.45586 -3.72730 -9.72040
|
|
301 5S 2.15309 0.97732 2.28308 1.31814 0.13408
|
|
302 6PX -0.00017 -0.00332 0.00159 -0.00109 0.00097
|
|
303 6PY 0.00114 -0.00192 -0.00109 0.00285 0.00378
|
|
304 6PZ -0.00023 0.00076 0.00015 0.00009 0.00236
|
|
305 7PX 0.00965 0.02580 0.00150 0.01274 0.01772
|
|
306 7PY -0.00667 0.01489 0.01274 -0.01321 -0.01011
|
|
307 7PZ 0.00384 -0.00232 0.00765 0.00442 -0.00598
|
|
308 8PX -0.29003 0.08216 -0.37372 -0.22835 -1.01008
|
|
309 8PY -0.09628 0.04744 -0.22835 -0.11004 -0.45453
|
|
310 8PZ -0.06002 0.06381 -0.38795 -0.22398 -0.31059
|
|
311 9PX -1.05239 0.14463 -1.33060 -0.65416 -2.26091
|
|
312 9PY -0.39161 0.08350 -0.65416 -0.57524 -0.87333
|
|
313 9PZ -0.20242 0.34053 -1.42195 -0.82097 -0.60917
|
|
314 10D 0 -0.00128 0.00323 0.00184 0.00106 -0.00434
|
|
315 10D+1 0.00033 0.00060 0.00497 0.00289 0.00531
|
|
316 10D-1 -0.00193 0.00035 0.00289 0.00163 0.00452
|
|
317 10D+2 -0.00064 -0.00029 0.00213 -0.00296 0.00411
|
|
318 10D-2 0.00051 -0.00051 -0.00051 0.00213 0.00626
|
|
319 11D 0 0.01477 -0.02177 -0.00600 -0.00346 0.04698
|
|
320 11D+1 -0.00962 0.00134 -0.04905 -0.02712 -0.05827
|
|
321 11D-1 0.00519 0.00077 -0.02712 -0.01773 -0.03932
|
|
322 11D+2 -0.00802 0.00675 -0.02377 0.01146 -0.04943
|
|
323 11D-2 -0.01521 0.01169 -0.01599 -0.02377 -0.07935
|
|
324 12D 0 0.06288 0.08949 -0.08758 -0.05056 0.12451
|
|
325 12D+1 -0.00548 0.02630 -0.33245 -0.17964 -0.09578
|
|
326 12D-1 -0.01271 0.01518 -0.17964 -0.12502 -0.03076
|
|
327 12D+2 -0.14314 -0.00131 -0.04294 -0.01085 -0.22529
|
|
328 12D-2 -0.05414 -0.00227 -0.06044 -0.04294 -0.14032
|
|
329 13F 0 0.00123 -0.00177 0.00038 0.00022 0.00009
|
|
330 13F+1 0.00037 -0.00053 0.00233 0.00019 0.00201
|
|
331 13F-1 -0.00048 -0.00030 0.00019 0.00211 0.00194
|
|
332 13F+2 -0.00148 0.00008 -0.00020 0.00005 -0.00332
|
|
333 13F-2 -0.00093 0.00014 -0.00018 -0.00020 -0.00378
|
|
334 13F+3 0.00057 0.00000 0.00044 -0.00076 0.00045
|
|
335 13F-3 -0.00090 0.00054 -0.00332 -0.00192 -0.00380
|
|
336 14F 0 -0.00500 0.00889 0.02671 0.01542 0.02160
|
|
337 14F+1 0.01229 0.00364 -0.05087 -0.02583 0.00929
|
|
338 14F-1 0.00637 0.00210 -0.02583 -0.02104 -0.00215
|
|
339 14F+2 0.00337 -0.00028 -0.03109 -0.00647 -0.00238
|
|
340 14F-2 0.00572 -0.00049 -0.04236 -0.03109 -0.00197
|
|
341 14F+3 -0.01545 0.00000 -0.01105 0.01914 -0.01768
|
|
342 14F-3 -0.00685 0.00312 0.01141 0.00659 -0.02035
|
|
343 15G 0 -0.00077 -0.00050 0.00289 0.00167 0.00001
|
|
344 15G+1 -0.00016 0.00034 0.00054 -0.00012 0.00075
|
|
345 15G-1 0.00005 0.00020 -0.00012 0.00068 0.00000
|
|
346 15G+2 0.00088 0.00004 -0.00176 -0.00139 0.00028
|
|
347 15G-2 0.00035 0.00006 -0.00342 -0.00176 0.00034
|
|
348 15G+3 -0.00010 0.00000 -0.00059 0.00102 -0.00054
|
|
349 15G-3 0.00022 -0.00032 -0.00265 -0.00153 -0.00003
|
|
350 15G+4 -0.00054 -0.00031 -0.00074 0.00098 -0.00027
|
|
351 15G-4 -0.00042 0.00053 -0.00012 0.00074 -0.00140
|
|
31 32 33 34 35
|
|
(E)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 0.50456 0.54927 0.60253 0.60253 0.63928
|
|
1 1 C 1S 0.00000 -0.01083 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.02575 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.06771 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -2.06434 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 10.08934 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 16.56971 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.01896 0.00000 0.00000
|
|
8 7PY -0.01948 0.00000 0.00000 -0.01896 0.00000
|
|
9 7PZ 0.00000 0.00520 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.25467 0.00000 0.00000
|
|
11 8PY 0.25827 0.00000 0.00000 0.25467 0.00000
|
|
12 8PZ 0.00000 -0.02763 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -3.58801 0.00000 0.00000
|
|
14 9PY -2.53615 0.00000 0.00000 -3.58801 0.00000
|
|
15 9PZ 0.00000 -0.28060 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 -15.88362 0.00000 0.00000
|
|
17 10PY -8.44450 0.00000 0.00000 -15.88362 0.00000
|
|
18 10PZ 0.00000 2.05611 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -2.77849 0.00000 0.00000
|
|
20 11PY -1.40559 0.00000 0.00000 -2.77849 0.00000
|
|
21 11PZ 0.00000 2.31155 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00684 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.00694 0.00000 0.00000
|
|
24 12D-1 -0.00244 0.00000 0.00000 -0.00694 0.00000
|
|
25 12D+2 -0.00407 0.00000 0.00000 -0.00910 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.00910 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.01002 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.02143 0.00000 0.00000
|
|
29 13D-1 -0.00193 0.00000 0.00000 0.02143 0.00000
|
|
30 13D+2 -0.02026 0.00000 0.00000 0.08816 0.00000
|
|
31 13D-2 0.00000 0.00000 0.08816 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.43348 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 1.03536 0.00000 0.00000
|
|
34 14D-1 0.92755 0.00000 0.00000 1.03536 0.00000
|
|
35 14D+2 1.74103 0.00000 0.00000 0.83472 0.00000
|
|
36 14D-2 0.00000 0.00000 0.83472 0.00000 0.00000
|
|
37 15D 0 0.00000 0.25258 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 2.21660 0.00000 0.00000
|
|
39 15D-1 2.43585 0.00000 0.00000 2.21660 0.00000
|
|
40 15D+2 3.85568 0.00000 0.00000 4.12787 0.00000
|
|
41 15D-2 0.00000 0.00000 4.12787 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.01546 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.00662 0.00000 0.00000
|
|
44 16F-1 -0.00177 0.00000 0.00000 -0.00662 0.00000
|
|
45 16F+2 0.01125 0.00000 0.00000 0.00021 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.03327
|
|
48 16F-3 0.00000 0.02036 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.11948 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.11291 0.00000 0.00000
|
|
51 17F-1 0.06034 0.00000 0.00000 0.11291 0.00000
|
|
52 17F+2 -0.17714 0.00000 0.00000 -0.08256 0.00000
|
|
53 17F-2 0.00000 0.00000 -0.08256 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.34901
|
|
55 17F-3 0.00000 -0.19953 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.50015 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.20681 0.00000 0.00000
|
|
58 18F-1 0.37875 0.00000 0.00000 0.20681 0.00000
|
|
59 18F+2 -0.89703 0.00000 0.00000 -0.10529 0.00000
|
|
60 18F-2 0.00000 0.00000 -0.10529 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 1.64176
|
|
62 18F-3 0.00000 -0.91032 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00091 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.00565 0.00000 0.00000
|
|
65 19G-1 -0.00657 0.00000 0.00000 -0.00565 0.00000
|
|
66 19G+2 -0.00197 0.00000 0.00000 0.00021 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00258
|
|
69 19G-3 0.00000 -0.00103 0.00000 0.00000 0.00000
|
|
70 19G+4 -0.00592 0.00000 0.00000 -0.01242 0.00000
|
|
71 19G-4 0.00000 0.00000 0.01242 0.00000 0.00000
|
|
72 20G 0 0.00000 0.06786 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.10461 0.00000 0.00000
|
|
74 20G-1 -0.08875 0.00000 0.00000 -0.10461 0.00000
|
|
75 20G+2 -0.01809 0.00000 0.00000 -0.02173 0.00000
|
|
76 20G-2 0.00000 0.00000 -0.02173 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.26995
|
|
78 20G-3 0.00000 0.09671 0.00000 0.00000 0.00000
|
|
79 20G+4 -0.07086 0.00000 0.00000 -0.17834 0.00000
|
|
80 20G-4 0.00000 0.00000 0.17834 0.00000 0.00000
|
|
81 21H 0 0.00000 -0.00224 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
83 21H-1 0.00242 0.00000 0.00000 0.00137 0.00000
|
|
84 21H+2 0.01440 0.00000 0.00000 -0.00032 0.00000
|
|
85 21H-2 0.00000 0.00000 -0.00032 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00061
|
|
87 21H-3 0.00000 0.00518 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00633 0.00000 0.00000 0.02210 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.02210 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 -0.01172 0.00000 0.00000
|
|
91 21H-5 -0.01516 0.00000 0.00000 0.01172 0.00000
|
|
92 2 Cl 1S 0.00000 0.02331 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 -0.02435 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.13286 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.01755 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.02733 0.00000 0.00000 0.00000
|
|
97 6S 0.00000 2.45886 0.00000 0.00000 0.00000
|
|
98 7S 0.00000 -11.11057 0.00000 0.00000 0.00000
|
|
99 8PX 0.00000 0.00000 0.00566 0.00000 0.00000
|
|
100 8PY 0.00583 0.00000 0.00000 0.00566 0.00000
|
|
101 8PZ 0.00000 -0.01256 0.00000 0.00000 0.00000
|
|
102 9PX 0.00000 0.00000 -0.01398 0.00000 0.00000
|
|
103 9PY -0.01947 0.00000 0.00000 -0.01398 0.00000
|
|
104 9PZ 0.00000 0.05585 0.00000 0.00000 0.00000
|
|
105 10PX 0.00000 0.00000 0.00668 0.00000 0.00000
|
|
106 10PY -0.02914 0.00000 0.00000 0.00668 0.00000
|
|
107 10PZ 0.00000 0.17008 0.00000 0.00000 0.00000
|
|
108 11PX 0.00000 0.00000 -0.13264 0.00000 0.00000
|
|
109 11PY 0.04769 0.00000 0.00000 -0.13264 0.00000
|
|
110 11PZ 0.00000 -0.73302 0.00000 0.00000 0.00000
|
|
111 12PX 0.00000 0.00000 0.31510 0.00000 0.00000
|
|
112 12PY -0.47585 0.00000 0.00000 0.31510 0.00000
|
|
113 12PZ 0.00000 4.25935 0.00000 0.00000 0.00000
|
|
114 13PX 0.00000 0.00000 0.81573 0.00000 0.00000
|
|
115 13PY 0.36390 0.00000 0.00000 0.81573 0.00000
|
|
116 13PZ 0.00000 2.18181 0.00000 0.00000 0.00000
|
|
117 14D 0 0.00000 -1.51345 0.00000 0.00000 0.00000
|
|
118 14D+1 0.00000 0.00000 -0.47186 0.00000 0.00000
|
|
119 14D-1 0.08993 0.00000 0.00000 -0.47186 0.00000
|
|
120 14D+2 0.54697 0.00000 0.00000 -0.47071 0.00000
|
|
121 14D-2 0.00000 0.00000 -0.47071 0.00000 0.00000
|
|
122 15D 0 0.00000 0.07049 0.00000 0.00000 0.00000
|
|
123 15D+1 0.00000 0.00000 0.04065 0.00000 0.00000
|
|
124 15D-1 -0.01438 0.00000 0.00000 0.04065 0.00000
|
|
125 15D+2 0.04710 0.00000 0.00000 0.02322 0.00000
|
|
126 15D-2 0.00000 0.00000 0.02322 0.00000 0.00000
|
|
127 16D 0 0.00000 0.05529 0.00000 0.00000 0.00000
|
|
128 16D+1 0.00000 0.00000 -0.02321 0.00000 0.00000
|
|
129 16D-1 -0.03554 0.00000 0.00000 -0.02321 0.00000
|
|
130 16D+2 0.09811 0.00000 0.00000 -0.05834 0.00000
|
|
131 16D-2 0.00000 0.00000 -0.05834 0.00000 0.00000
|
|
132 17D 0 0.00000 0.00675 0.00000 0.00000 0.00000
|
|
133 17D+1 0.00000 0.00000 -0.00217 0.00000 0.00000
|
|
134 17D-1 -0.00681 0.00000 0.00000 -0.00217 0.00000
|
|
135 17D+2 0.02328 0.00000 0.00000 -0.00824 0.00000
|
|
136 17D-2 0.00000 0.00000 -0.00824 0.00000 0.00000
|
|
137 18F 0 0.00000 0.43015 0.00000 0.00000 0.00000
|
|
138 18F+1 0.00000 0.00000 0.11396 0.00000 0.00000
|
|
139 18F-1 -0.15868 0.00000 0.00000 0.11396 0.00000
|
|
140 18F+2 0.07755 0.00000 0.00000 0.03551 0.00000
|
|
141 18F-2 0.00000 0.00000 0.03551 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 -0.14921
|
|
143 18F-3 0.00000 0.03403 0.00000 0.00000 0.00000
|
|
144 19F 0 0.00000 0.04509 0.00000 0.00000 0.00000
|
|
145 19F+1 0.00000 0.00000 -0.00736 0.00000 0.00000
|
|
146 19F-1 0.01771 0.00000 0.00000 -0.00736 0.00000
|
|
147 19F+2 -0.06252 0.00000 0.00000 0.00020 0.00000
|
|
148 19F-2 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.05461
|
|
150 19F-3 0.00000 -0.00540 0.00000 0.00000 0.00000
|
|
151 20F 0 0.00000 -0.01909 0.00000 0.00000 0.00000
|
|
152 20F+1 0.00000 0.00000 -0.00034 0.00000 0.00000
|
|
153 20F-1 -0.00315 0.00000 0.00000 -0.00034 0.00000
|
|
154 20F+2 0.01579 0.00000 0.00000 -0.00382 0.00000
|
|
155 20F-2 0.00000 0.00000 -0.00382 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 -0.01614
|
|
157 20F-3 0.00000 0.00234 0.00000 0.00000 0.00000
|
|
158 21G 0 0.00000 -0.09147 0.00000 0.00000 0.00000
|
|
159 21G+1 0.00000 0.00000 -0.02059 0.00000 0.00000
|
|
160 21G-1 0.02882 0.00000 0.00000 -0.02059 0.00000
|
|
161 21G+2 0.02038 0.00000 0.00000 -0.01608 0.00000
|
|
162 21G-2 0.00000 0.00000 -0.01608 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.04822
|
|
164 21G-3 0.00000 -0.01341 0.00000 0.00000 0.00000
|
|
165 21G+4 -0.00058 0.00000 0.00000 -0.00549 0.00000
|
|
166 21G-4 0.00000 0.00000 0.00549 0.00000 0.00000
|
|
167 22G 0 0.00000 0.01128 0.00000 0.00000 0.00000
|
|
168 22G+1 0.00000 0.00000 0.00268 0.00000 0.00000
|
|
169 22G-1 -0.00529 0.00000 0.00000 0.00268 0.00000
|
|
170 22G+2 -0.00121 0.00000 0.00000 0.00427 0.00000
|
|
171 22G-2 0.00000 0.00000 0.00427 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 -0.01189
|
|
173 22G-3 0.00000 0.00227 0.00000 0.00000 0.00000
|
|
174 22G+4 0.00017 0.00000 0.00000 0.00179 0.00000
|
|
175 22G-4 0.00000 0.00000 -0.00179 0.00000 0.00000
|
|
176 23H 0 0.00000 0.01218 0.00000 0.00000 0.00000
|
|
177 23H+1 0.00000 0.00000 0.00414 0.00000 0.00000
|
|
178 23H-1 -0.00059 0.00000 0.00000 0.00414 0.00000
|
|
179 23H+2 -0.00423 0.00000 0.00000 0.00107 0.00000
|
|
180 23H-2 0.00000 0.00000 0.00107 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 -0.00694
|
|
182 23H-3 0.00000 0.00372 0.00000 0.00000 0.00000
|
|
183 23H+4 -0.00019 0.00000 0.00000 0.00067 0.00000
|
|
184 23H-4 0.00000 0.00000 -0.00067 0.00000 0.00000
|
|
185 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 23H-5 -0.00009 0.00000 0.00000 0.00000 0.00000
|
|
187 3 H 1S -0.00419 -0.00551 0.00000 -0.01352 0.00000
|
|
188 2S -0.19166 -0.00505 0.00000 -0.30523 0.00000
|
|
189 3S 3.99049 -1.78252 0.00000 2.92558 0.00000
|
|
190 4S 11.22415 -5.20809 0.00000 20.37758 0.00000
|
|
191 5S -0.15482 -0.20797 0.00000 -0.54159 0.00000
|
|
192 6PX 0.00000 0.00000 -0.00374 0.00000 0.00438
|
|
193 6PY 0.00315 0.00212 0.00000 0.00016 0.00000
|
|
194 6PZ -0.00272 -0.00245 0.00000 0.00227 0.00000
|
|
195 7PX 0.00000 0.00000 0.01929 0.00000 -0.03672
|
|
196 7PY 0.01189 -0.01874 0.00000 0.03404 0.00000
|
|
197 7PZ 0.00690 0.01626 0.00000 -0.02507 0.00000
|
|
198 8PX 0.00000 0.00000 0.16623 0.00000 0.55628
|
|
199 8PY -1.27250 0.59454 0.00000 -1.10927 0.00000
|
|
200 8PZ 0.35864 -0.28677 0.00000 0.41474 0.00000
|
|
201 9PX 0.00000 0.00000 1.31930 0.00000 2.07933
|
|
202 9PY -2.76512 0.90137 0.00000 -5.67780 0.00000
|
|
203 9PZ 0.70341 -0.98243 0.00000 2.27718 0.00000
|
|
204 10D 0 0.00502 -0.00241 0.00000 0.00645 0.00000
|
|
205 10D+1 0.00000 0.00000 -0.00748 0.00000 0.00513
|
|
206 10D-1 0.00792 -0.00175 0.00000 0.00311 0.00000
|
|
207 10D+2 0.00863 -0.00036 0.00000 0.00595 0.00000
|
|
208 10D-2 0.00000 0.00000 0.00659 0.00000 0.00677
|
|
209 11D 0 -0.05424 0.02727 0.00000 -0.05213 0.00000
|
|
210 11D+1 0.00000 0.00000 0.04273 0.00000 -0.02239
|
|
211 11D-1 -0.08097 0.03079 0.00000 -0.04316 0.00000
|
|
212 11D+2 -0.10789 0.03397 0.00000 -0.07379 0.00000
|
|
213 11D-2 0.00000 0.00000 -0.05012 0.00000 -0.05351
|
|
214 12D 0 -0.14377 -0.10825 0.00000 -0.15099 0.00000
|
|
215 12D+1 0.00000 0.00000 0.02378 0.00000 0.35458
|
|
216 12D-1 -0.11354 0.16705 0.00000 -0.41956 0.00000
|
|
217 12D+2 -0.27039 0.09916 0.00000 -0.52658 0.00000
|
|
218 12D-2 0.00000 0.00000 -0.35222 0.00000 -0.66152
|
|
219 13F 0 -0.00010 0.00362 0.00000 -0.00292 0.00000
|
|
220 13F+1 0.00000 0.00000 0.00128 0.00000 -0.00358
|
|
221 13F-1 0.00313 -0.00284 0.00000 0.00248 0.00000
|
|
222 13F+2 -0.00570 0.00200 0.00000 -0.00245 0.00000
|
|
223 13F-2 0.00000 0.00000 0.00020 0.00000 0.00395
|
|
224 13F+3 0.00000 0.00000 0.00314 0.00000 0.00357
|
|
225 13F-3 0.00439 -0.00271 0.00000 0.00299 0.00000
|
|
226 14F 0 -0.02494 -0.00603 0.00000 -0.02145 0.00000
|
|
227 14F+1 0.00000 0.00000 -0.01653 0.00000 -0.00506
|
|
228 14F-1 0.00805 0.02571 0.00000 0.01259 0.00000
|
|
229 14F+2 -0.00335 0.01078 0.00000 -0.04326 0.00000
|
|
230 14F-2 0.00000 0.00000 -0.04170 0.00000 -0.06656
|
|
231 14F+3 0.00000 0.00000 -0.09102 0.00000 -0.12791
|
|
232 14F-3 0.02350 0.00115 0.00000 0.04465 0.00000
|
|
233 15G 0 -0.00001 0.00149 0.00000 0.00012 0.00000
|
|
234 15G+1 0.00000 0.00000 -0.00077 0.00000 -0.00191
|
|
235 15G-1 0.00075 0.00046 0.00000 0.00314 0.00000
|
|
236 15G+2 0.00050 0.00131 0.00000 0.00046 0.00000
|
|
237 15G-2 0.00000 0.00000 0.00068 0.00000 0.00188
|
|
238 15G+3 0.00000 0.00000 -0.00367 0.00000 -0.00444
|
|
239 15G-3 0.00004 -0.00014 0.00000 0.00306 0.00000
|
|
240 15G+4 0.00124 0.00040 0.00000 0.00248 0.00000
|
|
241 15G-4 0.00000 0.00000 0.00529 0.00000 0.00782
|
|
242 4 H 1S 0.00209 -0.00551 -0.01171 0.00676 0.00000
|
|
243 2S 0.09583 -0.00505 -0.26434 0.15261 0.00000
|
|
244 3S -1.99524 -1.78252 2.53363 -1.46279 0.00000
|
|
245 4S -5.61208 -5.20809 17.64750 -10.18879 0.00000
|
|
246 5S 0.07741 -0.20797 -0.46903 0.27079 0.00000
|
|
247 6PX -0.00378 0.00184 -0.00081 -0.00169 -0.00219
|
|
248 6PY -0.00340 -0.00106 -0.00169 -0.00276 -0.00379
|
|
249 6PZ 0.00136 -0.00245 0.00196 -0.00113 0.00000
|
|
250 7PX 0.01011 -0.01623 0.03035 -0.00638 0.01836
|
|
251 7PY 0.02939 0.00937 -0.00638 0.02298 0.03180
|
|
252 7PZ -0.00345 0.01626 -0.02171 0.01253 0.00000
|
|
253 8PX 0.45453 0.51488 -0.79039 0.55231 -0.27814
|
|
254 8PY -0.48524 -0.29727 0.55231 -0.15264 -0.48176
|
|
255 8PZ -0.17932 -0.28677 0.35918 -0.20737 0.00000
|
|
256 9PX 0.87333 0.78061 -3.92853 3.02983 -1.03967
|
|
257 9PY -1.25248 -0.45069 3.02983 -0.42998 -1.80076
|
|
258 9PZ -0.35170 -0.98243 1.97210 -1.13859 0.00000
|
|
259 10D 0 -0.00251 -0.00241 0.00559 -0.00323 0.00000
|
|
260 10D+1 -0.00452 -0.00152 0.00046 -0.00459 -0.00257
|
|
261 10D-1 0.00010 0.00087 -0.00459 -0.00483 -0.00445
|
|
262 10D+2 0.00152 0.00018 0.00028 0.00643 -0.00586
|
|
263 10D-2 -0.00411 -0.00031 0.00611 0.00028 -0.00338
|
|
264 11D 0 0.02712 0.02727 -0.04515 0.02607 0.00000
|
|
265 11D+1 0.03932 0.02666 -0.02169 0.03719 0.01120
|
|
266 11D-1 -0.01286 -0.01539 0.03719 0.02125 0.01939
|
|
267 11D+2 -0.02227 -0.01699 0.01025 -0.05604 0.04634
|
|
268 11D-2 0.04943 0.02942 -0.06787 0.01025 0.02676
|
|
269 12D 0 0.07188 -0.10825 -0.13076 0.07549 0.00000
|
|
270 12D+1 0.03076 0.14467 -0.30873 0.19197 -0.17729
|
|
271 12D-1 -0.06027 -0.08352 0.19197 -0.08706 -0.30707
|
|
272 12D+2 0.11982 -0.04958 0.07550 -0.39581 0.57289
|
|
273 12D-2 0.22529 0.08588 -0.48299 0.07550 0.33076
|
|
274 13F 0 0.00005 0.00362 -0.00253 0.00146 0.00000
|
|
275 13F+1 -0.00194 -0.00246 0.00218 -0.00052 0.00179
|
|
276 13F-1 -0.00024 0.00142 -0.00052 0.00158 0.00310
|
|
277 13F+2 0.00005 -0.00100 0.00115 -0.00046 -0.00342
|
|
278 13F-2 0.00332 0.00173 -0.00179 0.00115 -0.00198
|
|
279 13F+3 0.00077 0.00000 -0.00157 -0.00272 0.00357
|
|
280 13F-3 -0.00219 -0.00271 0.00259 -0.00150 0.00000
|
|
281 14F 0 0.01247 -0.00603 -0.01857 0.01072 0.00000
|
|
282 14F+1 0.00215 0.02227 0.00531 -0.01261 0.00253
|
|
283 14F-1 0.01177 -0.01286 -0.01261 -0.00925 0.00438
|
|
284 14F+2 0.00078 -0.00539 0.00068 -0.04209 0.05764
|
|
285 14F-2 0.00238 0.00933 -0.04287 0.00068 0.03328
|
|
286 14F+3 -0.03061 0.00000 0.04551 0.07883 -0.12791
|
|
287 14F-3 -0.01175 0.00115 0.03867 -0.02232 0.00000
|
|
288 15G 0 0.00000 0.00149 0.00010 -0.00006 0.00000
|
|
289 15G+1 0.00000 0.00040 0.00216 -0.00169 0.00096
|
|
290 15G-1 0.00075 -0.00023 -0.00169 0.00021 0.00166
|
|
291 15G+2 0.00002 -0.00066 0.00009 0.00062 -0.00163
|
|
292 15G-2 -0.00028 0.00114 0.00052 0.00009 -0.00094
|
|
293 15G+3 -0.00094 0.00000 0.00184 0.00318 -0.00444
|
|
294 15G-3 -0.00002 -0.00014 0.00265 -0.00153 0.00000
|
|
295 15G+4 0.00172 -0.00020 -0.00336 -0.00335 0.00677
|
|
296 15G-4 -0.00027 -0.00035 -0.00053 0.00336 -0.00391
|
|
297 5 H 1S 0.00209 -0.00551 0.01171 0.00676 0.00000
|
|
298 2S 0.09583 -0.00505 0.26434 0.15261 0.00000
|
|
299 3S -1.99524 -1.78252 -2.53363 -1.46279 0.00000
|
|
300 4S -5.61208 -5.20809 -17.64750 -10.18879 0.00000
|
|
301 5S 0.07741 -0.20797 0.46903 0.27079 0.00000
|
|
302 6PX 0.00378 -0.00184 -0.00081 0.00169 -0.00219
|
|
303 6PY -0.00340 -0.00106 0.00169 -0.00276 0.00379
|
|
304 6PZ 0.00136 -0.00245 -0.00196 -0.00113 0.00000
|
|
305 7PX -0.01011 0.01623 0.03035 0.00638 0.01836
|
|
306 7PY 0.02939 0.00937 0.00638 0.02298 -0.03180
|
|
307 7PZ -0.00345 0.01626 0.02171 0.01253 0.00000
|
|
308 8PX -0.45453 -0.51488 -0.79039 -0.55231 -0.27814
|
|
309 8PY -0.48524 -0.29727 -0.55231 -0.15264 0.48176
|
|
310 8PZ -0.17932 -0.28677 -0.35918 -0.20737 0.00000
|
|
311 9PX -0.87333 -0.78061 -3.92853 -3.02983 -1.03967
|
|
312 9PY -1.25248 -0.45069 -3.02983 -0.42998 1.80076
|
|
313 9PZ -0.35170 -0.98243 -1.97210 -1.13859 0.00000
|
|
314 10D 0 -0.00251 -0.00241 -0.00559 -0.00323 0.00000
|
|
315 10D+1 0.00452 0.00152 0.00046 0.00459 -0.00257
|
|
316 10D-1 0.00010 0.00087 0.00459 -0.00483 0.00445
|
|
317 10D+2 0.00152 0.00018 -0.00028 0.00643 0.00586
|
|
318 10D-2 0.00411 0.00031 0.00611 -0.00028 -0.00338
|
|
319 11D 0 0.02712 0.02727 0.04515 0.02607 0.00000
|
|
320 11D+1 -0.03932 -0.02666 -0.02169 -0.03719 0.01120
|
|
321 11D-1 -0.01286 -0.01539 -0.03719 0.02125 -0.01939
|
|
322 11D+2 -0.02227 -0.01699 -0.01025 -0.05604 -0.04634
|
|
323 11D-2 -0.04943 -0.02942 -0.06787 -0.01025 0.02676
|
|
324 12D 0 0.07188 -0.10825 0.13076 0.07549 0.00000
|
|
325 12D+1 -0.03076 -0.14467 -0.30873 -0.19197 -0.17729
|
|
326 12D-1 -0.06027 -0.08352 -0.19197 -0.08706 0.30707
|
|
327 12D+2 0.11982 -0.04958 -0.07550 -0.39581 -0.57289
|
|
328 12D-2 -0.22529 -0.08588 -0.48299 -0.07550 0.33076
|
|
329 13F 0 0.00005 0.00362 0.00253 0.00146 0.00000
|
|
330 13F+1 0.00194 0.00246 0.00218 0.00052 0.00179
|
|
331 13F-1 -0.00024 0.00142 0.00052 0.00158 -0.00310
|
|
332 13F+2 0.00005 -0.00100 -0.00115 -0.00046 0.00342
|
|
333 13F-2 -0.00332 -0.00173 -0.00179 -0.00115 -0.00198
|
|
334 13F+3 -0.00077 0.00000 -0.00157 0.00272 0.00357
|
|
335 13F-3 -0.00219 -0.00271 -0.00259 -0.00150 0.00000
|
|
336 14F 0 0.01247 -0.00603 0.01857 0.01072 0.00000
|
|
337 14F+1 -0.00215 -0.02227 0.00531 0.01261 0.00253
|
|
338 14F-1 0.01177 -0.01286 0.01261 -0.00925 -0.00438
|
|
339 14F+2 0.00078 -0.00539 -0.00068 -0.04209 -0.05764
|
|
340 14F-2 -0.00238 -0.00933 -0.04287 -0.00068 0.03328
|
|
341 14F+3 0.03061 0.00000 0.04551 -0.07883 -0.12791
|
|
342 14F-3 -0.01175 0.00115 -0.03867 -0.02232 0.00000
|
|
343 15G 0 0.00000 0.00149 -0.00010 -0.00006 0.00000
|
|
344 15G+1 0.00000 -0.00040 0.00216 0.00169 0.00096
|
|
345 15G-1 0.00075 -0.00023 0.00169 0.00021 -0.00166
|
|
346 15G+2 0.00002 -0.00066 -0.00009 0.00062 0.00163
|
|
347 15G-2 0.00028 -0.00114 0.00052 -0.00009 -0.00094
|
|
348 15G+3 0.00094 0.00000 0.00184 -0.00318 -0.00444
|
|
349 15G-3 -0.00002 -0.00014 -0.00265 -0.00153 0.00000
|
|
350 15G+4 0.00172 -0.00020 0.00336 -0.00335 -0.00677
|
|
351 15G-4 0.00027 0.00035 -0.00053 -0.00336 -0.00391
|
|
36 37 38 39 40
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.65633 0.70575 0.70575 0.73936 0.78993
|
|
1 1 C 1S 0.00095 0.00000 0.00000 -0.00125 0.00000
|
|
2 2S 0.00650 0.00000 0.00000 0.01490 0.00000
|
|
3 3S 0.07710 0.00000 0.00000 0.02471 0.00000
|
|
4 4S -1.22041 0.00000 0.00000 -0.16778 0.00000
|
|
5 5S 3.99296 0.00000 0.00000 2.38268 0.00000
|
|
6 6S 0.87852 0.00000 0.00000 6.62664 0.00000
|
|
7 7PX 0.00000 0.00000 0.00734 0.00000 0.02701
|
|
8 7PY 0.00000 0.00734 0.00000 0.00000 0.00000
|
|
9 7PZ -0.03640 0.00000 0.00000 -0.05060 0.00000
|
|
10 8PX 0.00000 0.00000 0.08778 0.00000 0.39575
|
|
11 8PY 0.00000 0.08778 0.00000 0.00000 0.00000
|
|
12 8PZ -0.17947 0.00000 0.00000 0.03741 0.00000
|
|
13 9PX 0.00000 0.00000 0.31707 0.00000 -2.32077
|
|
14 9PY 0.00000 0.31707 0.00000 0.00000 0.00000
|
|
15 9PZ 0.89495 0.00000 0.00000 -1.61841 0.00000
|
|
16 10PX 0.00000 0.00000 -1.80749 0.00000 -4.18113
|
|
17 10PY 0.00000 -1.80749 0.00000 0.00000 0.00000
|
|
18 10PZ -0.41424 0.00000 0.00000 0.46882 0.00000
|
|
19 11PX 0.00000 0.00000 -0.47213 0.00000 1.22009
|
|
20 11PY 0.00000 -0.47213 0.00000 0.00000 0.00000
|
|
21 11PZ -1.32865 0.00000 0.00000 -0.26306 0.00000
|
|
22 12D 0 -0.00289 0.00000 0.00000 0.01213 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00224 0.00000 0.00020
|
|
24 12D-1 0.00000 0.00224 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00332 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00332 0.00000 -0.00064
|
|
27 13D 0 -0.00689 0.00000 0.00000 -0.13539 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00499 0.00000 -0.04690
|
|
29 13D-1 0.00000 0.00499 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.03211 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.03211 0.00000 -0.07327
|
|
32 14D 0 -0.21224 0.00000 0.00000 1.43170 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.92433 0.00000 1.45535
|
|
34 14D-1 0.00000 -0.92433 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.10480 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.10480 0.00000 2.25426
|
|
37 15D 0 -3.81366 0.00000 0.00000 3.21275 0.00000
|
|
38 15D+1 0.00000 0.00000 -0.68286 0.00000 4.35848
|
|
39 15D-1 0.00000 -0.68286 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 1.57019 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 1.57019 0.00000 3.23249
|
|
42 16F 0 -0.01982 0.00000 0.00000 -0.01040 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.01463 0.00000 0.00444
|
|
44 16F-1 0.00000 -0.01463 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 -0.01153 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 -0.01153 0.00000 0.02103
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00506 0.00000 0.00000 -0.01376 0.00000
|
|
49 17F 0 0.11249 0.00000 0.00000 0.12089 0.00000
|
|
50 17F+1 0.00000 0.00000 0.13852 0.00000 -0.02464
|
|
51 17F-1 0.00000 0.13852 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.14321 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.14321 0.00000 -0.28976
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.06228 0.00000 0.00000 0.11852 0.00000
|
|
56 18F 0 -0.47174 0.00000 0.00000 0.78716 0.00000
|
|
57 18F+1 0.00000 0.00000 0.93752 0.00000 0.40858
|
|
58 18F-1 0.00000 0.93752 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.44012 0.00000 0.00000 0.00000
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319 11D 0 -0.00094 -0.01719 -0.02977 0.01384 0.05234
|
|
320 11D+1 -0.00430 -0.01379 -0.02524 0.05086 -0.07381
|
|
321 11D-1 -0.00248 -0.00932 -0.01379 0.02936 -0.03823
|
|
322 11D+2 -0.01554 -0.00607 0.00244 -0.00816 -0.08726
|
|
323 11D-2 -0.02691 0.00244 -0.00325 -0.01413 -0.11239
|
|
324 12D 0 -0.23551 -0.23138 -0.40077 0.49067 0.35024
|
|
325 12D+1 -0.15730 -0.25335 -0.39352 0.38838 0.20686
|
|
326 12D-1 -0.09082 -0.10097 -0.25335 0.22423 0.14398
|
|
327 12D+2 0.06770 0.08897 0.21591 -0.10865 -0.29517
|
|
328 12D-2 0.11727 0.21591 0.33828 -0.18818 -0.05385
|
|
329 13F 0 0.00245 -0.00111 -0.00192 -0.00182 -0.00127
|
|
330 13F+1 0.00348 0.00032 0.00499 -0.00552 0.00130
|
|
331 13F-1 0.00201 0.00461 0.00032 -0.00319 0.00147
|
|
332 13F+2 -0.00160 0.00312 -0.00073 -0.00094 -0.00525
|
|
333 13F-2 -0.00278 -0.00073 0.00228 -0.00164 -0.00616
|
|
334 13F+3 0.00000 -0.00101 0.00058 0.00000 0.00136
|
|
335 13F-3 0.00087 -0.00233 -0.00404 -0.00179 -0.00526
|
|
336 14F 0 -0.00786 0.01740 0.03015 -0.02681 0.01473
|
|
337 14F+1 -0.04124 -0.05028 -0.10791 0.11483 0.05112
|
|
338 14F-1 -0.02381 -0.04985 -0.05028 0.06630 0.01897
|
|
339 14F+2 0.00180 -0.03128 -0.02069 0.03419 0.01593
|
|
340 14F-2 0.00312 -0.02069 -0.05517 0.05921 0.04383
|
|
341 14F+3 0.00000 -0.00251 0.00145 0.00000 -0.04284
|
|
342 14F-3 0.00186 0.03384 0.05861 -0.03183 -0.02480
|
|
343 15G 0 0.00132 0.00296 0.00512 -0.00536 -0.00223
|
|
344 15G+1 -0.00004 -0.00041 -0.00042 -0.00110 -0.00026
|
|
345 15G-1 -0.00003 0.00006 -0.00041 -0.00064 -0.00072
|
|
346 15G+2 -0.00072 -0.00191 -0.00325 0.00347 0.00153
|
|
347 15G-2 -0.00125 -0.00325 -0.00567 0.00601 0.00278
|
|
348 15G+3 0.00000 -0.00008 0.00004 0.00000 -0.00148
|
|
349 15G-3 0.00022 -0.00143 -0.00248 0.00216 0.00290
|
|
350 15G+4 -0.00072 -0.00137 -0.00067 0.00166 -0.00134
|
|
351 15G-4 0.00125 0.00067 0.00215 -0.00287 -0.00222
|
|
41 42 43 44 45
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.78993 0.85515 0.90113 0.90113 0.92232
|
|
1 1 C 1S 0.00000 0.03481 0.00000 0.00000 -0.03282
|
|
2 2S 0.00000 -0.08359 0.00000 0.00000 -0.03790
|
|
3 3S 0.00000 -0.09473 0.00000 0.00000 -0.50369
|
|
4 4S 0.00000 0.86204 0.00000 0.00000 -1.39811
|
|
5 5S 0.00000 -1.91759 0.00000 0.00000 32.45569
|
|
6 6S 0.00000 -4.80676 0.00000 0.00000 23.23228
|
|
7 7PX 0.00000 0.00000 0.05640 0.00000 0.00000
|
|
8 7PY 0.02701 0.00000 0.00000 0.05640 0.00000
|
|
9 7PZ 0.00000 -0.08815 0.00000 0.00000 0.01092
|
|
10 8PX 0.00000 0.00000 0.37759 0.00000 0.00000
|
|
11 8PY 0.39575 0.00000 0.00000 0.37759 0.00000
|
|
12 8PZ 0.00000 -0.02467 0.00000 0.00000 0.27615
|
|
13 9PX 0.00000 0.00000 -5.73582 0.00000 0.00000
|
|
14 9PY -2.32077 0.00000 0.00000 -5.73582 0.00000
|
|
15 9PZ 0.00000 -0.40505 0.00000 0.00000 -3.32378
|
|
16 10PX 0.00000 0.00000 -15.34873 0.00000 0.00000
|
|
17 10PY -4.18113 0.00000 0.00000 -15.34873 0.00000
|
|
18 10PZ 0.00000 -8.82403 0.00000 0.00000 -10.63946
|
|
19 11PX 0.00000 0.00000 1.14414 0.00000 0.00000
|
|
20 11PY 1.22009 0.00000 0.00000 1.14414 0.00000
|
|
21 11PZ 0.00000 -1.91280 0.00000 0.00000 -0.43751
|
|
22 12D 0 0.00000 -0.00734 0.00000 0.00000 0.00960
|
|
23 12D+1 0.00000 0.00000 -0.01385 0.00000 0.00000
|
|
24 12D-1 0.00020 0.00000 0.00000 -0.01385 0.00000
|
|
25 12D+2 -0.00064 0.00000 0.00000 -0.01908 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.01908 0.00000 0.00000
|
|
27 13D 0 0.00000 0.06833 0.00000 0.00000 -0.03545
|
|
28 13D+1 0.00000 0.00000 0.07444 0.00000 0.00000
|
|
29 13D-1 -0.04690 0.00000 0.00000 0.07444 0.00000
|
|
30 13D+2 -0.07327 0.00000 0.00000 0.05880 0.00000
|
|
31 13D-2 0.00000 0.00000 0.05880 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.13546 0.00000 0.00000 -1.82545
|
|
33 14D+1 0.00000 0.00000 1.36283 0.00000 0.00000
|
|
34 14D-1 1.45535 0.00000 0.00000 1.36283 0.00000
|
|
35 14D+2 2.25426 0.00000 0.00000 3.51780 0.00000
|
|
36 14D-2 0.00000 0.00000 3.51780 0.00000 0.00000
|
|
37 15D 0 0.00000 -3.34950 0.00000 0.00000 -2.74248
|
|
38 15D+1 0.00000 0.00000 -0.23171 0.00000 0.00000
|
|
39 15D-1 4.35848 0.00000 0.00000 -0.23171 0.00000
|
|
40 15D+2 3.23249 0.00000 0.00000 5.39754 0.00000
|
|
41 15D-2 0.00000 0.00000 5.39754 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00830 0.00000 0.00000 -0.00804
|
|
43 16F+1 0.00000 0.00000 -0.01600 0.00000 0.00000
|
|
44 16F-1 0.00444 0.00000 0.00000 -0.01600 0.00000
|
|
45 16F+2 0.02103 0.00000 0.00000 0.02602 0.00000
|
|
46 16F-2 0.00000 0.00000 0.02602 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.00943 0.00000 0.00000 0.02253
|
|
49 17F 0 0.00000 -0.01313 0.00000 0.00000 0.31721
|
|
50 17F+1 0.00000 0.00000 0.21978 0.00000 0.00000
|
|
51 17F-1 -0.02464 0.00000 0.00000 0.21978 0.00000
|
|
52 17F+2 -0.28976 0.00000 0.00000 -0.39539 0.00000
|
|
53 17F-2 0.00000 0.00000 -0.39539 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.06517 0.00000 0.00000 -0.55521
|
|
56 18F 0 0.00000 -0.47124 0.00000 0.00000 0.59377
|
|
57 18F+1 0.00000 0.00000 0.08155 0.00000 0.00000
|
|
58 18F-1 0.40858 0.00000 0.00000 0.08155 0.00000
|
|
59 18F+2 -1.65463 0.00000 0.00000 -0.59964 0.00000
|
|
60 18F-2 0.00000 0.00000 -0.59964 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.12346 0.00000 0.00000 -0.80829
|
|
63 19G 0 0.00000 0.00266 0.00000 0.00000 0.00298
|
|
64 19G+1 0.00000 0.00000 -0.01020 0.00000 0.00000
|
|
65 19G-1 -0.01093 0.00000 0.00000 -0.01020 0.00000
|
|
66 19G+2 -0.00278 0.00000 0.00000 -0.00692 0.00000
|
|
67 19G-2 0.00000 0.00000 -0.00692 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00195 0.00000 0.00000 0.02394
|
|
70 19G+4 -0.00447 0.00000 0.00000 -0.00923 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00923 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.08792 0.00000 0.00000 -0.03000
|
|
73 20G+1 0.00000 0.00000 -0.10052 0.00000 0.00000
|
|
74 20G-1 -0.10562 0.00000 0.00000 -0.10052 0.00000
|
|
75 20G+2 0.04288 0.00000 0.00000 -0.06149 0.00000
|
|
76 20G-2 0.00000 0.00000 -0.06149 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00293 0.00000 0.00000 0.19903
|
|
79 20G+4 -0.01828 0.00000 0.00000 -0.06446 0.00000
|
|
80 20G-4 0.00000 0.00000 0.06446 0.00000 0.00000
|
|
81 21H 0 0.00000 -0.00492 0.00000 0.00000 -0.01280
|
|
82 21H+1 0.00000 0.00000 -0.00725 0.00000 0.00000
|
|
83 21H-1 0.01680 0.00000 0.00000 -0.00725 0.00000
|
|
84 21H+2 0.02345 0.00000 0.00000 0.01389 0.00000
|
|
85 21H-2 0.00000 0.00000 0.01389 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 -0.00444 0.00000 0.00000 -0.00228
|
|
88 21H+4 0.00520 0.00000 0.00000 -0.00096 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00096 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.02799 0.00000 0.00000
|
|
91 21H-5 -0.02537 0.00000 0.00000 -0.02799 0.00000
|
|
92 2 Cl 1S 0.00000 0.01266 0.00000 0.00000 0.02433
|
|
93 2S 0.00000 0.00103 0.00000 0.00000 -0.01986
|
|
94 3S 0.00000 0.12044 0.00000 0.00000 0.16521
|
|
95 4S 0.00000 0.32740 0.00000 0.00000 0.18880
|
|
96 5S 0.00000 -1.15994 0.00000 0.00000 -0.59226
|
|
97 6S 0.00000 1.05849 0.00000 0.00000 1.84479
|
|
98 7S 0.00000 10.45915 0.00000 0.00000 -0.49961
|
|
99 8PX 0.00000 0.00000 0.00415 0.00000 0.00000
|
|
100 8PY 0.00589 0.00000 0.00000 0.00415 0.00000
|
|
101 8PZ 0.00000 0.03792 0.00000 0.00000 0.00594
|
|
102 9PX 0.00000 0.00000 -0.00424 0.00000 0.00000
|
|
103 9PY -0.02233 0.00000 0.00000 -0.00424 0.00000
|
|
104 9PZ 0.00000 -0.11361 0.00000 0.00000 -0.02385
|
|
105 10PX 0.00000 0.00000 0.04708 0.00000 0.00000
|
|
106 10PY -0.05511 0.00000 0.00000 0.04708 0.00000
|
|
107 10PZ 0.00000 -0.12927 0.00000 0.00000 -0.06963
|
|
108 11PX 0.00000 0.00000 -0.30150 0.00000 0.00000
|
|
109 11PY 0.21504 0.00000 0.00000 -0.30150 0.00000
|
|
110 11PZ 0.00000 0.34173 0.00000 0.00000 0.38322
|
|
111 12PX 0.00000 0.00000 1.19740 0.00000 0.00000
|
|
112 12PY -1.36196 0.00000 0.00000 1.19740 0.00000
|
|
113 12PZ 0.00000 -6.02228 0.00000 0.00000 -2.14345
|
|
114 13PX 0.00000 0.00000 -0.23611 0.00000 0.00000
|
|
115 13PY -0.66994 0.00000 0.00000 -0.23611 0.00000
|
|
116 13PZ 0.00000 -2.62645 0.00000 0.00000 0.24608
|
|
117 14D 0 0.00000 3.50755 0.00000 0.00000 0.93648
|
|
118 14D+1 0.00000 0.00000 -0.53838 0.00000 0.00000
|
|
119 14D-1 1.64772 0.00000 0.00000 -0.53838 0.00000
|
|
120 14D+2 -0.49981 0.00000 0.00000 -0.02827 0.00000
|
|
121 14D-2 0.00000 0.00000 -0.02827 0.00000 0.00000
|
|
122 15D 0 0.00000 0.01279 0.00000 0.00000 -0.03700
|
|
123 15D+1 0.00000 0.00000 0.09705 0.00000 0.00000
|
|
124 15D-1 -0.07318 0.00000 0.00000 0.09705 0.00000
|
|
125 15D+2 -0.00741 0.00000 0.00000 0.02659 0.00000
|
|
126 15D-2 0.00000 0.00000 0.02659 0.00000 0.00000
|
|
127 16D 0 0.00000 0.10310 0.00000 0.00000 -0.00413
|
|
128 16D+1 0.00000 0.00000 0.03307 0.00000 0.00000
|
|
129 16D-1 0.07123 0.00000 0.00000 0.03307 0.00000
|
|
130 16D+2 -0.08867 0.00000 0.00000 0.01332 0.00000
|
|
131 16D-2 0.00000 0.00000 0.01332 0.00000 0.00000
|
|
132 17D 0 0.00000 0.03604 0.00000 0.00000 0.00562
|
|
133 17D+1 0.00000 0.00000 0.01390 0.00000 0.00000
|
|
134 17D-1 0.01356 0.00000 0.00000 0.01390 0.00000
|
|
135 17D+2 -0.01709 0.00000 0.00000 0.00526 0.00000
|
|
136 17D-2 0.00000 0.00000 0.00526 0.00000 0.00000
|
|
137 18F 0 0.00000 -0.36085 0.00000 0.00000 -0.33073
|
|
138 18F+1 0.00000 0.00000 0.33733 0.00000 0.00000
|
|
139 18F-1 -0.44735 0.00000 0.00000 0.33733 0.00000
|
|
140 18F+2 -0.16330 0.00000 0.00000 0.13701 0.00000
|
|
141 18F-2 0.00000 0.00000 0.13701 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 -0.00402 0.00000 0.00000 0.05653
|
|
144 19F 0 0.00000 -0.14094 0.00000 0.00000 0.00428
|
|
145 19F+1 0.00000 0.00000 -0.03827 0.00000 0.00000
|
|
146 19F-1 0.01564 0.00000 0.00000 -0.03827 0.00000
|
|
147 19F+2 0.00447 0.00000 0.00000 -0.03743 0.00000
|
|
148 19F-2 0.00000 0.00000 -0.03743 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 -0.00176 0.00000 0.00000 -0.02389
|
|
151 20F 0 0.00000 0.05100 0.00000 0.00000 -0.00648
|
|
152 20F+1 0.00000 0.00000 0.00697 0.00000 0.00000
|
|
153 20F-1 0.00677 0.00000 0.00000 0.00697 0.00000
|
|
154 20F+2 -0.00519 0.00000 0.00000 0.01223 0.00000
|
|
155 20F-2 0.00000 0.00000 0.01223 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00032 0.00000 0.00000 0.01090
|
|
158 21G 0 0.00000 0.10978 0.00000 0.00000 0.04955
|
|
159 21G+1 0.00000 0.00000 -0.05243 0.00000 0.00000
|
|
160 21G-1 0.09931 0.00000 0.00000 -0.05243 0.00000
|
|
161 21G+2 0.05223 0.00000 0.00000 0.00107 0.00000
|
|
162 21G-2 0.00000 0.00000 0.00107 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 -0.00024 0.00000 0.00000 0.02110
|
|
165 21G+4 0.00340 0.00000 0.00000 -0.00819 0.00000
|
|
166 21G-4 0.00000 0.00000 0.00819 0.00000 0.00000
|
|
167 22G 0 0.00000 -0.00850 0.00000 0.00000 0.00307
|
|
168 22G+1 0.00000 0.00000 0.00854 0.00000 0.00000
|
|
169 22G-1 -0.01651 0.00000 0.00000 0.00854 0.00000
|
|
170 22G+2 -0.00752 0.00000 0.00000 -0.00087 0.00000
|
|
171 22G-2 0.00000 0.00000 -0.00087 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00070 0.00000 0.00000 -0.00583
|
|
174 22G+4 -0.00124 0.00000 0.00000 0.00201 0.00000
|
|
175 22G-4 0.00000 0.00000 -0.00201 0.00000 0.00000
|
|
176 23H 0 0.00000 -0.01647 0.00000 0.00000 -0.01393
|
|
177 23H+1 0.00000 0.00000 0.00654 0.00000 0.00000
|
|
178 23H-1 -0.00834 0.00000 0.00000 0.00654 0.00000
|
|
179 23H+2 -0.00794 0.00000 0.00000 0.00239 0.00000
|
|
180 23H-2 0.00000 0.00000 0.00239 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 -0.00027 0.00000 0.00000 -0.00205
|
|
183 23H+4 -0.00101 0.00000 0.00000 0.00080 0.00000
|
|
184 23H-4 0.00000 0.00000 -0.00080 0.00000 0.00000
|
|
185 23H+5 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
186 23H-5 0.00008 0.00000 0.00000 -0.00022 0.00000
|
|
187 3 H 1S -0.00296 0.00231 0.00000 -0.00779 0.01321
|
|
188 2S -0.18128 0.02035 0.00000 -0.48136 0.34007
|
|
189 3S 5.39568 0.20217 0.00000 5.09598 -3.61296
|
|
190 4S 5.60924 -1.87967 0.00000 22.18608 -16.67534
|
|
191 5S -1.23709 -0.07298 0.00000 -2.74196 -0.95489
|
|
192 6PX 0.00000 0.00000 0.00376 0.00000 0.00000
|
|
193 6PY 0.00362 -0.00245 0.00000 -0.00707 0.00851
|
|
194 6PZ -0.00610 -0.00278 0.00000 0.00457 -0.00022
|
|
195 7PX 0.00000 0.00000 -0.00585 0.00000 0.00000
|
|
196 7PY 0.00450 0.01340 0.00000 0.08969 -0.09139
|
|
197 7PZ 0.03434 0.00837 0.00000 -0.04380 0.01624
|
|
198 8PX 0.00000 0.00000 -0.14046 0.00000 0.00000
|
|
199 8PY -1.67598 -0.12076 0.00000 -2.30116 1.71424
|
|
200 8PZ 0.24712 0.01686 0.00000 0.83850 -0.47773
|
|
201 9PX 0.00000 0.00000 -2.58034 0.00000 0.00000
|
|
202 9PY -1.68930 0.57038 0.00000 -8.38007 6.25812
|
|
203 9PZ -1.57118 0.50534 0.00000 4.14929 -1.58270
|
|
204 10D 0 0.00317 0.00213 0.00000 0.00861 -0.00374
|
|
205 10D+1 0.00000 0.00000 0.00137 0.00000 0.00000
|
|
206 10D-1 0.00889 0.00165 0.00000 0.00701 -0.00643
|
|
207 10D+2 0.01444 -0.00264 0.00000 0.00920 -0.00994
|
|
208 10D-2 0.00000 0.00000 -0.00178 0.00000 0.00000
|
|
209 11D 0 -0.06044 -0.01350 0.00000 -0.08065 0.04871
|
|
210 11D+1 0.00000 0.00000 -0.01195 0.00000 0.00000
|
|
211 11D-1 -0.09588 -0.01048 0.00000 -0.09510 0.07465
|
|
212 11D+2 -0.16277 0.00849 0.00000 -0.12672 0.11804
|
|
213 11D-2 0.00000 0.00000 0.01142 0.00000 0.00000
|
|
214 12D 0 -0.40443 0.11590 0.00000 -0.31860 0.44797
|
|
215 12D+1 0.00000 0.00000 -0.13640 0.00000 0.00000
|
|
216 12D-1 0.28999 -0.08920 0.00000 -0.94907 0.42764
|
|
217 12D+2 -0.22426 -0.01171 0.00000 -1.21091 0.79439
|
|
218 12D-2 0.00000 0.00000 0.58978 0.00000 0.00000
|
|
219 13F 0 0.00147 -0.00081 0.00000 -0.00444 0.00161
|
|
220 13F+1 0.00000 0.00000 -0.00238 0.00000 0.00000
|
|
221 13F-1 0.00215 0.00148 0.00000 0.00204 -0.00068
|
|
222 13F+2 -0.00919 0.00115 0.00000 -0.00095 0.00448
|
|
223 13F-2 0.00000 0.00000 -0.00316 0.00000 0.00000
|
|
224 13F+3 0.00000 0.00000 -0.00404 0.00000 0.00000
|
|
225 13F-3 0.00607 0.00118 0.00000 0.00075 -0.00567
|
|
226 14F 0 -0.01701 -0.00050 0.00000 -0.06003 0.05210
|
|
227 14F+1 0.00000 0.00000 0.02772 0.00000 0.00000
|
|
228 14F-1 0.06207 -0.02369 0.00000 0.01721 -0.05579
|
|
229 14F+2 0.05303 -0.01554 0.00000 -0.11659 0.05816
|
|
230 14F-2 0.00000 0.00000 0.05576 0.00000 0.00000
|
|
231 14F+3 0.00000 0.00000 0.10662 0.00000 0.00000
|
|
232 14F-3 0.02864 -0.00987 0.00000 0.12074 -0.08306
|
|
233 15G 0 0.00257 -0.00128 0.00000 -0.00093 -0.00092
|
|
234 15G+1 0.00000 0.00000 0.00170 0.00000 0.00000
|
|
235 15G-1 -0.00067 -0.00062 0.00000 0.00522 -0.00496
|
|
236 15G+2 0.00367 -0.00156 0.00000 -0.00030 -0.00225
|
|
237 15G-2 0.00000 0.00000 -0.00225 0.00000 0.00000
|
|
238 15G+3 0.00000 0.00000 0.00298 0.00000 0.00000
|
|
239 15G-3 -0.00335 0.00035 0.00000 0.00646 -0.00516
|
|
240 15G+4 0.00144 -0.00028 0.00000 0.00551 -0.00602
|
|
241 15G-4 0.00000 0.00000 -0.00718 0.00000 0.00000
|
|
242 4 H 1S 0.00148 0.00231 -0.00675 0.00390 0.01321
|
|
243 2S 0.09064 0.02035 -0.41687 0.24068 0.34007
|
|
244 3S -2.69784 0.20217 4.41325 -2.54799 -3.61296
|
|
245 4S -2.80462 -1.87967 19.21371 -11.09304 -16.67534
|
|
246 5S 0.61855 -0.07298 -2.37461 1.37098 -0.95489
|
|
247 6PX -0.00327 -0.00212 -0.00437 0.00469 0.00737
|
|
248 6PY -0.00204 0.00122 0.00469 0.00105 -0.00426
|
|
249 6PZ 0.00305 -0.00278 0.00395 -0.00228 -0.00022
|
|
250 7PX 0.01272 0.01160 0.06580 -0.04137 -0.07914
|
|
251 7PY 0.02652 -0.00670 -0.04137 0.01803 0.04569
|
|
252 7PZ -0.01717 0.00837 -0.03793 0.02190 0.01624
|
|
253 8PX 0.56737 -0.10458 -1.76099 0.93561 1.48458
|
|
254 8PY -0.69326 0.06038 0.93561 -0.68064 -0.85712
|
|
255 8PZ -0.12356 0.01686 0.72617 -0.41925 -0.47773
|
|
256 9PX 0.08589 0.49397 -6.93014 2.51136 5.41969
|
|
257 9PY -1.54054 -0.28519 2.51136 -4.03027 -3.12906
|
|
258 9PZ 0.78559 0.50534 3.59339 -2.07464 -1.58270
|
|
259 10D 0 -0.00158 0.00213 0.00746 -0.00430 -0.00374
|
|
260 10D+1 -0.00346 0.00143 0.00560 -0.00244 -0.00557
|
|
261 10D-1 0.00290 -0.00083 -0.00244 0.00278 0.00322
|
|
262 10D+2 -0.00071 0.00132 -0.00475 0.00097 0.00497
|
|
263 10D-2 -0.00875 -0.00229 0.00646 -0.00475 -0.00861
|
|
264 11D 0 0.03022 -0.01350 -0.06984 0.04032 0.04871
|
|
265 11D+1 0.03823 -0.00908 -0.07431 0.03601 0.06465
|
|
266 11D-1 -0.02966 0.00524 0.03601 -0.03274 -0.03732
|
|
267 11D+2 -0.01163 -0.00424 0.05982 -0.02311 -0.05902
|
|
268 11D-2 0.08726 0.00735 -0.09218 0.05982 0.10222
|
|
269 12D 0 0.20221 0.11590 -0.27591 0.15930 0.44797
|
|
270 12D+1 -0.14398 -0.07725 -0.74590 0.35190 0.37035
|
|
271 12D-1 0.04061 0.04460 0.35190 -0.33957 -0.21382
|
|
272 12D+2 0.28698 0.00586 0.77972 0.13961 -0.39719
|
|
273 12D-2 0.29517 -0.01014 -0.76074 0.77972 0.68796
|
|
274 13F 0 -0.00074 -0.00081 -0.00384 0.00222 0.00161
|
|
275 13F+1 -0.00147 0.00128 0.00094 -0.00191 -0.00059
|
|
276 13F-1 -0.00040 -0.00074 -0.00191 -0.00127 0.00034
|
|
277 13F+2 -0.00009 -0.00058 -0.00096 -0.00260 -0.00224
|
|
278 13F-2 0.00525 0.00100 -0.00150 -0.00096 0.00388
|
|
279 13F+3 0.00236 0.00000 0.00202 0.00350 0.00000
|
|
280 13F-3 -0.00303 0.00118 0.00065 -0.00038 -0.00567
|
|
281 14F 0 0.00850 -0.00050 -0.05199 0.03002 0.05210
|
|
282 14F+1 -0.01897 -0.02052 0.01984 0.00455 -0.04832
|
|
283 14F-1 0.02922 0.01184 0.00455 0.02509 0.02790
|
|
284 14F+2 0.02544 0.00777 0.07463 0.01267 -0.02908
|
|
285 14F-2 -0.01593 -0.01346 -0.07350 0.07463 0.05037
|
|
286 14F+3 -0.07420 0.00000 -0.05331 -0.09233 0.00000
|
|
287 14F-3 -0.01432 -0.00987 0.10457 -0.06037 -0.08306
|
|
288 15G 0 -0.00129 -0.00128 -0.00080 0.00046 -0.00092
|
|
289 15G+1 0.00072 -0.00053 0.00434 -0.00152 -0.00429
|
|
290 15G-1 0.00056 0.00031 -0.00152 0.00258 0.00248
|
|
291 15G+2 0.00101 0.00078 -0.00084 -0.00176 0.00113
|
|
292 15G-2 -0.00153 -0.00135 -0.00079 -0.00084 -0.00195
|
|
293 15G+3 -0.00256 0.00000 -0.00149 -0.00259 0.00000
|
|
294 15G-3 0.00168 0.00035 0.00559 -0.00323 -0.00516
|
|
295 15G+4 0.00377 0.00014 0.00072 0.00677 0.00301
|
|
296 15G-4 -0.00134 0.00024 -0.00593 -0.00072 0.00521
|
|
297 5 H 1S 0.00148 0.00231 0.00675 0.00390 0.01321
|
|
298 2S 0.09064 0.02035 0.41687 0.24068 0.34007
|
|
299 3S -2.69784 0.20217 -4.41325 -2.54799 -3.61296
|
|
300 4S -2.80462 -1.87967 -19.21371 -11.09304 -16.67534
|
|
301 5S 0.61855 -0.07298 2.37461 1.37098 -0.95489
|
|
302 6PX 0.00327 0.00212 -0.00437 -0.00469 -0.00737
|
|
303 6PY -0.00204 0.00122 -0.00469 0.00105 -0.00426
|
|
304 6PZ 0.00305 -0.00278 -0.00395 -0.00228 -0.00022
|
|
305 7PX -0.01272 -0.01160 0.06580 0.04137 0.07914
|
|
306 7PY 0.02652 -0.00670 0.04137 0.01803 0.04569
|
|
307 7PZ -0.01717 0.00837 0.03793 0.02190 0.01624
|
|
308 8PX -0.56737 0.10458 -1.76099 -0.93561 -1.48458
|
|
309 8PY -0.69326 0.06038 -0.93561 -0.68064 -0.85712
|
|
310 8PZ -0.12356 0.01686 -0.72617 -0.41925 -0.47773
|
|
311 9PX -0.08589 -0.49397 -6.93014 -2.51136 -5.41969
|
|
312 9PY -1.54054 -0.28519 -2.51136 -4.03027 -3.12906
|
|
313 9PZ 0.78559 0.50534 -3.59339 -2.07464 -1.58270
|
|
314 10D 0 -0.00158 0.00213 -0.00746 -0.00430 -0.00374
|
|
315 10D+1 0.00346 -0.00143 0.00560 0.00244 0.00557
|
|
316 10D-1 0.00290 -0.00083 0.00244 0.00278 0.00322
|
|
317 10D+2 -0.00071 0.00132 0.00475 0.00097 0.00497
|
|
318 10D-2 0.00875 0.00229 0.00646 0.00475 0.00861
|
|
319 11D 0 0.03022 -0.01350 0.06984 0.04032 0.04871
|
|
320 11D+1 -0.03823 0.00908 -0.07431 -0.03601 -0.06465
|
|
321 11D-1 -0.02966 0.00524 -0.03601 -0.03274 -0.03732
|
|
322 11D+2 -0.01163 -0.00424 -0.05982 -0.02311 -0.05902
|
|
323 11D-2 -0.08726 -0.00735 -0.09218 -0.05982 -0.10222
|
|
324 12D 0 0.20221 0.11590 0.27591 0.15930 0.44797
|
|
325 12D+1 0.14398 0.07725 -0.74590 -0.35190 -0.37035
|
|
326 12D-1 0.04061 0.04460 -0.35190 -0.33957 -0.21382
|
|
327 12D+2 0.28698 0.00586 -0.77972 0.13961 -0.39719
|
|
328 12D-2 -0.29517 0.01014 -0.76074 -0.77972 -0.68796
|
|
329 13F 0 -0.00074 -0.00081 0.00384 0.00222 0.00161
|
|
330 13F+1 0.00147 -0.00128 0.00094 0.00191 0.00059
|
|
331 13F-1 -0.00040 -0.00074 0.00191 -0.00127 0.00034
|
|
332 13F+2 -0.00009 -0.00058 0.00096 -0.00260 -0.00224
|
|
333 13F-2 -0.00525 -0.00100 -0.00150 0.00096 -0.00388
|
|
334 13F+3 -0.00236 0.00000 0.00202 -0.00350 0.00000
|
|
335 13F-3 -0.00303 0.00118 -0.00065 -0.00038 -0.00567
|
|
336 14F 0 0.00850 -0.00050 0.05199 0.03002 0.05210
|
|
337 14F+1 0.01897 0.02052 0.01984 -0.00455 0.04832
|
|
338 14F-1 0.02922 0.01184 -0.00455 0.02509 0.02790
|
|
339 14F+2 0.02544 0.00777 -0.07463 0.01267 -0.02908
|
|
340 14F-2 0.01593 0.01346 -0.07350 -0.07463 -0.05037
|
|
341 14F+3 0.07420 0.00000 -0.05331 0.09233 0.00000
|
|
342 14F-3 -0.01432 -0.00987 -0.10457 -0.06037 -0.08306
|
|
343 15G 0 -0.00129 -0.00128 0.00080 0.00046 -0.00092
|
|
344 15G+1 -0.00072 0.00053 0.00434 0.00152 0.00429
|
|
345 15G-1 0.00056 0.00031 0.00152 0.00258 0.00248
|
|
346 15G+2 0.00101 0.00078 0.00084 -0.00176 0.00113
|
|
347 15G-2 0.00153 0.00135 -0.00079 0.00084 0.00195
|
|
348 15G+3 0.00256 0.00000 -0.00149 0.00259 0.00000
|
|
349 15G-3 0.00168 0.00035 -0.00559 -0.00323 -0.00516
|
|
350 15G+4 0.00377 0.00014 -0.00072 0.00677 0.00301
|
|
351 15G-4 0.00134 -0.00024 -0.00593 0.00072 -0.00521
|
|
46 47 48 49 50
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.98992 0.98992 1.04753 1.04939 1.04939
|
|
1 1 C 1S 0.00000 0.00000 -0.04407 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.04043 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.25264 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.15955 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 12.81862 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 10.52310 0.00000 0.00000
|
|
7 7PX -0.05389 0.00000 0.00000 0.00000 -0.08416
|
|
8 7PY 0.00000 -0.05389 0.00000 -0.08416 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.06740 0.00000 0.00000
|
|
10 8PX -0.40326 0.00000 0.00000 0.00000 -0.26883
|
|
11 8PY 0.00000 -0.40326 0.00000 -0.26883 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.21535 0.00000 0.00000
|
|
13 9PX 2.60473 0.00000 0.00000 0.00000 -2.96106
|
|
14 9PY 0.00000 2.60473 0.00000 -2.96106 0.00000
|
|
15 9PZ 0.00000 0.00000 -1.17282 0.00000 0.00000
|
|
16 10PX 12.92852 0.00000 0.00000 0.00000 5.77753
|
|
17 10PY 0.00000 12.92852 0.00000 5.77753 0.00000
|
|
18 10PZ 0.00000 0.00000 6.81989 0.00000 0.00000
|
|
19 11PX -0.73297 0.00000 0.00000 0.00000 -1.42188
|
|
20 11PY 0.00000 -0.73297 0.00000 -1.42188 0.00000
|
|
21 11PZ 0.00000 0.00000 0.32792 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.02507 0.00000 0.00000
|
|
23 12D+1 -0.00238 0.00000 0.00000 0.00000 -0.01495
|
|
24 12D-1 0.00000 -0.00238 0.00000 -0.01495 0.00000
|
|
25 12D+2 0.00000 0.00156 0.00000 -0.02590 0.00000
|
|
26 12D-2 0.00156 0.00000 0.00000 0.00000 -0.02590
|
|
27 13D 0 0.00000 0.00000 -0.12417 0.00000 0.00000
|
|
28 13D+1 0.04093 0.00000 0.00000 0.00000 0.08896
|
|
29 13D-1 0.00000 0.04093 0.00000 0.08896 0.00000
|
|
30 13D+2 0.00000 -0.02319 0.00000 0.17874 0.00000
|
|
31 13D-2 -0.02319 0.00000 0.00000 0.00000 0.17874
|
|
32 14D 0 0.00000 0.00000 -0.50413 0.00000 0.00000
|
|
33 14D+1 -1.93662 0.00000 0.00000 0.00000 0.63809
|
|
34 14D-1 0.00000 -1.93662 0.00000 0.63809 0.00000
|
|
35 14D+2 0.00000 0.74807 0.00000 -0.02800 0.00000
|
|
36 14D-2 0.74807 0.00000 0.00000 0.00000 -0.02800
|
|
37 15D 0 0.00000 0.00000 1.05700 0.00000 0.00000
|
|
38 15D+1 -6.13106 0.00000 0.00000 0.00000 2.94596
|
|
39 15D-1 0.00000 -6.13106 0.00000 2.94596 0.00000
|
|
40 15D+2 0.00000 3.62747 0.00000 -3.04767 0.00000
|
|
41 15D-2 3.62747 0.00000 0.00000 0.00000 -3.04767
|
|
42 16F 0 0.00000 0.00000 -0.00147 0.00000 0.00000
|
|
43 16F+1 -0.00205 0.00000 0.00000 0.00000 0.01219
|
|
44 16F-1 0.00000 -0.00205 0.00000 0.01219 0.00000
|
|
45 16F+2 0.00000 -0.00387 0.00000 -0.00546 0.00000
|
|
46 16F-2 -0.00387 0.00000 0.00000 0.00000 -0.00546
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00427 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.07975 0.00000 0.00000
|
|
50 17F+1 0.03731 0.00000 0.00000 0.00000 -0.07621
|
|
51 17F-1 0.00000 0.03731 0.00000 -0.07621 0.00000
|
|
52 17F+2 0.00000 0.05476 0.00000 -0.09587 0.00000
|
|
53 17F-2 0.05476 0.00000 0.00000 0.00000 -0.09587
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.24264 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.07009 0.00000 0.00000
|
|
57 18F+1 0.27540 0.00000 0.00000 0.00000 -0.16157
|
|
58 18F-1 0.00000 0.27540 0.00000 -0.16157 0.00000
|
|
59 18F+2 0.00000 -0.18860 0.00000 -0.09586 0.00000
|
|
60 18F-2 -0.18860 0.00000 0.00000 0.00000 -0.09586
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.29118 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 -0.01007 0.00000 0.00000
|
|
64 19G+1 -0.00013 0.00000 0.00000 0.00000 -0.02234
|
|
65 19G-1 0.00000 -0.00013 0.00000 -0.02234 0.00000
|
|
66 19G+2 0.00000 -0.00858 0.00000 -0.00076 0.00000
|
|
67 19G-2 -0.00858 0.00000 0.00000 0.00000 -0.00076
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.01971 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00563 0.00000 -0.02082 0.00000
|
|
71 19G-4 -0.00563 0.00000 0.00000 0.00000 0.02082
|
|
72 20G 0 0.00000 0.00000 0.17275 0.00000 0.00000
|
|
73 20G+1 0.17645 0.00000 0.00000 0.00000 0.10665
|
|
74 20G-1 0.00000 0.17645 0.00000 0.10665 0.00000
|
|
75 20G+2 0.00000 -0.06283 0.00000 0.08189 0.00000
|
|
76 20G-2 -0.06283 0.00000 0.00000 0.00000 0.08189
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 -0.06730 0.00000 0.00000
|
|
79 20G+4 0.00000 0.22989 0.00000 0.15104 0.00000
|
|
80 20G-4 -0.22989 0.00000 0.00000 0.00000 -0.15104
|
|
81 21H 0 0.00000 0.00000 0.00266 0.00000 0.00000
|
|
82 21H+1 -0.02064 0.00000 0.00000 0.00000 0.01467
|
|
83 21H-1 0.00000 -0.02064 0.00000 0.01467 0.00000
|
|
84 21H+2 0.00000 0.00067 0.00000 -0.00854 0.00000
|
|
85 21H-2 0.00067 0.00000 0.00000 0.00000 -0.00854
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.01417 0.00000 0.00000
|
|
88 21H+4 0.00000 -0.03970 0.00000 -0.01176 0.00000
|
|
89 21H-4 0.03970 0.00000 0.00000 0.00000 0.01176
|
|
90 21H+5 0.02465 0.00000 0.00000 0.00000 -0.01640
|
|
91 21H-5 0.00000 -0.02465 0.00000 0.01640 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 -0.02424 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.01134 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 -0.19159 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 -0.35412 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 1.24251 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 -2.33651 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 -5.82290 0.00000 0.00000
|
|
99 8PX -0.01536 0.00000 0.00000 0.00000 0.02800
|
|
100 8PY 0.00000 -0.01536 0.00000 0.02800 0.00000
|
|
101 8PZ 0.00000 0.00000 -0.00536 0.00000 0.00000
|
|
102 9PX 0.04541 0.00000 0.00000 0.00000 -0.07961
|
|
103 9PY 0.00000 0.04541 0.00000 -0.07961 0.00000
|
|
104 9PZ 0.00000 0.00000 0.02491 0.00000 0.00000
|
|
105 10PX 0.04309 0.00000 0.00000 0.00000 -0.06218
|
|
106 10PY 0.00000 0.04309 0.00000 -0.06218 0.00000
|
|
107 10PZ 0.00000 0.00000 0.09643 0.00000 0.00000
|
|
108 11PX 0.05058 0.00000 0.00000 0.00000 -0.10765
|
|
109 11PY 0.00000 0.05058 0.00000 -0.10765 0.00000
|
|
110 11PZ 0.00000 0.00000 -0.65507 0.00000 0.00000
|
|
111 12PX 0.76648 0.00000 0.00000 0.00000 -1.23012
|
|
112 12PY 0.00000 0.76648 0.00000 -1.23012 0.00000
|
|
113 12PZ 0.00000 0.00000 5.02388 0.00000 0.00000
|
|
114 13PX 0.32967 0.00000 0.00000 0.00000 -0.70959
|
|
115 13PY 0.00000 0.32967 0.00000 -0.70959 0.00000
|
|
116 13PZ 0.00000 0.00000 0.99369 0.00000 0.00000
|
|
117 14D 0 0.00000 0.00000 -1.84369 0.00000 0.00000
|
|
118 14D+1 -0.95211 0.00000 0.00000 0.00000 1.93858
|
|
119 14D-1 0.00000 -0.95211 0.00000 1.93858 0.00000
|
|
120 14D+2 0.00000 -0.49016 0.00000 0.34833 0.00000
|
|
121 14D-2 -0.49016 0.00000 0.00000 0.00000 0.34833
|
|
122 15D 0 0.00000 0.00000 -0.01546 0.00000 0.00000
|
|
123 15D+1 0.12314 0.00000 0.00000 0.00000 -0.12580
|
|
124 15D-1 0.00000 0.12314 0.00000 -0.12580 0.00000
|
|
125 15D+2 0.00000 0.03871 0.00000 -0.01954 0.00000
|
|
126 15D-2 0.03871 0.00000 0.00000 0.00000 -0.01954
|
|
127 16D 0 0.00000 0.00000 0.04858 0.00000 0.00000
|
|
128 16D+1 -0.05536 0.00000 0.00000 0.00000 0.07932
|
|
129 16D-1 0.00000 -0.05536 0.00000 0.07932 0.00000
|
|
130 16D+2 0.00000 -0.03970 0.00000 0.02133 0.00000
|
|
131 16D-2 -0.03970 0.00000 0.00000 0.00000 0.02133
|
|
132 17D 0 0.00000 0.00000 -0.00324 0.00000 0.00000
|
|
133 17D+1 0.00012 0.00000 0.00000 0.00000 0.01430
|
|
134 17D-1 0.00000 0.00012 0.00000 0.01430 0.00000
|
|
135 17D+2 0.00000 -0.00480 0.00000 0.00393 0.00000
|
|
136 17D-2 -0.00480 0.00000 0.00000 0.00000 0.00393
|
|
137 18F 0 0.00000 0.00000 0.73808 0.00000 0.00000
|
|
138 18F+1 0.08154 0.00000 0.00000 0.00000 -0.85019
|
|
139 18F-1 0.00000 0.08154 0.00000 -0.85019 0.00000
|
|
140 18F+2 0.00000 0.00683 0.00000 -0.16964 0.00000
|
|
141 18F-2 0.00683 0.00000 0.00000 0.00000 -0.16964
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.26079 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 -0.05232 0.00000 0.00000
|
|
145 19F+1 -0.00839 0.00000 0.00000 0.00000 0.14699
|
|
146 19F-1 0.00000 -0.00839 0.00000 0.14699 0.00000
|
|
147 19F+2 0.00000 0.02111 0.00000 0.03414 0.00000
|
|
148 19F-2 0.02111 0.00000 0.00000 0.00000 0.03414
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 -0.09399 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 0.02159 0.00000 0.00000
|
|
152 20F+1 -0.00847 0.00000 0.00000 0.00000 -0.02710
|
|
153 20F-1 0.00000 -0.00847 0.00000 -0.02710 0.00000
|
|
154 20F+2 0.00000 -0.01682 0.00000 -0.00325 0.00000
|
|
155 20F-2 -0.01682 0.00000 0.00000 0.00000 -0.00325
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.03371 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 -0.06582 0.00000 0.00000
|
|
159 21G+1 -0.00824 0.00000 0.00000 0.00000 0.16048
|
|
160 21G-1 0.00000 -0.00824 0.00000 0.16048 0.00000
|
|
161 21G+2 0.00000 -0.03848 0.00000 0.04633 0.00000
|
|
162 21G-2 -0.03848 0.00000 0.00000 0.00000 0.04633
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00604 0.00000 0.00000
|
|
165 21G+4 0.00000 -0.00505 0.00000 -0.00210 0.00000
|
|
166 21G-4 0.00505 0.00000 0.00000 0.00000 0.00210
|
|
167 22G 0 0.00000 0.00000 0.00041 0.00000 0.00000
|
|
168 22G+1 0.00442 0.00000 0.00000 0.00000 -0.02749
|
|
169 22G-1 0.00000 0.00442 0.00000 -0.02749 0.00000
|
|
170 22G+2 0.00000 0.00877 0.00000 -0.01063 0.00000
|
|
171 22G-2 0.00877 0.00000 0.00000 0.00000 -0.01063
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 -0.00299 0.00000 0.00000
|
|
174 22G+4 0.00000 0.00128 0.00000 0.00010 0.00000
|
|
175 22G-4 -0.00128 0.00000 0.00000 0.00000 -0.00010
|
|
176 23H 0 0.00000 0.00000 0.01344 0.00000 0.00000
|
|
177 23H+1 -0.00222 0.00000 0.00000 0.00000 -0.01606
|
|
178 23H-1 0.00000 -0.00222 0.00000 -0.01606 0.00000
|
|
179 23H+2 0.00000 0.00076 0.00000 -0.00179 0.00000
|
|
180 23H-2 0.00076 0.00000 0.00000 0.00000 -0.00179
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00041 0.00000 0.00000
|
|
183 23H+4 0.00000 0.00063 0.00000 0.00022 0.00000
|
|
184 23H-4 -0.00063 0.00000 0.00000 0.00000 -0.00022
|
|
185 23H+5 0.00019 0.00000 0.00000 0.00000 -0.00003
|
|
186 23H-5 0.00000 -0.00019 0.00000 0.00003 0.00000
|
|
187 3 H 1S 0.00000 0.01197 -0.02569 0.03090 0.00000
|
|
188 2S 0.00000 0.09820 0.18515 -0.25564 0.00000
|
|
189 3S 0.00000 -1.49792 -1.44259 0.29452 0.00000
|
|
190 4S 0.00000 -11.73517 -3.68122 -1.62025 0.00000
|
|
191 5S 0.00000 1.80644 -0.73128 2.42643 0.00000
|
|
192 6PX -0.00800 0.00000 0.00000 0.00000 -0.00329
|
|
193 6PY 0.00000 0.00157 -0.00331 -0.00901 0.00000
|
|
194 6PZ 0.00000 0.00149 -0.00238 -0.00326 0.00000
|
|
195 7PX 0.06884 0.00000 0.00000 0.00000 0.01321
|
|
196 7PY 0.00000 -0.01061 -0.02066 0.12123 0.00000
|
|
197 7PZ 0.00000 -0.03042 0.02864 0.00551 0.00000
|
|
198 8PX -0.59813 0.00000 0.00000 0.00000 -0.12477
|
|
199 8PY 0.00000 0.81251 0.40381 -0.50066 0.00000
|
|
200 8PZ 0.00000 -0.00207 -0.35712 -0.12076 0.00000
|
|
201 9PX -5.50857 0.00000 0.00000 0.00000 1.07201
|
|
202 9PY 0.00000 4.85094 1.99300 -2.54331 0.00000
|
|
203 9PZ 0.00000 1.93630 -2.05697 -1.61471 0.00000
|
|
204 10D 0 0.00000 0.00257 -0.00416 0.00113 0.00000
|
|
205 10D+1 0.00436 0.00000 0.00000 0.00000 -0.00118
|
|
206 10D-1 0.00000 -0.00156 -0.00199 0.01060 0.00000
|
|
207 10D+2 0.00000 -0.00097 -0.00674 0.01102 0.00000
|
|
208 10D-2 0.00272 0.00000 0.00000 0.00000 0.00328
|
|
209 11D 0 0.00000 0.00148 0.02279 0.00863 0.00000
|
|
210 11D+1 -0.03660 0.00000 0.00000 0.00000 0.00307
|
|
211 11D-1 0.00000 0.02931 0.03024 -0.02133 0.00000
|
|
212 11D+2 0.00000 0.05146 0.03990 -0.02600 0.00000
|
|
213 11D-2 0.00182 0.00000 0.00000 0.00000 0.00146
|
|
214 12D 0 0.00000 0.67427 -0.06998 -0.68409 0.00000
|
|
215 12D+1 -0.17905 0.00000 0.00000 0.00000 -0.03803
|
|
216 12D-1 0.00000 -0.40264 0.57077 0.02312 0.00000
|
|
217 12D+2 0.00000 0.47173 0.28531 -0.73557 0.00000
|
|
218 12D-2 1.37648 0.00000 0.00000 0.00000 -0.01599
|
|
219 13F 0 0.00000 0.00225 0.00036 0.00470 0.00000
|
|
220 13F+1 -0.00322 0.00000 0.00000 0.00000 0.00102
|
|
221 13F-1 0.00000 0.00537 -0.00187 -0.00489 0.00000
|
|
222 13F+2 0.00000 0.00481 -0.00033 0.00517 0.00000
|
|
223 13F-2 0.00170 0.00000 0.00000 0.00000 0.00028
|
|
224 13F+3 -0.00953 0.00000 0.00000 0.00000 0.00306
|
|
225 13F-3 0.00000 -0.00461 0.00090 -0.00506 0.00000
|
|
226 14F 0 0.00000 -0.02561 0.04767 -0.05759 0.00000
|
|
227 14F+1 0.05011 0.00000 0.00000 0.00000 -0.00543
|
|
228 14F-1 0.00000 -0.13222 0.02519 0.11799 0.00000
|
|
229 14F+2 0.00000 -0.05335 0.07596 -0.04608 0.00000
|
|
230 14F-2 0.06389 0.00000 0.00000 0.00000 -0.00456
|
|
231 14F+3 0.21902 0.00000 0.00000 0.00000 -0.01610
|
|
232 14F-3 0.00000 -0.02511 -0.05056 0.11681 0.00000
|
|
233 15G 0 0.00000 -0.00636 0.00133 0.00294 0.00000
|
|
234 15G+1 0.00186 0.00000 0.00000 0.00000 -0.00097
|
|
235 15G-1 0.00000 -0.00017 -0.00381 0.00638 0.00000
|
|
236 15G+2 0.00000 -0.00673 0.00149 0.00599 0.00000
|
|
237 15G-2 -0.00349 0.00000 0.00000 0.00000 -0.00083
|
|
238 15G+3 0.00552 0.00000 0.00000 0.00000 -0.00138
|
|
239 15G-3 0.00000 0.00181 -0.00483 0.00247 0.00000
|
|
240 15G+4 0.00000 -0.00109 -0.00418 0.00689 0.00000
|
|
241 15G-4 -0.01163 0.00000 0.00000 0.00000 0.00075
|
|
242 4 H 1S 0.01037 -0.00598 -0.02569 -0.01545 0.02676
|
|
243 2S 0.08504 -0.04910 0.18515 0.12782 -0.22139
|
|
244 3S -1.29723 0.74896 -1.44259 -0.14726 0.25507
|
|
245 4S -10.16296 5.86759 -3.68122 0.81012 -1.40318
|
|
246 5S 1.56442 -0.90322 -0.73128 -1.21322 2.10135
|
|
247 6PX -0.00082 -0.00414 -0.00287 0.00248 -0.00758
|
|
248 6PY -0.00414 -0.00561 0.00165 -0.00472 0.00248
|
|
249 6PZ 0.00129 -0.00075 -0.00238 0.00163 -0.00283
|
|
250 7PX 0.00925 0.03440 -0.01790 -0.04678 0.09422
|
|
251 7PY 0.03440 0.04897 0.01033 0.04021 -0.04678
|
|
252 7PZ -0.02635 0.01521 0.02864 -0.00275 0.00477
|
|
253 8PX 0.45985 -0.61083 0.34971 0.16276 -0.40669
|
|
254 8PY -0.61083 -0.24547 -0.20191 -0.21874 0.16276
|
|
255 8PZ -0.00179 0.00104 -0.35712 0.06038 -0.10458
|
|
256 9PX 2.26106 -4.48580 1.72599 1.56548 -1.63948
|
|
257 9PY -4.48580 -2.91869 -0.99650 0.16818 1.56548
|
|
258 9PZ 1.67688 -0.96815 -2.05697 0.80736 -1.39838
|
|
259 10D 0 0.00223 -0.00129 -0.00416 -0.00057 0.00098
|
|
260 10D+1 -0.00008 0.00256 -0.00173 -0.00510 0.00766
|
|
261 10D-1 0.00256 0.00288 0.00100 0.00176 -0.00510
|
|
262 10D+2 0.00160 0.00179 0.00337 0.00521 -0.00335
|
|
263 10D-2 -0.00005 0.00160 -0.00584 -0.00335 0.00908
|
|
264 11D 0 0.00128 -0.00074 0.02279 -0.00431 0.00747
|
|
265 11D+1 0.01283 -0.02854 0.02619 0.01056 -0.01523
|
|
266 11D-1 -0.02854 -0.02012 -0.01512 -0.00303 0.01056
|
|
267 11D+2 -0.02149 0.01423 -0.01995 -0.00540 0.01189
|
|
268 11D-2 0.03905 -0.02149 0.03455 0.01189 -0.01914
|
|
269 12D 0 0.58394 -0.33714 -0.06998 0.34204 -0.59244
|
|
270 12D+1 -0.34674 0.09681 0.49430 -0.02648 0.00783
|
|
271 12D-1 0.09681 -0.23495 -0.28539 -0.02274 -0.02648
|
|
272 12D+2 0.39177 1.15030 -0.14265 -0.19589 0.31158
|
|
273 12D-2 0.69792 0.39177 0.24708 0.31158 -0.55568
|
|
274 13F 0 0.00195 -0.00112 0.00036 -0.00235 0.00407
|
|
275 13F+1 0.00322 -0.00372 -0.00162 0.00256 -0.00341
|
|
276 13F-1 -0.00372 -0.00107 0.00093 -0.00046 0.00256
|
|
277 13F+2 -0.00135 0.00248 0.00017 0.00150 -0.00212
|
|
278 13F-2 0.00403 -0.00135 -0.00029 -0.00212 0.00395
|
|
279 13F+3 0.00477 0.00825 0.00000 -0.00265 -0.00153
|
|
280 13F-3 -0.00399 0.00231 0.00090 0.00253 -0.00438
|
|
281 14F 0 -0.02218 0.01281 0.04767 0.02880 -0.04988
|
|
282 14F+1 -0.08664 0.07895 0.02181 -0.05344 0.08713
|
|
283 14F-1 0.07895 0.00452 -0.01259 0.02543 -0.05344
|
|
284 14F+2 0.05076 0.03458 -0.03798 -0.01494 0.01798
|
|
285 14F-2 -0.02404 0.05076 0.06578 0.01798 -0.03570
|
|
286 14F+3 -0.10951 -0.18967 0.00000 0.01394 0.00805
|
|
287 14F-3 -0.02174 0.01255 -0.05056 -0.05841 0.10116
|
|
288 15G 0 -0.00550 0.00318 0.00133 -0.00147 0.00254
|
|
289 15G+1 0.00034 0.00088 -0.00330 -0.00318 0.00454
|
|
290 15G-1 0.00088 0.00135 0.00191 0.00086 -0.00318
|
|
291 15G+2 0.00141 -0.00430 -0.00075 0.00087 -0.00295
|
|
292 15G-2 -0.00592 0.00141 0.00129 -0.00295 0.00429
|
|
293 15G+3 -0.00276 -0.00478 0.00000 0.00120 0.00069
|
|
294 15G-3 0.00157 -0.00091 -0.00483 -0.00123 0.00214
|
|
295 15G+4 0.00551 0.00845 0.00209 0.00116 -0.00331
|
|
296 15G-4 -0.00209 -0.00551 0.00362 0.00331 -0.00498
|
|
297 5 H 1S -0.01037 -0.00598 -0.02569 -0.01545 -0.02676
|
|
298 2S -0.08504 -0.04910 0.18515 0.12782 0.22139
|
|
299 3S 1.29723 0.74896 -1.44259 -0.14726 -0.25507
|
|
300 4S 10.16296 5.86759 -3.68122 0.81012 1.40318
|
|
301 5S -1.56442 -0.90322 -0.73128 -1.21322 -2.10135
|
|
302 6PX -0.00082 0.00414 0.00287 -0.00248 -0.00758
|
|
303 6PY 0.00414 -0.00561 0.00165 -0.00472 -0.00248
|
|
304 6PZ -0.00129 -0.00075 -0.00238 0.00163 0.00283
|
|
305 7PX 0.00925 -0.03440 0.01790 0.04678 0.09422
|
|
306 7PY -0.03440 0.04897 0.01033 0.04021 0.04678
|
|
307 7PZ 0.02635 0.01521 0.02864 -0.00275 -0.00477
|
|
308 8PX 0.45985 0.61083 -0.34971 -0.16276 -0.40669
|
|
309 8PY 0.61083 -0.24547 -0.20191 -0.21874 -0.16276
|
|
310 8PZ 0.00179 0.00104 -0.35712 0.06038 0.10458
|
|
311 9PX 2.26106 4.48580 -1.72599 -1.56548 -1.63948
|
|
312 9PY 4.48580 -2.91869 -0.99650 0.16818 -1.56548
|
|
313 9PZ -1.67688 -0.96815 -2.05697 0.80736 1.39838
|
|
314 10D 0 -0.00223 -0.00129 -0.00416 -0.00057 -0.00098
|
|
315 10D+1 -0.00008 -0.00256 0.00173 0.00510 0.00766
|
|
316 10D-1 -0.00256 0.00288 0.00100 0.00176 0.00510
|
|
317 10D+2 -0.00160 0.00179 0.00337 0.00521 0.00335
|
|
318 10D-2 -0.00005 -0.00160 0.00584 0.00335 0.00908
|
|
319 11D 0 -0.00128 -0.00074 0.02279 -0.00431 -0.00747
|
|
320 11D+1 0.01283 0.02854 -0.02619 -0.01056 -0.01523
|
|
321 11D-1 0.02854 -0.02012 -0.01512 -0.00303 -0.01056
|
|
322 11D+2 0.02149 0.01423 -0.01995 -0.00540 -0.01189
|
|
323 11D-2 0.03905 0.02149 -0.03455 -0.01189 -0.01914
|
|
324 12D 0 -0.58394 -0.33714 -0.06998 0.34204 0.59244
|
|
325 12D+1 -0.34674 -0.09681 -0.49430 0.02648 0.00783
|
|
326 12D-1 -0.09681 -0.23495 -0.28539 -0.02274 0.02648
|
|
327 12D+2 -0.39177 1.15030 -0.14265 -0.19589 -0.31158
|
|
328 12D-2 0.69792 -0.39177 -0.24708 -0.31158 -0.55568
|
|
329 13F 0 -0.00195 -0.00112 0.00036 -0.00235 -0.00407
|
|
330 13F+1 0.00322 0.00372 0.00162 -0.00256 -0.00341
|
|
331 13F-1 0.00372 -0.00107 0.00093 -0.00046 -0.00256
|
|
332 13F+2 0.00135 0.00248 0.00017 0.00150 0.00212
|
|
333 13F-2 0.00403 0.00135 0.00029 0.00212 0.00395
|
|
334 13F+3 0.00477 -0.00825 0.00000 0.00265 -0.00153
|
|
335 13F-3 0.00399 0.00231 0.00090 0.00253 0.00438
|
|
336 14F 0 0.02218 0.01281 0.04767 0.02880 0.04988
|
|
337 14F+1 -0.08664 -0.07895 -0.02181 0.05344 0.08713
|
|
338 14F-1 -0.07895 0.00452 -0.01259 0.02543 0.05344
|
|
339 14F+2 -0.05076 0.03458 -0.03798 -0.01494 -0.01798
|
|
340 14F-2 -0.02404 -0.05076 -0.06578 -0.01798 -0.03570
|
|
341 14F+3 -0.10951 0.18967 0.00000 -0.01394 0.00805
|
|
342 14F-3 0.02174 0.01255 -0.05056 -0.05841 -0.10116
|
|
343 15G 0 0.00550 0.00318 0.00133 -0.00147 -0.00254
|
|
344 15G+1 0.00034 -0.00088 0.00330 0.00318 0.00454
|
|
345 15G-1 -0.00088 0.00135 0.00191 0.00086 0.00318
|
|
346 15G+2 -0.00141 -0.00430 -0.00075 0.00087 0.00295
|
|
347 15G-2 -0.00592 -0.00141 -0.00129 0.00295 0.00429
|
|
348 15G+3 -0.00276 0.00478 0.00000 -0.00120 0.00069
|
|
349 15G-3 -0.00157 -0.00091 -0.00483 -0.00123 -0.00214
|
|
350 15G+4 -0.00551 0.00845 0.00209 0.00116 0.00331
|
|
351 15G-4 -0.00209 0.00551 -0.00362 -0.00331 -0.00498
|
|
51 52 53 54 55
|
|
(A1)--V (E)--V (E)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 1.14384 1.16831 1.16831 1.17362 1.22870
|
|
1 1 C 1S -0.06270 0.00000 0.00000 0.00000 -0.01418
|
|
2 2S 0.09763 0.00000 0.00000 0.00000 0.01793
|
|
3 3S -0.03485 0.00000 0.00000 0.00000 -0.03731
|
|
4 4S -1.10797 0.00000 0.00000 0.00000 -1.17351
|
|
5 5S 8.19626 0.00000 0.00000 0.00000 10.42559
|
|
6 6S 3.87642 0.00000 0.00000 0.00000 9.66021
|
|
7 7PX 0.00000 -0.01776 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.01776 0.00000 0.00000
|
|
9 7PZ -0.02514 0.00000 0.00000 0.00000 -0.01851
|
|
10 8PX 0.00000 -0.63063 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.63063 0.00000 0.00000
|
|
12 8PZ 0.10288 0.00000 0.00000 0.00000 0.02769
|
|
13 9PX 0.00000 5.69289 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -5.69289 0.00000 0.00000
|
|
15 9PZ -0.91140 0.00000 0.00000 0.00000 -0.87712
|
|
16 10PX 0.00000 17.49295 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -17.49295 0.00000 0.00000
|
|
18 10PZ -6.28053 0.00000 0.00000 0.00000 1.72982
|
|
19 11PX 0.00000 0.74769 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -0.74769 0.00000 0.00000
|
|
21 11PZ -1.13246 0.00000 0.00000 0.00000 0.34833
|
|
22 12D 0 0.00787 0.00000 0.00000 0.00000 0.00492
|
|
23 12D+1 0.00000 0.01619 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.01619 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.01312 0.00000 0.00000
|
|
26 12D-2 0.00000 0.01312 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00701 0.00000 0.00000 0.00000 -0.02294
|
|
28 13D+1 0.00000 0.02612 0.00000 0.00000 0.00000
|
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29 13D-1 0.00000 0.00000 -0.02612 0.00000 0.00000
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|
294 15G-3 0.00157 -0.00421 -0.00243 0.00000 -0.00042
|
|
295 15G+4 0.00093 0.00120 -0.00070 0.00150 0.00055
|
|
296 15G-4 0.00162 0.00068 0.00120 -0.00087 0.00096
|
|
297 5 H 1S -0.03793 0.01774 -0.01024 0.00000 0.00541
|
|
298 2S 0.07882 -0.28367 0.16378 0.00000 0.05231
|
|
299 3S -2.80516 6.19687 -3.57777 0.00000 -1.52421
|
|
300 4S -2.42171 16.68287 -9.63186 0.00000 -4.38612
|
|
301 5S -0.87750 -0.68786 0.39714 0.00000 -0.42462
|
|
302 6PX 0.01594 -0.00446 0.00148 -0.00083 -0.00204
|
|
303 6PY 0.00920 -0.00148 0.00275 0.00144 -0.00118
|
|
304 6PZ 0.00017 -0.00675 0.00390 0.00000 0.00072
|
|
305 7PX -0.07162 0.00504 -0.00074 0.00747 0.01952
|
|
306 7PY -0.04135 0.00074 -0.00419 -0.01294 0.01127
|
|
307 7PZ -0.00587 0.00360 -0.00208 0.00000 -0.00075
|
|
308 8PX -0.20186 1.62896 -0.97224 -0.11546 -0.46671
|
|
309 8PY -0.11655 0.97224 -0.50632 0.19999 -0.26945
|
|
310 8PZ -0.04423 0.83701 -0.48325 0.00000 -0.16005
|
|
311 9PX -1.42731 4.42754 -3.33178 -0.20317 -1.05489
|
|
312 9PY -0.82406 3.33178 -0.58033 0.35190 -0.60904
|
|
313 9PZ 0.50890 2.13945 -1.23521 0.00000 -1.45090
|
|
314 10D 0 -0.00667 -0.00036 0.00021 0.00000 0.00120
|
|
315 10D+1 -0.00034 -0.01212 0.00776 0.00288 -0.00078
|
|
316 10D-1 -0.00020 -0.00776 0.00316 -0.00498 -0.00045
|
|
317 10D+2 0.00242 -0.00826 0.00128 0.00550 0.00171
|
|
318 10D-2 0.00419 -0.01082 0.00826 -0.00318 0.00297
|
|
319 11D 0 0.05061 -0.03662 0.02114 0.00000 0.00667
|
|
320 11D+1 -0.01022 0.13026 -0.07792 -0.01310 -0.00402
|
|
321 11D-1 -0.00590 0.07792 -0.04029 0.02268 -0.00232
|
|
322 11D+2 -0.03090 0.09203 -0.03678 -0.03840 -0.01722
|
|
323 11D-2 -0.05353 0.14304 -0.09203 0.02217 -0.02983
|
|
324 12D 0 0.05518 -0.20311 0.11726 0.00000 0.03667
|
|
325 12D+1 0.18094 0.55483 -0.34878 0.02005 -0.21767
|
|
326 12D-1 0.10447 0.34878 -0.15209 -0.03472 -0.12567
|
|
327 12D+2 -0.03224 0.08508 -0.29038 -0.11460 -0.07255
|
|
328 12D-2 -0.05585 0.38862 -0.08508 0.06617 -0.12567
|
|
329 13F 0 0.00326 -0.00087 0.00050 0.00000 -0.00013
|
|
330 13F+1 -0.00097 -0.00560 0.00082 -0.00029 0.00273
|
|
331 13F-1 -0.00056 -0.00082 0.00465 0.00051 0.00158
|
|
332 13F+2 -0.00164 0.00344 0.00096 0.00058 0.00060
|
|
333 13F-2 -0.00285 0.00302 -0.00344 -0.00033 0.00104
|
|
334 13F+3 0.00000 0.00079 0.00137 -0.00152 0.00000
|
|
335 13F-3 -0.00258 0.01022 -0.00590 0.00000 0.00007
|
|
336 14F 0 -0.02412 -0.06801 0.03927 0.00000 0.01899
|
|
337 14F+1 0.04105 0.04213 -0.00939 0.00941 -0.01214
|
|
338 14F-1 0.02370 0.00939 -0.03128 -0.01630 -0.00701
|
|
339 14F+2 0.01704 0.03569 -0.03806 -0.00270 -0.01315
|
|
340 14F-2 0.02951 0.07927 -0.03569 0.00156 -0.02278
|
|
341 14F+3 0.00000 -0.01391 -0.02410 -0.02876 0.00000
|
|
342 14F-3 -0.02071 0.01187 -0.00685 0.00000 -0.02021
|
|
343 15G 0 -0.00102 -0.00253 0.00146 0.00000 0.00101
|
|
344 15G+1 -0.00028 -0.00274 0.00121 0.00032 0.00133
|
|
345 15G-1 -0.00016 -0.00121 0.00135 -0.00055 0.00077
|
|
346 15G+2 0.00137 0.00199 -0.00024 0.00202 0.00000
|
|
347 15G-2 0.00238 0.00253 -0.00199 -0.00116 0.00000
|
|
348 15G+3 0.00000 -0.00013 -0.00022 0.00137 0.00000
|
|
349 15G-3 0.00157 0.00421 -0.00243 0.00000 -0.00042
|
|
350 15G+4 0.00093 -0.00120 -0.00070 -0.00150 0.00055
|
|
351 15G-4 -0.00162 0.00068 -0.00120 -0.00087 -0.00096
|
|
56 57 58 59 60
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.29141 1.29141 1.29670 1.29670 1.44315
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.04217 0.00000 0.04015 0.00000 0.01168
|
|
8 7PY 0.00000 -0.04217 0.00000 -0.04015 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -0.33937 0.00000 -0.44132 0.00000 -0.38377
|
|
11 8PY 0.00000 0.33937 0.00000 0.44132 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 3.26674 0.00000 5.76770 0.00000 2.89415
|
|
14 9PY 0.00000 -3.26674 0.00000 -5.76770 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 9.42474 0.00000 20.29682 0.00000 10.38745
|
|
17 10PY 0.00000 -9.42474 0.00000 -20.29682 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 1.08997 0.00000 0.88487 0.00000 0.31525
|
|
20 11PY 0.00000 -1.08997 0.00000 -0.88487 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 0.00629 0.00000 0.01176 0.00000 -0.00376
|
|
24 12D-1 0.00000 -0.00629 0.00000 -0.01176 0.00000
|
|
25 12D+2 0.00000 -0.01303 0.00000 -0.02489 0.00000
|
|
26 12D-2 0.01303 0.00000 0.02489 0.00000 0.01327
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.02937 0.00000 -0.02408 0.00000 0.05015
|
|
29 13D-1 0.00000 -0.02937 0.00000 0.02408 0.00000
|
|
30 13D+2 0.00000 -0.04641 0.00000 0.04996 0.00000
|
|
31 13D-2 0.04641 0.00000 -0.04996 0.00000 0.02736
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 -1.41252 0.00000 -1.51975 0.00000 -0.99072
|
|
34 14D-1 0.00000 1.41252 0.00000 1.51975 0.00000
|
|
35 14D+2 0.00000 2.19064 0.00000 1.59328 0.00000
|
|
36 14D-2 -2.19064 0.00000 -1.59328 0.00000 -1.13407
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 -1.98150 0.00000 -3.04628 0.00000 -0.18364
|
|
39 15D-1 0.00000 1.98150 0.00000 3.04628 0.00000
|
|
40 15D+2 0.00000 4.87799 0.00000 3.36143 0.00000
|
|
41 15D-2 -4.87799 0.00000 -3.36143 0.00000 -4.38471
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00126 0.00000 0.01523 0.00000 0.00227
|
|
44 16F-1 0.00000 -0.00126 0.00000 -0.01523 0.00000
|
|
45 16F+2 0.00000 0.01858 0.00000 0.01492 0.00000
|
|
46 16F-2 -0.01858 0.00000 -0.01492 0.00000 -0.00338
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 -0.04448 0.00000 -0.20681 0.00000 -0.10450
|
|
51 17F-1 0.00000 0.04448 0.00000 0.20681 0.00000
|
|
52 17F+2 0.00000 -0.29691 0.00000 -0.19932 0.00000
|
|
53 17F-2 0.29691 0.00000 0.19932 0.00000 0.08339
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 -0.23331 0.00000 -0.64303 0.00000 -0.92562
|
|
58 18F-1 0.00000 0.23331 0.00000 0.64303 0.00000
|
|
59 18F+2 0.00000 -1.47879 0.00000 -0.19676 0.00000
|
|
60 18F-2 1.47879 0.00000 0.19676 0.00000 0.57945
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.01101 0.00000 0.01720 0.00000 0.00421
|
|
65 19G-1 0.00000 -0.01101 0.00000 -0.01720 0.00000
|
|
66 19G+2 0.00000 -0.00609 0.00000 0.00068 0.00000
|
|
67 19G-2 0.00609 0.00000 -0.00068 0.00000 -0.00544
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.01258 0.00000 -0.01652 0.00000
|
|
71 19G-4 -0.01258 0.00000 -0.01652 0.00000 -0.01167
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.13965 0.00000 0.14554 0.00000 0.12997
|
|
74 20G-1 0.00000 -0.13965 0.00000 -0.14554 0.00000
|
|
75 20G+2 0.00000 0.05447 0.00000 -0.08395 0.00000
|
|
76 20G-2 -0.05447 0.00000 0.08395 0.00000 0.07640
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.06459 0.00000 -0.31180 0.00000
|
|
80 20G-4 -0.06459 0.00000 -0.31180 0.00000 -0.19761
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 -0.01638 0.00000 -0.00012 0.00000 -0.00187
|
|
83 21H-1 0.00000 0.01638 0.00000 0.00012 0.00000
|
|
84 21H+2 0.00000 0.01883 0.00000 0.00916 0.00000
|
|
85 21H-2 -0.01883 0.00000 -0.00916 0.00000 -0.01006
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.01491 0.00000 0.03557 0.00000
|
|
89 21H-4 0.01491 0.00000 0.03557 0.00000 0.02531
|
|
90 21H+5 -0.01851 0.00000 0.00009 0.00000 0.00227
|
|
91 21H-5 0.00000 -0.01851 0.00000 0.00009 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8PX 0.02852 0.00000 0.03272 0.00000 -0.05422
|
|
100 8PY 0.00000 -0.02852 0.00000 -0.03272 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 9PX -0.06710 0.00000 -0.07770 0.00000 0.11775
|
|
103 9PY 0.00000 0.06710 0.00000 0.07770 0.00000
|
|
104 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 10PX 0.04370 0.00000 0.04375 0.00000 -0.15306
|
|
106 10PY 0.00000 -0.04370 0.00000 -0.04375 0.00000
|
|
107 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 11PX -0.69061 0.00000 -0.75773 0.00000 1.61437
|
|
109 11PY 0.00000 0.69061 0.00000 0.75773 0.00000
|
|
110 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 12PX 0.90340 0.00000 0.80994 0.00000 -2.38680
|
|
112 12PY 0.00000 -0.90340 0.00000 -0.80994 0.00000
|
|
113 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 13PX -0.62319 0.00000 -0.68897 0.00000 0.69696
|
|
115 13PY 0.00000 0.62319 0.00000 0.68897 0.00000
|
|
116 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 14D+1 0.07996 0.00000 0.18040 0.00000 -0.20074
|
|
119 14D-1 0.00000 -0.07996 0.00000 -0.18040 0.00000
|
|
120 14D+2 0.00000 0.09651 0.00000 -0.13735 0.00000
|
|
121 14D-2 -0.09651 0.00000 0.13735 0.00000 -0.02218
|
|
122 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 15D+1 0.05158 0.00000 0.07858 0.00000 0.52431
|
|
124 15D-1 0.00000 -0.05158 0.00000 -0.07858 0.00000
|
|
125 15D+2 0.00000 -0.44719 0.00000 0.25549 0.00000
|
|
126 15D-2 0.44719 0.00000 -0.25549 0.00000 0.22275
|
|
127 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 16D+1 0.02987 0.00000 0.03295 0.00000 0.03442
|
|
129 16D-1 0.00000 -0.02987 0.00000 -0.03295 0.00000
|
|
130 16D+2 0.00000 -0.02156 0.00000 0.00650 0.00000
|
|
131 16D-2 0.02156 0.00000 -0.00650 0.00000 0.00874
|
|
132 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 17D+1 0.01251 0.00000 0.01791 0.00000 0.07405
|
|
134 17D-1 0.00000 -0.01251 0.00000 -0.01791 0.00000
|
|
135 17D+2 0.00000 -0.06245 0.00000 0.03451 0.00000
|
|
136 17D-2 0.06245 0.00000 -0.03451 0.00000 0.03030
|
|
137 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 18F+1 -0.22761 0.00000 -0.56724 0.00000 -0.04208
|
|
139 18F-1 0.00000 0.22761 0.00000 0.56724 0.00000
|
|
140 18F+2 0.00000 0.94192 0.00000 -0.62634 0.00000
|
|
141 18F-2 -0.94192 0.00000 0.62634 0.00000 0.05781
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 19F+1 0.11289 0.00000 0.22450 0.00000 0.05380
|
|
146 19F-1 0.00000 -0.11289 0.00000 -0.22450 0.00000
|
|
147 19F+2 0.00000 -0.32682 0.00000 0.20559 0.00000
|
|
148 19F-2 0.32682 0.00000 -0.20559 0.00000 -0.02079
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20F+1 -0.03408 0.00000 -0.07014 0.00000 -0.01433
|
|
153 20F-1 0.00000 0.03408 0.00000 0.07014 0.00000
|
|
154 20F+2 0.00000 0.11054 0.00000 -0.07026 0.00000
|
|
155 20F-2 -0.11054 0.00000 0.07026 0.00000 0.00918
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 21G+1 -0.00477 0.00000 -0.00736 0.00000 -0.03932
|
|
160 21G-1 0.00000 0.00477 0.00000 0.00736 0.00000
|
|
161 21G+2 0.00000 0.01676 0.00000 -0.00204 0.00000
|
|
162 21G-2 -0.01676 0.00000 0.00204 0.00000 0.02214
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 21G+4 0.00000 0.00120 0.00000 0.00467 0.00000
|
|
166 21G-4 0.00120 0.00000 0.00467 0.00000 0.00418
|
|
167 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 22G+1 -0.00013 0.00000 -0.00031 0.00000 0.00940
|
|
169 22G-1 0.00000 0.00013 0.00000 0.00031 0.00000
|
|
170 22G+2 0.00000 -0.00290 0.00000 0.00171 0.00000
|
|
171 22G-2 0.00290 0.00000 -0.00171 0.00000 -0.00469
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 22G+4 0.00000 -0.00030 0.00000 -0.00091 0.00000
|
|
175 22G-4 -0.00030 0.00000 -0.00091 0.00000 -0.00077
|
|
176 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 23H+1 -0.00030 0.00000 -0.00249 0.00000 0.00241
|
|
178 23H-1 0.00000 0.00030 0.00000 0.00249 0.00000
|
|
179 23H+2 0.00000 -0.00051 0.00000 -0.00193 0.00000
|
|
180 23H-2 0.00051 0.00000 0.00193 0.00000 0.00235
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 23H+4 0.00000 -0.00042 0.00000 -0.00035 0.00000
|
|
184 23H-4 -0.00042 0.00000 -0.00035 0.00000 -0.00026
|
|
185 23H+5 0.00006 0.00000 -0.00024 0.00000 0.00007
|
|
186 23H-5 0.00000 0.00006 0.00000 -0.00024 0.00000
|
|
187 3 H 1S 0.00000 0.01606 0.00000 0.03655 0.00000
|
|
188 2S 0.00000 -0.25304 0.00000 -0.34567 0.00000
|
|
189 3S 0.00000 6.06726 0.00000 6.05269 0.00000
|
|
190 4S 0.00000 10.68296 0.00000 22.29170 0.00000
|
|
191 5S 0.00000 0.18040 0.00000 -0.92139 0.00000
|
|
192 6PX 0.01304 0.00000 0.00582 0.00000 0.01151
|
|
193 6PY 0.00000 0.00962 0.00000 0.01277 0.00000
|
|
194 6PZ 0.00000 -0.00487 0.00000 -0.00169 0.00000
|
|
195 7PX -0.07796 0.00000 -0.00720 0.00000 -0.04117
|
|
196 7PY 0.00000 -0.01687 0.00000 -0.02962 0.00000
|
|
197 7PZ 0.00000 0.02753 0.00000 -0.01005 0.00000
|
|
198 8PX 0.44320 0.00000 -0.17335 0.00000 0.06661
|
|
199 8PY 0.00000 -1.72663 0.00000 -1.69123 0.00000
|
|
200 8PZ 0.00000 0.29234 0.00000 0.76843 0.00000
|
|
201 9PX 1.09555 0.00000 -1.83335 0.00000 0.48680
|
|
202 9PY 0.00000 -3.18008 0.00000 -8.01317 0.00000
|
|
203 9PZ 0.00000 0.82290 0.00000 2.97428 0.00000
|
|
204 10D 0 0.00000 0.00913 0.00000 0.00198 0.00000
|
|
205 10D+1 0.00015 0.00000 -0.00256 0.00000 0.00782
|
|
206 10D-1 0.00000 0.00549 0.00000 0.01179 0.00000
|
|
207 10D+2 0.00000 0.01963 0.00000 0.01637 0.00000
|
|
208 10D-2 -0.00335 0.00000 -0.01155 0.00000 -0.00889
|
|
209 11D 0 0.00000 -0.09915 0.00000 -0.04794 0.00000
|
|
210 11D+1 0.00249 0.00000 0.00365 0.00000 -0.03686
|
|
211 11D-1 0.00000 -0.07961 0.00000 -0.12513 0.00000
|
|
212 11D+2 0.00000 -0.19557 0.00000 -0.17600 0.00000
|
|
213 11D-2 0.01187 0.00000 0.07190 0.00000 0.06036
|
|
214 12D 0 0.00000 -0.20430 0.00000 -0.28339 0.00000
|
|
215 12D+1 0.01666 0.00000 -0.23671 0.00000 -0.02263
|
|
216 12D-1 0.00000 0.02944 0.00000 -0.61155 0.00000
|
|
217 12D+2 0.00000 -0.25407 0.00000 -0.61427 0.00000
|
|
218 12D-2 -0.48376 0.00000 0.37898 0.00000 0.02345
|
|
219 13F 0 0.00000 -0.00090 0.00000 -0.00145 0.00000
|
|
220 13F+1 -0.00022 0.00000 -0.00098 0.00000 0.00069
|
|
221 13F-1 0.00000 0.00493 0.00000 0.00342 0.00000
|
|
222 13F+2 0.00000 -0.00912 0.00000 -0.00491 0.00000
|
|
223 13F-2 -0.00368 0.00000 -0.00228 0.00000 -0.00487
|
|
224 13F+3 0.00112 0.00000 -0.00325 0.00000 -0.00053
|
|
225 13F-3 0.00000 0.00633 0.00000 0.00693 0.00000
|
|
226 14F 0 0.00000 -0.01642 0.00000 -0.05552 0.00000
|
|
227 14F+1 -0.00771 0.00000 0.01204 0.00000 0.00337
|
|
228 14F-1 0.00000 0.04125 0.00000 0.00729 0.00000
|
|
229 14F+2 0.00000 0.02740 0.00000 -0.07575 0.00000
|
|
230 14F-2 0.00698 0.00000 0.05902 0.00000 0.05088
|
|
231 14F+3 -0.05172 0.00000 0.10025 0.00000 0.05195
|
|
232 14F-3 0.00000 0.04285 0.00000 0.06714 0.00000
|
|
233 15G 0 0.00000 0.00153 0.00000 -0.00019 0.00000
|
|
234 15G+1 -0.00013 0.00000 0.00030 0.00000 -0.00016
|
|
235 15G-1 0.00000 0.00102 0.00000 0.00399 0.00000
|
|
236 15G+2 0.00000 0.00258 0.00000 0.00044 0.00000
|
|
237 15G-2 -0.00013 0.00000 0.00031 0.00000 -0.00148
|
|
238 15G+3 -0.00058 0.00000 0.00405 0.00000 0.00201
|
|
239 15G-3 0.00000 -0.00126 0.00000 0.00484 0.00000
|
|
240 15G+4 0.00000 0.00215 0.00000 0.00440 0.00000
|
|
241 15G-4 0.00288 0.00000 -0.00525 0.00000 -0.00406
|
|
242 4 H 1S -0.01391 -0.00803 -0.03166 -0.01828 -0.00993
|
|
243 2S 0.21914 0.12652 0.29936 0.17283 0.11278
|
|
244 3S -5.25440 -3.03363 -5.24179 -3.02635 -3.88470
|
|
245 4S -9.25171 -5.34148 -19.30518 -11.14585 -9.18277
|
|
246 5S -0.15623 -0.09020 0.79794 0.46069 0.42749
|
|
247 6PX -0.00396 -0.00981 -0.00812 -0.00805 -0.00112
|
|
248 6PY 0.00981 -0.00737 0.00805 -0.00117 0.00729
|
|
249 6PZ 0.00422 0.00243 0.00146 0.00084 -0.00231
|
|
250 7PX -0.00684 0.04106 0.02042 0.01595 0.00467
|
|
251 7PY -0.04106 0.05425 -0.01595 -0.00200 -0.02646
|
|
252 7PZ -0.02385 -0.01377 0.00870 0.00502 0.01592
|
|
253 8PX 1.40577 0.55574 1.22508 0.80738 0.93104
|
|
254 8PY -0.55574 -0.76406 -0.80738 -0.29280 -0.49908
|
|
255 8PZ -0.25317 -0.14617 -0.66548 -0.38422 -0.47689
|
|
256 9PX 2.65895 0.90263 5.55154 4.26367 1.97031
|
|
257 9PY -0.90263 -1.61668 -4.26367 -0.62828 -0.85651
|
|
258 9PZ -0.71265 -0.41145 -2.57581 -1.48714 -2.18179
|
|
259 10D 0 -0.00790 -0.00456 -0.00171 -0.00099 -0.00704
|
|
260 10D+1 -0.00408 -0.00244 -0.00948 -0.00400 0.00132
|
|
261 10D-1 0.00244 0.00126 0.00400 0.00487 0.00375
|
|
262 10D+2 0.00705 0.00742 0.00209 0.01275 0.00087
|
|
263 10D-2 -0.01556 -0.00705 -0.01516 -0.00209 -0.01040
|
|
264 11D 0 0.08587 0.04958 0.04151 0.02397 0.06436
|
|
265 11D+1 0.06033 0.03340 0.09476 0.05260 0.02817
|
|
266 11D-1 -0.03340 -0.02177 -0.05260 -0.03402 -0.03754
|
|
267 11D+2 -0.07955 -0.05779 -0.04508 -0.09792 -0.02887
|
|
268 11D-2 0.14964 0.07955 0.14997 0.04508 0.11035
|
|
269 12D 0 0.17693 0.10215 0.24542 0.14169 -0.08489
|
|
270 12D+1 -0.01791 -0.01996 0.39949 0.36731 0.32776
|
|
271 12D-1 0.01996 -0.00513 -0.36731 0.02464 -0.20230
|
|
272 12D+2 -0.31949 0.29930 -0.10188 -0.43780 -0.01771
|
|
273 12D-2 0.06961 0.31949 0.55544 0.10188 0.05413
|
|
274 13F 0 0.00078 0.00045 0.00126 0.00073 0.00228
|
|
275 13F+1 -0.00375 -0.00204 -0.00281 -0.00106 -0.00431
|
|
276 13F-1 0.00204 0.00139 0.00106 0.00159 0.00288
|
|
277 13F+2 -0.00554 0.00048 -0.00311 0.00048 -0.00369
|
|
278 13F-2 0.00592 0.00554 0.00311 0.00311 0.00153
|
|
279 13F+3 -0.00056 0.00097 0.00162 -0.00281 0.00026
|
|
280 13F-3 -0.00548 -0.00316 -0.00601 -0.00347 -0.00547
|
|
281 14F 0 0.01422 0.00821 0.04808 0.02776 0.01680
|
|
282 14F+1 -0.03287 -0.01452 -0.00246 -0.00837 0.02068
|
|
283 14F-1 0.01452 0.01610 0.00837 -0.00721 -0.00999
|
|
284 14F+2 0.01489 0.00161 -0.00724 -0.06320 0.00989
|
|
285 14F-2 -0.01881 -0.01489 0.07157 0.00724 0.03374
|
|
286 14F+3 0.02586 -0.04479 -0.05012 0.08682 -0.02598
|
|
287 14F-3 -0.03711 -0.02143 -0.05814 -0.03357 -0.00059
|
|
288 15G 0 -0.00133 -0.00077 0.00016 0.00009 0.00076
|
|
289 15G+1 -0.00080 -0.00039 -0.00291 -0.00186 -0.00104
|
|
290 15G-1 0.00039 0.00035 0.00186 0.00077 0.00050
|
|
291 15G+2 0.00106 0.00074 0.00032 -0.00012 -0.00102
|
|
292 15G-2 -0.00197 -0.00106 -0.00025 -0.00032 0.00028
|
|
293 15G+3 0.00029 -0.00050 -0.00203 0.00351 -0.00101
|
|
294 15G-3 0.00109 0.00063 -0.00420 -0.00242 -0.00082
|
|
295 15G+4 -0.00032 0.00270 0.00417 -0.00284 0.00175
|
|
296 15G-4 0.00233 -0.00032 0.00199 0.00417 -0.00102
|
|
297 5 H 1S 0.01391 -0.00803 0.03166 -0.01828 0.00993
|
|
298 2S -0.21914 0.12652 -0.29936 0.17283 -0.11278
|
|
299 3S 5.25440 -3.03363 5.24179 -3.02635 3.88470
|
|
300 4S 9.25171 -5.34148 19.30518 -11.14585 9.18277
|
|
301 5S 0.15623 -0.09020 -0.79794 0.46069 -0.42749
|
|
302 6PX -0.00396 0.00981 -0.00812 0.00805 -0.00112
|
|
303 6PY -0.00981 -0.00737 -0.00805 -0.00117 -0.00729
|
|
304 6PZ -0.00422 0.00243 -0.00146 0.00084 0.00231
|
|
305 7PX -0.00684 -0.04106 0.02042 -0.01595 0.00467
|
|
306 7PY 0.04106 0.05425 0.01595 -0.00200 0.02646
|
|
307 7PZ 0.02385 -0.01377 -0.00870 0.00502 -0.01592
|
|
308 8PX 1.40577 -0.55574 1.22508 -0.80738 0.93104
|
|
309 8PY 0.55574 -0.76406 0.80738 -0.29280 0.49908
|
|
310 8PZ 0.25317 -0.14617 0.66548 -0.38422 0.47689
|
|
311 9PX 2.65895 -0.90263 5.55154 -4.26367 1.97031
|
|
312 9PY 0.90263 -1.61668 4.26367 -0.62828 0.85651
|
|
313 9PZ 0.71265 -0.41145 2.57581 -1.48714 2.18179
|
|
314 10D 0 0.00790 -0.00456 0.00171 -0.00099 0.00704
|
|
315 10D+1 -0.00408 0.00244 -0.00948 0.00400 0.00132
|
|
316 10D-1 -0.00244 0.00126 -0.00400 0.00487 -0.00375
|
|
317 10D+2 -0.00705 0.00742 -0.00209 0.01275 -0.00087
|
|
318 10D-2 -0.01556 0.00705 -0.01516 0.00209 -0.01040
|
|
319 11D 0 -0.08587 0.04958 -0.04151 0.02397 -0.06436
|
|
320 11D+1 0.06033 -0.03340 0.09476 -0.05260 0.02817
|
|
321 11D-1 0.03340 -0.02177 0.05260 -0.03402 0.03754
|
|
322 11D+2 0.07955 -0.05779 0.04508 -0.09792 0.02887
|
|
323 11D-2 0.14964 -0.07955 0.14997 -0.04508 0.11035
|
|
324 12D 0 -0.17693 0.10215 -0.24542 0.14169 0.08489
|
|
325 12D+1 -0.01791 0.01996 0.39949 -0.36731 0.32776
|
|
326 12D-1 -0.01996 -0.00513 0.36731 0.02464 0.20230
|
|
327 12D+2 0.31949 0.29930 0.10188 -0.43780 0.01771
|
|
328 12D-2 0.06961 -0.31949 0.55544 -0.10188 0.05413
|
|
329 13F 0 -0.00078 0.00045 -0.00126 0.00073 -0.00228
|
|
330 13F+1 -0.00375 0.00204 -0.00281 0.00106 -0.00431
|
|
331 13F-1 -0.00204 0.00139 -0.00106 0.00159 -0.00288
|
|
332 13F+2 0.00554 0.00048 0.00311 0.00048 0.00369
|
|
333 13F-2 0.00592 -0.00554 0.00311 -0.00311 0.00153
|
|
334 13F+3 -0.00056 -0.00097 0.00162 0.00281 0.00026
|
|
335 13F-3 0.00548 -0.00316 0.00601 -0.00347 0.00547
|
|
336 14F 0 -0.01422 0.00821 -0.04808 0.02776 -0.01680
|
|
337 14F+1 -0.03287 0.01452 -0.00246 0.00837 0.02068
|
|
338 14F-1 -0.01452 0.01610 -0.00837 -0.00721 0.00999
|
|
339 14F+2 -0.01489 0.00161 0.00724 -0.06320 -0.00989
|
|
340 14F-2 -0.01881 0.01489 0.07157 -0.00724 0.03374
|
|
341 14F+3 0.02586 0.04479 -0.05012 -0.08682 -0.02598
|
|
342 14F-3 0.03711 -0.02143 0.05814 -0.03357 0.00059
|
|
343 15G 0 0.00133 -0.00077 -0.00016 0.00009 -0.00076
|
|
344 15G+1 -0.00080 0.00039 -0.00291 0.00186 -0.00104
|
|
345 15G-1 -0.00039 0.00035 -0.00186 0.00077 -0.00050
|
|
346 15G+2 -0.00106 0.00074 -0.00032 -0.00012 0.00102
|
|
347 15G-2 -0.00197 0.00106 -0.00025 0.00032 0.00028
|
|
348 15G+3 0.00029 0.00050 -0.00203 -0.00351 -0.00101
|
|
349 15G-3 -0.00109 0.00063 0.00420 -0.00242 0.00082
|
|
350 15G+4 0.00032 0.00270 -0.00417 -0.00284 -0.00175
|
|
351 15G-4 0.00233 0.00032 0.00199 -0.00417 -0.00102
|
|
61 62 63 64 65
|
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.44315 1.46416 1.46780 1.50754 1.50754
|
|
1 1 C 1S 0.00000 0.00000 -0.02460 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.06985 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.09569 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.01472 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -1.74841 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 2.93761 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.01675
|
|
8 7PY -0.01168 0.00000 0.00000 -0.01675 0.00000
|
|
9 7PZ 0.00000 0.00000 0.02503 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.03033
|
|
11 8PY 0.38377 0.00000 0.00000 0.03033 0.00000
|
|
12 8PZ 0.00000 0.00000 0.10884 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.68420
|
|
14 9PY -2.89415 0.00000 0.00000 -0.68420 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.46686 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 3.03946
|
|
17 10PY -10.38745 0.00000 0.00000 3.03946 0.00000
|
|
18 10PZ 0.00000 0.00000 3.33954 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.66657
|
|
20 11PY -0.31525 0.00000 0.00000 0.66657 0.00000
|
|
21 11PZ 0.00000 0.00000 1.04480 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.00228 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01261
|
|
24 12D-1 0.00376 0.00000 0.00000 -0.01261 0.00000
|
|
25 12D+2 -0.01327 0.00000 0.00000 0.00863 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00863
|
|
27 13D 0 0.00000 0.00000 -0.04536 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.07892
|
|
29 13D-1 -0.05015 0.00000 0.00000 0.07892 0.00000
|
|
30 13D+2 -0.02736 0.00000 0.00000 -0.00957 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.00957
|
|
32 14D 0 0.00000 0.00000 0.11223 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -2.12846
|
|
34 14D-1 0.99072 0.00000 0.00000 -2.12846 0.00000
|
|
35 14D+2 1.13407 0.00000 0.00000 0.59712 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.59712
|
|
37 15D 0 0.00000 0.00000 2.58597 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.97236
|
|
39 15D-1 0.18364 0.00000 0.00000 0.97236 0.00000
|
|
40 15D+2 4.38471 0.00000 0.00000 -0.95786 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.95786
|
|
42 16F 0 0.00000 0.00000 0.01205 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.02097
|
|
44 16F-1 -0.00227 0.00000 0.00000 -0.02097 0.00000
|
|
45 16F+2 0.00338 0.00000 0.00000 -0.02365 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 -0.02365
|
|
47 16F+3 0.00000 -0.05900 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00466 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 -0.10059 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.28139
|
|
51 17F-1 0.10450 0.00000 0.00000 0.28139 0.00000
|
|
52 17F+2 -0.08339 0.00000 0.00000 0.25902 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.25902
|
|
54 17F+3 0.00000 0.70035 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.03373 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.77527 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 2.32012
|
|
58 18F-1 0.92562 0.00000 0.00000 2.32012 0.00000
|
|
59 18F+2 -0.57945 0.00000 0.00000 1.35328 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 1.35328
|
|
61 18F+3 0.00000 3.79399 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.33402 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 -0.00767 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.02311
|
|
65 19G-1 -0.00421 0.00000 0.00000 -0.02311 0.00000
|
|
66 19G+2 0.00544 0.00000 0.00000 -0.00629 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 -0.00629
|
|
68 19G+3 0.00000 0.01602 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.00487 0.00000 0.00000
|
|
70 19G+4 -0.01167 0.00000 0.00000 0.01105 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.01105
|
|
72 20G 0 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.24959
|
|
74 20G-1 -0.12997 0.00000 0.00000 0.24959 0.00000
|
|
75 20G+2 -0.07640 0.00000 0.00000 -0.36519 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.36519
|
|
77 20G+3 0.00000 -0.65786 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.02740 0.00000 0.00000
|
|
79 20G+4 -0.19761 0.00000 0.00000 -0.17945 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.17945
|
|
81 21H 0 0.00000 0.00000 0.00419 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 -0.04827
|
|
83 21H-1 0.00187 0.00000 0.00000 -0.04827 0.00000
|
|
84 21H+2 0.01006 0.00000 0.00000 -0.00158 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 -0.00158
|
|
86 21H+3 0.00000 0.00810 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.00802 0.00000 0.00000
|
|
88 21H+4 0.02531 0.00000 0.00000 -0.02539 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.02539
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.03076
|
|
91 21H-5 0.00227 0.00000 0.00000 -0.03076 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 -0.00835 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.02199 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 -0.02141 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.13620 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 -0.03202 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 -1.23504 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 -3.71342 0.00000 0.00000
|
|
99 8PX 0.00000 0.00000 0.00000 0.00000 0.00418
|
|
100 8PY 0.05422 0.00000 0.00000 0.00418 0.00000
|
|
101 8PZ 0.00000 0.00000 0.05020 0.00000 0.00000
|
|
102 9PX 0.00000 0.00000 0.00000 0.00000 -0.01494
|
|
103 9PY -0.11775 0.00000 0.00000 -0.01494 0.00000
|
|
104 9PZ 0.00000 0.00000 -0.12169 0.00000 0.00000
|
|
105 10PX 0.00000 0.00000 0.00000 0.00000 -0.03817
|
|
106 10PY 0.15306 0.00000 0.00000 -0.03817 0.00000
|
|
107 10PZ 0.00000 0.00000 0.05547 0.00000 0.00000
|
|
108 11PX 0.00000 0.00000 0.00000 0.00000 0.23227
|
|
109 11PY -1.61437 0.00000 0.00000 0.23227 0.00000
|
|
110 11PZ 0.00000 0.00000 -1.28395 0.00000 0.00000
|
|
111 12PX 0.00000 0.00000 0.00000 0.00000 -1.60217
|
|
112 12PY 2.38680 0.00000 0.00000 -1.60217 0.00000
|
|
113 12PZ 0.00000 0.00000 4.34809 0.00000 0.00000
|
|
114 13PX 0.00000 0.00000 0.00000 0.00000 -0.60965
|
|
115 13PY -0.69696 0.00000 0.00000 -0.60965 0.00000
|
|
116 13PZ 0.00000 0.00000 -0.29302 0.00000 0.00000
|
|
117 14D 0 0.00000 0.00000 0.03266 0.00000 0.00000
|
|
118 14D+1 0.00000 0.00000 0.00000 0.00000 2.08921
|
|
119 14D-1 0.20074 0.00000 0.00000 2.08921 0.00000
|
|
120 14D+2 0.02218 0.00000 0.00000 -0.25299 0.00000
|
|
121 14D-2 0.00000 0.00000 0.00000 0.00000 -0.25299
|
|
122 15D 0 0.00000 0.00000 -1.02278 0.00000 0.00000
|
|
123 15D+1 0.00000 0.00000 0.00000 0.00000 -0.38053
|
|
124 15D-1 -0.52431 0.00000 0.00000 -0.38053 0.00000
|
|
125 15D+2 -0.22275 0.00000 0.00000 0.11695 0.00000
|
|
126 15D-2 0.00000 0.00000 0.00000 0.00000 0.11695
|
|
127 16D 0 0.00000 0.00000 0.02270 0.00000 0.00000
|
|
128 16D+1 0.00000 0.00000 0.00000 0.00000 -0.01851
|
|
129 16D-1 -0.03442 0.00000 0.00000 -0.01851 0.00000
|
|
130 16D+2 -0.00874 0.00000 0.00000 -0.00830 0.00000
|
|
131 16D-2 0.00000 0.00000 0.00000 0.00000 -0.00830
|
|
132 17D 0 0.00000 0.00000 -0.11232 0.00000 0.00000
|
|
133 17D+1 0.00000 0.00000 0.00000 0.00000 -0.03922
|
|
134 17D-1 -0.07405 0.00000 0.00000 -0.03922 0.00000
|
|
135 17D+2 -0.03030 0.00000 0.00000 0.01205 0.00000
|
|
136 17D-2 0.00000 0.00000 0.00000 0.00000 0.01205
|
|
137 18F 0 0.00000 0.00000 0.18090 0.00000 0.00000
|
|
138 18F+1 0.00000 0.00000 0.00000 0.00000 -0.47498
|
|
139 18F-1 0.04208 0.00000 0.00000 -0.47498 0.00000
|
|
140 18F+2 -0.05781 0.00000 0.00000 0.54630 0.00000
|
|
141 18F-2 0.00000 0.00000 0.00000 0.00000 0.54630
|
|
142 18F+3 0.00000 -0.32787 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 -0.04865 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
145 19F+1 0.00000 0.00000 0.00000 0.00000 -0.12725
|
|
146 19F-1 -0.05380 0.00000 0.00000 -0.12725 0.00000
|
|
147 19F+2 0.02079 0.00000 0.00000 -0.15509 0.00000
|
|
148 19F-2 0.00000 0.00000 0.00000 0.00000 -0.15509
|
|
149 19F+3 0.00000 0.11323 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.01543 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 0.01784 0.00000 0.00000
|
|
152 20F+1 0.00000 0.00000 0.00000 0.00000 0.05431
|
|
153 20F-1 0.01433 0.00000 0.00000 0.05431 0.00000
|
|
154 20F+2 -0.00918 0.00000 0.00000 0.04714 0.00000
|
|
155 20F-2 0.00000 0.00000 0.00000 0.00000 0.04714
|
|
156 20F+3 0.00000 -0.03229 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 -0.00460 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 0.06142 0.00000 0.00000
|
|
159 21G+1 0.00000 0.00000 0.00000 0.00000 0.25896
|
|
160 21G-1 0.03932 0.00000 0.00000 0.25896 0.00000
|
|
161 21G+2 -0.02214 0.00000 0.00000 0.00459 0.00000
|
|
162 21G-2 0.00000 0.00000 0.00000 0.00000 0.00459
|
|
163 21G+3 0.00000 0.01091 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00174 0.00000 0.00000
|
|
165 21G+4 0.00418 0.00000 0.00000 -0.00004 0.00000
|
|
166 21G-4 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
167 22G 0 0.00000 0.00000 -0.02054 0.00000 0.00000
|
|
168 22G+1 0.00000 0.00000 0.00000 0.00000 -0.03732
|
|
169 22G-1 -0.00940 0.00000 0.00000 -0.03732 0.00000
|
|
170 22G+2 0.00469 0.00000 0.00000 0.00017 0.00000
|
|
171 22G-2 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
172 22G+3 0.00000 -0.00443 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 -0.00088 0.00000 0.00000
|
|
174 22G+4 -0.00077 0.00000 0.00000 0.00030 0.00000
|
|
175 22G-4 0.00000 0.00000 0.00000 0.00000 -0.00030
|
|
176 23H 0 0.00000 0.00000 -0.00554 0.00000 0.00000
|
|
177 23H+1 0.00000 0.00000 0.00000 0.00000 -0.02173
|
|
178 23H-1 -0.00241 0.00000 0.00000 -0.02173 0.00000
|
|
179 23H+2 -0.00235 0.00000 0.00000 -0.00057 0.00000
|
|
180 23H-2 0.00000 0.00000 0.00000 0.00000 -0.00057
|
|
181 23H+3 0.00000 -0.00628 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 -0.00184 0.00000 0.00000
|
|
183 23H+4 -0.00026 0.00000 0.00000 0.00026 0.00000
|
|
184 23H-4 0.00000 0.00000 0.00000 0.00000 -0.00026
|
|
185 23H+5 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
186 23H-5 0.00007 0.00000 0.00000 -0.00025 0.00000
|
|
187 3 H 1S 0.01147 0.00000 0.00209 -0.00071 0.00000
|
|
188 2S -0.13022 0.00000 -0.03255 0.00033 0.00000
|
|
189 3S 4.48567 0.00000 0.43296 -0.44415 0.00000
|
|
190 4S 10.60336 0.00000 0.69146 -2.97967 0.00000
|
|
191 5S -0.49362 0.00000 -0.06710 -0.02408 0.00000
|
|
192 6PX 0.00000 0.01176 0.00000 0.00000 0.01465
|
|
193 6PY 0.00533 0.00000 -0.00056 0.00082 0.00000
|
|
194 6PZ 0.00267 0.00000 0.00703 0.00003 0.00000
|
|
195 7PX 0.00000 -0.13692 0.00000 0.00000 -0.06912
|
|
196 7PY -0.01994 0.00000 0.00321 -0.02702 0.00000
|
|
197 7PZ -0.01838 0.00000 -0.03918 -0.08806 0.00000
|
|
198 8PX 0.00000 1.36204 0.00000 0.00000 0.36573
|
|
199 8PY -1.21919 0.00000 -0.09670 0.50812 0.00000
|
|
200 8PZ 0.55066 0.00000 0.27795 1.08175 0.00000
|
|
201 9PX 0.00000 2.36359 0.00000 0.00000 0.38258
|
|
202 9PY -2.46482 0.00000 -0.13202 1.28098 0.00000
|
|
203 9PZ 2.51931 0.00000 0.15695 1.14243 0.00000
|
|
204 10D 0 0.00813 0.00000 -0.00594 -0.01811 0.00000
|
|
205 10D+1 0.00000 -0.00220 0.00000 0.00000 0.00544
|
|
206 10D-1 0.00085 0.00000 -0.00125 0.02237 0.00000
|
|
207 10D+2 0.01090 0.00000 0.00470 -0.00322 0.00000
|
|
208 10D-2 0.00000 0.01637 0.00000 0.00000 -0.00711
|
|
209 11D 0 -0.07431 0.00000 0.02291 0.13364 0.00000
|
|
210 11D+1 0.00000 0.00887 0.00000 0.00000 -0.02978
|
|
211 11D-1 -0.04984 0.00000 -0.00407 -0.14704 0.00000
|
|
212 11D+2 -0.12702 0.00000 -0.02838 0.03616 0.00000
|
|
213 11D-2 0.00000 -0.13518 0.00000 0.00000 0.03928
|
|
214 12D 0 0.09803 0.00000 -0.00031 0.64277 0.00000
|
|
215 12D+1 0.00000 0.53791 0.00000 0.00000 0.10760
|
|
216 12D-1 -0.44456 0.00000 -0.16848 -1.13009 0.00000
|
|
217 12D+2 -0.06436 0.00000 0.03722 0.53275 0.00000
|
|
218 12D-2 0.00000 -1.37888 0.00000 0.00000 -0.21789
|
|
219 13F 0 -0.00263 0.00000 0.00030 0.00662 0.00000
|
|
220 13F+1 0.00000 -0.00543 0.00000 0.00000 0.00635
|
|
221 13F-1 0.00597 0.00000 0.00233 0.00102 0.00000
|
|
222 13F+2 -0.00366 0.00000 -0.00268 0.00528 0.00000
|
|
223 13F-2 0.00000 0.00688 0.00000 0.00000 0.00213
|
|
224 13F+3 0.00000 0.00140 0.00000 0.00000 -0.00280
|
|
225 13F-3 0.00632 0.00000 -0.00128 0.00649 0.00000
|
|
226 14F 0 -0.01940 0.00000 -0.01397 -0.09719 0.00000
|
|
227 14F+1 0.00000 -0.02824 0.00000 0.00000 -0.02480
|
|
228 14F-1 -0.02645 0.00000 -0.01777 -0.23620 0.00000
|
|
229 14F+2 -0.02803 0.00000 -0.00528 -0.17435 0.00000
|
|
230 14F-2 0.00000 -0.11544 0.00000 0.00000 0.00523
|
|
231 14F+3 0.00000 -0.23570 0.00000 0.00000 0.02368
|
|
232 14F-3 0.00068 0.00000 0.01428 -0.08486 0.00000
|
|
233 15G 0 -0.00088 0.00000 -0.00014 -0.01107 0.00000
|
|
234 15G+1 0.00000 -0.00386 0.00000 0.00000 0.00129
|
|
235 15G-1 0.00133 0.00000 0.00189 -0.00123 0.00000
|
|
236 15G+2 -0.00086 0.00000 -0.00009 -0.01358 0.00000
|
|
237 15G-2 0.00000 0.00562 0.00000 0.00000 -0.00214
|
|
238 15G+3 0.00000 -0.00541 0.00000 0.00000 0.00205
|
|
239 15G-3 0.00095 0.00000 0.00125 0.00775 0.00000
|
|
240 15G+4 -0.00001 0.00000 -0.00019 -0.00044 0.00000
|
|
241 15G-4 0.00000 0.01435 0.00000 0.00000 -0.00020
|
|
242 4 H 1S -0.00573 0.00000 0.00209 0.00035 -0.00061
|
|
243 2S 0.06511 0.00000 -0.03255 -0.00017 0.00029
|
|
244 3S -2.24283 0.00000 0.43296 0.22207 -0.38464
|
|
245 4S -5.30168 0.00000 0.69146 1.48983 -2.58047
|
|
246 5S 0.24681 0.00000 -0.06710 0.01204 -0.02086
|
|
247 6PX -0.00729 -0.00588 -0.00048 0.00599 0.00427
|
|
248 6PY -0.00730 -0.01019 0.00028 0.01119 0.00599
|
|
249 6PZ -0.00133 0.00000 0.00703 -0.00002 0.00003
|
|
250 7PX 0.02646 0.06846 0.00278 -0.01823 -0.03754
|
|
251 7PY 0.02589 0.11858 -0.00160 -0.05860 -0.01823
|
|
252 7PZ 0.00919 0.00000 -0.03918 0.04403 -0.07627
|
|
253 8PX 0.49908 -0.68102 -0.08375 -0.06166 0.47252
|
|
254 8PY -0.35476 -1.17956 0.04835 0.40133 -0.06166
|
|
255 8PZ -0.27533 0.00000 0.27795 -0.54087 0.93682
|
|
256 9PX 0.85651 -1.18179 -0.11433 -0.38902 1.05638
|
|
257 9PY -0.98130 -2.04692 0.06601 0.60718 -0.38902
|
|
258 9PZ -1.25965 0.00000 0.15695 -0.57121 0.98937
|
|
259 10D 0 -0.00407 0.00000 -0.00594 0.00905 -0.01568
|
|
260 10D+1 -0.00375 0.00110 -0.00108 -0.00733 0.01814
|
|
261 10D-1 -0.00565 0.00190 0.00063 0.00967 -0.00733
|
|
262 10D+2 0.00939 -0.01417 -0.00235 -0.00613 -0.00168
|
|
263 10D-2 -0.00087 -0.00818 0.00407 -0.00168 -0.00419
|
|
264 11D 0 0.03716 0.00000 0.02291 -0.06682 0.11574
|
|
265 11D+1 0.03754 -0.00443 -0.00353 0.05078 -0.11773
|
|
266 11D-1 0.01518 -0.00768 0.00204 -0.05910 0.05078
|
|
267 11D+2 -0.07702 0.11707 0.01419 0.03850 0.00135
|
|
268 11D-2 0.02887 0.06759 -0.02458 0.00135 0.03694
|
|
269 12D 0 -0.04901 0.00000 -0.00031 -0.32138 0.55665
|
|
270 12D+1 0.20230 -0.26895 -0.14591 0.53594 -0.82067
|
|
271 12D-1 -0.09417 -0.46584 0.08424 -0.20182 0.53594
|
|
272 12D+2 -0.03368 1.19414 -0.01861 -0.03023 -0.32504
|
|
273 12D-2 0.01771 0.68944 0.03223 -0.32504 0.34509
|
|
274 13F 0 0.00132 0.00000 0.00030 -0.00331 0.00573
|
|
275 13F+1 -0.00288 0.00271 0.00202 0.00231 0.00235
|
|
276 13F-1 0.00098 0.00470 -0.00116 0.00501 0.00231
|
|
277 13F+2 0.00274 -0.00596 0.00134 0.00292 -0.00136
|
|
278 13F-2 0.00369 -0.00344 -0.00232 -0.00136 0.00449
|
|
279 13F+3 -0.00046 0.00140 0.00000 0.00242 0.00140
|
|
280 13F-3 -0.00316 0.00000 -0.00128 -0.00324 0.00562
|
|
281 14F 0 0.00970 0.00000 -0.01397 0.04859 -0.08417
|
|
282 14F+1 0.00999 0.01412 -0.01539 0.09154 -0.18335
|
|
283 14F-1 -0.00914 0.02446 0.00889 -0.07765 0.09154
|
|
284 14F+2 -0.04517 0.09997 0.00264 -0.03967 0.07776
|
|
285 14F-2 -0.00989 0.05772 -0.00457 0.07776 -0.12945
|
|
286 14F+3 0.04499 -0.23570 0.00000 -0.02050 -0.01184
|
|
287 14F-3 -0.00034 0.00000 0.01428 0.04243 -0.07349
|
|
288 15G 0 0.00044 0.00000 -0.00014 0.00553 -0.00959
|
|
289 15G+1 -0.00050 0.00193 0.00164 0.00109 -0.00060
|
|
290 15G-1 0.00046 0.00335 -0.00095 0.00066 0.00109
|
|
291 15G+2 0.00090 -0.00487 0.00004 -0.00500 0.00495
|
|
292 15G-2 0.00102 -0.00281 -0.00007 0.00495 -0.01072
|
|
293 15G+3 0.00174 -0.00541 0.00000 -0.00178 -0.00102
|
|
294 15G-3 -0.00047 0.00000 0.00125 -0.00388 0.00672
|
|
295 15G+4 -0.00304 0.01243 0.00009 0.00004 0.00028
|
|
296 15G-4 0.00175 -0.00718 0.00016 -0.00028 0.00028
|
|
297 5 H 1S -0.00573 0.00000 0.00209 0.00035 0.00061
|
|
298 2S 0.06511 0.00000 -0.03255 -0.00017 -0.00029
|
|
299 3S -2.24283 0.00000 0.43296 0.22207 0.38464
|
|
300 4S -5.30168 0.00000 0.69146 1.48983 2.58047
|
|
301 5S 0.24681 0.00000 -0.06710 0.01204 0.02086
|
|
302 6PX 0.00729 -0.00588 0.00048 -0.00599 0.00427
|
|
303 6PY -0.00730 0.01019 0.00028 0.01119 -0.00599
|
|
304 6PZ -0.00133 0.00000 0.00703 -0.00002 -0.00003
|
|
305 7PX -0.02646 0.06846 -0.00278 0.01823 -0.03754
|
|
306 7PY 0.02589 -0.11858 -0.00160 -0.05860 0.01823
|
|
307 7PZ 0.00919 0.00000 -0.03918 0.04403 0.07627
|
|
308 8PX -0.49908 -0.68102 0.08375 0.06166 0.47252
|
|
309 8PY -0.35476 1.17956 0.04835 0.40133 0.06166
|
|
310 8PZ -0.27533 0.00000 0.27795 -0.54087 -0.93682
|
|
311 9PX -0.85651 -1.18179 0.11433 0.38902 1.05638
|
|
312 9PY -0.98130 2.04692 0.06601 0.60718 0.38902
|
|
313 9PZ -1.25965 0.00000 0.15695 -0.57121 -0.98937
|
|
314 10D 0 -0.00407 0.00000 -0.00594 0.00905 0.01568
|
|
315 10D+1 0.00375 0.00110 0.00108 0.00733 0.01814
|
|
316 10D-1 -0.00565 -0.00190 0.00063 0.00967 0.00733
|
|
317 10D+2 0.00939 0.01417 -0.00235 -0.00613 0.00168
|
|
318 10D-2 0.00087 -0.00818 -0.00407 0.00168 -0.00419
|
|
319 11D 0 0.03716 0.00000 0.02291 -0.06682 -0.11574
|
|
320 11D+1 -0.03754 -0.00443 0.00353 -0.05078 -0.11773
|
|
321 11D-1 0.01518 0.00768 0.00204 -0.05910 -0.05078
|
|
322 11D+2 -0.07702 -0.11707 0.01419 0.03850 -0.00135
|
|
323 11D-2 -0.02887 0.06759 0.02458 -0.00135 0.03694
|
|
324 12D 0 -0.04901 0.00000 -0.00031 -0.32138 -0.55665
|
|
325 12D+1 -0.20230 -0.26895 0.14591 -0.53594 -0.82067
|
|
326 12D-1 -0.09417 0.46584 0.08424 -0.20182 -0.53594
|
|
327 12D+2 -0.03368 -1.19414 -0.01861 -0.03023 0.32504
|
|
328 12D-2 -0.01771 0.68944 -0.03223 0.32504 0.34509
|
|
329 13F 0 0.00132 0.00000 0.00030 -0.00331 -0.00573
|
|
330 13F+1 0.00288 0.00271 -0.00202 -0.00231 0.00235
|
|
331 13F-1 0.00098 -0.00470 -0.00116 0.00501 -0.00231
|
|
332 13F+2 0.00274 0.00596 0.00134 0.00292 0.00136
|
|
333 13F-2 -0.00369 -0.00344 0.00232 0.00136 0.00449
|
|
334 13F+3 0.00046 0.00140 0.00000 -0.00242 0.00140
|
|
335 13F-3 -0.00316 0.00000 -0.00128 -0.00324 -0.00562
|
|
336 14F 0 0.00970 0.00000 -0.01397 0.04859 0.08417
|
|
337 14F+1 -0.00999 0.01412 0.01539 -0.09154 -0.18335
|
|
338 14F-1 -0.00914 -0.02446 0.00889 -0.07765 -0.09154
|
|
339 14F+2 -0.04517 -0.09997 0.00264 -0.03967 -0.07776
|
|
340 14F-2 0.00989 0.05772 0.00457 -0.07776 -0.12945
|
|
341 14F+3 -0.04499 -0.23570 0.00000 0.02050 -0.01184
|
|
342 14F-3 -0.00034 0.00000 0.01428 0.04243 0.07349
|
|
343 15G 0 0.00044 0.00000 -0.00014 0.00553 0.00959
|
|
344 15G+1 0.00050 0.00193 -0.00164 -0.00109 -0.00060
|
|
345 15G-1 0.00046 -0.00335 -0.00095 0.00066 -0.00109
|
|
346 15G+2 0.00090 0.00487 0.00004 -0.00500 -0.00495
|
|
347 15G-2 -0.00102 -0.00281 0.00007 -0.00495 -0.01072
|
|
348 15G+3 -0.00174 -0.00541 0.00000 0.00178 -0.00102
|
|
349 15G-3 -0.00047 0.00000 0.00125 -0.00388 -0.00672
|
|
350 15G+4 -0.00304 -0.01243 0.00009 0.00004 -0.00028
|
|
351 15G-4 -0.00175 -0.00718 -0.00016 0.00028 0.00028
|
|
66 67 68 69 70
|
|
(A1)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 1.52128 1.55808 1.59876 1.59876 1.64857
|
|
1 1 C 1S 0.02088 -0.02295 0.00000 0.00000 -0.00433
|
|
2 2S 0.03090 0.09803 0.00000 0.00000 -0.01564
|
|
3 3S 0.42422 0.45247 0.00000 0.00000 -0.10843
|
|
4 4S -3.10869 -5.99249 0.00000 0.00000 0.52188
|
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5 5S -1.01415 16.73647 0.00000 0.00000 -0.17146
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|
|
271 12D-1 -0.12186 0.16599 -0.00354 -0.07507 -0.41778
|
|
272 12D+2 0.16095 0.11293 0.13056 -0.07493 0.17814
|
|
273 12D-2 -0.27877 -0.19560 -0.07493 0.21707 -0.30854
|
|
274 13F 0 0.00577 0.00720 0.00118 -0.00204 0.00347
|
|
275 13F+1 -0.00252 -0.00301 0.00246 0.00326 -0.00715
|
|
276 13F-1 0.00146 0.00174 0.00610 0.00246 0.00413
|
|
277 13F+2 0.00016 -0.00355 -0.00032 0.00049 -0.00055
|
|
278 13F-2 -0.00028 0.00615 0.00049 -0.00089 0.00095
|
|
279 13F+3 0.00000 0.00000 0.00030 0.00017 0.00000
|
|
280 13F-3 -0.00092 -0.00517 -0.00021 0.00036 0.00505
|
|
281 14F 0 -0.02867 -0.06855 -0.01563 0.02707 0.03504
|
|
282 14F+1 0.07489 -0.00596 -0.03978 0.02355 0.14621
|
|
283 14F-1 -0.04324 0.00344 -0.02238 -0.03978 -0.08441
|
|
284 14F+2 -0.00454 0.04543 0.01508 -0.02271 -0.04157
|
|
285 14F-2 0.00787 -0.07869 -0.02271 0.04130 0.07200
|
|
286 14F+3 0.00000 0.00000 -0.00759 -0.00438 0.00000
|
|
287 14F-3 0.05004 0.02835 0.00455 -0.00789 0.01745
|
|
288 15G 0 0.00368 0.00068 -0.00111 0.00192 0.00537
|
|
289 15G+1 0.00223 0.00276 -0.00125 0.00058 -0.00270
|
|
290 15G-1 -0.00129 -0.00159 -0.00087 -0.00125 0.00156
|
|
291 15G+2 -0.00219 0.00083 0.00228 -0.00002 -0.00375
|
|
292 15G-2 0.00380 -0.00144 -0.00002 0.00230 0.00649
|
|
293 15G+3 0.00000 0.00000 0.00071 0.00041 0.00000
|
|
294 15G-3 0.00260 0.00640 0.00116 -0.00200 -0.00324
|
|
295 15G+4 -0.00164 -0.00174 -0.00004 0.00122 -0.00204
|
|
296 15G-4 -0.00284 -0.00301 -0.00122 0.00145 -0.00354
|
|
297 5 H 1S 0.02113 0.01273 -0.00361 -0.00626 -0.00151
|
|
298 2S -0.07606 -0.03035 0.00306 0.00531 0.00819
|
|
299 3S -1.08725 -5.41955 -0.03953 -0.06846 -0.59648
|
|
300 4S 4.56448 -0.31352 0.06835 0.11839 -2.15774
|
|
301 5S -0.04546 -0.03174 0.13747 0.23811 0.05161
|
|
302 6PX -0.00070 0.00870 0.00198 0.00074 0.00278
|
|
303 6PY -0.00041 0.00502 -0.00155 0.00198 0.00160
|
|
304 6PZ -0.00552 -0.00857 0.00027 0.00047 -0.01277
|
|
305 7PX -0.01034 -0.06208 -0.00907 -0.00407 -0.02569
|
|
306 7PY -0.00597 -0.03584 0.00641 -0.00907 -0.01483
|
|
307 7PZ 0.03887 0.02960 -0.01060 -0.01836 0.09910
|
|
308 8PX -0.17242 -0.89639 0.09977 0.06250 0.13482
|
|
309 8PY -0.09954 -0.51753 -0.05270 0.09977 0.07784
|
|
310 8PZ -0.39708 -0.45633 0.19252 0.33345 -0.84727
|
|
311 9PX 2.06025 0.16730 0.61535 0.14250 0.18643
|
|
312 9PY 1.18949 0.09659 -0.56804 0.61535 0.10764
|
|
313 9PZ -0.63980 0.68559 0.23250 0.40270 -1.84826
|
|
314 10D 0 -0.00127 -0.00063 0.00139 0.00241 0.01075
|
|
315 10D+1 -0.00107 -0.00394 -0.00929 -0.01513 0.00249
|
|
316 10D-1 -0.00062 -0.00228 -0.00440 -0.00929 0.00144
|
|
317 10D+2 -0.00057 0.00228 0.00318 0.00511 0.00272
|
|
318 10D-2 -0.00098 0.00395 0.00511 0.00908 0.00470
|
|
319 11D 0 0.01102 0.05149 0.00286 0.00495 -0.05424
|
|
320 11D+1 -0.01403 -0.00952 0.05042 0.08612 -0.04370
|
|
321 11D-1 -0.00810 -0.00550 0.02789 0.05042 -0.02523
|
|
322 11D+2 0.00029 -0.05130 -0.01122 -0.02668 -0.00796
|
|
323 11D-2 0.00051 -0.08886 -0.02668 -0.04203 -0.01379
|
|
324 12D 0 -0.48199 -0.13045 0.09002 0.15591 -0.55687
|
|
325 12D+1 -0.21107 0.28750 0.07507 0.08314 -0.72362
|
|
326 12D-1 -0.12186 0.16599 -0.00354 0.07507 -0.41778
|
|
327 12D+2 0.16095 0.11293 0.13056 0.07493 0.17814
|
|
328 12D-2 0.27877 0.19560 0.07493 0.21707 0.30854
|
|
329 13F 0 0.00577 0.00720 0.00118 0.00204 0.00347
|
|
330 13F+1 0.00252 0.00301 -0.00246 0.00326 0.00715
|
|
331 13F-1 0.00146 0.00174 0.00610 -0.00246 0.00413
|
|
332 13F+2 0.00016 -0.00355 -0.00032 -0.00049 -0.00055
|
|
333 13F-2 0.00028 -0.00615 -0.00049 -0.00089 -0.00095
|
|
334 13F+3 0.00000 0.00000 -0.00030 0.00017 0.00000
|
|
335 13F-3 -0.00092 -0.00517 -0.00021 -0.00036 0.00505
|
|
336 14F 0 -0.02867 -0.06855 -0.01563 -0.02707 0.03504
|
|
337 14F+1 -0.07489 0.00596 0.03978 0.02355 -0.14621
|
|
338 14F-1 -0.04324 0.00344 -0.02238 0.03978 -0.08441
|
|
339 14F+2 -0.00454 0.04543 0.01508 0.02271 -0.04157
|
|
340 14F-2 -0.00787 0.07869 0.02271 0.04130 -0.07200
|
|
341 14F+3 0.00000 0.00000 0.00759 -0.00438 0.00000
|
|
342 14F-3 0.05004 0.02835 0.00455 0.00789 0.01745
|
|
343 15G 0 0.00368 0.00068 -0.00111 -0.00192 0.00537
|
|
344 15G+1 -0.00223 -0.00276 0.00125 0.00058 0.00270
|
|
345 15G-1 -0.00129 -0.00159 -0.00087 0.00125 0.00156
|
|
346 15G+2 -0.00219 0.00083 0.00228 0.00002 -0.00375
|
|
347 15G-2 -0.00380 0.00144 0.00002 0.00230 -0.00649
|
|
348 15G+3 0.00000 0.00000 -0.00071 0.00041 0.00000
|
|
349 15G-3 0.00260 0.00640 0.00116 0.00200 -0.00324
|
|
350 15G+4 -0.00164 -0.00174 -0.00004 -0.00122 -0.00204
|
|
351 15G-4 0.00284 0.00301 0.00122 0.00145 0.00354
|
|
71 72 73 74 75
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.67423 1.67423 1.69279 1.70467 1.70467
|
|
1 1 C 1S 0.00000 0.00000 -0.03328 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.02702 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.16099 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.88280 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -4.66090 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -5.44009 0.00000 0.00000
|
|
7 7PX -0.02696 0.00000 0.00000 -0.00615 0.00000
|
|
8 7PY 0.00000 -0.02696 0.00000 0.00000 -0.00615
|
|
9 7PZ 0.00000 0.00000 -0.07615 0.00000 0.00000
|
|
10 8PX 0.38057 0.00000 0.00000 0.05862 0.00000
|
|
11 8PY 0.00000 0.38057 0.00000 0.00000 0.05862
|
|
12 8PZ 0.00000 0.00000 0.15108 0.00000 0.00000
|
|
13 9PX -4.47046 0.00000 0.00000 2.51161 0.00000
|
|
14 9PY 0.00000 -4.47046 0.00000 0.00000 2.51161
|
|
15 9PZ 0.00000 0.00000 -1.46867 0.00000 0.00000
|
|
16 10PX 0.34940 0.00000 0.00000 2.22857 0.00000
|
|
17 10PY 0.00000 0.34940 0.00000 0.00000 2.22857
|
|
18 10PZ 0.00000 0.00000 0.09295 0.00000 0.00000
|
|
19 11PX 1.15369 0.00000 0.00000 -1.16115 0.00000
|
|
20 11PY 0.00000 1.15369 0.00000 0.00000 -1.16115
|
|
21 11PZ 0.00000 0.00000 -0.16596 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.02942 0.00000 0.00000
|
|
23 12D+1 -0.01214 0.00000 0.00000 0.00015 0.00000
|
|
24 12D-1 0.00000 -0.01214 0.00000 0.00000 0.00015
|
|
25 12D+2 0.00000 0.00162 0.00000 0.00000 -0.00386
|
|
26 12D-2 0.00162 0.00000 0.00000 -0.00386 0.00000
|
|
27 13D 0 0.00000 0.00000 0.17792 0.00000 0.00000
|
|
28 13D+1 -0.04397 0.00000 0.00000 0.02350 0.00000
|
|
29 13D-1 0.00000 -0.04397 0.00000 0.00000 0.02350
|
|
30 13D+2 0.00000 -0.11750 0.00000 0.00000 -0.04958
|
|
31 13D-2 -0.11750 0.00000 0.00000 -0.04958 0.00000
|
|
32 14D 0 0.00000 0.00000 -2.77439 0.00000 0.00000
|
|
33 14D+1 1.94715 0.00000 0.00000 -1.52084 0.00000
|
|
34 14D-1 0.00000 1.94715 0.00000 0.00000 -1.52084
|
|
35 14D+2 0.00000 4.55201 0.00000 0.00000 -1.55761
|
|
36 14D-2 4.55201 0.00000 0.00000 -1.55761 0.00000
|
|
37 15D 0 0.00000 0.00000 -0.42384 0.00000 0.00000
|
|
38 15D+1 4.21827 0.00000 0.00000 -2.14310 0.00000
|
|
39 15D-1 0.00000 4.21827 0.00000 0.00000 -2.14310
|
|
40 15D+2 0.00000 0.64123 0.00000 0.00000 3.86460
|
|
41 15D-2 0.64123 0.00000 0.00000 3.86460 0.00000
|
|
42 16F 0 0.00000 0.00000 0.05044 0.00000 0.00000
|
|
43 16F+1 0.01252 0.00000 0.00000 0.00859 0.00000
|
|
44 16F-1 0.00000 0.01252 0.00000 0.00000 0.00859
|
|
45 16F+2 0.00000 0.02230 0.00000 0.00000 -0.03602
|
|
46 16F-2 0.02230 0.00000 0.00000 -0.03602 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00410 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 -0.35647 0.00000 0.00000
|
|
50 17F+1 -0.03490 0.00000 0.00000 0.00644 0.00000
|
|
51 17F-1 0.00000 -0.03490 0.00000 0.00000 0.00644
|
|
52 17F+2 0.00000 -0.50091 0.00000 0.00000 0.34852
|
|
53 17F-2 -0.50091 0.00000 0.00000 0.34852 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.11705 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 1.10229 0.00000 0.00000
|
|
57 18F+1 0.39172 0.00000 0.00000 0.71612 0.00000
|
|
58 18F-1 0.00000 0.39172 0.00000 0.00000 0.71612
|
|
59 18F+2 0.00000 -3.08274 0.00000 0.00000 0.08886
|
|
60 18F-2 -3.08274 0.00000 0.00000 0.08886 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -1.51409 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 -0.01990 0.00000 0.00000
|
|
64 19G+1 -0.01414 0.00000 0.00000 -0.00325 0.00000
|
|
65 19G-1 0.00000 -0.01414 0.00000 0.00000 -0.00325
|
|
66 19G+2 0.00000 -0.00549 0.00000 0.00000 -0.00639
|
|
67 19G-2 -0.00549 0.00000 0.00000 -0.00639 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.03182 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.00656 0.00000 0.00000 0.00861
|
|
71 19G-4 0.00656 0.00000 0.00000 -0.00861 0.00000
|
|
72 20G 0 0.00000 0.00000 0.28012 0.00000 0.00000
|
|
73 20G+1 -0.12422 0.00000 0.00000 0.11087 0.00000
|
|
74 20G-1 0.00000 -0.12422 0.00000 0.00000 0.11087
|
|
75 20G+2 0.00000 0.02998 0.00000 0.00000 -0.03606
|
|
76 20G-2 0.02998 0.00000 0.00000 -0.03606 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.10372 0.00000 0.00000
|
|
79 20G+4 0.00000 0.14965 0.00000 0.00000 -0.19302
|
|
80 20G-4 -0.14965 0.00000 0.00000 0.19302 0.00000
|
|
81 21H 0 0.00000 0.00000 -0.01910 0.00000 0.00000
|
|
82 21H+1 0.02092 0.00000 0.00000 -0.02129 0.00000
|
|
83 21H-1 0.00000 0.02092 0.00000 0.00000 -0.02129
|
|
84 21H+2 0.00000 0.04089 0.00000 0.00000 -0.01819
|
|
85 21H-2 0.04089 0.00000 0.00000 -0.01819 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.04508 0.00000 0.00000
|
|
88 21H+4 0.00000 -0.02360 0.00000 0.00000 0.00272
|
|
89 21H-4 0.02360 0.00000 0.00000 -0.00272 0.00000
|
|
90 21H+5 0.05657 0.00000 0.00000 -0.02044 0.00000
|
|
91 21H-5 0.00000 -0.05657 0.00000 0.00000 0.02044
|
|
92 2 Cl 1S 0.00000 0.00000 0.03475 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 -0.05684 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.17130 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 -0.22988 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 1.25271 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 -3.66347 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 6.76243 0.00000 0.00000
|
|
99 8PX -0.00825 0.00000 0.00000 0.00708 0.00000
|
|
100 8PY 0.00000 -0.00825 0.00000 0.00000 0.00708
|
|
101 8PZ 0.00000 0.00000 -0.01210 0.00000 0.00000
|
|
102 9PX 0.01343 0.00000 0.00000 -0.01285 0.00000
|
|
103 9PY 0.00000 0.01343 0.00000 0.00000 -0.01285
|
|
104 9PZ 0.00000 0.00000 -0.00735 0.00000 0.00000
|
|
105 10PX -0.06647 0.00000 0.00000 0.04362 0.00000
|
|
106 10PY 0.00000 -0.06647 0.00000 0.00000 0.04362
|
|
107 10PZ 0.00000 0.00000 -0.34839 0.00000 0.00000
|
|
108 11PX 0.57592 0.00000 0.00000 -0.34980 0.00000
|
|
109 11PY 0.00000 0.57592 0.00000 0.00000 -0.34980
|
|
110 11PZ 0.00000 0.00000 2.17676 0.00000 0.00000
|
|
111 12PX -2.10608 0.00000 0.00000 0.72910 0.00000
|
|
112 12PY 0.00000 -2.10608 0.00000 0.00000 0.72910
|
|
113 12PZ 0.00000 0.00000 -4.58614 0.00000 0.00000
|
|
114 13PX -0.45866 0.00000 0.00000 0.45867 0.00000
|
|
115 13PY 0.00000 -0.45866 0.00000 0.00000 0.45867
|
|
116 13PZ 0.00000 0.00000 -1.45379 0.00000 0.00000
|
|
117 14D 0 0.00000 0.00000 3.13839 0.00000 0.00000
|
|
118 14D+1 1.80716 0.00000 0.00000 -1.19477 0.00000
|
|
119 14D-1 0.00000 1.80716 0.00000 0.00000 -1.19477
|
|
120 14D+2 0.00000 0.16382 0.00000 0.00000 -0.88818
|
|
121 14D-2 0.16382 0.00000 0.00000 -0.88818 0.00000
|
|
122 15D 0 0.00000 0.00000 -0.61378 0.00000 0.00000
|
|
123 15D+1 -0.36433 0.00000 0.00000 0.74757 0.00000
|
|
124 15D-1 0.00000 -0.36433 0.00000 0.00000 0.74757
|
|
125 15D+2 0.00000 0.23512 0.00000 0.00000 0.49894
|
|
126 15D-2 0.23512 0.00000 0.00000 0.49894 0.00000
|
|
127 16D 0 0.00000 0.00000 0.03589 0.00000 0.00000
|
|
128 16D+1 -0.01114 0.00000 0.00000 -0.00814 0.00000
|
|
129 16D-1 0.00000 -0.01114 0.00000 0.00000 -0.00814
|
|
130 16D+2 0.00000 0.02196 0.00000 0.00000 -0.00448
|
|
131 16D-2 0.02196 0.00000 0.00000 -0.00448 0.00000
|
|
132 17D 0 0.00000 0.00000 -0.00812 0.00000 0.00000
|
|
133 17D+1 -0.03391 0.00000 0.00000 0.07992 0.00000
|
|
134 17D-1 0.00000 -0.03391 0.00000 0.00000 0.07992
|
|
135 17D+2 0.00000 0.03546 0.00000 0.00000 0.05546
|
|
136 17D-2 0.03546 0.00000 0.00000 0.05546 0.00000
|
|
137 18F 0 0.00000 0.00000 -1.32924 0.00000 0.00000
|
|
138 18F+1 -0.34279 0.00000 0.00000 0.32008 0.00000
|
|
139 18F-1 0.00000 -0.34279 0.00000 0.00000 0.32008
|
|
140 18F+2 0.00000 -0.69754 0.00000 0.00000 0.47041
|
|
141 18F-2 -0.69754 0.00000 0.00000 0.47041 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.28860 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 0.13345 0.00000 0.00000
|
|
145 19F+1 -0.07348 0.00000 0.00000 -0.06208 0.00000
|
|
146 19F-1 0.00000 -0.07348 0.00000 0.00000 -0.06208
|
|
147 19F+2 0.00000 0.16809 0.00000 0.00000 -0.05948
|
|
148 19F-2 0.16809 0.00000 0.00000 -0.05948 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 -0.07808 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 0.02902 0.00000 0.00000
|
|
152 20F+1 0.03569 0.00000 0.00000 0.01061 0.00000
|
|
153 20F-1 0.00000 0.03569 0.00000 0.00000 0.01061
|
|
154 20F+2 0.00000 -0.03946 0.00000 0.00000 0.01665
|
|
155 20F-2 -0.03946 0.00000 0.00000 0.01665 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.02679 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 0.35114 0.00000 0.00000
|
|
159 21G+1 0.15682 0.00000 0.00000 -0.00416 0.00000
|
|
160 21G-1 0.00000 0.15682 0.00000 0.00000 -0.00416
|
|
161 21G+2 0.00000 0.07091 0.00000 0.00000 -0.08749
|
|
162 21G-2 0.07091 0.00000 0.00000 -0.08749 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.06380 0.00000 0.00000
|
|
165 21G+4 0.00000 -0.01427 0.00000 0.00000 0.01702
|
|
166 21G-4 0.01427 0.00000 0.00000 -0.01702 0.00000
|
|
167 22G 0 0.00000 0.00000 -0.06222 0.00000 0.00000
|
|
168 22G+1 -0.02524 0.00000 0.00000 0.00638 0.00000
|
|
169 22G-1 0.00000 -0.02524 0.00000 0.00000 0.00638
|
|
170 22G+2 0.00000 -0.01266 0.00000 0.00000 0.01711
|
|
171 22G-2 -0.01266 0.00000 0.00000 0.01711 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 -0.01307 0.00000 0.00000
|
|
174 22G+4 0.00000 0.00270 0.00000 0.00000 -0.00355
|
|
175 22G-4 -0.00270 0.00000 0.00000 0.00355 0.00000
|
|
176 23H 0 0.00000 0.00000 -0.04902 0.00000 0.00000
|
|
177 23H+1 -0.00907 0.00000 0.00000 0.00262 0.00000
|
|
178 23H-1 0.00000 -0.00907 0.00000 0.00000 0.00262
|
|
179 23H+2 0.00000 -0.01617 0.00000 0.00000 0.00655
|
|
180 23H-2 -0.01617 0.00000 0.00000 0.00655 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
183 23H+4 0.00000 0.00030 0.00000 0.00000 -0.00159
|
|
184 23H-4 -0.00030 0.00000 0.00000 0.00159 0.00000
|
|
185 23H+5 -0.00018 0.00000 0.00000 -0.00074 0.00000
|
|
186 23H-5 0.00000 0.00018 0.00000 0.00000 0.00074
|
|
187 3 H 1S 0.00000 -0.01754 -0.00238 0.00000 -0.00706
|
|
188 2S 0.00000 -0.31159 -0.00456 0.00000 0.17118
|
|
189 3S 0.00000 7.48659 -2.51501 0.00000 -1.28559
|
|
190 4S 0.00000 0.99559 3.18383 0.00000 -3.67412
|
|
191 5S 0.00000 -0.64304 -0.19209 0.00000 0.67285
|
|
192 6PX -0.00096 0.00000 0.00000 -0.01545 0.00000
|
|
193 6PY 0.00000 -0.00979 -0.00345 0.00000 0.00060
|
|
194 6PZ 0.00000 -0.00964 0.01331 0.00000 0.01066
|
|
195 7PX 0.07033 0.00000 0.00000 0.05207 0.00000
|
|
196 7PY 0.00000 0.11566 0.02068 0.00000 -0.05042
|
|
197 7PZ 0.00000 0.05228 -0.03795 0.00000 -0.06357
|
|
198 8PX -0.84282 0.00000 0.00000 -0.01425 0.00000
|
|
199 8PY 0.00000 -3.03889 0.28779 0.00000 0.95479
|
|
200 8PZ 0.00000 0.40027 -0.17644 0.00000 0.21710
|
|
201 9PX -1.39230 0.00000 0.00000 -1.70633 0.00000
|
|
202 9PY 0.00000 -1.38759 -1.05482 0.00000 3.92144
|
|
203 9PZ 0.00000 -2.32086 -0.67961 0.00000 0.79830
|
|
204 10D 0 0.00000 0.00563 0.00882 0.00000 0.02093
|
|
205 10D+1 -0.00879 0.00000 0.00000 -0.01651 0.00000
|
|
206 10D-1 0.00000 0.02158 -0.00603 0.00000 0.01067
|
|
207 10D+2 0.00000 0.01731 0.00135 0.00000 -0.01796
|
|
208 10D-2 -0.02188 0.00000 0.00000 0.01116 0.00000
|
|
209 11D 0 0.00000 -0.08493 -0.05269 0.00000 -0.07575
|
|
210 11D+1 0.01330 0.00000 0.00000 0.08485 0.00000
|
|
211 11D-1 0.00000 -0.17830 0.05982 0.00000 -0.03490
|
|
212 11D+2 0.00000 -0.20921 -0.00715 0.00000 0.11815
|
|
213 11D-2 0.14980 0.00000 0.00000 -0.09077 0.00000
|
|
214 12D 0 0.00000 -0.79530 -0.08821 0.00000 1.26097
|
|
215 12D+1 -0.45163 0.00000 0.00000 -0.03890 0.00000
|
|
216 12D-1 0.00000 0.39315 0.45043 0.00000 0.07912
|
|
217 12D+2 0.00000 -0.72291 -0.15125 0.00000 0.58205
|
|
218 12D-2 1.02640 0.00000 0.00000 0.01006 0.00000
|
|
219 13F 0 0.00000 0.00361 -0.00271 0.00000 -0.00275
|
|
220 13F+1 -0.00460 0.00000 0.00000 -0.00509 0.00000
|
|
221 13F-1 0.00000 0.00157 -0.00047 0.00000 0.00435
|
|
222 13F+2 0.00000 -0.01067 -0.00577 0.00000 -0.00099
|
|
223 13F-2 0.00335 0.00000 0.00000 0.00303 0.00000
|
|
224 13F+3 -0.00427 0.00000 0.00000 -0.00192 0.00000
|
|
225 13F-3 0.00000 0.00646 0.00138 0.00000 0.00130
|
|
226 14F 0 0.00000 -0.05527 0.06656 0.00000 0.04517
|
|
227 14F+1 0.05150 0.00000 0.00000 0.03287 0.00000
|
|
228 14F-1 0.00000 0.10031 0.08741 0.00000 -0.15435
|
|
229 14F+2 0.00000 0.04081 0.08801 0.00000 0.00264
|
|
230 14F-2 0.09002 0.00000 0.00000 -0.07535 0.00000
|
|
231 14F+3 0.22209 0.00000 0.00000 -0.05970 0.00000
|
|
232 14F-3 0.00000 0.06202 0.03752 0.00000 -0.07032
|
|
233 15G 0 0.00000 0.00291 0.00524 0.00000 -0.00578
|
|
234 15G+1 0.00299 0.00000 0.00000 -0.00042 0.00000
|
|
235 15G-1 0.00000 0.00026 -0.00416 0.00000 -0.00551
|
|
236 15G+2 0.00000 0.00497 0.00536 0.00000 -0.00759
|
|
237 15G-2 -0.00021 0.00000 0.00000 -0.00181 0.00000
|
|
238 15G+3 0.00930 0.00000 0.00000 -0.00386 0.00000
|
|
239 15G-3 0.00000 -0.00336 -0.00064 0.00000 0.00000
|
|
240 15G+4 0.00000 0.00208 0.00211 0.00000 0.00002
|
|
241 15G-4 -0.01175 0.00000 0.00000 0.00581 0.00000
|
|
242 4 H 1S -0.01519 0.00877 -0.00238 -0.00611 0.00353
|
|
243 2S -0.26984 0.15579 -0.00456 0.14824 -0.08559
|
|
244 3S 6.48358 -3.74329 -2.51501 -1.11335 0.64279
|
|
245 4S 0.86221 -0.49779 3.18383 -3.18188 1.83706
|
|
246 5S -0.55689 0.32152 -0.19209 0.58270 -0.33642
|
|
247 6PX -0.00758 0.00382 -0.00299 -0.00341 -0.00695
|
|
248 6PY 0.00382 -0.00317 0.00173 -0.00695 -0.01144
|
|
249 6PZ -0.00834 0.00482 0.01331 0.00924 -0.00533
|
|
250 7PX 0.10433 -0.01963 0.01791 -0.02480 0.04438
|
|
251 7PY -0.01963 0.08166 -0.01034 0.04438 0.02645
|
|
252 7PZ 0.04528 -0.02614 -0.03795 -0.05506 0.03179
|
|
253 8PX -2.48987 0.95092 0.24924 0.71253 -0.41960
|
|
254 8PY 0.95092 -1.39184 -0.14390 -0.41960 0.22801
|
|
255 8PZ 0.34664 -0.20013 -0.17644 0.18801 -0.10855
|
|
256 9PX -1.38877 -0.00204 -0.91350 2.51450 -2.43690
|
|
257 9PY -0.00204 -1.39113 0.52741 -2.43690 -0.29939
|
|
258 9PZ -2.00992 1.16043 -0.67961 0.69135 -0.39915
|
|
259 10D 0 0.00488 -0.00282 0.00882 0.01813 -0.01047
|
|
260 10D+1 0.01399 -0.01315 -0.00523 0.00387 -0.01177
|
|
261 10D-1 -0.01315 -0.00120 0.00302 -0.01177 -0.00971
|
|
262 10D+2 -0.01697 -0.01208 -0.00067 0.01261 0.00388
|
|
263 10D-2 0.00751 -0.01697 0.00117 -0.01068 0.01261
|
|
264 11D 0 -0.07355 0.04247 -0.05269 -0.06560 0.03788
|
|
265 11D+1 -0.13040 0.08296 0.05180 -0.00496 0.05185
|
|
266 11D-1 0.08296 -0.03460 -0.02991 0.05185 0.05491
|
|
267 11D+2 0.15546 0.06005 0.00357 -0.09047 -0.03854
|
|
268 11D-2 -0.11946 0.15546 -0.00619 0.06592 -0.09047
|
|
269 12D 0 -0.68875 0.39765 -0.08821 1.09203 -0.63049
|
|
270 12D+1 0.18196 -0.36580 0.39009 0.04962 -0.05111
|
|
271 12D-1 -0.36580 -0.24043 -0.22522 -0.05111 -0.00939
|
|
272 12D+2 0.75747 0.58907 0.07562 -0.24768 0.15306
|
|
273 12D-2 -0.28558 0.75747 -0.13098 0.43905 -0.24768
|
|
274 13F 0 0.00313 -0.00181 -0.00271 -0.00238 0.00138
|
|
275 13F+1 0.00002 -0.00267 -0.00040 0.00199 -0.00409
|
|
276 13F-1 -0.00267 -0.00306 0.00023 -0.00409 -0.00273
|
|
277 13F+2 0.00607 -0.00016 0.00288 0.00174 0.00202
|
|
278 13F-2 -0.00717 0.00607 -0.00499 0.00002 0.00174
|
|
279 13F+3 0.00213 0.00370 0.00000 0.00096 0.00166
|
|
280 13F-3 0.00559 -0.00323 0.00138 0.00112 -0.00065
|
|
281 14F 0 -0.04786 0.02763 0.06656 0.03912 -0.02258
|
|
282 14F+1 0.08811 -0.02113 0.07570 -0.10755 0.08107
|
|
283 14F-1 -0.02113 0.06371 -0.04370 0.08107 -0.01393
|
|
284 14F+2 0.02131 0.07772 -0.04401 -0.03377 -0.05585
|
|
285 14F-2 0.05311 0.02131 0.07622 -0.01686 -0.03377
|
|
286 14F+3 -0.11105 -0.19234 0.00000 0.02985 0.05170
|
|
287 14F-3 0.05371 -0.03101 0.03752 -0.06090 0.03516
|
|
288 15G 0 0.00252 -0.00146 0.00524 -0.00500 0.00289
|
|
289 15G+1 0.00094 0.00119 -0.00361 -0.00424 0.00220
|
|
290 15G-1 0.00119 0.00231 0.00208 0.00220 -0.00169
|
|
291 15G+2 -0.00224 0.00108 -0.00268 0.00250 -0.00326
|
|
292 15G-2 0.00367 -0.00224 0.00464 -0.00614 0.00250
|
|
293 15G+3 -0.00465 -0.00805 0.00000 0.00193 0.00334
|
|
294 15G-3 -0.00291 0.00168 -0.00064 0.00000 0.00000
|
|
295 15G+4 0.00419 0.00933 -0.00105 -0.00253 -0.00435
|
|
296 15G-4 -0.00450 -0.00419 -0.00183 0.00144 0.00253
|
|
297 5 H 1S 0.01519 0.00877 -0.00238 0.00611 0.00353
|
|
298 2S 0.26984 0.15579 -0.00456 -0.14824 -0.08559
|
|
299 3S -6.48358 -3.74329 -2.51501 1.11335 0.64279
|
|
300 4S -0.86221 -0.49779 3.18383 3.18188 1.83706
|
|
301 5S 0.55689 0.32152 -0.19209 -0.58270 -0.33642
|
|
302 6PX -0.00758 -0.00382 0.00299 -0.00341 0.00695
|
|
303 6PY -0.00382 -0.00317 0.00173 0.00695 -0.01144
|
|
304 6PZ 0.00834 0.00482 0.01331 -0.00924 -0.00533
|
|
305 7PX 0.10433 0.01963 -0.01791 -0.02480 -0.04438
|
|
306 7PY 0.01963 0.08166 -0.01034 -0.04438 0.02645
|
|
307 7PZ -0.04528 -0.02614 -0.03795 0.05506 0.03179
|
|
308 8PX -2.48987 -0.95092 -0.24924 0.71253 0.41960
|
|
309 8PY -0.95092 -1.39184 -0.14390 0.41960 0.22801
|
|
310 8PZ -0.34664 -0.20013 -0.17644 -0.18801 -0.10855
|
|
311 9PX -1.38877 0.00204 0.91350 2.51450 2.43690
|
|
312 9PY 0.00204 -1.39113 0.52741 2.43690 -0.29939
|
|
313 9PZ 2.00992 1.16043 -0.67961 -0.69135 -0.39915
|
|
314 10D 0 -0.00488 -0.00282 0.00882 -0.01813 -0.01047
|
|
315 10D+1 0.01399 0.01315 0.00523 0.00387 0.01177
|
|
316 10D-1 0.01315 -0.00120 0.00302 0.01177 -0.00971
|
|
317 10D+2 0.01697 -0.01208 -0.00067 -0.01261 0.00388
|
|
318 10D-2 0.00751 0.01697 -0.00117 -0.01068 -0.01261
|
|
319 11D 0 0.07355 0.04247 -0.05269 0.06560 0.03788
|
|
320 11D+1 -0.13040 -0.08296 -0.05180 -0.00496 -0.05185
|
|
321 11D-1 -0.08296 -0.03460 -0.02991 -0.05185 0.05491
|
|
322 11D+2 -0.15546 0.06005 0.00357 0.09047 -0.03854
|
|
323 11D-2 -0.11946 -0.15546 0.00619 0.06592 0.09047
|
|
324 12D 0 0.68875 0.39765 -0.08821 -1.09203 -0.63049
|
|
325 12D+1 0.18196 0.36580 -0.39009 0.04962 0.05111
|
|
326 12D-1 0.36580 -0.24043 -0.22522 0.05111 -0.00939
|
|
327 12D+2 -0.75747 0.58907 0.07562 0.24768 0.15306
|
|
328 12D-2 -0.28558 -0.75747 0.13098 0.43905 0.24768
|
|
329 13F 0 -0.00313 -0.00181 -0.00271 0.00238 0.00138
|
|
330 13F+1 0.00002 0.00267 0.00040 0.00199 0.00409
|
|
331 13F-1 0.00267 -0.00306 0.00023 0.00409 -0.00273
|
|
332 13F+2 -0.00607 -0.00016 0.00288 -0.00174 0.00202
|
|
333 13F-2 -0.00717 -0.00607 0.00499 0.00002 -0.00174
|
|
334 13F+3 0.00213 -0.00370 0.00000 0.00096 -0.00166
|
|
335 13F-3 -0.00559 -0.00323 0.00138 -0.00112 -0.00065
|
|
336 14F 0 0.04786 0.02763 0.06656 -0.03912 -0.02258
|
|
337 14F+1 0.08811 0.02113 -0.07570 -0.10755 -0.08107
|
|
338 14F-1 0.02113 0.06371 -0.04370 -0.08107 -0.01393
|
|
339 14F+2 -0.02131 0.07772 -0.04401 0.03377 -0.05585
|
|
340 14F-2 0.05311 -0.02131 -0.07622 -0.01686 0.03377
|
|
341 14F+3 -0.11105 0.19234 0.00000 0.02985 -0.05170
|
|
342 14F-3 -0.05371 -0.03101 0.03752 0.06090 0.03516
|
|
343 15G 0 -0.00252 -0.00146 0.00524 0.00500 0.00289
|
|
344 15G+1 0.00094 -0.00119 0.00361 -0.00424 -0.00220
|
|
345 15G-1 -0.00119 0.00231 0.00208 -0.00220 -0.00169
|
|
346 15G+2 0.00224 0.00108 -0.00268 -0.00250 -0.00326
|
|
347 15G-2 0.00367 0.00224 -0.00464 -0.00614 -0.00250
|
|
348 15G+3 -0.00465 0.00805 0.00000 0.00193 -0.00334
|
|
349 15G-3 0.00291 0.00168 -0.00064 0.00000 0.00000
|
|
350 15G+4 -0.00419 0.00933 -0.00105 0.00253 -0.00435
|
|
351 15G-4 -0.00450 0.00419 0.00183 0.00144 -0.00253
|
|
76 77 78 79 80
|
|
(A2)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.76913 1.86234 1.86234 1.93207 1.98277
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01719 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.07850 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.12053 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -3.16290 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 21.32225 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 5.67214 0.00000
|
|
7 7PX 0.00000 -0.00593 0.00000 0.00000 0.04049
|
|
8 7PY 0.00000 0.00000 -0.00593 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00601 0.00000
|
|
10 8PX 0.00000 0.41260 0.00000 0.00000 -0.62032
|
|
11 8PY 0.00000 0.00000 0.41260 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.42921 0.00000
|
|
13 9PX 0.00000 -5.82372 0.00000 0.00000 8.80144
|
|
14 9PY 0.00000 0.00000 -5.82372 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 2.01945 0.00000
|
|
16 10PX 0.00000 -7.34544 0.00000 0.00000 22.43243
|
|
17 10PY 0.00000 0.00000 -7.34544 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -1.06411 0.00000
|
|
19 11PX 0.00000 0.36671 0.00000 0.00000 -0.48032
|
|
20 11PY 0.00000 0.00000 0.36671 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.94669 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.01865 0.00000
|
|
23 12D+1 0.00000 -0.00774 0.00000 0.00000 0.02743
|
|
24 12D-1 0.00000 0.00000 -0.00774 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.00955 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.00955 0.00000 0.00000 0.01612
|
|
27 13D 0 0.00000 0.00000 0.00000 0.12322 0.00000
|
|
28 13D+1 0.00000 -0.01535 0.00000 0.00000 -0.11557
|
|
29 13D-1 0.00000 0.00000 -0.01535 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.07563 0.00000 0.00000
|
|
31 13D-2 0.00000 0.07563 0.00000 0.00000 0.01932
|
|
32 14D 0 0.00000 0.00000 0.00000 -3.46119 0.00000
|
|
33 14D+1 0.00000 2.90481 0.00000 0.00000 -2.00676
|
|
34 14D-1 0.00000 0.00000 2.90481 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 2.12724 0.00000 0.00000
|
|
36 14D-2 0.00000 2.12724 0.00000 0.00000 -5.94697
|
|
37 15D 0 0.00000 0.00000 0.00000 -1.75401 0.00000
|
|
38 15D+1 0.00000 -0.27716 0.00000 0.00000 0.38211
|
|
39 15D-1 0.00000 0.00000 -0.27716 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 3.31988 0.00000 0.00000
|
|
41 15D-2 0.00000 3.31988 0.00000 0.00000 -6.86840
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.01415 0.00000
|
|
43 16F+1 0.00000 0.01562 0.00000 0.00000 0.04407
|
|
44 16F-1 0.00000 0.00000 0.01562 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.04079 0.00000 0.00000
|
|
46 16F-2 0.00000 0.04079 0.00000 0.00000 -0.04424
|
|
47 16F+3 -0.02250 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.06807 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.12469 0.00000
|
|
50 17F+1 0.00000 -0.07511 0.00000 0.00000 -0.48641
|
|
51 17F-1 0.00000 0.00000 -0.07511 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 -0.48201 0.00000 0.00000
|
|
53 17F-2 0.00000 -0.48201 0.00000 0.00000 0.57746
|
|
54 17F+3 0.23902 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.74302 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 -0.92523 0.00000
|
|
57 18F+1 0.00000 -0.03948 0.00000 0.00000 0.57746
|
|
58 18F-1 0.00000 0.00000 -0.03948 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 -1.05739 0.00000 0.00000
|
|
60 18F-2 0.00000 -1.05739 0.00000 0.00000 1.08870
|
|
61 18F+3 0.71817 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -2.24809 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.03514 0.00000
|
|
64 19G+1 0.00000 -0.02983 0.00000 0.00000 -0.00622
|
|
65 19G-1 0.00000 0.00000 -0.02983 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.01331 0.00000 0.00000
|
|
67 19G-2 0.00000 -0.01331 0.00000 0.00000 0.01403
|
|
68 19G+3 -0.02285 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00140 0.00000
|
|
70 19G+4 0.00000 0.00000 0.01091 0.00000 0.00000
|
|
71 19G-4 0.00000 -0.01091 0.00000 0.00000 -0.01603
|
|
72 20G 0 0.00000 0.00000 0.00000 0.28542 0.00000
|
|
73 20G+1 0.00000 -0.07705 0.00000 0.00000 0.35799
|
|
74 20G-1 0.00000 0.00000 -0.07705 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.27894 0.00000 0.00000
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334 13F+3 0.00845 0.00361 -0.00625 0.00000 -0.00002
|
|
335 13F-3 0.00000 -0.00107 -0.00062 -0.00443 0.00861
|
|
336 14F 0 0.00000 -0.03724 -0.02150 0.07009 -0.03616
|
|
337 14F+1 -0.00903 0.12739 0.03760 -0.19832 0.02389
|
|
338 14F-1 0.01564 0.03760 0.08397 -0.11450 0.03501
|
|
339 14F+2 -0.04701 0.04662 -0.05199 -0.07646 0.11004
|
|
340 14F-2 0.02714 0.00184 0.04662 -0.13244 0.09386
|
|
341 14F+3 -0.08760 0.00741 -0.01283 0.00000 0.05798
|
|
342 14F-3 0.00000 -0.17554 -0.10135 0.01806 0.07686
|
|
343 15G 0 0.00000 -0.00638 -0.00368 0.01021 -0.00280
|
|
344 15G+1 0.00038 -0.00337 -0.00148 0.00202 -0.00583
|
|
345 15G-1 -0.00066 -0.00148 -0.00166 0.00117 -0.00156
|
|
346 15G+2 -0.00309 0.00635 -0.00249 -0.00641 0.00164
|
|
347 15G-2 0.00178 0.00484 0.00635 -0.01110 0.00381
|
|
348 15G+3 -0.00831 0.00296 -0.00512 0.00000 0.00217
|
|
349 15G-3 0.00000 0.00138 0.00079 -0.00744 0.00843
|
|
350 15G+4 -0.00452 0.00677 0.00362 -0.00141 0.00282
|
|
351 15G-4 -0.00261 -0.01144 -0.00677 0.00244 0.00400
|
|
81 82 83 84 85
|
|
(E)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.98277 2.00385 2.00385 2.06630 2.11083
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.04916 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.27970 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.79552 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -6.32216 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 61.14893 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 22.16812 0.00000
|
|
7 7PX 0.00000 0.00000 0.03574 0.00000 0.00000
|
|
8 7PY -0.04049 0.03574 0.00000 0.00000 0.13273
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.00742 0.00000
|
|
10 8PX 0.00000 0.00000 0.20667 0.00000 0.00000
|
|
11 8PY 0.62032 0.20667 0.00000 0.00000 -0.17226
|
|
12 8PZ 0.00000 0.00000 0.00000 0.72370 0.00000
|
|
13 9PX 0.00000 0.00000 -4.57669 0.00000 0.00000
|
|
14 9PY -8.80144 -4.57669 0.00000 0.00000 -2.04223
|
|
15 9PZ 0.00000 0.00000 0.00000 -8.49477 0.00000
|
|
16 10PX 0.00000 0.00000 2.09048 0.00000 0.00000
|
|
17 10PY -22.43243 2.09048 0.00000 0.00000 5.24653
|
|
18 10PZ 0.00000 0.00000 0.00000 -9.51795 0.00000
|
|
19 11PX 0.00000 0.00000 -0.01482 0.00000 0.00000
|
|
20 11PY 0.48032 -0.01482 0.00000 0.00000 -0.91744
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.26494 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.03572 0.00000
|
|
23 12D+1 0.00000 0.00000 0.01223 0.00000 0.00000
|
|
24 12D-1 -0.02743 0.01223 0.00000 0.00000 -0.01945
|
|
25 12D+2 -0.01612 -0.01674 0.00000 0.00000 -0.03705
|
|
26 12D-2 0.00000 0.00000 -0.01674 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.15316 0.00000
|
|
28 13D+1 0.00000 0.00000 0.10292 0.00000 0.00000
|
|
29 13D-1 0.11557 0.10292 0.00000 0.00000 0.14732
|
|
30 13D+2 -0.01932 -0.07434 0.00000 0.00000 0.26709
|
|
31 13D-2 0.00000 0.00000 -0.07434 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -3.14723 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.08718 0.00000 0.00000
|
|
34 14D-1 2.00676 -0.08718 0.00000 0.00000 0.02149
|
|
35 14D+2 5.94697 6.15392 0.00000 0.00000 -0.22777
|
|
36 14D-2 0.00000 0.00000 6.15392 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 -2.27239 0.00000
|
|
38 15D+1 0.00000 0.00000 -0.75677 0.00000 0.00000
|
|
39 15D-1 -0.38211 -0.75677 0.00000 0.00000 2.53819
|
|
40 15D+2 6.86840 3.37308 0.00000 0.00000 -1.88502
|
|
41 15D-2 0.00000 0.00000 3.37308 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.05001 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.01871 0.00000 0.00000
|
|
44 16F-1 -0.04407 -0.01871 0.00000 0.00000 0.01376
|
|
45 16F+2 0.04424 0.02897 0.00000 0.00000 -0.00469
|
|
46 16F-2 0.00000 0.00000 0.02897 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 0.06170 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.87896 0.00000
|
|
50 17F+1 0.00000 0.00000 0.32043 0.00000 0.00000
|
|
51 17F-1 0.48641 0.32043 0.00000 0.00000 -0.09128
|
|
52 17F+2 -0.57746 -0.43312 0.00000 0.00000 -0.07101
|
|
53 17F-2 0.00000 0.00000 -0.43312 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 -1.23238 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 2.48865 0.00000
|
|
57 18F+1 0.00000 0.00000 2.79014 0.00000 0.00000
|
|
58 18F-1 -0.57746 2.79014 0.00000 0.00000 -0.32904
|
|
59 18F+2 -1.08870 -1.09770 0.00000 0.00000 1.15929
|
|
60 18F-2 0.00000 0.00000 -1.09770 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 -2.83064 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.01039 0.00000
|
|
64 19G+1 0.00000 0.00000 -0.02534 0.00000 0.00000
|
|
65 19G-1 0.00622 -0.02534 0.00000 0.00000 -0.02065
|
|
66 19G+2 -0.01403 -0.00102 0.00000 0.00000 0.01463
|
|
67 19G-2 0.00000 0.00000 -0.00102 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 0.04545 0.00000
|
|
70 19G+4 -0.01603 -0.00187 0.00000 0.00000 -0.01674
|
|
71 19G-4 0.00000 0.00000 0.00187 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 -0.10546 0.00000
|
|
73 20G+1 0.00000 0.00000 0.12452 0.00000 0.00000
|
|
74 20G-1 -0.35799 0.12452 0.00000 0.00000 0.25738
|
|
75 20G+2 -0.16613 -0.39372 0.00000 0.00000 -0.06439
|
|
76 20G-2 0.00000 0.00000 -0.39372 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 0.70507 0.00000
|
|
79 20G+4 -0.18664 0.15889 0.00000 0.00000 0.34108
|
|
80 20G-4 0.00000 0.00000 -0.15889 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 -0.02680 0.00000
|
|
82 21H+1 0.00000 0.00000 -0.03800 0.00000 0.00000
|
|
83 21H-1 -0.02115 -0.03800 0.00000 0.00000 0.00345
|
|
84 21H+2 0.03353 0.03787 0.00000 0.00000 -0.02523
|
|
85 21H-2 0.00000 0.00000 0.03787 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 -0.03228 0.00000
|
|
88 21H+4 0.00494 -0.04582 0.00000 0.00000 -0.03994
|
|
89 21H-4 0.00000 0.00000 0.04582 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.07770 0.00000 0.00000
|
|
91 21H-5 -0.06145 -0.07770 0.00000 0.00000 0.03007
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 -0.01252 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.03565 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 -0.01928 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.37657 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 -1.05920 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 1.28090 0.00000
|
|
98 7S 0.00000 0.00000 0.00000 -3.86348 0.00000
|
|
99 8PX 0.00000 0.00000 -0.00322 0.00000 0.00000
|
|
100 8PY 0.02407 -0.00322 0.00000 0.00000 -0.01932
|
|
101 8PZ 0.00000 0.00000 0.00000 -0.00347 0.00000
|
|
102 9PX 0.00000 0.00000 -0.00336 0.00000 0.00000
|
|
103 9PY -0.04949 -0.00336 0.00000 0.00000 0.04245
|
|
104 9PZ 0.00000 0.00000 0.00000 0.01164 0.00000
|
|
105 10PX 0.00000 0.00000 -0.09539 0.00000 0.00000
|
|
106 10PY 0.11202 -0.09539 0.00000 0.00000 -0.07102
|
|
107 10PZ 0.00000 0.00000 0.00000 0.01330 0.00000
|
|
108 11PX 0.00000 0.00000 0.61725 0.00000 0.00000
|
|
109 11PY -1.25380 0.61725 0.00000 0.00000 0.93924
|
|
110 11PZ 0.00000 0.00000 0.00000 0.07950 0.00000
|
|
111 12PX 0.00000 0.00000 -2.07319 0.00000 0.00000
|
|
112 12PY 3.50753 -2.07319 0.00000 0.00000 -2.49211
|
|
113 12PZ 0.00000 0.00000 0.00000 1.78118 0.00000
|
|
114 13PX 0.00000 0.00000 -0.27562 0.00000 0.00000
|
|
115 13PY 0.28961 -0.27562 0.00000 0.00000 -0.12199
|
|
116 13PZ 0.00000 0.00000 0.00000 0.72923 0.00000
|
|
117 14D 0 0.00000 0.00000 0.00000 -0.85371 0.00000
|
|
118 14D+1 0.00000 0.00000 2.24569 0.00000 0.00000
|
|
119 14D-1 -3.31609 2.24569 0.00000 0.00000 2.10858
|
|
120 14D+2 -0.36332 0.01653 0.00000 0.00000 0.00656
|
|
121 14D-2 0.00000 0.00000 0.01653 0.00000 0.00000
|
|
122 15D 0 0.00000 0.00000 0.00000 -0.31600 0.00000
|
|
123 15D+1 0.00000 0.00000 -0.14947 0.00000 0.00000
|
|
124 15D-1 0.77519 -0.14947 0.00000 0.00000 -0.50507
|
|
125 15D+2 0.13325 0.00487 0.00000 0.00000 -0.03889
|
|
126 15D-2 0.00000 0.00000 0.00487 0.00000 0.00000
|
|
127 16D 0 0.00000 0.00000 0.00000 -0.00071 0.00000
|
|
128 16D+1 0.00000 0.00000 0.04127 0.00000 0.00000
|
|
129 16D-1 -0.02511 0.04127 0.00000 0.00000 0.00650
|
|
130 16D+2 -0.01082 0.01125 0.00000 0.00000 -0.02093
|
|
131 16D-2 0.00000 0.00000 0.01125 0.00000 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 -0.02760 0.00000
|
|
133 17D+1 0.00000 0.00000 0.00468 0.00000 0.00000
|
|
134 17D-1 0.06291 0.00468 0.00000 0.00000 -0.04015
|
|
135 17D+2 0.01198 0.00291 0.00000 0.00000 -0.00773
|
|
136 17D-2 0.00000 0.00000 0.00291 0.00000 0.00000
|
|
137 18F 0 0.00000 0.00000 0.00000 0.29561 0.00000
|
|
138 18F+1 0.00000 0.00000 -1.53485 0.00000 0.00000
|
|
139 18F-1 1.71244 -1.53485 0.00000 0.00000 -0.75376
|
|
140 18F+2 0.25318 -0.16123 0.00000 0.00000 0.23173
|
|
141 18F-2 0.00000 0.00000 -0.16123 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.07702 0.00000
|
|
144 19F 0 0.00000 0.00000 0.00000 0.03473 0.00000
|
|
145 19F+1 0.00000 0.00000 0.26902 0.00000 0.00000
|
|
146 19F-1 -0.18920 0.26902 0.00000 0.00000 0.02006
|
|
147 19F+2 -0.07785 0.07566 0.00000 0.00000 -0.11793
|
|
148 19F-2 0.00000 0.00000 0.07566 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 -0.07932 0.00000
|
|
151 20F 0 0.00000 0.00000 0.00000 -0.01373 0.00000
|
|
152 20F+1 0.00000 0.00000 -0.04594 0.00000 0.00000
|
|
153 20F-1 0.03883 -0.04594 0.00000 0.00000 0.00340
|
|
154 20F+2 0.01980 -0.01579 0.00000 0.00000 0.02610
|
|
155 20F-2 0.00000 0.00000 -0.01579 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.01723 0.00000
|
|
158 21G 0 0.00000 0.00000 0.00000 -0.13067 0.00000
|
|
159 21G+1 0.00000 0.00000 0.13171 0.00000 0.00000
|
|
160 21G-1 -0.17346 0.13171 0.00000 0.00000 0.17970
|
|
161 21G+2 0.04667 -0.01201 0.00000 0.00000 0.06092
|
|
162 21G-2 0.00000 0.00000 -0.01201 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.10851 0.00000
|
|
165 21G+4 0.00217 -0.03439 0.00000 0.00000 -0.10228
|
|
166 21G-4 0.00000 0.00000 0.03439 0.00000 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 0.02446 0.00000
|
|
168 22G+1 0.00000 0.00000 -0.01951 0.00000 0.00000
|
|
169 22G-1 0.02619 -0.01951 0.00000 0.00000 -0.02765
|
|
170 22G+2 -0.00552 0.00133 0.00000 0.00000 -0.00903
|
|
171 22G-2 0.00000 0.00000 0.00133 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 -0.01795 0.00000
|
|
174 22G+4 -0.00047 0.00739 0.00000 0.00000 0.02076
|
|
175 22G-4 0.00000 0.00000 -0.00739 0.00000 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 -0.00220 0.00000
|
|
177 23H+1 0.00000 0.00000 -0.02723 0.00000 0.00000
|
|
178 23H-1 0.04080 -0.02723 0.00000 0.00000 -0.01794
|
|
179 23H+2 0.00123 -0.00693 0.00000 0.00000 0.00426
|
|
180 23H-2 0.00000 0.00000 -0.00693 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 -0.00282 0.00000
|
|
183 23H+4 0.00006 0.00182 0.00000 0.00000 0.00602
|
|
184 23H-4 0.00000 0.00000 -0.00182 0.00000 0.00000
|
|
185 23H+5 0.00000 0.00000 0.00038 0.00000 0.00000
|
|
186 23H-5 0.00038 -0.00038 0.00000 0.00000 0.00031
|
|
187 3 H 1S 0.04579 -0.00534 0.00000 -0.01860 0.03292
|
|
188 2S -0.60263 -0.42145 0.00000 0.64727 -0.40485
|
|
189 3S 11.59900 6.21152 0.00000 -11.74735 -1.54205
|
|
190 4S 23.09776 3.43267 0.00000 -17.59501 1.47458
|
|
191 5S -2.09064 0.27093 0.00000 -0.79158 0.88160
|
|
192 6PX 0.00000 0.00000 -0.01427 0.00000 0.00000
|
|
193 6PY 0.00176 0.00165 0.00000 0.00856 -0.03335
|
|
194 6PZ 0.00033 0.01431 0.00000 -0.00438 0.01076
|
|
195 7PX 0.00000 0.00000 0.14448 0.00000 0.00000
|
|
196 7PY 0.08329 0.05747 0.00000 -0.16375 0.26285
|
|
197 7PZ -0.04567 -0.14471 0.00000 0.04050 -0.08162
|
|
198 8PX 0.00000 0.00000 -1.20706 0.00000 0.00000
|
|
199 8PY -3.84212 -2.13996 0.00000 4.26641 -0.30128
|
|
200 8PZ 1.37250 1.90926 0.00000 -1.14219 0.20726
|
|
201 9PX 0.00000 0.00000 -3.99907 0.00000 0.00000
|
|
202 9PY -8.17466 -1.98099 0.00000 7.91303 -2.99273
|
|
203 9PZ 4.37139 3.22464 0.00000 -1.66206 -0.93002
|
|
204 10D 0 0.00873 -0.00191 0.00000 -0.01097 -0.00295
|
|
205 10D+1 0.00000 0.00000 0.01349 0.00000 0.00000
|
|
206 10D-1 0.01185 0.00415 0.00000 -0.00899 0.00776
|
|
207 10D+2 0.01243 0.01970 0.00000 -0.02392 -0.01770
|
|
208 10D-2 0.00000 0.00000 0.00848 0.00000 0.00000
|
|
209 11D 0 -0.13065 -0.00945 0.00000 0.15174 0.06519
|
|
210 11D+1 0.00000 0.00000 -0.09815 0.00000 0.00000
|
|
211 11D-1 -0.20316 -0.11631 0.00000 0.15534 0.01371
|
|
212 11D+2 -0.24034 -0.17680 0.00000 0.32119 0.17760
|
|
213 11D-2 0.00000 0.00000 0.00380 0.00000 0.00000
|
|
214 12D 0 -0.27775 0.20560 0.00000 1.06009 -0.87002
|
|
215 12D+1 0.00000 0.00000 -0.26924 0.00000 0.00000
|
|
216 12D-1 -1.35749 -2.20648 0.00000 0.55307 -0.49713
|
|
217 12D+2 -1.49780 -0.43303 0.00000 1.74268 -1.64059
|
|
218 12D-2 0.00000 0.00000 2.60645 0.00000 0.00000
|
|
219 13F 0 -0.01662 0.00789 0.00000 0.00718 0.00951
|
|
220 13F+1 0.00000 0.00000 -0.00110 0.00000 0.00000
|
|
221 13F-1 0.00797 0.00572 0.00000 -0.00183 -0.00793
|
|
222 13F+2 -0.00907 -0.00029 0.00000 0.01454 0.00412
|
|
223 13F-2 0.00000 0.00000 0.00408 0.00000 0.00000
|
|
224 13F+3 0.00000 0.00000 -0.01222 0.00000 0.00000
|
|
225 13F-3 0.00994 0.00166 0.00000 -0.01405 -0.00921
|
|
226 14F 0 -0.04176 -0.18771 0.00000 0.06579 -0.10666
|
|
227 14F+1 0.00000 0.00000 0.05983 0.00000 0.00000
|
|
228 14F-1 -0.04410 -0.15135 0.00000 -0.17618 0.11866
|
|
229 14F+2 -0.15739 -0.20451 0.00000 0.04776 -0.06916
|
|
230 14F-2 0.00000 0.00000 0.14496 0.00000 0.00000
|
|
231 14F+3 0.00000 0.00000 0.38499 0.00000 0.00000
|
|
232 14F-3 0.08876 0.05373 0.00000 -0.19780 0.13236
|
|
233 15G 0 -0.00323 -0.00975 0.00000 -0.00405 0.00216
|
|
234 15G+1 0.00000 0.00000 0.00487 0.00000 0.00000
|
|
235 15G-1 0.00673 0.00604 0.00000 -0.00823 0.00899
|
|
236 15G+2 -0.00476 -0.00847 0.00000 -0.00925 0.00757
|
|
237 15G-2 0.00000 0.00000 -0.00491 0.00000 0.00000
|
|
238 15G+3 0.00000 0.00000 0.01377 0.00000 0.00000
|
|
239 15G-3 0.00973 0.00793 0.00000 -0.00657 0.00480
|
|
240 15G+4 0.00237 0.00197 0.00000 -0.01397 0.00785
|
|
241 15G-4 0.00000 0.00000 -0.02149 0.00000 0.00000
|
|
242 4 H 1S -0.02290 0.00267 -0.00463 -0.01860 -0.01646
|
|
243 2S 0.30131 0.21072 -0.36498 0.64727 0.20242
|
|
244 3S -5.79950 -3.10576 5.37933 -11.74735 0.77103
|
|
245 4S -11.54888 -1.71634 2.97278 -17.59501 -0.73729
|
|
246 5S 1.04532 -0.13546 0.23463 -0.79158 -0.44080
|
|
247 6PX 0.00340 -0.00689 -0.00233 0.00742 0.00950
|
|
248 6PY 0.00764 -0.01029 -0.00689 -0.00428 -0.01690
|
|
249 6PZ -0.00016 -0.00715 0.01239 -0.00438 -0.00538
|
|
250 7PX -0.03804 0.03768 0.07922 -0.14182 -0.09444
|
|
251 7PY 0.01741 0.12273 0.03768 0.08188 0.09928
|
|
252 7PZ 0.02284 0.07235 -0.12532 0.04050 0.04081
|
|
253 8PX 1.60005 0.40395 -1.90673 3.69482 -0.03896
|
|
254 8PY -1.07075 -1.44029 0.40395 -2.13320 -0.36876
|
|
255 8PZ -0.68625 -0.95463 1.65347 -1.14219 -0.10363
|
|
256 9PX 2.78579 -0.87386 -2.48551 6.85288 1.45637
|
|
257 9PY -3.34953 -3.49455 -0.87386 -3.95651 -0.47022
|
|
258 9PZ -2.18569 -1.61232 2.79262 -1.66206 0.46501
|
|
259 10D 0 -0.00437 0.00095 -0.00165 -0.01097 0.00147
|
|
260 10D+1 -0.00847 0.00404 0.00648 -0.00778 -0.01932
|
|
261 10D-1 -0.00283 0.01115 0.00404 0.00449 -0.02570
|
|
262 10D+2 -0.00486 0.01129 -0.00485 0.01196 -0.00281
|
|
263 10D-2 -0.00998 -0.00485 0.01689 -0.02071 0.00859
|
|
264 11D 0 0.06533 0.00472 -0.00818 0.15174 -0.03260
|
|
265 11D+1 0.10047 0.00786 -0.11177 0.13453 0.06920
|
|
266 11D-1 -0.02914 -0.10269 0.00786 -0.07767 0.13357
|
|
267 11D+2 -0.00949 -0.04135 0.07820 -0.16059 0.05812
|
|
268 11D-2 0.13328 0.07820 -0.13165 0.27816 -0.06898
|
|
269 12D 0 0.13888 -0.10280 0.17806 1.06009 0.43501
|
|
270 12D+1 0.40699 0.83885 -1.72217 0.47897 -0.24886
|
|
271 12D-1 -0.65257 -0.75355 0.83885 -0.27654 -0.92816
|
|
272 12D+2 0.08833 1.84658 1.31614 -0.87134 -0.31978
|
|
273 12D-2 0.91575 1.31614 0.32684 1.50921 0.76257
|
|
274 13F 0 0.00831 -0.00394 0.00683 0.00718 -0.00475
|
|
275 13F+1 -0.00520 -0.00295 0.00402 -0.00158 0.00500
|
|
276 13F-1 -0.00103 0.00061 -0.00295 0.00091 0.00072
|
|
277 13F+2 -0.00655 0.00298 0.00189 -0.00727 -0.00312
|
|
278 13F-2 0.00145 0.00189 0.00080 0.01260 -0.00418
|
|
279 13F+3 0.00004 0.01059 0.00611 0.00000 -0.00572
|
|
280 13F-3 -0.00497 -0.00083 0.00143 -0.01405 0.00460
|
|
281 14F 0 0.02088 0.09385 -0.16256 0.06579 0.05333
|
|
282 14F+1 0.03501 0.09144 -0.09856 -0.15258 -0.06135
|
|
283 14F-1 0.01653 0.00703 0.09144 0.08809 0.01239
|
|
284 14F+2 0.03320 0.05759 0.15133 -0.02388 0.04111
|
|
285 14F-2 0.11004 0.15133 -0.11714 0.04136 0.06366
|
|
286 14F+3 -0.10043 -0.33341 -0.19249 0.00000 0.00530
|
|
287 14F-3 -0.04438 -0.02687 0.04654 -0.19780 -0.06618
|
|
288 15G 0 0.00162 0.00487 -0.00844 -0.00405 -0.00108
|
|
289 15G+1 -0.00156 -0.00050 0.00574 -0.00713 -0.00357
|
|
290 15G-1 0.00403 0.00516 -0.00050 0.00411 0.00282
|
|
291 15G+2 -0.00192 -0.00580 0.00154 0.00462 0.00119
|
|
292 15G-2 0.00164 0.00154 -0.00758 -0.00801 -0.00368
|
|
293 15G+3 -0.00375 -0.01192 -0.00688 0.00000 -0.00348
|
|
294 15G-3 -0.00487 -0.00397 0.00687 -0.00657 -0.00240
|
|
295 15G+4 0.00725 0.01661 0.00845 0.00698 0.00264
|
|
296 15G-4 -0.00282 -0.00845 -0.00685 0.01210 0.00301
|
|
297 5 H 1S -0.02290 0.00267 0.00463 -0.01860 -0.01646
|
|
298 2S 0.30131 0.21072 0.36498 0.64727 0.20242
|
|
299 3S -5.79950 -3.10576 -5.37933 -11.74735 0.77103
|
|
300 4S -11.54888 -1.71634 -2.97278 -17.59501 -0.73729
|
|
301 5S 1.04532 -0.13546 -0.23463 -0.79158 -0.44080
|
|
302 6PX -0.00340 0.00689 -0.00233 -0.00742 -0.00950
|
|
303 6PY 0.00764 -0.01029 0.00689 -0.00428 -0.01690
|
|
304 6PZ -0.00016 -0.00715 -0.01239 -0.00438 -0.00538
|
|
305 7PX 0.03804 -0.03768 0.07922 0.14182 0.09444
|
|
306 7PY 0.01741 0.12273 -0.03768 0.08188 0.09928
|
|
307 7PZ 0.02284 0.07235 0.12532 0.04050 0.04081
|
|
308 8PX -1.60005 -0.40395 -1.90673 -3.69482 0.03896
|
|
309 8PY -1.07075 -1.44029 -0.40395 -2.13320 -0.36876
|
|
310 8PZ -0.68625 -0.95463 -1.65347 -1.14219 -0.10363
|
|
311 9PX -2.78579 0.87386 -2.48551 -6.85288 -1.45637
|
|
312 9PY -3.34953 -3.49455 0.87386 -3.95651 -0.47022
|
|
313 9PZ -2.18569 -1.61232 -2.79262 -1.66206 0.46501
|
|
314 10D 0 -0.00437 0.00095 0.00165 -0.01097 0.00147
|
|
315 10D+1 0.00847 -0.00404 0.00648 0.00778 0.01932
|
|
316 10D-1 -0.00283 0.01115 -0.00404 0.00449 -0.02570
|
|
317 10D+2 -0.00486 0.01129 0.00485 0.01196 -0.00281
|
|
318 10D-2 0.00998 0.00485 0.01689 0.02071 -0.00859
|
|
319 11D 0 0.06533 0.00472 0.00818 0.15174 -0.03260
|
|
320 11D+1 -0.10047 -0.00786 -0.11177 -0.13453 -0.06920
|
|
321 11D-1 -0.02914 -0.10269 -0.00786 -0.07767 0.13357
|
|
322 11D+2 -0.00949 -0.04135 -0.07820 -0.16059 0.05812
|
|
323 11D-2 -0.13328 -0.07820 -0.13165 -0.27816 0.06898
|
|
324 12D 0 0.13888 -0.10280 -0.17806 1.06009 0.43501
|
|
325 12D+1 -0.40699 -0.83885 -1.72217 -0.47897 0.24886
|
|
326 12D-1 -0.65257 -0.75355 -0.83885 -0.27654 -0.92816
|
|
327 12D+2 0.08833 1.84658 -1.31614 -0.87134 -0.31978
|
|
328 12D-2 -0.91575 -1.31614 0.32684 -1.50921 -0.76257
|
|
329 13F 0 0.00831 -0.00394 -0.00683 0.00718 -0.00475
|
|
330 13F+1 0.00520 0.00295 0.00402 0.00158 -0.00500
|
|
331 13F-1 -0.00103 0.00061 0.00295 0.00091 0.00072
|
|
332 13F+2 -0.00655 0.00298 -0.00189 -0.00727 -0.00312
|
|
333 13F-2 -0.00145 -0.00189 0.00080 -0.01260 0.00418
|
|
334 13F+3 -0.00004 -0.01059 0.00611 0.00000 0.00572
|
|
335 13F-3 -0.00497 -0.00083 -0.00143 -0.01405 0.00460
|
|
336 14F 0 0.02088 0.09385 0.16256 0.06579 0.05333
|
|
337 14F+1 -0.03501 -0.09144 -0.09856 0.15258 0.06135
|
|
338 14F-1 0.01653 0.00703 -0.09144 0.08809 0.01239
|
|
339 14F+2 0.03320 0.05759 -0.15133 -0.02388 0.04111
|
|
340 14F-2 -0.11004 -0.15133 -0.11714 -0.04136 -0.06366
|
|
341 14F+3 0.10043 0.33341 -0.19249 0.00000 -0.00530
|
|
342 14F-3 -0.04438 -0.02687 -0.04654 -0.19780 -0.06618
|
|
343 15G 0 0.00162 0.00487 0.00844 -0.00405 -0.00108
|
|
344 15G+1 0.00156 0.00050 0.00574 0.00713 0.00357
|
|
345 15G-1 0.00403 0.00516 0.00050 0.00411 0.00282
|
|
346 15G+2 -0.00192 -0.00580 -0.00154 0.00462 0.00119
|
|
347 15G-2 -0.00164 -0.00154 -0.00758 0.00801 0.00368
|
|
348 15G+3 0.00375 0.01192 -0.00688 0.00000 0.00348
|
|
349 15G-3 -0.00487 -0.00397 -0.00687 -0.00657 -0.00240
|
|
350 15G+4 0.00725 0.01661 -0.00845 0.00698 0.00264
|
|
351 15G-4 0.00282 0.00845 -0.00685 -0.01210 -0.00301
|
|
86 87 88 89 90
|
|
(E)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 2.11083 2.19993 2.19993 2.22515 2.31154
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00603 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.04739 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.29787 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 2.19871 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 4.90828 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 6.92002 0.00000
|
|
7 7PX 0.13273 0.10563 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.10563 0.00000 0.00371
|
|
9 7PZ 0.00000 0.00000 0.00000 0.14051 0.00000
|
|
10 8PX -0.17226 -1.33651 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 1.33651 0.00000 0.60114
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.21901 0.00000
|
|
13 9PX -2.04223 15.09998 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -15.09998 0.00000 -7.87014
|
|
15 9PZ 0.00000 0.00000 0.00000 2.10456 0.00000
|
|
16 10PX 5.24653 19.78804 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -19.78804 0.00000 -8.61018
|
|
18 10PZ 0.00000 0.00000 0.00000 8.28538 0.00000
|
|
19 11PX -0.91744 0.55250 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 -0.55250 0.00000 -0.68154
|
|
21 11PZ 0.00000 0.00000 0.00000 0.16072 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.03246 0.00000
|
|
23 12D+1 -0.01945 -0.00701 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00701 0.00000 -0.02159
|
|
25 12D+2 0.00000 0.00000 -0.02355 0.00000 -0.02467
|
|
26 12D-2 -0.03705 0.02355 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.17459 0.00000
|
|
28 13D+1 0.14732 0.08965 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.08965 0.00000 0.11696
|
|
30 13D+2 0.00000 0.00000 0.09857 0.00000 0.16125
|
|
31 13D-2 0.26709 -0.09857 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.53886 0.00000
|
|
33 14D+1 0.02149 -5.77942 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 5.77942 0.00000 0.79276
|
|
35 14D+2 0.00000 0.00000 3.75120 0.00000 1.37108
|
|
36 14D-2 -0.22777 -3.75120 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.87490 0.00000
|
|
38 15D+1 2.53819 -8.24052 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 8.24052 0.00000 0.22488
|
|
40 15D+2 0.00000 0.00000 1.82551 0.00000 0.61537
|
|
41 15D-2 -1.88502 -1.82551 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.04246 0.00000
|
|
43 16F+1 0.01376 0.01081 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.01081 0.00000 -0.06013
|
|
45 16F+2 0.00000 0.00000 0.01772 0.00000 -0.03285
|
|
46 16F-2 -0.00469 -0.01772 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 -0.00591 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.26545 0.00000
|
|
50 17F+1 -0.09128 -0.30243 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.30243 0.00000 0.57763
|
|
52 17F+2 0.00000 0.00000 -0.46119 0.00000 0.08859
|
|
53 17F-2 -0.07101 0.46119 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 -0.10144 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.06364 0.00000
|
|
57 18F+1 -0.32904 -2.88815 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 2.88815 0.00000 -0.47613
|
|
59 18F+2 0.00000 0.00000 -0.74281 0.00000 -0.38295
|
|
60 18F-2 1.15929 0.74281 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 1.34133 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.01549 0.00000
|
|
64 19G+1 -0.02065 0.03547 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.03547 0.00000 -0.01691
|
|
66 19G+2 0.00000 0.00000 0.01746 0.00000 -0.02116
|
|
67 19G-2 0.01463 -0.01746 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 0.01019 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.03713 0.00000 -0.02137
|
|
71 19G-4 0.01674 -0.03713 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.41612 0.00000
|
|
73 20G+1 0.25738 0.49464 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.49464 0.00000 -0.09375
|
|
75 20G+2 0.00000 0.00000 -0.21545 0.00000 -0.01688
|
|
76 20G-2 -0.06439 0.21545 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 -0.41571 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.81698 0.00000 -0.40126
|
|
80 20G-4 -0.34108 -0.81698 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.01249 0.00000
|
|
82 21H+1 0.00345 -0.01470 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.01470 0.00000 -0.00621
|
|
84 21H+2 0.00000 0.00000 0.03891 0.00000 -0.00773
|
|
85 21H-2 -0.02523 -0.03891 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.04045 0.00000
|
|
88 21H+4 0.00000 0.00000 0.09868 0.00000 0.02190
|
|
89 21H-4 0.03994 0.09868 0.00000 0.00000 0.00000
|
|
90 21H+5 -0.03007 0.00464 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00464 0.00000 0.02111
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.01521 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 -0.05897 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 -0.02734 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 -0.85514 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 3.20846 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 -4.07403 0.00000
|
|
98 7S 0.00000 0.00000 0.00000 -4.69355 0.00000
|
|
99 8PX -0.01932 0.00956 0.00000 0.00000 0.00000
|
|
100 8PY 0.00000 0.00000 -0.00956 0.00000 -0.01049
|
|
101 8PZ 0.00000 0.00000 0.00000 0.02082 0.00000
|
|
102 9PX 0.04245 -0.01160 0.00000 0.00000 0.00000
|
|
103 9PY 0.00000 0.00000 0.01160 0.00000 0.02802
|
|
104 9PZ 0.00000 0.00000 0.00000 -0.06470 0.00000
|
|
105 10PX -0.07102 0.11492 0.00000 0.00000 0.00000
|
|
106 10PY 0.00000 0.00000 -0.11492 0.00000 0.01328
|
|
107 10PZ 0.00000 0.00000 0.00000 -0.05270 0.00000
|
|
108 11PX 0.93924 -0.96452 0.00000 0.00000 0.00000
|
|
109 11PY 0.00000 0.00000 0.96452 0.00000 0.13587
|
|
110 11PZ 0.00000 0.00000 0.00000 -0.87300 0.00000
|
|
111 12PX -2.49211 3.60387 0.00000 0.00000 0.00000
|
|
112 12PY 0.00000 0.00000 -3.60387 0.00000 0.48493
|
|
113 12PZ 0.00000 0.00000 0.00000 5.15405 0.00000
|
|
114 13PX -0.12199 0.11158 0.00000 0.00000 0.00000
|
|
115 13PY 0.00000 0.00000 -0.11158 0.00000 0.02890
|
|
116 13PZ 0.00000 0.00000 0.00000 0.88130 0.00000
|
|
117 14D 0 0.00000 0.00000 0.00000 -2.20355 0.00000
|
|
118 14D+1 2.10858 -3.05043 0.00000 0.00000 0.00000
|
|
119 14D-1 0.00000 0.00000 3.05043 0.00000 -0.10406
|
|
120 14D+2 0.00000 0.00000 -0.00134 0.00000 0.54992
|
|
121 14D-2 0.00656 0.00134 0.00000 0.00000 0.00000
|
|
122 15D 0 0.00000 0.00000 0.00000 0.08387 0.00000
|
|
123 15D+1 -0.50507 0.16781 0.00000 0.00000 0.00000
|
|
124 15D-1 0.00000 0.00000 -0.16781 0.00000 -0.37050
|
|
125 15D+2 0.00000 0.00000 0.04719 0.00000 -0.22586
|
|
126 15D-2 -0.03889 -0.04719 0.00000 0.00000 0.00000
|
|
127 16D 0 0.00000 0.00000 0.00000 0.04918 0.00000
|
|
128 16D+1 0.00650 -0.05188 0.00000 0.00000 0.00000
|
|
129 16D-1 0.00000 0.00000 0.05188 0.00000 0.01715
|
|
130 16D+2 0.00000 0.00000 -0.01382 0.00000 0.01734
|
|
131 16D-2 -0.02093 0.01382 0.00000 0.00000 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 0.00990 0.00000
|
|
133 17D+1 -0.04015 -0.00871 0.00000 0.00000 0.00000
|
|
134 17D-1 0.00000 0.00000 0.00871 0.00000 -0.04376
|
|
135 17D+2 0.00000 0.00000 0.00426 0.00000 -0.02030
|
|
136 17D-2 -0.00773 -0.00426 0.00000 0.00000 0.00000
|
|
137 18F 0 0.00000 0.00000 0.00000 0.71982 0.00000
|
|
138 18F+1 -0.75376 1.74554 0.00000 0.00000 0.00000
|
|
139 18F-1 0.00000 0.00000 -1.74554 0.00000 0.07816
|
|
140 18F+2 0.00000 0.00000 0.07698 0.00000 -0.55982
|
|
141 18F-2 0.23173 -0.07698 0.00000 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 -0.20888 0.00000
|
|
144 19F 0 0.00000 0.00000 0.00000 -0.11163 0.00000
|
|
145 19F+1 0.02006 -0.31696 0.00000 0.00000 0.00000
|
|
146 19F-1 0.00000 0.00000 0.31696 0.00000 0.06546
|
|
147 19F+2 0.00000 0.00000 -0.09518 0.00000 0.19566
|
|
148 19F-2 -0.11793 0.09518 0.00000 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 0.06068 0.00000
|
|
151 20F 0 0.00000 0.00000 0.00000 0.02014 0.00000
|
|
152 20F+1 0.00340 0.04412 0.00000 0.00000 0.00000
|
|
153 20F-1 0.00000 0.00000 -0.04412 0.00000 -0.03702
|
|
154 20F+2 0.00000 0.00000 0.02639 0.00000 -0.05196
|
|
155 20F-2 0.02610 -0.02639 0.00000 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 -0.01588 0.00000
|
|
158 21G 0 0.00000 0.00000 0.00000 0.04178 0.00000
|
|
159 21G+1 0.17970 -0.09095 0.00000 0.00000 0.00000
|
|
160 21G-1 0.00000 0.00000 0.09095 0.00000 -0.12395
|
|
161 21G+2 0.00000 0.00000 0.12788 0.00000 -0.24732
|
|
162 21G-2 0.06092 -0.12788 0.00000 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 -0.09088 0.00000
|
|
165 21G+4 0.00000 0.00000 0.03328 0.00000 0.05577
|
|
166 21G-4 0.10228 0.03328 0.00000 0.00000 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 -0.01645 0.00000
|
|
168 22G+1 -0.02765 0.01753 0.00000 0.00000 0.00000
|
|
169 22G-1 0.00000 0.00000 -0.01753 0.00000 0.01247
|
|
170 22G+2 0.00000 0.00000 -0.01793 0.00000 0.03585
|
|
171 22G-2 -0.00903 0.01793 0.00000 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.01282 0.00000
|
|
174 22G+4 0.00000 0.00000 -0.00683 0.00000 -0.00974
|
|
175 22G-4 -0.02076 -0.00683 0.00000 0.00000 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 0.01981 0.00000
|
|
177 23H+1 -0.01794 0.02037 0.00000 0.00000 0.00000
|
|
178 23H-1 0.00000 0.00000 -0.02037 0.00000 0.00938
|
|
179 23H+2 0.00000 0.00000 -0.00790 0.00000 0.00020
|
|
180 23H-2 0.00426 0.00790 0.00000 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 -0.00324 0.00000
|
|
183 23H+4 0.00000 0.00000 -0.00100 0.00000 -0.00126
|
|
184 23H-4 -0.00602 -0.00100 0.00000 0.00000 0.00000
|
|
185 23H+5 -0.00031 -0.00036 0.00000 0.00000 0.00000
|
|
186 23H-5 0.00000 0.00000 -0.00036 0.00000 -0.00029
|
|
187 3 H 1S 0.00000 0.00000 0.00705 -0.01552 0.01593
|
|
188 2S 0.00000 0.00000 -0.68771 0.23861 -0.45804
|
|
189 3S 0.00000 0.00000 14.69250 1.52533 5.02304
|
|
190 4S 0.00000 0.00000 20.88473 -2.56154 9.63106
|
|
191 5S 0.00000 0.00000 -0.75909 -0.35137 0.03986
|
|
192 6PX -0.01142 -0.00877 0.00000 0.00000 0.00000
|
|
193 6PY 0.00000 0.00000 0.01748 0.00512 -0.01223
|
|
194 6PZ 0.00000 0.00000 0.00755 -0.00908 -0.01451
|
|
195 7PX 0.04475 0.09934 0.00000 0.00000 0.00000
|
|
196 7PY 0.00000 0.00000 0.02627 -0.06171 0.14161
|
|
197 7PZ 0.00000 0.00000 -0.06568 0.07802 0.02464
|
|
198 8PX -0.39126 -1.00268 0.00000 0.00000 0.00000
|
|
199 8PY 0.00000 0.00000 -4.96598 -0.41467 -2.29252
|
|
200 8PZ 0.00000 0.00000 2.27704 -0.42026 0.37177
|
|
201 9PX 0.37061 -4.21347 0.00000 0.00000 0.00000
|
|
202 9PY 0.00000 0.00000 -8.48206 1.21619 -4.02372
|
|
203 9PZ 0.00000 0.00000 0.89913 -2.24958 3.11475
|
|
204 10D 0 0.00000 0.00000 0.00738 0.01626 0.03925
|
|
205 10D+1 -0.03685 0.02044 0.00000 0.00000 0.00000
|
|
206 10D-1 0.00000 0.00000 0.02263 0.01935 -0.00585
|
|
207 10D+2 0.00000 0.00000 0.04347 -0.00780 0.01041
|
|
208 10D-2 0.00215 0.00412 0.00000 0.00000 0.00000
|
|
209 11D 0 0.00000 0.00000 -0.13520 -0.12013 -0.22186
|
|
210 11D+1 0.17353 -0.12151 0.00000 0.00000 0.00000
|
|
211 11D-1 0.00000 0.00000 -0.29729 -0.09697 -0.01882
|
|
212 11D+2 0.00000 0.00000 -0.48464 -0.01810 -0.11960
|
|
213 11D-2 0.01829 0.02512 0.00000 0.00000 0.00000
|
|
214 12D 0 0.00000 0.00000 -1.13905 0.15331 0.72744
|
|
215 12D+1 -1.07183 -0.12785 0.00000 0.00000 0.00000
|
|
216 12D-1 0.00000 0.00000 -0.97008 1.68379 -1.75712
|
|
217 12D+2 0.00000 0.00000 -1.14277 0.01705 -1.04329
|
|
218 12D-2 0.12049 2.31281 0.00000 0.00000 0.00000
|
|
219 13F 0 0.00000 0.00000 -0.00582 -0.00534 -0.00199
|
|
220 13F+1 0.00361 -0.00289 0.00000 0.00000 0.00000
|
|
221 13F-1 0.00000 0.00000 -0.00094 0.00235 0.01072
|
|
222 13F+2 0.00000 0.00000 -0.01566 -0.00595 0.00463
|
|
223 13F-2 -0.00554 -0.00310 0.00000 0.00000 0.00000
|
|
224 13F+3 0.00661 -0.00992 0.00000 0.00000 0.00000
|
|
225 13F-3 0.00000 0.00000 0.02312 0.00187 0.00669
|
|
226 14F 0 0.00000 0.00000 -0.08921 0.11380 -0.09977
|
|
227 14F+1 -0.02303 0.06870 0.00000 0.00000 0.00000
|
|
228 14F-1 0.00000 0.00000 0.14906 0.08684 -0.13238
|
|
229 14F+2 0.00000 0.00000 -0.08197 0.15884 -0.22058
|
|
230 14F-2 0.07786 0.13528 0.00000 0.00000 0.00000
|
|
231 14F+3 -0.00611 0.34348 0.00000 0.00000 0.00000
|
|
232 14F-3 0.00000 0.00000 0.08797 0.00202 0.05351
|
|
233 15G 0 0.00000 0.00000 0.00449 0.00499 -0.00945
|
|
234 15G+1 0.00076 0.00112 0.00000 0.00000 0.00000
|
|
235 15G-1 0.00000 0.00000 0.00619 -0.00754 0.00808
|
|
236 15G+2 0.00000 0.00000 0.00612 0.00817 -0.01288
|
|
237 15G-2 -0.00094 -0.00688 0.00000 0.00000 0.00000
|
|
238 15G+3 0.00402 0.00814 0.00000 0.00000 0.00000
|
|
239 15G-3 0.00000 0.00000 0.00492 -0.00896 0.01265
|
|
240 15G+4 0.00000 0.00000 0.00492 -0.00230 0.00206
|
|
241 15G-4 -0.00090 -0.02035 0.00000 0.00000 0.00000
|
|
242 4 H 1S 0.02851 -0.00611 -0.00353 -0.01552 -0.00797
|
|
243 2S -0.35061 0.59557 0.34386 0.23861 0.22902
|
|
244 3S -1.33546 -12.72408 -7.34625 1.52533 -2.51152
|
|
245 4S 1.27703 -18.08671 -10.44237 -2.56153 -4.81553
|
|
246 5S 0.76349 0.65739 0.37955 -0.35137 -0.01993
|
|
247 6PX -0.02786 -0.01530 -0.00377 0.00444 0.00371
|
|
248 6PY 0.00950 0.00377 0.01095 -0.00256 -0.00581
|
|
249 6PZ 0.00932 -0.00654 -0.00378 -0.00908 0.00726
|
|
250 7PX 0.20832 0.00513 -0.05439 -0.05344 -0.06454
|
|
251 7PY -0.09444 0.05439 -0.06794 0.03085 0.02982
|
|
252 7PZ -0.07069 0.05688 0.03284 0.07802 -0.01232
|
|
253 8PX -0.32377 3.47381 2.58450 -0.35911 1.12926
|
|
254 8PY -0.03896 -2.58450 -0.48949 0.20733 -0.33658
|
|
255 8PZ 0.17949 -1.97197 -1.13852 -0.42026 -0.18588
|
|
256 9PX -2.15189 5.30817 5.49732 1.05325 2.44918
|
|
257 9PY 1.45637 -5.49732 1.03959 -0.60810 0.21839
|
|
258 9PZ -0.80543 -0.77867 -0.44957 -2.24957 -1.55737
|
|
259 10D 0 -0.00255 -0.00639 -0.00369 0.01626 -0.01963
|
|
260 10D+1 -0.00339 -0.01187 -0.01865 0.01676 0.00194
|
|
261 10D-1 -0.01932 0.01865 -0.00967 -0.00968 -0.00248
|
|
262 10D+2 0.00859 0.02061 0.00778 0.00390 -0.00270
|
|
263 10D-2 -0.01273 -0.03158 -0.02061 -0.00675 -0.00757
|
|
264 11D 0 0.05646 0.11708 0.06760 -0.12013 0.11093
|
|
265 11D+1 0.05366 0.19259 0.18135 -0.08398 0.01592
|
|
266 11D-1 0.06920 -0.18135 0.01681 0.04849 0.00875
|
|
267 11D+2 -0.06898 -0.19898 -0.14000 0.00905 -0.03053
|
|
268 11D-2 0.13777 0.36976 0.19898 -0.01567 0.05142
|
|
269 12D 0 -0.75346 0.98645 0.56953 0.15331 -0.36372
|
|
270 12D+1 -0.64080 0.69560 0.47542 1.45820 0.97182
|
|
271 12D-1 -0.24886 -0.47542 -0.14663 -0.84189 -0.07387
|
|
272 12D+2 0.76257 0.50664 -2.02030 -0.00852 -1.13672
|
|
273 12D-2 -1.20032 1.43528 -0.50664 0.01476 -0.05395
|
|
274 13F 0 0.00823 0.00504 0.00291 -0.00534 0.00099
|
|
275 13F+1 -0.00505 -0.00001 0.00166 0.00204 -0.00079
|
|
276 13F-1 0.00500 -0.00166 0.00193 -0.00118 0.00934
|
|
277 13F+2 -0.00418 -0.00812 -0.00159 0.00297 0.00694
|
|
278 13F-2 0.00170 0.01097 0.00812 -0.00515 0.00133
|
|
279 13F+3 -0.00330 0.00496 -0.00859 0.00000 0.00030
|
|
280 13F-3 -0.00797 -0.02002 -0.01156 0.00187 -0.00334
|
|
281 14F 0 -0.09237 0.07726 0.04461 0.11380 0.04989
|
|
282 14F+1 0.08324 -0.09462 -0.09429 0.07520 0.03265
|
|
283 14F-1 -0.06135 0.09429 -0.01426 -0.04342 -0.07582
|
|
284 14F+2 0.06366 0.02308 -0.12195 -0.07942 -0.17949
|
|
285 14F-2 -0.03240 0.09530 -0.02308 0.13756 0.02372
|
|
286 14F+3 0.00306 -0.17174 0.29746 0.00000 0.13572
|
|
287 14F-3 0.11462 -0.07618 -0.04398 0.00202 -0.02675
|
|
288 15G 0 0.00187 -0.00389 -0.00225 0.00499 0.00473
|
|
289 15G+1 0.00693 -0.00437 -0.00317 -0.00653 -0.00490
|
|
290 15G-1 -0.00357 0.00317 0.00071 0.00377 -0.00041
|
|
291 15G+2 -0.00368 -0.00033 0.00669 -0.00409 -0.00405
|
|
292 15G-2 0.00544 -0.00631 0.00033 0.00708 0.00509
|
|
293 15G+3 -0.00201 -0.00407 0.00705 0.00000 0.01098
|
|
294 15G-3 0.00416 -0.00426 -0.00246 -0.00896 -0.00632
|
|
295 15G+4 -0.00301 0.01094 -0.01403 0.00115 -0.00795
|
|
296 15G-4 -0.00611 -0.00139 0.01094 0.00199 0.00578
|
|
297 5 H 1S -0.02851 0.00611 -0.00353 -0.01552 -0.00797
|
|
298 2S 0.35061 -0.59557 0.34386 0.23861 0.22902
|
|
299 3S 1.33546 12.72408 -7.34625 1.52533 -2.51152
|
|
300 4S -1.27703 18.08671 -10.44237 -2.56153 -4.81553
|
|
301 5S -0.76349 -0.65739 0.37955 -0.35137 -0.01993
|
|
302 6PX -0.02786 -0.01530 0.00377 -0.00444 -0.00371
|
|
303 6PY -0.00950 -0.00377 0.01095 -0.00256 -0.00581
|
|
304 6PZ -0.00932 0.00654 -0.00378 -0.00908 0.00726
|
|
305 7PX 0.20832 0.00513 0.05439 0.05344 0.06454
|
|
306 7PY 0.09444 -0.05439 -0.06794 0.03085 0.02982
|
|
307 7PZ 0.07069 -0.05688 0.03284 0.07802 -0.01232
|
|
308 8PX -0.32377 3.47381 -2.58450 0.35911 -1.12926
|
|
309 8PY 0.03896 2.58450 -0.48949 0.20733 -0.33658
|
|
310 8PZ -0.17949 1.97197 -1.13852 -0.42026 -0.18588
|
|
311 9PX -2.15189 5.30817 -5.49732 -1.05325 -2.44918
|
|
312 9PY -1.45637 5.49732 1.03959 -0.60810 0.21839
|
|
313 9PZ 0.80543 0.77867 -0.44957 -2.24957 -1.55737
|
|
314 10D 0 0.00255 0.00639 -0.00369 0.01626 -0.01963
|
|
315 10D+1 -0.00339 -0.01187 0.01865 -0.01676 -0.00194
|
|
316 10D-1 0.01932 -0.01865 -0.00967 -0.00968 -0.00248
|
|
317 10D+2 -0.00859 -0.02061 0.00778 0.00390 -0.00270
|
|
318 10D-2 -0.01273 -0.03158 0.02061 0.00675 0.00757
|
|
319 11D 0 -0.05646 -0.11708 0.06760 -0.12013 0.11093
|
|
320 11D+1 0.05366 0.19259 -0.18135 0.08398 -0.01592
|
|
321 11D-1 -0.06920 0.18135 0.01681 0.04849 0.00875
|
|
322 11D+2 0.06898 0.19898 -0.14000 0.00905 -0.03053
|
|
323 11D-2 0.13777 0.36976 -0.19898 0.01567 -0.05142
|
|
324 12D 0 0.75346 -0.98645 0.56953 0.15331 -0.36372
|
|
325 12D+1 -0.64080 0.69560 -0.47542 -1.45820 -0.97182
|
|
326 12D-1 0.24886 0.47542 -0.14663 -0.84189 -0.07387
|
|
327 12D+2 -0.76257 -0.50664 -2.02030 -0.00852 -1.13672
|
|
328 12D-2 -1.20032 1.43528 0.50664 -0.01476 0.05395
|
|
329 13F 0 -0.00823 -0.00504 0.00291 -0.00534 0.00099
|
|
330 13F+1 -0.00505 -0.00001 -0.00166 -0.00204 0.00079
|
|
331 13F-1 -0.00500 0.00166 0.00193 -0.00118 0.00934
|
|
332 13F+2 0.00418 0.00812 -0.00159 0.00297 0.00694
|
|
333 13F-2 0.00170 0.01097 -0.00812 0.00515 -0.00133
|
|
334 13F+3 -0.00330 0.00496 0.00859 0.00000 -0.00030
|
|
335 13F-3 0.00797 0.02002 -0.01156 0.00187 -0.00334
|
|
336 14F 0 0.09237 -0.07726 0.04461 0.11380 0.04989
|
|
337 14F+1 0.08324 -0.09462 0.09429 -0.07520 -0.03265
|
|
338 14F-1 0.06135 -0.09429 -0.01426 -0.04342 -0.07582
|
|
339 14F+2 -0.06366 -0.02308 -0.12195 -0.07942 -0.17949
|
|
340 14F-2 -0.03240 0.09530 0.02308 -0.13756 -0.02372
|
|
341 14F+3 0.00306 -0.17174 -0.29746 0.00000 -0.13572
|
|
342 14F-3 -0.11462 0.07618 -0.04398 0.00202 -0.02675
|
|
343 15G 0 -0.00187 0.00389 -0.00225 0.00499 0.00473
|
|
344 15G+1 0.00693 -0.00437 0.00317 0.00653 0.00490
|
|
345 15G-1 0.00357 -0.00317 0.00071 0.00377 -0.00041
|
|
346 15G+2 0.00368 0.00033 0.00669 -0.00409 -0.00405
|
|
347 15G-2 0.00544 -0.00631 -0.00033 -0.00708 -0.00509
|
|
348 15G+3 -0.00201 -0.00407 -0.00705 0.00000 -0.01098
|
|
349 15G-3 -0.00416 0.00426 -0.00246 -0.00896 -0.00632
|
|
350 15G+4 0.00301 -0.01094 -0.01403 0.00115 -0.00795
|
|
351 15G-4 -0.00611 -0.00139 -0.01094 -0.00199 -0.00578
|
|
91 92 93 94 95
|
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.31154 2.35456 2.35783 2.37467 2.37467
|
|
1 1 C 1S 0.00000 0.00000 0.01131 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.01886 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.00265 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.09273 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -3.05616 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.72117 0.00000 0.00000
|
|
7 7PX -0.00371 0.00000 0.00000 -0.07732 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.07732
|
|
9 7PZ 0.00000 0.00000 -0.01626 0.00000 0.00000
|
|
10 8PX -0.60114 0.00000 0.00000 -1.07585 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -1.07585
|
|
12 8PZ 0.00000 0.00000 -0.04419 0.00000 0.00000
|
|
13 9PX 7.87014 0.00000 0.00000 12.88325 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 12.88325
|
|
15 9PZ 0.00000 0.00000 0.14768 0.00000 0.00000
|
|
16 10PX 8.61018 0.00000 0.00000 5.33958 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 5.33958
|
|
18 10PZ 0.00000 0.00000 6.97454 0.00000 0.00000
|
|
19 11PX 0.68154 0.00000 0.00000 1.13058 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 1.13058
|
|
21 11PZ 0.00000 0.00000 0.59162 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00222 0.00000 0.00000
|
|
23 12D+1 0.02159 0.00000 0.00000 0.03543 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.03543
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.05250
|
|
26 12D-2 0.02467 0.00000 0.00000 0.05250 0.00000
|
|
27 13D 0 0.00000 0.00000 0.16663 0.00000 0.00000
|
|
28 13D+1 -0.11696 0.00000 0.00000 -0.11663 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.11663
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.32095
|
|
31 13D-2 -0.16125 0.00000 0.00000 -0.32095 0.00000
|
|
32 14D 0 0.00000 0.00000 -2.83996 0.00000 0.00000
|
|
33 14D+1 -0.79276 0.00000 0.00000 -3.71801 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -3.71801
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -2.42300
|
|
36 14D-2 -1.37108 0.00000 0.00000 -2.42300 0.00000
|
|
37 15D 0 0.00000 0.00000 2.05809 0.00000 0.00000
|
|
38 15D+1 -0.22488 0.00000 0.00000 -3.23136 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 -3.23136
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 1.38347
|
|
41 15D-2 -0.61537 0.00000 0.00000 1.38347 0.00000
|
|
42 16F 0 0.00000 0.00000 0.07076 0.00000 0.00000
|
|
43 16F+1 0.06013 0.00000 0.00000 -0.01533 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 -0.01533
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00279
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308 8PX 1.64054 -0.21039 -0.21135 3.11367 1.84266
|
|
309 8PY 1.12926 0.36440 -0.12202 1.84266 0.98595
|
|
310 8PZ 0.32196 0.00000 -0.82494 0.82722 0.47759
|
|
311 9PX 2.60969 0.46152 0.79763 4.29178 3.77730
|
|
312 9PY 2.44918 -0.79938 0.46051 3.77730 -0.06987
|
|
313 9PZ 2.69745 0.00000 -1.47986 0.36184 0.20891
|
|
314 10D 0 0.03399 0.00000 -0.01429 -0.01641 -0.00948
|
|
315 10D+1 0.00473 -0.00988 -0.00165 -0.02116 0.00670
|
|
316 10D-1 0.00194 0.01710 -0.00096 0.00670 -0.02889
|
|
317 10D+2 -0.00757 0.03412 0.00044 -0.00692 -0.03270
|
|
318 10D-2 -0.00604 -0.01970 0.00076 -0.04069 -0.00692
|
|
319 11D 0 -0.19214 0.00000 0.05039 0.03075 0.01776
|
|
320 11D+1 0.00963 0.04990 -0.03342 0.14187 -0.00587
|
|
321 11D-1 0.01592 -0.08643 -0.01930 -0.00587 0.14865
|
|
322 11D+2 0.05142 -0.16139 -0.00555 0.07057 0.22799
|
|
323 11D-2 0.08991 0.09318 -0.00962 0.30948 0.07057
|
|
324 12D 0 0.62998 0.00000 -0.87353 -1.81136 -1.04579
|
|
325 12D+1 1.19604 -0.14152 -1.04268 0.40241 1.06651
|
|
326 12D-1 0.97182 0.24513 -0.60199 1.06651 -0.82909
|
|
327 12D+2 -0.05395 1.09907 0.20931 0.57409 0.91852
|
|
328 12D-2 1.07443 -0.63455 0.36254 1.58143 0.57409
|
|
329 13F 0 -0.00172 0.00000 -0.01190 0.00132 0.00076
|
|
330 13F+1 -0.01026 -0.00188 -0.00297 -0.00161 -0.00204
|
|
331 13F-1 -0.00079 0.00325 -0.00171 -0.00204 0.00074
|
|
332 13F+2 0.00133 -0.00227 -0.00119 0.00310 -0.00485
|
|
333 13F-2 -0.00540 0.00131 -0.00206 -0.00127 0.00310
|
|
334 13F+3 -0.00017 -0.00753 0.00000 0.00256 -0.00444
|
|
335 13F-3 0.00579 0.00000 -0.00325 0.00252 0.00145
|
|
336 14F 0 -0.08640 0.00000 0.15136 -0.10445 -0.06030
|
|
337 14F+1 0.11353 0.00556 -0.12447 -0.12863 -0.07287
|
|
338 14F-1 0.03265 -0.00963 -0.07186 -0.07287 -0.04449
|
|
339 14F+2 0.02372 0.07322 -0.05388 -0.02103 0.17523
|
|
340 14F-2 0.20688 -0.04227 -0.09332 0.15095 -0.02103
|
|
341 14F+3 -0.07836 0.14607 0.00000 -0.10552 0.18276
|
|
342 14F-3 0.04634 0.00000 0.07857 0.22626 0.13063
|
|
343 15G 0 -0.00819 0.00000 0.00960 0.00440 0.00254
|
|
344 15G+1 -0.00525 -0.00141 0.00206 -0.00828 -0.00711
|
|
345 15G-1 -0.00490 0.00244 0.00119 -0.00711 -0.00007
|
|
346 15G+2 0.00509 -0.00112 -0.00671 -0.00487 -0.00078
|
|
347 15G-2 0.00994 0.00065 -0.01162 -0.00640 -0.00487
|
|
348 15G+3 -0.00634 0.01046 0.00000 -0.00731 0.01267
|
|
349 15G-3 0.01095 0.00000 -0.00385 0.00628 0.00363
|
|
350 15G+4 -0.00578 0.01082 -0.00157 -0.01078 0.00418
|
|
351 15G-4 -0.00128 0.00625 0.00272 0.00827 0.01078
|
|
96 97 98 99 100
|
|
(A1)--V (A2)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 2.52223 2.58531 2.63213 2.63213 2.69020
|
|
1 1 C 1S 0.00506 0.00000 0.00000 0.00000 -0.01776
|
|
2 2S 0.05277 0.00000 0.00000 0.00000 0.05526
|
|
3 3S 0.45517 0.00000 0.00000 0.00000 -0.04858
|
|
4 4S -5.52564 0.00000 0.00000 0.00000 1.35718
|
|
5 5S 11.55859 0.00000 0.00000 0.00000 1.47860
|
|
6 6S -0.37599 0.00000 0.00000 0.00000 2.27689
|
|
7 7PX 0.00000 0.00000 0.00000 0.02213 0.00000
|
|
8 7PY 0.00000 0.00000 0.02213 0.00000 0.00000
|
|
9 7PZ -0.04900 0.00000 0.00000 0.00000 -0.10061
|
|
10 8PX 0.00000 0.00000 0.00000 -0.18010 0.00000
|
|
11 8PY 0.00000 0.00000 -0.18010 0.00000 0.00000
|
|
12 8PZ -0.08746 0.00000 0.00000 0.00000 -0.27592
|
|
13 9PX 0.00000 0.00000 0.00000 3.40836 0.00000
|
|
14 9PY 0.00000 0.00000 3.40836 0.00000 0.00000
|
|
15 9PZ 0.72778 0.00000 0.00000 0.00000 -1.16264
|
|
16 10PX 0.00000 0.00000 0.00000 -2.75435 0.00000
|
|
17 10PY 0.00000 0.00000 -2.75435 0.00000 0.00000
|
|
18 10PZ -6.07597 0.00000 0.00000 0.00000 4.07955
|
|
19 11PX 0.00000 0.00000 0.00000 -0.21155 0.00000
|
|
20 11PY 0.00000 0.00000 -0.21155 0.00000 0.00000
|
|
21 11PZ -0.10539 0.00000 0.00000 0.00000 0.79756
|
|
22 12D 0 -0.02479 0.00000 0.00000 0.00000 0.01726
|
|
23 12D+1 0.00000 0.00000 0.00000 0.02355 0.00000
|
|
24 12D-1 0.00000 0.00000 0.02355 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.01562 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.01562 0.00000
|
|
27 13D 0 0.15194 0.00000 0.00000 0.00000 0.00154
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.18017 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.18017 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.05662 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.05662 0.00000
|
|
32 14D 0 -1.84281 0.00000 0.00000 0.00000 1.69384
|
|
33 14D+1 0.00000 0.00000 0.00000 2.41749 0.00000
|
|
34 14D-1 0.00000 0.00000 2.41749 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.13005 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.13005 0.00000
|
|
37 15D 0 -2.52225 0.00000 0.00000 0.00000 2.71456
|
|
38 15D+1 0.00000 0.00000 0.00000 0.78392 0.00000
|
|
39 15D-1 0.00000 0.00000 0.78392 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 1.04204 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 1.04204 0.00000
|
|
42 16F 0 -0.02028 0.00000 0.00000 0.00000 0.01899
|
|
43 16F+1 0.00000 0.00000 0.00000 0.03059 0.00000
|
|
44 16F-1 0.00000 0.00000 0.03059 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.05312 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.05312 0.00000
|
|
47 16F+3 0.00000 -0.08230 0.00000 0.00000 0.00000
|
|
48 16F-3 0.07673 0.00000 0.00000 0.00000 -0.02377
|
|
49 17F 0 0.12879 0.00000 0.00000 0.00000 -0.13652
|
|
50 17F+1 0.00000 0.00000 0.00000 -0.28143 0.00000
|
|
51 17F-1 0.00000 0.00000 -0.28143 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 -0.35788 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 -0.35788 0.00000
|
|
54 17F+3 0.00000 0.60966 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.49266 0.00000 0.00000 0.00000 0.27413
|
|
56 18F 0 1.92374 0.00000 0.00000 0.00000 0.77271
|
|
57 18F+1 0.00000 0.00000 0.00000 -2.80450 0.00000
|
|
58 18F-1 0.00000 0.00000 -2.80450 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 -1.47334 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 -1.47334 0.00000
|
|
61 18F+3 0.00000 3.08125 0.00000 0.00000 0.00000
|
|
62 18F-3 0.11837 0.00000 0.00000 0.00000 1.05866
|
|
63 19G 0 0.01338 0.00000 0.00000 0.00000 0.00383
|
|
64 19G+1 0.00000 0.00000 0.00000 0.01426 0.00000
|
|
65 19G-1 0.00000 0.00000 0.01426 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.00800 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 -0.00800 0.00000
|
|
68 19G+3 0.00000 0.01397 0.00000 0.00000 0.00000
|
|
69 19G-3 -0.00169 0.00000 0.00000 0.00000 -0.02060
|
|
70 19G+4 0.00000 0.00000 -0.00649 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00649 0.00000
|
|
72 20G 0 0.03688 0.00000 0.00000 0.00000 -0.17286
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.15080 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.15080 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.48142 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.48142 0.00000
|
|
77 20G+3 0.00000 -0.54553 0.00000 0.00000 0.00000
|
|
78 20G-3 0.25930 0.00000 0.00000 0.00000 -0.02814
|
|
79 20G+4 0.00000 0.00000 0.35076 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 -0.35076 0.00000
|
|
81 21H 0 -0.04103 0.00000 0.00000 0.00000 0.01166
|
|
82 21H+1 0.00000 0.00000 0.00000 0.06685 0.00000
|
|
83 21H-1 0.00000 0.00000 0.06685 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.01096 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.01096 0.00000
|
|
86 21H+3 0.00000 0.00782 0.00000 0.00000 0.00000
|
|
87 21H-3 0.01766 0.00000 0.00000 0.00000 -0.03189
|
|
88 21H+4 0.00000 0.00000 0.01487 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.01487 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00201 0.00000
|
|
91 21H-5 0.00000 0.00000 -0.00201 0.00000 0.00000
|
|
92 2 Cl 1S -0.00616 0.00000 0.00000 0.00000 -0.00066
|
|
93 2S 0.04064 0.00000 0.00000 0.00000 -0.02261
|
|
94 3S 0.05771 0.00000 0.00000 0.00000 -0.07335
|
|
95 4S 0.67025 0.00000 0.00000 0.00000 -0.49123
|
|
96 5S -2.23977 0.00000 0.00000 0.00000 1.85038
|
|
97 6S 3.50298 0.00000 0.00000 0.00000 -3.02794
|
|
98 7S 0.29956 0.00000 0.00000 0.00000 -4.03027
|
|
99 8PX 0.00000 0.00000 0.00000 0.00499 0.00000
|
|
100 8PY 0.00000 0.00000 0.00499 0.00000 0.00000
|
|
101 8PZ 0.00983 0.00000 0.00000 0.00000 -0.00228
|
|
102 9PX 0.00000 0.00000 0.00000 -0.02058 0.00000
|
|
103 9PY 0.00000 0.00000 -0.02058 0.00000 0.00000
|
|
104 9PZ -0.03365 0.00000 0.00000 0.00000 0.00938
|
|
105 10PX 0.00000 0.00000 0.00000 -0.05283 0.00000
|
|
106 10PY 0.00000 0.00000 -0.05283 0.00000 0.00000
|
|
107 10PZ -0.07847 0.00000 0.00000 0.00000 0.04268
|
|
108 11PX 0.00000 0.00000 0.00000 -0.12003 0.00000
|
|
109 11PY 0.00000 0.00000 -0.12003 0.00000 0.00000
|
|
110 11PZ 0.14071 0.00000 0.00000 0.00000 -0.36990
|
|
111 12PX 0.00000 0.00000 0.00000 1.16315 0.00000
|
|
112 12PY 0.00000 0.00000 1.16315 0.00000 0.00000
|
|
113 12PZ -1.12740 0.00000 0.00000 0.00000 3.98438
|
|
114 13PX 0.00000 0.00000 0.00000 0.09741 0.00000
|
|
115 13PY 0.00000 0.00000 0.09741 0.00000 0.00000
|
|
116 13PZ 0.12521 0.00000 0.00000 0.00000 0.61880
|
|
117 14D 0 -0.46400 0.00000 0.00000 0.00000 -1.52901
|
|
118 14D+1 0.00000 0.00000 0.00000 -1.10111 0.00000
|
|
119 14D-1 0.00000 0.00000 -1.10111 0.00000 0.00000
|
|
120 14D+2 0.00000 0.00000 -0.01297 0.00000 0.00000
|
|
121 14D-2 0.00000 0.00000 0.00000 -0.01297 0.00000
|
|
122 15D 0 0.13938 0.00000 0.00000 0.00000 -0.13621
|
|
123 15D+1 0.00000 0.00000 0.00000 -0.08323 0.00000
|
|
124 15D-1 0.00000 0.00000 -0.08323 0.00000 0.00000
|
|
125 15D+2 0.00000 0.00000 0.04473 0.00000 0.00000
|
|
126 15D-2 0.00000 0.00000 0.00000 0.04473 0.00000
|
|
127 16D 0 0.00726 0.00000 0.00000 0.00000 -0.02780
|
|
128 16D+1 0.00000 0.00000 0.00000 0.06115 0.00000
|
|
129 16D-1 0.00000 0.00000 0.06115 0.00000 0.00000
|
|
130 16D+2 0.00000 0.00000 0.01500 0.00000 0.00000
|
|
131 16D-2 0.00000 0.00000 0.00000 0.01500 0.00000
|
|
132 17D 0 0.02470 0.00000 0.00000 0.00000 -0.02589
|
|
133 17D+1 0.00000 0.00000 0.00000 0.00188 0.00000
|
|
134 17D-1 0.00000 0.00000 0.00188 0.00000 0.00000
|
|
135 17D+2 0.00000 0.00000 0.00699 0.00000 0.00000
|
|
136 17D-2 0.00000 0.00000 0.00000 0.00699 0.00000
|
|
137 18F 0 0.41708 0.00000 0.00000 0.00000 0.83236
|
|
138 18F+1 0.00000 0.00000 0.00000 0.22396 0.00000
|
|
139 18F-1 0.00000 0.00000 0.22396 0.00000 0.00000
|
|
140 18F+2 0.00000 0.00000 -0.10811 0.00000 0.00000
|
|
141 18F-2 0.00000 0.00000 0.00000 -0.10811 0.00000
|
|
142 18F+3 0.00000 -0.19369 0.00000 0.00000 0.00000
|
|
143 18F-3 -0.01470 0.00000 0.00000 0.00000 -0.07931
|
|
144 19F 0 0.07509 0.00000 0.00000 0.00000 -0.61334
|
|
145 19F+1 0.00000 0.00000 0.00000 0.58122 0.00000
|
|
146 19F-1 0.00000 0.00000 0.58122 0.00000 0.00000
|
|
147 19F+2 0.00000 0.00000 0.07891 0.00000 0.00000
|
|
148 19F-2 0.00000 0.00000 0.00000 0.07891 0.00000
|
|
149 19F+3 0.00000 0.20109 0.00000 0.00000 0.00000
|
|
150 19F-3 0.03308 0.00000 0.00000 0.00000 0.08292
|
|
151 20F 0 0.00261 0.00000 0.00000 0.00000 0.06676
|
|
152 20F+1 0.00000 0.00000 0.00000 -0.07829 0.00000
|
|
153 20F-1 0.00000 0.00000 -0.07829 0.00000 0.00000
|
|
154 20F+2 0.00000 0.00000 -0.00934 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00000 0.00000 -0.00934 0.00000
|
|
156 20F+3 0.00000 -0.03237 0.00000 0.00000 0.00000
|
|
157 20F-3 -0.00434 0.00000 0.00000 0.00000 -0.01024
|
|
158 21G 0 -0.09945 0.00000 0.00000 0.00000 0.16050
|
|
159 21G+1 0.00000 0.00000 0.00000 -0.23845 0.00000
|
|
160 21G-1 0.00000 0.00000 -0.23845 0.00000 0.00000
|
|
161 21G+2 0.00000 0.00000 -0.10648 0.00000 0.00000
|
|
162 21G-2 0.00000 0.00000 0.00000 -0.10648 0.00000
|
|
163 21G+3 0.00000 -0.50364 0.00000 0.00000 0.00000
|
|
164 21G-3 0.01294 0.00000 0.00000 0.00000 0.12789
|
|
165 21G+4 0.00000 0.00000 -0.39601 0.00000 0.00000
|
|
166 21G-4 0.00000 0.00000 0.00000 0.39601 0.00000
|
|
167 22G 0 0.01697 0.00000 0.00000 0.00000 -0.01639
|
|
168 22G+1 0.00000 0.00000 0.00000 0.01367 0.00000
|
|
169 22G-1 0.00000 0.00000 0.01367 0.00000 0.00000
|
|
170 22G+2 0.00000 0.00000 0.01767 0.00000 0.00000
|
|
171 22G-2 0.00000 0.00000 0.00000 0.01767 0.00000
|
|
172 22G+3 0.00000 0.08025 0.00000 0.00000 0.00000
|
|
173 22G-3 -0.00319 0.00000 0.00000 0.00000 -0.02410
|
|
174 22G+4 0.00000 0.00000 0.06660 0.00000 0.00000
|
|
175 22G-4 0.00000 0.00000 0.00000 -0.06660 0.00000
|
|
176 23H 0 0.01513 0.00000 0.00000 0.00000 0.00672
|
|
177 23H+1 0.00000 0.00000 0.00000 0.00890 0.00000
|
|
178 23H-1 0.00000 0.00000 0.00890 0.00000 0.00000
|
|
179 23H+2 0.00000 0.00000 0.00100 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00000 0.00000 0.00100 0.00000
|
|
181 23H+3 0.00000 -0.00160 0.00000 0.00000 0.00000
|
|
182 23H-3 -0.00073 0.00000 0.00000 0.00000 -0.00568
|
|
183 23H+4 0.00000 0.00000 0.00435 0.00000 0.00000
|
|
184 23H-4 0.00000 0.00000 0.00000 -0.00435 0.00000
|
|
185 23H+5 0.00000 0.00000 0.00000 -0.00110 0.00000
|
|
186 23H-5 0.00000 0.00000 0.00110 0.00000 0.00000
|
|
187 3 H 1S 0.00497 0.00000 -0.00271 0.00000 -0.01181
|
|
188 2S -0.24408 0.00000 -0.03791 0.00000 -0.38117
|
|
189 3S -3.32859 0.00000 0.26225 0.00000 1.87376
|
|
190 4S -1.59539 0.00000 1.73931 0.00000 -0.77856
|
|
191 5S 0.27997 0.00000 0.01981 0.00000 0.28644
|
|
192 6PX 0.00000 0.03911 0.00000 -0.01912 0.00000
|
|
193 6PY 0.00483 0.00000 0.00279 0.00000 0.04661
|
|
194 6PZ 0.00671 0.00000 -0.06165 0.00000 0.01454
|
|
195 7PX 0.00000 -0.22510 0.00000 0.10875 0.00000
|
|
196 7PY 0.00528 0.00000 -0.01362 0.00000 -0.22688
|
|
197 7PZ -0.03483 0.00000 0.36467 0.00000 -0.08256
|
|
198 8PX 0.00000 2.03651 0.00000 -0.93821 0.00000
|
|
199 8PY 1.27159 0.00000 -0.24316 0.00000 0.68966
|
|
200 8PZ -0.22304 0.00000 -3.06817 0.00000 0.84636
|
|
201 9PX 0.00000 1.67239 0.00000 -0.37054 0.00000
|
|
202 9PY -0.24193 0.00000 -0.51548 0.00000 0.34085
|
|
203 9PZ 0.57043 0.00000 -1.69619 0.00000 0.02059
|
|
204 10D 0 0.03006 0.00000 0.02253 0.00000 0.00676
|
|
205 10D+1 0.00000 0.00978 0.00000 -0.01233 0.00000
|
|
206 10D-1 0.00159 0.00000 -0.00702 0.00000 0.00425
|
|
207 10D+2 -0.03330 0.00000 -0.00387 0.00000 0.01698
|
|
208 10D-2 0.00000 -0.00212 0.00000 -0.00764 0.00000
|
|
209 11D 0 -0.11977 0.00000 -0.17640 0.00000 -0.05219
|
|
210 11D+1 0.00000 -0.04472 0.00000 0.06237 0.00000
|
|
211 11D-1 0.06355 0.00000 0.08567 0.00000 -0.07239
|
|
212 11D+2 0.27338 0.00000 -0.02222 0.00000 -0.13402
|
|
213 11D-2 0.00000 -0.04382 0.00000 0.06490 0.00000
|
|
214 12D 0 0.70953 0.00000 -0.51770 0.00000 0.46685
|
|
215 12D+1 0.00000 0.79931 0.00000 -0.52918 0.00000
|
|
216 12D-1 -0.04260 0.00000 2.26519 0.00000 -0.13665
|
|
217 12D+2 -1.31976 0.00000 -0.35928 0.00000 0.62272
|
|
218 12D-2 0.00000 -1.63600 0.00000 0.44570 0.00000
|
|
219 13F 0 0.00292 0.00000 0.00190 0.00000 -0.00478
|
|
220 13F+1 0.00000 0.00083 0.00000 0.01620 0.00000
|
|
221 13F-1 -0.00093 0.00000 0.01331 0.00000 -0.00263
|
|
222 13F+2 0.00969 0.00000 0.00408 0.00000 -0.00796
|
|
223 13F-2 0.00000 -0.00151 0.00000 0.00612 0.00000
|
|
224 13F+3 0.00000 -0.01161 0.00000 -0.00001 0.00000
|
|
225 13F-3 -0.01535 0.00000 0.00321 0.00000 0.00006
|
|
226 14F 0 0.00685 0.00000 0.09737 0.00000 0.00118
|
|
227 14F+1 0.00000 -0.04924 0.00000 -0.09177 0.00000
|
|
228 14F-1 0.03513 0.00000 0.17831 0.00000 -0.03653
|
|
229 14F+2 -0.03232 0.00000 0.19214 0.00000 0.00457
|
|
230 14F-2 0.00000 -0.06893 0.00000 0.00029 0.00000
|
|
231 14F+3 0.00000 -0.13528 0.00000 0.08976 0.00000
|
|
232 14F-3 0.13265 0.00000 0.01592 0.00000 -0.00851
|
|
233 15G 0 0.00258 0.00000 0.01166 0.00000 -0.00265
|
|
234 15G+1 0.00000 -0.00403 0.00000 -0.00097 0.00000
|
|
235 15G-1 0.00136 0.00000 -0.00396 0.00000 0.00024
|
|
236 15G+2 0.00462 0.00000 0.01229 0.00000 -0.00318
|
|
237 15G-2 0.00000 0.00340 0.00000 0.00286 0.00000
|
|
238 15G+3 0.00000 -0.00579 0.00000 0.00290 0.00000
|
|
239 15G-3 0.00339 0.00000 -0.01212 0.00000 -0.00082
|
|
240 15G+4 0.01136 0.00000 -0.00054 0.00000 -0.00237
|
|
241 15G-4 0.00000 0.01308 0.00000 -0.00611 0.00000
|
|
242 4 H 1S 0.00497 0.00000 0.00136 -0.00235 -0.01181
|
|
243 2S -0.24408 0.00000 0.01895 -0.03283 -0.38117
|
|
244 3S -3.32859 0.00000 -0.13113 0.22712 1.87376
|
|
245 4S -1.59539 0.00000 -0.86966 1.50629 -0.77856
|
|
246 5S 0.27997 0.00000 -0.00990 0.01715 0.28644
|
|
247 6PX 0.00418 -0.01956 -0.00949 -0.00269 0.04037
|
|
248 6PY -0.00242 -0.03387 -0.01365 -0.00949 -0.02331
|
|
249 6PZ 0.00671 0.00000 0.03082 -0.05339 0.01454
|
|
250 7PX 0.00457 0.11255 0.05299 0.01697 -0.19649
|
|
251 7PY -0.00264 0.19495 0.07816 0.05299 0.11344
|
|
252 7PZ -0.03483 0.00000 -0.18234 0.31582 -0.08256
|
|
253 8PX 1.10123 -1.01826 -0.30097 -0.41693 0.59727
|
|
254 8PY -0.63580 -1.76367 -0.76445 -0.30097 -0.34483
|
|
255 8PZ -0.22304 0.00000 1.53408 -2.65711 0.84636
|
|
256 9PX -0.20952 -0.83620 0.06276 -0.47925 0.29519
|
|
257 9PY 0.12096 -1.44834 -0.40677 0.06276 -0.17043
|
|
258 9PZ 0.57043 0.00000 0.84809 -1.46894 0.02059
|
|
259 10D 0 0.03006 0.00000 -0.01126 0.01951 0.00676
|
|
260 10D+1 0.00138 -0.00489 -0.00230 -0.00834 0.00368
|
|
261 10D-1 -0.00080 -0.00847 -0.01100 -0.00230 -0.00212
|
|
262 10D+2 0.01665 0.00183 -0.00670 -0.00163 -0.00849
|
|
263 10D-2 -0.02883 0.00106 -0.00163 -0.00481 0.01471
|
|
264 11D 0 -0.11977 0.00000 0.08820 -0.15277 -0.05219
|
|
265 11D+1 0.05504 0.02236 -0.01009 0.07984 -0.06269
|
|
266 11D-1 -0.03178 0.03873 0.06820 -0.01009 0.03620
|
|
267 11D+2 -0.13669 0.03795 0.04312 0.03772 0.06701
|
|
268 11D-2 0.23675 0.02191 0.03772 -0.00044 -0.11607
|
|
269 12D 0 0.70953 0.00000 0.25885 -0.44834 0.46685
|
|
270 12D+1 -0.03689 -0.39966 -1.21000 1.56660 -0.11834
|
|
271 12D-1 0.02130 -0.69223 0.16941 -1.21000 0.06833
|
|
272 12D+2 0.65988 1.41682 0.24445 0.34857 -0.31136
|
|
273 12D-2 -1.14294 0.81800 0.34857 -0.15804 0.53929
|
|
274 13F 0 0.00292 0.00000 -0.00095 0.00164 -0.00478
|
|
275 13F+1 -0.00080 -0.00042 0.00125 0.01403 -0.00228
|
|
276 13F-1 0.00046 -0.00072 0.01548 0.00125 0.00131
|
|
277 13F+2 -0.00485 0.00131 0.00561 0.00088 0.00398
|
|
278 13F-2 0.00839 0.00076 0.00088 0.00459 -0.00689
|
|
279 13F+3 0.00000 -0.01161 0.00001 0.00001 0.00000
|
|
280 13F-3 -0.01535 0.00000 -0.00160 0.00278 0.00006
|
|
281 14F 0 0.00685 0.00000 -0.04868 0.08432 0.00118
|
|
282 14F+1 0.03042 0.02462 -0.11695 0.11079 -0.03163
|
|
283 14F-1 -0.01756 0.04264 -0.02425 -0.11695 0.01826
|
|
284 14F+2 0.01616 0.05969 0.04825 -0.08308 -0.00229
|
|
285 14F-2 -0.02799 0.03446 -0.08308 0.14418 0.00396
|
|
286 14F+3 0.00000 -0.13528 -0.07774 -0.04488 0.00000
|
|
287 14F-3 0.13265 0.00000 -0.00796 0.01379 -0.00851
|
|
288 15G 0 0.00258 0.00000 -0.00583 0.01010 -0.00265
|
|
289 15G+1 0.00117 0.00202 0.00129 -0.00321 0.00021
|
|
290 15G-1 -0.00068 0.00349 -0.00172 0.00129 -0.00012
|
|
291 15G+2 -0.00231 -0.00295 0.00522 -0.00408 0.00159
|
|
292 15G-2 0.00400 -0.00170 -0.00408 0.00994 -0.00275
|
|
293 15G+3 0.00000 -0.00579 -0.00251 -0.00145 0.00000
|
|
294 15G-3 0.00339 0.00000 0.00606 -0.01050 -0.00082
|
|
295 15G+4 -0.00568 0.01132 0.00445 0.00288 0.00119
|
|
296 15G-4 -0.00983 -0.00654 -0.00288 -0.00112 0.00205
|
|
297 5 H 1S 0.00497 0.00000 0.00136 0.00235 -0.01181
|
|
298 2S -0.24408 0.00000 0.01895 0.03283 -0.38117
|
|
299 3S -3.32859 0.00000 -0.13113 -0.22712 1.87376
|
|
300 4S -1.59539 0.00000 -0.86966 -1.50629 -0.77856
|
|
301 5S 0.27997 0.00000 -0.00990 -0.01715 0.28644
|
|
302 6PX -0.00418 -0.01956 0.00949 -0.00269 -0.04037
|
|
303 6PY -0.00242 0.03387 -0.01365 0.00949 -0.02331
|
|
304 6PZ 0.00671 0.00000 0.03082 0.05339 0.01454
|
|
305 7PX -0.00457 0.11255 -0.05299 0.01697 0.19649
|
|
306 7PY -0.00264 -0.19495 0.07816 -0.05299 0.11344
|
|
307 7PZ -0.03483 0.00000 -0.18234 -0.31582 -0.08256
|
|
308 8PX -1.10123 -1.01826 0.30097 -0.41693 -0.59727
|
|
309 8PY -0.63580 1.76367 -0.76445 0.30097 -0.34483
|
|
310 8PZ -0.22304 0.00000 1.53408 2.65711 0.84636
|
|
311 9PX 0.20952 -0.83620 -0.06276 -0.47925 -0.29519
|
|
312 9PY 0.12096 1.44834 -0.40677 -0.06276 -0.17043
|
|
313 9PZ 0.57043 0.00000 0.84809 1.46894 0.02059
|
|
314 10D 0 0.03006 0.00000 -0.01126 -0.01951 0.00676
|
|
315 10D+1 -0.00138 -0.00489 0.00230 -0.00834 -0.00368
|
|
316 10D-1 -0.00080 0.00847 -0.01100 0.00230 -0.00212
|
|
317 10D+2 0.01665 -0.00183 -0.00670 0.00163 -0.00849
|
|
318 10D-2 0.02883 0.00106 0.00163 -0.00481 -0.01471
|
|
319 11D 0 -0.11977 0.00000 0.08820 0.15277 -0.05219
|
|
320 11D+1 -0.05504 0.02236 0.01009 0.07984 0.06269
|
|
321 11D-1 -0.03178 -0.03873 0.06820 0.01009 0.03620
|
|
322 11D+2 -0.13669 -0.03795 0.04312 -0.03772 0.06701
|
|
323 11D-2 -0.23675 0.02191 -0.03772 -0.00044 0.11607
|
|
324 12D 0 0.70953 0.00000 0.25885 0.44834 0.46685
|
|
325 12D+1 0.03689 -0.39966 1.21000 1.56660 0.11834
|
|
326 12D-1 0.02130 0.69223 0.16941 1.21000 0.06833
|
|
327 12D+2 0.65988 -1.41682 0.24445 -0.34857 -0.31136
|
|
328 12D-2 1.14294 0.81800 -0.34857 -0.15804 -0.53929
|
|
329 13F 0 0.00292 0.00000 -0.00095 -0.00164 -0.00478
|
|
330 13F+1 0.00080 -0.00042 -0.00125 0.01403 0.00228
|
|
331 13F-1 0.00046 0.00072 0.01548 -0.00125 0.00131
|
|
332 13F+2 -0.00485 -0.00131 0.00561 -0.00088 0.00398
|
|
333 13F-2 -0.00839 0.00076 -0.00088 0.00459 0.00689
|
|
334 13F+3 0.00000 -0.01161 -0.00001 0.00001 0.00000
|
|
335 13F-3 -0.01535 0.00000 -0.00160 -0.00278 0.00006
|
|
336 14F 0 0.00685 0.00000 -0.04868 -0.08432 0.00118
|
|
337 14F+1 -0.03042 0.02462 0.11695 0.11079 0.03163
|
|
338 14F-1 -0.01756 -0.04264 -0.02425 0.11695 0.01826
|
|
339 14F+2 0.01616 -0.05969 0.04825 0.08308 -0.00229
|
|
340 14F-2 0.02799 0.03446 0.08308 0.14418 -0.00396
|
|
341 14F+3 0.00000 -0.13528 0.07774 -0.04488 0.00000
|
|
342 14F-3 0.13265 0.00000 -0.00796 -0.01379 -0.00851
|
|
343 15G 0 0.00258 0.00000 -0.00583 -0.01010 -0.00265
|
|
344 15G+1 -0.00117 0.00202 -0.00129 -0.00321 -0.00021
|
|
345 15G-1 -0.00068 -0.00349 -0.00172 -0.00129 -0.00012
|
|
346 15G+2 -0.00231 0.00295 0.00522 0.00408 0.00159
|
|
347 15G-2 -0.00400 -0.00170 0.00408 0.00994 0.00275
|
|
348 15G+3 0.00000 -0.00579 0.00251 -0.00145 0.00000
|
|
349 15G-3 0.00339 0.00000 0.00606 0.01050 -0.00082
|
|
350 15G+4 -0.00568 -0.01132 0.00445 -0.00288 0.00119
|
|
351 15G-4 0.00983 -0.00654 0.00288 -0.00112 -0.00205
|
|
101 102 103 104 105
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.70873 2.70873 2.79343 2.81753 2.81753
|
|
1 1 C 1S 0.00000 0.00000 0.01950 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.01048 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.18092 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -3.37800 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 2.81213 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.41200 0.00000 0.00000
|
|
7 7PX 0.08564 0.00000 0.00000 0.00000 -0.10039
|
|
8 7PY 0.00000 0.08564 0.00000 -0.10039 0.00000
|
|
9 7PZ 0.00000 0.00000 0.07239 0.00000 0.00000
|
|
10 8PX 0.23021 0.00000 0.00000 0.00000 -0.76934
|
|
11 8PY 0.00000 0.23021 0.00000 -0.76934 0.00000
|
|
12 8PZ 0.00000 0.00000 0.20367 0.00000 0.00000
|
|
13 9PX 1.74015 0.00000 0.00000 0.00000 0.56945
|
|
14 9PY 0.00000 1.74015 0.00000 0.56945 0.00000
|
|
15 9PZ 0.00000 0.00000 0.11342 0.00000 0.00000
|
|
16 10PX -0.71213 0.00000 0.00000 0.00000 8.85731
|
|
17 10PY 0.00000 -0.71213 0.00000 8.85731 0.00000
|
|
18 10PZ 0.00000 0.00000 10.25893 0.00000 0.00000
|
|
19 11PX -0.27998 0.00000 0.00000 0.00000 0.61177
|
|
20 11PY 0.00000 -0.27998 0.00000 0.61177 0.00000
|
|
21 11PZ 0.00000 0.00000 0.70332 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.02041 0.00000 0.00000
|
|
23 12D+1 -0.00068 0.00000 0.00000 0.00000 0.00888
|
|
24 12D-1 0.00000 -0.00068 0.00000 0.00888 0.00000
|
|
25 12D+2 0.00000 0.00078 0.00000 -0.00129 0.00000
|
|
26 12D-2 0.00078 0.00000 0.00000 0.00000 -0.00129
|
|
27 13D 0 0.00000 0.00000 -0.05532 0.00000 0.00000
|
|
28 13D+1 0.01385 0.00000 0.00000 0.00000 -0.10581
|
|
29 13D-1 0.00000 0.01385 0.00000 -0.10581 0.00000
|
|
30 13D+2 0.00000 -0.00038 0.00000 -0.02473 0.00000
|
|
31 13D-2 -0.00038 0.00000 0.00000 0.00000 -0.02473
|
|
32 14D 0 0.00000 0.00000 -0.94461 0.00000 0.00000
|
|
33 14D+1 0.26188 0.00000 0.00000 0.00000 0.79003
|
|
34 14D-1 0.00000 0.26188 0.00000 0.79003 0.00000
|
|
35 14D+2 0.00000 0.92416 0.00000 -1.94875 0.00000
|
|
36 14D-2 0.92416 0.00000 0.00000 0.00000 -1.94875
|
|
37 15D 0 0.00000 0.00000 2.56115 0.00000 0.00000
|
|
38 15D+1 0.13999 0.00000 0.00000 0.00000 0.09425
|
|
39 15D-1 0.00000 0.13999 0.00000 0.09425 0.00000
|
|
40 15D+2 0.00000 1.86014 0.00000 -4.61820 0.00000
|
|
41 15D-2 1.86014 0.00000 0.00000 0.00000 -4.61820
|
|
42 16F 0 0.00000 0.00000 -0.01721 0.00000 0.00000
|
|
43 16F+1 0.00503 0.00000 0.00000 0.00000 0.01526
|
|
44 16F-1 0.00000 0.00503 0.00000 0.01526 0.00000
|
|
45 16F+2 0.00000 0.01862 0.00000 0.01539 0.00000
|
|
46 16F-2 0.01862 0.00000 0.00000 0.00000 0.01539
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.03120 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.15123 0.00000 0.00000
|
|
50 17F+1 -0.02088 0.00000 0.00000 0.00000 -0.19221
|
|
51 17F-1 0.00000 -0.02088 0.00000 -0.19221 0.00000
|
|
52 17F+2 0.00000 -0.18912 0.00000 -0.01071 0.00000
|
|
53 17F-2 -0.18912 0.00000 0.00000 0.00000 -0.01071
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.39849 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.73824 0.00000 0.00000
|
|
57 18F+1 -0.92536 0.00000 0.00000 0.00000 -1.12661
|
|
58 18F-1 0.00000 -0.92536 0.00000 -1.12661 0.00000
|
|
59 18F+2 0.00000 -0.67382 0.00000 0.38546 0.00000
|
|
60 18F-2 -0.67382 0.00000 0.00000 0.00000 0.38546
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.95101 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 -0.02622 0.00000 0.00000
|
|
64 19G+1 -0.01458 0.00000 0.00000 0.00000 0.03156
|
|
65 19G-1 0.00000 -0.01458 0.00000 0.03156 0.00000
|
|
66 19G+2 0.00000 -0.00678 0.00000 0.00423 0.00000
|
|
67 19G-2 -0.00678 0.00000 0.00000 0.00000 0.00423
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.02812 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.02582 0.00000 0.02464 0.00000
|
|
71 19G-4 0.02582 0.00000 0.00000 0.00000 -0.02464
|
|
72 20G 0 0.00000 0.00000 0.45304 0.00000 0.00000
|
|
73 20G+1 0.04113 0.00000 0.00000 0.00000 -0.01381
|
|
74 20G-1 0.00000 0.04113 0.00000 -0.01381 0.00000
|
|
75 20G+2 0.00000 0.09016 0.00000 0.25725 0.00000
|
|
76 20G-2 0.09016 0.00000 0.00000 0.00000 0.25725
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 -0.04789 0.00000 0.00000
|
|
79 20G+4 0.00000 0.26993 0.00000 0.15212 0.00000
|
|
80 20G-4 -0.26993 0.00000 0.00000 0.00000 -0.15212
|
|
81 21H 0 0.00000 0.00000 -0.01011 0.00000 0.00000
|
|
82 21H+1 0.01551 0.00000 0.00000 0.00000 0.01806
|
|
83 21H-1 0.00000 0.01551 0.00000 0.01806 0.00000
|
|
84 21H+2 0.00000 0.01573 0.00000 -0.02577 0.00000
|
|
85 21H-2 0.01573 0.00000 0.00000 0.00000 -0.02577
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.04701 0.00000 0.00000
|
|
88 21H+4 0.00000 -0.01155 0.00000 -0.00892 0.00000
|
|
89 21H-4 0.01155 0.00000 0.00000 0.00000 0.00892
|
|
90 21H+5 0.02823 0.00000 0.00000 0.00000 -0.04212
|
|
91 21H-5 0.00000 -0.02823 0.00000 0.04212 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.01783 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 -0.06809 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 -0.02884 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 -1.09323 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 4.48821 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 -6.55008 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 -4.93305 0.00000 0.00000
|
|
99 8PX 0.00155 0.00000 0.00000 0.00000 -0.00575
|
|
100 8PY 0.00000 0.00155 0.00000 -0.00575 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00570 0.00000 0.00000
|
|
102 9PX -0.00379 0.00000 0.00000 0.00000 0.01113
|
|
103 9PY 0.00000 -0.00379 0.00000 0.01113 0.00000
|
|
104 9PZ 0.00000 0.00000 -0.02021 0.00000 0.00000
|
|
105 10PX 0.00372 0.00000 0.00000 0.00000 -0.03523
|
|
106 10PY 0.00000 0.00372 0.00000 -0.03523 0.00000
|
|
107 10PZ 0.00000 0.00000 -0.01215 0.00000 0.00000
|
|
108 11PX -0.11646 0.00000 0.00000 0.00000 0.36427
|
|
109 11PY 0.00000 -0.11646 0.00000 0.36427 0.00000
|
|
110 11PZ 0.00000 0.00000 -0.74358 0.00000 0.00000
|
|
111 12PX 0.55472 0.00000 0.00000 0.00000 -0.86693
|
|
112 12PY 0.00000 0.55472 0.00000 -0.86693 0.00000
|
|
113 12PZ 0.00000 0.00000 6.70853 0.00000 0.00000
|
|
114 13PX 0.03499 0.00000 0.00000 0.00000 -0.21389
|
|
115 13PY 0.00000 0.03499 0.00000 -0.21389 0.00000
|
|
116 13PZ 0.00000 0.00000 0.68109 0.00000 0.00000
|
|
117 14D 0 0.00000 0.00000 -2.38336 0.00000 0.00000
|
|
118 14D+1 -0.50005 0.00000 0.00000 0.00000 0.72689
|
|
119 14D-1 0.00000 -0.50005 0.00000 0.72689 0.00000
|
|
120 14D+2 0.00000 -0.20085 0.00000 0.37450 0.00000
|
|
121 14D-2 -0.20085 0.00000 0.00000 0.00000 0.37450
|
|
122 15D 0 0.00000 0.00000 -0.23175 0.00000 0.00000
|
|
123 15D+1 0.00363 0.00000 0.00000 0.00000 -0.22470
|
|
124 15D-1 0.00000 0.00363 0.00000 -0.22470 0.00000
|
|
125 15D+2 0.00000 0.06361 0.00000 -0.07842 0.00000
|
|
126 15D-2 0.06361 0.00000 0.00000 0.00000 -0.07842
|
|
127 16D 0 0.00000 0.00000 0.05259 0.00000 0.00000
|
|
128 16D+1 -0.00568 0.00000 0.00000 0.00000 0.03098
|
|
129 16D-1 0.00000 -0.00568 0.00000 0.03098 0.00000
|
|
130 16D+2 0.00000 0.00742 0.00000 -0.00573 0.00000
|
|
131 16D-2 0.00742 0.00000 0.00000 0.00000 -0.00573
|
|
132 17D 0 0.00000 0.00000 -0.02319 0.00000 0.00000
|
|
133 17D+1 -0.00135 0.00000 0.00000 0.00000 -0.01069
|
|
134 17D-1 0.00000 -0.00135 0.00000 -0.01069 0.00000
|
|
135 17D+2 0.00000 0.00673 0.00000 -0.00744 0.00000
|
|
136 17D-2 0.00673 0.00000 0.00000 0.00000 -0.00744
|
|
137 18F 0 0.00000 0.00000 0.47048 0.00000 0.00000
|
|
138 18F+1 0.22144 0.00000 0.00000 0.00000 -0.61167
|
|
139 18F-1 0.00000 0.22144 0.00000 -0.61167 0.00000
|
|
140 18F+2 0.00000 0.09423 0.00000 -0.17186 0.00000
|
|
141 18F-2 0.09423 0.00000 0.00000 0.00000 -0.17186
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.29493 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 0.04537 0.00000 0.00000
|
|
145 19F+1 0.05719 0.00000 0.00000 0.00000 0.71689
|
|
146 19F-1 0.00000 0.05719 0.00000 0.71689 0.00000
|
|
147 19F+2 0.00000 0.00760 0.00000 -0.04671 0.00000
|
|
148 19F-2 0.00760 0.00000 0.00000 0.00000 -0.04671
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 -0.54768 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 -0.02298 0.00000 0.00000
|
|
152 20F+1 -0.00633 0.00000 0.00000 0.00000 -0.08958
|
|
153 20F-1 0.00000 -0.00633 0.00000 -0.08958 0.00000
|
|
154 20F+2 0.00000 0.00231 0.00000 0.00087 0.00000
|
|
155 20F-2 0.00231 0.00000 0.00000 0.00000 0.00087
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.06905 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 -0.18114 0.00000 0.00000
|
|
159 21G+1 0.01177 0.00000 0.00000 0.00000 -0.26241
|
|
160 21G-1 0.00000 0.01177 0.00000 -0.26241 0.00000
|
|
161 21G+2 0.00000 0.03801 0.00000 -0.07858 0.00000
|
|
162 21G-2 0.03801 0.00000 0.00000 0.00000 -0.07858
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.68897 0.00000 0.00000
|
|
165 21G+4 0.00000 0.91399 0.00000 0.43038 0.00000
|
|
166 21G-4 -0.91399 0.00000 0.00000 0.00000 -0.43038
|
|
167 22G 0 0.00000 0.00000 0.00708 0.00000 0.00000
|
|
168 22G+1 -0.00601 0.00000 0.00000 0.00000 0.02637
|
|
169 22G-1 0.00000 -0.00601 0.00000 0.02637 0.00000
|
|
170 22G+2 0.00000 -0.00314 0.00000 0.00847 0.00000
|
|
171 22G-2 -0.00314 0.00000 0.00000 0.00000 0.00847
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 -0.10148 0.00000 0.00000
|
|
174 22G+4 0.00000 -0.14802 0.00000 -0.06584 0.00000
|
|
175 22G-4 0.14802 0.00000 0.00000 0.00000 0.06584
|
|
176 23H 0 0.00000 0.00000 0.01487 0.00000 0.00000
|
|
177 23H+1 0.00293 0.00000 0.00000 0.00000 -0.00469
|
|
178 23H-1 0.00000 0.00293 0.00000 -0.00469 0.00000
|
|
179 23H+2 0.00000 0.00117 0.00000 0.00140 0.00000
|
|
180 23H-2 0.00117 0.00000 0.00000 0.00000 0.00140
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00635 0.00000 0.00000
|
|
183 23H+4 0.00000 -0.00186 0.00000 0.00420 0.00000
|
|
184 23H-4 0.00186 0.00000 0.00000 0.00000 -0.00420
|
|
185 23H+5 -0.00128 0.00000 0.00000 0.00000 0.00147
|
|
186 23H-5 0.00000 0.00128 0.00000 -0.00147 0.00000
|
|
187 3 H 1S 0.00000 -0.00297 0.01148 0.00825 0.00000
|
|
188 2S 0.00000 -0.29049 -0.01026 0.42215 0.00000
|
|
189 3S 0.00000 1.15785 -1.99039 -4.32572 0.00000
|
|
190 4S 0.00000 0.05649 3.92475 -6.37595 0.00000
|
|
191 5S 0.00000 0.38983 0.08482 -0.10425 0.00000
|
|
192 6PX -0.01350 0.00000 0.00000 0.00000 0.01896
|
|
193 6PY 0.00000 0.02432 -0.00521 -0.05324 0.00000
|
|
194 6PZ 0.00000 -0.02112 -0.00037 -0.00150 0.00000
|
|
195 7PX 0.08624 0.00000 0.00000 0.00000 -0.10153
|
|
196 7PY 0.00000 -0.09496 0.02165 0.24294 0.00000
|
|
197 7PZ 0.00000 0.10856 0.01729 0.03951 0.00000
|
|
198 8PX -0.81069 0.00000 0.00000 0.00000 0.54601
|
|
199 8PY 0.00000 0.23737 0.70317 -0.41554 0.00000
|
|
200 8PZ 0.00000 -0.81308 -0.76093 -1.05450 0.00000
|
|
201 9PX -1.20617 0.00000 0.00000 0.00000 0.85709
|
|
202 9PY 0.00000 0.33370 -1.91902 0.46849 0.00000
|
|
203 9PZ 0.00000 -0.47092 -0.53520 -2.08505 0.00000
|
|
204 10D 0 0.00000 0.01710 -0.01067 -0.01472 0.00000
|
|
205 10D+1 -0.00839 0.00000 0.00000 0.00000 0.00509
|
|
206 10D-1 0.00000 0.01544 -0.01751 -0.03069 0.00000
|
|
207 10D+2 0.00000 0.01433 -0.01785 -0.02971 0.00000
|
|
208 10D-2 -0.00325 0.00000 0.00000 0.00000 -0.00824
|
|
209 11D 0 0.00000 -0.11642 0.06226 0.10124 0.00000
|
|
210 11D+1 0.03138 0.00000 0.00000 0.00000 -0.01873
|
|
211 11D-1 0.00000 -0.08860 0.16793 0.24278 0.00000
|
|
212 11D+2 0.00000 -0.11017 0.14211 0.23527 0.00000
|
|
213 11D-2 0.05324 0.00000 0.00000 0.00000 0.04072
|
|
214 12D 0 0.00000 0.19645 -0.67435 -1.11069 0.00000
|
|
215 12D+1 -0.54692 0.00000 0.00000 0.00000 0.11489
|
|
216 12D-1 0.00000 0.87622 0.13556 0.29718 0.00000
|
|
217 12D+2 0.00000 0.29938 -0.58863 -1.06266 0.00000
|
|
218 12D-2 0.69348 0.00000 0.00000 0.00000 -0.37163
|
|
219 13F 0 0.00000 -0.00277 -0.00085 0.00162 0.00000
|
|
220 13F+1 0.00005 0.00000 0.00000 0.00000 0.00595
|
|
221 13F-1 0.00000 0.00442 0.00131 0.00014 0.00000
|
|
222 13F+2 0.00000 -0.00067 0.00401 0.00126 0.00000
|
|
223 13F-2 0.00682 0.00000 0.00000 0.00000 -0.00475
|
|
224 13F+3 0.00375 0.00000 0.00000 0.00000 -0.00386
|
|
225 13F-3 0.00000 0.00197 -0.00039 -0.00609 0.00000
|
|
226 14F 0 0.00000 0.01763 0.06794 0.05879 0.00000
|
|
227 14F+1 0.01004 0.00000 0.00000 0.00000 -0.04273
|
|
228 14F-1 0.00000 0.02697 0.05324 0.11249 0.00000
|
|
229 14F+2 0.00000 0.02815 0.06141 0.12377 0.00000
|
|
230 14F-2 0.01986 0.00000 0.00000 0.00000 0.00544
|
|
231 14F+3 0.08717 0.00000 0.00000 0.00000 0.00145
|
|
232 14F-3 0.00000 0.00976 0.00266 0.02077 0.00000
|
|
233 15G 0 0.00000 0.00123 0.00271 0.00680 0.00000
|
|
234 15G+1 0.00089 0.00000 0.00000 0.00000 -0.00161
|
|
235 15G-1 0.00000 -0.00041 -0.00165 -0.00024 0.00000
|
|
236 15G+2 0.00000 0.00148 0.00359 0.00742 0.00000
|
|
237 15G-2 0.00010 0.00000 0.00000 0.00000 0.00010
|
|
238 15G+3 0.00344 0.00000 0.00000 0.00000 -0.00204
|
|
239 15G-3 0.00000 -0.00287 -0.00044 -0.00494 0.00000
|
|
240 15G+4 0.00000 -0.00015 0.00247 -0.00029 0.00000
|
|
241 15G-4 -0.00505 0.00000 0.00000 0.00000 -0.00116
|
|
242 4 H 1S -0.00258 0.00149 0.01148 -0.00412 0.00714
|
|
243 2S -0.25157 0.14524 -0.01026 -0.21107 0.36559
|
|
244 3S 1.00273 -0.57892 -1.99039 2.16286 -3.74619
|
|
245 4S 0.04892 -0.02824 3.92475 3.18798 -5.52174
|
|
246 5S 0.33760 -0.19492 0.08482 0.05213 -0.09029
|
|
247 6PX 0.01487 -0.01638 -0.00451 0.03126 -0.03519
|
|
248 6PY -0.01638 -0.00405 0.00260 0.00091 0.03126
|
|
249 6PZ -0.01829 0.01056 -0.00037 0.00075 -0.00130
|
|
250 7PX -0.04966 0.07846 0.01875 -0.14916 0.15682
|
|
251 7PY 0.07846 0.04094 -0.01082 -0.01542 -0.14916
|
|
252 7PZ 0.09402 -0.05428 0.01729 -0.01976 0.03422
|
|
253 8PX -0.02465 -0.45382 0.60896 0.41637 -0.17515
|
|
254 8PY -0.45382 -0.54868 -0.35159 0.30562 0.41637
|
|
255 8PZ -0.70415 0.40654 -0.76093 0.52725 -0.91323
|
|
256 9PX -0.05126 -0.66679 -1.66192 0.16827 0.56564
|
|
257 9PY -0.66679 -0.82120 0.95951 0.75994 0.16827
|
|
258 9PZ -0.40783 0.23546 -0.53520 1.04253 -1.80571
|
|
259 10D 0 0.01481 -0.00855 -0.01067 0.00736 -0.01275
|
|
260 10D+1 0.00948 -0.01032 -0.01516 0.01549 -0.02175
|
|
261 10D-1 -0.01032 -0.00243 0.00875 -0.00386 0.01549
|
|
262 10D+2 -0.00762 0.00114 0.00893 -0.01361 0.00930
|
|
263 10D-2 0.00994 -0.00762 -0.01546 0.00930 -0.02434
|
|
264 11D 0 -0.10082 0.05821 0.06226 -0.05062 0.08768
|
|
265 11D+1 -0.05861 0.05196 0.14544 -0.11323 0.17740
|
|
266 11D-1 0.05196 0.00139 -0.08397 0.04665 -0.11323
|
|
267 11D+2 0.07076 0.01239 -0.07105 0.08936 -0.08424
|
|
268 11D-2 -0.06932 0.07076 0.12307 -0.08424 0.18664
|
|
269 12D 0 0.17013 -0.09822 -0.67435 0.55534 -0.96188
|
|
270 12D+1 0.52043 -0.61623 0.11740 -0.07893 0.25161
|
|
271 12D-1 -0.61623 -0.19113 -0.06778 0.16046 -0.07893
|
|
272 12D+2 0.17065 0.59496 0.29432 -0.54438 0.29923
|
|
273 12D-2 0.39791 0.17065 -0.50977 0.29923 -0.88990
|
|
274 13F 0 -0.00240 0.00139 -0.00085 -0.00081 0.00140
|
|
275 13F+1 0.00333 -0.00189 0.00113 0.00252 0.00159
|
|
276 13F-1 -0.00189 0.00114 -0.00065 0.00450 0.00252
|
|
277 13F+2 0.00324 0.00495 -0.00200 -0.00325 -0.00260
|
|
278 13F-2 0.00120 0.00324 0.00347 -0.00260 -0.00024
|
|
279 13F+3 -0.00188 -0.00325 0.00000 0.00335 0.00193
|
|
280 13F-3 0.00171 -0.00099 -0.00039 0.00304 -0.00527
|
|
281 14F 0 0.01527 -0.00882 0.06794 -0.02940 0.05091
|
|
282 14F+1 0.02273 -0.00733 0.04610 -0.06721 0.07369
|
|
283 14F-1 -0.00733 0.01427 -0.02662 -0.00392 -0.06721
|
|
284 14F+2 -0.00359 0.02193 -0.03070 0.03502 -0.05124
|
|
285 14F-2 0.02608 -0.00359 0.05318 -0.05124 0.09419
|
|
286 14F+3 -0.04359 -0.07550 0.00000 -0.00126 -0.00073
|
|
287 14F-3 0.00845 -0.00488 0.00266 -0.01039 0.01799
|
|
288 15G 0 0.00106 -0.00061 0.00271 -0.00340 0.00589
|
|
289 15G+1 -0.00008 0.00056 -0.00143 -0.00059 -0.00059
|
|
290 15G-1 0.00056 0.00057 0.00083 -0.00127 -0.00059
|
|
291 15G+2 -0.00060 0.00044 -0.00179 0.00193 -0.00317
|
|
292 15G-2 0.00113 -0.00060 0.00311 -0.00317 0.00559
|
|
293 15G+3 -0.00172 -0.00298 0.00000 0.00177 0.00102
|
|
294 15G-3 -0.00249 0.00144 -0.00044 0.00247 -0.00428
|
|
295 15G+4 0.00225 0.00375 -0.00124 0.00079 0.00063
|
|
296 15G-4 -0.00115 -0.00225 -0.00214 -0.00063 -0.00007
|
|
297 5 H 1S 0.00258 0.00149 0.01148 -0.00412 -0.00714
|
|
298 2S 0.25157 0.14524 -0.01026 -0.21107 -0.36559
|
|
299 3S -1.00273 -0.57892 -1.99039 2.16286 3.74619
|
|
300 4S -0.04892 -0.02824 3.92475 3.18798 5.52174
|
|
301 5S -0.33760 -0.19492 0.08482 0.05213 0.09029
|
|
302 6PX 0.01487 0.01638 0.00451 -0.03126 -0.03519
|
|
303 6PY 0.01638 -0.00405 0.00260 0.00091 -0.03126
|
|
304 6PZ 0.01829 0.01056 -0.00037 0.00075 0.00130
|
|
305 7PX -0.04966 -0.07846 -0.01875 0.14916 0.15682
|
|
306 7PY -0.07846 0.04094 -0.01082 -0.01542 0.14916
|
|
307 7PZ -0.09402 -0.05428 0.01729 -0.01976 -0.03422
|
|
308 8PX -0.02465 0.45382 -0.60896 -0.41637 -0.17515
|
|
309 8PY 0.45382 -0.54868 -0.35159 0.30562 -0.41637
|
|
310 8PZ 0.70415 0.40654 -0.76093 0.52725 0.91323
|
|
311 9PX -0.05126 0.66679 1.66192 -0.16827 0.56564
|
|
312 9PY 0.66679 -0.82120 0.95951 0.75994 -0.16827
|
|
313 9PZ 0.40783 0.23546 -0.53520 1.04253 1.80571
|
|
314 10D 0 -0.01481 -0.00855 -0.01067 0.00736 0.01275
|
|
315 10D+1 0.00948 0.01032 0.01516 -0.01549 -0.02175
|
|
316 10D-1 0.01032 -0.00243 0.00875 -0.00386 -0.01549
|
|
317 10D+2 0.00762 0.00114 0.00893 -0.01361 -0.00930
|
|
318 10D-2 0.00994 0.00762 0.01546 -0.00930 -0.02434
|
|
319 11D 0 0.10082 0.05821 0.06226 -0.05062 -0.08768
|
|
320 11D+1 -0.05861 -0.05196 -0.14544 0.11323 0.17740
|
|
321 11D-1 -0.05196 0.00139 -0.08397 0.04665 0.11323
|
|
322 11D+2 -0.07076 0.01239 -0.07105 0.08936 0.08424
|
|
323 11D-2 -0.06932 -0.07076 -0.12307 0.08424 0.18664
|
|
324 12D 0 -0.17013 -0.09822 -0.67435 0.55534 0.96188
|
|
325 12D+1 0.52043 0.61623 -0.11740 0.07893 0.25161
|
|
326 12D-1 0.61623 -0.19113 -0.06778 0.16046 0.07893
|
|
327 12D+2 -0.17065 0.59496 0.29432 -0.54438 -0.29923
|
|
328 12D-2 0.39791 -0.17065 0.50977 -0.29923 -0.88990
|
|
329 13F 0 0.00240 0.00139 -0.00085 -0.00081 -0.00140
|
|
330 13F+1 0.00333 0.00189 -0.00113 -0.00252 0.00159
|
|
331 13F-1 0.00189 0.00114 -0.00065 0.00450 -0.00252
|
|
332 13F+2 -0.00324 0.00495 -0.00200 -0.00325 0.00260
|
|
333 13F-2 0.00120 -0.00324 -0.00347 0.00260 -0.00024
|
|
334 13F+3 -0.00188 0.00325 0.00000 -0.00335 0.00193
|
|
335 13F-3 -0.00171 -0.00099 -0.00039 0.00304 0.00527
|
|
336 14F 0 -0.01527 -0.00882 0.06794 -0.02940 -0.05091
|
|
337 14F+1 0.02273 0.00733 -0.04610 0.06721 0.07369
|
|
338 14F-1 0.00733 0.01427 -0.02662 -0.00392 0.06721
|
|
339 14F+2 0.00359 0.02193 -0.03070 0.03502 0.05124
|
|
340 14F-2 0.02608 0.00359 -0.05318 0.05124 0.09419
|
|
341 14F+3 -0.04359 0.07550 0.00000 0.00126 -0.00073
|
|
342 14F-3 -0.00845 -0.00488 0.00266 -0.01039 -0.01799
|
|
343 15G 0 -0.00106 -0.00061 0.00271 -0.00340 -0.00589
|
|
344 15G+1 -0.00008 -0.00056 0.00143 0.00059 -0.00059
|
|
345 15G-1 -0.00056 0.00057 0.00083 -0.00127 0.00059
|
|
346 15G+2 0.00060 0.00044 -0.00179 0.00193 0.00317
|
|
347 15G-2 0.00113 0.00060 -0.00311 0.00317 0.00559
|
|
348 15G+3 -0.00172 0.00298 0.00000 -0.00177 0.00102
|
|
349 15G-3 0.00249 0.00144 -0.00044 0.00247 0.00428
|
|
350 15G+4 -0.00225 0.00375 -0.00124 0.00079 -0.00063
|
|
351 15G-4 -0.00115 0.00225 0.00214 0.00063 -0.00007
|
|
106 107 108 109 110
|
|
(A1)--V (A2)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 2.94036 2.94739 2.96287 2.96287 2.99640
|
|
1 1 C 1S 0.08068 0.00000 0.00000 0.00000 -0.02053
|
|
2 2S -0.14090 0.00000 0.00000 0.00000 0.07064
|
|
3 3S 0.37031 0.00000 0.00000 0.00000 0.08189
|
|
4 4S -5.74059 0.00000 0.00000 0.00000 -1.83604
|
|
5 5S 9.12417 0.00000 0.00000 0.00000 8.53993
|
|
6 6S -0.72581 0.00000 0.00000 0.00000 6.14891
|
|
7 7PX 0.00000 0.00000 0.00000 0.03644 0.00000
|
|
8 7PY 0.00000 0.00000 0.03644 0.00000 0.00000
|
|
9 7PZ -0.03496 0.00000 0.00000 0.00000 0.08758
|
|
10 8PX 0.00000 0.00000 0.00000 0.47422 0.00000
|
|
11 8PY 0.00000 0.00000 0.47422 0.00000 0.00000
|
|
12 8PZ 0.18200 0.00000 0.00000 0.00000 0.46413
|
|
13 9PX 0.00000 0.00000 0.00000 -3.60735 0.00000
|
|
14 9PY 0.00000 0.00000 -3.60735 0.00000 0.00000
|
|
15 9PZ -0.72948 0.00000 0.00000 0.00000 -1.87748
|
|
16 10PX 0.00000 0.00000 0.00000 -1.13142 0.00000
|
|
17 10PY 0.00000 0.00000 -1.13142 0.00000 0.00000
|
|
18 10PZ -1.84204 0.00000 0.00000 0.00000 7.42928
|
|
19 11PX 0.00000 0.00000 0.00000 -0.27369 0.00000
|
|
20 11PY 0.00000 0.00000 -0.27369 0.00000 0.00000
|
|
21 11PZ -0.14621 0.00000 0.00000 0.00000 0.67528
|
|
22 12D 0 0.01882 0.00000 0.00000 0.00000 0.01999
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.01961 0.00000
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289 15G+1 0.00205 -0.00075 -0.00187 0.00119 -0.00006
|
|
290 15G-1 -0.00118 -0.00130 -0.00097 -0.00187 0.00004
|
|
291 15G+2 0.00225 0.00398 0.00010 0.00009 0.00099
|
|
292 15G-2 -0.00390 0.00230 0.00009 0.00000 -0.00172
|
|
293 15G+3 0.00000 -0.00118 0.00346 0.00200 0.00000
|
|
294 15G-3 0.00471 0.00000 -0.00099 0.00172 0.00192
|
|
295 15G+4 -0.00026 -0.00490 0.00292 -0.00105 0.00151
|
|
296 15G-4 -0.00044 0.00283 0.00105 -0.00413 0.00262
|
|
297 5 H 1S 0.01979 0.00000 -0.00008 -0.00014 -0.00183
|
|
298 2S 0.30392 0.00000 0.21371 0.37016 -0.23657
|
|
299 3S -3.21409 0.00000 -2.24162 -3.88260 -1.68483
|
|
300 4S 0.91066 0.00000 -0.68941 -1.19409 -0.72864
|
|
301 5S -0.13295 0.00000 -0.14617 -0.25318 -0.11497
|
|
302 6PX 0.03116 0.00536 0.00173 -0.00021 -0.01451
|
|
303 6PY 0.01799 -0.00929 -0.00221 0.00173 -0.00838
|
|
304 6PZ 0.02483 0.00000 0.00233 0.00403 -0.00932
|
|
305 7PX -0.16232 -0.03666 0.01603 0.05305 0.08120
|
|
306 7PY -0.09372 0.06350 0.03454 0.01603 0.04688
|
|
307 7PZ -0.14209 0.00000 -0.00785 -0.01360 0.04704
|
|
308 8PX -0.39172 0.45909 -0.63863 -1.40161 -0.88013
|
|
309 8PY -0.22616 -0.79517 -0.66418 -0.63863 -0.50814
|
|
310 8PZ 0.69078 0.00000 -0.05586 -0.09675 -0.48691
|
|
311 9PX 0.19373 0.32912 0.05486 -0.63330 0.06023
|
|
312 9PY 0.11185 -0.57005 -0.69665 0.05486 0.03478
|
|
313 9PZ 0.78920 0.00000 -0.15584 -0.26992 -0.77015
|
|
314 10D 0 -0.01035 0.00000 -0.00823 -0.01426 -0.01080
|
|
315 10D+1 0.00721 0.00231 -0.00632 0.00321 0.00051
|
|
316 10D-1 0.00416 -0.00400 0.01051 -0.00632 0.00030
|
|
317 10D+2 0.01241 -0.01277 0.00486 0.01394 0.00087
|
|
318 10D-2 0.02150 0.00737 0.01394 0.02096 0.00151
|
|
319 11D 0 0.11486 0.00000 0.06698 0.11601 0.06461
|
|
320 11D+1 -0.07101 -0.00903 0.02396 -0.03250 -0.01219
|
|
321 11D-1 -0.04100 0.01565 -0.06016 0.02396 -0.00704
|
|
322 11D+2 -0.12320 0.09774 -0.03608 -0.11114 -0.00926
|
|
323 11D-2 -0.21340 -0.05643 -0.11114 -0.16442 -0.01604
|
|
324 12D 0 0.20710 0.00000 0.01757 0.03043 -0.31960
|
|
325 12D+1 0.77101 0.15846 -0.23149 -0.04738 -0.12618
|
|
326 12D-1 0.44515 -0.27446 0.21992 -0.23149 -0.07285
|
|
327 12D+2 0.30086 0.42796 0.11099 -0.22581 -0.13999
|
|
328 12D-2 0.52110 -0.24708 -0.22581 -0.14975 -0.24246
|
|
329 13F 0 -0.00234 0.00000 0.00284 0.00492 -0.00299
|
|
330 13F+1 0.00403 0.00231 -0.00627 0.00251 0.00196
|
|
331 13F-1 0.00233 -0.00400 0.00975 -0.00627 0.00113
|
|
332 13F+2 -0.00171 0.00050 -0.00018 0.00021 -0.00019
|
|
333 13F-2 -0.00296 -0.00029 0.00021 0.00006 -0.00033
|
|
334 13F+3 0.00000 0.00421 -0.00061 0.00035 0.00000
|
|
335 13F-3 -0.00612 0.00000 -0.00390 -0.00675 0.00299
|
|
336 14F 0 0.00117 0.00000 -0.00579 -0.01003 0.02877
|
|
337 14F+1 0.06369 -0.03493 0.06717 0.04183 0.00412
|
|
338 14F-1 0.03677 0.06050 -0.03574 0.06717 0.00238
|
|
339 14F+2 0.03167 0.00739 -0.02009 -0.01120 -0.00142
|
|
340 14F-2 0.05485 -0.00427 -0.01120 -0.03301 -0.00245
|
|
341 14F+3 0.00000 0.08691 0.03290 -0.01900 0.00000
|
|
342 14F-3 -0.02389 0.00000 -0.03383 -0.05860 -0.05235
|
|
343 15G 0 -0.00228 0.00000 0.00011 0.00019 -0.00020
|
|
344 15G+1 -0.00205 -0.00075 0.00187 0.00119 0.00006
|
|
345 15G-1 -0.00118 0.00130 -0.00097 0.00187 0.00004
|
|
346 15G+2 0.00225 -0.00398 0.00010 -0.00009 0.00099
|
|
347 15G-2 0.00390 0.00230 -0.00009 0.00000 0.00172
|
|
348 15G+3 0.00000 -0.00118 -0.00346 0.00200 0.00000
|
|
349 15G-3 0.00471 0.00000 -0.00099 -0.00172 0.00192
|
|
350 15G+4 -0.00026 0.00490 0.00292 0.00105 0.00151
|
|
351 15G-4 0.00044 0.00283 -0.00105 -0.00413 -0.00262
|
|
111 112 113 114 115
|
|
(E)--V (E)--V (A2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 3.08849 3.08849 3.12056 3.12488 3.22685
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01909 -0.02231
|
|
2 2S 0.00000 0.00000 0.00000 0.02625 0.02706
|
|
3 3S 0.00000 0.00000 0.00000 0.50084 -0.14564
|
|
4 4S 0.00000 0.00000 0.00000 -8.19035 1.91541
|
|
5 5S 0.00000 0.00000 0.00000 21.25009 -0.54231
|
|
6 6S 0.00000 0.00000 0.00000 0.93271 -1.30741
|
|
7 7PX -0.10491 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.10491 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.01683 -0.01764
|
|
10 8PX 0.97555 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.97555 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.34084 -0.62751
|
|
13 9PX -12.37744 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -12.37744 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -1.72285 4.57643
|
|
16 10PX -11.23928 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -11.23928 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 3.84082 -3.96367
|
|
19 11PX 0.26820 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.26820 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.33677 -0.46846
|
|
22 12D 0 0.00000 0.00000 0.00000 0.01919 -0.06433
|
|
23 12D+1 -0.00908 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.00908 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00608 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00608 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.14633 0.19145
|
|
28 13D+1 -0.09175 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.09175 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.23669 0.00000 0.00000 0.00000
|
|
31 13D-2 -0.23669 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.11914 -2.76564
|
|
33 14D+1 4.69115 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 4.69115 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 8.98159 0.00000 0.00000 0.00000
|
|
36 14D-2 8.98159 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 1.49744 -3.52131
|
|
38 15D+1 1.62261 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 1.62261 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 4.38806 0.00000 0.00000 0.00000
|
|
41 15D-2 4.38806 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.06493 0.00785
|
|
43 16F+1 -0.00675 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 -0.00675 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.08552 0.00000 0.00000 0.00000
|
|
46 16F-2 0.08552 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.03730 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.03332 -0.01699
|
|
49 17F 0 0.00000 0.00000 0.00000 0.46686 -0.09229
|
|
50 17F+1 0.19948 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.19948 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 -0.94290 0.00000 0.00000 0.00000
|
|
53 17F-2 -0.94290 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.37934 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.37405 0.19999
|
|
56 18F 0 0.00000 0.00000 0.00000 2.03163 -2.40581
|
|
57 18F+1 0.34361 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.34361 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 -3.14094 0.00000 0.00000 0.00000
|
|
60 18F-2 -3.14094 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 4.02480 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -3.29807 -1.35808
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.00992 0.01966
|
|
64 19G+1 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 -0.01055 0.00000 0.00000 0.00000
|
|
67 19G-2 -0.01055 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.01223 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.00175 -0.01732
|
|
70 19G+4 0.00000 -0.00878 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00878 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.02637 0.27327
|
|
73 20G+1 -0.63876 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 -0.63876 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.01920 0.00000 0.00000 0.00000
|
|
76 20G-2 0.01920 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.60305 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.55655 -0.35313
|
|
79 20G+4 0.00000 -0.35052 0.00000 0.00000 0.00000
|
|
80 20G-4 0.35052 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 -0.00118 -0.00786
|
|
82 21H+1 0.02347 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.02347 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.05627 0.00000 0.00000 0.00000
|
|
85 21H-2 0.05627 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.01758 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 -0.02586 0.07391
|
|
88 21H+4 0.00000 0.03061 0.00000 0.00000 0.00000
|
|
89 21H-4 -0.03061 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.06734 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 -0.06734 0.00000 0.00000 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.02873 0.00269
|
|
93 2S 0.00000 0.00000 0.00000 -0.07918 0.00784
|
|
94 3S 0.00000 0.00000 0.00000 0.04679 0.05676
|
|
95 4S 0.00000 0.00000 0.00000 -1.15701 0.32118
|
|
96 5S 0.00000 0.00000 0.00000 5.01529 -1.72782
|
|
97 6S 0.00000 0.00000 0.00000 -5.64645 4.29633
|
|
98 7S 0.00000 0.00000 0.00000 -6.30521 3.46017
|
|
99 8PX 0.00642 0.00000 0.00000 0.00000 0.00000
|
|
100 8PY 0.00000 0.00642 0.00000 0.00000 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00000 0.02190 0.01758
|
|
102 9PX -0.02665 0.00000 0.00000 0.00000 0.00000
|
|
103 9PY 0.00000 -0.02665 0.00000 0.00000 0.00000
|
|
104 9PZ 0.00000 0.00000 0.00000 -0.06162 -0.04811
|
|
105 10PX -0.06971 0.00000 0.00000 0.00000 0.00000
|
|
106 10PY 0.00000 -0.06971 0.00000 0.00000 0.00000
|
|
107 10PZ 0.00000 0.00000 0.00000 0.01969 -0.01790
|
|
108 11PX -0.06028 0.00000 0.00000 0.00000 0.00000
|
|
109 11PY 0.00000 -0.06028 0.00000 0.00000 0.00000
|
|
110 11PZ 0.00000 0.00000 0.00000 -1.71177 -0.36855
|
|
111 12PX 0.25442 0.00000 0.00000 0.00000 0.00000
|
|
112 12PY 0.00000 0.25442 0.00000 0.00000 0.00000
|
|
113 12PZ 0.00000 0.00000 0.00000 8.82413 -4.06856
|
|
114 13PX 0.13079 0.00000 0.00000 0.00000 0.00000
|
|
115 13PY 0.00000 0.13079 0.00000 0.00000 0.00000
|
|
116 13PZ 0.00000 0.00000 0.00000 1.10605 -0.51831
|
|
117 14D 0 0.00000 0.00000 0.00000 -4.58830 1.19758
|
|
118 14D+1 -0.42786 0.00000 0.00000 0.00000 0.00000
|
|
119 14D-1 0.00000 -0.42786 0.00000 0.00000 0.00000
|
|
120 14D+2 0.00000 -0.00787 0.00000 0.00000 0.00000
|
|
121 14D-2 -0.00787 0.00000 0.00000 0.00000 0.00000
|
|
122 15D 0 0.00000 0.00000 0.00000 0.16381 0.47001
|
|
123 15D+1 0.03204 0.00000 0.00000 0.00000 0.00000
|
|
124 15D-1 0.00000 0.03204 0.00000 0.00000 0.00000
|
|
125 15D+2 0.00000 0.03185 0.00000 0.00000 0.00000
|
|
126 15D-2 0.03185 0.00000 0.00000 0.00000 0.00000
|
|
127 16D 0 0.00000 0.00000 0.00000 -0.01286 0.09309
|
|
128 16D+1 0.12995 0.00000 0.00000 0.00000 0.00000
|
|
129 16D-1 0.00000 0.12995 0.00000 0.00000 0.00000
|
|
130 16D+2 0.00000 0.06675 0.00000 0.00000 0.00000
|
|
131 16D-2 0.06675 0.00000 0.00000 0.00000 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 -0.01171 0.05365
|
|
133 17D+1 0.01625 0.00000 0.00000 0.00000 0.00000
|
|
134 17D-1 0.00000 0.01625 0.00000 0.00000 0.00000
|
|
135 17D+2 0.00000 0.01369 0.00000 0.00000 0.00000
|
|
136 17D-2 0.01369 0.00000 0.00000 0.00000 0.00000
|
|
137 18F 0 0.00000 0.00000 0.00000 1.65453 0.76053
|
|
138 18F+1 0.92460 0.00000 0.00000 0.00000 0.00000
|
|
139 18F-1 0.00000 0.92460 0.00000 0.00000 0.00000
|
|
140 18F+2 0.00000 0.18677 0.00000 0.00000 0.00000
|
|
141 18F-2 0.18677 0.00000 0.00000 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 -0.56493 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.68805 -0.22385
|
|
144 19F 0 0.00000 0.00000 0.00000 -0.10813 -1.41469
|
|
145 19F+1 -1.07978 0.00000 0.00000 0.00000 0.00000
|
|
146 19F-1 0.00000 -1.07978 0.00000 0.00000 0.00000
|
|
147 19F+2 0.00000 -0.47934 0.00000 0.00000 0.00000
|
|
148 19F-2 -0.47934 0.00000 0.00000 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.51593 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 -0.67102 0.31580
|
|
151 20F 0 0.00000 0.00000 0.00000 -0.01385 0.16043
|
|
152 20F+1 0.10135 0.00000 0.00000 0.00000 0.00000
|
|
153 20F-1 0.00000 0.10135 0.00000 0.00000 0.00000
|
|
154 20F+2 0.00000 0.05760 0.00000 0.00000 0.00000
|
|
155 20F-2 0.05760 0.00000 0.00000 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 -0.06891 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.08326 -0.03378
|
|
158 21G 0 0.00000 0.00000 0.00000 -0.49807 -0.28257
|
|
159 21G+1 -0.17982 0.00000 0.00000 0.00000 0.00000
|
|
160 21G-1 0.00000 -0.17982 0.00000 0.00000 0.00000
|
|
161 21G+2 0.00000 -0.01360 0.00000 0.00000 0.00000
|
|
162 21G-2 -0.01360 0.00000 0.00000 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.94318 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 -0.85402 0.02147
|
|
165 21G+4 0.00000 0.08890 0.00000 0.00000 0.00000
|
|
166 21G-4 -0.08890 0.00000 0.00000 0.00000 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 0.05390 0.04337
|
|
168 22G+1 0.02548 0.00000 0.00000 0.00000 0.00000
|
|
169 22G-1 0.00000 0.02548 0.00000 0.00000 0.00000
|
|
170 22G+2 0.00000 0.00964 0.00000 0.00000 0.00000
|
|
171 22G-2 0.00964 0.00000 0.00000 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 -0.12759 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.11799 0.00187
|
|
174 22G+4 0.00000 -0.01160 0.00000 0.00000 0.00000
|
|
175 22G-4 0.01160 0.00000 0.00000 0.00000 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 0.04151 -0.00975
|
|
177 23H+1 0.01510 0.00000 0.00000 0.00000 0.00000
|
|
178 23H-1 0.00000 0.01510 0.00000 0.00000 0.00000
|
|
179 23H+2 0.00000 -0.01732 0.00000 0.00000 0.00000
|
|
180 23H-2 -0.01732 0.00000 0.00000 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.02131 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 -0.01419 0.00526
|
|
183 23H+4 0.00000 0.00417 0.00000 0.00000 0.00000
|
|
184 23H-4 -0.00417 0.00000 0.00000 0.00000 0.00000
|
|
185 23H+5 -0.00072 0.00000 0.00000 0.00000 0.00000
|
|
186 23H-5 0.00000 0.00072 0.00000 0.00000 0.00000
|
|
187 3 H 1S 0.00000 -0.01360 0.00000 0.00584 -0.00590
|
|
188 2S 0.00000 -0.69251 0.00000 -0.10322 -0.21665
|
|
189 3S 0.00000 15.82036 0.00000 -6.72170 0.71414
|
|
190 4S 0.00000 12.87614 0.00000 1.78180 -2.29262
|
|
191 5S 0.00000 -0.88956 0.00000 0.08600 0.13587
|
|
192 6PX -0.03801 0.00000 0.03751 0.00000 0.00000
|
|
193 6PY 0.00000 -0.01249 0.00000 -0.00210 0.00339
|
|
194 6PZ 0.00000 -0.00728 0.00000 -0.00913 -0.03362
|
|
195 7PX 0.22034 0.00000 -0.22617 0.00000 0.00000
|
|
196 7PY 0.00000 0.14516 0.00000 0.00716 -0.00723
|
|
197 7PZ 0.00000 0.01880 0.00000 0.04068 0.20133
|
|
198 8PX -1.70137 0.00000 2.41434 0.00000 0.00000
|
|
199 8PY 0.00000 -6.74215 0.00000 1.93023 -0.76401
|
|
200 8PZ 0.00000 1.28461 0.00000 -0.67799 -1.51445
|
|
201 9PX -1.79219 0.00000 1.14614 0.00000 0.00000
|
|
202 9PY 0.00000 -5.64283 0.00000 -0.67530 0.26867
|
|
203 9PZ 0.00000 1.37564 0.00000 1.01583 -1.43428
|
|
204 10D 0 0.00000 0.00508 0.00000 -0.01441 0.00891
|
|
205 10D+1 -0.00192 0.00000 0.01339 0.00000 0.00000
|
|
206 10D-1 0.00000 0.01140 0.00000 -0.01137 0.00335
|
|
207 10D+2 0.00000 0.02081 0.00000 -0.01195 0.01259
|
|
208 10D-2 0.00759 0.00000 0.02984 0.00000 0.00000
|
|
209 11D 0 0.00000 -0.18027 0.00000 0.13986 -0.07664
|
|
210 11D+1 0.00558 0.00000 -0.06618 0.00000 0.00000
|
|
211 11D-1 0.00000 -0.23285 0.00000 0.11139 -0.01684
|
|
212 11D+2 0.00000 -0.40200 0.00000 0.17332 -0.12133
|
|
213 11D-2 -0.03444 0.00000 -0.20578 0.00000 0.00000
|
|
214 12D 0 0.00000 -1.12470 0.00000 -0.14029 -0.84334
|
|
215 12D+1 -0.17993 0.00000 0.75604 0.00000 0.00000
|
|
216 12D-1 0.00000 -0.57393 0.00000 -0.83031 1.05944
|
|
217 12D+2 0.00000 -1.87147 0.00000 -0.03116 -0.03258
|
|
218 12D-2 1.54469 0.00000 -0.84999 0.00000 0.00000
|
|
219 13F 0 0.00000 -0.01049 0.00000 -0.00075 -0.00033
|
|
220 13F+1 0.00506 0.00000 0.00291 0.00000 0.00000
|
|
221 13F-1 0.00000 0.01709 0.00000 -0.00769 -0.00210
|
|
222 13F+2 0.00000 -0.02355 0.00000 0.01089 0.00164
|
|
223 13F-2 0.00630 0.00000 0.00303 0.00000 0.00000
|
|
224 13F+3 0.00400 0.00000 -0.00366 0.00000 0.00000
|
|
225 13F-3 0.00000 0.02153 0.00000 -0.00428 0.00984
|
|
226 14F 0 0.00000 -0.01455 0.00000 -0.00690 0.04077
|
|
227 14F+1 -0.00563 0.00000 -0.07702 0.00000 0.00000
|
|
228 14F-1 0.00000 0.05961 0.00000 -0.01990 0.18195
|
|
229 14F+2 0.00000 0.04227 0.00000 -0.09819 0.07082
|
|
230 14F-2 0.02868 0.00000 -0.06067 0.00000 0.00000
|
|
231 14F+3 0.13665 0.00000 -0.15837 0.00000 0.00000
|
|
232 14F-3 0.00000 0.08011 0.00000 -0.04171 0.03024
|
|
233 15G 0 0.00000 0.00508 0.00000 -0.00168 0.00664
|
|
234 15G+1 0.00237 0.00000 -0.00156 0.00000 0.00000
|
|
235 15G-1 0.00000 0.00041 0.00000 0.00438 -0.00378
|
|
236 15G+2 0.00000 0.00568 0.00000 -0.00323 0.00914
|
|
237 15G-2 -0.00054 0.00000 0.00408 0.00000 0.00000
|
|
238 15G+3 0.00641 0.00000 -0.00072 0.00000 0.00000
|
|
239 15G-3 0.00000 -0.00180 0.00000 0.00597 -0.00406
|
|
240 15G+4 0.00000 0.00348 0.00000 -0.00087 0.00608
|
|
241 15G-4 -0.01225 0.00000 0.00834 0.00000 0.00000
|
|
242 4 H 1S -0.01178 0.00680 0.00000 0.00584 -0.00590
|
|
243 2S -0.59973 0.34626 0.00000 -0.10322 -0.21665
|
|
244 3S 13.70084 -7.91018 0.00000 -6.72170 0.71414
|
|
245 4S 11.15107 -6.43807 0.00000 1.78180 -2.29262
|
|
246 5S -0.77038 0.44478 0.00000 0.08600 0.13587
|
|
247 6PX -0.01887 -0.01105 -0.01875 -0.00182 0.00294
|
|
248 6PY -0.01105 -0.03163 -0.03248 0.00105 -0.00169
|
|
249 6PZ -0.00631 0.00364 0.00000 -0.00913 -0.03362
|
|
250 7PX 0.16395 0.03255 0.11309 0.00620 -0.00626
|
|
251 7PY 0.03255 0.20154 0.19587 -0.00358 0.00362
|
|
252 7PZ 0.01628 -0.00940 0.00000 0.04068 0.20133
|
|
253 8PX -5.48196 2.18272 -1.20717 1.67163 -0.66165
|
|
254 8PY 2.18272 -2.96157 -2.09088 -0.96512 0.38201
|
|
255 8PZ 1.11251 -0.64231 0.00000 -0.67799 -1.51445
|
|
256 9PX -4.68017 1.66738 -0.57307 -0.58483 0.23268
|
|
257 9PY 1.66738 -2.75485 -0.99259 0.33765 -0.13434
|
|
258 9PZ 1.19134 -0.68782 0.00000 1.01583 -1.43428
|
|
259 10D 0 0.00440 -0.00254 0.00000 -0.01441 0.00891
|
|
260 10D+1 0.00807 -0.00577 -0.00670 -0.00985 0.00290
|
|
261 10D-1 -0.00577 0.00141 -0.01160 0.00568 -0.00167
|
|
262 10D+2 -0.00572 0.01090 -0.02584 0.00597 -0.00629
|
|
263 10D-2 0.01750 -0.00572 -0.01492 -0.01035 0.01090
|
|
264 11D 0 -0.15612 0.09013 0.00000 0.13986 -0.07664
|
|
265 11D+1 -0.17324 0.10324 0.03309 0.09647 -0.01459
|
|
266 11D-1 0.10324 -0.05402 0.05732 -0.05570 0.00842
|
|
267 11D+2 0.15916 -0.12633 0.17821 -0.08666 0.06067
|
|
268 11D-2 -0.31011 0.15916 0.10289 0.15010 -0.10508
|
|
269 12D 0 -0.97402 0.56235 0.00000 -0.14029 -0.84334
|
|
270 12D+1 -0.47543 0.17060 -0.37802 -0.71907 0.91750
|
|
271 12D-1 0.17060 -0.27843 -0.65475 0.41515 -0.52972
|
|
272 12D+2 1.47924 0.69065 0.73611 0.01558 0.01629
|
|
273 12D-2 -1.01743 1.47924 0.42499 -0.02699 -0.02821
|
|
274 13F 0 -0.00908 0.00524 0.00000 -0.00075 -0.00033
|
|
275 13F+1 0.01408 -0.00521 -0.00146 -0.00666 -0.00182
|
|
276 13F-1 -0.00521 0.00807 -0.00252 0.00384 0.00105
|
|
277 13F+2 0.01292 -0.00116 -0.00263 -0.00544 -0.00082
|
|
278 13F-2 -0.01609 0.01292 -0.00152 0.00943 0.00142
|
|
279 13F+3 -0.00200 -0.00347 -0.00366 0.00000 0.00000
|
|
280 13F-3 0.01865 -0.01076 0.00000 -0.00428 0.00984
|
|
281 14F 0 -0.01260 0.00727 0.00000 -0.00690 0.04077
|
|
282 14F+1 0.04330 -0.02825 0.03851 -0.01723 0.15758
|
|
283 14F-1 -0.02825 0.01068 0.06670 0.00995 -0.09098
|
|
284 14F+2 -0.00588 0.03208 0.05255 0.04909 -0.03541
|
|
285 14F-2 0.03887 -0.00588 0.03034 -0.08503 0.06133
|
|
286 14F+3 -0.06832 -0.11834 -0.15837 0.00000 0.00000
|
|
287 14F-3 0.06938 -0.04006 0.00000 -0.04171 0.03024
|
|
288 15G 0 0.00440 -0.00254 0.00000 -0.00168 0.00664
|
|
289 15G+1 0.00090 0.00085 0.00078 0.00379 -0.00327
|
|
290 15G-1 0.00085 0.00188 0.00135 -0.00219 0.00189
|
|
291 15G+2 -0.00269 0.00102 -0.00353 0.00161 -0.00457
|
|
292 15G-2 0.00413 -0.00269 -0.00204 -0.00279 0.00791
|
|
293 15G+3 -0.00320 -0.00555 -0.00072 0.00000 0.00000
|
|
294 15G-3 -0.00156 0.00090 0.00000 0.00597 -0.00406
|
|
295 15G+4 0.00380 0.01006 0.00722 0.00044 -0.00304
|
|
296 15G-4 -0.00567 -0.00380 -0.00417 0.00076 -0.00526
|
|
297 5 H 1S 0.01178 0.00680 0.00000 0.00584 -0.00590
|
|
298 2S 0.59973 0.34626 0.00000 -0.10322 -0.21665
|
|
299 3S -13.70084 -7.91018 0.00000 -6.72170 0.71414
|
|
300 4S -11.15107 -6.43807 0.00000 1.78180 -2.29262
|
|
301 5S 0.77038 0.44478 0.00000 0.08600 0.13587
|
|
302 6PX -0.01887 0.01105 -0.01875 0.00182 -0.00294
|
|
303 6PY 0.01105 -0.03163 0.03248 0.00105 -0.00169
|
|
304 6PZ 0.00631 0.00364 0.00000 -0.00913 -0.03362
|
|
305 7PX 0.16395 -0.03255 0.11309 -0.00620 0.00626
|
|
306 7PY -0.03255 0.20154 -0.19587 -0.00358 0.00362
|
|
307 7PZ -0.01628 -0.00940 0.00000 0.04068 0.20133
|
|
308 8PX -5.48196 -2.18272 -1.20717 -1.67163 0.66165
|
|
309 8PY -2.18272 -2.96157 2.09088 -0.96512 0.38201
|
|
310 8PZ -1.11251 -0.64231 0.00000 -0.67799 -1.51445
|
|
311 9PX -4.68017 -1.66738 -0.57307 0.58483 -0.23268
|
|
312 9PY -1.66738 -2.75485 0.99259 0.33765 -0.13434
|
|
313 9PZ -1.19134 -0.68782 0.00000 1.01583 -1.43428
|
|
314 10D 0 -0.00440 -0.00254 0.00000 -0.01441 0.00891
|
|
315 10D+1 0.00807 0.00577 -0.00670 0.00985 -0.00290
|
|
316 10D-1 0.00577 0.00141 0.01160 0.00568 -0.00167
|
|
317 10D+2 0.00572 0.01090 0.02584 0.00597 -0.00629
|
|
318 10D-2 0.01750 0.00572 -0.01492 0.01035 -0.01090
|
|
319 11D 0 0.15612 0.09013 0.00000 0.13986 -0.07664
|
|
320 11D+1 -0.17324 -0.10324 0.03309 -0.09647 0.01459
|
|
321 11D-1 -0.10324 -0.05402 -0.05732 -0.05570 0.00842
|
|
322 11D+2 -0.15916 -0.12633 -0.17821 -0.08666 0.06067
|
|
323 11D-2 -0.31011 -0.15916 0.10289 -0.15010 0.10508
|
|
324 12D 0 0.97402 0.56235 0.00000 -0.14029 -0.84334
|
|
325 12D+1 -0.47543 -0.17060 -0.37802 0.71907 -0.91750
|
|
326 12D-1 -0.17060 -0.27843 0.65475 0.41515 -0.52972
|
|
327 12D+2 -1.47924 0.69065 -0.73611 0.01558 0.01629
|
|
328 12D-2 -1.01743 -1.47924 0.42499 0.02699 0.02821
|
|
329 13F 0 0.00908 0.00524 0.00000 -0.00075 -0.00033
|
|
330 13F+1 0.01408 0.00521 -0.00146 0.00666 0.00182
|
|
331 13F-1 0.00521 0.00807 0.00252 0.00384 0.00105
|
|
332 13F+2 -0.01292 -0.00116 0.00263 -0.00544 -0.00082
|
|
333 13F-2 -0.01609 -0.01292 -0.00152 -0.00943 -0.00142
|
|
334 13F+3 -0.00200 0.00347 -0.00366 0.00000 0.00000
|
|
335 13F-3 -0.01865 -0.01076 0.00000 -0.00428 0.00984
|
|
336 14F 0 0.01260 0.00727 0.00000 -0.00690 0.04077
|
|
337 14F+1 0.04330 0.02825 0.03851 0.01723 -0.15758
|
|
338 14F-1 0.02825 0.01068 -0.06670 0.00995 -0.09098
|
|
339 14F+2 0.00588 0.03208 -0.05255 0.04909 -0.03541
|
|
340 14F-2 0.03887 0.00588 0.03034 0.08503 -0.06133
|
|
341 14F+3 -0.06832 0.11834 -0.15837 0.00000 0.00000
|
|
342 14F-3 -0.06938 -0.04006 0.00000 -0.04171 0.03024
|
|
343 15G 0 -0.00440 -0.00254 0.00000 -0.00168 0.00664
|
|
344 15G+1 0.00090 -0.00085 0.00078 -0.00379 0.00327
|
|
345 15G-1 -0.00085 0.00188 -0.00135 -0.00219 0.00189
|
|
346 15G+2 0.00269 0.00102 0.00353 0.00161 -0.00457
|
|
347 15G-2 0.00413 0.00269 -0.00204 0.00279 -0.00791
|
|
348 15G+3 -0.00320 0.00555 -0.00072 0.00000 0.00000
|
|
349 15G-3 0.00156 0.00090 0.00000 0.00597 -0.00406
|
|
350 15G+4 -0.00380 0.01006 -0.00722 0.00044 -0.00304
|
|
351 15G-4 -0.00567 0.00380 -0.00417 -0.00076 0.00526
|
|
116 117 118 119 120
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 3.28342 3.28342 3.34850 3.34850 3.41585
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.05718 -0.00007 0.00000 0.05844
|
|
8 7PY -0.05718 0.00000 0.00000 -0.00007 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.26866 -0.70637 0.00000 -1.00924
|
|
11 8PY 0.26866 0.00000 0.00000 -0.70637 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 -5.03263 7.93650 0.00000 11.65573
|
|
14 9PY -5.03263 0.00000 0.00000 7.93650 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -3.74124 6.43616 0.00000 8.82484
|
|
17 10PY -3.74124 0.00000 0.00000 6.43616 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.32160 -0.24387 0.00000 -0.10144
|
|
20 11PY -0.32160 0.00000 0.00000 -0.24387 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 -0.01796 0.03133 0.00000 -0.01962
|
|
24 12D-1 -0.01796 0.00000 0.00000 0.03133 0.00000
|
|
25 12D+2 0.03051 0.00000 0.00000 0.03365 0.00000
|
|
26 12D-2 0.00000 0.03051 0.03365 0.00000 0.03499
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.04585 -0.05581 0.00000 0.02119
|
|
29 13D-1 -0.04585 0.00000 0.00000 -0.05581 0.00000
|
|
30 13D+2 -0.23845 0.00000 0.00000 -0.02220 0.00000
|
|
31 13D-2 0.00000 -0.23845 -0.02220 0.00000 0.10096
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.07416 -2.49202 0.00000 -4.88561
|
|
34 14D-1 -0.07416 0.00000 0.00000 -2.49202 0.00000
|
|
35 14D+2 7.76791 0.00000 0.00000 -2.74821 0.00000
|
|
36 14D-2 0.00000 7.76791 -2.74821 0.00000 -3.52603
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 -1.48054 -0.33588 0.00000 -4.15304
|
|
39 15D-1 -1.48054 0.00000 0.00000 -0.33588 0.00000
|
|
40 15D+2 4.26685 0.00000 0.00000 0.07782 0.00000
|
|
41 15D-2 0.00000 4.26685 0.07782 0.00000 -0.29777
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.04533 0.01237 0.00000 0.04666
|
|
44 16F-1 -0.04533 0.00000 0.00000 0.01237 0.00000
|
|
45 16F+2 0.03349 0.00000 0.00000 -0.02018 0.00000
|
|
46 16F-2 0.00000 0.03349 -0.02018 0.00000 -0.03394
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.38665 -0.25563 0.00000 -0.39565
|
|
51 17F-1 0.38665 0.00000 0.00000 -0.25563 0.00000
|
|
52 17F+2 -0.38165 0.00000 0.00000 0.41831 0.00000
|
|
53 17F-2 0.00000 -0.38165 0.41831 0.00000 0.46119
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 1.29623 1.10414 0.00000 -1.55393
|
|
58 18F-1 1.29623 0.00000 0.00000 1.10414 0.00000
|
|
59 18F+2 -1.96841 0.00000 0.00000 2.14917 0.00000
|
|
60 18F-2 0.00000 -1.96841 2.14917 0.00000 1.06720
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.00273 0.00764 0.00000 0.04173
|
|
65 19G-1 -0.00273 0.00000 0.00000 0.00764 0.00000
|
|
66 19G+2 0.00004 0.00000 0.00000 0.00802 0.00000
|
|
67 19G-2 0.00000 0.00004 0.00802 0.00000 0.00116
|
|
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 0.00674 0.00000 0.00000 0.02945 0.00000
|
|
71 19G-4 0.00000 -0.00674 -0.02945 0.00000 0.00844
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 -0.14406 0.39867 0.00000 0.16803
|
|
74 20G-1 -0.14406 0.00000 0.00000 0.39867 0.00000
|
|
75 20G+2 -0.34460 0.00000 0.00000 -0.10209 0.00000
|
|
76 20G-2 0.00000 -0.34460 -0.10209 0.00000 0.28849
|
|
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 -0.01843 0.00000 0.00000 0.07188 0.00000
|
|
80 20G-4 0.00000 0.01843 -0.07188 0.00000 -0.88873
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.02384 -0.01275 0.00000 0.00433
|
|
83 21H-1 -0.02384 0.00000 0.00000 -0.01275 0.00000
|
|
84 21H+2 0.05044 0.00000 0.00000 -0.02047 0.00000
|
|
85 21H-2 0.00000 0.05044 -0.02047 0.00000 -0.01496
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 -0.02656 0.00000 0.00000 -0.02593 0.00000
|
|
89 21H-4 0.00000 0.02656 0.02593 0.00000 0.05899
|
|
90 21H+5 0.00000 0.07315 -0.02175 0.00000 -0.02917
|
|
91 21H-5 -0.07315 0.00000 0.00000 0.02175 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8PX 0.00000 -0.00451 -0.00418 0.00000 0.01003
|
|
100 8PY -0.00451 0.00000 0.00000 -0.00418 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
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271 12D-1 -0.56937 0.66748 -0.33220 -0.26272 -0.36642
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272 12D+2 1.64630 1.25867 -0.47587 0.34626 -0.16397
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339 14F+2 0.09646 -0.07933 0.05354 0.00694 -0.02614
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340 14F-2 -0.07933 0.00486 0.06876 0.05354 0.05131
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341 14F+3 0.18014 -0.10400 -0.01622 0.02809 -0.02627
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351 15G-4 0.00882 -0.00111 0.00239 0.00185 0.00483
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121 122 123 124 125
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|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
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|
Eigenvalues -- 3.41585 3.41883 3.55440 3.55440 3.67791
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1 1 C 1S 0.00000 0.02700 0.00000 0.00000 -0.00455
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2 2S 0.00000 -0.01921 0.00000 0.00000 0.10566
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3 3S 0.00000 0.44402 0.00000 0.00000 0.67546
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4 4S 0.00000 -5.76509 0.00000 0.00000 -4.23072
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5 5S 0.00000 14.30170 0.00000 0.00000 14.02961
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6 6S 0.00000 2.88323 0.00000 0.00000 5.64701
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7 7PX 0.00000 0.00000 -0.03853 0.00000 0.00000
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8 7PY 0.05844 0.00000 0.00000 -0.03853 0.00000
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9 7PZ 0.00000 -0.10571 0.00000 0.00000 -0.01933
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10 8PX 0.00000 0.00000 -1.46953 0.00000 0.00000
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11 8PY -1.00924 0.00000 0.00000 -1.46953 0.00000
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12 8PZ 0.00000 -0.68378 0.00000 0.00000 -1.11829
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13 9PX 0.00000 0.00000 15.97630 0.00000 0.00000
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14 9PY 11.65573 0.00000 0.00000 15.97630 0.00000
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15 9PZ 0.00000 1.61991 0.00000 0.00000 4.78377
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16 10PX 0.00000 0.00000 -0.43727 0.00000 0.00000
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17 10PY 8.82484 0.00000 0.00000 -0.43727 0.00000
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18 10PZ 0.00000 6.19359 0.00000 0.00000 0.86448
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19 11PX 0.00000 0.00000 -0.10613 0.00000 0.00000
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20 11PY -0.10144 0.00000 0.00000 -0.10613 0.00000
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21 11PZ 0.00000 0.57434 0.00000 0.00000 0.35415
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22 12D 0 0.00000 -0.02470 0.00000 0.00000 0.01271
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23 12D+1 0.00000 0.00000 0.01822 0.00000 0.00000
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24 12D-1 -0.01962 0.00000 0.00000 0.01822 0.00000
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25 12D+2 0.03499 0.00000 0.00000 0.04210 0.00000
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26 12D-2 0.00000 0.00000 0.04210 0.00000 0.00000
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27 13D 0 0.00000 0.25932 0.00000 0.00000 -0.21690
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28 13D+1 0.00000 0.00000 -0.14049 0.00000 0.00000
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29 13D-1 0.02119 0.00000 0.00000 -0.14049 0.00000
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30 13D+2 0.10096 0.00000 0.00000 -0.05635 0.00000
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31 13D-2 0.00000 0.00000 -0.05635 0.00000 0.00000
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32 14D 0 0.00000 -3.15989 0.00000 0.00000 4.09681
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33 14D+1 0.00000 0.00000 -5.72708 0.00000 0.00000
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34 14D-1 -4.88561 0.00000 0.00000 -5.72708 0.00000
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35 14D+2 -3.52603 0.00000 0.00000 -8.36858 0.00000
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36 14D-2 0.00000 0.00000 -8.36858 0.00000 0.00000
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37 15D 0 0.00000 0.38451 0.00000 0.00000 0.85064
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38 15D+1 0.00000 0.00000 -3.32638 0.00000 0.00000
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39 15D-1 -4.15304 0.00000 0.00000 -3.32638 0.00000
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40 15D+2 -0.29777 0.00000 0.00000 0.13131 0.00000
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41 15D-2 0.00000 0.00000 0.13131 0.00000 0.00000
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42 16F 0 0.00000 -0.02207 0.00000 0.00000 -0.06778
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43 16F+1 0.00000 0.00000 -0.02580 0.00000 0.00000
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44 16F-1 0.04666 0.00000 0.00000 -0.02580 0.00000
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45 16F+2 -0.03394 0.00000 0.00000 -0.01150 0.00000
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46 16F-2 0.00000 0.00000 -0.01150 0.00000 0.00000
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47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-3 0.00000 0.06576 0.00000 0.00000 0.02813
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49 17F 0 0.00000 0.01363 0.00000 0.00000 0.22860
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50 17F+1 0.00000 0.00000 -0.05646 0.00000 0.00000
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51 17F-1 -0.39565 0.00000 0.00000 -0.05646 0.00000
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52 17F+2 0.46119 0.00000 0.00000 0.67927 0.00000
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53 17F-2 0.00000 0.00000 0.67927 0.00000 0.00000
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54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17F-3 0.00000 -0.38515 0.00000 0.00000 0.21570
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56 18F 0 0.00000 0.18957 0.00000 0.00000 1.40044
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57 18F+1 0.00000 0.00000 -1.18858 0.00000 0.00000
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58 18F-1 -1.55393 0.00000 0.00000 -1.18858 0.00000
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59 18F+2 1.06720 0.00000 0.00000 3.29330 0.00000
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60 18F-2 0.00000 0.00000 3.29330 0.00000 0.00000
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61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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62 18F-3 0.00000 -3.04677 0.00000 0.00000 1.01720
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63 19G 0 0.00000 0.02441 0.00000 0.00000 0.00122
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64 19G+1 0.00000 0.00000 0.05378 0.00000 0.00000
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65 19G-1 0.04173 0.00000 0.00000 0.05378 0.00000
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66 19G+2 0.00116 0.00000 0.00000 0.03025 0.00000
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67 19G-2 0.00000 0.00000 0.03025 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 -0.05620 0.00000 0.00000 -0.04204
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70 19G+4 -0.00844 0.00000 0.00000 0.06287 0.00000
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71 19G-4 0.00000 0.00000 -0.06287 0.00000 0.00000
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72 20G 0 0.00000 0.07265 0.00000 0.00000 -0.18641
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73 20G+1 0.00000 0.00000 0.22359 0.00000 0.00000
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74 20G-1 0.16803 0.00000 0.00000 0.22359 0.00000
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75 20G+2 0.28849 0.00000 0.00000 -0.20616 0.00000
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76 20G-2 0.00000 0.00000 -0.20616 0.00000 0.00000
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77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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78 20G-3 0.00000 0.51194 0.00000 0.00000 0.37930
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79 20G+4 0.88873 0.00000 0.00000 -0.21044 0.00000
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80 20G-4 0.00000 0.00000 0.21044 0.00000 0.00000
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81 21H 0 0.00000 -0.03566 0.00000 0.00000 0.02398
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82 21H+1 0.00000 0.00000 -0.04386 0.00000 0.00000
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83 21H-1 0.00433 0.00000 0.00000 -0.04386 0.00000
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84 21H+2 -0.01496 0.00000 0.00000 -0.06974 0.00000
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85 21H-2 0.00000 0.00000 -0.06974 0.00000 0.00000
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86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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87 21H-3 0.00000 0.02964 0.00000 0.00000 -0.06486
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88 21H+4 -0.05899 0.00000 0.00000 0.04484 0.00000
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89 21H-4 0.00000 0.00000 -0.04484 0.00000 0.00000
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90 21H+5 0.00000 0.00000 -0.06645 0.00000 0.00000
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91 21H-5 0.02917 0.00000 0.00000 0.06645 0.00000
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92 2 Cl 1S 0.00000 0.01788 0.00000 0.00000 0.00901
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93 2S 0.00000 -0.05323 0.00000 0.00000 -0.04987
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94 3S 0.00000 0.02616 0.00000 0.00000 -0.06924
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95 4S 0.00000 -0.75848 0.00000 0.00000 -1.08529
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96 5S 0.00000 3.18833 0.00000 0.00000 4.37768
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97 6S 0.00000 -3.73192 0.00000 0.00000 -3.72407
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|
98 7S 0.00000 -4.36344 0.00000 0.00000 -7.49725
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99 8PX 0.00000 0.00000 0.01659 0.00000 0.00000
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100 8PY 0.01003 0.00000 0.00000 0.01659 0.00000
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101 8PZ 0.00000 0.00118 0.00000 0.00000 0.00097
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102 9PX 0.00000 0.00000 -0.06602 0.00000 0.00000
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103 9PY -0.03217 0.00000 0.00000 -0.06602 0.00000
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104 9PZ 0.00000 0.02689 0.00000 0.00000 0.00874
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105 10PX 0.00000 0.00000 -0.17400 0.00000 0.00000
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106 10PY -0.03348 0.00000 0.00000 -0.17400 0.00000
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107 10PZ 0.00000 0.26366 0.00000 0.00000 0.21080
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108 11PX 0.00000 0.00000 -0.32755 0.00000 0.00000
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109 11PY -0.52670 0.00000 0.00000 -0.32755 0.00000
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110 11PZ 0.00000 -1.27683 0.00000 0.00000 -2.23945
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111 12PX 0.00000 0.00000 2.24848 0.00000 0.00000
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112 12PY 2.24639 0.00000 0.00000 2.24848 0.00000
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113 12PZ 0.00000 5.21640 0.00000 0.00000 9.34562
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114 13PX 0.00000 0.00000 0.33573 0.00000 0.00000
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115 13PY 0.31808 0.00000 0.00000 0.33573 0.00000
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116 13PZ 0.00000 0.62085 0.00000 0.00000 1.53833
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117 14D 0 0.00000 -1.92797 0.00000 0.00000 -6.26077
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118 14D+1 0.00000 0.00000 -2.07615 0.00000 0.00000
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119 14D-1 -2.33892 0.00000 0.00000 -2.07615 0.00000
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120 14D+2 -0.31918 0.00000 0.00000 -0.39566 0.00000
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121 14D-2 0.00000 0.00000 -0.39566 0.00000 0.00000
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122 15D 0 0.00000 0.29966 0.00000 0.00000 0.66108
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123 15D+1 0.00000 0.00000 0.07188 0.00000 0.00000
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124 15D-1 0.22936 0.00000 0.00000 0.07188 0.00000
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125 15D+2 0.04484 0.00000 0.00000 0.02153 0.00000
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126 15D-2 0.00000 0.00000 0.02153 0.00000 0.00000
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127 16D 0 0.00000 -0.24017 0.00000 0.00000 -0.36862
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128 16D+1 0.00000 0.00000 0.08109 0.00000 0.00000
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129 16D-1 0.00466 0.00000 0.00000 0.08109 0.00000
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130 16D+2 0.00591 0.00000 0.00000 -0.00875 0.00000
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131 16D-2 0.00000 0.00000 -0.00875 0.00000 0.00000
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132 17D 0 0.00000 -0.02235 0.00000 0.00000 -0.07373
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133 17D+1 0.00000 0.00000 0.01003 0.00000 0.00000
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134 17D-1 0.00700 0.00000 0.00000 0.01003 0.00000
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135 17D+2 0.00306 0.00000 0.00000 -0.00108 0.00000
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136 17D-2 0.00000 0.00000 -0.00108 0.00000 0.00000
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137 18F 0 0.00000 -0.10165 0.00000 0.00000 3.06333
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138 18F+1 0.00000 0.00000 1.02374 0.00000 0.00000
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139 18F-1 1.50974 0.00000 0.00000 1.02374 0.00000
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140 18F+2 0.38829 0.00000 0.00000 0.48260 0.00000
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141 18F-2 0.00000 0.00000 0.48260 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 18F-3 0.00000 -0.05383 0.00000 0.00000 -0.06039
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144 19F 0 0.00000 0.32464 0.00000 0.00000 0.06352
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145 19F+1 0.00000 0.00000 -0.10276 0.00000 0.00000
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146 19F-1 -0.23614 0.00000 0.00000 -0.10276 0.00000
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147 19F+2 -0.10642 0.00000 0.00000 -0.18232 0.00000
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148 19F-2 0.00000 0.00000 -0.18232 0.00000 0.00000
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149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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150 19F-3 0.00000 0.12881 0.00000 0.00000 -0.00969
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151 20F 0 0.00000 -0.05004 0.00000 0.00000 -0.07966
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152 20F+1 0.00000 0.00000 0.00753 0.00000 0.00000
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153 20F-1 0.02844 0.00000 0.00000 0.00753 0.00000
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154 20F+2 0.01463 0.00000 0.00000 0.00743 0.00000
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155 20F-2 0.00000 0.00000 0.00743 0.00000 0.00000
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156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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157 20F-3 0.00000 -0.01377 0.00000 0.00000 -0.00664
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158 21G 0 0.00000 0.69112 0.00000 0.00000 -1.65608
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159 21G+1 0.00000 0.00000 -0.36861 0.00000 0.00000
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160 21G-1 -1.10150 0.00000 0.00000 -0.36861 0.00000
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161 21G+2 -0.36681 0.00000 0.00000 -0.06723 0.00000
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162 21G-2 0.00000 0.00000 -0.06723 0.00000 0.00000
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163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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164 21G-3 0.00000 0.01701 0.00000 0.00000 0.17708
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165 21G+4 -0.02553 0.00000 0.00000 0.01947 0.00000
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166 21G-4 0.00000 0.00000 -0.01947 0.00000 0.00000
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167 22G 0 0.00000 -0.07921 0.00000 0.00000 0.17632
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168 22G+1 0.00000 0.00000 0.03947 0.00000 0.00000
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169 22G-1 0.13678 0.00000 0.00000 0.03947 0.00000
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170 22G+2 0.04665 0.00000 0.00000 -0.00462 0.00000
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171 22G-2 0.00000 0.00000 -0.00462 0.00000 0.00000
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172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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173 22G-3 0.00000 0.00277 0.00000 0.00000 -0.02043
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174 22G+4 0.00298 0.00000 0.00000 -0.00056 0.00000
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175 22G-4 0.00000 0.00000 0.00056 0.00000 0.00000
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176 23H 0 0.00000 0.04023 0.00000 0.00000 0.06642
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177 23H+1 0.00000 0.00000 0.01084 0.00000 0.00000
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178 23H-1 -0.00806 0.00000 0.00000 0.01084 0.00000
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179 23H+2 -0.00604 0.00000 0.00000 0.03920 0.00000
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180 23H-2 0.00000 0.00000 0.03920 0.00000 0.00000
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181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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182 23H-3 0.00000 0.01882 0.00000 0.00000 0.01924
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183 23H+4 -0.00574 0.00000 0.00000 0.00732 0.00000
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184 23H-4 0.00000 0.00000 -0.00732 0.00000 0.00000
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185 23H+5 0.00000 0.00000 -0.00066 0.00000 0.00000
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186 23H-5 0.00166 0.00000 0.00000 0.00066 0.00000
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187 3 H 1S 0.01601 0.01276 0.00000 -0.01777 0.00161
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188 2S 0.78399 -0.01024 0.00000 0.58288 -0.00004
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189 3S -11.25280 -4.61295 0.00000 -15.80170 0.72062
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190 4S -10.12725 0.46600 0.00000 -1.58177 -2.57220
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191 5S 0.39673 -0.11836 0.00000 -0.26102 -0.04494
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192 6PX 0.00000 0.00000 -0.00140 0.00000 0.00000
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193 6PY 0.00207 -0.01796 0.00000 0.04965 -0.00268
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194 6PZ 0.03277 -0.02568 0.00000 -0.00468 0.00634
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195 7PX 0.00000 0.00000 -0.03102 0.00000 0.00000
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196 7PY -0.06025 0.13960 0.00000 -0.48125 0.06190
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197 7PZ -0.14306 0.12661 0.00000 0.07752 -0.06662
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198 8PX 0.00000 0.00000 1.22234 0.00000 0.00000
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199 8PY 4.62502 0.72856 0.00000 8.39077 -0.40016
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200 8PZ -1.27634 -1.68898 0.00000 -1.69141 1.06924
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201 9PX 0.00000 0.00000 0.18513 0.00000 0.00000
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202 9PY 5.08229 -0.48031 0.00000 2.46274 1.21184
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203 9PZ -0.61117 -1.37145 0.00000 0.98138 0.38116
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204 10D 0 0.01931 -0.01039 0.00000 -0.04029 0.00596
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205 10D+1 0.00000 0.00000 0.00618 0.00000 0.00000
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206 10D-1 -0.04600 0.01048 0.00000 -0.03973 0.03031
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207 10D+2 -0.00851 0.01069 0.00000 -0.07059 0.01674
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208 10D-2 0.00000 0.00000 0.04371 0.00000 0.00000
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209 11D 0 -0.04711 0.10721 0.00000 0.33333 -0.01781
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210 11D+1 0.00000 0.00000 0.00081 0.00000 0.00000
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211 11D-1 0.42885 -0.01570 0.00000 0.32787 -0.21272
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212 11D+2 0.25490 0.02802 0.00000 0.60689 -0.08585
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213 11D-2 0.00000 0.00000 -0.32905 0.00000 0.00000
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214 12D 0 0.90990 -1.01867 0.00000 1.28510 0.55944
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215 12D+1 0.00000 0.00000 -0.10926 0.00000 0.00000
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216 12D-1 0.55071 0.85028 0.00000 0.61795 -0.29619
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217 12D+2 1.35416 -0.17297 0.00000 1.68509 -0.01402
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218 12D-2 0.00000 0.00000 -0.44138 0.00000 0.00000
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219 13F 0 -0.01649 0.00908 0.00000 0.01881 0.01421
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220 13F+1 0.00000 0.00000 0.02588 0.00000 0.00000
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221 13F-1 -0.01877 -0.00286 0.00000 0.00724 0.00963
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222 13F+2 0.02179 -0.00104 0.00000 -0.01263 -0.00054
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223 13F-2 0.00000 0.00000 -0.00611 0.00000 0.00000
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224 13F+3 0.00000 0.00000 -0.00343 0.00000 0.00000
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225 13F-3 -0.02190 -0.01073 0.00000 -0.01358 -0.01170
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226 14F 0 0.19846 -0.02868 0.00000 0.05275 -0.20740
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227 14F+1 0.00000 0.00000 -0.22051 0.00000 0.00000
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228 14F-1 0.14560 0.13244 0.00000 -0.31039 -0.14389
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229 14F+2 0.03623 0.05210 0.00000 0.29631 -0.14692
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230 14F-2 0.00000 0.00000 -0.04410 0.00000 0.00000
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231 14F+3 0.00000 0.00000 -0.20481 0.00000 0.00000
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232 14F-3 -0.05287 0.12451 0.00000 -0.24411 0.11714
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233 15G 0 0.00211 0.00912 0.00000 -0.00264 -0.00104
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234 15G+1 0.00000 0.00000 -0.00202 0.00000 0.00000
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235 15G-1 0.00204 0.00052 0.00000 -0.01117 0.00567
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236 15G+2 0.00150 0.01237 0.00000 -0.00631 -0.00301
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237 15G-2 0.00000 0.00000 -0.00076 0.00000 0.00000
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238 15G+3 0.00000 0.00000 -0.00365 0.00000 0.00000
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239 15G-3 -0.00453 0.00097 0.00000 -0.00566 0.00658
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240 15G+4 -0.00841 0.00711 0.00000 -0.00887 0.00221
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241 15G-4 0.00000 0.00000 0.00820 0.00000 0.00000
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242 4 H 1S -0.00800 0.01276 -0.01539 0.00889 0.00161
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243 2S -0.39199 -0.01024 0.50479 -0.29144 -0.00004
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244 3S 5.62640 -4.61295 -13.68468 7.90085 0.72062
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245 4S 5.06362 0.46600 -1.36985 0.79088 -2.57220
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246 5S -0.19837 -0.11836 -0.22605 0.13051 -0.04494
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247 6PX -0.00897 -0.01555 0.03689 -0.02211 -0.00232
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248 6PY -0.01347 0.00898 -0.02211 0.01136 0.00134
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249 6PZ -0.01639 -0.02568 -0.00405 0.00234 0.00634
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250 7PX 0.07620 0.12090 -0.36869 0.19496 0.05360
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251 7PY 0.07172 -0.06980 0.19496 -0.14358 -0.03095
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252 7PZ 0.07153 0.12661 0.06713 -0.03876 -0.06662
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253 8PX -2.43121 0.63095 6.59866 -3.10402 -0.34655
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254 8PY 0.41404 -0.36428 -3.10402 3.01445 0.20008
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255 8PZ 0.63817 -1.68898 -1.46480 0.84570 1.06924
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256 9PX -2.95086 -0.41596 1.89334 -0.98624 1.04948
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257 9PY -0.02875 0.24016 -0.98624 0.75453 -0.60592
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258 9PZ 0.30558 -1.37145 0.84990 -0.49069 0.38116
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259 10D 0 -0.00966 -0.01039 -0.03489 0.02014 0.00596
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260 10D+1 0.02128 0.00908 -0.02825 0.01988 0.02625
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261 10D-1 -0.00915 -0.00524 0.01988 -0.00530 -0.01516
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262 10D+2 0.00102 -0.00534 0.04950 0.01514 -0.00837
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263 10D-2 0.00550 0.00925 -0.04202 0.04950 0.01450
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264 11D 0 0.02355 0.10721 0.28867 -0.16666 -0.01781
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265 11D+1 -0.20054 -0.01360 0.24610 -0.14162 -0.18422
|
|
266 11D-1 0.08151 0.00785 -0.14162 0.08258 0.10636
|
|
267 11D+2 0.07476 -0.01401 -0.40527 -0.09507 0.04293
|
|
268 11D-2 -0.10400 0.02427 0.37290 -0.40527 -0.07435
|
|
269 12D 0 -0.45495 -1.01867 1.11293 -0.64255 0.55944
|
|
270 12D+1 -0.36642 0.73636 0.43615 -0.31489 -0.25650
|
|
271 12D-1 -0.08395 -0.42514 -0.31489 0.07254 0.14809
|
|
272 12D+2 1.07015 0.08649 -0.92079 0.09024 0.00701
|
|
273 12D-2 -0.16397 -0.14980 1.15347 -0.92079 -0.01214
|
|
274 13F 0 0.00825 0.00908 0.01629 -0.00941 0.01421
|
|
275 13F+1 0.00230 -0.00248 0.01190 0.00807 0.00834
|
|
276 13F-1 -0.01477 0.00143 0.00807 0.02122 -0.00481
|
|
277 13F+2 0.00323 0.00052 0.00282 -0.00774 0.00027
|
|
278 13F-2 -0.01071 -0.00090 -0.01100 0.00282 -0.00047
|
|
279 13F+3 -0.00898 0.00000 0.00171 0.00297 0.00000
|
|
280 13F-3 0.01095 -0.01073 -0.01176 0.00679 -0.01170
|
|
281 14F 0 -0.09923 -0.02868 0.04568 -0.02637 -0.20740
|
|
282 14F+1 -0.02236 0.11470 -0.28792 0.03892 -0.12461
|
|
283 14F-1 0.10688 -0.06622 0.03892 -0.24298 0.07194
|
|
284 14F+2 0.08149 -0.02605 -0.14740 0.04100 0.07346
|
|
285 14F-2 0.02614 0.04512 0.21121 -0.14740 -0.12724
|
|
286 14F+3 -0.04550 0.00000 0.10241 0.17737 0.00000
|
|
287 14F-3 0.02643 0.12451 -0.21140 0.12205 0.11714
|
|
288 15G 0 -0.00106 0.00912 -0.00228 0.00132 -0.00104
|
|
289 15G+1 -0.00123 0.00045 -0.00888 0.00396 0.00491
|
|
290 15G-1 -0.00008 -0.00026 0.00396 -0.00431 -0.00284
|
|
291 15G+2 0.00147 -0.00619 0.00240 -0.00214 0.00151
|
|
292 15G-2 -0.00001 0.01072 -0.00492 0.00240 -0.00261
|
|
293 15G+3 -0.00244 0.00000 0.00183 0.00316 0.00000
|
|
294 15G-3 0.00226 0.00097 -0.00490 0.00283 0.00658
|
|
295 15G+4 0.00233 -0.00356 0.00029 -0.00837 -0.00110
|
|
296 15G-4 -0.00620 -0.00616 0.00870 -0.00029 -0.00191
|
|
297 5 H 1S -0.00800 0.01276 0.01539 0.00889 0.00161
|
|
298 2S -0.39199 -0.01024 -0.50479 -0.29144 -0.00004
|
|
299 3S 5.62640 -4.61295 13.68468 7.90085 0.72062
|
|
300 4S 5.06362 0.46600 1.36985 0.79088 -2.57220
|
|
301 5S -0.19837 -0.11836 0.22605 0.13051 -0.04494
|
|
302 6PX 0.00897 0.01555 0.03689 0.02211 0.00232
|
|
303 6PY -0.01347 0.00898 0.02211 0.01136 0.00134
|
|
304 6PZ -0.01639 -0.02568 0.00405 0.00234 0.00634
|
|
305 7PX -0.07620 -0.12090 -0.36869 -0.19496 -0.05360
|
|
306 7PY 0.07172 -0.06980 -0.19496 -0.14358 -0.03095
|
|
307 7PZ 0.07153 0.12661 -0.06713 -0.03876 -0.06662
|
|
308 8PX 2.43121 -0.63095 6.59866 3.10402 0.34655
|
|
309 8PY 0.41404 -0.36428 3.10402 3.01445 0.20008
|
|
310 8PZ 0.63817 -1.68898 1.46480 0.84570 1.06924
|
|
311 9PX 2.95086 0.41596 1.89334 0.98624 -1.04948
|
|
312 9PY -0.02875 0.24016 0.98624 0.75453 -0.60592
|
|
313 9PZ 0.30558 -1.37145 -0.84990 -0.49069 0.38116
|
|
314 10D 0 -0.00966 -0.01039 0.03489 0.02014 0.00596
|
|
315 10D+1 -0.02128 -0.00908 -0.02825 -0.01988 -0.02625
|
|
316 10D-1 -0.00915 -0.00524 -0.01988 -0.00530 -0.01516
|
|
317 10D+2 0.00102 -0.00534 -0.04950 0.01514 -0.00837
|
|
318 10D-2 -0.00550 -0.00925 -0.04202 -0.04950 -0.01450
|
|
319 11D 0 0.02355 0.10721 -0.28867 -0.16666 -0.01781
|
|
320 11D+1 0.20054 0.01360 0.24610 0.14162 0.18422
|
|
321 11D-1 0.08151 0.00785 0.14162 0.08258 0.10636
|
|
322 11D+2 0.07476 -0.01401 0.40527 -0.09507 0.04293
|
|
323 11D-2 0.10400 -0.02427 0.37290 0.40527 0.07435
|
|
324 12D 0 -0.45495 -1.01867 -1.11293 -0.64255 0.55944
|
|
325 12D+1 0.36642 -0.73636 0.43615 0.31489 0.25650
|
|
326 12D-1 -0.08395 -0.42514 0.31489 0.07254 0.14809
|
|
327 12D+2 1.07015 0.08649 0.92079 0.09024 0.00701
|
|
328 12D-2 0.16397 0.14980 1.15347 0.92079 0.01214
|
|
329 13F 0 0.00825 0.00908 -0.01629 -0.00941 0.01421
|
|
330 13F+1 -0.00230 0.00248 0.01190 -0.00807 -0.00834
|
|
331 13F-1 -0.01477 0.00143 -0.00807 0.02122 -0.00481
|
|
332 13F+2 0.00323 0.00052 -0.00282 -0.00774 0.00027
|
|
333 13F-2 0.01071 0.00090 -0.01100 -0.00282 0.00047
|
|
334 13F+3 0.00898 0.00000 0.00171 -0.00297 0.00000
|
|
335 13F-3 0.01095 -0.01073 0.01176 0.00679 -0.01170
|
|
336 14F 0 -0.09923 -0.02868 -0.04568 -0.02637 -0.20740
|
|
337 14F+1 0.02236 -0.11470 -0.28792 -0.03892 0.12461
|
|
338 14F-1 0.10688 -0.06622 -0.03892 -0.24298 0.07194
|
|
339 14F+2 0.08149 -0.02605 0.14740 0.04100 0.07346
|
|
340 14F-2 -0.02614 -0.04512 0.21121 0.14740 0.12724
|
|
341 14F+3 0.04550 0.00000 0.10241 -0.17737 0.00000
|
|
342 14F-3 0.02643 0.12451 0.21140 0.12205 0.11714
|
|
343 15G 0 -0.00106 0.00912 0.00228 0.00132 -0.00104
|
|
344 15G+1 0.00123 -0.00045 -0.00888 -0.00396 -0.00491
|
|
345 15G-1 -0.00008 -0.00026 -0.00396 -0.00431 -0.00284
|
|
346 15G+2 0.00147 -0.00619 -0.00240 -0.00214 0.00151
|
|
347 15G-2 0.00001 -0.01072 -0.00492 -0.00240 0.00261
|
|
348 15G+3 0.00244 0.00000 0.00183 -0.00316 0.00000
|
|
349 15G-3 0.00226 0.00097 0.00490 0.00283 0.00658
|
|
350 15G+4 0.00233 -0.00356 -0.00029 -0.00837 -0.00110
|
|
351 15G-4 0.00620 0.00616 0.00870 0.00029 0.00191
|
|
126 127 128 129 130
|
|
(A2)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 3.74519 3.75731 3.75731 3.92639 3.93726
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.05172 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.07119 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.73273 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -3.80724 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 35.67885 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 6.38878 0.00000
|
|
7 7PX 0.00000 0.02203 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.02203 0.00000 0.01003
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00653 0.00000
|
|
10 8PX 0.00000 -2.64687 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -2.64687 0.00000 -0.53906
|
|
12 8PZ 0.00000 0.00000 0.00000 1.56758 0.00000
|
|
13 9PX 0.00000 24.24423 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 24.24423 0.00000 6.51538
|
|
15 9PZ 0.00000 0.00000 0.00000 -9.67364 0.00000
|
|
16 10PX 0.00000 26.81954 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 26.81954 0.00000 1.00413
|
|
18 10PZ 0.00000 0.00000 0.00000 -6.23233 0.00000
|
|
19 11PX 0.00000 0.35425 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.35425 0.00000 -0.01502
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.31938 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00729 0.00000
|
|
23 12D+1 0.00000 0.06271 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.06271 0.00000 0.01616
|
|
25 12D+2 0.00000 0.00000 0.08472 0.00000 0.00791
|
|
26 12D-2 0.00000 0.08472 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.16019 0.00000
|
|
28 13D+1 0.00000 0.09056 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.09056 0.00000 -0.27583
|
|
30 13D+2 0.00000 0.00000 -0.00371 0.00000 0.17422
|
|
31 13D-2 0.00000 -0.00371 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -3.60594 0.00000
|
|
33 14D+1 0.00000 -6.82269 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 -6.82269 0.00000 2.06295
|
|
35 14D+2 0.00000 0.00000 -8.70172 0.00000 -4.56580
|
|
36 14D-2 0.00000 -8.70172 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 -1.33390 0.00000
|
|
38 15D+1 0.00000 -2.45346 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 -2.45346 0.00000 -0.20337
|
|
40 15D+2 0.00000 0.00000 -6.31177 0.00000 -1.27851
|
|
41 15D-2 0.00000 -6.31177 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.00879 0.00000
|
|
43 16F+1 0.00000 0.07334 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.07334 0.00000 0.03508
|
|
45 16F+2 0.00000 0.00000 -0.11069 0.00000 0.00969
|
|
46 16F-2 0.00000 -0.11069 0.00000 0.00000 0.00000
|
|
47 16F+3 -0.08697 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.06489 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.31520 0.00000
|
|
50 17F+1 0.00000 -0.98427 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 -0.98427 0.00000 -0.57371
|
|
52 17F+2 0.00000 0.00000 1.42649 0.00000 -0.01163
|
|
53 17F-2 0.00000 1.42649 0.00000 0.00000 0.00000
|
|
54 17F+3 0.92398 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.86017 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 3.01564 0.00000
|
|
57 18F+1 0.00000 -0.24292 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 -0.24292 0.00000 -2.48366
|
|
59 18F+2 0.00000 0.00000 0.66967 0.00000 -1.09935
|
|
60 18F-2 0.00000 0.66967 0.00000 0.00000 0.00000
|
|
61 18F+3 2.24777 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -3.03511 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.05037 0.00000
|
|
64 19G+1 0.00000 0.01669 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.01669 0.00000 0.06597
|
|
66 19G+2 0.00000 0.00000 0.00822 0.00000 0.01599
|
|
67 19G-2 0.00000 0.00822 0.00000 0.00000 0.00000
|
|
68 19G+3 0.06325 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.05680 0.00000
|
|
70 19G+4 0.00000 0.00000 0.07231 0.00000 -0.00629
|
|
71 19G-4 0.00000 -0.07231 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.11915 0.00000
|
|
73 20G+1 0.00000 1.27129 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 1.27129 0.00000 -0.52626
|
|
75 20G+2 0.00000 0.00000 0.27828 0.00000 0.98396
|
|
76 20G-2 0.00000 0.27828 0.00000 0.00000 0.00000
|
|
77 20G+3 -1.73146 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 1.63020 0.00000
|
|
79 20G+4 0.00000 0.00000 1.30145 0.00000 0.62819
|
|
80 20G-4 0.00000 -1.30145 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 -0.05963 0.00000
|
|
82 21H+1 0.00000 0.00050 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00050 0.00000 0.13047
|
|
84 21H+2 0.00000 0.00000 -0.08922 0.00000 -0.01836
|
|
85 21H-2 0.00000 -0.08922 0.00000 0.00000 0.00000
|
|
86 21H+3 0.03312 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 -0.03536 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.14972 0.00000 0.04784
|
|
89 21H-4 0.00000 0.14972 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.06063 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.06063 0.00000 0.11843
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 -0.00051 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.02132 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.06294 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.51656 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 -1.43110 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 -0.08364 0.00000
|
|
98 7S 0.00000 0.00000 0.00000 1.93776 0.00000
|
|
99 8PX 0.00000 -0.00084 0.00000 0.00000 0.00000
|
|
100 8PY 0.00000 0.00000 -0.00084 0.00000 -0.01087
|
|
101 8PZ 0.00000 0.00000 0.00000 0.00414 0.00000
|
|
102 9PX 0.00000 -0.00497 0.00000 0.00000 0.00000
|
|
103 9PY 0.00000 0.00000 -0.00497 0.00000 0.04203
|
|
104 9PZ 0.00000 0.00000 0.00000 -0.03181 0.00000
|
|
105 10PX 0.00000 -0.08252 0.00000 0.00000 0.00000
|
|
106 10PY 0.00000 0.00000 -0.08252 0.00000 0.12702
|
|
107 10PZ 0.00000 0.00000 0.00000 -0.26446 0.00000
|
|
108 11PX 0.00000 0.59736 0.00000 0.00000 0.00000
|
|
109 11PY 0.00000 0.00000 0.59736 0.00000 -0.10312
|
|
110 11PZ 0.00000 0.00000 0.00000 1.50935 0.00000
|
|
111 12PX 0.00000 -2.06204 0.00000 0.00000 0.00000
|
|
112 12PY 0.00000 0.00000 -2.06204 0.00000 0.84243
|
|
113 12PZ 0.00000 0.00000 0.00000 -2.02097 0.00000
|
|
114 13PX 0.00000 -0.31401 0.00000 0.00000 0.00000
|
|
115 13PY 0.00000 0.00000 -0.31401 0.00000 0.09365
|
|
116 13PZ 0.00000 0.00000 0.00000 -0.48396 0.00000
|
|
117 14D 0 0.00000 0.00000 0.00000 1.50477 0.00000
|
|
118 14D+1 0.00000 2.05929 0.00000 0.00000 0.00000
|
|
119 14D-1 0.00000 0.00000 2.05929 0.00000 -0.63259
|
|
120 14D+2 0.00000 0.00000 0.44560 0.00000 0.33231
|
|
121 14D-2 0.00000 0.44560 0.00000 0.00000 0.00000
|
|
122 15D 0 0.00000 0.00000 0.00000 -0.88365 0.00000
|
|
123 15D+1 0.00000 -0.51502 0.00000 0.00000 0.00000
|
|
124 15D-1 0.00000 0.00000 -0.51502 0.00000 -0.23472
|
|
125 15D+2 0.00000 0.00000 -0.05424 0.00000 -0.20471
|
|
126 15D-2 0.00000 -0.05424 0.00000 0.00000 0.00000
|
|
127 16D 0 0.00000 0.00000 0.00000 0.47366 0.00000
|
|
128 16D+1 0.00000 0.34011 0.00000 0.00000 0.00000
|
|
129 16D-1 0.00000 0.00000 0.34011 0.00000 0.03687
|
|
130 16D+2 0.00000 0.00000 -0.03523 0.00000 0.15214
|
|
131 16D-2 0.00000 -0.03523 0.00000 0.00000 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 0.06343 0.00000
|
|
133 17D+1 0.00000 0.03791 0.00000 0.00000 0.00000
|
|
134 17D-1 0.00000 0.00000 0.03791 0.00000 -0.02093
|
|
135 17D+2 0.00000 0.00000 -0.00945 0.00000 0.00946
|
|
136 17D-2 0.00000 -0.00945 0.00000 0.00000 0.00000
|
|
137 18F 0 0.00000 0.00000 0.00000 -0.34294 0.00000
|
|
138 18F+1 0.00000 -0.85818 0.00000 0.00000 0.00000
|
|
139 18F-1 0.00000 0.00000 -0.85818 0.00000 0.08378
|
|
140 18F+2 0.00000 0.00000 -0.49951 0.00000 -0.32576
|
|
141 18F-2 0.00000 -0.49951 0.00000 0.00000 0.00000
|
|
142 18F+3 -0.09902 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.13835 0.00000
|
|
144 19F 0 0.00000 0.00000 0.00000 -0.37892 0.00000
|
|
145 19F+1 0.00000 -0.28521 0.00000 0.00000 0.00000
|
|
146 19F-1 0.00000 0.00000 -0.28521 0.00000 0.24100
|
|
147 19F+2 0.00000 0.00000 0.16288 0.00000 0.10355
|
|
148 19F-2 0.00000 0.16288 0.00000 0.00000 0.00000
|
|
149 19F+3 0.11085 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 -0.09616 0.00000
|
|
151 20F 0 0.00000 0.00000 0.00000 0.10389 0.00000
|
|
152 20F+1 0.00000 0.05323 0.00000 0.00000 0.00000
|
|
153 20F-1 0.00000 0.00000 0.05323 0.00000 -0.06985
|
|
154 20F+2 0.00000 0.00000 -0.02490 0.00000 -0.01811
|
|
155 20F-2 0.00000 -0.02490 0.00000 0.00000 0.00000
|
|
156 20F+3 0.00478 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 -0.00053 0.00000
|
|
158 21G 0 0.00000 0.00000 0.00000 0.26342 0.00000
|
|
159 21G+1 0.00000 0.55191 0.00000 0.00000 0.00000
|
|
160 21G-1 0.00000 0.00000 0.55191 0.00000 0.21658
|
|
161 21G+2 0.00000 0.00000 0.35695 0.00000 0.17250
|
|
162 21G-2 0.00000 0.35695 0.00000 0.00000 0.00000
|
|
163 21G+3 -0.11089 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 -0.04475 0.00000
|
|
165 21G+4 0.00000 0.00000 0.06022 0.00000 -0.00297
|
|
166 21G-4 0.00000 -0.06022 0.00000 0.00000 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 -0.05095 0.00000
|
|
168 22G+1 0.00000 -0.07955 0.00000 0.00000 0.00000
|
|
169 22G-1 0.00000 0.00000 -0.07955 0.00000 -0.02985
|
|
170 22G+2 0.00000 0.00000 -0.04138 0.00000 -0.00949
|
|
171 22G-2 0.00000 -0.04138 0.00000 0.00000 0.00000
|
|
172 22G+3 0.01940 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 -0.00642 0.00000
|
|
174 22G+4 0.00000 0.00000 -0.00001 0.00000 0.00035
|
|
175 22G-4 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 -0.05749 0.00000
|
|
177 23H+1 0.00000 -0.03101 0.00000 0.00000 0.00000
|
|
178 23H-1 0.00000 0.00000 -0.03101 0.00000 0.05658
|
|
179 23H+2 0.00000 0.00000 0.00543 0.00000 0.00079
|
|
180 23H-2 0.00000 0.00543 0.00000 0.00000 0.00000
|
|
181 23H+3 -0.04468 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.03046 0.00000
|
|
183 23H+4 0.00000 0.00000 0.00662 0.00000 -0.00304
|
|
184 23H-4 0.00000 -0.00662 0.00000 0.00000 0.00000
|
|
185 23H+5 0.00000 0.00186 0.00000 0.00000 0.00000
|
|
186 23H-5 0.00000 0.00000 -0.00186 0.00000 -0.00429
|
|
187 3 H 1S 0.00000 0.00000 0.03168 0.01356 -0.00237
|
|
188 2S 0.00000 0.00000 2.09233 0.67664 0.32707
|
|
189 3S 0.00000 0.00000 -24.73502 -11.45320 -5.24798
|
|
190 4S 0.00000 0.00000 -25.49058 -6.36418 -2.36677
|
|
191 5S 0.00000 0.00000 1.18783 -0.42732 0.00989
|
|
192 6PX 0.00075 -0.01967 0.00000 0.00000 0.00000
|
|
193 6PY 0.00000 0.00000 -0.05031 -0.01544 -0.00070
|
|
194 6PZ 0.00000 0.00000 0.00310 0.01425 -0.01373
|
|
195 7PX -0.07384 0.12975 0.00000 0.00000 0.00000
|
|
196 7PY 0.00000 0.00000 0.14396 0.08221 -0.01916
|
|
197 7PZ 0.00000 0.00000 0.02556 -0.09521 0.17172
|
|
198 8PX 1.92757 -1.42793 0.00000 0.00000 0.00000
|
|
199 8PY 0.00000 0.00000 9.39170 3.92733 1.58570
|
|
200 8PZ 0.00000 0.00000 -3.43988 -0.47521 -3.91557
|
|
201 9PX 0.75945 -0.91548 0.00000 0.00000 0.00000
|
|
202 9PY 0.00000 0.00000 10.01628 3.35703 0.96362
|
|
203 9PZ 0.00000 0.00000 -4.03606 -0.52949 -1.89552
|
|
204 10D 0 0.00000 0.00000 -0.03682 -0.00730 0.01875
|
|
205 10D+1 -0.03679 0.01575 0.00000 0.00000 0.00000
|
|
206 10D-1 0.00000 0.00000 -0.03890 0.00107 -0.08503
|
|
207 10D+2 0.00000 0.00000 -0.06944 -0.01363 0.01691
|
|
208 10D-2 0.07338 -0.00553 0.00000 0.00000 0.00000
|
|
209 11D 0 0.00000 0.00000 0.45745 0.13582 -0.13567
|
|
210 11D+1 0.22182 -0.11145 0.00000 0.00000 0.00000
|
|
211 11D-1 0.00000 0.00000 0.57275 0.08723 0.64976
|
|
212 11D+2 0.00000 0.00000 0.92369 0.26803 -0.03239
|
|
213 11D-2 -0.52470 0.08159 0.00000 0.00000 0.00000
|
|
214 12D 0 0.00000 0.00000 0.72411 0.69154 -0.73450
|
|
215 12D+1 0.08474 0.06440 0.00000 0.00000 0.00000
|
|
216 12D-1 0.00000 0.00000 1.53142 0.06049 1.89884
|
|
217 12D+2 0.00000 0.00000 2.11873 0.93137 0.16357
|
|
218 12D-2 -0.78436 1.20031 0.00000 0.00000 0.00000
|
|
219 13F 0 0.00000 0.00000 0.04838 0.00837 0.02786
|
|
220 13F+1 -0.02709 0.02360 0.00000 0.00000 0.00000
|
|
221 13F-1 0.00000 0.00000 -0.01665 -0.00203 0.00067
|
|
222 13F+2 0.00000 0.00000 0.01606 0.00122 -0.04837
|
|
223 13F-2 0.01169 -0.00077 0.00000 0.00000 0.00000
|
|
224 13F+3 0.01807 -0.00690 0.00000 0.00000 0.00000
|
|
225 13F-3 0.00000 0.00000 -0.03382 -0.01275 -0.03426
|
|
226 14F 0 0.00000 0.00000 -0.03350 -0.00001 -0.00619
|
|
227 14F+1 0.05351 -0.14062 0.00000 0.00000 0.00000
|
|
228 14F-1 0.00000 0.00000 -0.10631 -0.15873 0.48502
|
|
229 14F+2 0.00000 0.00000 0.31978 0.03746 0.80548
|
|
230 14F-2 -0.15207 0.11607 0.00000 0.00000 0.00000
|
|
231 14F+3 -0.56400 0.25237 0.00000 0.00000 0.00000
|
|
232 14F-3 0.00000 0.00000 -0.24198 -0.10147 0.21924
|
|
233 15G 0 0.00000 0.00000 -0.00323 -0.00071 0.02113
|
|
234 15G+1 -0.00410 0.00043 0.00000 0.00000 0.00000
|
|
235 15G-1 0.00000 0.00000 -0.01575 -0.00806 0.00312
|
|
236 15G+2 0.00000 0.00000 -0.00223 -0.00857 0.02820
|
|
237 15G-2 0.01824 -0.00291 0.00000 0.00000 0.00000
|
|
238 15G+3 0.00185 0.00776 0.00000 0.00000 0.00000
|
|
239 15G-3 0.00000 0.00000 -0.01565 0.00231 -0.01825
|
|
240 15G+4 0.00000 0.00000 -0.01009 -0.01034 -0.00879
|
|
241 15G-4 0.01939 -0.01045 0.00000 0.00000 0.00000
|
|
242 4 H 1S 0.00000 0.02744 -0.01584 0.01356 0.00119
|
|
243 2S 0.00000 1.81201 -1.04617 0.67664 -0.16354
|
|
244 3S 0.00000 -21.42115 12.36751 -11.45320 2.62399
|
|
245 4S 0.00000 -22.07549 12.74529 -6.36418 1.18338
|
|
246 5S 0.00000 1.02869 -0.59391 -0.42732 -0.00494
|
|
247 6PX -0.00038 -0.04265 0.01327 -0.01337 -0.00238
|
|
248 6PY -0.00065 0.01327 -0.02733 0.00772 -0.00483
|
|
249 6PZ 0.00000 0.00268 -0.00155 0.01425 0.00687
|
|
250 7PX 0.03692 0.14041 -0.00615 0.07120 0.01914
|
|
251 7PY 0.06394 -0.00615 0.13330 -0.04111 0.01398
|
|
252 7PZ 0.00000 0.02214 -0.01278 -0.09521 -0.08586
|
|
253 8PX -0.96378 6.68680 -4.68504 3.40117 -0.58254
|
|
254 8PY -1.66932 -4.68504 1.27698 -1.96366 0.57671
|
|
255 8PZ 0.00000 -2.97903 1.71994 -0.47521 1.95778
|
|
256 9PX -0.37972 7.28334 -4.73359 2.90727 -0.08584
|
|
257 9PY -0.65770 -4.73359 1.81746 -1.67851 0.81493
|
|
258 9PZ 0.00000 -3.49533 2.01803 -0.52949 0.94776
|
|
259 10D 0 0.00000 -0.03188 0.01841 -0.00730 -0.00938
|
|
260 10D+1 0.01839 -0.02524 0.02366 0.00093 0.03428
|
|
261 10D-1 0.03186 0.02366 0.00208 -0.00054 -0.02566
|
|
262 10D+2 -0.06355 0.02767 -0.02151 0.00681 0.00181
|
|
263 10D-2 -0.03669 -0.05346 0.02767 -0.01180 -0.00872
|
|
264 11D 0 0.00000 0.39616 -0.22873 0.13582 0.06784
|
|
265 11D+1 -0.11091 0.40170 -0.29627 0.07554 -0.26080
|
|
266 11D-1 -0.19210 -0.29627 0.05960 -0.04362 0.19805
|
|
267 11D+2 0.45440 -0.36464 0.29211 -0.13401 -0.02642
|
|
268 11D-2 0.26235 0.71316 -0.36464 0.23212 0.00345
|
|
269 12D 0 0.00000 0.62710 -0.36205 0.69154 0.36725
|
|
270 12D+1 -0.04237 1.16466 -0.63524 0.05238 -0.70832
|
|
271 12D-1 -0.07339 -0.63524 0.43115 -0.03024 0.67198
|
|
272 12D+2 0.67928 -0.39769 1.42991 -0.46568 -0.35332
|
|
273 12D-2 0.39218 1.88913 -0.39769 0.80659 -0.29843
|
|
274 13F 0 0.00000 0.04190 -0.02419 0.00837 -0.01393
|
|
275 13F+1 0.01355 -0.00659 0.01743 -0.00176 -0.01532
|
|
276 13F-1 0.02346 0.01743 0.01354 0.00102 -0.02586
|
|
277 13F+2 -0.01013 -0.00729 0.00344 -0.00061 -0.02376
|
|
278 13F-2 -0.00585 0.01185 -0.00729 0.00106 0.01421
|
|
279 13F+3 0.01807 0.00345 0.00598 0.00000 0.00757
|
|
280 13F-3 0.00000 -0.02929 0.01691 -0.01275 0.01713
|
|
281 14F 0 0.00000 -0.02901 0.01675 -0.00001 0.00309
|
|
282 14F+1 -0.02676 -0.11489 -0.01486 -0.13747 -0.10472
|
|
283 14F-1 -0.04634 -0.01486 -0.13205 0.07937 0.30363
|
|
284 14F+2 0.13170 -0.08821 0.16700 -0.01873 0.20798
|
|
285 14F-2 0.07603 0.26885 -0.08821 0.03244 -0.34497
|
|
286 14F+3 -0.56400 -0.12619 -0.21856 0.00000 0.05115
|
|
287 14F-3 0.00000 -0.20956 0.12099 -0.10147 -0.10962
|
|
288 15G 0 0.00000 -0.00280 0.00162 -0.00071 -0.01057
|
|
289 15G+1 0.00205 -0.01171 0.00701 -0.00698 -0.00404
|
|
290 15G-1 0.00355 0.00701 -0.00361 0.00403 -0.00389
|
|
291 15G+2 -0.01579 -0.00029 -0.00274 0.00429 0.00978
|
|
292 15G-2 -0.00912 -0.00240 -0.00029 -0.00743 -0.01063
|
|
293 15G+3 0.00185 -0.00388 -0.00672 0.00000 0.00885
|
|
294 15G-3 0.00000 -0.01355 0.00783 0.00231 0.00913
|
|
295 15G+4 0.01679 0.00889 0.00531 0.00517 -0.00724
|
|
296 15G-4 -0.00969 0.00496 -0.00889 0.00896 -0.00089
|
|
297 5 H 1S 0.00000 -0.02744 -0.01584 0.01356 0.00119
|
|
298 2S 0.00000 -1.81201 -1.04617 0.67664 -0.16354
|
|
299 3S 0.00000 21.42115 12.36751 -11.45320 2.62399
|
|
300 4S 0.00000 22.07549 12.74529 -6.36418 1.18338
|
|
301 5S 0.00000 -1.02869 -0.59391 -0.42732 -0.00494
|
|
302 6PX -0.00038 -0.04265 -0.01327 0.01337 0.00238
|
|
303 6PY 0.00065 -0.01327 -0.02733 0.00772 -0.00483
|
|
304 6PZ 0.00000 -0.00268 -0.00155 0.01425 0.00687
|
|
305 7PX 0.03692 0.14041 0.00615 -0.07120 -0.01914
|
|
306 7PY -0.06394 0.00615 0.13330 -0.04111 0.01398
|
|
307 7PZ 0.00000 -0.02214 -0.01278 -0.09521 -0.08586
|
|
308 8PX -0.96378 6.68680 4.68504 -3.40117 0.58254
|
|
309 8PY 1.66932 4.68504 1.27698 -1.96366 0.57671
|
|
310 8PZ 0.00000 2.97903 1.71994 -0.47521 1.95778
|
|
311 9PX -0.37972 7.28334 4.73359 -2.90727 0.08584
|
|
312 9PY 0.65770 4.73359 1.81746 -1.67851 0.81493
|
|
313 9PZ 0.00000 3.49533 2.01803 -0.52949 0.94776
|
|
314 10D 0 0.00000 0.03188 0.01841 -0.00730 -0.00938
|
|
315 10D+1 0.01839 -0.02524 -0.02366 -0.00093 -0.03428
|
|
316 10D-1 -0.03186 -0.02366 0.00208 -0.00054 -0.02566
|
|
317 10D+2 0.06355 -0.02767 -0.02151 0.00681 0.00181
|
|
318 10D-2 -0.03669 -0.05346 -0.02767 0.01180 0.00872
|
|
319 11D 0 0.00000 -0.39616 -0.22873 0.13582 0.06784
|
|
320 11D+1 -0.11091 0.40170 0.29627 -0.07554 0.26080
|
|
321 11D-1 0.19210 0.29627 0.05960 -0.04362 0.19805
|
|
322 11D+2 -0.45440 0.36464 0.29211 -0.13401 -0.02642
|
|
323 11D-2 0.26235 0.71316 0.36464 -0.23212 -0.00345
|
|
324 12D 0 0.00000 -0.62710 -0.36205 0.69154 0.36725
|
|
325 12D+1 -0.04237 1.16466 0.63524 -0.05238 0.70832
|
|
326 12D-1 0.07339 0.63524 0.43115 -0.03024 0.67198
|
|
327 12D+2 -0.67928 0.39769 1.42991 -0.46568 -0.35332
|
|
328 12D-2 0.39218 1.88913 0.39769 -0.80659 0.29843
|
|
329 13F 0 0.00000 -0.04190 -0.02419 0.00837 -0.01393
|
|
330 13F+1 0.01355 -0.00659 -0.01743 0.00176 0.01532
|
|
331 13F-1 -0.02346 -0.01743 0.01354 0.00102 -0.02586
|
|
332 13F+2 0.01013 0.00729 0.00344 -0.00061 -0.02376
|
|
333 13F-2 -0.00585 0.01185 0.00729 -0.00106 -0.01421
|
|
334 13F+3 0.01807 0.00345 -0.00598 0.00000 -0.00757
|
|
335 13F-3 0.00000 0.02929 0.01691 -0.01275 0.01713
|
|
336 14F 0 0.00000 0.02901 0.01675 -0.00001 0.00309
|
|
337 14F+1 -0.02676 -0.11489 0.01486 0.13747 0.10472
|
|
338 14F-1 0.04634 0.01486 -0.13205 0.07937 0.30363
|
|
339 14F+2 -0.13170 0.08821 0.16700 -0.01873 0.20798
|
|
340 14F-2 0.07603 0.26885 0.08821 -0.03244 0.34497
|
|
341 14F+3 -0.56400 -0.12619 0.21856 0.00000 -0.05115
|
|
342 14F-3 0.00000 0.20956 0.12099 -0.10147 -0.10962
|
|
343 15G 0 0.00000 0.00280 0.00162 -0.00071 -0.01057
|
|
344 15G+1 0.00205 -0.01171 -0.00701 0.00698 0.00404
|
|
345 15G-1 -0.00355 -0.00701 -0.00361 0.00403 -0.00389
|
|
346 15G+2 0.01579 0.00029 -0.00274 0.00429 0.00978
|
|
347 15G-2 -0.00912 -0.00240 0.00029 0.00743 0.01063
|
|
348 15G+3 0.00185 -0.00388 0.00672 0.00000 -0.00885
|
|
349 15G-3 0.00000 0.01355 0.00783 0.00231 0.00913
|
|
350 15G+4 -0.01679 -0.00889 0.00531 0.00517 -0.00724
|
|
351 15G-4 -0.00969 0.00496 0.00889 -0.00896 0.00089
|
|
131 132 133 134 135
|
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 3.93726 3.96274 4.04078 4.04078 4.06295
|
|
1 1 C 1S 0.00000 0.01406 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.05134 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.09210 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -3.98521 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 11.95531 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.24141 0.00000 0.00000 0.00000
|
|
7 7PX 0.01003 0.00000 -0.01335 0.00000 -0.03462
|
|
8 7PY 0.00000 0.00000 0.00000 -0.01335 0.00000
|
|
9 7PZ 0.00000 0.01284 0.00000 0.00000 0.00000
|
|
10 8PX -0.53906 0.00000 -1.16337 0.00000 -1.50148
|
|
11 8PY 0.00000 0.00000 0.00000 -1.16337 0.00000
|
|
12 8PZ 0.00000 -0.46892 0.00000 0.00000 0.00000
|
|
13 9PX 6.51538 0.00000 12.18602 0.00000 11.86450
|
|
14 9PY 0.00000 0.00000 0.00000 12.18602 0.00000
|
|
15 9PZ 0.00000 2.95889 0.00000 0.00000 0.00000
|
|
16 10PX 1.00413 0.00000 7.52333 0.00000 6.81269
|
|
17 10PY 0.00000 0.00000 0.00000 7.52333 0.00000
|
|
18 10PZ 0.00000 -0.18481 0.00000 0.00000 0.00000
|
|
19 11PX -0.01502 0.00000 0.00028 0.00000 0.26030
|
|
20 11PY 0.00000 0.00000 0.00000 0.00028 0.00000
|
|
21 11PZ 0.00000 0.03824 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00453 0.00000 0.00000 0.00000
|
|
23 12D+1 0.01616 0.00000 0.01963 0.00000 0.01719
|
|
24 12D-1 0.00000 0.00000 0.00000 0.01963 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.03592 0.00000
|
|
26 12D-2 0.00791 0.00000 0.03592 0.00000 0.03227
|
|
27 13D 0 0.00000 0.12715 0.00000 0.00000 0.00000
|
|
28 13D+1 -0.27583 0.00000 0.17070 0.00000 0.06101
|
|
29 13D-1 0.00000 0.00000 0.00000 0.17070 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.11827 0.00000
|
|
31 13D-2 0.17422 0.00000 -0.11827 0.00000 -0.14817
|
|
32 14D 0 0.00000 -2.12072 0.00000 0.00000 0.00000
|
|
33 14D+1 2.06295 0.00000 -4.61053 0.00000 -2.77232
|
|
34 14D-1 0.00000 0.00000 0.00000 -4.61053 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -3.57102 0.00000
|
|
36 14D-2 -4.56580 0.00000 -3.57102 0.00000 -2.69710
|
|
37 15D 0 0.00000 -1.82138 0.00000 0.00000 0.00000
|
|
38 15D+1 -0.20337 0.00000 -2.05243 0.00000 -1.67721
|
|
39 15D-1 0.00000 0.00000 0.00000 -2.05243 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 -2.46111 0.00000
|
|
41 15D-2 -1.27851 0.00000 -2.46111 0.00000 -0.92304
|
|
42 16F 0 0.00000 -0.04737 0.00000 0.00000 0.00000
|
|
43 16F+1 0.03508 0.00000 0.02538 0.00000 0.00154
|
|
44 16F-1 0.00000 0.00000 0.00000 0.02538 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.02969 0.00000
|
|
46 16F-2 0.00969 0.00000 -0.02969 0.00000 0.01453
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00421 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.40546 0.00000 0.00000 0.00000
|
|
50 17F+1 -0.57371 0.00000 -0.31168 0.00000 -0.12364
|
|
51 17F-1 0.00000 0.00000 0.00000 -0.31168 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.58243 0.00000
|
|
53 17F-2 -0.01163 0.00000 0.58243 0.00000 0.13168
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.11704 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 -0.02515 0.00000 0.00000 0.00000
|
|
57 18F+1 -2.48366 0.00000 -1.26450 0.00000 -1.50347
|
|
58 18F-1 0.00000 0.00000 0.00000 -1.26450 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.66894 0.00000
|
|
60 18F-2 -1.09935 0.00000 0.66894 0.00000 1.02117
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 -3.10209 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 -0.02570 0.00000 0.00000 0.00000
|
|
64 19G+1 0.06597 0.00000 0.06941 0.00000 0.05127
|
|
65 19G-1 0.00000 0.00000 0.00000 0.06941 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.03751 0.00000
|
|
67 19G-2 0.01599 0.00000 0.03751 0.00000 -0.01006
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 -0.01016 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.01282 0.00000
|
|
71 19G-4 0.00629 0.00000 -0.01282 0.00000 0.00812
|
|
72 20G 0 0.00000 1.05691 0.00000 0.00000 0.00000
|
|
73 20G+1 -0.52626 0.00000 0.08784 0.00000 0.10298
|
|
74 20G-1 0.00000 0.00000 0.00000 0.08784 0.00000
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331 13F-1 0.01532 0.01053 0.00766 -0.02074 -0.00792
|
|
332 13F+2 -0.01421 0.00716 0.01297 0.00206 0.01695
|
|
333 13F-2 -0.04017 0.01240 0.01704 0.01297 0.02786
|
|
334 13F+3 0.00437 0.00000 -0.00982 0.01701 -0.01030
|
|
335 13F-3 0.02967 0.01099 0.00531 0.00307 0.00011
|
|
336 14F 0 0.00536 -0.15971 -0.13724 -0.07923 -0.40601
|
|
337 14F+1 0.42456 -0.33497 -0.10469 -0.15953 -0.02052
|
|
338 14F-1 0.10472 -0.19339 -0.15953 0.07952 0.03980
|
|
339 14F+2 0.34497 -0.14217 -0.14759 0.14717 -0.13175
|
|
340 14F-2 0.60631 -0.24625 -0.02325 -0.14759 -0.01990
|
|
341 14F+3 0.02953 0.00000 -0.02440 0.04227 -0.06487
|
|
342 14F-3 -0.18987 -0.00701 0.28742 0.16594 0.20227
|
|
343 15G 0 -0.01830 0.00937 0.00366 0.00211 -0.00111
|
|
344 15G+1 0.00078 0.00437 0.00063 -0.00205 -0.00064
|
|
345 15G-1 0.00404 0.00252 -0.00205 0.00300 -0.00087
|
|
346 15G+2 0.01063 -0.00362 -0.00415 0.00092 -0.00157
|
|
347 15G-2 0.02206 -0.00627 -0.00388 -0.00415 0.00023
|
|
348 15G+3 0.00511 0.00000 -0.00716 0.01241 -0.00603
|
|
349 15G-3 0.01581 -0.00272 0.00331 0.00191 0.00511
|
|
350 15G+4 -0.00089 -0.00385 -0.01028 0.00258 -0.01192
|
|
351 15G-4 0.00827 0.00667 0.00929 0.01028 0.00501
|
|
136 137 138 139 140
|
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 4.06295 4.11533 4.13874 4.17167 4.17167
|
|
1 1 C 1S 0.00000 0.00000 -0.13317 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.02776 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.84200 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.66528 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 39.10527 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 8.01507 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.00115
|
|
8 7PY -0.03462 0.00000 0.00000 -0.00115 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.00948 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.07380
|
|
11 8PY -1.50148 0.00000 0.00000 -0.07380 0.00000
|
|
12 8PZ 0.00000 0.00000 0.40531 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -3.08305
|
|
14 9PY 11.86450 0.00000 0.00000 -3.08305 0.00000
|
|
15 9PZ 0.00000 0.00000 -6.01828 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.74603
|
|
17 10PY 6.81269 0.00000 0.00000 -0.74603 0.00000
|
|
18 10PZ 0.00000 0.00000 -9.97056 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.01139
|
|
20 11PY 0.26030 0.00000 0.00000 -0.01139 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.54474 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.03235 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00506
|
|
24 12D-1 0.01719 0.00000 0.00000 0.00506 0.00000
|
|
25 12D+2 0.03227 0.00000 0.00000 -0.02569 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.02569
|
|
27 13D 0 0.00000 0.00000 -0.00051 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.16551
|
|
29 13D-1 0.06101 0.00000 0.00000 -0.16551 0.00000
|
|
30 13D+2 -0.14817 0.00000 0.00000 -0.01583 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.01583
|
|
32 14D 0 0.00000 0.00000 -4.22428 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00550
|
|
34 14D-1 -2.77232 0.00000 0.00000 0.00550 0.00000
|
|
35 14D+2 -2.69710 0.00000 0.00000 4.27913 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 4.27913
|
|
37 15D 0 0.00000 0.00000 -3.61434 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 1.39832
|
|
39 15D-1 -1.67721 0.00000 0.00000 1.39832 0.00000
|
|
40 15D+2 -0.92304 0.00000 0.00000 0.05656 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.05656
|
|
42 16F 0 0.00000 0.00000 -0.08121 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 -0.02826
|
|
44 16F-1 0.00154 0.00000 0.00000 -0.02826 0.00000
|
|
45 16F+2 0.01453 0.00000 0.00000 0.03483 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.03483
|
|
47 16F+3 0.00000 0.01306 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.09463 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 1.39504 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.30083
|
|
51 17F-1 -0.12364 0.00000 0.00000 0.30083 0.00000
|
|
52 17F+2 0.13168 0.00000 0.00000 -0.48225 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.48225
|
|
54 17F+3 0.00000 -0.07723 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -1.86216 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 -0.69008 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 1.63313
|
|
58 18F-1 -1.50347 0.00000 0.00000 1.63313 0.00000
|
|
59 18F+2 1.02117 0.00000 0.00000 0.03958 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.03958
|
|
61 18F+3 0.00000 0.65321 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -1.27873 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.04933 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.00648
|
|
65 19G-1 0.05127 0.00000 0.00000 -0.00648 0.00000
|
|
66 19G+2 -0.01006 0.00000 0.00000 0.06203 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.06203
|
|
68 19G+3 0.00000 -0.02515 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.08542 0.00000 0.00000
|
|
70 19G+4 -0.00812 0.00000 0.00000 -0.05536 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.05536
|
|
72 20G 0 0.00000 0.00000 -0.22994 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00162
|
|
74 20G-1 0.10298 0.00000 0.00000 0.00162 0.00000
|
|
75 20G+2 0.18801 0.00000 0.00000 -0.84361 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 -0.84361
|
|
77 20G+3 0.00000 0.35601 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.49057 0.00000 0.00000
|
|
79 20G+4 1.07718 0.00000 0.00000 0.81485 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 -0.81485
|
|
81 21H 0 0.00000 0.00000 -0.03964 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 -0.00255
|
|
83 21H-1 0.02768 0.00000 0.00000 -0.00255 0.00000
|
|
84 21H+2 -0.01559 0.00000 0.00000 0.02605 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.02605
|
|
86 21H+3 0.00000 0.05340 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.00468 0.00000 0.00000
|
|
88 21H+4 -0.09058 0.00000 0.00000 -0.05312 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.05312
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.11415
|
|
91 21H-5 -0.04611 0.00000 0.00000 -0.11415 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 -0.00213 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 -0.01087 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.12832 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 -1.42573 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 4.11559 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 1.46987 0.00000 0.00000
|
|
99 8PX 0.00000 0.00000 0.00000 0.00000 -0.03073
|
|
100 8PY -0.02283 0.00000 0.00000 -0.03073 0.00000
|
|
101 8PZ 0.00000 0.00000 0.04659 0.00000 0.00000
|
|
102 9PX 0.00000 0.00000 0.00000 0.00000 0.14153
|
|
103 9PY 0.09845 0.00000 0.00000 0.14153 0.00000
|
|
104 9PZ 0.00000 0.00000 -0.18441 0.00000 0.00000
|
|
105 10PX 0.00000 0.00000 0.00000 0.00000 0.53951
|
|
106 10PY 0.35259 0.00000 0.00000 0.53951 0.00000
|
|
107 10PZ 0.00000 0.00000 -0.56030 0.00000 0.00000
|
|
108 11PX 0.00000 0.00000 0.00000 0.00000 -0.29622
|
|
109 11PY -0.28916 0.00000 0.00000 -0.29622 0.00000
|
|
110 11PZ 0.00000 0.00000 0.20410 0.00000 0.00000
|
|
111 12PX 0.00000 0.00000 0.00000 0.00000 -1.20122
|
|
112 12PY 0.55891 0.00000 0.00000 -1.20122 0.00000
|
|
113 12PZ 0.00000 0.00000 -3.15390 0.00000 0.00000
|
|
114 13PX 0.00000 0.00000 0.00000 0.00000 -0.39400
|
|
115 13PY -0.07243 0.00000 0.00000 -0.39400 0.00000
|
|
116 13PZ 0.00000 0.00000 0.06574 0.00000 0.00000
|
|
117 14D 0 0.00000 0.00000 0.27587 0.00000 0.00000
|
|
118 14D+1 0.00000 0.00000 0.00000 0.00000 1.96894
|
|
119 14D-1 -0.28228 0.00000 0.00000 1.96894 0.00000
|
|
120 14D+2 -0.57497 0.00000 0.00000 0.32488 0.00000
|
|
121 14D-2 0.00000 0.00000 0.00000 0.00000 0.32488
|
|
122 15D 0 0.00000 0.00000 1.15334 0.00000 0.00000
|
|
123 15D+1 0.00000 0.00000 0.00000 0.00000 -0.88917
|
|
124 15D-1 0.06724 0.00000 0.00000 -0.88917 0.00000
|
|
125 15D+2 0.97801 0.00000 0.00000 -0.46980 0.00000
|
|
126 15D-2 0.00000 0.00000 0.00000 0.00000 -0.46980
|
|
127 16D 0 0.00000 0.00000 -0.52885 0.00000 0.00000
|
|
128 16D+1 0.00000 0.00000 0.00000 0.00000 0.60650
|
|
129 16D-1 -0.21830 0.00000 0.00000 0.60650 0.00000
|
|
130 16D+2 -0.79954 0.00000 0.00000 0.35064 0.00000
|
|
131 16D-2 0.00000 0.00000 0.00000 0.00000 0.35064
|
|
132 17D 0 0.00000 0.00000 -0.00348 0.00000 0.00000
|
|
133 17D+1 0.00000 0.00000 0.00000 0.00000 0.05049
|
|
134 17D-1 -0.04461 0.00000 0.00000 0.05049 0.00000
|
|
135 17D+2 -0.06842 0.00000 0.00000 0.03048 0.00000
|
|
136 17D-2 0.00000 0.00000 0.00000 0.00000 0.03048
|
|
137 18F 0 0.00000 0.00000 0.16200 0.00000 0.00000
|
|
138 18F+1 0.00000 0.00000 0.00000 0.00000 -0.95632
|
|
139 18F-1 -0.10198 0.00000 0.00000 -0.95632 0.00000
|
|
140 18F+2 0.21959 0.00000 0.00000 -0.18449 0.00000
|
|
141 18F-2 0.00000 0.00000 0.00000 0.00000 -0.18449
|
|
142 18F+3 0.00000 0.05125 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 -0.09959 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 -0.36929 0.00000 0.00000
|
|
145 19F+1 0.00000 0.00000 0.00000 0.00000 0.14347
|
|
146 19F-1 0.17999 0.00000 0.00000 0.14347 0.00000
|
|
147 19F+2 -0.02762 0.00000 0.00000 0.04479 0.00000
|
|
148 19F-2 0.00000 0.00000 0.00000 0.00000 0.04479
|
|
149 19F+3 0.00000 -0.09129 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.06968 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 0.04775 0.00000 0.00000
|
|
152 20F+1 0.00000 0.00000 0.00000 0.00000 0.00903
|
|
153 20F-1 -0.09265 0.00000 0.00000 0.00903 0.00000
|
|
154 20F+2 -0.00630 0.00000 0.00000 0.00732 0.00000
|
|
155 20F-2 0.00000 0.00000 0.00000 0.00000 0.00732
|
|
156 20F+3 0.00000 -0.01611 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00564 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 0.03449 0.00000 0.00000
|
|
159 21G+1 0.00000 0.00000 0.00000 0.00000 0.31640
|
|
160 21G-1 0.29277 0.00000 0.00000 0.31640 0.00000
|
|
161 21G+2 -0.12915 0.00000 0.00000 0.17530 0.00000
|
|
162 21G-2 0.00000 0.00000 0.00000 0.00000 0.17530
|
|
163 21G+3 0.00000 0.06605 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.01101 0.00000 0.00000
|
|
165 21G+4 0.00429 0.00000 0.00000 -0.00956 0.00000
|
|
166 21G-4 0.00000 0.00000 0.00000 0.00000 0.00956
|
|
167 22G 0 0.00000 0.00000 0.03949 0.00000 0.00000
|
|
168 22G+1 0.00000 0.00000 0.00000 0.00000 -0.02676
|
|
169 22G-1 -0.03010 0.00000 0.00000 -0.02676 0.00000
|
|
170 22G+2 0.01618 0.00000 0.00000 -0.02289 0.00000
|
|
171 22G-2 0.00000 0.00000 0.00000 0.00000 -0.02289
|
|
172 22G+3 0.00000 -0.02061 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 -0.00103 0.00000 0.00000
|
|
174 22G+4 0.00170 0.00000 0.00000 0.00263 0.00000
|
|
175 22G-4 0.00000 0.00000 0.00000 0.00000 -0.00263
|
|
176 23H 0 0.00000 0.00000 -0.02400 0.00000 0.00000
|
|
177 23H+1 0.00000 0.00000 0.00000 0.00000 -0.01844
|
|
178 23H-1 0.06396 0.00000 0.00000 -0.01844 0.00000
|
|
179 23H+2 0.01153 0.00000 0.00000 0.02353 0.00000
|
|
180 23H-2 0.00000 0.00000 0.00000 0.00000 0.02353
|
|
181 23H+3 0.00000 0.02139 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 -0.00265 0.00000 0.00000
|
|
183 23H+4 -0.00540 0.00000 0.00000 -0.00954 0.00000
|
|
184 23H-4 0.00000 0.00000 0.00000 0.00000 0.00954
|
|
185 23H+5 0.00000 0.00000 0.00000 0.00000 -0.00229
|
|
186 23H-5 0.00300 0.00000 0.00000 0.00229 0.00000
|
|
187 3 H 1S 0.00472 0.00000 -0.00439 0.00549 0.00000
|
|
188 2S 0.27635 0.00000 1.29017 -0.52833 0.00000
|
|
189 3S -9.63840 0.00000 -10.07479 4.31230 0.00000
|
|
190 4S -6.38298 0.00000 -10.70111 2.71528 0.00000
|
|
191 5S 0.03160 0.00000 -0.24621 0.11927 0.00000
|
|
192 6PX 0.00000 0.00125 0.00000 0.00000 -0.01150
|
|
193 6PY -0.00398 0.00000 -0.00291 0.00416 0.00000
|
|
194 6PZ -0.00283 0.00000 0.00096 0.01024 0.00000
|
|
195 7PX 0.00000 0.01087 0.00000 0.00000 0.12665
|
|
196 7PY -0.03973 0.00000 -0.10755 0.02526 0.00000
|
|
197 7PZ 0.04750 0.00000 0.03558 -0.08787 0.00000
|
|
198 8PX 0.00000 0.14508 0.00000 0.00000 -1.59735
|
|
199 8PY 4.01231 0.00000 4.36595 -1.60043 0.00000
|
|
200 8PZ -1.79994 0.00000 -1.55494 1.90601 0.00000
|
|
201 9PX 0.00000 0.29826 0.00000 0.00000 -0.06404
|
|
202 9PY 2.78141 0.00000 5.14284 -1.65444 0.00000
|
|
203 9PZ -1.01901 0.00000 -1.52087 0.93849 0.00000
|
|
204 10D 0 -0.03303 0.00000 -0.01062 -0.01660 0.00000
|
|
205 10D+1 0.00000 0.03245 0.00000 0.00000 -0.00278
|
|
206 10D-1 -0.03999 0.00000 -0.02497 -0.01444 0.00000
|
|
207 10D+2 -0.01932 0.00000 -0.02817 0.04153 0.00000
|
|
208 10D-2 0.00000 -0.01312 0.00000 0.00000 -0.02939
|
|
209 11D 0 0.23764 0.00000 0.16755 0.07826 0.00000
|
|
210 11D+1 0.00000 -0.18803 0.00000 0.00000 -0.03070
|
|
211 11D-1 0.35238 0.00000 0.26519 -0.00240 0.00000
|
|
212 11D+2 0.27295 0.00000 0.37771 -0.29708 0.00000
|
|
213 11D-2 0.00000 0.10109 0.00000 0.00000 0.28611
|
|
214 12D 0 0.26292 0.00000 0.59727 -0.16587 0.00000
|
|
215 12D+1 0.00000 0.25057 0.00000 0.00000 -0.54620
|
|
216 12D-1 0.77601 0.00000 0.87855 -1.28548 0.00000
|
|
217 12D+2 0.82998 0.00000 1.43620 -0.10819 0.00000
|
|
218 12D-2 0.00000 -0.16012 0.00000 0.00000 0.76658
|
|
219 13F 0 -0.04688 0.00000 -0.01475 -0.01869 0.00000
|
|
220 13F+1 0.00000 -0.06237 0.00000 0.00000 0.03938
|
|
221 13F-1 -0.00354 0.00000 -0.03224 0.00610 0.00000
|
|
222 13F+2 0.03764 0.00000 0.03591 0.00060 0.00000
|
|
223 13F-2 0.00000 -0.04063 0.00000 0.00000 0.03906
|
|
224 13F+3 0.00000 0.03392 0.00000 0.00000 -0.01304
|
|
225 13F-3 -0.00013 0.00000 -0.00829 -0.01105 0.00000
|
|
226 14F 0 0.46882 0.00000 0.31364 0.00224 0.00000
|
|
227 14F+1 0.00000 0.49022 0.00000 0.00000 -0.31052
|
|
228 14F-1 0.00245 0.00000 0.10015 -0.06366 0.00000
|
|
229 14F+2 -0.09596 0.00000 -0.00019 -0.17931 0.00000
|
|
230 14F-2 0.00000 0.35452 0.00000 0.00000 0.01377
|
|
231 14F+3 0.00000 -0.21247 0.00000 0.00000 0.44277
|
|
232 14F-3 -0.23356 0.00000 -0.30851 0.10791 0.00000
|
|
233 15G 0 0.00128 0.00000 -0.00117 -0.00156 0.00000
|
|
234 15G+1 0.00000 -0.00077 0.00000 0.00000 0.00511
|
|
235 15G-1 -0.00114 0.00000 -0.01311 0.01164 0.00000
|
|
236 15G+2 -0.00067 0.00000 -0.00341 -0.00294 0.00000
|
|
237 15G-2 0.00000 0.00187 0.00000 0.00000 0.00789
|
|
238 15G+3 0.00000 -0.00066 0.00000 0.00000 0.02217
|
|
239 15G-3 -0.00590 0.00000 -0.01644 0.00442 0.00000
|
|
240 15G+4 -0.01189 0.00000 -0.01671 -0.00543 0.00000
|
|
241 15G-4 0.00000 -0.00051 0.00000 0.00000 -0.01175
|
|
242 4 H 1S -0.00236 0.00000 -0.00439 -0.00275 0.00476
|
|
243 2S -0.13818 0.00000 1.29017 0.26416 -0.45755
|
|
244 3S 4.81920 0.00000 -10.07479 -2.15615 3.73456
|
|
245 4S 3.19149 0.00000 -10.70111 -1.35764 2.35150
|
|
246 5S -0.01580 0.00000 -0.24621 -0.05963 0.10329
|
|
247 6PX 0.00147 -0.00063 -0.00252 -0.00678 0.00024
|
|
248 6PY -0.00143 -0.00108 0.00146 -0.00758 -0.00678
|
|
249 6PZ 0.00142 0.00000 0.00096 -0.00512 0.00887
|
|
250 7PX 0.03432 -0.00544 -0.09314 0.04391 0.05061
|
|
251 7PY 0.01971 -0.00941 0.05378 0.10131 0.04391
|
|
252 7PZ -0.02375 0.00000 0.03558 0.04393 -0.07610
|
|
253 8PX -2.23612 -0.07254 3.78102 0.00133 -1.59966
|
|
254 8PY 0.13923 -0.12564 -2.18297 -1.59812 0.00133
|
|
255 8PZ 0.89997 0.00000 -1.55494 -0.95300 1.65065
|
|
256 9PX -1.67789 -0.14913 4.45383 0.68866 -1.25684
|
|
257 9PY -0.12477 -0.25830 -2.57142 -0.46164 0.68866
|
|
258 9PZ 0.50950 0.00000 -1.52087 -0.46924 0.81276
|
|
259 10D 0 0.01652 0.00000 -0.01062 0.00830 -0.01438
|
|
260 10D+1 0.02076 -0.01622 -0.02162 0.00505 -0.01152
|
|
261 10D-1 -0.00403 -0.02810 0.01248 -0.00570 0.00505
|
|
262 10D+2 -0.01850 0.01137 0.01409 -0.01166 -0.03071
|
|
263 10D-2 0.00047 0.00656 -0.02440 -0.03071 0.02380
|
|
264 11D 0 -0.11882 0.00000 0.16755 -0.03913 0.06778
|
|
265 11D+1 -0.18568 0.09401 0.22966 -0.01226 -0.00947
|
|
266 11D-1 0.03078 0.16284 -0.13259 -0.02362 -0.01226
|
|
267 11D+2 0.22555 -0.08755 -0.18886 0.14031 0.25253
|
|
268 11D-2 -0.02737 -0.05054 0.32711 0.25253 -0.15128
|
|
269 12D 0 -0.13146 0.00000 0.59727 0.08293 -0.14365
|
|
270 12D+1 -0.59400 -0.12528 0.76084 0.32012 -1.10066
|
|
271 12D-1 -0.25284 -0.21700 -0.43927 -0.73102 0.32012
|
|
272 12D+2 0.86996 0.13867 -0.71810 0.54789 0.37878
|
|
273 12D-2 0.02308 0.08006 1.24379 0.37878 0.11051
|
|
274 13F 0 0.02344 0.00000 -0.01475 0.00934 -0.01618
|
|
275 13F+1 0.00792 0.03119 -0.02792 0.01441 0.01442
|
|
276 13F-1 0.01017 0.05402 0.01612 0.03106 0.01441
|
|
277 13F+2 0.00829 0.03518 -0.01796 0.02945 0.01665
|
|
278 13F-2 -0.01695 0.02031 0.03110 0.01665 0.01022
|
|
279 13F+3 -0.01784 0.03392 0.00000 0.01130 0.00652
|
|
280 13F-3 0.00006 0.00000 -0.00829 0.00552 -0.00957
|
|
281 14F 0 -0.23441 0.00000 0.31364 -0.00112 0.00194
|
|
282 14F+1 -0.03980 -0.24511 0.08673 -0.10689 -0.12537
|
|
283 14F-1 -0.06648 -0.42455 -0.05007 -0.24880 -0.10689
|
|
284 14F+2 0.13223 -0.30703 0.00009 -0.03450 0.08361
|
|
285 14F-2 0.13175 -0.17726 -0.00016 0.08361 -0.13104
|
|
286 14F+3 -0.11236 -0.21247 0.00000 -0.38345 -0.22139
|
|
287 14F-3 0.11678 0.00000 -0.30851 -0.05395 0.09345
|
|
288 15G 0 -0.00064 0.00000 -0.00117 0.00078 -0.00135
|
|
289 15G+1 0.00087 0.00039 -0.01135 -0.00283 0.01001
|
|
290 15G-1 0.00037 0.00067 0.00655 0.00675 -0.00283
|
|
291 15G+2 0.00204 -0.00162 0.00170 0.00518 0.00469
|
|
292 15G-2 0.00157 -0.00093 -0.00295 0.00469 -0.00023
|
|
293 15G+3 -0.01045 -0.00066 0.00000 -0.01920 -0.01109
|
|
294 15G-3 0.00295 0.00000 -0.01644 -0.00221 0.00383
|
|
295 15G+4 0.00875 -0.00044 0.00836 0.00745 0.00744
|
|
296 15G-4 -0.01192 0.00026 0.01447 -0.00744 0.00113
|
|
297 5 H 1S -0.00236 0.00000 -0.00439 -0.00275 -0.00476
|
|
298 2S -0.13818 0.00000 1.29017 0.26416 0.45755
|
|
299 3S 4.81920 0.00000 -10.07479 -2.15615 -3.73456
|
|
300 4S 3.19149 0.00000 -10.70111 -1.35764 -2.35150
|
|
301 5S -0.01580 0.00000 -0.24621 -0.05963 -0.10329
|
|
302 6PX -0.00147 -0.00063 0.00252 0.00678 0.00024
|
|
303 6PY -0.00143 0.00108 0.00146 -0.00758 0.00678
|
|
304 6PZ 0.00142 0.00000 0.00096 -0.00512 -0.00887
|
|
305 7PX -0.03432 -0.00544 0.09314 -0.04391 0.05061
|
|
306 7PY 0.01971 0.00941 0.05378 0.10131 -0.04391
|
|
307 7PZ -0.02375 0.00000 0.03558 0.04393 0.07610
|
|
308 8PX 2.23612 -0.07254 -3.78102 -0.00133 -1.59966
|
|
309 8PY 0.13923 0.12564 -2.18297 -1.59812 -0.00133
|
|
310 8PZ 0.89997 0.00000 -1.55494 -0.95300 -1.65065
|
|
311 9PX 1.67789 -0.14913 -4.45383 -0.68866 -1.25684
|
|
312 9PY -0.12477 0.25830 -2.57142 -0.46164 -0.68866
|
|
313 9PZ 0.50950 0.00000 -1.52087 -0.46924 -0.81276
|
|
314 10D 0 0.01652 0.00000 -0.01062 0.00830 0.01438
|
|
315 10D+1 -0.02076 -0.01622 0.02162 -0.00505 -0.01152
|
|
316 10D-1 -0.00403 0.02810 0.01248 -0.00570 -0.00505
|
|
317 10D+2 -0.01850 -0.01137 0.01409 -0.01166 0.03071
|
|
318 10D-2 -0.00047 0.00656 0.02440 0.03071 0.02380
|
|
319 11D 0 -0.11882 0.00000 0.16755 -0.03913 -0.06778
|
|
320 11D+1 0.18568 0.09401 -0.22966 0.01226 -0.00947
|
|
321 11D-1 0.03078 -0.16284 -0.13259 -0.02362 0.01226
|
|
322 11D+2 0.22555 0.08755 -0.18886 0.14031 -0.25253
|
|
323 11D-2 0.02737 -0.05054 -0.32711 -0.25253 -0.15128
|
|
324 12D 0 -0.13146 0.00000 0.59727 0.08293 0.14365
|
|
325 12D+1 0.59400 -0.12528 -0.76084 -0.32012 -1.10066
|
|
326 12D-1 -0.25284 0.21700 -0.43927 -0.73102 -0.32012
|
|
327 12D+2 0.86996 -0.13867 -0.71810 0.54789 -0.37878
|
|
328 12D-2 -0.02308 0.08006 -1.24379 -0.37878 0.11051
|
|
329 13F 0 0.02344 0.00000 -0.01475 0.00934 0.01618
|
|
330 13F+1 -0.00792 0.03119 0.02792 -0.01441 0.01442
|
|
331 13F-1 0.01017 -0.05402 0.01612 0.03106 -0.01441
|
|
332 13F+2 0.00829 -0.03518 -0.01796 0.02945 -0.01665
|
|
333 13F-2 0.01695 0.02031 -0.03110 -0.01665 0.01022
|
|
334 13F+3 0.01784 0.03392 0.00000 -0.01130 0.00652
|
|
335 13F-3 0.00006 0.00000 -0.00829 0.00552 0.00957
|
|
336 14F 0 -0.23441 0.00000 0.31364 -0.00112 -0.00194
|
|
337 14F+1 0.03980 -0.24511 -0.08673 0.10689 -0.12537
|
|
338 14F-1 -0.06648 0.42455 -0.05007 -0.24880 0.10689
|
|
339 14F+2 0.13223 0.30703 0.00009 -0.03450 -0.08361
|
|
340 14F-2 -0.13175 -0.17726 0.00016 -0.08361 -0.13104
|
|
341 14F+3 0.11236 -0.21247 0.00000 0.38345 -0.22139
|
|
342 14F-3 0.11678 0.00000 -0.30851 -0.05395 -0.09345
|
|
343 15G 0 -0.00064 0.00000 -0.00117 0.00078 0.00135
|
|
344 15G+1 -0.00087 0.00039 0.01135 0.00283 0.01001
|
|
345 15G-1 0.00037 -0.00067 0.00655 0.00675 0.00283
|
|
346 15G+2 0.00204 0.00162 0.00170 0.00518 -0.00469
|
|
347 15G-2 -0.00157 -0.00093 0.00295 -0.00469 -0.00023
|
|
348 15G+3 0.01045 -0.00066 0.00000 0.01920 -0.01109
|
|
349 15G-3 0.00295 0.00000 -0.01644 -0.00221 -0.00383
|
|
350 15G+4 0.00875 0.00044 0.00836 0.00745 -0.00744
|
|
351 15G-4 0.01192 0.00026 -0.01447 0.00744 0.00113
|
|
141 142 143 144 145
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 4.21923 4.21923 4.30274 4.30274 4.44819
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.07362
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.02694
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.95202
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.88687
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 34.13838
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 9.97696
|
|
7 7PX 0.00000 -0.03791 0.00000 0.01590 0.00000
|
|
8 7PY 0.03791 0.00000 0.01590 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02207
|
|
10 8PX 0.00000 -0.92273 0.00000 -1.26547 0.00000
|
|
11 8PY 0.92273 0.00000 -1.26547 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -1.32577
|
|
13 9PX 0.00000 3.03168 0.00000 8.54333 0.00000
|
|
14 9PY -3.03168 0.00000 8.54333 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 1.99441
|
|
16 10PX 0.00000 2.37234 0.00000 3.89268 0.00000
|
|
17 10PY -2.37234 0.00000 3.89268 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 3.35889
|
|
19 11PX 0.00000 0.11282 0.00000 0.56989 0.00000
|
|
20 11PY -0.11282 0.00000 0.56989 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.56795
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.06276
|
|
23 12D+1 0.00000 0.00751 0.00000 -0.00783 0.00000
|
|
24 12D-1 -0.00751 0.00000 -0.00783 0.00000 0.00000
|
|
25 12D+2 -0.00243 0.00000 0.00688 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00243 0.00000 0.00688 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.12079
|
|
28 13D+1 0.00000 -0.16088 0.00000 0.30464 0.00000
|
|
29 13D-1 0.16088 0.00000 0.30464 0.00000 0.00000
|
|
30 13D+2 -0.01878 0.00000 -0.63614 0.00000 0.00000
|
|
31 13D-2 0.00000 0.01878 0.00000 -0.63614 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -5.08741
|
|
33 14D+1 0.00000 1.42228 0.00000 -4.52319 0.00000
|
|
34 14D-1 -1.42228 0.00000 -4.52319 0.00000 0.00000
|
|
35 14D+2 2.19458 0.00000 5.89679 0.00000 0.00000
|
|
36 14D-2 0.00000 -2.19458 0.00000 5.89679 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.04664
|
|
38 15D+1 0.00000 -0.43947 0.00000 -1.90244 0.00000
|
|
39 15D-1 0.43947 0.00000 -1.90244 0.00000 0.00000
|
|
40 15D+2 1.06528 0.00000 0.70576 0.00000 0.00000
|
|
41 15D-2 0.00000 -1.06528 0.00000 0.70576 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.01554
|
|
43 16F+1 0.00000 -0.00614 0.00000 -0.07769 0.00000
|
|
44 16F-1 0.00614 0.00000 -0.07769 0.00000 0.00000
|
|
45 16F+2 -0.05100 0.00000 0.05475 0.00000 0.00000
|
|
46 16F-2 0.00000 0.05100 0.00000 0.05475 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 0.12528
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.19718
|
|
50 17F+1 0.00000 -0.06442 0.00000 0.70138 0.00000
|
|
51 17F-1 0.06442 0.00000 0.70138 0.00000 0.00000
|
|
52 17F+2 0.44767 0.00000 -0.52078 0.00000 0.00000
|
|
53 17F-2 0.00000 -0.44767 0.00000 -0.52078 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 -2.09552
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.90280
|
|
57 18F+1 0.00000 -1.37966 0.00000 -0.51288 0.00000
|
|
58 18F-1 1.37966 0.00000 -0.51288 0.00000 0.00000
|
|
59 18F+2 -0.94595 0.00000 -0.10987 0.00000 0.00000
|
|
60 18F-2 0.00000 0.94595 0.00000 -0.10987 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 -1.61091
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.01258
|
|
64 19G+1 0.00000 -0.03807 0.00000 0.00722 0.00000
|
|
65 19G-1 0.03807 0.00000 0.00722 0.00000 0.00000
|
|
66 19G+2 -0.00049 0.00000 -0.03737 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00049 0.00000 -0.03737 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 0.10668
|
|
70 19G+4 -0.00051 0.00000 0.02040 0.00000 0.00000
|
|
71 19G-4 0.00000 -0.00051 0.00000 -0.02040 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 1.25991
|
|
73 20G+1 0.00000 0.24835 0.00000 0.44981 0.00000
|
|
74 20G-1 -0.24835 0.00000 0.44981 0.00000 0.00000
|
|
75 20G+2 -0.35254 0.00000 -0.40578 0.00000 0.00000
|
|
76 20G-2 0.00000 0.35254 0.00000 -0.40578 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 -0.77622
|
|
79 20G+4 -0.18255 0.00000 1.61352 0.00000 0.00000
|
|
80 20G-4 0.00000 -0.18255 0.00000 -1.61352 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 -0.03574
|
|
82 21H+1 0.00000 0.06836 0.00000 -0.04205 0.00000
|
|
83 21H-1 -0.06836 0.00000 -0.04205 0.00000 0.00000
|
|
84 21H+2 -0.01655 0.00000 0.09357 0.00000 0.00000
|
|
85 21H-2 0.00000 0.01655 0.00000 0.09357 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.15383
|
|
88 21H+4 -0.00760 0.00000 -0.20148 0.00000 0.00000
|
|
89 21H-4 0.00000 -0.00760 0.00000 0.20148 0.00000
|
|
90 21H+5 0.00000 -0.05538 0.00000 0.22824 0.00000
|
|
91 21H-5 -0.05538 0.00000 -0.22824 0.00000 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.02396
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 -0.02109
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.18012
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 -0.16911
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 2.40944
|
|
97 6S 0.00000 0.00000 0.00000 0.00000 -3.52379
|
|
98 7S 0.00000 0.00000 0.00000 0.00000 -5.79566
|
|
99 8PX 0.00000 -0.02966 0.00000 0.06121 0.00000
|
|
100 8PY 0.02966 0.00000 0.06121 0.00000 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00000 0.00000 -0.05303
|
|
102 9PX 0.00000 0.13857 0.00000 -0.29544 0.00000
|
|
103 9PY -0.13857 0.00000 -0.29544 0.00000 0.00000
|
|
104 9PZ 0.00000 0.00000 0.00000 0.00000 0.25353
|
|
105 10PX 0.00000 0.53955 0.00000 -1.23748 0.00000
|
|
106 10PY -0.53955 0.00000 -1.23748 0.00000 0.00000
|
|
107 10PZ 0.00000 0.00000 0.00000 0.00000 1.10539
|
|
108 11PX 0.00000 -0.44568 0.00000 1.39032 0.00000
|
|
109 11PY 0.44568 0.00000 1.39032 0.00000 0.00000
|
|
110 11PZ 0.00000 0.00000 0.00000 0.00000 -2.08180
|
|
111 12PX 0.00000 0.25467 0.00000 -0.16996 0.00000
|
|
112 12PY -0.25467 0.00000 -0.16996 0.00000 0.00000
|
|
113 12PZ 0.00000 0.00000 0.00000 0.00000 6.86090
|
|
114 13PX 0.00000 -0.31497 0.00000 0.16259 0.00000
|
|
115 13PY 0.31497 0.00000 0.16259 0.00000 0.00000
|
|
116 13PZ 0.00000 0.00000 0.00000 0.00000 0.64582
|
|
117 14D 0 0.00000 0.00000 0.00000 0.00000 -2.40367
|
|
118 14D+1 0.00000 0.80295 0.00000 -0.52979 0.00000
|
|
119 14D-1 -0.80295 0.00000 -0.52979 0.00000 0.00000
|
|
120 14D+2 -0.15412 0.00000 0.00662 0.00000 0.00000
|
|
121 14D-2 0.00000 0.15412 0.00000 0.00662 0.00000
|
|
122 15D 0 0.00000 0.00000 0.00000 0.00000 -0.96088
|
|
123 15D+1 0.00000 -0.96158 0.00000 0.10007 0.00000
|
|
124 15D-1 0.96158 0.00000 0.10007 0.00000 0.00000
|
|
125 15D+2 0.53067 0.00000 -0.29122 0.00000 0.00000
|
|
126 15D-2 0.00000 -0.53067 0.00000 -0.29122 0.00000
|
|
127 16D 0 0.00000 0.00000 0.00000 0.00000 0.60720
|
|
128 16D+1 0.00000 0.59430 0.00000 -0.08688 0.00000
|
|
129 16D-1 -0.59430 0.00000 -0.08688 0.00000 0.00000
|
|
130 16D+2 -0.41603 0.00000 0.23727 0.00000 0.00000
|
|
131 16D-2 0.00000 0.41603 0.00000 0.23727 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 0.00000 0.02581
|
|
133 17D+1 0.00000 0.04798 0.00000 -0.00593 0.00000
|
|
134 17D-1 -0.04798 0.00000 -0.00593 0.00000 0.00000
|
|
135 17D+2 -0.03636 0.00000 0.02398 0.00000 0.00000
|
|
136 17D-2 0.00000 0.03636 0.00000 0.02398 0.00000
|
|
137 18F 0 0.00000 0.00000 0.00000 0.00000 0.79469
|
|
138 18F+1 0.00000 -0.49414 0.00000 0.27504 0.00000
|
|
139 18F-1 0.49414 0.00000 0.27504 0.00000 0.00000
|
|
140 18F+2 -0.09861 0.00000 0.10752 0.00000 0.00000
|
|
141 18F-2 0.00000 0.09861 0.00000 0.10752 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.00000 -0.10513
|
|
144 19F 0 0.00000 0.00000 0.00000 0.00000 0.31044
|
|
145 19F+1 0.00000 0.08785 0.00000 -0.11450 0.00000
|
|
146 19F-1 -0.08785 0.00000 -0.11450 0.00000 0.00000
|
|
147 19F+2 -0.04862 0.00000 0.02976 0.00000 0.00000
|
|
148 19F-2 0.00000 0.04862 0.00000 0.02976 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 0.00000 0.10997
|
|
151 20F 0 0.00000 0.00000 0.00000 0.00000 -0.04136
|
|
152 20F+1 0.00000 0.00927 0.00000 -0.00380 0.00000
|
|
153 20F-1 -0.00927 0.00000 -0.00380 0.00000 0.00000
|
|
154 20F+2 -0.00851 0.00000 0.03367 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00851 0.00000 0.03367 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00000 0.03948
|
|
158 21G 0 0.00000 0.00000 0.00000 0.00000 -0.35560
|
|
159 21G+1 0.00000 0.44208 0.00000 0.08288 0.00000
|
|
160 21G-1 -0.44208 0.00000 0.08288 0.00000 0.00000
|
|
161 21G+2 0.14381 0.00000 -0.18482 0.00000 0.00000
|
|
162 21G-2 0.00000 -0.14381 0.00000 -0.18482 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00000 -0.12105
|
|
165 21G+4 -0.00212 0.00000 -0.00114 0.00000 0.00000
|
|
166 21G-4 0.00000 -0.00212 0.00000 0.00114 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 0.00000 0.03124
|
|
168 22G+1 0.00000 -0.06151 0.00000 -0.03428 0.00000
|
|
169 22G-1 0.06151 0.00000 -0.03428 0.00000 0.00000
|
|
170 22G+2 -0.01041 0.00000 0.01746 0.00000 0.00000
|
|
171 22G-2 0.00000 0.01041 0.00000 0.01746 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.00000 0.02167
|
|
174 22G+4 0.00135 0.00000 0.00412 0.00000 0.00000
|
|
175 22G-4 0.00000 0.00135 0.00000 -0.00412 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 0.00000 0.01550
|
|
177 23H+1 0.00000 0.02367 0.00000 0.05219 0.00000
|
|
178 23H-1 -0.02367 0.00000 0.05219 0.00000 0.00000
|
|
179 23H+2 -0.00605 0.00000 -0.04100 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00605 0.00000 -0.04100 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.00000 -0.07691
|
|
183 23H+4 -0.00051 0.00000 -0.01011 0.00000 0.00000
|
|
184 23H-4 0.00000 -0.00051 0.00000 0.01011 0.00000
|
|
185 23H+5 0.00000 0.00012 0.00000 -0.00447 0.00000
|
|
186 23H-5 0.00012 0.00000 0.00447 0.00000 0.00000
|
|
187 3 H 1S -0.00117 0.00000 -0.00002 0.00000 -0.02214
|
|
188 2S 0.26452 0.00000 -0.17839 0.00000 1.12322
|
|
189 3S 3.06093 0.00000 -2.33266 0.00000 -8.26212
|
|
190 4S 1.05790 0.00000 -3.56133 0.00000 -6.36322
|
|
191 5S -0.10091 0.00000 -0.17800 0.00000 -0.27074
|
|
192 6PX 0.00000 0.00878 0.00000 -0.00112 0.00000
|
|
193 6PY -0.00276 0.00000 0.01322 0.00000 0.00434
|
|
194 6PZ 0.01051 0.00000 -0.00650 0.00000 -0.01552
|
|
195 7PX 0.00000 -0.05855 0.00000 0.13254 0.00000
|
|
196 7PY 0.01268 0.00000 -0.09534 0.00000 -0.12945
|
|
197 7PZ -0.09317 0.00000 0.00806 0.00000 0.19694
|
|
198 8PX 0.00000 0.38861 0.00000 -4.13541 0.00000
|
|
199 8PY -0.56728 0.00000 1.59801 0.00000 2.93176
|
|
200 8PZ 1.59364 0.00000 0.84730 0.00000 -3.25065
|
|
201 9PX 0.00000 0.10953 0.00000 -2.75411 0.00000
|
|
202 9PY 0.29119 0.00000 1.68317 0.00000 2.86138
|
|
203 9PZ 0.43891 0.00000 0.67984 0.00000 -2.34776
|
|
204 10D 0 -0.02422 0.00000 -0.01879 0.00000 -0.00860
|
|
205 10D+1 0.00000 0.01083 0.00000 0.04206 0.00000
|
|
206 10D-1 0.01188 0.00000 0.00162 0.00000 -0.03904
|
|
207 10D+2 0.01411 0.00000 0.00410 0.00000 -0.01593
|
|
208 10D-2 0.00000 0.01244 0.00000 -0.08627 0.00000
|
|
209 11D 0 0.13172 0.00000 0.12357 0.00000 0.04552
|
|
210 11D+1 0.00000 -0.05813 0.00000 -0.32949 0.00000
|
|
211 11D-1 -0.12744 0.00000 -0.06091 0.00000 0.41097
|
|
212 11D+2 -0.10395 0.00000 -0.01051 0.00000 0.17952
|
|
213 11D-2 0.00000 -0.04786 0.00000 0.72279 0.00000
|
|
214 12D 0 0.33656 0.00000 0.87828 0.00000 -0.31452
|
|
215 12D+1 0.00000 -0.21298 0.00000 -1.15587 0.00000
|
|
216 12D-1 -0.76893 0.00000 -0.79017 0.00000 1.99641
|
|
217 12D+2 0.44900 0.00000 0.82634 0.00000 0.44972
|
|
218 12D-2 0.00000 -0.23516 0.00000 3.08416 0.00000
|
|
219 13F 0 0.00650 0.00000 0.02116 0.00000 0.01702
|
|
220 13F+1 0.00000 -0.03151 0.00000 0.00747 0.00000
|
|
221 13F-1 0.03938 0.00000 -0.00571 0.00000 0.01370
|
|
222 13F+2 -0.03507 0.00000 -0.00296 0.00000 0.00440
|
|
223 13F-2 0.00000 -0.02805 0.00000 -0.02093 0.00000
|
|
224 13F+3 0.00000 0.04118 0.00000 -0.00840 0.00000
|
|
225 13F-3 -0.02375 0.00000 0.00220 0.00000 -0.01792
|
|
226 14F 0 -0.13188 0.00000 -0.29459 0.00000 0.21108
|
|
227 14F+1 0.00000 0.24847 0.00000 0.06334 0.00000
|
|
228 14F-1 -0.54102 0.00000 -0.23367 0.00000 0.17083
|
|
229 14F+2 0.10841 0.00000 -0.15552 0.00000 0.49100
|
|
230 14F-2 0.00000 0.20740 0.00000 0.78176 0.00000
|
|
231 14F+3 0.00000 -0.35180 0.00000 1.05770 0.00000
|
|
232 14F-3 0.15129 0.00000 -0.21981 0.00000 0.04027
|
|
233 15G 0 -0.01000 0.00000 -0.01448 0.00000 0.01588
|
|
234 15G+1 0.00000 0.00097 0.00000 0.01125 0.00000
|
|
235 15G-1 -0.00023 0.00000 0.00353 0.00000 -0.01371
|
|
236 15G+2 -0.01625 0.00000 -0.02097 0.00000 0.01915
|
|
237 15G-2 0.00000 -0.00140 0.00000 -0.00636 0.00000
|
|
238 15G+3 0.00000 -0.00216 0.00000 0.03980 0.00000
|
|
239 15G-3 0.00650 0.00000 0.00742 0.00000 -0.02406
|
|
240 15G+4 -0.00280 0.00000 -0.01708 0.00000 -0.00193
|
|
241 15G-4 0.00000 0.00007 0.00000 -0.05585 0.00000
|
|
242 4 H 1S 0.00058 0.00101 0.00001 -0.00002 -0.02214
|
|
243 2S -0.13226 -0.22908 0.08919 -0.15449 1.12322
|
|
244 3S -1.53047 -2.65085 1.16633 -2.02014 -8.26212
|
|
245 4S -0.52895 -0.91617 1.78066 -3.08420 -6.36322
|
|
246 5S 0.05046 0.08739 0.08900 -0.15416 -0.27074
|
|
247 6PX -0.00261 0.00426 -0.00621 0.00963 0.00375
|
|
248 6PY -0.00727 0.00261 0.00246 -0.00621 -0.00217
|
|
249 6PZ -0.00525 -0.00910 0.00325 -0.00563 -0.01552
|
|
250 7PX 0.01986 -0.02415 0.09867 -0.03837 -0.11210
|
|
251 7PY 0.04709 -0.01986 0.07557 0.09867 0.06472
|
|
252 7PZ 0.04658 0.08069 -0.00403 0.00698 0.19694
|
|
253 8PX 0.07737 0.52261 -2.48264 0.16466 2.53898
|
|
254 8PY -0.43328 -0.07737 -2.70205 -2.48264 -1.46588
|
|
255 8PZ -0.79682 -1.38013 -0.42365 0.73379 -3.25065
|
|
256 9PX -0.17352 -0.19101 -1.92140 0.57385 2.47802
|
|
257 9PY -0.00935 0.17352 -1.64479 -1.92140 -1.43069
|
|
258 9PZ -0.21945 -0.38010 -0.33992 0.58876 -2.34776
|
|
259 10D 0 0.01211 0.02098 0.00940 -0.01627 -0.00860
|
|
260 10D+1 -0.00983 -0.00620 0.01751 0.01173 -0.03381
|
|
261 10D-1 -0.00515 0.00983 0.03195 0.01751 0.01952
|
|
262 10D+2 -0.00580 0.01150 -0.06368 -0.03913 0.00796
|
|
263 10D-2 -0.01150 -0.00747 -0.03913 -0.01849 -0.01379
|
|
264 11D 0 -0.06586 -0.11408 -0.06178 0.10701 0.04552
|
|
265 11D+1 0.08035 0.08104 -0.11630 -0.12806 0.35591
|
|
266 11D-1 0.01174 -0.08035 -0.26235 -0.11630 -0.20548
|
|
267 11D+2 0.00991 -0.06574 0.53946 0.31753 -0.08976
|
|
268 11D-2 0.06574 0.06600 0.31753 0.17282 0.15547
|
|
269 12D 0 -0.16828 -0.29147 -0.43914 0.76062 -0.31452
|
|
270 12D+1 0.42518 0.52345 -0.15835 -0.88160 1.72894
|
|
271 12D-1 -0.03250 -0.42518 -1.06445 -0.15835 -0.99820
|
|
272 12D+2 0.28862 0.09260 2.51971 0.97767 -0.22486
|
|
273 12D-2 -0.09260 -0.39554 0.97767 1.39080 0.38947
|
|
274 13F 0 -0.00325 -0.00563 -0.01058 0.01833 0.01702
|
|
275 13F+1 -0.00341 -0.03741 0.00571 -0.00242 0.01187
|
|
276 13F-1 0.03348 0.00341 0.00417 0.00571 -0.00685
|
|
277 13F+2 0.01227 -0.02733 -0.01644 -0.00778 -0.00220
|
|
278 13F-2 0.02733 0.01929 -0.00778 -0.00745 0.00381
|
|
279 13F+3 0.03566 -0.02059 0.00728 0.00420 0.00000
|
|
280 13F-3 0.01188 0.02057 -0.00110 0.00191 -0.01792
|
|
281 14F 0 0.06594 0.11421 0.14729 -0.25512 0.21108
|
|
282 14F+1 0.12668 0.46788 0.12861 -0.15941 0.14794
|
|
283 14F-1 -0.32160 -0.12668 -0.01091 0.12861 -0.08542
|
|
284 14F+2 -0.12845 0.13675 0.54744 0.40585 -0.24550
|
|
285 14F-2 -0.13675 -0.02946 0.40585 0.07880 0.42522
|
|
286 14F+3 -0.30467 0.17590 -0.91599 -0.52885 0.00000
|
|
287 14F-3 -0.07564 -0.13102 0.10990 -0.19036 0.04027
|
|
288 15G 0 0.00500 0.00866 0.00724 -0.01254 0.01588
|
|
289 15G+1 -0.00032 0.00041 0.00335 0.00546 -0.01187
|
|
290 15G-1 -0.00078 0.00032 0.00932 0.00335 0.00685
|
|
291 15G+2 -0.00301 -0.00764 -0.01002 0.00633 -0.00957
|
|
292 15G-2 0.00764 0.01183 0.00633 -0.01732 0.01658
|
|
293 15G+3 -0.00187 0.00108 -0.03447 -0.01990 0.00000
|
|
294 15G-3 -0.00325 -0.00563 -0.00371 0.00643 -0.02406
|
|
295 15G+4 -0.00065 -0.00124 0.03762 0.03158 0.00097
|
|
296 15G-4 -0.00124 -0.00209 -0.03158 -0.00115 0.00168
|
|
297 5 H 1S 0.00058 -0.00101 0.00001 0.00002 -0.02214
|
|
298 2S -0.13226 0.22908 0.08919 0.15449 1.12322
|
|
299 3S -1.53047 2.65085 1.16633 2.02014 -8.26212
|
|
300 4S -0.52895 0.91617 1.78066 3.08420 -6.36322
|
|
301 5S 0.05046 -0.08739 0.08900 0.15416 -0.27074
|
|
302 6PX 0.00261 0.00426 0.00621 0.00963 -0.00375
|
|
303 6PY -0.00727 -0.00261 0.00246 0.00621 -0.00217
|
|
304 6PZ -0.00525 0.00910 0.00325 0.00563 -0.01552
|
|
305 7PX -0.01986 -0.02415 -0.09867 -0.03837 0.11210
|
|
306 7PY 0.04709 0.01986 0.07557 -0.09867 0.06472
|
|
307 7PZ 0.04658 -0.08069 -0.00403 -0.00698 0.19694
|
|
308 8PX -0.07737 0.52261 2.48264 0.16466 -2.53898
|
|
309 8PY -0.43328 0.07737 -2.70205 2.48264 -1.46588
|
|
310 8PZ -0.79682 1.38013 -0.42365 -0.73379 -3.25065
|
|
311 9PX 0.17352 -0.19101 1.92140 0.57385 -2.47802
|
|
312 9PY -0.00935 -0.17352 -1.64479 1.92140 -1.43069
|
|
313 9PZ -0.21945 0.38010 -0.33992 -0.58876 -2.34776
|
|
314 10D 0 0.01211 -0.02098 0.00940 0.01627 -0.00860
|
|
315 10D+1 0.00983 -0.00620 -0.01751 0.01173 0.03381
|
|
316 10D-1 -0.00515 -0.00983 0.03195 -0.01751 0.01952
|
|
317 10D+2 -0.00580 -0.01150 -0.06368 0.03913 0.00796
|
|
318 10D-2 0.01150 -0.00747 0.03913 -0.01849 0.01379
|
|
319 11D 0 -0.06586 0.11408 -0.06178 -0.10701 0.04552
|
|
320 11D+1 -0.08035 0.08104 0.11630 -0.12806 -0.35591
|
|
321 11D-1 0.01174 0.08035 -0.26235 0.11630 -0.20548
|
|
322 11D+2 0.00991 0.06574 0.53946 -0.31753 -0.08976
|
|
323 11D-2 -0.06574 0.06600 -0.31753 0.17282 -0.15547
|
|
324 12D 0 -0.16828 0.29147 -0.43914 -0.76062 -0.31452
|
|
325 12D+1 -0.42518 0.52345 0.15835 -0.88160 -1.72894
|
|
326 12D-1 -0.03250 0.42518 -1.06445 0.15835 -0.99820
|
|
327 12D+2 0.28862 -0.09260 2.51971 -0.97767 -0.22486
|
|
328 12D-2 0.09260 -0.39554 -0.97767 1.39080 -0.38947
|
|
329 13F 0 -0.00325 0.00563 -0.01058 -0.01833 0.01702
|
|
330 13F+1 0.00341 -0.03741 -0.00571 -0.00242 -0.01187
|
|
331 13F-1 0.03348 -0.00341 0.00417 -0.00571 -0.00685
|
|
332 13F+2 0.01227 0.02733 -0.01644 0.00778 -0.00220
|
|
333 13F-2 -0.02733 0.01929 0.00778 -0.00745 -0.00381
|
|
334 13F+3 -0.03566 -0.02059 -0.00728 0.00420 0.00000
|
|
335 13F-3 0.01188 -0.02057 -0.00110 -0.00191 -0.01792
|
|
336 14F 0 0.06594 -0.11421 0.14729 0.25512 0.21108
|
|
337 14F+1 -0.12668 0.46788 -0.12861 -0.15941 -0.14794
|
|
338 14F-1 -0.32160 0.12668 -0.01091 -0.12861 -0.08542
|
|
339 14F+2 -0.12845 -0.13675 0.54744 -0.40585 -0.24550
|
|
340 14F-2 0.13675 -0.02946 -0.40585 0.07880 -0.42522
|
|
341 14F+3 0.30467 0.17590 0.91599 -0.52885 0.00000
|
|
342 14F-3 -0.07564 0.13102 0.10990 0.19036 0.04027
|
|
343 15G 0 0.00500 -0.00866 0.00724 0.01254 0.01588
|
|
344 15G+1 0.00032 0.00041 -0.00335 0.00546 0.01187
|
|
345 15G-1 -0.00078 -0.00032 0.00932 -0.00335 0.00685
|
|
346 15G+2 -0.00301 0.00764 -0.01002 -0.00633 -0.00957
|
|
347 15G-2 -0.00764 0.01183 -0.00633 -0.01732 -0.01658
|
|
348 15G+3 0.00187 0.00108 0.03447 -0.01990 0.00000
|
|
349 15G-3 -0.00325 0.00563 -0.00371 -0.00643 -0.02406
|
|
350 15G+4 -0.00065 0.00124 0.03762 -0.03158 0.00097
|
|
351 15G-4 0.00124 -0.00209 0.03158 -0.00115 -0.00168
|
|
146 147 148 149 150
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 4.47298 4.47298 4.53593 4.60259 4.60259
|
|
1 1 C 1S 0.00000 0.00000 0.00087 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.08831 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.57123 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -3.06617 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 7.05105 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 4.44598 0.00000 0.00000
|
|
7 7PX 0.00000 -0.00771 0.00000 0.05375 0.00000
|
|
8 7PY -0.00771 0.00000 0.00000 0.00000 0.05375
|
|
9 7PZ 0.00000 0.00000 -0.03871 0.00000 0.00000
|
|
10 8PX 0.00000 -0.36649 0.00000 0.08830 0.00000
|
|
11 8PY -0.36649 0.00000 0.00000 0.00000 0.08830
|
|
12 8PZ 0.00000 0.00000 0.51898 0.00000 0.00000
|
|
13 9PX 0.00000 0.89233 0.00000 8.11304 0.00000
|
|
14 9PY 0.89233 0.00000 0.00000 0.00000 8.11304
|
|
15 9PZ 0.00000 0.00000 -3.52832 0.00000 0.00000
|
|
16 10PX 0.00000 -0.42562 0.00000 -1.70973 0.00000
|
|
17 10PY -0.42562 0.00000 0.00000 0.00000 -1.70973
|
|
18 10PZ 0.00000 0.00000 1.14537 0.00000 0.00000
|
|
19 11PX 0.00000 0.00873 0.00000 1.01298 0.00000
|
|
20 11PY 0.00873 0.00000 0.00000 0.00000 1.01298
|
|
21 11PZ 0.00000 0.00000 0.19977 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.03193 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00463 0.00000 0.01039 0.00000
|
|
24 12D-1 0.00463 0.00000 0.00000 0.00000 0.01039
|
|
25 12D+2 -0.02117 0.00000 0.00000 0.00000 0.04565
|
|
26 12D-2 0.00000 -0.02117 0.00000 0.04565 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.69567 0.00000 0.00000
|
|
28 13D+1 0.00000 0.04574 0.00000 0.16886 0.00000
|
|
29 13D-1 0.04574 0.00000 0.00000 0.00000 0.16886
|
|
30 13D+2 0.08639 0.00000 0.00000 0.00000 -0.70796
|
|
31 13D-2 0.00000 0.08639 0.00000 -0.70796 0.00000
|
|
32 14D 0 0.00000 0.00000 5.81539 0.00000 0.00000
|
|
33 14D+1 0.00000 -1.20015 0.00000 -5.66441 0.00000
|
|
34 14D-1 -1.20015 0.00000 0.00000 0.00000 -5.66441
|
|
35 14D+2 2.82782 0.00000 0.00000 0.00000 1.73714
|
|
36 14D-2 0.00000 2.82782 0.00000 1.73714 0.00000
|
|
37 15D 0 0.00000 0.00000 0.94749 0.00000 0.00000
|
|
38 15D+1 0.00000 0.82115 0.00000 -3.44671 0.00000
|
|
39 15D-1 0.82115 0.00000 0.00000 0.00000 -3.44671
|
|
40 15D+2 1.14102 0.00000 0.00000 0.00000 2.32758
|
|
41 15D-2 0.00000 1.14102 0.00000 2.32758 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.13658 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.02172 0.00000 -0.06895 0.00000
|
|
44 16F-1 -0.02172 0.00000 0.00000 0.00000 -0.06895
|
|
45 16F+2 0.01841 0.00000 0.00000 0.00000 -0.03689
|
|
46 16F-2 0.00000 0.01841 0.00000 -0.03689 0.00000
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306 7PY 0.13729 -0.01863 -0.00166 -0.10710 -0.11419
|
|
307 7PZ 0.07298 0.12641 -0.05263 0.00734 0.00424
|
|
308 8PX 0.66110 -0.83567 -0.27383 2.35775 2.23031
|
|
309 8PY -1.59904 0.66110 -0.15809 2.23031 -0.21760
|
|
310 8PZ -0.43594 -0.75506 2.02261 -0.61174 -0.35319
|
|
311 9PX 0.06754 -1.00064 -0.66174 2.01450 2.42198
|
|
312 9PY -1.07863 0.06754 -0.38206 2.42198 -0.78216
|
|
313 9PZ 0.06266 0.10853 1.02137 -1.07043 -0.61801
|
|
314 10D 0 0.00492 0.00852 -0.01257 0.01569 0.00906
|
|
315 10D+1 0.02541 0.01555 -0.03534 0.00757 0.00410
|
|
316 10D-1 -0.01378 0.02541 -0.02040 0.00410 0.00284
|
|
317 10D+2 -0.01787 0.00310 0.00056 0.01178 -0.04888
|
|
318 10D-2 0.00310 -0.01429 0.00097 -0.03528 0.01178
|
|
319 11D 0 -0.05782 -0.10014 0.13657 -0.09908 -0.05721
|
|
320 11D+1 -0.15395 -0.13515 0.31037 -0.12368 -0.05071
|
|
321 11D-1 0.04262 -0.15395 0.17919 -0.05071 -0.06513
|
|
322 11D+2 0.18700 -0.03076 -0.01101 -0.11100 0.33867
|
|
323 11D-2 -0.03076 0.15148 -0.01907 0.21050 -0.11100
|
|
324 12D 0 0.07266 0.12585 0.60298 -1.49774 -0.86472
|
|
325 12D+1 0.15455 -0.43616 1.35783 -0.47950 0.07449
|
|
326 12D-1 -0.61462 0.15455 0.78394 0.07449 -0.56551
|
|
327 12D+2 0.89958 -0.62315 -0.35353 0.26334 1.55210
|
|
328 12D-2 -0.62315 0.18003 -0.61233 1.85618 0.26334
|
|
329 13F 0 -0.00942 -0.01631 0.00160 -0.01693 -0.00977
|
|
330 13F+1 0.02659 -0.02094 0.02637 0.00564 0.01044
|
|
331 13F-1 -0.05164 0.02659 0.01522 0.01044 -0.00642
|
|
332 13F+2 -0.01244 -0.00507 -0.01649 0.01157 -0.02510
|
|
333 13F-2 -0.00507 -0.01830 -0.02856 -0.01174 0.01157
|
|
334 13F+3 0.01416 -0.00817 0.00000 0.00173 -0.00299
|
|
335 13F-3 -0.00377 -0.00653 0.01415 -0.01716 -0.00991
|
|
336 14F 0 0.15611 0.27039 -0.27019 0.26475 0.15286
|
|
337 14F+1 -0.28294 0.08512 0.14331 -0.42907 -0.32278
|
|
338 14F-1 0.41183 -0.28294 0.08274 -0.32278 -0.05635
|
|
339 14F+2 0.25662 -0.14949 0.34074 -0.29682 0.37492
|
|
340 14F-2 -0.14949 0.08400 0.59018 0.03217 -0.29682
|
|
341 14F+3 0.18506 -0.10684 0.00000 -0.19722 0.34160
|
|
342 14F-3 0.08900 0.15416 -0.30934 0.51125 0.29517
|
|
343 15G 0 0.00127 0.00221 -0.01975 0.01872 0.01081
|
|
344 15G+1 0.00253 0.01047 -0.01223 -0.00013 -0.00270
|
|
345 15G-1 0.00755 0.00253 -0.00706 -0.00270 0.00299
|
|
346 15G+2 -0.00005 -0.00137 0.01286 -0.01527 -0.00694
|
|
347 15G-2 -0.00137 -0.00164 0.02227 -0.02457 -0.01527
|
|
348 15G+3 0.01556 -0.00898 0.00000 -0.00949 0.01644
|
|
349 15G-3 -0.00085 -0.00147 0.01638 -0.00527 -0.00304
|
|
350 15G+4 0.00842 -0.00945 0.00718 -0.02118 0.00696
|
|
351 15G-4 0.00945 0.00249 -0.01243 0.01749 0.02118
|
|
151 152 153 154 155
|
|
(A1)--V (E)--V (E)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 4.65708 4.70727 4.70727 4.74601 4.76775
|
|
1 1 C 1S -0.05808 0.00000 0.00000 -0.01653 0.00000
|
|
2 2S -0.10103 0.00000 0.00000 0.03927 0.00000
|
|
3 3S -1.62107 0.00000 0.00000 0.07121 0.00000
|
|
4 4S 3.40955 0.00000 0.00000 -2.06891 0.00000
|
|
5 5S 25.10464 0.00000 0.00000 6.64489 0.00000
|
|
6 6S 4.89711 0.00000 0.00000 -1.11958 0.00000
|
|
7 7PX 0.00000 0.00000 0.02435 0.00000 0.00000
|
|
8 7PY 0.00000 0.02435 0.00000 0.00000 0.00000
|
|
9 7PZ 0.01005 0.00000 0.00000 0.09017 0.00000
|
|
10 8PX 0.00000 0.00000 -0.48663 0.00000 0.00000
|
|
11 8PY 0.00000 -0.48663 0.00000 0.00000 0.00000
|
|
12 8PZ 1.34207 0.00000 0.00000 0.22954 0.00000
|
|
13 9PX 0.00000 0.00000 5.29386 0.00000 0.00000
|
|
14 9PY 0.00000 5.29386 0.00000 0.00000 0.00000
|
|
15 9PZ -13.74189 0.00000 0.00000 1.32693 0.00000
|
|
16 10PX 0.00000 0.00000 3.13097 0.00000 0.00000
|
|
17 10PY 0.00000 3.13097 0.00000 0.00000 0.00000
|
|
18 10PZ -4.15705 0.00000 0.00000 -3.86143 0.00000
|
|
19 11PX 0.00000 0.00000 0.81315 0.00000 0.00000
|
|
20 11PY 0.00000 0.81315 0.00000 0.00000 0.00000
|
|
21 11PZ -0.40024 0.00000 0.00000 0.39246 0.00000
|
|
22 12D 0 0.03136 0.00000 0.00000 -0.02631 0.00000
|
|
23 12D+1 0.00000 0.00000 0.02138 0.00000 0.00000
|
|
24 12D-1 0.00000 0.02138 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.01613 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.01613 0.00000 0.00000
|
|
27 13D 0 -0.63879 0.00000 0.00000 0.57957 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.50299 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.50299 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.48197 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.48197 0.00000 0.00000
|
|
32 14D 0 0.80662 0.00000 0.00000 -0.62554 0.00000
|
|
33 14D+1 0.00000 0.00000 2.44674 0.00000 0.00000
|
|
34 14D-1 0.00000 2.44674 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 2.52087 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 2.52087 0.00000 0.00000
|
|
37 15D 0 0.14846 0.00000 0.00000 -1.11771 0.00000
|
|
38 15D+1 0.00000 0.00000 -0.08100 0.00000 0.00000
|
|
39 15D-1 0.00000 -0.08100 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.74757 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.74757 0.00000 0.00000
|
|
42 16F 0 -0.06724 0.00000 0.00000 -0.06992 0.00000
|
|
43 16F+1 0.00000 0.00000 0.12470 0.00000 0.00000
|
|
44 16F-1 0.00000 0.12470 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.12762 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.12762 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.21632
|
|
48 16F-3 -0.07819 0.00000 0.00000 0.04227 0.00000
|
|
49 17F 0 1.56853 0.00000 0.00000 0.62386 0.00000
|
|
50 17F+1 0.00000 0.00000 -1.52951 0.00000 0.00000
|
|
51 17F-1 0.00000 -1.52951 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 -1.46959 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 -1.46959 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 2.72062
|
|
55 17F-3 -0.43345 0.00000 0.00000 -0.38951 0.00000
|
|
56 18F 0 1.89784 0.00000 0.00000 -0.38570 0.00000
|
|
57 18F+1 0.00000 0.00000 -0.45168 0.00000 0.00000
|
|
58 18F-1 0.00000 -0.45168 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 -1.31448 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 -1.31448 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 2.18038
|
|
62 18F-3 -1.02201 0.00000 0.00000 -0.93173 0.00000
|
|
63 19G 0 0.01255 0.00000 0.00000 0.12799 0.00000
|
|
64 19G+1 0.00000 0.00000 0.02055 0.00000 0.00000
|
|
65 19G-1 0.00000 0.02055 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.03844 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.03844 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 -0.01512
|
|
69 19G-3 0.10477 0.00000 0.00000 -0.02419 0.00000
|
|
70 19G+4 0.00000 0.07555 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 -0.07555 0.00000 0.00000
|
|
72 20G 0 -1.55841 0.00000 0.00000 -1.09776 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.37600 0.00000 0.00000
|
|
74 20G-1 0.00000 -0.37600 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.30684 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.30684 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 -1.07266
|
|
78 20G-3 0.76988 0.00000 0.00000 0.47899 0.00000
|
|
79 20G+4 0.00000 0.06769 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 -0.06769 0.00000 0.00000
|
|
81 21H 0 0.00498 0.00000 0.00000 -0.00296 0.00000
|
|
82 21H+1 0.00000 0.00000 0.06252 0.00000 0.00000
|
|
83 21H-1 0.00000 0.06252 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.04084 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.04084 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 -0.02376
|
|
87 21H-3 -0.18556 0.00000 0.00000 0.01021 0.00000
|
|
88 21H+4 0.00000 0.04662 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.04662 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.10829 0.00000 0.00000
|
|
91 21H-5 0.00000 -0.10829 0.00000 0.00000 0.00000
|
|
92 2 Cl 1S 0.00025 0.00000 0.00000 0.03115 0.00000
|
|
93 2S -0.00497 0.00000 0.00000 -0.03010 0.00000
|
|
94 3S -0.00502 0.00000 0.00000 0.26085 0.00000
|
|
95 4S 0.00077 0.00000 0.00000 0.11959 0.00000
|
|
96 5S -0.29665 0.00000 0.00000 0.34358 0.00000
|
|
97 6S 0.02774 0.00000 0.00000 1.78379 0.00000
|
|
98 7S -0.14243 0.00000 0.00000 -0.91615 0.00000
|
|
99 8PX 0.00000 0.00000 -0.00233 0.00000 0.00000
|
|
100 8PY 0.00000 -0.00233 0.00000 0.00000 0.00000
|
|
101 8PZ 0.00465 0.00000 0.00000 -0.00410 0.00000
|
|
102 9PX 0.00000 0.00000 0.01155 0.00000 0.00000
|
|
103 9PY 0.00000 0.01155 0.00000 0.00000 0.00000
|
|
104 9PZ -0.00406 0.00000 0.00000 0.09034 0.00000
|
|
105 10PX 0.00000 0.00000 0.05514 0.00000 0.00000
|
|
106 10PY 0.00000 0.05514 0.00000 0.00000 0.00000
|
|
107 10PZ 0.06402 0.00000 0.00000 0.75383 0.00000
|
|
108 11PX 0.00000 0.00000 -0.07451 0.00000 0.00000
|
|
109 11PY 0.00000 -0.07451 0.00000 0.00000 0.00000
|
|
110 11PZ 0.06878 0.00000 0.00000 -2.36258 0.00000
|
|
111 12PX 0.00000 0.00000 -0.02047 0.00000 0.00000
|
|
112 12PY 0.00000 -0.02047 0.00000 0.00000 0.00000
|
|
113 12PZ -0.18320 0.00000 0.00000 1.58368 0.00000
|
|
114 13PX 0.00000 0.00000 -0.12137 0.00000 0.00000
|
|
115 13PY 0.00000 -0.12137 0.00000 0.00000 0.00000
|
|
116 13PZ 0.10569 0.00000 0.00000 0.00288 0.00000
|
|
117 14D 0 0.14948 0.00000 0.00000 -1.37684 0.00000
|
|
118 14D+1 0.00000 0.00000 0.09914 0.00000 0.00000
|
|
119 14D-1 0.00000 0.09914 0.00000 0.00000 0.00000
|
|
120 14D+2 0.00000 -0.28371 0.00000 0.00000 0.00000
|
|
121 14D-2 0.00000 0.00000 -0.28371 0.00000 0.00000
|
|
122 15D 0 0.44506 0.00000 0.00000 0.42522 0.00000
|
|
123 15D+1 0.00000 0.00000 -0.09207 0.00000 0.00000
|
|
124 15D-1 0.00000 -0.09207 0.00000 0.00000 0.00000
|
|
125 15D+2 0.00000 0.34403 0.00000 0.00000 0.00000
|
|
126 15D-2 0.00000 0.00000 0.34403 0.00000 0.00000
|
|
127 16D 0 -0.22354 0.00000 0.00000 0.21042 0.00000
|
|
128 16D+1 0.00000 0.00000 0.06400 0.00000 0.00000
|
|
129 16D-1 0.00000 0.06400 0.00000 0.00000 0.00000
|
|
130 16D+2 0.00000 -0.19718 0.00000 0.00000 0.00000
|
|
131 16D-2 0.00000 0.00000 -0.19718 0.00000 0.00000
|
|
132 17D 0 -0.00227 0.00000 0.00000 0.08740 0.00000
|
|
133 17D+1 0.00000 0.00000 0.00437 0.00000 0.00000
|
|
134 17D-1 0.00000 0.00437 0.00000 0.00000 0.00000
|
|
135 17D+2 0.00000 -0.01823 0.00000 0.00000 0.00000
|
|
136 17D-2 0.00000 0.00000 -0.01823 0.00000 0.00000
|
|
137 18F 0 -0.26510 0.00000 0.00000 1.15735 0.00000
|
|
138 18F+1 0.00000 0.00000 -0.11494 0.00000 0.00000
|
|
139 18F-1 0.00000 -0.11494 0.00000 0.00000 0.00000
|
|
140 18F+2 0.00000 0.15631 0.00000 0.00000 0.00000
|
|
141 18F-2 0.00000 0.00000 0.15631 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.03560
|
|
143 18F-3 0.14245 0.00000 0.00000 0.02091 0.00000
|
|
144 19F 0 -0.29568 0.00000 0.00000 -0.54209 0.00000
|
|
145 19F+1 0.00000 0.00000 0.10399 0.00000 0.00000
|
|
146 19F-1 0.00000 0.10399 0.00000 0.00000 0.00000
|
|
147 19F+2 0.00000 -0.10465 0.00000 0.00000 0.00000
|
|
148 19F-2 0.00000 0.00000 -0.10465 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 -0.03159
|
|
150 19F-3 -0.06758 0.00000 0.00000 -0.00516 0.00000
|
|
151 20F 0 -0.01234 0.00000 0.00000 0.18057 0.00000
|
|
152 20F+1 0.00000 0.00000 0.00979 0.00000 0.00000
|
|
153 20F-1 0.00000 0.00979 0.00000 0.00000 0.00000
|
|
154 20F+2 0.00000 -0.02277 0.00000 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00000 -0.02277 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 -0.00935
|
|
157 20F-3 0.02044 0.00000 0.00000 -0.00908 0.00000
|
|
158 21G 0 0.42260 0.00000 0.00000 -0.40180 0.00000
|
|
159 21G+1 0.00000 0.00000 -0.03246 0.00000 0.00000
|
|
160 21G-1 0.00000 -0.03246 0.00000 0.00000 0.00000
|
|
161 21G+2 0.00000 -0.00845 0.00000 0.00000 0.00000
|
|
162 21G-2 0.00000 0.00000 -0.00845 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 -0.02899
|
|
164 21G-3 -0.14436 0.00000 0.00000 0.00598 0.00000
|
|
165 21G+4 0.00000 0.03389 0.00000 0.00000 0.00000
|
|
166 21G-4 0.00000 0.00000 -0.03389 0.00000 0.00000
|
|
167 22G 0 -0.02563 0.00000 0.00000 0.04339 0.00000
|
|
168 22G+1 0.00000 0.00000 0.05255 0.00000 0.00000
|
|
169 22G-1 0.00000 0.05255 0.00000 0.00000 0.00000
|
|
170 22G+2 0.00000 -0.00569 0.00000 0.00000 0.00000
|
|
171 22G-2 0.00000 0.00000 -0.00569 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 -0.00365
|
|
173 22G-3 -0.00750 0.00000 0.00000 -0.00596 0.00000
|
|
174 22G+4 0.00000 0.00299 0.00000 0.00000 0.00000
|
|
175 22G-4 0.00000 0.00000 -0.00299 0.00000 0.00000
|
|
176 23H 0 0.03807 0.00000 0.00000 -0.08342 0.00000
|
|
177 23H+1 0.00000 0.00000 -0.07433 0.00000 0.00000
|
|
178 23H-1 0.00000 -0.07433 0.00000 0.00000 0.00000
|
|
179 23H+2 0.00000 0.02147 0.00000 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00000 0.02147 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 -0.03244
|
|
182 23H-3 -0.04756 0.00000 0.00000 0.02927 0.00000
|
|
183 23H+4 0.00000 0.02230 0.00000 0.00000 0.00000
|
|
184 23H-4 0.00000 0.00000 -0.02230 0.00000 0.00000
|
|
185 23H+5 0.00000 0.00000 -0.00468 0.00000 0.00000
|
|
186 23H-5 0.00000 0.00468 0.00000 0.00000 0.00000
|
|
187 3 H 1S -0.02603 -0.04246 0.00000 0.01943 0.00000
|
|
188 2S 0.92574 1.16119 0.00000 -0.37082 0.00000
|
|
189 3S -8.51793 -0.41221 0.00000 -1.56412 0.00000
|
|
190 4S -4.76990 -3.70215 0.00000 -0.53620 0.00000
|
|
191 5S -0.25392 -0.39922 0.00000 0.24214 0.00000
|
|
192 6PX 0.00000 0.00000 -0.00291 0.00000 0.02331
|
|
193 6PY 0.02914 0.04272 0.00000 -0.00737 0.00000
|
|
194 6PZ -0.00011 -0.02241 0.00000 0.02796 0.00000
|
|
195 7PX 0.00000 0.00000 0.04748 0.00000 -0.21736
|
|
196 7PY -0.34908 -0.33096 0.00000 0.04351 0.00000
|
|
197 7PZ -0.02153 0.22478 0.00000 -0.19882 0.00000
|
|
198 8PX 0.00000 0.00000 -1.59124 0.00000 2.48893
|
|
199 8PY 4.75803 -0.07795 0.00000 0.46445 0.00000
|
|
200 8PZ 1.03442 -2.17805 0.00000 0.35952 0.00000
|
|
201 9PX 0.00000 0.00000 -2.04729 0.00000 1.71441
|
|
202 9PY 3.14802 1.50539 0.00000 -0.07701 0.00000
|
|
203 9PZ 0.69384 -2.01612 0.00000 0.13714 0.00000
|
|
204 10D 0 -0.02910 0.00097 0.00000 -0.01794 0.00000
|
|
205 10D+1 0.00000 0.00000 0.03240 0.00000 -0.00079
|
|
206 10D-1 0.00785 0.01847 0.00000 -0.03491 0.00000
|
|
207 10D+2 -0.04368 0.00846 0.00000 0.00819 0.00000
|
|
208 10D-2 0.00000 0.00000 0.00774 0.00000 -0.04255
|
|
209 11D 0 0.23991 -0.09749 0.00000 0.18758 0.00000
|
|
210 11D+1 0.00000 0.00000 -0.18560 0.00000 -0.00220
|
|
211 11D-1 -0.09784 -0.21523 0.00000 0.23117 0.00000
|
|
212 11D+2 0.34193 -0.21860 0.00000 0.07553 0.00000
|
|
213 11D-2 0.00000 0.00000 -0.07153 0.00000 0.23338
|
|
214 12D 0 1.63658 -0.78176 0.00000 -0.29360 0.00000
|
|
215 12D+1 0.00000 0.00000 -0.49599 0.00000 0.74589
|
|
216 12D-1 -0.92694 2.28845 0.00000 -0.36114 0.00000
|
|
217 12D+2 1.89022 -0.10548 0.00000 -0.13415 0.00000
|
|
218 12D-2 0.00000 0.00000 1.92164 0.00000 -2.34638
|
|
219 13F 0 0.03605 -0.00971 0.00000 0.01284 0.00000
|
|
220 13F+1 0.00000 0.00000 -0.00847 0.00000 -0.00359
|
|
221 13F-1 0.04058 -0.01984 0.00000 -0.02843 0.00000
|
|
222 13F+2 -0.03029 0.00639 0.00000 -0.03182 0.00000
|
|
223 13F-2 0.00000 0.00000 -0.01802 0.00000 0.01475
|
|
224 13F+3 0.00000 0.00000 -0.03114 0.00000 0.00358
|
|
225 13F-3 -0.00560 -0.04077 0.00000 -0.01115 0.00000
|
|
226 14F 0 -0.33228 0.30988 0.00000 -0.12618 0.00000
|
|
227 14F+1 0.00000 0.00000 0.08573 0.00000 -0.06888
|
|
228 14F-1 -0.98770 0.61226 0.00000 0.21395 0.00000
|
|
229 14F+2 0.16496 0.31373 0.00000 0.25047 0.00000
|
|
230 14F-2 0.00000 0.00000 0.40478 0.00000 -0.42861
|
|
231 14F+3 0.00000 0.00000 0.65309 0.00000 -0.61479
|
|
232 14F-3 -0.50421 0.54916 0.00000 0.04798 0.00000
|
|
233 15G 0 -0.02438 0.02960 0.00000 0.00271 0.00000
|
|
234 15G+1 0.00000 0.00000 0.00386 0.00000 -0.01156
|
|
235 15G-1 -0.00975 -0.02174 0.00000 0.00410 0.00000
|
|
236 15G+2 -0.03350 0.03466 0.00000 0.00740 0.00000
|
|
237 15G-2 0.00000 0.00000 0.00004 0.00000 0.00549
|
|
238 15G+3 0.00000 0.00000 0.02933 0.00000 -0.03249
|
|
239 15G-3 -0.00284 -0.02319 0.00000 0.00331 0.00000
|
|
240 15G+4 -0.03141 0.01542 0.00000 0.00523 0.00000
|
|
241 15G-4 0.00000 0.00000 -0.03131 0.00000 0.04407
|
|
242 4 H 1S -0.02603 0.02123 -0.03677 0.01943 0.00000
|
|
243 2S 0.92574 -0.58059 1.00562 -0.37082 0.00000
|
|
244 3S -8.51794 0.20610 -0.35698 -1.56412 0.00000
|
|
245 4S -4.76991 1.85107 -3.20616 -0.53620 0.00000
|
|
246 5S -0.25392 0.19961 -0.34573 0.24214 0.00000
|
|
247 6PX 0.02524 -0.01976 0.03131 -0.00639 -0.01165
|
|
248 6PY -0.01457 0.00850 -0.01976 0.00369 -0.02019
|
|
249 6PZ -0.00011 0.01121 -0.01941 0.02796 0.00000
|
|
250 7PX -0.30231 0.16387 -0.23635 0.03768 0.10868
|
|
251 7PY 0.17454 -0.04713 0.16387 -0.02176 0.18824
|
|
252 7PZ -0.02153 -0.11239 0.19467 -0.19882 0.00000
|
|
253 8PX 4.12057 -0.65527 -0.45627 0.40223 -1.24446
|
|
254 8PY -2.37901 -1.21292 -0.65527 -0.23223 -2.15548
|
|
255 8PZ 1.03442 1.08902 -1.88624 0.35952 0.00000
|
|
256 9PX 2.72627 -1.53835 0.61722 -0.06670 -0.85720
|
|
257 9PY -1.57401 -1.15912 -1.53835 0.03851 -1.48472
|
|
258 9PZ 0.69384 1.00806 -1.74601 0.13714 0.00000
|
|
259 10D 0 -0.02910 -0.00049 0.00084 -0.01794 0.00000
|
|
260 10D+1 0.00680 0.00603 0.02195 -0.03023 0.00040
|
|
261 10D-1 -0.00393 0.02892 0.00603 0.01745 0.00069
|
|
262 10D+2 0.02184 0.00792 -0.00031 -0.00409 0.03685
|
|
263 10D-2 -0.03782 -0.00031 0.00828 0.00709 0.02127
|
|
264 11D 0 0.23991 0.04875 -0.08443 0.18758 0.00000
|
|
265 11D+1 -0.08474 0.01283 -0.20782 0.20020 0.00110
|
|
266 11D-1 0.04892 -0.19300 0.01283 -0.11558 0.00191
|
|
267 11D+2 -0.17097 -0.10830 0.06368 -0.03776 -0.20211
|
|
268 11D-2 0.29612 0.06368 -0.18183 0.06541 -0.11669
|
|
269 12D 0 1.63658 0.39088 -0.67702 -0.29360 0.00000
|
|
270 12D+1 -0.80276 -1.20570 1.59234 -0.31276 -0.37295
|
|
271 12D-1 0.46347 0.20012 -1.20570 0.18057 -0.64596
|
|
272 12D+2 -0.94511 1.41486 0.87777 0.06708 2.03202
|
|
273 12D-2 1.63698 0.87777 0.40130 -0.11618 1.17319
|
|
274 13F 0 0.03605 0.00485 -0.00841 0.01284 0.00000
|
|
275 13F+1 0.03515 0.00492 -0.01700 -0.02463 0.00179
|
|
276 13F-1 -0.02029 -0.01132 0.00492 0.01422 0.00311
|
|
277 13F+2 0.01514 -0.01192 -0.01057 0.01591 -0.01278
|
|
278 13F-2 -0.02623 -0.01057 0.00029 -0.02756 -0.00738
|
|
279 13F+3 0.00000 0.02697 0.01557 0.00000 0.00358
|
|
280 13F-3 -0.00560 0.02039 -0.03531 -0.01115 0.00000
|
|
281 14F 0 -0.33228 -0.15494 0.26836 -0.12618 0.00000
|
|
282 14F+1 -0.85537 -0.22799 0.48063 0.18528 0.03444
|
|
283 14F-1 0.49385 0.21736 -0.22799 -0.10697 0.05965
|
|
284 14F+2 -0.08248 0.38202 0.03943 -0.12524 0.37119
|
|
285 14F-2 0.14286 0.03943 0.33649 0.21691 0.21431
|
|
286 14F+3 0.00000 -0.56560 -0.32655 0.00000 -0.61479
|
|
287 14F-3 -0.50421 -0.27458 0.47559 0.04798 0.00000
|
|
288 15G 0 -0.02438 -0.01480 0.02563 0.00271 0.00000
|
|
289 15G+1 -0.00844 0.01109 -0.01534 0.00355 0.00578
|
|
290 15G-1 0.00487 -0.00254 0.01109 -0.00205 0.01001
|
|
291 15G+2 0.01675 0.00869 -0.01499 -0.00370 -0.00476
|
|
292 15G-2 -0.02901 -0.01499 0.02601 0.00641 -0.00275
|
|
293 15G+3 0.00000 -0.02540 -0.01467 0.00000 -0.03249
|
|
294 15G-3 -0.00284 0.01159 -0.02008 0.00331 0.00000
|
|
295 15G+4 0.01571 0.02734 0.00688 -0.00262 0.03816
|
|
296 15G-4 0.02720 -0.00688 -0.01939 -0.00453 -0.02203
|
|
297 5 H 1S -0.02603 0.02123 0.03677 0.01943 0.00000
|
|
298 2S 0.92574 -0.58059 -1.00562 -0.37082 0.00000
|
|
299 3S -8.51794 0.20610 0.35698 -1.56412 0.00000
|
|
300 4S -4.76991 1.85107 3.20616 -0.53620 0.00000
|
|
301 5S -0.25392 0.19961 0.34573 0.24214 0.00000
|
|
302 6PX -0.02524 0.01976 0.03131 0.00639 -0.01165
|
|
303 6PY -0.01457 0.00850 0.01976 0.00369 0.02019
|
|
304 6PZ -0.00011 0.01121 0.01941 0.02796 0.00000
|
|
305 7PX 0.30231 -0.16387 -0.23635 -0.03768 0.10868
|
|
306 7PY 0.17454 -0.04713 -0.16387 -0.02176 -0.18824
|
|
307 7PZ -0.02153 -0.11239 -0.19467 -0.19882 0.00000
|
|
308 8PX -4.12057 0.65527 -0.45627 -0.40223 -1.24446
|
|
309 8PY -2.37901 -1.21292 0.65527 -0.23223 2.15548
|
|
310 8PZ 1.03442 1.08902 1.88624 0.35952 0.00000
|
|
311 9PX -2.72627 1.53835 0.61722 0.06670 -0.85720
|
|
312 9PY -1.57401 -1.15912 1.53835 0.03851 1.48472
|
|
313 9PZ 0.69384 1.00806 1.74601 0.13714 0.00000
|
|
314 10D 0 -0.02910 -0.00049 -0.00084 -0.01794 0.00000
|
|
315 10D+1 -0.00680 -0.00603 0.02195 0.03023 0.00040
|
|
316 10D-1 -0.00393 0.02892 -0.00603 0.01745 -0.00069
|
|
317 10D+2 0.02184 0.00792 0.00031 -0.00409 -0.03685
|
|
318 10D-2 0.03782 0.00031 0.00828 -0.00709 0.02127
|
|
319 11D 0 0.23991 0.04875 0.08443 0.18758 0.00000
|
|
320 11D+1 0.08474 -0.01283 -0.20782 -0.20020 0.00110
|
|
321 11D-1 0.04892 -0.19300 -0.01283 -0.11558 -0.00191
|
|
322 11D+2 -0.17097 -0.10830 -0.06368 -0.03776 0.20211
|
|
323 11D-2 -0.29612 -0.06368 -0.18183 -0.06541 -0.11669
|
|
324 12D 0 1.63658 0.39088 0.67702 -0.29360 0.00000
|
|
325 12D+1 0.80276 1.20570 1.59234 0.31276 -0.37295
|
|
326 12D-1 0.46347 0.20012 1.20570 0.18057 0.64596
|
|
327 12D+2 -0.94511 1.41486 -0.87777 0.06708 -2.03202
|
|
328 12D-2 -1.63698 -0.87777 0.40130 0.11618 1.17319
|
|
329 13F 0 0.03605 0.00485 0.00841 0.01284 0.00000
|
|
330 13F+1 -0.03515 -0.00492 -0.01700 0.02463 0.00179
|
|
331 13F-1 -0.02029 -0.01132 -0.00492 0.01422 -0.00311
|
|
332 13F+2 0.01514 -0.01192 0.01057 0.01591 0.01278
|
|
333 13F-2 0.02623 0.01057 0.00029 0.02756 -0.00738
|
|
334 13F+3 0.00000 -0.02697 0.01557 0.00000 0.00358
|
|
335 13F-3 -0.00560 0.02039 0.03531 -0.01115 0.00000
|
|
336 14F 0 -0.33228 -0.15494 -0.26836 -0.12618 0.00000
|
|
337 14F+1 0.85537 0.22799 0.48063 -0.18528 0.03444
|
|
338 14F-1 0.49385 0.21736 0.22799 -0.10697 -0.05965
|
|
339 14F+2 -0.08248 0.38202 -0.03943 -0.12524 -0.37119
|
|
340 14F-2 -0.14286 -0.03943 0.33649 -0.21691 0.21431
|
|
341 14F+3 0.00000 0.56560 -0.32655 0.00000 -0.61479
|
|
342 14F-3 -0.50421 -0.27458 -0.47559 0.04798 0.00000
|
|
343 15G 0 -0.02438 -0.01480 -0.02563 0.00271 0.00000
|
|
344 15G+1 0.00844 -0.01109 -0.01534 -0.00355 0.00578
|
|
345 15G-1 0.00487 -0.00254 -0.01109 -0.00205 -0.01001
|
|
346 15G+2 0.01675 0.00869 0.01499 -0.00370 0.00476
|
|
347 15G-2 0.02901 0.01499 0.02601 -0.00641 -0.00275
|
|
348 15G+3 0.00000 0.02540 -0.01467 0.00000 -0.03249
|
|
349 15G-3 -0.00284 0.01159 0.02008 0.00331 0.00000
|
|
350 15G+4 0.01571 0.02734 -0.00688 -0.00262 -0.03816
|
|
351 15G-4 -0.02720 0.00688 -0.01939 0.00453 -0.02203
|
|
156 157 158 159 160
|
|
(E)--V (E)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 4.80661 4.80661 4.84876 4.89206 4.89206
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 -0.02504 0.00000 -0.01199 0.00000
|
|
8 7PY -0.02504 0.00000 0.00000 0.00000 -0.01199
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -0.82621 0.00000 -0.87182 0.00000
|
|
11 8PY -0.82621 0.00000 0.00000 0.00000 -0.87182
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 -1.98191 0.00000 14.53572 0.00000
|
|
14 9PY -1.98191 0.00000 0.00000 0.00000 14.53572
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -3.36115 0.00000 8.14153 0.00000
|
|
17 10PY -3.36115 0.00000 0.00000 0.00000 8.14153
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 -0.18947 0.00000 0.50767 0.00000
|
|
20 11PY -0.18947 0.00000 0.00000 0.00000 0.50767
|
|
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 -0.05598 0.00000 0.01615 0.00000
|
|
24 12D-1 -0.05598 0.00000 0.00000 0.00000 0.01615
|
|
25 12D+2 -0.06556 0.00000 0.00000 0.00000 0.04910
|
|
26 12D-2 0.00000 -0.06556 0.00000 0.04910 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.64203 0.00000 -0.00207 0.00000
|
|
29 13D-1 0.64203 0.00000 0.00000 0.00000 -0.00207
|
|
30 13D+2 0.51316 0.00000 0.00000 0.00000 -0.33378
|
|
31 13D-2 0.00000 0.51316 0.00000 -0.33378 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.63934 0.00000 -5.80241 0.00000
|
|
34 14D-1 -0.63934 0.00000 0.00000 0.00000 -5.80241
|
|
35 14D+2 4.47306 0.00000 0.00000 0.00000 -4.22494
|
|
36 14D-2 0.00000 4.47306 0.00000 -4.22494 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 -2.10055 0.00000 -3.43188 0.00000
|
|
39 15D-1 -2.10055 0.00000 0.00000 0.00000 -3.43188
|
|
40 15D+2 2.87718 0.00000 0.00000 0.00000 -0.34214
|
|
41 15D-2 0.00000 2.87718 0.00000 -0.34214 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.03968 0.00000 -0.02033 0.00000
|
|
44 16F-1 0.03968 0.00000 0.00000 0.00000 -0.02033
|
|
45 16F+2 0.06138 0.00000 0.00000 0.00000 -0.01985
|
|
46 16F-2 0.00000 0.06138 0.00000 -0.01985 0.00000
|
|
47 16F+3 0.00000 0.00000 -0.03627 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 -0.13825 0.00000 0.00647 0.00000
|
|
51 17F-1 -0.13825 0.00000 0.00000 0.00000 0.00647
|
|
52 17F+2 -1.12514 0.00000 0.00000 0.00000 0.70782
|
|
53 17F-2 0.00000 -1.12514 0.00000 0.70782 0.00000
|
|
54 17F+3 0.00000 0.00000 0.73890 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 -1.24891 0.00000 -0.07314 0.00000
|
|
58 18F-1 -1.24891 0.00000 0.00000 0.00000 -0.07314
|
|
59 18F+2 -1.02343 0.00000 0.00000 0.00000 0.67746
|
|
60 18F-2 0.00000 -1.02343 0.00000 0.67746 0.00000
|
|
61 18F+3 0.00000 0.00000 -0.79799 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.04524 0.00000 -0.02084 0.00000
|
|
65 19G-1 -0.04524 0.00000 0.00000 0.00000 -0.02084
|
|
66 19G+2 -0.06177 0.00000 0.00000 0.00000 0.00807
|
|
67 19G-2 0.00000 -0.06177 0.00000 0.00807 0.00000
|
|
68 19G+3 0.00000 0.00000 -0.12980 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 -0.03325 0.00000 0.00000 0.00000 0.09844
|
|
71 19G-4 0.00000 0.03325 0.00000 -0.09844 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.64665 0.00000 1.26258 0.00000
|
|
74 20G-1 0.64665 0.00000 0.00000 0.00000 1.26258
|
|
75 20G+2 0.76905 0.00000 0.00000 0.00000 0.30658
|
|
76 20G-2 0.00000 0.76905 0.00000 0.30658 0.00000
|
|
77 20G+3 0.00000 0.00000 1.21322 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.75511 0.00000 0.00000 0.00000 -0.57578
|
|
80 20G-4 0.00000 -0.75511 0.00000 0.57578 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 -0.04069 0.00000 -0.03811 0.00000
|
|
83 21H-1 -0.04069 0.00000 0.00000 0.00000 -0.03811
|
|
84 21H+2 -0.03840 0.00000 0.00000 0.00000 -0.08446
|
|
85 21H-2 0.00000 -0.03840 0.00000 -0.08446 0.00000
|
|
86 21H+3 0.00000 0.00000 -0.15614 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 -0.07782 0.00000 0.00000 0.00000 -0.06494
|
|
89 21H-4 0.00000 0.07782 0.00000 0.06494 0.00000
|
|
90 21H+5 0.00000 0.03017 0.00000 0.01388 0.00000
|
|
91 21H-5 -0.03017 0.00000 0.00000 0.00000 -0.01388
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8PX 0.00000 -0.04346 0.00000 -0.00555 0.00000
|
|
100 8PY -0.04346 0.00000 0.00000 0.00000 -0.00555
|
|
101 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 9PX 0.00000 0.22610 0.00000 0.03339 0.00000
|
|
103 9PY 0.22610 0.00000 0.00000 0.00000 0.03339
|
|
104 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 10PX 0.00000 1.11055 0.00000 0.17677 0.00000
|
|
106 10PY 1.11055 0.00000 0.00000 0.00000 0.17677
|
|
107 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 11PX 0.00000 -1.92032 0.00000 -0.30636 0.00000
|
|
109 11PY -1.92032 0.00000 0.00000 0.00000 -0.30636
|
|
110 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 12PX 0.00000 2.80401 0.00000 0.65130 0.00000
|
|
112 12PY 2.80401 0.00000 0.00000 0.00000 0.65130
|
|
113 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 13PX 0.00000 0.00473 0.00000 -0.09861 0.00000
|
|
115 13PY 0.00473 0.00000 0.00000 0.00000 -0.09861
|
|
116 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 14D+1 0.00000 -2.07666 0.00000 -0.19049 0.00000
|
|
119 14D-1 -2.07666 0.00000 0.00000 0.00000 -0.19049
|
|
120 14D+2 -0.14593 0.00000 0.00000 0.00000 0.05088
|
|
121 14D-2 0.00000 -0.14593 0.00000 0.05088 0.00000
|
|
122 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 15D+1 0.00000 0.52648 0.00000 0.07788 0.00000
|
|
124 15D-1 0.52648 0.00000 0.00000 0.00000 0.07788
|
|
125 15D+2 -0.02335 0.00000 0.00000 0.00000 -0.10700
|
|
126 15D-2 0.00000 -0.02335 0.00000 -0.10700 0.00000
|
|
127 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 16D+1 0.00000 -0.18406 0.00000 -0.04007 0.00000
|
|
129 16D-1 -0.18406 0.00000 0.00000 0.00000 -0.04007
|
|
130 16D+2 0.03285 0.00000 0.00000 0.00000 0.04657
|
|
131 16D-2 0.00000 0.03285 0.00000 0.04657 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 17D+1 0.00000 0.00193 0.00000 0.00969 0.00000
|
|
134 17D-1 0.00193 0.00000 0.00000 0.00000 0.00969
|
|
135 17D+2 0.00240 0.00000 0.00000 0.00000 -0.00185
|
|
136 17D-2 0.00000 0.00240 0.00000 -0.00185 0.00000
|
|
137 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 18F+1 0.00000 1.22142 0.00000 -0.08568 0.00000
|
|
139 18F-1 1.22142 0.00000 0.00000 0.00000 -0.08568
|
|
140 18F+2 0.12057 0.00000 0.00000 0.00000 -0.14752
|
|
141 18F-2 0.00000 0.12057 0.00000 -0.14752 0.00000
|
|
142 18F+3 0.00000 0.00000 0.15695 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 19F+1 0.00000 -0.35142 0.00000 -0.15756 0.00000
|
|
146 19F-1 -0.35142 0.00000 0.00000 0.00000 -0.15756
|
|
147 19F+2 0.04780 0.00000 0.00000 0.00000 0.13877
|
|
148 19F-2 0.00000 0.04780 0.00000 0.13877 0.00000
|
|
149 19F+3 0.00000 0.00000 -0.10029 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20F+1 0.00000 0.04129 0.00000 0.03150 0.00000
|
|
153 20F-1 0.04129 0.00000 0.00000 0.00000 0.03150
|
|
154 20F+2 0.00603 0.00000 0.00000 0.00000 -0.04206
|
|
155 20F-2 0.00000 0.00603 0.00000 -0.04206 0.00000
|
|
156 20F+3 0.00000 0.00000 -0.04758 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 21G+1 0.00000 -0.36501 0.00000 0.29095 0.00000
|
|
160 21G-1 -0.36501 0.00000 0.00000 0.00000 0.29095
|
|
161 21G+2 -0.17086 0.00000 0.00000 0.00000 0.09884
|
|
162 21G-2 0.00000 -0.17086 0.00000 0.09884 0.00000
|
|
163 21G+3 0.00000 0.00000 -0.03031 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 21G+4 -0.01502 0.00000 0.00000 0.00000 -0.03355
|
|
166 21G-4 0.00000 0.01502 0.00000 0.03355 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 22G+1 0.00000 -0.01081 0.00000 -0.04814 0.00000
|
|
169 22G-1 -0.01081 0.00000 0.00000 0.00000 -0.04814
|
|
170 22G+2 0.03952 0.00000 0.00000 0.00000 0.02525
|
|
171 22G-2 0.00000 0.03952 0.00000 0.02525 0.00000
|
|
172 22G+3 0.00000 0.00000 -0.05015 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 22G+4 -0.00251 0.00000 0.00000 0.00000 -0.01655
|
|
175 22G-4 0.00000 0.00251 0.00000 0.01655 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 23H+1 0.00000 -0.01907 0.00000 0.05600 0.00000
|
|
178 23H-1 -0.01907 0.00000 0.00000 0.00000 0.05600
|
|
179 23H+2 -0.04798 0.00000 0.00000 0.00000 0.04739
|
|
180 23H-2 0.00000 -0.04798 0.00000 0.04739 0.00000
|
|
181 23H+3 0.00000 0.00000 0.03084 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 23H+4 -0.02430 0.00000 0.00000 0.00000 -0.02974
|
|
184 23H-4 0.00000 0.02430 0.00000 0.02974 0.00000
|
|
185 23H+5 0.00000 -0.00265 0.00000 -0.00390 0.00000
|
|
186 23H-5 0.00265 0.00000 0.00000 0.00000 0.00390
|
|
187 3 H 1S 0.05430 0.00000 0.00000 0.00000 -0.02701
|
|
188 2S -1.88096 0.00000 0.00000 0.00000 1.01719
|
|
189 3S 6.00361 0.00000 0.00000 0.00000 -13.12437
|
|
190 4S 5.25790 0.00000 0.00000 0.00000 -9.10896
|
|
191 5S -0.00776 0.00000 0.00000 0.00000 -0.05062
|
|
192 6PX 0.00000 -0.02509 -0.02451 0.01434 0.00000
|
|
193 6PY -0.04761 0.00000 0.00000 0.00000 0.02714
|
|
194 6PZ 0.00062 0.00000 0.00000 0.00000 0.01756
|
|
195 7PX 0.00000 0.21005 0.17138 -0.11185 0.00000
|
|
196 7PY 0.46748 0.00000 0.00000 0.00000 -0.31811
|
|
197 7PZ -0.02815 0.00000 0.00000 0.00000 -0.09212
|
|
198 8PX 0.00000 -2.26042 -0.52164 -0.13741 0.00000
|
|
199 8PY -3.18190 0.00000 0.00000 0.00000 6.56962
|
|
200 8PZ 0.18088 0.00000 0.00000 0.00000 -1.07640
|
|
201 9PX 0.00000 -2.50175 0.23044 -1.74285 0.00000
|
|
202 9PY -2.76181 0.00000 0.00000 0.00000 5.05989
|
|
203 9PZ 1.73294 0.00000 0.00000 0.00000 0.02845
|
|
204 10D 0 0.01908 0.00000 0.00000 0.00000 0.04412
|
|
205 10D+1 0.00000 0.01707 0.05631 0.03719 0.00000
|
|
206 10D-1 0.03314 0.00000 0.00000 0.00000 -0.00533
|
|
207 10D+2 -0.01745 0.00000 0.00000 0.00000 -0.06935
|
|
208 10D-2 0.00000 0.01172 0.01084 -0.00217 0.00000
|
|
209 11D 0 -0.09651 0.00000 0.00000 0.00000 -0.21381
|
|
210 11D+1 0.00000 -0.13298 -0.36609 -0.23261 0.00000
|
|
211 11D-1 -0.10228 0.00000 0.00000 0.00000 0.12391
|
|
212 11D+2 0.21534 0.00000 0.00000 0.00000 0.57729
|
|
213 11D-2 0.00000 -0.06766 0.00370 -0.06294 0.00000
|
|
214 12D 0 -0.25632 0.00000 0.00000 0.00000 2.14956
|
|
215 12D+1 0.00000 -0.14899 0.76223 0.70509 0.00000
|
|
216 12D-1 -0.48189 0.00000 0.00000 0.00000 0.82444
|
|
217 12D+2 -1.82440 0.00000 0.00000 0.00000 1.46088
|
|
218 12D-2 0.00000 2.17432 -0.27868 1.10494 0.00000
|
|
219 13F 0 0.00809 0.00000 0.00000 0.00000 -0.05128
|
|
220 13F+1 0.00000 -0.01323 -0.01276 -0.05877 0.00000
|
|
221 13F-1 0.04222 0.00000 0.00000 0.00000 0.00224
|
|
222 13F+2 -0.01786 0.00000 0.00000 0.00000 -0.01399
|
|
223 13F-2 0.00000 0.00844 0.06517 0.04120 0.00000
|
|
224 13F+3 0.00000 -0.02567 0.04440 -0.05788 0.00000
|
|
225 13F-3 -0.03077 0.00000 0.00000 0.00000 -0.03826
|
|
226 14F 0 -0.14192 0.00000 0.00000 0.00000 0.76920
|
|
227 14F+1 0.00000 0.22623 0.21391 0.58740 0.00000
|
|
228 14F-1 -0.22774 0.00000 0.00000 0.00000 -0.46390
|
|
229 14F+2 0.04822 0.00000 0.00000 0.00000 0.36135
|
|
230 14F-2 0.00000 0.04321 -0.83110 -0.45986 0.00000
|
|
231 14F+3 0.00000 0.67734 -0.37154 0.60335 0.00000
|
|
232 14F-3 0.57461 0.00000 0.00000 0.00000 0.09725
|
|
233 15G 0 0.00350 0.00000 0.00000 0.00000 -0.01254
|
|
234 15G+1 0.00000 0.00402 -0.00654 0.00033 0.00000
|
|
235 15G-1 0.00774 0.00000 0.00000 0.00000 -0.03102
|
|
236 15G+2 0.00354 0.00000 0.00000 0.00000 -0.02065
|
|
237 15G-2 0.00000 -0.01617 -0.02091 -0.01501 0.00000
|
|
238 15G+3 0.00000 0.00111 -0.03127 -0.00285 0.00000
|
|
239 15G-3 0.01136 0.00000 0.00000 0.00000 -0.01269
|
|
240 15G+4 0.02442 0.00000 0.00000 0.00000 0.00620
|
|
241 15G-4 0.00000 -0.03258 0.00635 -0.01144 0.00000
|
|
242 4 H 1S -0.02715 0.04702 0.00000 -0.02339 0.01350
|
|
243 2S 0.94048 -1.62896 0.00000 0.88091 -0.50859
|
|
244 3S -3.00181 5.19928 0.00000 -11.36604 6.56219
|
|
245 4S -2.62895 4.55347 0.00000 -7.88859 4.55448
|
|
246 5S 0.00388 -0.00672 0.00000 -0.04384 0.02531
|
|
247 6PX 0.00975 -0.04198 0.01225 0.02394 -0.00554
|
|
248 6PY -0.03072 0.00975 0.02123 -0.00554 0.01754
|
|
249 6PZ -0.00031 0.00054 0.00000 0.01521 -0.00878
|
|
250 7PX -0.11147 0.40312 -0.08569 -0.26654 0.08931
|
|
251 7PY 0.27441 -0.11147 -0.14842 0.08931 -0.16341
|
|
252 7PZ 0.01407 -0.02438 0.00000 -0.07978 0.04606
|
|
253 8PX 0.39901 -2.95153 0.26082 4.89287 -2.90423
|
|
254 8PY -2.49079 0.39901 0.45175 -2.90423 1.53935
|
|
255 8PZ -0.09044 0.15665 0.00000 -0.93219 0.53820
|
|
256 9PX 0.11261 -2.69680 -0.11522 3.35920 -2.94567
|
|
257 9PY -2.56676 0.11261 -0.19957 -2.94567 -0.04217
|
|
258 9PZ -0.86647 1.50077 0.00000 0.02463 -0.01422
|
|
259 10D 0 -0.00954 0.01652 0.00000 0.03821 -0.02206
|
|
260 10D+1 -0.00696 0.02913 -0.02816 0.00530 0.01841
|
|
261 10D-1 0.02109 -0.00696 -0.04877 0.01841 0.02656
|
|
262 10D+2 0.00443 0.01263 -0.00939 0.02909 -0.01897
|
|
263 10D-2 0.01263 -0.01016 -0.00542 -0.05256 0.02909
|
|
264 11D 0 0.04826 -0.08358 0.00000 -0.18517 0.10691
|
|
265 11D+1 -0.01329 -0.10996 0.18305 0.03478 -0.15437
|
|
266 11D-1 -0.12531 -0.01329 0.31704 -0.15437 -0.14348
|
|
267 11D+2 0.00309 -0.12254 -0.00321 -0.27722 0.09712
|
|
268 11D-2 -0.12254 0.14459 -0.00185 0.41723 -0.27722
|
|
269 12D 0 0.12816 -0.22198 0.00000 1.86157 -1.07478
|
|
270 12D+1 0.14415 -0.39866 -0.38112 0.79460 -0.05168
|
|
271 12D-1 -0.23221 0.14415 -0.66011 -0.05168 0.73493
|
|
272 12D+2 1.17464 1.73150 0.24134 -0.15413 1.19392
|
|
273 12D-2 1.73150 -0.82472 0.13934 1.37190 -0.15413
|
|
274 13F 0 -0.00405 0.00701 0.00000 -0.04441 0.02564
|
|
275 13F+1 -0.02401 0.02836 0.00638 -0.01301 -0.02642
|
|
276 13F-1 0.00063 -0.02401 0.01105 -0.02642 -0.04352
|
|
277 13F+2 0.00187 0.01139 -0.05644 0.02390 0.02740
|
|
278 13F-2 0.01139 -0.01128 -0.03258 -0.00019 0.02390
|
|
279 13F+3 0.02223 0.01284 0.04440 0.02894 0.05013
|
|
280 13F-3 0.01538 -0.02665 0.00000 -0.03313 0.01913
|
|
281 14F 0 0.07096 -0.12291 0.00000 0.66615 -0.38460
|
|
282 14F+1 0.19658 -0.11425 -0.10696 -0.20107 0.45523
|
|
283 14F-1 0.11274 0.19658 -0.18525 0.45523 0.32458
|
|
284 14F+2 0.04446 -0.00217 0.71975 -0.35559 -0.25455
|
|
285 14F-2 -0.00217 0.04697 0.41555 0.15605 -0.35559
|
|
286 14F+3 -0.58660 -0.33867 -0.37154 -0.30167 -0.52251
|
|
287 14F-3 -0.28731 0.49763 0.00000 0.08422 -0.04862
|
|
288 15G 0 -0.00175 0.00303 0.00000 -0.01086 0.00627
|
|
289 15G+1 -0.00161 0.00681 0.00327 -0.02318 0.01358
|
|
290 15G-1 0.00495 -0.00161 0.00566 0.01358 -0.00751
|
|
291 15G+2 -0.01124 -0.00853 0.01811 0.00244 -0.01642
|
|
292 15G-2 -0.00853 -0.00139 0.01046 -0.01924 0.00244
|
|
293 15G+3 -0.00096 -0.00055 -0.03127 0.00142 0.00247
|
|
294 15G-3 -0.00568 0.00983 0.00000 -0.01099 0.00634
|
|
295 15G+4 0.03054 0.00354 0.00550 0.00227 0.01013
|
|
296 15G-4 -0.00354 -0.02646 -0.00317 -0.00751 -0.00227
|
|
297 5 H 1S -0.02715 -0.04702 0.00000 0.02339 0.01350
|
|
298 2S 0.94048 1.62896 0.00000 -0.88091 -0.50859
|
|
299 3S -3.00181 -5.19928 0.00000 11.36604 6.56219
|
|
300 4S -2.62895 -4.55347 0.00000 7.88859 4.55448
|
|
301 5S 0.00388 0.00672 0.00000 0.04384 0.02531
|
|
302 6PX -0.00975 -0.04198 0.01225 0.02394 0.00554
|
|
303 6PY -0.03072 -0.00975 -0.02123 0.00554 0.01754
|
|
304 6PZ -0.00031 -0.00054 0.00000 -0.01521 -0.00878
|
|
305 7PX 0.11147 0.40312 -0.08569 -0.26654 -0.08931
|
|
306 7PY 0.27441 0.11147 0.14842 -0.08931 -0.16341
|
|
307 7PZ 0.01407 0.02438 0.00000 0.07978 0.04606
|
|
308 8PX -0.39901 -2.95153 0.26082 4.89287 2.90423
|
|
309 8PY -2.49079 -0.39901 -0.45175 2.90423 1.53935
|
|
310 8PZ -0.09044 -0.15665 0.00000 0.93219 0.53820
|
|
311 9PX -0.11261 -2.69680 -0.11522 3.35920 2.94567
|
|
312 9PY -2.56676 -0.11261 0.19957 2.94567 -0.04217
|
|
313 9PZ -0.86647 -1.50077 0.00000 -0.02463 -0.01422
|
|
314 10D 0 -0.00954 -0.01652 0.00000 -0.03821 -0.02206
|
|
315 10D+1 0.00696 0.02913 -0.02816 0.00530 -0.01841
|
|
316 10D-1 0.02109 0.00696 0.04877 -0.01841 0.02656
|
|
317 10D+2 0.00443 -0.01263 0.00939 -0.02909 -0.01897
|
|
318 10D-2 -0.01263 -0.01016 -0.00542 -0.05256 -0.02909
|
|
319 11D 0 0.04826 0.08358 0.00000 0.18517 0.10691
|
|
320 11D+1 0.01329 -0.10996 0.18305 0.03478 0.15437
|
|
321 11D-1 -0.12531 0.01329 -0.31704 0.15437 -0.14348
|
|
322 11D+2 0.00309 0.12254 0.00321 0.27722 0.09712
|
|
323 11D-2 0.12254 0.14459 -0.00185 0.41723 0.27722
|
|
324 12D 0 0.12816 0.22198 0.00000 -1.86157 -1.07478
|
|
325 12D+1 -0.14415 -0.39866 -0.38112 0.79460 0.05168
|
|
326 12D-1 -0.23221 -0.14415 0.66011 0.05168 0.73493
|
|
327 12D+2 1.17464 -1.73150 -0.24134 0.15413 1.19392
|
|
328 12D-2 -1.73150 -0.82472 0.13934 1.37190 0.15413
|
|
329 13F 0 -0.00405 -0.00701 0.00000 0.04441 0.02564
|
|
330 13F+1 0.02401 0.02836 0.00638 -0.01301 0.02642
|
|
331 13F-1 0.00063 0.02401 -0.01105 0.02642 -0.04352
|
|
332 13F+2 0.00187 -0.01139 0.05644 -0.02390 0.02740
|
|
333 13F-2 -0.01139 -0.01128 -0.03258 -0.00019 -0.02390
|
|
334 13F+3 -0.02223 0.01284 0.04440 0.02894 -0.05013
|
|
335 13F-3 0.01538 0.02665 0.00000 0.03313 0.01913
|
|
336 14F 0 0.07096 0.12291 0.00000 -0.66615 -0.38460
|
|
337 14F+1 -0.19658 -0.11425 -0.10696 -0.20107 -0.45523
|
|
338 14F-1 0.11274 -0.19658 0.18525 -0.45523 0.32458
|
|
339 14F+2 0.04446 0.00217 -0.71975 0.35559 -0.25455
|
|
340 14F-2 0.00217 0.04697 0.41555 0.15605 0.35559
|
|
341 14F+3 0.58660 -0.33867 -0.37154 -0.30167 0.52251
|
|
342 14F-3 -0.28731 -0.49763 0.00000 -0.08422 -0.04862
|
|
343 15G 0 -0.00175 -0.00303 0.00000 0.01086 0.00627
|
|
344 15G+1 0.00161 0.00681 0.00327 -0.02318 -0.01358
|
|
345 15G-1 0.00495 0.00161 -0.00566 -0.01358 -0.00751
|
|
346 15G+2 -0.01124 0.00853 -0.01811 -0.00244 -0.01642
|
|
347 15G-2 0.00853 -0.00139 0.01046 -0.01924 -0.00244
|
|
348 15G+3 0.00096 -0.00055 -0.03127 0.00142 -0.00247
|
|
349 15G-3 -0.00568 -0.00983 0.00000 0.01099 0.00634
|
|
350 15G+4 0.03054 -0.00354 -0.00550 -0.00227 0.01013
|
|
351 15G-4 0.00354 -0.02646 -0.00317 -0.00751 0.00227
|
|
161 162 163 164 165
|
|
(E)--V (E)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 4.93426 4.93426 5.11919 5.14301 5.20881
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.03740 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00962 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.40600 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -5.61897 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 34.68454 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 7.15883 0.00000
|
|
7 7PX 0.00000 -0.03427 0.00000 0.00000 0.00000
|
|
8 7PY -0.03427 0.00000 0.00000 0.00000 0.00038
|
|
9 7PZ 0.00000 0.00000 0.00000 0.04074 0.00000
|
|
10 8PX 0.00000 -0.85940 0.00000 0.00000 0.00000
|
|
11 8PY -0.85940 0.00000 0.00000 0.00000 -0.60915
|
|
12 8PZ 0.00000 0.00000 0.00000 0.92730 0.00000
|
|
13 9PX 0.00000 20.11304 0.00000 0.00000 0.00000
|
|
14 9PY 20.11304 0.00000 0.00000 0.00000 8.35810
|
|
15 9PZ 0.00000 0.00000 0.00000 -6.54255 0.00000
|
|
16 10PX 0.00000 9.78284 0.00000 0.00000 0.00000
|
|
17 10PY 9.78284 0.00000 0.00000 0.00000 -0.07807
|
|
18 10PZ 0.00000 0.00000 0.00000 0.40237 0.00000
|
|
19 11PX 0.00000 0.25685 0.00000 0.00000 0.00000
|
|
20 11PY 0.25685 0.00000 0.00000 0.00000 0.03075
|
|
21 11PZ 0.00000 0.00000 0.00000 0.43297 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.02195 0.00000
|
|
23 12D+1 0.00000 0.05125 0.00000 0.00000 0.00000
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289 15G+1 0.01003 -0.01314 -0.00006 -0.00538 0.01083
|
|
290 15G-1 -0.00156 0.01003 -0.00011 0.00311 0.00545
|
|
291 15G+2 0.00362 -0.00496 0.01278 -0.00032 0.01140
|
|
292 15G-2 -0.00496 0.00935 0.00738 0.00055 -0.00308
|
|
293 15G+3 -0.00262 -0.00151 -0.00180 0.00000 -0.02408
|
|
294 15G-3 0.01960 -0.03395 0.00000 -0.00129 0.00721
|
|
295 15G+4 0.00458 0.01908 -0.02286 0.00147 0.00689
|
|
296 15G-4 -0.01908 0.01745 0.01320 0.00255 -0.00380
|
|
297 5 H 1S 0.00819 0.01418 0.00000 0.03267 0.00207
|
|
298 2S -0.27265 -0.47224 0.00000 -0.67714 0.20271
|
|
299 3S 8.20276 14.20760 0.00000 -9.45857 1.79895
|
|
300 4S 5.91371 10.24284 0.00000 -4.68651 0.15651
|
|
301 5S -0.15526 -0.26891 0.00000 -0.05045 0.12358
|
|
302 6PX 0.01149 0.01487 -0.00553 -0.01190 0.00222
|
|
303 6PY 0.00160 0.01149 0.00958 -0.00687 0.00010
|
|
304 6PZ 0.01802 0.03121 0.00000 -0.00593 -0.00918
|
|
305 7PX -0.16517 -0.18713 0.00215 0.18456 -0.05345
|
|
306 7PY 0.00358 -0.16517 -0.00372 0.10656 0.04775
|
|
307 7PZ -0.18321 -0.31733 0.00000 0.07108 0.04663
|
|
308 8PX 3.95652 5.47481 0.60200 -3.57059 1.46535
|
|
309 8PY 0.90622 3.95652 -1.04270 -2.06148 -0.28876
|
|
310 8PZ 2.35884 4.08564 0.00000 -1.13809 0.50345
|
|
311 9PX 2.74989 4.31023 0.24998 -1.57794 0.71187
|
|
312 9PY 1.13493 2.74989 -0.43298 -0.91102 -0.08842
|
|
313 9PZ 1.46103 2.53057 0.00000 -0.61060 0.66529
|
|
314 10D 0 0.00854 0.01478 0.00000 -0.02199 -0.02933
|
|
315 10D+1 -0.02261 -0.03198 0.03785 0.00801 0.05176
|
|
316 10D-1 -0.00587 -0.02261 -0.06556 0.00462 -0.07320
|
|
317 10D+2 -0.03470 0.00414 -0.05641 0.02032 -0.06579
|
|
318 10D-2 0.00414 -0.02992 0.03257 0.03520 0.00544
|
|
319 11D 0 -0.06431 -0.11138 0.00000 0.26830 0.17013
|
|
320 11D+1 0.23825 0.32967 -0.22029 -0.17890 -0.32772
|
|
321 11D-1 0.05456 0.23825 0.38155 -0.10329 0.45343
|
|
322 11D+2 0.35452 -0.01987 0.44556 -0.26771 0.54308
|
|
323 11D-2 -0.01987 0.33158 -0.25725 -0.46369 -0.08276
|
|
324 12D 0 -0.17763 -0.30766 0.00000 0.43515 0.08272
|
|
325 12D+1 1.25122 2.09524 -0.02812 -0.31222 1.50919
|
|
326 12D-1 0.65046 1.25122 0.04871 -0.18026 -0.86559
|
|
327 12D+2 1.23941 0.78552 0.88176 -0.06663 0.40745
|
|
328 12D-2 0.78552 2.14645 -0.50908 -0.11540 0.10094
|
|
329 13F 0 0.00007 0.00011 0.00000 -0.02176 0.00572
|
|
330 13F+1 0.00826 0.01555 0.02496 -0.00068 -0.04385
|
|
331 13F-1 0.00602 0.00826 -0.04323 -0.00039 0.02230
|
|
332 13F+2 0.02977 -0.02623 0.03087 -0.00499 -0.03615
|
|
333 13F-2 -0.02623 -0.00052 -0.01782 -0.00864 -0.00774
|
|
334 13F+3 -0.00343 0.00198 -0.02351 0.00000 0.01632
|
|
335 13F-3 -0.02944 -0.05100 0.00000 -0.03962 -0.00419
|
|
336 14F 0 -0.19854 -0.34389 0.00000 0.34633 -0.12422
|
|
337 14F+1 -0.01454 0.05804 -0.32670 0.15776 0.52657
|
|
338 14F-1 0.07483 -0.01454 0.56586 0.09108 -0.18488
|
|
339 14F+2 0.03057 0.46743 -0.28189 -0.05341 0.68684
|
|
340 14F-2 0.46743 0.57032 0.16275 -0.09250 0.01849
|
|
341 14F+3 0.38473 -0.22212 0.72857 0.00000 0.20518
|
|
342 14F-3 0.51263 0.88790 0.00000 0.11274 0.07611
|
|
343 15G 0 -0.00580 -0.01004 0.00000 -0.00058 -0.00870
|
|
344 15G+1 -0.01003 -0.01314 -0.00006 0.00538 -0.01083
|
|
345 15G-1 -0.00156 -0.01003 0.00011 0.00311 0.00545
|
|
346 15G+2 0.00362 0.00496 -0.01278 -0.00032 0.01140
|
|
347 15G-2 0.00496 0.00935 0.00738 -0.00055 0.00308
|
|
348 15G+3 0.00262 -0.00151 -0.00180 0.00000 0.02408
|
|
349 15G-3 0.01960 0.03395 0.00000 -0.00129 0.00721
|
|
350 15G+4 0.00458 -0.01908 0.02286 0.00147 0.00689
|
|
351 15G-4 0.01908 0.01745 0.01320 -0.00255 0.00380
|
|
166 167 168 169 170
|
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.20881 5.29408 5.32427 5.32427 5.45853
|
|
1 1 C 1S 0.00000 -0.00423 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.01707 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.01017 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -2.61700 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 5.57151 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -1.25133 0.00000 0.00000 0.00000
|
|
7 7PX 0.00038 0.00000 0.00000 -0.15853 0.09203
|
|
8 7PY 0.00000 0.00000 -0.15853 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.12045 0.00000 0.00000 0.00000
|
|
10 8PX -0.60915 0.00000 0.00000 -0.72722 0.05198
|
|
11 8PY 0.00000 0.00000 -0.72722 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.14986 0.00000 0.00000 0.00000
|
|
13 9PX 8.35810 0.00000 0.00000 1.37134 3.34465
|
|
14 9PY 0.00000 0.00000 1.37134 0.00000 0.00000
|
|
15 9PZ 0.00000 -2.12402 0.00000 0.00000 0.00000
|
|
16 10PX -0.07807 0.00000 0.00000 0.95093 4.48460
|
|
17 10PY 0.00000 0.00000 0.95093 0.00000 0.00000
|
|
18 10PZ 0.00000 -4.89398 0.00000 0.00000 0.00000
|
|
19 11PX 0.03075 0.00000 0.00000 -0.58997 0.39008
|
|
20 11PY 0.00000 0.00000 -0.58997 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.56380 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.05754 0.00000 0.00000 0.00000
|
|
23 12D+1 -0.01412 0.00000 0.00000 0.03871 0.06678
|
|
24 12D-1 0.00000 0.00000 0.03871 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.03331 0.00000 0.00000
|
|
26 12D-2 0.01573 0.00000 0.00000 -0.03331 -0.05405
|
|
27 13D 0 0.00000 0.93629 0.00000 0.00000 0.00000
|
|
28 13D+1 0.01328 0.00000 0.00000 -0.78833 -0.65769
|
|
29 13D-1 0.00000 0.00000 -0.78833 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.01235 0.00000 0.00000
|
|
31 13D-2 -0.32976 0.00000 0.00000 0.01235 0.88496
|
|
32 14D 0 0.00000 0.16993 0.00000 0.00000 0.00000
|
|
33 14D+1 0.25747 0.00000 0.00000 0.35392 0.32339
|
|
34 14D-1 0.00000 0.00000 0.35392 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.72120 0.00000 0.00000
|
|
36 14D-2 -0.84151 0.00000 0.00000 -0.72120 -1.12064
|
|
37 15D 0 0.00000 -1.49527 0.00000 0.00000 0.00000
|
|
38 15D+1 1.20234 0.00000 0.00000 0.28335 -0.48901
|
|
39 15D-1 0.00000 0.00000 0.28335 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.79890 0.00000 0.00000
|
|
41 15D-2 1.26793 0.00000 0.00000 0.79890 -0.75946
|
|
42 16F 0 0.00000 -0.09241 0.00000 0.00000 0.00000
|
|
43 16F+1 0.08149 0.00000 0.00000 0.00738 0.03154
|
|
44 16F-1 0.00000 0.00000 0.00738 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.03387 0.00000 0.00000
|
|
46 16F-2 0.02636 0.00000 0.00000 -0.03387 0.06293
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.02361 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 1.20294 0.00000 0.00000 0.00000
|
|
50 17F+1 -1.00138 0.00000 0.00000 0.27607 -0.30499
|
|
51 17F-1 0.00000 0.00000 0.27607 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.49950 0.00000 0.00000
|
|
53 17F-2 -0.32578 0.00000 0.00000 0.49950 -0.63293
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.43851 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.37875 0.00000 0.00000 0.00000
|
|
57 18F+1 0.24950 0.00000 0.00000 1.39898 1.08212
|
|
58 18F-1 0.00000 0.00000 1.39898 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 -1.05844 0.00000 0.00000
|
|
60 18F-2 1.47470 0.00000 0.00000 -1.05844 0.66051
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 -0.69018 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 -0.07853 0.00000 0.00000 0.00000
|
|
64 19G+1 -0.02112 0.00000 0.00000 -0.05368 0.05113
|
|
65 19G-1 0.00000 0.00000 -0.05368 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.04011 0.00000 0.00000
|
|
67 19G-2 0.06070 0.00000 0.00000 -0.04011 0.00625
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.05436 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.07036 0.00000 0.00000
|
|
71 19G-4 -0.00660 0.00000 0.00000 0.07036 -0.07879
|
|
72 20G 0 0.00000 0.29054 0.00000 0.00000 0.00000
|
|
73 20G+1 0.45493 0.00000 0.00000 0.32996 -0.39746
|
|
74 20G-1 0.00000 0.00000 0.32996 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.15987 0.00000 0.00000
|
|
76 20G-2 -0.34364 0.00000 0.00000 0.15987 0.20877
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.31569 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.16715 0.00000 0.00000
|
|
80 20G-4 -1.26301 0.00000 0.00000 -0.16715 -0.22374
|
|
81 21H 0 0.00000 -0.04595 0.00000 0.00000 0.00000
|
|
82 21H+1 0.04491 0.00000 0.00000 -0.02680 0.02200
|
|
83 21H-1 0.00000 0.00000 -0.02680 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.03725 0.00000 0.00000
|
|
85 21H-2 0.02200 0.00000 0.00000 0.03725 0.01166
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00745 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.04996 0.00000 0.00000
|
|
89 21H-4 0.04304 0.00000 0.00000 -0.04996 0.02539
|
|
90 21H+5 0.08916 0.00000 0.00000 -0.03676 -0.11010
|
|
91 21H-5 0.00000 0.00000 0.03676 0.00000 0.00000
|
|
92 2 Cl 1S 0.00000 0.01197 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 -0.00330 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.12481 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.19219 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 -0.18406 0.00000 0.00000 0.00000
|
|
97 6S 0.00000 1.20386 0.00000 0.00000 0.00000
|
|
98 7S 0.00000 1.30238 0.00000 0.00000 0.00000
|
|
99 8PX -0.01521 0.00000 0.00000 -0.02463 -0.00623
|
|
100 8PY 0.00000 0.00000 -0.02463 0.00000 0.00000
|
|
101 8PZ 0.00000 0.01291 0.00000 0.00000 0.00000
|
|
102 9PX 0.07591 0.00000 0.00000 0.11309 0.02238
|
|
103 9PY 0.00000 0.00000 0.11309 0.00000 0.00000
|
|
104 9PZ 0.00000 -0.05297 0.00000 0.00000 0.00000
|
|
105 10PX 0.36929 0.00000 0.00000 0.52742 0.07702
|
|
106 10PY 0.00000 0.00000 0.52742 0.00000 0.00000
|
|
107 10PZ 0.00000 -0.20585 0.00000 0.00000 0.00000
|
|
108 11PX -0.38489 0.00000 0.00000 -0.46979 0.12863
|
|
109 11PY 0.00000 0.00000 -0.46979 0.00000 0.00000
|
|
110 11PZ 0.00000 -0.02955 0.00000 0.00000 0.00000
|
|
111 12PX -0.52190 0.00000 0.00000 -0.85931 -1.01423
|
|
112 12PY 0.00000 0.00000 -0.85931 0.00000 0.00000
|
|
113 12PZ 0.00000 -0.59938 0.00000 0.00000 0.00000
|
|
114 13PX -0.00979 0.00000 0.00000 0.01006 -0.11250
|
|
115 13PY 0.00000 0.00000 0.01006 0.00000 0.00000
|
|
116 13PZ 0.00000 -0.15356 0.00000 0.00000 0.00000
|
|
117 14D 0 0.00000 -0.23369 0.00000 0.00000 0.00000
|
|
118 14D+1 0.38172 0.00000 0.00000 0.78820 0.93754
|
|
119 14D-1 0.00000 0.00000 0.78820 0.00000 0.00000
|
|
120 14D+2 0.00000 0.00000 0.05836 0.00000 0.00000
|
|
121 14D-2 -0.62529 0.00000 0.00000 0.05836 -0.06062
|
|
122 15D 0 0.00000 -0.34329 0.00000 0.00000 0.00000
|
|
123 15D+1 0.58028 0.00000 0.00000 0.80411 0.17451
|
|
124 15D-1 0.00000 0.00000 0.80411 0.00000 0.00000
|
|
125 15D+2 0.00000 0.00000 0.11629 0.00000 0.00000
|
|
126 15D-2 0.15578 0.00000 0.00000 0.11629 0.00104
|
|
127 16D 0 0.00000 0.25557 0.00000 0.00000 0.00000
|
|
128 16D+1 -0.31702 0.00000 0.00000 -0.46910 -0.13557
|
|
129 16D-1 0.00000 0.00000 -0.46910 0.00000 0.00000
|
|
130 16D+2 0.00000 0.00000 -0.07177 0.00000 0.00000
|
|
131 16D-2 -0.04005 0.00000 0.00000 -0.07177 0.00156
|
|
132 17D 0 0.00000 0.03206 0.00000 0.00000 0.00000
|
|
133 17D+1 -0.02228 0.00000 0.00000 -0.05833 -0.03060
|
|
134 17D-1 0.00000 0.00000 -0.05833 0.00000 0.00000
|
|
135 17D+2 0.00000 0.00000 -0.01364 0.00000 0.00000
|
|
136 17D-2 0.00427 0.00000 0.00000 -0.01364 0.00049
|
|
137 18F 0 0.00000 0.29760 0.00000 0.00000 0.00000
|
|
138 18F+1 -0.24770 0.00000 0.00000 -0.65304 -0.64775
|
|
139 18F-1 0.00000 0.00000 -0.65304 0.00000 0.00000
|
|
140 18F+2 0.00000 0.00000 -0.15616 0.00000 0.00000
|
|
141 18F-2 0.64761 0.00000 0.00000 -0.15616 0.10243
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.15751 0.00000 0.00000 0.00000
|
|
144 19F 0 0.00000 0.16410 0.00000 0.00000 0.00000
|
|
145 19F+1 -0.25459 0.00000 0.00000 -0.15386 0.12803
|
|
146 19F-1 0.00000 0.00000 -0.15386 0.00000 0.00000
|
|
147 19F+2 0.00000 0.00000 0.03756 0.00000 0.00000
|
|
148 19F-2 -0.18553 0.00000 0.00000 0.03756 -0.00783
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 -0.07152 0.00000 0.00000 0.00000
|
|
151 20F 0 0.00000 0.10088 0.00000 0.00000 0.00000
|
|
152 20F+1 -0.03487 0.00000 0.00000 -0.18773 -0.14148
|
|
153 20F-1 0.00000 0.00000 -0.18773 0.00000 0.00000
|
|
154 20F+2 0.00000 0.00000 -0.09301 0.00000 0.00000
|
|
155 20F-2 0.05550 0.00000 0.00000 -0.09301 -0.01452
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.02328 0.00000 0.00000 0.00000
|
|
158 21G 0 0.00000 -0.32481 0.00000 0.00000 0.00000
|
|
159 21G+1 0.27363 0.00000 0.00000 0.45969 0.21812
|
|
160 21G-1 0.00000 0.00000 0.45969 0.00000 0.00000
|
|
161 21G+2 0.00000 0.00000 0.12134 0.00000 0.00000
|
|
162 21G-2 -0.26397 0.00000 0.00000 0.12134 -0.04941
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 -0.12823 0.00000 0.00000 0.00000
|
|
165 21G+4 0.00000 0.00000 -0.01073 0.00000 0.00000
|
|
166 21G-4 -0.00683 0.00000 0.00000 0.01073 -0.02488
|
|
167 22G 0 0.00000 0.13628 0.00000 0.00000 0.00000
|
|
168 22G+1 -0.06694 0.00000 0.00000 -0.09080 0.02548
|
|
169 22G-1 0.00000 0.00000 -0.09080 0.00000 0.00000
|
|
170 22G+2 0.00000 0.00000 0.00475 0.00000 0.00000
|
|
171 22G-2 -0.03843 0.00000 0.00000 0.00475 -0.02619
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 -0.03317 0.00000 0.00000 0.00000
|
|
174 22G+4 0.00000 0.00000 -0.00140 0.00000 0.00000
|
|
175 22G-4 -0.00833 0.00000 0.00000 0.00140 -0.02039
|
|
176 23H 0 0.00000 -0.16538 0.00000 0.00000 0.00000
|
|
177 23H+1 0.04769 0.00000 0.00000 0.06238 0.00184
|
|
178 23H-1 0.00000 0.00000 0.06238 0.00000 0.00000
|
|
179 23H+2 0.00000 0.00000 0.00745 0.00000 0.00000
|
|
180 23H-2 -0.02132 0.00000 0.00000 0.00745 0.03853
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 -0.10887 0.00000 0.00000 0.00000
|
|
183 23H+4 0.00000 0.00000 -0.02066 0.00000 0.00000
|
|
184 23H-4 0.00075 0.00000 0.00000 0.02066 -0.06314
|
|
185 23H+5 -0.02039 0.00000 0.00000 0.00913 0.01093
|
|
186 23H-5 0.00000 0.00000 -0.00913 0.00000 0.00000
|
|
187 3 H 1S 0.00000 0.01256 0.00374 0.00000 0.00000
|
|
188 2S 0.00000 -0.13037 -0.00470 0.00000 0.00000
|
|
189 3S 0.00000 -2.18770 0.00762 0.00000 0.00000
|
|
190 4S 0.00000 -0.20988 -1.33204 0.00000 0.00000
|
|
191 5S 0.00000 0.01292 0.67478 0.00000 0.00000
|
|
192 6PX -0.00119 0.00000 0.00000 -0.03053 0.00277
|
|
193 6PY 0.00000 -0.01857 0.04837 0.00000 0.00000
|
|
194 6PZ 0.00000 0.00117 -0.00867 0.00000 0.00000
|
|
195 7PX 0.07861 0.00000 0.00000 0.20325 -0.01995
|
|
196 7PY 0.00000 0.12292 -0.33962 0.00000 0.00000
|
|
197 7PZ 0.00000 -0.01017 0.05930 0.00000 0.00000
|
|
198 8PX -1.13479 0.00000 0.00000 -0.17670 0.02437
|
|
199 8PY 0.00000 0.49327 0.81106 0.00000 0.00000
|
|
200 8PZ 0.00000 0.23424 -0.08614 0.00000 0.00000
|
|
201 9PX -0.49942 0.00000 0.00000 -0.08193 -1.06119
|
|
202 9PY 0.00000 0.07482 1.11321 0.00000 0.00000
|
|
203 9PZ 0.00000 1.35355 0.42393 0.00000 0.00000
|
|
204 10D 0 0.00000 0.02492 0.04758 0.00000 0.00000
|
|
205 10D+1 -0.10308 0.00000 0.00000 0.00970 0.00918
|
|
206 10D-1 0.00000 -0.02641 0.00637 0.00000 0.00000
|
|
207 10D+2 0.00000 -0.03372 0.06529 0.00000 0.00000
|
|
208 10D-2 -0.06894 0.00000 0.00000 0.03500 0.04335
|
|
209 11D 0 0.00000 -0.19245 -0.37863 0.00000 0.00000
|
|
210 11D+1 0.64263 0.00000 0.00000 -0.06502 -0.03328
|
|
211 11D-1 0.00000 0.31726 0.00315 0.00000 0.00000
|
|
212 11D+2 0.00000 0.29768 -0.48549 0.00000 0.00000
|
|
213 11D-2 0.59087 0.00000 0.00000 -0.24099 -0.42902
|
|
214 12D 0 0.00000 0.89858 0.45220 0.00000 0.00000
|
|
215 12D+1 -1.73693 0.00000 0.00000 0.54510 -0.17458
|
|
216 12D-1 0.00000 -1.24188 -0.51389 0.00000 0.00000
|
|
217 12D+2 0.00000 -0.25381 0.86012 0.00000 0.00000
|
|
218 12D-2 0.34917 0.00000 0.00000 -0.01286 1.36151
|
|
219 13F 0 0.00000 -0.00184 0.05466 0.00000 0.00000
|
|
220 13F+1 0.04761 0.00000 0.00000 -0.00121 0.00378
|
|
221 13F-1 0.00000 0.06060 0.02658 0.00000 0.00000
|
|
222 13F+2 0.00000 0.04504 0.02866 0.00000 0.00000
|
|
223 13F-2 -0.03168 0.00000 0.00000 0.02630 -0.03186
|
|
224 13F+3 0.01885 0.00000 0.00000 0.00429 -0.10420
|
|
225 13F-3 0.00000 0.00149 0.00650 0.00000 0.00000
|
|
226 14F 0 0.00000 0.03138 -0.57700 0.00000 0.00000
|
|
227 14F+1 -0.48889 0.00000 0.00000 0.00653 -0.01911
|
|
228 14F-1 0.00000 -0.71293 -0.25297 0.00000 0.00000
|
|
229 14F+2 0.00000 -0.47629 -0.30505 0.00000 0.00000
|
|
230 14F-2 0.67617 0.00000 0.00000 -0.32783 0.25828
|
|
231 14F+3 0.23693 0.00000 0.00000 -0.14871 1.05646
|
|
232 14F-3 0.00000 -0.00516 -0.08395 0.00000 0.00000
|
|
233 15G 0 0.00000 -0.01243 -0.00641 0.00000 0.00000
|
|
234 15G+1 0.01170 0.00000 0.00000 0.00040 0.00320
|
|
235 15G-1 0.00000 -0.00096 0.00188 0.00000 0.00000
|
|
236 15G+2 0.00000 -0.01615 -0.00783 0.00000 0.00000
|
|
237 15G-2 0.00961 0.00000 0.00000 0.00319 -0.00799
|
|
238 15G+3 0.02781 0.00000 0.00000 -0.00826 0.00142
|
|
239 15G-3 0.00000 0.00971 0.00340 0.00000 0.00000
|
|
240 15G+4 0.00000 0.01119 -0.00809 0.00000 0.00000
|
|
241 15G-4 -0.00908 0.00000 0.00000 0.00960 -0.01025
|
|
242 4 H 1S -0.00359 0.01256 -0.00187 0.00324 -0.00539
|
|
243 2S -0.35110 -0.13037 0.00235 -0.00407 0.29385
|
|
244 3S -3.11588 -2.18770 -0.00381 0.00660 -2.62394
|
|
245 4S -0.27108 -0.20988 0.66602 -1.15358 -2.24247
|
|
246 5S -0.21405 0.01292 -0.33739 0.58437 -0.11844
|
|
247 6PX 0.00267 -0.01608 -0.03417 0.02865 -0.00890
|
|
248 6PY -0.00222 0.00929 -0.01081 -0.03417 0.00674
|
|
249 6PZ 0.01589 0.00117 0.00433 -0.00751 0.02471
|
|
250 7PX -0.01396 0.10645 0.23507 -0.20390 0.05588
|
|
251 7PY 0.05345 -0.06146 0.06753 0.23507 -0.04378
|
|
252 7PZ -0.08077 -0.01017 -0.02965 0.05135 -0.14138
|
|
253 8PX 1.40328 0.42719 -0.42771 0.56412 0.59652
|
|
254 8PY -1.46535 -0.24664 0.07024 -0.42771 -0.33033
|
|
255 8PZ -0.87201 0.23424 0.04307 -0.07460 -0.36726
|
|
256 9PX 0.73358 0.06479 -0.51751 0.81443 0.19310
|
|
257 9PY -0.71187 -0.03741 0.21686 -0.51751 -0.72417
|
|
258 9PZ -1.15232 1.35355 -0.21197 0.36714 -0.09879
|
|
259 10D 0 0.05081 0.02492 -0.02379 0.04121 -0.00450
|
|
260 10D+1 -0.01342 -0.02287 0.00144 0.00720 -0.05375
|
|
261 10D-1 -0.05176 0.01320 0.00886 0.00144 0.03633
|
|
262 10D+2 -0.00544 0.01686 0.04257 -0.01312 0.02372
|
|
263 10D-2 -0.05951 -0.02920 -0.01312 0.05771 0.00227
|
|
264 11D 0 -0.29467 -0.19245 0.18932 -0.32790 0.00752
|
|
265 11D+1 0.07501 0.27475 -0.02952 -0.01389 0.45775
|
|
266 11D-1 0.32772 -0.15863 -0.04798 -0.02952 -0.28349
|
|
267 11D+2 0.08276 -0.14884 -0.30212 0.10587 -0.24032
|
|
268 11D-2 0.44752 0.25780 0.10587 -0.42436 -0.01278
|
|
269 12D 0 -0.14327 0.89858 -0.22610 0.39162 -0.65202
|
|
270 12D+1 0.87707 -1.07550 0.45855 -0.24914 -0.23569
|
|
271 12D-1 -1.50919 0.62094 0.28035 0.45855 0.03528
|
|
272 12D+2 -0.10094 0.12691 0.20538 -0.37801 0.44584
|
|
273 12D-2 0.52401 -0.21981 -0.37801 0.64188 0.58929
|
|
274 13F 0 -0.00991 -0.00184 -0.02733 0.04734 0.01988
|
|
275 13F+1 -0.02833 0.05248 -0.01203 0.01963 -0.01346
|
|
276 13F-1 0.04385 -0.03030 0.00574 -0.01203 0.00996
|
|
277 13F+2 0.00774 -0.02252 0.02689 -0.00102 -0.02630
|
|
278 13F-2 -0.04509 0.03901 -0.00102 0.02807 0.01370
|
|
279 13F+3 -0.00942 0.00000 -0.00372 -0.00215 0.05210
|
|
280 13F-3 0.00725 0.00149 -0.00325 0.00563 0.04363
|
|
281 14F 0 0.21515 0.03138 0.28850 -0.49969 -0.14866
|
|
282 14F+1 0.42315 -0.61742 0.11237 -0.18809 0.36674
|
|
283 14F-1 -0.52657 0.35647 -0.05834 0.11237 -0.22277
|
|
284 14F+2 -0.01849 0.23814 -0.32213 -0.00986 0.14496
|
|
285 14F-2 0.70819 -0.41248 -0.00986 -0.31075 0.00720
|
|
286 14F+3 -0.11846 0.00000 0.12879 0.07436 -0.52823
|
|
287 14F-3 -0.13183 -0.00516 0.04197 -0.07270 -0.51933
|
|
288 15G 0 0.01506 -0.01243 0.00320 -0.00555 0.00403
|
|
289 15G+1 -0.00705 -0.00084 -0.00064 0.00151 0.00837
|
|
290 15G-1 0.01083 0.00048 0.00077 -0.00064 -0.00299
|
|
291 15G+2 -0.00308 0.00808 0.00044 0.00477 -0.01105
|
|
292 15G-2 0.01496 -0.01399 0.00477 -0.00508 0.01115
|
|
293 15G+3 -0.01391 0.00000 0.00715 0.00413 -0.00071
|
|
294 15G-3 -0.01250 0.00971 -0.00170 0.00295 -0.00805
|
|
295 15G+4 0.00380 -0.00560 -0.00922 -0.00065 0.00526
|
|
296 15G-4 -0.00251 -0.00969 0.00065 0.00847 -0.00114
|
|
297 5 H 1S 0.00359 0.01256 -0.00187 -0.00324 0.00539
|
|
298 2S 0.35110 -0.13037 0.00235 0.00407 -0.29385
|
|
299 3S 3.11588 -2.18770 -0.00381 -0.00660 2.62394
|
|
300 4S 0.27108 -0.20988 0.66602 1.15358 2.24247
|
|
301 5S 0.21405 0.01292 -0.33739 -0.58437 0.11844
|
|
302 6PX 0.00267 0.01608 0.03417 0.02865 -0.00890
|
|
303 6PY 0.00222 0.00929 -0.01081 0.03417 -0.00674
|
|
304 6PZ -0.01589 0.00117 0.00433 0.00751 -0.02471
|
|
305 7PX -0.01396 -0.10645 -0.23507 -0.20390 0.05588
|
|
306 7PY -0.05345 -0.06146 0.06753 -0.23507 0.04378
|
|
307 7PZ 0.08077 -0.01017 -0.02965 -0.05135 0.14138
|
|
308 8PX 1.40328 -0.42719 0.42771 0.56412 0.59652
|
|
309 8PY 1.46535 -0.24664 0.07024 0.42771 0.33033
|
|
310 8PZ 0.87201 0.23424 0.04307 0.07460 0.36726
|
|
311 9PX 0.73358 -0.06479 0.51751 0.81443 0.19310
|
|
312 9PY 0.71187 -0.03741 0.21686 0.51751 0.72417
|
|
313 9PZ 1.15232 1.35355 -0.21197 -0.36714 0.09879
|
|
314 10D 0 -0.05081 0.02492 -0.02379 -0.04121 0.00450
|
|
315 10D+1 -0.01342 0.02287 -0.00144 0.00720 -0.05375
|
|
316 10D-1 0.05176 0.01320 0.00886 -0.00144 -0.03633
|
|
317 10D+2 0.00544 0.01686 0.04257 0.01312 -0.02372
|
|
318 10D-2 -0.05951 0.02920 0.01312 0.05771 0.00227
|
|
319 11D 0 0.29467 -0.19245 0.18932 0.32790 -0.00752
|
|
320 11D+1 0.07501 -0.27475 0.02952 -0.01389 0.45775
|
|
321 11D-1 -0.32772 -0.15863 -0.04798 0.02952 0.28349
|
|
322 11D+2 -0.08276 -0.14884 -0.30212 -0.10587 0.24032
|
|
323 11D-2 0.44752 -0.25780 -0.10587 -0.42436 -0.01278
|
|
324 12D 0 0.14327 0.89858 -0.22610 -0.39162 0.65202
|
|
325 12D+1 0.87707 1.07550 -0.45855 -0.24914 -0.23569
|
|
326 12D-1 1.50919 0.62094 0.28035 -0.45855 -0.03528
|
|
327 12D+2 0.10094 0.12691 0.20538 0.37801 -0.44584
|
|
328 12D-2 0.52401 0.21981 0.37801 0.64188 0.58929
|
|
329 13F 0 0.00991 -0.00184 -0.02733 -0.04734 -0.01988
|
|
330 13F+1 -0.02833 -0.05248 0.01203 0.01963 -0.01346
|
|
331 13F-1 -0.04385 -0.03030 0.00574 0.01203 -0.00996
|
|
332 13F+2 -0.00774 -0.02252 0.02689 0.00102 0.02630
|
|
333 13F-2 -0.04509 -0.03901 0.00102 0.02807 0.01370
|
|
334 13F+3 -0.00942 0.00000 0.00372 -0.00215 0.05210
|
|
335 13F-3 -0.00725 0.00149 -0.00325 -0.00563 -0.04363
|
|
336 14F 0 -0.21515 0.03138 0.28850 0.49969 0.14866
|
|
337 14F+1 0.42315 0.61742 -0.11237 -0.18809 0.36674
|
|
338 14F-1 0.52657 0.35647 -0.05834 -0.11237 0.22277
|
|
339 14F+2 0.01849 0.23814 -0.32213 0.00986 -0.14496
|
|
340 14F-2 0.70819 0.41248 0.00986 -0.31075 0.00720
|
|
341 14F+3 -0.11846 0.00000 -0.12879 0.07436 -0.52823
|
|
342 14F-3 0.13183 -0.00516 0.04197 0.07270 0.51933
|
|
343 15G 0 -0.01506 -0.01243 0.00320 0.00555 -0.00403
|
|
344 15G+1 -0.00705 0.00084 0.00064 0.00151 0.00837
|
|
345 15G-1 -0.01083 0.00048 0.00077 0.00064 0.00299
|
|
346 15G+2 0.00308 0.00808 0.00044 -0.00477 0.01105
|
|
347 15G-2 0.01496 0.01399 -0.00477 -0.00508 0.01115
|
|
348 15G+3 -0.01391 0.00000 -0.00715 0.00413 -0.00071
|
|
349 15G-3 0.01250 0.00971 -0.00170 -0.00295 0.00805
|
|
350 15G+4 -0.00380 -0.00560 -0.00922 0.00065 -0.00526
|
|
351 15G-4 -0.00251 0.00969 -0.00065 0.00847 -0.00114
|
|
171 172 173 174 175
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 5.45853 5.46471 5.57715 5.57715 5.59244
|
|
1 1 C 1S 0.00000 0.00151 0.00000 0.00000 -0.00965
|
|
2 2S 0.00000 0.07462 0.00000 0.00000 0.20789
|
|
3 3S 0.00000 0.51942 0.00000 0.00000 1.53006
|
|
4 4S 0.00000 -3.53928 0.00000 -0.00001 -14.34350
|
|
5 5S 0.00000 6.84998 0.00000 0.00001 24.54614
|
|
6 6S 0.00000 0.40133 0.00000 0.00000 -0.40042
|
|
7 7PX 0.00000 0.00000 -0.02449 0.00000 0.00000
|
|
8 7PY 0.09203 0.00000 0.00000 0.02449 0.00000
|
|
9 7PZ 0.00000 0.01509 0.00000 0.00000 0.12164
|
|
10 8PX 0.00000 0.00000 -0.47932 0.00000 0.00000
|
|
11 8PY 0.05198 0.00000 0.00000 0.47932 0.00000
|
|
12 8PZ 0.00000 0.07278 0.00000 0.00000 1.30990
|
|
13 9PX 0.00000 0.00000 4.57053 0.00000 0.00000
|
|
14 9PY 3.34465 0.00000 0.00000 -4.57053 0.00000
|
|
15 9PZ 0.00000 2.33496 0.00000 0.00000 -4.36647
|
|
16 10PX 0.00000 0.00000 1.70922 0.00000 0.00000
|
|
17 10PY 4.48460 0.00000 0.00000 -1.70922 0.00000
|
|
18 10PZ 0.00000 -3.19833 0.00000 0.00000 0.50258
|
|
19 11PX 0.00000 0.00000 -0.02984 0.00000 0.00000
|
|
20 11PY 0.39008 0.00000 0.00000 0.02984 0.00000
|
|
21 11PZ 0.00000 -0.27424 0.00000 0.00000 0.34299
|
|
22 12D 0 0.00000 0.03223 0.00000 0.00000 -0.04669
|
|
23 12D+1 0.00000 0.00000 0.05785 0.00000 0.00000
|
|
24 12D-1 0.06678 0.00000 0.00000 -0.05785 0.00000
|
|
25 12D+2 -0.05405 0.00000 0.00000 0.03710 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.03710 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.12656 0.00000 0.00000 0.76078
|
|
28 13D+1 0.00000 0.00000 -0.66779 0.00000 0.00000
|
|
29 13D-1 -0.65769 0.00000 0.00000 0.66779 0.00000
|
|
30 13D+2 0.88496 0.00000 0.00000 -0.52685 0.00000
|
|
31 13D-2 0.00000 0.00000 0.52685 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.22995 0.00000 0.00000 -3.71613
|
|
33 14D+1 0.00000 0.00000 -0.91181 0.00000 0.00000
|
|
34 14D-1 0.32339 0.00000 0.00000 0.91181 0.00000
|
|
35 14D+2 -1.12064 0.00000 0.00000 2.60797 0.00000
|
|
36 14D-2 0.00000 0.00000 -2.60797 0.00000 0.00000
|
|
37 15D 0 0.00000 -1.99345 0.00000 0.00000 0.21873
|
|
38 15D+1 0.00000 0.00000 -0.70528 0.00000 0.00000
|
|
39 15D-1 -0.48901 0.00000 0.00000 0.70528 0.00000
|
|
40 15D+2 -0.75946 0.00000 0.00000 -0.01513 0.00000
|
|
41 15D-2 0.00000 0.00000 0.01513 0.00000 0.00000
|
|
42 16F 0 0.00000 -0.04001 0.00000 0.00000 -0.02906
|
|
43 16F+1 0.00000 0.00000 0.00244 0.00000 0.00000
|
|
44 16F-1 0.03154 0.00000 0.00000 -0.00244 0.00000
|
|
45 16F+2 0.06293 0.00000 0.00000 0.06351 0.00000
|
|
46 16F-2 0.00000 0.00000 -0.06351 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.01241 0.00000 0.00000 0.22170
|
|
49 17F 0 0.00000 0.14221 0.00000 0.00000 -0.00184
|
|
50 17F+1 0.00000 0.00000 0.05443 0.00000 0.00000
|
|
51 17F-1 -0.30499 0.00000 0.00000 -0.05443 0.00000
|
|
52 17F+2 -0.63293 0.00000 0.00000 -0.71335 0.00000
|
|
53 17F-2 0.00000 0.00000 0.71335 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.08414 0.00000 0.00000 -1.67485
|
|
56 18F 0 0.00000 0.91968 0.00000 0.00000 2.03862
|
|
57 18F+1 0.00000 0.00000 -2.36553 0.00000 0.00000
|
|
58 18F-1 1.08212 0.00000 0.00000 2.36553 0.00000
|
|
59 18F+2 0.66051 0.00000 0.00000 -0.49995 0.00000
|
|
60 18F-2 0.00000 0.00000 0.49995 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 1.12423 0.00000 0.00000 -3.11774
|
|
63 19G 0 0.00000 0.06003 0.00000 0.00000 -0.03056
|
|
64 19G+1 0.00000 0.00000 0.02531 0.00000 0.00000
|
|
65 19G-1 0.05113 0.00000 0.00000 -0.02531 0.00000
|
|
66 19G+2 0.00625 0.00000 0.00000 0.05351 0.00000
|
|
67 19G-2 0.00000 0.00000 -0.05351 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 -0.00762 0.00000 0.00000 0.06203
|
|
70 19G+4 0.07879 0.00000 0.00000 -0.03293 0.00000
|
|
71 19G-4 0.00000 0.00000 -0.03293 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.43458 0.00000 0.00000 0.47952
|
|
73 20G+1 0.00000 0.00000 -0.03880 0.00000 0.00000
|
|
74 20G-1 -0.39746 0.00000 0.00000 0.03880 0.00000
|
|
75 20G+2 0.20877 0.00000 0.00000 -0.59971 0.00000
|
|
76 20G-2 0.00000 0.00000 0.59971 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 -0.10927 0.00000 0.00000 0.06807
|
|
79 20G+4 0.22374 0.00000 0.00000 0.46516 0.00000
|
|
80 20G-4 0.00000 0.00000 0.46516 0.00000 0.00000
|
|
81 21H 0 0.00000 -0.07173 0.00000 0.00000 -0.06626
|
|
82 21H+1 0.00000 0.00000 0.04223 0.00000 0.00000
|
|
83 21H-1 0.02200 0.00000 0.00000 -0.04223 0.00000
|
|
84 21H+2 0.01166 0.00000 0.00000 0.06753 0.00000
|
|
85 21H-2 0.00000 0.00000 -0.06753 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.03004 0.00000 0.00000 0.03850
|
|
88 21H+4 -0.02539 0.00000 0.00000 -0.07101 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.07101 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 -0.00079 0.00000 0.00000
|
|
91 21H-5 0.11010 0.00000 0.00000 -0.00079 0.00000
|
|
92 2 Cl 1S 0.00000 0.01387 0.00000 0.00000 0.03551
|
|
93 2S 0.00000 -0.00838 0.00000 0.00000 -0.00695
|
|
94 3S 0.00000 0.13983 0.00000 0.00000 0.39075
|
|
95 4S 0.00000 0.19029 0.00000 0.00000 0.66939
|
|
96 5S 0.00000 -0.10584 0.00000 0.00000 0.25467
|
|
97 6S 0.00000 1.31725 0.00000 0.00000 -2.06003
|
|
98 7S 0.00000 -0.29585 0.00000 0.00000 -1.51595
|
|
99 8PX 0.00000 0.00000 0.02135 0.00000 0.00000
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351 15G-4 0.00526 0.00944 -0.00100 0.00565 0.01907
|
|
176 177 178 179 180
|
|
(E)--V (E)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.70870 5.70870 5.75473 5.79295 5.79295
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX -0.08611 0.00000 0.00000 -0.14121 0.00000
|
|
8 7PY 0.00000 0.08611 0.00000 0.00000 -0.14121
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -2.95776 0.00000 0.00000 -3.05536 0.00000
|
|
11 8PY 0.00000 2.95776 0.00000 0.00000 -3.05536
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 14.46004 0.00000 0.00000 25.15496 0.00000
|
|
14 9PY 0.00000 -14.46004 0.00000 0.00000 25.15496
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 7.46526 0.00000 0.00000 11.07630 0.00000
|
|
17 10PY 0.00000 -7.46526 0.00000 0.00000 11.07630
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX -0.14878 0.00000 0.00000 0.01354 0.00000
|
|
20 11PY 0.00000 0.14878 0.00000 0.00000 0.01354
|
|
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 -0.05734 0.00000 0.00000 -0.00245 0.00000
|
|
24 12D-1 0.00000 0.05734 0.00000 0.00000 -0.00245
|
|
25 12D+2 0.00000 0.02648 0.00000 0.00000 -0.01904
|
|
26 12D-2 -0.02648 0.00000 0.00000 -0.01904 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.98159 0.00000 0.00000 0.50722 0.00000
|
|
29 13D-1 0.00000 -0.98159 0.00000 0.00000 0.50722
|
|
30 13D+2 0.00000 -0.61779 0.00000 0.00000 0.75699
|
|
31 13D-2 0.61779 0.00000 0.00000 0.75699 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 -5.61065 0.00000 0.00000 -8.48823 0.00000
|
|
34 14D-1 0.00000 5.61065 0.00000 0.00000 -8.48823
|
|
35 14D+2 0.00000 8.87610 0.00000 0.00000 -12.16126
|
|
36 14D-2 -8.87610 0.00000 0.00000 -12.16126 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 -1.29775 0.00000 0.00000 -2.67362 0.00000
|
|
39 15D-1 0.00000 1.29775 0.00000 0.00000 -2.67362
|
|
40 15D+2 0.00000 2.51077 0.00000 0.00000 -2.67765
|
|
41 15D-2 -2.51077 0.00000 0.00000 -2.67765 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.01046 0.00000 0.00000 0.08356 0.00000
|
|
44 16F-1 0.00000 -0.01046 0.00000 0.00000 0.08356
|
|
45 16F+2 0.00000 0.08508 0.00000 0.00000 -0.17393
|
|
46 16F-2 -0.08508 0.00000 0.00000 -0.17393 0.00000
|
|
47 16F+3 0.00000 0.00000 0.05983 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 -0.23918 0.00000 0.00000 -1.37158 0.00000
|
|
51 17F-1 0.00000 0.23918 0.00000 0.00000 -1.37158
|
|
52 17F+2 0.00000 -0.97463 0.00000 0.00000 2.54695
|
|
53 17F-2 0.97463 0.00000 0.00000 2.54695 0.00000
|
|
54 17F+3 0.00000 0.00000 -0.85958 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 -0.80073 0.00000 0.00000 -0.83684 0.00000
|
|
58 18F-1 0.00000 0.80073 0.00000 0.00000 -0.83684
|
|
59 18F+2 0.00000 -0.35051 0.00000 0.00000 3.29369
|
|
60 18F-2 0.35051 0.00000 0.00000 3.29369 0.00000
|
|
61 18F+3 0.00000 0.00000 3.26753 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.09412 0.00000 0.00000 -0.00423 0.00000
|
|
65 19G-1 0.00000 -0.09412 0.00000 0.00000 -0.00423
|
|
66 19G+2 0.00000 0.00976 0.00000 0.00000 0.02582
|
|
67 19G-2 -0.00976 0.00000 0.00000 0.02582 0.00000
|
|
68 19G+3 0.00000 0.00000 0.09860 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.00960 0.00000 0.00000 0.07963
|
|
71 19G-4 -0.00960 0.00000 0.00000 -0.07963 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 -0.81328 0.00000 0.00000 1.30011 0.00000
|
|
74 20G-1 0.00000 0.81328 0.00000 0.00000 1.30011
|
|
75 20G+2 0.00000 -0.63692 0.00000 0.00000 -0.20030
|
|
76 20G-2 0.63692 0.00000 0.00000 -0.20030 0.00000
|
|
77 20G+3 0.00000 0.00000 -0.72551 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.58184 0.00000 0.00000 0.14770
|
|
80 20G-4 -0.58184 0.00000 0.00000 -0.14770 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.02888 0.00000 0.00000 -0.01846 0.00000
|
|
83 21H-1 0.00000 -0.02888 0.00000 0.00000 -0.01846
|
|
84 21H+2 0.00000 0.07390 0.00000 0.00000 -0.04009
|
|
85 21H-2 -0.07390 0.00000 0.00000 -0.04009 0.00000
|
|
86 21H+3 0.00000 0.00000 -0.10574 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.07605 0.00000 0.00000 -0.03592
|
|
89 21H-4 0.07605 0.00000 0.00000 0.03592 0.00000
|
|
90 21H+5 -0.14332 0.00000 0.00000 -0.05195 0.00000
|
|
91 21H-5 0.00000 -0.14332 0.00000 0.00000 0.05195
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8PX 0.00718 0.00000 0.00000 -0.00185 0.00000
|
|
100 8PY 0.00000 -0.00718 0.00000 0.00000 -0.00185
|
|
101 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 9PX -0.04204 0.00000 0.00000 0.01672 0.00000
|
|
103 9PY 0.00000 0.04204 0.00000 0.00000 0.01672
|
|
104 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 10PX -0.23958 0.00000 0.00000 0.12032 0.00000
|
|
106 10PY 0.00000 0.23958 0.00000 0.00000 0.12032
|
|
107 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 11PX 0.28810 0.00000 0.00000 -0.30895 0.00000
|
|
109 11PY 0.00000 -0.28810 0.00000 0.00000 -0.30895
|
|
110 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 12PX 0.34728 0.00000 0.00000 0.63524 0.00000
|
|
112 12PY 0.00000 -0.34728 0.00000 0.00000 0.63524
|
|
113 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 13PX 0.03132 0.00000 0.00000 0.04187 0.00000
|
|
115 13PY 0.00000 -0.03132 0.00000 0.00000 0.04187
|
|
116 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 14D+1 -0.41932 0.00000 0.00000 -0.57756 0.00000
|
|
119 14D-1 0.00000 0.41932 0.00000 0.00000 -0.57756
|
|
120 14D+2 0.00000 -0.25077 0.00000 0.00000 -0.20756
|
|
121 14D-2 0.25077 0.00000 0.00000 -0.20756 0.00000
|
|
122 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 15D+1 -0.46005 0.00000 0.00000 0.14443 0.00000
|
|
124 15D-1 0.00000 0.46005 0.00000 0.00000 0.14443
|
|
125 15D+2 0.00000 -0.00214 0.00000 0.00000 -0.04208
|
|
126 15D-2 0.00214 0.00000 0.00000 -0.04208 0.00000
|
|
127 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 16D+1 0.20998 0.00000 0.00000 -0.03345 0.00000
|
|
129 16D-1 0.00000 -0.20998 0.00000 0.00000 -0.03345
|
|
130 16D+2 0.00000 0.02167 0.00000 0.00000 0.02499
|
|
131 16D-2 -0.02167 0.00000 0.00000 0.02499 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 17D+1 -0.00030 0.00000 0.00000 0.01741 0.00000
|
|
134 17D-1 0.00000 0.00030 0.00000 0.00000 0.01741
|
|
135 17D+2 0.00000 0.00772 0.00000 0.00000 0.00874
|
|
136 17D-2 -0.00772 0.00000 0.00000 0.00874 0.00000
|
|
137 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 18F+1 0.32815 0.00000 0.00000 0.41597 0.00000
|
|
139 18F-1 0.00000 -0.32815 0.00000 0.00000 0.41597
|
|
140 18F+2 0.00000 0.26729 0.00000 0.00000 0.29883
|
|
141 18F-2 -0.26729 0.00000 0.00000 0.29883 0.00000
|
|
142 18F+3 0.00000 0.00000 -0.16403 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 19F+1 0.38137 0.00000 0.00000 -0.33745 0.00000
|
|
146 19F-1 0.00000 -0.38137 0.00000 0.00000 -0.33745
|
|
147 19F+2 0.00000 -0.11043 0.00000 0.00000 -0.09070
|
|
148 19F-2 0.11043 0.00000 0.00000 -0.09070 0.00000
|
|
149 19F+3 0.00000 0.00000 0.01981 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20F+1 -0.10219 0.00000 0.00000 0.22558 0.00000
|
|
153 20F-1 0.00000 0.10219 0.00000 0.00000 0.22558
|
|
154 20F+2 0.00000 0.12987 0.00000 0.00000 0.07015
|
|
155 20F-2 -0.12987 0.00000 0.00000 0.07015 0.00000
|
|
156 20F+3 0.00000 0.00000 0.03121 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 21G+1 -0.38561 0.00000 0.00000 -0.05178 0.00000
|
|
160 21G-1 0.00000 0.38561 0.00000 0.00000 -0.05178
|
|
161 21G+2 0.00000 -0.15315 0.00000 0.00000 -0.09674
|
|
162 21G-2 0.15315 0.00000 0.00000 -0.09674 0.00000
|
|
163 21G+3 0.00000 0.00000 0.10366 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 21G+4 0.00000 -0.00810 0.00000 0.00000 0.01368
|
|
166 21G-4 -0.00810 0.00000 0.00000 -0.01368 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 22G+1 0.09525 0.00000 0.00000 -0.04304 0.00000
|
|
169 22G-1 0.00000 -0.09525 0.00000 0.00000 -0.04304
|
|
170 22G+2 0.00000 0.02438 0.00000 0.00000 -0.04352
|
|
171 22G-2 -0.02438 0.00000 0.00000 -0.04352 0.00000
|
|
172 22G+3 0.00000 0.00000 0.06702 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 22G+4 0.00000 -0.01470 0.00000 0.00000 0.01580
|
|
175 22G-4 -0.01470 0.00000 0.00000 -0.01580 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 23H+1 -0.08126 0.00000 0.00000 -0.05665 0.00000
|
|
178 23H-1 0.00000 0.08126 0.00000 0.00000 -0.05665
|
|
179 23H+2 0.00000 -0.14215 0.00000 0.00000 -0.06931
|
|
180 23H-2 0.14215 0.00000 0.00000 -0.06931 0.00000
|
|
181 23H+3 0.00000 0.00000 -0.01458 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 23H+4 0.00000 -0.03830 0.00000 0.00000 0.09537
|
|
184 23H-4 -0.03830 0.00000 0.00000 -0.09537 0.00000
|
|
185 23H+5 0.03935 0.00000 0.00000 -0.00430 0.00000
|
|
186 23H-5 0.00000 0.03935 0.00000 0.00000 0.00430
|
|
187 3 H 1S 0.00000 -0.00288 0.00000 0.00000 -0.00251
|
|
188 2S 0.00000 -0.32397 0.00000 0.00000 0.14615
|
|
189 3S 0.00000 14.70429 0.00000 0.00000 -23.89414
|
|
190 4S 0.00000 6.46870 0.00000 0.00000 -11.58955
|
|
191 5S 0.00000 -0.45160 0.00000 0.00000 0.46590
|
|
192 6PX -0.00277 0.00000 0.04524 -0.00013 0.00000
|
|
193 6PY 0.00000 0.00722 0.00000 0.00000 0.03801
|
|
194 6PZ 0.00000 0.01312 0.00000 0.00000 0.01942
|
|
195 7PX -0.01473 0.00000 -0.34133 -0.04327 0.00000
|
|
196 7PY 0.00000 0.02913 0.00000 0.00000 -0.54500
|
|
197 7PZ 0.00000 -0.14617 0.00000 0.00000 -0.09717
|
|
198 8PX 0.45644 0.00000 1.43755 0.92074 0.00000
|
|
199 8PY 0.00000 -6.10398 0.00000 0.00000 11.56290
|
|
200 8PZ 0.00000 2.66424 0.00000 0.00000 -2.58298
|
|
201 9PX 0.26798 0.00000 0.13206 -0.18186 0.00000
|
|
202 9PY 0.00000 -2.28953 0.00000 0.00000 5.56168
|
|
203 9PZ 0.00000 1.10742 0.00000 0.00000 -1.42371
|
|
204 10D 0 0.00000 -0.04958 0.00000 0.00000 -0.09489
|
|
205 10D+1 -0.02135 0.00000 0.11592 0.00612 0.00000
|
|
206 10D-1 0.00000 -0.00931 0.00000 0.00000 -0.03969
|
|
207 10D+2 0.00000 0.05620 0.00000 0.00000 -0.00526
|
|
208 10D-2 0.00602 0.00000 0.05413 0.04638 0.00000
|
|
209 11D 0 0.00000 0.15746 0.00000 0.00000 0.87805
|
|
210 11D+1 0.14945 0.00000 -0.77894 -0.00985 0.00000
|
|
211 11D-1 0.00000 -0.23938 0.00000 0.00000 0.56722
|
|
212 11D+2 0.00000 -0.77894 0.00000 0.00000 0.53889
|
|
213 11D-2 -0.06847 0.00000 -0.36802 -0.35290 0.00000
|
|
214 12D 0 0.00000 0.42453 0.00000 0.00000 1.00678
|
|
215 12D+1 0.80358 0.00000 0.88911 -0.38889 0.00000
|
|
216 12D-1 0.00000 -0.28851 0.00000 0.00000 1.12144
|
|
217 12D+2 0.00000 -0.35590 0.00000 0.00000 1.98804
|
|
218 12D-2 -0.07561 0.00000 0.73758 0.07682 0.00000
|
|
219 13F 0 0.00000 -0.06296 0.00000 0.00000 -0.00715
|
|
220 13F+1 0.00355 0.00000 -0.02230 -0.00777 0.00000
|
|
221 13F-1 0.00000 0.07223 0.00000 0.00000 -0.03670
|
|
222 13F+2 0.00000 -0.07328 0.00000 0.00000 0.03616
|
|
223 13F-2 0.05483 0.00000 -0.00325 -0.06285 0.00000
|
|
224 13F+3 -0.03636 0.00000 -0.06043 -0.02439 0.00000
|
|
225 13F-3 0.00000 0.04302 0.00000 0.00000 -0.06958
|
|
226 14F 0 0.00000 0.57028 0.00000 0.00000 0.36923
|
|
227 14F+1 0.02978 0.00000 0.31296 0.02975 0.00000
|
|
228 14F-1 0.00000 -0.77424 0.00000 0.00000 -0.03577
|
|
229 14F+2 0.00000 0.51170 0.00000 0.00000 -0.01226
|
|
230 14F-2 -0.74128 0.00000 0.05221 0.52340 0.00000
|
|
231 14F+3 0.23781 0.00000 0.74790 0.11557 0.00000
|
|
232 14F-3 0.00000 -0.09854 0.00000 0.00000 0.20413
|
|
233 15G 0 0.00000 0.00270 0.00000 0.00000 -0.00703
|
|
234 15G+1 -0.00332 0.00000 0.00726 -0.00407 0.00000
|
|
235 15G-1 0.00000 -0.01830 0.00000 0.00000 -0.00076
|
|
236 15G+2 0.00000 -0.00608 0.00000 0.00000 -0.00315
|
|
237 15G-2 -0.01474 0.00000 0.00071 0.00404 0.00000
|
|
238 15G+3 -0.00410 0.00000 0.00951 -0.00681 0.00000
|
|
239 15G-3 0.00000 -0.00354 0.00000 0.00000 -0.00072
|
|
240 15G+4 0.00000 -0.00078 0.00000 0.00000 0.01077
|
|
241 15G-4 0.00807 0.00000 -0.01468 0.00338 0.00000
|
|
242 4 H 1S 0.00249 0.00144 0.00000 -0.00218 0.00126
|
|
243 2S 0.28057 0.16199 0.00000 0.12657 -0.07308
|
|
244 3S -12.73429 -7.35214 0.00000 -20.69294 11.94707
|
|
245 4S -5.60206 -3.23435 0.00000 -10.03684 5.79477
|
|
246 5S 0.39110 0.22580 0.00000 0.40348 -0.23295
|
|
247 6PX -0.00611 -0.00193 -0.02262 0.02847 -0.01651
|
|
248 6PY 0.00193 0.00388 -0.03918 -0.01651 0.00940
|
|
249 6PZ -0.01136 -0.00656 0.00000 0.01682 -0.00971
|
|
250 7PX -0.02553 -0.00624 0.17067 -0.41957 0.21726
|
|
251 7PY 0.00624 0.01833 0.29560 0.21726 -0.16870
|
|
252 7PZ 0.12659 0.07308 0.00000 -0.08415 0.04859
|
|
253 8PX 4.69210 2.44546 -0.71878 8.90236 -4.60819
|
|
254 8PY -2.44546 -1.86832 -1.24496 -4.60819 3.58128
|
|
255 8PZ -2.30730 -1.33212 0.00000 -2.23693 1.29149
|
|
256 9PX 1.78414 0.87536 -0.06603 4.12580 -2.48703
|
|
257 9PY -0.87536 -0.77337 -0.11436 -2.48703 1.25402
|
|
258 9PZ -0.95906 -0.55371 0.00000 -1.23297 0.71186
|
|
259 10D 0 0.04294 0.02479 0.00000 -0.08217 0.04744
|
|
260 10D+1 0.00164 0.01327 -0.05796 -0.02824 0.01984
|
|
261 10D-1 -0.01327 0.01368 -0.10039 0.01984 -0.00533
|
|
262 10D+2 0.02694 0.00953 -0.04688 0.02236 0.03347
|
|
263 10D-2 -0.04064 -0.02694 -0.02706 0.00765 0.02236
|
|
264 11D 0 -0.13636 -0.07873 0.00000 0.76042 -0.43903
|
|
265 11D+1 0.21689 0.03894 0.38947 0.42295 -0.24988
|
|
266 11D-1 -0.03894 -0.17193 0.67458 -0.24988 0.13442
|
|
267 11D+2 -0.36694 -0.14338 0.31872 -0.38616 -0.12996
|
|
268 11D-2 0.56709 0.36694 0.18401 0.31594 -0.38616
|
|
269 12D 0 -0.36765 -0.21226 0.00000 0.87190 -0.50339
|
|
270 12D+1 0.41728 -0.22303 -0.44456 0.74386 -0.65400
|
|
271 12D-1 0.22303 -0.67482 -0.77000 -0.65400 -0.01131
|
|
272 12D+2 -0.18685 -0.03227 -0.63876 -0.82758 0.55462
|
|
273 12D-2 0.24802 0.18685 -0.36879 1.51023 -0.82758
|
|
274 13F 0 0.05453 0.03148 0.00000 -0.00619 0.00358
|
|
275 13F+1 -0.05328 -0.03281 0.01115 -0.02947 0.01253
|
|
276 13F-1 0.03281 0.01539 0.01931 0.01253 -0.01500
|
|
277 13F+2 -0.00799 -0.05944 0.00282 -0.04287 -0.03810
|
|
278 13F-2 0.06867 0.00799 0.00163 0.01141 -0.04287
|
|
279 13F+3 0.01818 -0.03149 -0.06043 0.01220 0.02113
|
|
280 13F-3 -0.03726 -0.02151 0.00000 -0.06026 0.03479
|
|
281 14F 0 -0.49388 -0.28514 0.00000 0.31976 -0.18461
|
|
282 14F+1 0.58812 0.32236 -0.15648 -0.01939 0.02837
|
|
283 14F-1 -0.32236 -0.21589 -0.27104 0.02837 0.01337
|
|
284 14F+2 -0.09941 0.68389 -0.04521 0.23195 0.38949
|
|
285 14F-2 -0.56910 0.09941 -0.02610 0.12166 0.23195
|
|
286 14F+3 -0.11891 0.20595 0.74790 -0.05778 -0.10009
|
|
287 14F-3 0.08534 0.04927 0.00000 0.17678 -0.10206
|
|
288 15G 0 -0.00234 -0.00135 0.00000 -0.00609 0.00351
|
|
289 15G+1 0.01290 0.00936 -0.00363 -0.00158 -0.00144
|
|
290 15G-1 -0.00936 -0.00209 -0.00628 -0.00144 -0.00324
|
|
291 15G+2 -0.00902 0.00954 -0.00062 0.00311 0.00224
|
|
292 15G-2 0.00087 0.00902 -0.00036 -0.00135 0.00311
|
|
293 15G+3 0.00205 -0.00355 0.00951 0.00341 0.00590
|
|
294 15G-3 0.00306 0.00177 0.00000 -0.00063 0.00036
|
|
295 15G+4 -0.00383 0.00586 -0.01272 -0.00613 0.00016
|
|
296 15G-4 0.00143 -0.00383 0.00734 -0.00723 0.00613
|
|
297 5 H 1S -0.00249 0.00144 0.00000 0.00218 0.00126
|
|
298 2S -0.28057 0.16199 0.00000 -0.12657 -0.07308
|
|
299 3S 12.73429 -7.35214 0.00000 20.69294 11.94707
|
|
300 4S 5.60206 -3.23435 0.00000 10.03684 5.79477
|
|
301 5S -0.39110 0.22580 0.00000 -0.40348 -0.23295
|
|
302 6PX -0.00611 0.00193 -0.02262 0.02847 0.01651
|
|
303 6PY -0.00193 0.00388 0.03918 0.01651 0.00940
|
|
304 6PZ 0.01136 -0.00656 0.00000 -0.01682 -0.00971
|
|
305 7PX -0.02553 0.00624 0.17067 -0.41957 -0.21726
|
|
306 7PY -0.00624 0.01833 -0.29560 -0.21726 -0.16870
|
|
307 7PZ -0.12659 0.07308 0.00000 0.08415 0.04859
|
|
308 8PX 4.69210 -2.44546 -0.71878 8.90236 4.60819
|
|
309 8PY 2.44546 -1.86832 1.24496 4.60819 3.58128
|
|
310 8PZ 2.30730 -1.33212 0.00000 2.23693 1.29149
|
|
311 9PX 1.78414 -0.87536 -0.06603 4.12580 2.48703
|
|
312 9PY 0.87536 -0.77337 0.11436 2.48703 1.25402
|
|
313 9PZ 0.95906 -0.55371 0.00000 1.23297 0.71186
|
|
314 10D 0 -0.04294 0.02479 0.00000 0.08217 0.04744
|
|
315 10D+1 0.00164 -0.01327 -0.05796 -0.02824 -0.01984
|
|
316 10D-1 0.01327 0.01368 0.10039 -0.01984 -0.00533
|
|
317 10D+2 -0.02694 0.00953 0.04688 -0.02236 0.03347
|
|
318 10D-2 -0.04064 0.02694 -0.02706 0.00765 -0.02236
|
|
319 11D 0 0.13636 -0.07873 0.00000 -0.76042 -0.43903
|
|
320 11D+1 0.21689 -0.03894 0.38947 0.42295 0.24988
|
|
321 11D-1 0.03894 -0.17193 -0.67458 0.24988 0.13442
|
|
322 11D+2 0.36694 -0.14338 -0.31872 0.38616 -0.12996
|
|
323 11D-2 0.56709 -0.36694 0.18401 0.31594 0.38616
|
|
324 12D 0 0.36765 -0.21226 0.00000 -0.87190 -0.50339
|
|
325 12D+1 0.41728 0.22303 -0.44456 0.74386 0.65400
|
|
326 12D-1 -0.22303 -0.67482 0.77000 0.65400 -0.01131
|
|
327 12D+2 0.18685 -0.03227 0.63876 0.82758 0.55462
|
|
328 12D-2 0.24802 -0.18685 -0.36879 1.51023 0.82758
|
|
329 13F 0 -0.05453 0.03148 0.00000 0.00619 0.00358
|
|
330 13F+1 -0.05328 0.03281 0.01115 -0.02947 -0.01253
|
|
331 13F-1 -0.03281 0.01539 -0.01931 -0.01253 -0.01500
|
|
332 13F+2 0.00799 -0.05944 -0.00282 0.04287 -0.03810
|
|
333 13F-2 0.06867 -0.00799 0.00163 0.01141 0.04287
|
|
334 13F+3 0.01818 0.03149 -0.06043 0.01220 -0.02113
|
|
335 13F-3 0.03726 -0.02151 0.00000 0.06026 0.03479
|
|
336 14F 0 0.49388 -0.28514 0.00000 -0.31976 -0.18461
|
|
337 14F+1 0.58812 -0.32236 -0.15648 -0.01939 -0.02837
|
|
338 14F-1 0.32236 -0.21589 0.27104 -0.02837 0.01337
|
|
339 14F+2 0.09941 0.68389 0.04521 -0.23195 0.38949
|
|
340 14F-2 -0.56910 -0.09941 -0.02610 0.12166 -0.23195
|
|
341 14F+3 -0.11891 -0.20595 0.74790 -0.05778 0.10009
|
|
342 14F-3 -0.08534 0.04927 0.00000 -0.17678 -0.10206
|
|
343 15G 0 0.00234 -0.00135 0.00000 0.00609 0.00351
|
|
344 15G+1 0.01290 -0.00936 -0.00363 -0.00158 0.00144
|
|
345 15G-1 0.00936 -0.00209 0.00628 0.00144 -0.00324
|
|
346 15G+2 0.00902 0.00954 0.00062 -0.00311 0.00224
|
|
347 15G-2 0.00087 -0.00902 -0.00036 -0.00135 -0.00311
|
|
348 15G+3 0.00205 0.00355 0.00951 0.00341 -0.00590
|
|
349 15G-3 -0.00306 0.00177 0.00000 0.00063 0.00036
|
|
350 15G+4 0.00383 0.00586 0.01272 0.00613 0.00016
|
|
351 15G-4 0.00143 0.00383 0.00734 -0.00723 -0.00613
|
|
181 182 183 184 185
|
|
(A1)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.81487 6.02512 6.04418 6.04418 6.18494
|
|
1 1 C 1S 0.00386 0.09376 0.00000 0.00000 0.00000
|
|
2 2S -0.17182 -0.34473 0.00000 0.00000 0.00000
|
|
3 3S -1.19458 -0.36056 0.00000 0.00000 0.00000
|
|
4 4S 5.27592 1.74034 0.00000 0.00000 0.00000
|
|
5 5S 2.59913 -3.65809 0.00000 0.00000 0.00000
|
|
6 6S 2.49672 1.97995 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00709 0.00000
|
|
8 7PY 0.00000 0.00000 0.00709 0.00000 0.01155
|
|
9 7PZ -0.10976 0.06689 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.48618 0.00000
|
|
11 8PY 0.00000 0.00000 0.48618 0.00000 -1.19233
|
|
12 8PZ -0.32360 -0.98970 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.21023 0.00000
|
|
14 9PY 0.00000 0.00000 0.21023 0.00000 7.27871
|
|
15 9PZ -2.78971 4.97051 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -1.77609 0.00000
|
|
17 10PY 0.00000 0.00000 -1.77609 0.00000 3.57734
|
|
18 10PZ 1.62967 0.04765 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.12525 0.00000
|
|
20 11PY 0.00000 0.00000 -0.12525 0.00000 0.33159
|
|
21 11PZ -0.03179 0.20645 0.00000 0.00000 0.00000
|
|
22 12D 0 0.04719 -0.02890 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.03506 0.00000
|
|
24 12D-1 0.00000 0.00000 0.03506 0.00000 0.01180
|
|
25 12D+2 0.00000 0.00000 0.01022 0.00000 0.00669
|
|
26 12D-2 0.00000 0.00000 0.00000 0.01022 0.00000
|
|
27 13D 0 -0.28461 -0.19420 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.14078 0.00000
|
|
29 13D-1 0.00000 0.00000 0.14078 0.00000 -0.41812
|
|
30 13D+2 0.00000 0.00000 -0.56365 0.00000 0.62989
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.56365 0.00000
|
|
32 14D 0 2.33850 1.66818 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.51075 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.51075 0.00000 -0.87310
|
|
35 14D+2 0.00000 0.00000 4.65992 0.00000 -4.11818
|
|
36 14D-2 0.00000 0.00000 0.00000 4.65992 0.00000
|
|
37 15D 0 0.14866 0.59383 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 -1.52519 0.00000
|
|
39 15D-1 0.00000 0.00000 -1.52519 0.00000 0.69675
|
|
40 15D+2 0.00000 0.00000 2.32397 0.00000 -2.51454
|
|
41 15D-2 0.00000 0.00000 0.00000 2.32397 0.00000
|
|
42 16F 0 0.07365 0.11287 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 -0.00193 0.00000
|
|
44 16F-1 0.00000 0.00000 -0.00193 0.00000 0.03624
|
|
45 16F+2 0.00000 0.00000 0.03035 0.00000 -0.01344
|
|
46 16F-2 0.00000 0.00000 0.00000 0.03035 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 -0.04970 -0.10486 0.00000 0.00000 0.00000
|
|
49 17F 0 -0.07718 -0.81553 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.01618 0.00000
|
|
51 17F-1 0.00000 0.00000 0.01618 0.00000 -0.54411
|
|
52 17F+2 0.00000 0.00000 0.02791 0.00000 0.48937
|
|
53 17F-2 0.00000 0.00000 0.00000 0.02791 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 -0.75464 0.87247 0.00000 0.00000 0.00000
|
|
56 18F 0 -0.84178 -0.25393 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 -0.44207 0.00000
|
|
58 18F-1 0.00000 0.00000 -0.44207 0.00000 -0.80906
|
|
59 18F+2 0.00000 0.00000 -0.14138 0.00000 1.07206
|
|
60 18F-2 0.00000 0.00000 0.00000 -0.14138 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 -1.53143 1.94251 0.00000 0.00000 0.00000
|
|
63 19G 0 -0.03170 -0.05604 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.02953 0.00000
|
|
65 19G-1 0.00000 0.00000 0.02953 0.00000 -0.00797
|
|
66 19G+2 0.00000 0.00000 0.01228 0.00000 0.02423
|
|
67 19G-2 0.00000 0.00000 0.00000 0.01228 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 -0.00965 -0.04462 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.02480 0.00000 -0.05328
|
|
71 19G-4 0.00000 0.00000 0.00000 0.02480 0.00000
|
|
72 20G 0 -0.46730 0.61080 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 -0.41989 0.00000
|
|
74 20G-1 0.00000 0.00000 -0.41989 0.00000 0.33134
|
|
75 20G+2 0.00000 0.00000 -0.80733 0.00000 -0.03930
|
|
76 20G-2 0.00000 0.00000 0.00000 -0.80733 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.81447 -0.77145 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 1.18939 0.00000 0.99493
|
|
80 20G-4 0.00000 0.00000 0.00000 -1.18939 0.00000
|
|
81 21H 0 0.08406 0.04001 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 -0.03842 0.00000
|
|
83 21H-1 0.00000 0.00000 -0.03842 0.00000 -0.01862
|
|
84 21H+2 0.00000 0.00000 0.01426 0.00000 -0.06480
|
|
85 21H-2 0.00000 0.00000 0.00000 0.01426 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 -0.09775 0.01499 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.03839 0.00000 -0.00085
|
|
89 21H-4 0.00000 0.00000 0.00000 0.03839 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.14222 0.00000
|
|
91 21H-5 0.00000 0.00000 -0.14222 0.00000 0.00654
|
|
92 2 Cl 1S 0.00679 -0.01797 0.00000 0.00000 0.00000
|
|
93 2S -0.01318 0.00025 0.00000 0.00000 0.00000
|
|
94 3S 0.04445 -0.21640 0.00000 0.00000 0.00000
|
|
95 4S -0.14340 -0.51996 0.00000 0.00000 0.00000
|
|
96 5S 0.97255 1.01071 0.00000 0.00000 0.00000
|
|
97 6S -1.33466 -0.93546 0.00000 0.00000 0.00000
|
|
98 7S -0.54369 -1.22721 0.00000 0.00000 0.00000
|
|
99 8PX 0.00000 0.00000 0.00000 0.00521 0.00000
|
|
100 8PY 0.00000 0.00000 0.00521 0.00000 0.00208
|
|
101 8PZ 0.03034 0.00457 0.00000 0.00000 0.00000
|
|
102 9PX 0.00000 0.00000 0.00000 -0.02735 0.00000
|
|
103 9PY 0.00000 0.00000 -0.02735 0.00000 -0.01187
|
|
104 9PZ -0.13401 -0.03263 0.00000 0.00000 0.00000
|
|
105 10PX 0.00000 0.00000 0.00000 -0.14799 0.00000
|
|
106 10PY 0.00000 0.00000 -0.14799 0.00000 -0.08453
|
|
107 10PZ -0.64854 -0.21798 0.00000 0.00000 0.00000
|
|
108 11PX 0.00000 0.00000 0.00000 0.08015 0.00000
|
|
109 11PY 0.00000 0.00000 0.08015 0.00000 0.27940
|
|
110 11PZ 0.63803 0.10974 0.00000 0.00000 0.00000
|
|
111 12PX 0.00000 0.00000 0.00000 0.92700 0.00000
|
|
112 12PY 0.00000 0.00000 0.92700 0.00000 -0.59840
|
|
113 12PZ 0.50067 1.36936 0.00000 0.00000 0.00000
|
|
114 13PX 0.00000 0.00000 0.00000 0.09956 0.00000
|
|
115 13PY 0.00000 0.00000 0.09956 0.00000 -0.12839
|
|
116 13PZ 0.08739 0.22244 0.00000 0.00000 0.00000
|
|
117 14D 0 0.07834 -0.88527 0.00000 0.00000 0.00000
|
|
118 14D+1 0.00000 0.00000 0.00000 -0.64825 0.00000
|
|
119 14D-1 0.00000 0.00000 -0.64825 0.00000 0.48725
|
|
120 14D+2 0.00000 0.00000 -0.18211 0.00000 0.07093
|
|
121 14D-2 0.00000 0.00000 0.00000 -0.18211 0.00000
|
|
122 15D 0 -0.47850 -0.45529 0.00000 0.00000 0.00000
|
|
123 15D+1 0.00000 0.00000 0.00000 -0.34598 0.00000
|
|
124 15D-1 0.00000 0.00000 -0.34598 0.00000 -0.09113
|
|
125 15D+2 0.00000 0.00000 0.05275 0.00000 -0.03014
|
|
126 15D-2 0.00000 0.00000 0.00000 0.05275 0.00000
|
|
127 16D 0 0.26533 0.19175 0.00000 0.00000 0.00000
|
|
128 16D+1 0.00000 0.00000 0.00000 0.16012 0.00000
|
|
129 16D-1 0.00000 0.00000 0.16012 0.00000 0.00573
|
|
130 16D+2 0.00000 0.00000 -0.01713 0.00000 0.00816
|
|
131 16D-2 0.00000 0.00000 0.00000 -0.01713 0.00000
|
|
132 17D 0 0.04556 0.01300 0.00000 0.00000 0.00000
|
|
133 17D+1 0.00000 0.00000 0.00000 0.00324 0.00000
|
|
134 17D-1 0.00000 0.00000 0.00324 0.00000 0.00115
|
|
135 17D+2 0.00000 0.00000 0.00028 0.00000 0.00471
|
|
136 17D-2 0.00000 0.00000 0.00000 0.00028 0.00000
|
|
137 18F 0 -0.04739 0.65275 0.00000 0.00000 0.00000
|
|
138 18F+1 0.00000 0.00000 0.00000 0.16644 0.00000
|
|
139 18F-1 0.00000 0.00000 0.16644 0.00000 -0.26904
|
|
140 18F+2 0.00000 0.00000 0.13604 0.00000 0.04261
|
|
141 18F-2 0.00000 0.00000 0.00000 0.13604 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00405 -0.05177 0.00000 0.00000 0.00000
|
|
144 19F 0 -0.11121 0.02404 0.00000 0.00000 0.00000
|
|
145 19F+1 0.00000 0.00000 0.00000 0.30130 0.00000
|
|
146 19F-1 0.00000 0.00000 0.30130 0.00000 0.18374
|
|
147 19F+2 0.00000 0.00000 -0.08424 0.00000 -0.08313
|
|
148 19F-2 0.00000 0.00000 0.00000 -0.08424 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.02593 -0.01533 0.00000 0.00000 0.00000
|
|
151 20F 0 0.27001 0.20699 0.00000 0.00000 0.00000
|
|
152 20F+1 0.00000 0.00000 0.00000 -0.05961 0.00000
|
|
153 20F-1 0.00000 0.00000 -0.05961 0.00000 -0.19212
|
|
154 20F+2 0.00000 0.00000 0.03887 0.00000 0.06274
|
|
155 20F-2 0.00000 0.00000 0.00000 0.03887 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 -0.03152 0.02611 0.00000 0.00000 0.00000
|
|
158 21G 0 -0.00647 -0.36756 0.00000 0.00000 0.00000
|
|
159 21G+1 0.00000 0.00000 0.00000 -0.20957 0.00000
|
|
160 21G-1 0.00000 0.00000 -0.20957 0.00000 0.09024
|
|
161 21G+2 0.00000 0.00000 0.02172 0.00000 0.03077
|
|
162 21G-2 0.00000 0.00000 0.00000 0.02172 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00798 0.02036 0.00000 0.00000 0.00000
|
|
165 21G+4 0.00000 0.00000 -0.01827 0.00000 -0.01283
|
|
166 21G-4 0.00000 0.00000 0.00000 0.01827 0.00000
|
|
167 22G 0 0.05472 0.03165 0.00000 0.00000 0.00000
|
|
168 22G+1 0.00000 0.00000 0.00000 0.20408 0.00000
|
|
169 22G-1 0.00000 0.00000 0.20408 0.00000 -0.00739
|
|
170 22G+2 0.00000 0.00000 -0.05781 0.00000 -0.11976
|
|
171 22G-2 0.00000 0.00000 0.00000 -0.05781 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 -0.00686 0.01711 0.00000 0.00000 0.00000
|
|
174 22G+4 0.00000 0.00000 -0.00610 0.00000 0.01851
|
|
175 22G-4 0.00000 0.00000 0.00000 0.00610 0.00000
|
|
176 23H 0 -0.03525 -0.13960 0.00000 0.00000 0.00000
|
|
177 23H+1 0.00000 0.00000 0.00000 -0.15979 0.00000
|
|
178 23H-1 0.00000 0.00000 -0.15979 0.00000 -0.02445
|
|
179 23H+2 0.00000 0.00000 0.14841 0.00000 0.22341
|
|
180 23H-2 0.00000 0.00000 0.00000 0.14841 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.16341 -0.25854 0.00000 0.00000 0.00000
|
|
183 23H+4 0.00000 0.00000 -0.33921 0.00000 -0.63407
|
|
184 23H-4 0.00000 0.00000 0.00000 0.33921 0.00000
|
|
185 23H+5 0.00000 0.00000 0.00000 -0.10924 0.00000
|
|
186 23H-5 0.00000 0.00000 0.10924 0.00000 -0.08458
|
|
187 3 H 1S 0.00645 -0.00383 0.00197 0.00000 0.01473
|
|
188 2S -0.24520 0.36688 -0.18557 0.00000 -0.36184
|
|
189 3S -0.75320 4.15073 2.63259 0.00000 -6.90055
|
|
190 4S -1.49784 -1.85419 1.63782 0.00000 -3.59782
|
|
191 5S -0.10504 0.06049 -0.04768 0.00000 -0.04829
|
|
192 6PX 0.00000 0.00000 0.00000 -0.07842 0.00000
|
|
193 6PY 0.03039 0.08745 0.03287 0.00000 -0.02454
|
|
194 6PZ -0.01485 0.02836 0.03906 0.00000 -0.02518
|
|
195 7PX 0.00000 0.00000 0.00000 0.68897 0.00000
|
|
196 7PY -0.32199 -0.64090 -0.28240 0.00000 0.15611
|
|
197 7PZ 0.10853 -0.21595 -0.32470 0.00000 0.22988
|
|
198 8PX 0.00000 0.00000 0.00000 -2.50801 0.00000
|
|
199 8PY 1.23501 -1.23342 -0.43467 0.00000 2.68091
|
|
200 8PZ 0.19713 0.28080 0.98440 0.00000 -1.64051
|
|
201 9PX 0.00000 0.00000 0.00000 -1.64109 0.00000
|
|
202 9PY 0.78273 0.90636 0.06658 0.00000 0.98774
|
|
203 9PZ -0.57689 -0.24604 1.34885 0.00000 -1.45301
|
|
204 10D 0 -0.00698 0.07439 0.09579 0.00000 -0.00892
|
|
205 10D+1 0.00000 0.00000 0.00000 0.09258 0.00000
|
|
206 10D-1 0.03754 -0.00312 -0.00558 0.00000 0.01029
|
|
207 10D+2 -0.03790 0.08988 -0.04460 0.00000 -0.02555
|
|
208 10D-2 0.00000 0.00000 0.00000 0.02436 0.00000
|
|
209 11D 0 0.07793 -0.66648 -0.71964 0.00000 0.17424
|
|
210 11D+1 0.00000 0.00000 0.00000 -0.68844 0.00000
|
|
211 11D-1 -0.34200 -0.08059 -0.03852 0.00000 0.06164
|
|
212 11D+2 0.22576 -0.89986 0.22915 0.00000 0.39200
|
|
213 11D-2 0.00000 0.00000 0.00000 -0.09730 0.00000
|
|
214 12D 0 -0.30096 0.52016 0.92464 0.00000 -0.29283
|
|
215 12D+1 0.00000 0.00000 0.00000 -0.85142 0.00000
|
|
216 12D-1 0.00630 0.50064 -0.47018 0.00000 0.73132
|
|
217 12D+2 1.52453 0.32993 0.34306 0.00000 0.23134
|
|
218 12D-2 0.00000 0.00000 0.00000 1.46924 0.00000
|
|
219 13F 0 0.02905 -0.01556 -0.01144 0.00000 0.01564
|
|
220 13F+1 0.00000 0.00000 0.00000 0.03738 0.00000
|
|
221 13F-1 -0.03008 -0.00104 -0.00363 0.00000 0.00908
|
|
222 13F+2 -0.00300 -0.00063 -0.02187 0.00000 0.01476
|
|
223 13F-2 0.00000 0.00000 0.00000 -0.03499 0.00000
|
|
224 13F+3 0.00000 0.00000 0.00000 0.04328 0.00000
|
|
225 13F-3 0.08023 -0.00619 0.02470 0.00000 -0.00984
|
|
226 14F 0 -0.34674 0.20487 0.00351 0.00000 -0.07660
|
|
227 14F+1 0.00000 0.00000 0.00000 -0.34437 0.00000
|
|
228 14F-1 0.07901 0.11754 -0.16219 0.00000 0.02718
|
|
229 14F+2 0.02140 0.00155 0.08429 0.00000 0.04707
|
|
230 14F-2 0.00000 0.00000 0.00000 0.80406 0.00000
|
|
231 14F+3 0.00000 0.00000 0.00000 0.09254 0.00000
|
|
232 14F-3 -1.10349 0.21825 -0.39940 0.00000 -0.02278
|
|
233 15G 0 -0.00199 -0.00013 -0.00622 0.00000 0.00974
|
|
234 15G+1 0.00000 0.00000 0.00000 0.00315 0.00000
|
|
235 15G-1 -0.00744 -0.00412 0.00175 0.00000 0.00133
|
|
236 15G+2 -0.00681 -0.00305 -0.01253 0.00000 0.00711
|
|
237 15G-2 0.00000 0.00000 0.00000 -0.00137 0.00000
|
|
238 15G+3 0.00000 0.00000 0.00000 0.01862 0.00000
|
|
239 15G-3 -0.00474 -0.01097 0.00001 0.00000 -0.00159
|
|
240 15G+4 -0.01797 -0.00256 -0.01048 0.00000 -0.00403
|
|
241 15G-4 0.00000 0.00000 0.00000 -0.01487 0.00000
|
|
242 4 H 1S 0.00645 -0.00383 -0.00099 0.00171 -0.00736
|
|
243 2S -0.24520 0.36688 0.09279 -0.16071 0.18092
|
|
244 3S -0.75320 4.15073 -1.31630 2.27989 3.45028
|
|
245 4S -1.49784 -1.85419 -0.81891 1.41839 1.79891
|
|
246 5S -0.10504 0.06049 0.02384 -0.04130 0.02415
|
|
247 6PX 0.02632 0.07573 -0.04819 0.00505 0.05213
|
|
248 6PY -0.01519 -0.04372 -0.05060 -0.04819 0.06575
|
|
249 6PZ -0.01485 0.02836 -0.01953 0.03383 0.01259
|
|
250 7PX -0.27886 -0.55504 0.42062 -0.03955 -0.39447
|
|
251 7PY 0.16100 0.32045 0.44613 0.42062 -0.52714
|
|
252 7PZ 0.10853 -0.21595 0.16235 -0.28120 -0.11494
|
|
253 8PX 1.06955 -1.06818 -0.89779 -0.95300 -0.94506
|
|
254 8PY -0.61751 0.61671 -1.98968 -0.89779 1.04402
|
|
255 8PZ 0.19713 0.28080 -0.49220 0.85252 0.82025
|
|
256 9PX 0.67786 0.78493 -0.73944 -0.36033 0.04797
|
|
257 9PY -0.39137 -0.45318 -1.21417 -0.73944 1.07082
|
|
258 9PZ -0.57689 -0.24604 -0.67442 1.16814 0.72651
|
|
259 10D 0 -0.00698 0.07439 -0.04790 0.08296 0.00446
|
|
260 10D+1 0.03251 -0.00270 0.04251 0.01896 0.01087
|
|
261 10D-1 -0.01877 0.00156 0.06804 0.04251 0.02912
|
|
262 10D+2 0.01895 -0.04494 0.00712 0.02986 -0.07276
|
|
263 10D-2 -0.03282 0.07784 0.02986 -0.02736 -0.02726
|
|
264 11D 0 0.07793 -0.66648 0.35982 -0.62323 -0.08712
|
|
265 11D+1 -0.29618 -0.06980 -0.28142 -0.20100 -0.13944
|
|
266 11D-1 0.17100 0.04030 -0.52596 -0.28142 -0.17987
|
|
267 11D+2 -0.11288 0.44993 -0.01569 -0.14136 0.64714
|
|
268 11D-2 0.19552 -0.77930 -0.14136 0.14754 0.14730
|
|
269 12D 0 -0.30096 0.52016 -0.46232 0.80076 0.14642
|
|
270 12D+1 0.00546 0.43357 -0.16508 -0.56549 -0.44177
|
|
271 12D-1 -0.00315 -0.25032 -0.75611 -0.16508 -0.03384
|
|
272 12D+2 -0.76227 -0.16497 1.18769 0.48765 -0.56109
|
|
273 12D-2 1.32028 0.28573 0.48765 0.62461 -0.45751
|
|
274 13F 0 0.02905 -0.01556 0.00572 -0.00991 -0.00782
|
|
275 13F+1 -0.02605 -0.00090 0.01776 0.00662 -0.00014
|
|
276 13F-1 0.01504 0.00052 0.02712 0.01776 0.00883
|
|
277 13F+2 0.00150 0.00032 -0.03171 -0.00568 -0.01324
|
|
278 13F-2 -0.00260 -0.00055 -0.00568 -0.02515 -0.01617
|
|
279 13F+3 0.00000 0.00000 -0.03748 -0.02164 0.00967
|
|
280 13F-3 0.08023 -0.00619 -0.01235 0.02139 0.00492
|
|
281 14F 0 -0.34674 0.20487 -0.00175 0.00304 0.03830
|
|
282 14F+1 0.06843 0.10180 -0.07889 -0.20773 -0.08007
|
|
283 14F-1 -0.03951 -0.05877 -0.29882 -0.07889 -0.11151
|
|
284 14F+2 -0.01070 -0.00077 0.62412 0.31167 0.24011
|
|
285 14F-2 0.01853 0.00134 0.31167 0.26423 0.11145
|
|
286 14F+3 0.00000 0.00000 -0.08014 -0.04627 -0.00529
|
|
287 14F-3 -1.10349 0.21825 0.19970 -0.34589 0.01139
|
|
288 15G 0 -0.00199 -0.00013 0.00311 -0.00539 -0.00487
|
|
289 15G+1 -0.00645 -0.00357 0.00060 0.00210 0.00031
|
|
290 15G-1 0.00372 0.00206 0.00280 0.00060 0.00187
|
|
291 15G+2 0.00340 0.00152 -0.00416 0.00483 0.00809
|
|
292 15G-2 -0.00590 -0.00264 0.00483 -0.00974 0.00057
|
|
293 15G+3 0.00000 0.00000 -0.01612 -0.00931 0.00244
|
|
294 15G-3 -0.00474 -0.01097 0.00000 0.00001 0.00080
|
|
295 15G+4 0.00898 0.00128 0.00853 0.01098 -0.01015
|
|
296 15G-4 0.01556 0.00222 -0.01098 0.00414 0.00354
|
|
297 5 H 1S 0.00645 -0.00383 -0.00099 -0.00171 -0.00736
|
|
298 2S -0.24520 0.36688 0.09279 0.16071 0.18092
|
|
299 3S -0.75320 4.15073 -1.31630 -2.27989 3.45028
|
|
300 4S -1.49784 -1.85419 -0.81891 -1.41839 1.79891
|
|
301 5S -0.10504 0.06049 0.02384 0.04130 0.02415
|
|
302 6PX -0.02632 -0.07573 0.04819 0.00505 -0.05213
|
|
303 6PY -0.01519 -0.04372 -0.05060 0.04819 0.06575
|
|
304 6PZ -0.01485 0.02836 -0.01953 -0.03383 0.01259
|
|
305 7PX 0.27886 0.55504 -0.42062 -0.03955 0.39447
|
|
306 7PY 0.16100 0.32045 0.44613 -0.42062 -0.52714
|
|
307 7PZ 0.10853 -0.21595 0.16235 0.28120 -0.11494
|
|
308 8PX -1.06955 1.06818 0.89779 -0.95300 0.94506
|
|
309 8PY -0.61751 0.61671 -1.98968 0.89779 1.04402
|
|
310 8PZ 0.19713 0.28080 -0.49220 -0.85252 0.82025
|
|
311 9PX -0.67786 -0.78493 0.73944 -0.36033 -0.04797
|
|
312 9PY -0.39137 -0.45318 -1.21417 0.73944 1.07082
|
|
313 9PZ -0.57689 -0.24604 -0.67442 -1.16814 0.72651
|
|
314 10D 0 -0.00698 0.07439 -0.04790 -0.08296 0.00446
|
|
315 10D+1 -0.03251 0.00270 -0.04251 0.01896 -0.01087
|
|
316 10D-1 -0.01877 0.00156 0.06804 -0.04251 0.02912
|
|
317 10D+2 0.01895 -0.04494 0.00712 -0.02986 -0.07276
|
|
318 10D-2 0.03282 -0.07784 -0.02986 -0.02736 0.02726
|
|
319 11D 0 0.07793 -0.66648 0.35982 0.62323 -0.08712
|
|
320 11D+1 0.29618 0.06980 0.28142 -0.20100 0.13944
|
|
321 11D-1 0.17100 0.04030 -0.52596 0.28142 -0.17987
|
|
322 11D+2 -0.11288 0.44993 -0.01569 0.14136 0.64714
|
|
323 11D-2 -0.19552 0.77930 0.14136 0.14754 -0.14730
|
|
324 12D 0 -0.30096 0.52016 -0.46232 -0.80076 0.14642
|
|
325 12D+1 -0.00546 -0.43357 0.16508 -0.56549 0.44177
|
|
326 12D-1 -0.00315 -0.25032 -0.75611 0.16508 -0.03384
|
|
327 12D+2 -0.76227 -0.16497 1.18769 -0.48765 -0.56109
|
|
328 12D-2 -1.32028 -0.28573 -0.48765 0.62461 0.45751
|
|
329 13F 0 0.02905 -0.01556 0.00572 0.00991 -0.00782
|
|
330 13F+1 0.02605 0.00090 -0.01776 0.00662 0.00014
|
|
331 13F-1 0.01504 0.00052 0.02712 -0.01776 0.00883
|
|
332 13F+2 0.00150 0.00032 -0.03171 0.00568 -0.01324
|
|
333 13F-2 0.00260 0.00055 0.00568 -0.02515 0.01617
|
|
334 13F+3 0.00000 0.00000 0.03748 -0.02164 -0.00967
|
|
335 13F-3 0.08023 -0.00619 -0.01235 -0.02139 0.00492
|
|
336 14F 0 -0.34674 0.20487 -0.00175 -0.00304 0.03830
|
|
337 14F+1 -0.06843 -0.10180 0.07889 -0.20773 0.08007
|
|
338 14F-1 -0.03951 -0.05877 -0.29882 0.07889 -0.11151
|
|
339 14F+2 -0.01070 -0.00077 0.62412 -0.31167 0.24011
|
|
340 14F-2 -0.01853 -0.00134 -0.31167 0.26423 -0.11145
|
|
341 14F+3 0.00000 0.00000 0.08014 -0.04627 0.00529
|
|
342 14F-3 -1.10349 0.21825 0.19970 0.34589 0.01139
|
|
343 15G 0 -0.00199 -0.00013 0.00311 0.00539 -0.00487
|
|
344 15G+1 0.00645 0.00357 -0.00060 0.00210 -0.00031
|
|
345 15G-1 0.00372 0.00206 0.00280 -0.00060 0.00187
|
|
346 15G+2 0.00340 0.00152 -0.00416 -0.00483 0.00809
|
|
347 15G-2 0.00590 0.00264 -0.00483 -0.00974 -0.00057
|
|
348 15G+3 0.00000 0.00000 0.01612 -0.00931 -0.00244
|
|
349 15G-3 -0.00474 -0.01097 0.00000 -0.00001 0.00080
|
|
350 15G+4 0.00898 0.00128 0.00853 -0.01098 -0.01015
|
|
351 15G-4 -0.01556 -0.00222 0.01098 0.00414 -0.00354
|
|
186 187 188 189 190
|
|
(E)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 6.18494 6.25034 6.25034 6.31489 6.31586
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.05686 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.16230 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.54185 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -8.14605 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 13.81571 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.80157 0.00000
|
|
7 7PX 0.01155 0.00000 0.00824 0.00000 -0.01335
|
|
8 7PY 0.00000 -0.00824 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.01838 0.00000
|
|
10 8PX -1.19233 0.00000 0.09003 0.00000 -0.59615
|
|
11 8PY 0.00000 -0.09003 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.64714 0.00000
|
|
13 9PX 7.27871 0.00000 -0.15201 0.00000 -0.04489
|
|
14 9PY 0.00000 0.15201 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.18339 0.00000
|
|
16 10PX 3.57734 0.00000 -0.16143 0.00000 2.33329
|
|
17 10PY 0.00000 0.16143 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 1.09355 0.00000
|
|
19 11PX 0.33159 0.00000 -0.02138 0.00000 -0.10306
|
|
20 11PY 0.00000 0.02138 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.01768 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.03235 0.00000
|
|
23 12D+1 0.01180 0.00000 0.00523 0.00000 -0.01124
|
|
24 12D-1 0.00000 -0.00523 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.00108 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00669 0.00000 0.00108 0.00000 -0.03331
|
|
27 13D 0 0.00000 0.00000 0.00000 0.60546 0.00000
|
|
28 13D+1 -0.41812 0.00000 0.05846 0.00000 0.36930
|
|
29 13D-1 0.00000 -0.05846 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.16400 0.00000 0.00000 0.00000
|
|
31 13D-2 0.62989 0.00000 -0.16400 0.00000 0.20895
|
|
32 14D 0 0.00000 0.00000 0.00000 -2.20775 0.00000
|
|
33 14D+1 -0.87310 0.00000 -0.18038 0.00000 -1.28259
|
|
34 14D-1 0.00000 0.18038 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.77466 0.00000 0.00000 0.00000
|
|
36 14D-2 -4.11818 0.00000 0.77466 0.00000 -1.70973
|
|
37 15D 0 0.00000 0.00000 0.00000 -0.07849 0.00000
|
|
38 15D+1 0.69675 0.00000 -0.40997 0.00000 -0.16229
|
|
39 15D-1 0.00000 0.40997 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 -0.65975 0.00000 0.00000 0.00000
|
|
41 15D-2 -2.51454 0.00000 0.65975 0.00000 -0.61655
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.01502 0.00000
|
|
43 16F+1 0.03624 0.00000 0.00489 0.00000 0.02803
|
|
44 16F-1 0.00000 -0.00489 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00170 0.00000 0.00000 0.00000
|
|
46 16F-2 -0.01344 0.00000 -0.00170 0.00000 -0.04989
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.02307 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.27890 0.00000
|
|
50 17F+1 -0.54411 0.00000 -0.00381 0.00000 0.01686
|
|
51 17F-1 0.00000 0.00381 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.03909 0.00000 0.00000 0.00000
|
|
53 17F-2 0.48937 0.00000 -0.03909 0.00000 -0.07605
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.07286 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.85709 0.00000
|
|
57 18F+1 -0.80906 0.00000 0.06547 0.00000 0.98004
|
|
58 18F-1 0.00000 -0.06547 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00516 0.00000 0.00000 0.00000
|
|
60 18F-2 1.07206 0.00000 -0.00516 0.00000 0.27920
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -1.78828 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.05597 0.00000
|
|
64 19G+1 -0.00797 0.00000 0.00032 0.00000 -0.01565
|
|
65 19G-1 0.00000 -0.00032 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00542 0.00000 0.00000 0.00000
|
|
67 19G-2 0.02423 0.00000 -0.00542 0.00000 -0.04768
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.05950 0.00000
|
|
70 19G+4 0.00000 -0.00725 0.00000 0.00000 0.00000
|
|
71 19G-4 0.05328 0.00000 -0.00725 0.00000 -0.01280
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329 13F 0 -0.01355 -0.00224 0.00389 0.02223 -0.00290
|
|
330 13F+1 0.00900 0.00008 -0.00005 -0.00540 -0.01420
|
|
331 13F-1 0.00014 -0.00004 -0.00008 -0.00312 0.00464
|
|
332 13F+2 0.01617 0.00202 -0.00114 -0.00907 -0.00559
|
|
333 13F-2 0.00543 0.00114 -0.00333 -0.01571 0.01557
|
|
334 13F+3 0.00558 -0.00498 -0.00287 0.00000 0.00734
|
|
335 13F-3 0.00853 0.00005 -0.00009 -0.04042 0.02002
|
|
336 14F 0 0.06633 0.02318 -0.04014 -0.25998 0.08950
|
|
337 14F+1 -0.01905 0.02035 -0.04115 -0.16968 0.09655
|
|
338 14F-1 0.08007 0.01765 -0.02035 -0.09796 -0.05770
|
|
339 14F+2 -0.11145 -0.04619 -0.02379 0.05662 0.08819
|
|
340 14F-2 0.11142 0.02379 0.01871 0.09808 -0.32225
|
|
341 14F+3 -0.00306 -0.01042 -0.00602 0.00000 -0.02576
|
|
342 14F-3 0.01972 0.00114 -0.00198 0.54155 -0.25007
|
|
343 15G 0 -0.00843 -0.00098 0.00171 0.00997 0.00598
|
|
344 15G+1 0.00151 0.00014 -0.00040 0.00050 0.00373
|
|
345 15G-1 -0.00031 0.00023 -0.00014 0.00029 0.00417
|
|
346 15G+2 -0.00057 0.00102 -0.00060 -0.00549 0.00118
|
|
347 15G-2 0.00744 0.00060 -0.00171 -0.00950 -0.00080
|
|
348 15G+3 0.00141 -0.00156 -0.00090 0.00000 0.00343
|
|
349 15G-3 0.00138 0.00025 -0.00043 0.00511 -0.00672
|
|
350 15G+4 0.00354 -0.00322 -0.00201 -0.00063 0.00064
|
|
351 15G-4 0.00607 -0.00201 -0.00090 0.00109 -0.00456
|
|
191 192 193 194 195
|
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 6.31586 6.35832 6.39416 6.39536 6.39536
|
|
1 1 C 1S 0.00000 0.00000 0.02067 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.03954 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.36322 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -4.85569 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 11.05676 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 2.95538 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.00293 0.00000
|
|
8 7PY -0.01335 0.00000 0.00000 0.00000 -0.00293
|
|
9 7PZ 0.00000 0.00000 -0.01478 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.75324 0.00000
|
|
11 8PY -0.59615 0.00000 0.00000 0.00000 -0.75324
|
|
12 8PZ 0.00000 0.00000 0.37670 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 4.46722 0.00000
|
|
14 9PY -0.04489 0.00000 0.00000 0.00000 4.46722
|
|
15 9PZ 0.00000 0.00000 -0.49488 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 3.09020 0.00000
|
|
17 10PY 2.33329 0.00000 0.00000 0.00000 3.09020
|
|
18 10PZ 0.00000 0.00000 1.17891 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.04276 0.00000
|
|
20 11PY -0.10306 0.00000 0.00000 0.00000 -0.04276
|
|
21 11PZ 0.00000 0.00000 0.10756 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.00762 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.01037 0.00000
|
|
24 12D-1 -0.01124 0.00000 0.00000 0.00000 0.01037
|
|
25 12D+2 -0.03331 0.00000 0.00000 0.00000 0.01066
|
|
26 12D-2 0.00000 0.00000 0.00000 0.01066 0.00000
|
|
27 13D 0 0.00000 0.00000 0.21883 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.13408 0.00000
|
|
29 13D-1 0.36930 0.00000 0.00000 0.00000 0.13408
|
|
30 13D+2 0.20895 0.00000 0.00000 0.00000 0.00444
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00444 0.00000
|
|
32 14D 0 0.00000 0.00000 -1.24083 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -1.17773 0.00000
|
|
34 14D-1 -1.28259 0.00000 0.00000 0.00000 -1.17773
|
|
35 14D+2 -1.70973 0.00000 0.00000 0.00000 -2.33826
|
|
36 14D-2 0.00000 0.00000 0.00000 -2.33826 0.00000
|
|
37 15D 0 0.00000 0.00000 -0.12858 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 -0.24411 0.00000
|
|
39 15D-1 -0.16229 0.00000 0.00000 0.00000 -0.24411
|
|
40 15D+2 -0.61655 0.00000 0.00000 0.00000 -0.76890
|
|
41 15D-2 0.00000 0.00000 0.00000 -0.76890 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.01685 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.06174 0.00000
|
|
44 16F-1 0.02803 0.00000 0.00000 0.00000 0.06174
|
|
45 16F+2 -0.04989 0.00000 0.00000 0.00000 -0.00880
|
|
46 16F-2 0.00000 0.00000 0.00000 -0.00880 0.00000
|
|
47 16F+3 0.00000 0.02446 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.02214 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.27408 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 -0.45883 0.00000
|
|
51 17F-1 0.01686 0.00000 0.00000 0.00000 -0.45883
|
|
52 17F+2 -0.07605 0.00000 0.00000 0.00000 0.07020
|
|
53 17F-2 0.00000 0.00000 0.00000 0.07020 0.00000
|
|
54 17F+3 0.00000 -0.35595 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.15386 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.51501 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 -0.18802 0.00000
|
|
58 18F-1 0.98004 0.00000 0.00000 0.00000 -0.18802
|
|
59 18F+2 0.27920 0.00000 0.00000 0.00000 0.71663
|
|
60 18F-2 0.00000 0.00000 0.00000 0.71663 0.00000
|
|
61 18F+3 0.00000 -0.01743 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -1.07166 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.02818 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 -0.04467 0.00000
|
|
65 19G-1 -0.01565 0.00000 0.00000 0.00000 -0.04467
|
|
66 19G+2 -0.04768 0.00000 0.00000 0.00000 -0.01165
|
|
67 19G-2 0.00000 0.00000 0.00000 -0.01165 0.00000
|
|
68 19G+3 0.00000 0.01605 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.02473 0.00000 0.00000
|
|
70 19G+4 0.01280 0.00000 0.00000 0.00000 -0.02920
|
|
71 19G-4 0.00000 0.00000 0.00000 0.02920 0.00000
|
|
72 20G 0 0.00000 0.00000 -0.01737 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.56793 0.00000
|
|
74 20G-1 0.15719 0.00000 0.00000 0.00000 0.56793
|
|
75 20G+2 0.37533 0.00000 0.00000 0.00000 0.19743
|
|
76 20G-2 0.00000 0.00000 0.00000 0.19743 0.00000
|
|
77 20G+3 0.00000 0.16018 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.02157 0.00000 0.00000
|
|
79 20G+4 -0.81754 0.00000 0.00000 0.00000 0.34218
|
|
80 20G-4 0.00000 0.00000 0.00000 -0.34218 0.00000
|
|
81 21H 0 0.00000 0.00000 0.02619 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 -0.13552 0.00000
|
|
83 21H-1 -0.03538 0.00000 0.00000 0.00000 -0.13552
|
|
84 21H+2 0.07503 0.00000 0.00000 0.00000 0.02398
|
|
85 21H-2 0.00000 0.00000 0.00000 0.02398 0.00000
|
|
86 21H+3 0.00000 -0.02127 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.04183 0.00000 0.00000
|
|
88 21H+4 -0.01119 0.00000 0.00000 0.00000 0.02710
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.02710 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 -0.03572 0.00000
|
|
91 21H-5 0.07590 0.00000 0.00000 0.00000 0.03572
|
|
92 2 Cl 1S 0.00000 0.00000 0.02112 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 -0.00818 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.23519 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.34194 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.47180 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 -1.44676 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 -1.19411 0.00000 0.00000
|
|
99 8PX 0.00000 0.00000 0.00000 0.00480 0.00000
|
|
100 8PY 0.00153 0.00000 0.00000 0.00000 0.00480
|
|
101 8PZ 0.00000 0.00000 0.01649 0.00000 0.00000
|
|
102 9PX 0.00000 0.00000 0.00000 -0.02227 0.00000
|
|
103 9PY -0.00688 0.00000 0.00000 0.00000 -0.02227
|
|
104 9PZ 0.00000 0.00000 -0.07457 0.00000 0.00000
|
|
105 10PX 0.00000 0.00000 0.00000 -0.13428 0.00000
|
|
106 10PY -0.04180 0.00000 0.00000 0.00000 -0.13428
|
|
107 10PZ 0.00000 0.00000 -0.41651 0.00000 0.00000
|
|
108 11PX 0.00000 0.00000 0.00000 0.31329 0.00000
|
|
109 11PY 0.14895 0.00000 0.00000 0.00000 0.31329
|
|
110 11PZ 0.00000 0.00000 0.55747 0.00000 0.00000
|
|
111 12PX 0.00000 0.00000 0.00000 -0.47358 0.00000
|
|
112 12PY -0.65373 0.00000 0.00000 0.00000 -0.47358
|
|
113 12PZ 0.00000 0.00000 1.24011 0.00000 0.00000
|
|
114 13PX 0.00000 0.00000 0.00000 -0.07993 0.00000
|
|
115 13PY -0.01187 0.00000 0.00000 0.00000 -0.07993
|
|
116 13PZ 0.00000 0.00000 0.16310 0.00000 0.00000
|
|
117 14D 0 0.00000 0.00000 -0.30134 0.00000 0.00000
|
|
118 14D+1 0.00000 0.00000 0.00000 0.57557 0.00000
|
|
119 14D-1 0.54361 0.00000 0.00000 0.00000 0.57557
|
|
120 14D+2 0.09227 0.00000 0.00000 0.00000 -0.03749
|
|
121 14D-2 0.00000 0.00000 0.00000 -0.03749 0.00000
|
|
122 15D 0 0.00000 0.00000 -0.41458 0.00000 0.00000
|
|
123 15D+1 0.00000 0.00000 0.00000 -0.21130 0.00000
|
|
124 15D-1 0.03786 0.00000 0.00000 0.00000 -0.21130
|
|
125 15D+2 -0.07273 0.00000 0.00000 0.00000 -0.02547
|
|
126 15D-2 0.00000 0.00000 0.00000 -0.02547 0.00000
|
|
127 16D 0 0.00000 0.00000 0.15356 0.00000 0.00000
|
|
128 16D+1 0.00000 0.00000 0.00000 0.06393 0.00000
|
|
129 16D-1 -0.01588 0.00000 0.00000 0.00000 0.06393
|
|
130 16D+2 0.02654 0.00000 0.00000 0.00000 0.01187
|
|
131 16D-2 0.00000 0.00000 0.00000 0.01187 0.00000
|
|
132 17D 0 0.00000 0.00000 0.02463 0.00000 0.00000
|
|
133 17D+1 0.00000 0.00000 0.00000 0.01673 0.00000
|
|
134 17D-1 -0.00298 0.00000 0.00000 0.00000 0.01673
|
|
135 17D+2 0.00111 0.00000 0.00000 0.00000 0.00149
|
|
136 17D-2 0.00000 0.00000 0.00000 0.00149 0.00000
|
|
137 18F 0 0.00000 0.00000 -0.06992 0.00000 0.00000
|
|
138 18F+1 0.00000 0.00000 0.00000 -0.86761 0.00000
|
|
139 18F-1 -0.24096 0.00000 0.00000 0.00000 -0.86761
|
|
140 18F+2 -0.24153 0.00000 0.00000 0.00000 0.23919
|
|
141 18F-2 0.00000 0.00000 0.00000 0.23919 0.00000
|
|
142 18F+3 0.00000 -0.68098 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 -0.66959 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 0.20669 0.00000 0.00000
|
|
145 19F+1 0.00000 0.00000 0.00000 1.27621 0.00000
|
|
146 19F-1 -0.10672 0.00000 0.00000 0.00000 1.27621
|
|
147 19F+2 0.44223 0.00000 0.00000 0.00000 -0.44556
|
|
148 19F-2 0.00000 0.00000 0.00000 -0.44556 0.00000
|
|
149 19F+3 0.00000 1.66875 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 1.62131 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 -0.09033 0.00000 0.00000
|
|
152 20F+1 0.00000 0.00000 0.00000 -1.12915 0.00000
|
|
153 20F-1 0.10633 0.00000 0.00000 0.00000 -1.12915
|
|
154 20F+2 -0.35749 0.00000 0.00000 0.00000 0.44031
|
|
155 20F-2 0.00000 0.00000 0.00000 0.44031 0.00000
|
|
156 20F+3 0.00000 -1.59565 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 -1.51756 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 -0.02176 0.00000 0.00000
|
|
159 21G+1 0.00000 0.00000 0.00000 0.03219 0.00000
|
|
160 21G-1 0.03365 0.00000 0.00000 0.00000 0.03219
|
|
161 21G+2 -0.06664 0.00000 0.00000 0.00000 -0.04526
|
|
162 21G-2 0.00000 0.00000 0.00000 -0.04526 0.00000
|
|
163 21G+3 0.00000 -0.01186 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 -0.04778 0.00000 0.00000
|
|
165 21G+4 -0.00170 0.00000 0.00000 0.00000 0.00409
|
|
166 21G-4 0.00000 0.00000 0.00000 -0.00409 0.00000
|
|
167 22G 0 0.00000 0.00000 0.13691 0.00000 0.00000
|
|
168 22G+1 0.00000 0.00000 0.00000 0.30452 0.00000
|
|
169 22G-1 0.06890 0.00000 0.00000 0.00000 0.30452
|
|
170 22G+2 0.21632 0.00000 0.00000 0.00000 0.02104
|
|
171 22G-2 0.00000 0.00000 0.00000 0.02104 0.00000
|
|
172 22G+3 0.00000 0.11160 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.14282 0.00000 0.00000
|
|
174 22G+4 0.02955 0.00000 0.00000 0.00000 -0.03376
|
|
175 22G-4 0.00000 0.00000 0.00000 0.03376 0.00000
|
|
176 23H 0 0.00000 0.00000 -0.09214 0.00000 0.00000
|
|
177 23H+1 0.00000 0.00000 0.00000 -0.49642 0.00000
|
|
178 23H-1 -0.07657 0.00000 0.00000 0.00000 -0.49642
|
|
179 23H+2 -0.51158 0.00000 0.00000 0.00000 -0.09149
|
|
180 23H-2 0.00000 0.00000 0.00000 -0.09149 0.00000
|
|
181 23H+3 0.00000 -0.40472 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 -0.17852 0.00000 0.00000
|
|
183 23H+4 -0.54137 0.00000 0.00000 0.00000 0.22613
|
|
184 23H-4 0.00000 0.00000 0.00000 -0.22613 0.00000
|
|
185 23H+5 0.00000 0.00000 0.00000 -0.00150 0.00000
|
|
186 23H-5 0.12887 0.00000 0.00000 0.00000 0.00150
|
|
187 3 H 1S -0.00743 0.00000 0.00813 0.00000 -0.00139
|
|
188 2S 0.17939 0.00000 0.06267 0.00000 -0.20596
|
|
189 3S -1.66324 0.00000 -2.45477 0.00000 -4.31341
|
|
190 4S -1.22866 0.00000 -1.61048 0.00000 -2.72030
|
|
191 5S 0.16718 0.00000 -0.08885 0.00000 0.13668
|
|
192 6PX 0.00000 -0.01235 0.00000 0.04289 0.00000
|
|
193 6PY -0.00783 0.00000 -0.00719 0.00000 -0.01399
|
|
194 6PZ 0.07740 0.00000 -0.03806 0.00000 0.02666
|
|
195 7PX 0.00000 0.11066 0.00000 -0.34920 0.00000
|
|
196 7PY 0.09554 0.00000 0.05948 0.00000 0.09880
|
|
197 7PZ -0.64221 0.00000 0.32239 0.00000 -0.23130
|
|
198 8PX 0.00000 -0.29575 0.00000 0.26612 0.00000
|
|
199 8PY 0.38374 0.00000 0.48286 0.00000 1.68584
|
|
200 8PZ 0.87535 0.00000 -0.64661 0.00000 -0.58143
|
|
201 9PX 0.00000 -0.21205 0.00000 0.18653 0.00000
|
|
202 9PY 0.25488 0.00000 0.39826 0.00000 1.22268
|
|
203 9PZ 0.22760 0.00000 -0.65178 0.00000 -0.32653
|
|
204 10D 0 -0.01425 0.00000 -0.02175 0.00000 0.02154
|
|
205 10D+1 0.00000 -0.00277 0.00000 -0.00147 0.00000
|
|
206 10D-1 -0.03340 0.00000 0.02355 0.00000 -0.04702
|
|
207 10D+2 0.03733 0.00000 0.01380 0.00000 0.00887
|
|
208 10D-2 0.00000 -0.00392 0.00000 -0.03216 0.00000
|
|
209 11D 0 0.12508 0.00000 0.19061 0.00000 -0.09757
|
|
210 11D+1 0.00000 0.03449 0.00000 0.00607 0.00000
|
|
211 11D-1 0.32386 0.00000 -0.16272 0.00000 0.40299
|
|
212 11D+2 -0.21992 0.00000 -0.06330 0.00000 0.04291
|
|
213 11D-2 0.00000 0.02637 0.00000 0.27939 0.00000
|
|
214 12D 0 -0.02121 0.00000 -0.44230 0.00000 0.38157
|
|
215 12D+1 0.00000 -0.07839 0.00000 0.01676 0.00000
|
|
216 12D-1 -0.78418 0.00000 0.25332 0.00000 0.15142
|
|
217 12D+2 -0.13446 0.00000 -0.21361 0.00000 0.25334
|
|
218 12D-2 0.00000 0.34473 0.00000 -0.35554 0.00000
|
|
219 13F 0 0.00335 0.00000 0.01167 0.00000 -0.00308
|
|
220 13F+1 0.00000 -0.00294 0.00000 -0.00636 0.00000
|
|
221 13F-1 -0.01153 0.00000 -0.00118 0.00000 -0.00297
|
|
222 13F+2 0.01235 0.00000 0.00698 0.00000 -0.01280
|
|
223 13F-2 0.00000 -0.00090 0.00000 0.00187 0.00000
|
|
224 13F+3 0.00000 -0.00555 0.00000 0.00708 0.00000
|
|
225 13F-3 -0.02312 0.00000 -0.02149 0.00000 -0.01850
|
|
226 14F 0 -0.10334 0.00000 -0.15648 0.00000 0.08396
|
|
227 14F+1 0.00000 0.05371 0.00000 0.08232 0.00000
|
|
228 14F-1 0.06324 0.00000 0.12462 0.00000 -0.05958
|
|
229 14F+2 -0.27134 0.00000 -0.04373 0.00000 0.15746
|
|
230 14F-2 0.00000 0.03661 0.00000 -0.05132 0.00000
|
|
231 14F+3 0.00000 0.17691 0.00000 -0.10687 0.00000
|
|
232 14F-3 0.28875 0.00000 0.26039 0.00000 0.13369
|
|
233 15G 0 -0.00690 0.00000 0.00525 0.00000 0.00184
|
|
234 15G+1 0.00000 0.00099 0.00000 0.00051 0.00000
|
|
235 15G-1 0.00614 0.00000 0.00061 0.00000 0.00044
|
|
236 15G+2 -0.00012 0.00000 0.00472 0.00000 -0.00450
|
|
237 15G-2 0.00000 0.00012 0.00000 0.00573 0.00000
|
|
238 15G+3 0.00000 0.00147 0.00000 -0.00761 0.00000
|
|
239 15G-3 0.00775 0.00000 0.00441 0.00000 0.00584
|
|
240 15G+4 0.00493 0.00000 -0.00081 0.00000 -0.00350
|
|
241 15G-4 0.00000 -0.00517 0.00000 -0.00291 0.00000
|
|
242 4 H 1S 0.00371 0.00000 0.00813 -0.00121 0.00070
|
|
243 2S -0.08970 0.00000 0.06267 -0.17836 0.10298
|
|
244 3S 0.83162 0.00000 -2.45477 -3.73552 2.15670
|
|
245 4S 0.61433 0.00000 -1.61048 -2.35585 1.36015
|
|
246 5S -0.08359 0.00000 -0.08885 0.11836 -0.06834
|
|
247 6PX 0.00077 0.00617 -0.00623 0.00023 0.02463
|
|
248 6PY -0.00650 0.01069 0.00360 0.02463 0.02867
|
|
249 6PZ -0.03870 0.00000 -0.03806 0.02309 -0.01333
|
|
250 7PX -0.03428 -0.05533 0.05151 -0.01320 -0.19399
|
|
251 7PY 0.03617 -0.09584 -0.02974 -0.19399 -0.23720
|
|
252 7PZ 0.32111 0.00000 0.32239 -0.20032 0.11565
|
|
253 8PX 0.20123 0.14788 0.41817 1.33091 -0.61476
|
|
254 8PY 0.73228 0.25613 -0.24143 -0.61476 0.62105
|
|
255 8PZ -0.43767 0.00000 -0.64661 -0.50353 0.29072
|
|
256 9PX -0.07510 0.10602 0.34491 0.96365 -0.44867
|
|
257 9PY 0.12481 0.18364 -0.19913 -0.44867 0.44557
|
|
258 9PZ -0.11380 0.00000 -0.65178 -0.28278 0.16326
|
|
259 10D 0 0.00712 0.00000 -0.02175 0.01866 -0.01077
|
|
260 10D+1 -0.01167 0.00139 0.02040 -0.03563 0.01972
|
|
261 10D-1 -0.05362 0.00240 -0.01178 0.01972 -0.01286
|
|
262 10D+2 0.02744 0.00339 -0.00690 -0.01777 -0.02190
|
|
263 10D-2 -0.00571 0.00196 0.01195 -0.00138 -0.01777
|
|
264 11D 0 -0.06254 0.00000 0.19061 -0.08450 0.04879
|
|
265 11D+1 0.06308 -0.01724 -0.14092 0.30376 -0.17187
|
|
266 11D-1 0.43312 -0.02987 0.08136 -0.17187 0.10530
|
|
267 11D+2 -0.23379 -0.02284 0.03165 0.10240 0.22027
|
|
268 11D-2 -0.00801 -0.01318 -0.05482 0.10203 0.10240
|
|
269 12D 0 0.01060 0.00000 -0.44230 0.33045 -0.19078
|
|
270 12D+1 0.53713 0.03919 0.21938 0.11775 -0.05831
|
|
271 12D-1 0.14616 0.06789 -0.12666 -0.05831 0.05043
|
|
272 12D+2 -0.13594 -0.29855 0.10681 -0.26365 -0.20332
|
|
273 12D-2 -0.00086 -0.17237 -0.18499 0.10112 -0.26365
|
|
274 13F 0 -0.00167 0.00000 0.01167 -0.00267 0.00154
|
|
275 13F+1 -0.00464 0.00147 -0.00102 -0.00382 -0.00147
|
|
276 13F-1 -0.01956 0.00254 0.00059 -0.00147 -0.00551
|
|
277 13F+2 0.02202 0.00078 -0.00349 0.00635 -0.00180
|
|
278 13F-2 0.00559 0.00045 0.00605 -0.00914 0.00635
|
|
279 13F+3 0.01272 -0.00555 0.00000 -0.00354 -0.00613
|
|
280 13F-3 0.01156 0.00000 -0.02149 -0.01602 0.00925
|
|
281 14F 0 0.05167 0.00000 -0.15648 0.07271 -0.04198
|
|
282 14F+1 0.05770 -0.02685 0.10792 -0.02411 0.06144
|
|
283 14F-1 0.16318 -0.04651 -0.06231 0.06144 0.04684
|
|
284 14F+2 -0.42408 -0.03170 0.02186 -0.09040 0.00087
|
|
285 14F-2 -0.08819 -0.01830 -0.03787 0.10526 -0.09040
|
|
286 14F+3 -0.04462 0.17691 0.00000 0.05343 0.09255
|
|
287 14F-3 -0.14438 0.00000 0.26039 0.11578 -0.06685
|
|
288 15G 0 0.00345 0.00000 0.00525 0.00159 -0.00092
|
|
289 15G+1 -0.00417 -0.00049 0.00053 0.00045 0.00003
|
|
290 15G-1 -0.00108 -0.00086 -0.00031 0.00003 0.00049
|
|
291 15G+2 -0.00216 -0.00011 -0.00236 0.00443 0.00317
|
|
292 15G-2 -0.00118 -0.00006 0.00409 -0.00194 0.00443
|
|
293 15G+3 0.00594 0.00147 0.00000 0.00380 0.00659
|
|
294 15G-3 -0.00388 0.00000 0.00441 0.00506 -0.00292
|
|
295 15G+4 0.00382 -0.00447 0.00040 0.00278 0.00131
|
|
296 15G-4 0.00064 0.00258 0.00070 0.00190 -0.00278
|
|
297 5 H 1S 0.00371 0.00000 0.00813 0.00121 0.00070
|
|
298 2S -0.08970 0.00000 0.06267 0.17836 0.10298
|
|
299 3S 0.83162 0.00000 -2.45477 3.73552 2.15670
|
|
300 4S 0.61433 0.00000 -1.61048 2.35585 1.36015
|
|
301 5S -0.08359 0.00000 -0.08885 -0.11836 -0.06834
|
|
302 6PX -0.00077 0.00617 0.00623 0.00023 -0.02463
|
|
303 6PY -0.00650 -0.01069 0.00360 -0.02463 0.02867
|
|
304 6PZ -0.03870 0.00000 -0.03806 -0.02309 -0.01333
|
|
305 7PX 0.03428 -0.05533 -0.05151 -0.01320 0.19399
|
|
306 7PY 0.03617 0.09584 -0.02974 0.19399 -0.23720
|
|
307 7PZ 0.32111 0.00000 0.32239 0.20032 0.11565
|
|
308 8PX -0.20123 0.14788 -0.41817 1.33091 0.61476
|
|
309 8PY 0.73228 -0.25613 -0.24143 0.61476 0.62105
|
|
310 8PZ -0.43767 0.00000 -0.64661 0.50353 0.29072
|
|
311 9PX 0.07510 0.10602 -0.34491 0.96365 0.44867
|
|
312 9PY 0.12481 -0.18364 -0.19913 0.44867 0.44557
|
|
313 9PZ -0.11380 0.00000 -0.65178 0.28278 0.16326
|
|
314 10D 0 0.00712 0.00000 -0.02175 -0.01866 -0.01077
|
|
315 10D+1 0.01167 0.00139 -0.02040 -0.03563 -0.01972
|
|
316 10D-1 -0.05362 -0.00240 -0.01178 -0.01972 -0.01286
|
|
317 10D+2 0.02744 -0.00339 -0.00690 0.01777 -0.02190
|
|
318 10D-2 0.00571 0.00196 -0.01195 -0.00138 0.01777
|
|
319 11D 0 -0.06254 0.00000 0.19061 0.08450 0.04879
|
|
320 11D+1 -0.06308 -0.01724 0.14092 0.30376 0.17187
|
|
321 11D-1 0.43312 0.02987 0.08136 0.17187 0.10530
|
|
322 11D+2 -0.23379 0.02284 0.03165 -0.10240 0.22027
|
|
323 11D-2 0.00801 -0.01318 0.05482 0.10203 -0.10240
|
|
324 12D 0 0.01060 0.00000 -0.44230 -0.33045 -0.19078
|
|
325 12D+1 -0.53713 0.03919 -0.21938 0.11775 0.05831
|
|
326 12D-1 0.14616 -0.06789 -0.12666 0.05831 0.05043
|
|
327 12D+2 -0.13594 0.29855 0.10681 0.26365 -0.20332
|
|
328 12D-2 0.00086 -0.17237 0.18499 0.10112 0.26365
|
|
329 13F 0 -0.00167 0.00000 0.01167 0.00267 0.00154
|
|
330 13F+1 0.00464 0.00147 0.00102 -0.00382 0.00147
|
|
331 13F-1 -0.01956 -0.00254 0.00059 0.00147 -0.00551
|
|
332 13F+2 0.02202 -0.00078 -0.00349 -0.00635 -0.00180
|
|
333 13F-2 -0.00559 0.00045 -0.00605 -0.00914 -0.00635
|
|
334 13F+3 -0.01272 -0.00555 0.00000 -0.00354 0.00613
|
|
335 13F-3 0.01156 0.00000 -0.02149 0.01602 0.00925
|
|
336 14F 0 0.05167 0.00000 -0.15648 -0.07271 -0.04198
|
|
337 14F+1 -0.05770 -0.02685 -0.10792 -0.02411 -0.06144
|
|
338 14F-1 0.16318 0.04651 -0.06231 -0.06144 0.04684
|
|
339 14F+2 -0.42408 0.03170 0.02186 0.09040 0.00087
|
|
340 14F-2 0.08819 -0.01830 0.03787 0.10526 0.09040
|
|
341 14F+3 0.04462 0.17691 0.00000 0.05343 -0.09255
|
|
342 14F-3 -0.14438 0.00000 0.26039 -0.11578 -0.06685
|
|
343 15G 0 0.00345 0.00000 0.00525 -0.00159 -0.00092
|
|
344 15G+1 0.00417 -0.00049 -0.00053 0.00045 -0.00003
|
|
345 15G-1 -0.00108 0.00086 -0.00031 -0.00003 0.00049
|
|
346 15G+2 -0.00216 0.00011 -0.00236 -0.00443 0.00317
|
|
347 15G-2 0.00118 -0.00006 -0.00409 -0.00194 -0.00443
|
|
348 15G+3 -0.00594 0.00147 0.00000 0.00380 -0.00659
|
|
349 15G-3 -0.00388 0.00000 0.00441 -0.00506 -0.00292
|
|
350 15G+4 0.00382 0.00447 0.00040 -0.00278 0.00131
|
|
351 15G-4 -0.00064 0.00258 -0.00070 0.00190 0.00278
|
|
196 197 198 199 200
|
|
(A2)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 6.41235 6.44745 6.44988 6.44988 6.54561
|
|
1 1 C 1S 0.00000 0.00156 0.00000 0.00000 -0.03045
|
|
2 2S 0.00000 -0.00149 0.00000 0.00000 0.19037
|
|
3 3S 0.00000 0.09711 0.00000 0.00000 0.59296
|
|
4 4S 0.00000 -0.77519 0.00000 0.00000 -6.61780
|
|
5 5S 0.00000 -0.17092 0.00000 0.00000 15.99661
|
|
6 6S 0.00000 1.19385 0.00000 0.00000 1.31175
|
|
7 7PX 0.00000 0.00000 0.00000 0.02905 0.00000
|
|
8 7PY 0.00000 0.00000 0.02905 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.02253 0.00000 0.00000 -0.27658
|
|
10 8PX 0.00000 0.00000 0.00000 -0.11148 0.00000
|
|
11 8PY 0.00000 0.00000 -0.11148 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.09991 0.00000 0.00000 0.08082
|
|
13 9PX 0.00000 0.00000 0.00000 3.30418 0.00000
|
|
14 9PY 0.00000 0.00000 3.30418 0.00000 0.00000
|
|
15 9PZ 0.00000 -0.18143 0.00000 0.00000 -0.86867
|
|
16 10PX 0.00000 0.00000 0.00000 0.66304 0.00000
|
|
17 10PY 0.00000 0.00000 0.66304 0.00000 0.00000
|
|
18 10PZ 0.00000 0.33005 0.00000 0.00000 4.85127
|
|
19 11PX 0.00000 0.00000 0.00000 0.11164 0.00000
|
|
20 11PY 0.00000 0.00000 0.11164 0.00000 0.00000
|
|
21 11PZ 0.00000 0.14252 0.00000 0.00000 0.34386
|
|
22 12D 0 0.00000 0.00955 0.00000 0.00000 0.08754
|
|
23 12D+1 0.00000 0.00000 0.00000 0.01245 0.00000
|
|
24 12D-1 0.00000 0.00000 0.01245 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.02704 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.02704 0.00000
|
|
27 13D 0 0.00000 -0.34850 0.00000 0.00000 -1.50563
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.12641 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.12641 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.04553 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.04553 0.00000
|
|
32 14D 0 0.00000 2.10596 0.00000 0.00000 1.32045
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.10417 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.10417 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.58353 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.58353 0.00000
|
|
37 15D 0 0.00000 0.48115 0.00000 0.00000 2.28040
|
|
38 15D+1 0.00000 0.00000 0.00000 -0.22240 0.00000
|
|
39 15D-1 0.00000 0.00000 -0.22240 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 -1.18635 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 -1.18635 0.00000
|
|
42 16F 0 0.00000 -0.03970 0.00000 0.00000 -0.01901
|
|
43 16F+1 0.00000 0.00000 0.00000 0.01840 0.00000
|
|
44 16F-1 0.00000 0.00000 0.01840 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.02490 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.02490 0.00000
|
|
47 16F+3 -0.07174 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.01861 0.00000 0.00000 0.08828
|
|
49 17F 0 0.00000 -0.01360 0.00000 0.00000 0.76471
|
|
50 17F+1 0.00000 0.00000 0.00000 -0.30437 0.00000
|
|
51 17F-1 0.00000 0.00000 -0.30437 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.12115 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.12115 0.00000
|
|
54 17F+3 0.87392 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.09188 0.00000 0.00000 -0.90166
|
|
56 18F 0 0.00000 0.33508 0.00000 0.00000 2.95522
|
|
57 18F+1 0.00000 0.00000 0.00000 -0.88056 0.00000
|
|
58 18F-1 0.00000 0.00000 -0.88056 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.55360 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.55360 0.00000
|
|
61 18F+3 0.71409 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.39029 0.00000 0.00000 -0.58100
|
|
63 19G 0 0.00000 -0.00423 0.00000 0.00000 -0.06238
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00741 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00741 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.04150 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.04150 0.00000
|
|
68 19G+3 -0.05714 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.01160 0.00000 0.00000 0.08745
|
|
70 19G+4 0.00000 0.00000 -0.00405 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00405 0.00000
|
|
72 20G 0 0.00000 -0.30467 0.00000 0.00000 0.48928
|
|
73 20G+1 0.00000 0.00000 0.00000 0.09433 0.00000
|
|
74 20G-1 0.00000 0.00000 0.09433 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 -0.29548 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 -0.29548 0.00000
|
|
77 20G+3 -0.79128 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 -0.01442 0.00000 0.00000 0.28645
|
|
79 20G+4 0.00000 0.00000 0.69863 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 -0.69863 0.00000
|
|
81 21H 0 0.00000 0.13296 0.00000 0.00000 -0.08110
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00269 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00269 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00840 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00840 0.00000
|
|
86 21H+3 0.06891 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 -0.02131 0.00000 0.00000 -0.01304
|
|
88 21H+4 0.00000 0.00000 0.00427 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 -0.00427 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.02587 0.00000
|
|
91 21H-5 0.00000 0.00000 -0.02587 0.00000 0.00000
|
|
92 2 Cl 1S 0.00000 0.02616 0.00000 0.00000 -0.03312
|
|
93 2S 0.00000 -0.00660 0.00000 0.00000 -0.01075
|
|
94 3S 0.00000 0.29876 0.00000 0.00000 -0.45928
|
|
95 4S 0.00000 0.48239 0.00000 0.00000 -1.49680
|
|
96 5S 0.00000 0.29053 0.00000 0.00000 4.63282
|
|
97 6S 0.00000 -0.93991 0.00000 0.00000 -8.20343
|
|
98 7S 0.00000 -1.18657 0.00000 0.00000 -3.16914
|
|
99 8PX 0.00000 0.00000 0.00000 0.00294 0.00000
|
|
100 8PY 0.00000 0.00000 0.00294 0.00000 0.00000
|
|
101 8PZ 0.00000 0.01419 0.00000 0.00000 0.04325
|
|
102 9PX 0.00000 0.00000 0.00000 -0.01367 0.00000
|
|
103 9PY 0.00000 0.00000 -0.01367 0.00000 0.00000
|
|
104 9PZ 0.00000 -0.06721 0.00000 0.00000 -0.23577
|
|
105 10PX 0.00000 0.00000 0.00000 -0.08129 0.00000
|
|
106 10PY 0.00000 0.00000 -0.08129 0.00000 0.00000
|
|
107 10PZ 0.00000 -0.37654 0.00000 0.00000 -1.52326
|
|
108 11PX 0.00000 0.00000 0.00000 0.12394 0.00000
|
|
109 11PY 0.00000 0.00000 0.12394 0.00000 0.00000
|
|
110 11PZ 0.00000 0.36275 0.00000 0.00000 2.39336
|
|
111 12PX 0.00000 0.00000 0.00000 0.21188 0.00000
|
|
112 12PY 0.00000 0.00000 0.21188 0.00000 0.00000
|
|
113 12PZ 0.00000 1.30671 0.00000 0.00000 5.58188
|
|
114 13PX 0.00000 0.00000 0.00000 -0.04012 0.00000
|
|
115 13PY 0.00000 0.00000 -0.04012 0.00000 0.00000
|
|
116 13PZ 0.00000 0.17931 0.00000 0.00000 0.42995
|
|
117 14D 0 0.00000 -0.50259 0.00000 0.00000 -2.12179
|
|
118 14D+1 0.00000 0.00000 0.00000 -0.09866 0.00000
|
|
119 14D-1 0.00000 0.00000 -0.09866 0.00000 0.00000
|
|
120 14D+2 0.00000 0.00000 0.18604 0.00000 0.00000
|
|
121 14D-2 0.00000 0.00000 0.00000 0.18604 0.00000
|
|
122 15D 0 0.00000 -0.51554 0.00000 0.00000 -1.90201
|
|
123 15D+1 0.00000 0.00000 0.00000 -0.18388 0.00000
|
|
124 15D-1 0.00000 0.00000 -0.18388 0.00000 0.00000
|
|
125 15D+2 0.00000 0.00000 -0.14374 0.00000 0.00000
|
|
126 15D-2 0.00000 0.00000 0.00000 -0.14374 0.00000
|
|
127 16D 0 0.00000 0.20981 0.00000 0.00000 0.62207
|
|
128 16D+1 0.00000 0.00000 0.00000 0.06044 0.00000
|
|
129 16D-1 0.00000 0.00000 0.06044 0.00000 0.00000
|
|
130 16D+2 0.00000 0.00000 0.04817 0.00000 0.00000
|
|
131 16D-2 0.00000 0.00000 0.00000 0.04817 0.00000
|
|
132 17D 0 0.00000 0.03793 0.00000 0.00000 0.02828
|
|
133 17D+1 0.00000 0.00000 0.00000 0.01440 0.00000
|
|
134 17D-1 0.00000 0.00000 0.01440 0.00000 0.00000
|
|
135 17D+2 0.00000 0.00000 0.01950 0.00000 0.00000
|
|
136 17D-2 0.00000 0.00000 0.00000 0.01950 0.00000
|
|
137 18F 0 0.00000 -0.49232 0.00000 0.00000 0.70653
|
|
138 18F+1 0.00000 0.00000 0.00000 -0.12708 0.00000
|
|
139 18F-1 0.00000 0.00000 -0.12708 0.00000 0.00000
|
|
140 18F+2 0.00000 0.00000 -0.81038 0.00000 0.00000
|
|
141 18F-2 0.00000 0.00000 0.00000 -0.81038 0.00000
|
|
142 18F+3 -0.26875 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.02675 0.00000 0.00000 0.08012
|
|
144 19F 0 0.00000 1.76479 0.00000 0.00000 0.33649
|
|
145 19F+1 0.00000 0.00000 0.00000 0.45099 0.00000
|
|
146 19F-1 0.00000 0.00000 0.45099 0.00000 0.00000
|
|
147 19F+2 0.00000 0.00000 1.74783 0.00000 0.00000
|
|
148 19F-2 0.00000 0.00000 0.00000 1.74783 0.00000
|
|
149 19F+3 0.73686 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 -0.05185 0.00000 0.00000 -0.13592
|
|
151 20F 0 0.00000 -1.46624 0.00000 0.00000 0.31945
|
|
152 20F+1 0.00000 0.00000 0.00000 -0.36887 0.00000
|
|
153 20F-1 0.00000 0.00000 -0.36887 0.00000 0.00000
|
|
154 20F+2 0.00000 0.00000 -1.58782 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00000 0.00000 -1.58782 0.00000
|
|
156 20F+3 -0.71123 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.04282 0.00000 0.00000 0.12041
|
|
158 21G 0 0.00000 -0.16260 0.00000 0.00000 -0.46501
|
|
159 21G+1 0.00000 0.00000 0.00000 -0.02401 0.00000
|
|
160 21G-1 0.00000 0.00000 -0.02401 0.00000 0.00000
|
|
161 21G+2 0.00000 0.00000 0.00352 0.00000 0.00000
|
|
162 21G-2 0.00000 0.00000 0.00000 0.00352 0.00000
|
|
163 21G+3 -0.01737 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00513 0.00000 0.00000 -0.00402
|
|
165 21G+4 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
166 21G-4 0.00000 0.00000 0.00000 0.00026 0.00000
|
|
167 22G 0 0.00000 0.22679 0.00000 0.00000 0.33101
|
|
168 22G+1 0.00000 0.00000 0.00000 0.06317 0.00000
|
|
169 22G-1 0.00000 0.00000 0.06317 0.00000 0.00000
|
|
170 22G+2 0.00000 0.00000 0.08612 0.00000 0.00000
|
|
171 22G-2 0.00000 0.00000 0.00000 0.08612 0.00000
|
|
172 22G+3 -0.07753 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 -0.02434 0.00000 0.00000 -0.01461
|
|
174 22G+4 0.00000 0.00000 -0.01856 0.00000 0.00000
|
|
175 22G-4 0.00000 0.00000 0.00000 0.01856 0.00000
|
|
176 23H 0 0.00000 -0.42747 0.00000 0.00000 -0.02940
|
|
177 23H+1 0.00000 0.00000 0.00000 -0.08088 0.00000
|
|
178 23H-1 0.00000 0.00000 -0.08088 0.00000 0.00000
|
|
179 23H+2 0.00000 0.00000 -0.15898 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00000 0.00000 -0.15898 0.00000
|
|
181 23H+3 0.76409 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.09872 0.00000 0.00000 -0.04638
|
|
183 23H+4 0.00000 0.00000 0.15443 0.00000 0.00000
|
|
184 23H-4 0.00000 0.00000 0.00000 -0.15443 0.00000
|
|
185 23H+5 0.00000 0.00000 0.00000 0.02607 0.00000
|
|
186 23H-5 0.00000 0.00000 -0.02607 0.00000 0.00000
|
|
187 3 H 1S 0.00000 -0.00605 0.00271 0.00000 0.00089
|
|
188 2S 0.00000 0.06627 -0.05359 0.00000 0.08022
|
|
189 3S 0.00000 0.50070 -2.79451 0.00000 -4.50777
|
|
190 4S 0.00000 0.04346 -1.02789 0.00000 1.07808
|
|
191 5S 0.00000 -0.05078 -0.04668 0.00000 -0.02710
|
|
192 6PX 0.06938 0.00000 0.00000 0.01342 0.00000
|
|
193 6PY 0.00000 0.00167 -0.00122 0.00000 -0.01905
|
|
194 6PZ 0.00000 0.03241 -0.04229 0.00000 0.03610
|
|
195 7PX -0.61064 0.00000 0.00000 -0.08544 0.00000
|
|
196 7PY 0.00000 -0.01868 -0.03454 0.00000 0.06567
|
|
197 7PZ 0.00000 -0.28257 0.36887 0.00000 -0.27147
|
|
198 8PX 1.50284 0.00000 0.00000 -0.47859 0.00000
|
|
199 8PY 0.00000 -0.03614 1.12859 0.00000 1.73884
|
|
200 8PZ 0.00000 0.77707 -1.05708 0.00000 0.01655
|
|
201 9PX 0.47859 0.00000 0.00000 0.49781 0.00000
|
|
202 9PY 0.00000 0.01306 0.31999 0.00000 -0.37089
|
|
203 9PZ 0.00000 0.36084 -0.27572 0.00000 0.25208
|
|
204 10D 0 0.00000 0.01927 0.01474 0.00000 -0.03778
|
|
205 10D+1 0.00721 0.00000 0.00000 0.03725 0.00000
|
|
206 10D-1 0.00000 0.00318 -0.00520 0.00000 -0.05018
|
|
207 10D+2 0.00000 -0.02082 -0.03228 0.00000 -0.05257
|
|
208 10D-2 0.01759 0.00000 0.00000 -0.03254 0.00000
|
|
209 11D 0 0.00000 -0.16672 -0.07735 0.00000 0.32594
|
|
210 11D+1 -0.07930 0.00000 0.00000 -0.30641 0.00000
|
|
211 11D-1 0.00000 -0.04652 0.03993 0.00000 0.48461
|
|
212 11D+2 0.00000 0.13547 0.27195 0.00000 0.51778
|
|
213 11D-2 -0.13913 0.00000 0.00000 0.30880 0.00000
|
|
214 12D 0 0.00000 0.23173 0.12252 0.00000 -0.04173
|
|
215 12D+1 0.13114 0.00000 0.00000 -0.42509 0.00000
|
|
216 12D-1 0.00000 -0.42354 0.55646 0.00000 -0.37427
|
|
217 12D+2 0.00000 0.02871 0.17264 0.00000 -0.56070
|
|
218 12D-2 -1.00964 0.00000 0.00000 -0.10074 0.00000
|
|
219 13F 0 0.00000 0.00966 -0.00525 0.00000 -0.00405
|
|
220 13F+1 0.01337 0.00000 0.00000 0.01158 0.00000
|
|
221 13F-1 0.00000 -0.01057 0.00373 0.00000 -0.01679
|
|
222 13F+2 0.00000 -0.00482 -0.00683 0.00000 -0.00811
|
|
223 13F-2 -0.00703 0.00000 0.00000 -0.02190 0.00000
|
|
224 13F+3 0.01088 0.00000 0.00000 0.01160 0.00000
|
|
225 13F-3 0.00000 0.00593 0.00391 0.00000 -0.03257
|
|
226 14F 0 0.00000 -0.16637 0.15460 0.00000 -0.02967
|
|
227 14F+1 -0.24989 0.00000 0.00000 -0.15112 0.00000
|
|
228 14F-1 0.00000 0.03064 0.02797 0.00000 0.09088
|
|
229 14F+2 0.00000 -0.05917 0.21618 0.00000 0.13639
|
|
230 14F-2 0.00031 0.00000 0.00000 0.41067 0.00000
|
|
231 14F+3 -0.49894 0.00000 0.00000 -0.02552 0.00000
|
|
232 14F-3 0.00000 -0.10484 -0.13306 0.00000 0.26379
|
|
233 15G 0 0.00000 -0.00160 0.00624 0.00000 -0.00281
|
|
234 15G+1 0.00070 0.00000 0.00000 0.00335 0.00000
|
|
235 15G-1 0.00000 0.00269 -0.00028 0.00000 0.00307
|
|
236 15G+2 0.00000 -0.00198 0.00162 0.00000 -0.01298
|
|
237 15G-2 -0.00205 0.00000 0.00000 0.00329 0.00000
|
|
238 15G+3 -0.00464 0.00000 0.00000 0.00310 0.00000
|
|
239 15G-3 0.00000 0.00647 -0.00354 0.00000 0.00504
|
|
240 15G+4 0.00000 -0.00463 -0.00516 0.00000 -0.00982
|
|
241 15G-4 0.01442 0.00000 0.00000 -0.00051 0.00000
|
|
242 4 H 1S 0.00000 -0.00605 -0.00135 0.00234 0.00089
|
|
243 2S 0.00000 0.06627 0.02679 -0.04641 0.08022
|
|
244 3S 0.00000 0.50070 1.39726 -2.42012 -4.50777
|
|
245 4S 0.00000 0.04346 0.51395 -0.89018 1.07808
|
|
246 5S 0.00000 -0.05078 0.02334 -0.04042 -0.02710
|
|
247 6PX -0.03469 0.00144 0.00634 0.00244 -0.01650
|
|
248 6PY -0.06008 -0.00083 0.00976 0.00634 0.00953
|
|
249 6PZ 0.00000 0.03241 0.02114 -0.03662 0.03610
|
|
250 7PX 0.30532 -0.01618 -0.02204 -0.04727 0.05687
|
|
251 7PY 0.52883 0.00934 -0.07272 -0.02204 -0.03284
|
|
252 7PZ 0.00000 -0.28257 -0.18443 0.31945 -0.27147
|
|
253 8PX -0.75142 -0.03130 -0.69593 0.72680 1.50588
|
|
254 8PY -1.30150 0.01807 -0.07679 -0.69593 -0.86942
|
|
255 8PZ 0.00000 0.77707 0.52854 -0.91546 0.01655
|
|
256 9PX -0.23930 0.01131 0.07700 0.36444 -0.32120
|
|
257 9PY -0.41447 -0.00653 0.45335 0.07700 0.18545
|
|
258 9PZ 0.00000 0.36084 0.13786 -0.23878 0.25208
|
|
259 10D 0 0.00000 0.01927 -0.00737 0.01277 -0.03778
|
|
260 10D+1 -0.00361 0.00275 0.01838 0.00541 -0.04346
|
|
261 10D-1 -0.00625 -0.00159 0.02664 0.01838 0.02509
|
|
262 10D+2 -0.01523 0.01041 -0.03248 -0.00011 0.02628
|
|
263 10D-2 -0.00879 -0.01803 -0.00011 -0.03235 -0.04553
|
|
264 11D 0 0.00000 -0.16672 0.03868 -0.06699 0.32594
|
|
265 11D+1 0.03965 -0.04029 -0.14997 -0.04665 0.41969
|
|
266 11D-1 0.06867 0.02326 -0.21983 -0.14997 -0.24231
|
|
267 11D+2 0.12049 -0.06774 0.29959 0.01596 -0.25889
|
|
268 11D-2 0.06957 0.11732 0.01596 0.28117 0.44841
|
|
269 12D 0 0.00000 0.23173 -0.06126 0.10611 -0.04173
|
|
270 12D+1 -0.06557 -0.36679 -0.42503 0.31107 -0.32413
|
|
271 12D-1 -0.11357 0.21177 -0.17970 -0.42503 0.18713
|
|
272 12D+2 0.87437 -0.01436 -0.03240 -0.11838 0.28035
|
|
273 12D-2 0.50482 0.02486 -0.11838 0.10429 -0.48558
|
|
274 13F 0 0.00000 0.00966 0.00263 -0.00455 -0.00405
|
|
275 13F+1 -0.00669 -0.00916 0.00340 0.00569 -0.01454
|
|
276 13F-1 -0.01158 0.00529 0.00961 0.00340 0.00839
|
|
277 13F+2 0.00609 0.00241 -0.01813 -0.00653 0.00405
|
|
278 13F-2 0.00352 -0.00417 -0.00653 -0.01060 -0.00702
|
|
279 13F+3 0.01088 0.00000 -0.01005 -0.00580 0.00000
|
|
280 13F-3 0.00000 0.00593 -0.00196 0.00339 -0.03257
|
|
281 14F 0 0.00000 -0.16637 -0.07730 0.13389 -0.02967
|
|
282 14F+1 0.12494 0.02653 -0.07755 -0.01681 0.07870
|
|
283 14F-1 0.21641 -0.01532 -0.10635 -0.07755 -0.04544
|
|
284 14F+2 -0.00027 0.02958 0.36205 0.08422 -0.06820
|
|
285 14F-2 -0.00016 -0.05124 0.08422 0.26480 0.11812
|
|
286 14F+3 -0.49894 0.00000 0.02210 0.01276 0.00000
|
|
287 14F-3 0.00000 -0.10484 0.06653 -0.11523 0.26379
|
|
288 15G 0 0.00000 -0.00160 -0.00312 0.00540 -0.00281
|
|
289 15G+1 -0.00035 0.00233 0.00158 0.00063 0.00266
|
|
290 15G-1 -0.00060 -0.00135 0.00244 0.00158 -0.00154
|
|
291 15G+2 0.00178 0.00099 0.00287 0.00072 0.00649
|
|
292 15G-2 0.00103 -0.00171 0.00072 0.00203 -0.01124
|
|
293 15G+3 -0.00464 0.00000 -0.00269 -0.00155 0.00000
|
|
294 15G-3 0.00000 0.00647 0.00177 -0.00307 0.00504
|
|
295 15G+4 0.01249 0.00232 -0.00091 0.00246 0.00491
|
|
296 15G-4 -0.00721 0.00401 -0.00246 0.00374 0.00850
|
|
297 5 H 1S 0.00000 -0.00605 -0.00135 -0.00234 0.00089
|
|
298 2S 0.00000 0.06627 0.02679 0.04641 0.08022
|
|
299 3S 0.00000 0.50070 1.39726 2.42012 -4.50777
|
|
300 4S 0.00000 0.04346 0.51395 0.89018 1.07808
|
|
301 5S 0.00000 -0.05078 0.02334 0.04042 -0.02710
|
|
302 6PX -0.03469 -0.00144 -0.00634 0.00244 0.01650
|
|
303 6PY 0.06008 -0.00083 0.00976 -0.00634 0.00953
|
|
304 6PZ 0.00000 0.03241 0.02114 0.03662 0.03610
|
|
305 7PX 0.30532 0.01618 0.02204 -0.04727 -0.05687
|
|
306 7PY -0.52883 0.00934 -0.07272 0.02204 -0.03284
|
|
307 7PZ 0.00000 -0.28257 -0.18443 -0.31945 -0.27147
|
|
308 8PX -0.75142 0.03130 0.69593 0.72680 -1.50588
|
|
309 8PY 1.30150 0.01807 -0.07679 0.69593 -0.86942
|
|
310 8PZ 0.00000 0.77707 0.52854 0.91546 0.01655
|
|
311 9PX -0.23930 -0.01131 -0.07700 0.36444 0.32120
|
|
312 9PY 0.41447 -0.00653 0.45335 -0.07700 0.18545
|
|
313 9PZ 0.00000 0.36084 0.13786 0.23878 0.25208
|
|
314 10D 0 0.00000 0.01927 -0.00737 -0.01277 -0.03778
|
|
315 10D+1 -0.00361 -0.00275 -0.01838 0.00541 0.04346
|
|
316 10D-1 0.00625 -0.00159 0.02664 -0.01838 0.02509
|
|
317 10D+2 0.01523 0.01041 -0.03248 0.00011 0.02628
|
|
318 10D-2 -0.00879 0.01803 0.00011 -0.03235 0.04553
|
|
319 11D 0 0.00000 -0.16672 0.03868 0.06699 0.32594
|
|
320 11D+1 0.03965 0.04029 0.14997 -0.04665 -0.41969
|
|
321 11D-1 -0.06867 0.02326 -0.21983 0.14997 -0.24231
|
|
322 11D+2 -0.12049 -0.06774 0.29959 -0.01596 -0.25889
|
|
323 11D-2 0.06957 -0.11732 -0.01596 0.28117 -0.44841
|
|
324 12D 0 0.00000 0.23173 -0.06126 -0.10611 -0.04173
|
|
325 12D+1 -0.06557 0.36679 0.42503 0.31107 0.32413
|
|
326 12D-1 0.11357 0.21177 -0.17970 0.42503 0.18713
|
|
327 12D+2 -0.87437 -0.01436 -0.03240 0.11838 0.28035
|
|
328 12D-2 0.50482 -0.02486 0.11838 0.10429 0.48558
|
|
329 13F 0 0.00000 0.00966 0.00263 0.00455 -0.00405
|
|
330 13F+1 -0.00669 0.00916 -0.00340 0.00569 0.01454
|
|
331 13F-1 0.01158 0.00529 0.00961 -0.00340 0.00839
|
|
332 13F+2 -0.00609 0.00241 -0.01813 0.00653 0.00405
|
|
333 13F-2 0.00352 0.00417 0.00653 -0.01060 0.00702
|
|
334 13F+3 0.01088 0.00000 0.01005 -0.00580 0.00000
|
|
335 13F-3 0.00000 0.00593 -0.00196 -0.00339 -0.03257
|
|
336 14F 0 0.00000 -0.16637 -0.07730 -0.13389 -0.02967
|
|
337 14F+1 0.12494 -0.02653 0.07755 -0.01681 -0.07870
|
|
338 14F-1 -0.21641 -0.01532 -0.10635 0.07755 -0.04544
|
|
339 14F+2 0.00027 0.02958 0.36205 -0.08422 -0.06820
|
|
340 14F-2 -0.00016 0.05124 -0.08422 0.26480 -0.11812
|
|
341 14F+3 -0.49894 0.00000 -0.02210 0.01276 0.00000
|
|
342 14F-3 0.00000 -0.10484 0.06653 0.11523 0.26379
|
|
343 15G 0 0.00000 -0.00160 -0.00312 -0.00540 -0.00281
|
|
344 15G+1 -0.00035 -0.00233 -0.00158 0.00063 -0.00266
|
|
345 15G-1 0.00060 -0.00135 0.00244 -0.00158 -0.00154
|
|
346 15G+2 -0.00178 0.00099 0.00287 -0.00072 0.00649
|
|
347 15G-2 0.00103 0.00171 -0.00072 0.00203 0.01124
|
|
348 15G+3 -0.00464 0.00000 0.00269 -0.00155 0.00000
|
|
349 15G-3 0.00000 0.00647 0.00177 0.00307 0.00504
|
|
350 15G+4 -0.01249 0.00232 -0.00091 -0.00246 0.00491
|
|
351 15G-4 -0.00721 -0.00401 0.00246 0.00374 -0.00850
|
|
201 202 203 204 205
|
|
(A1)--V (E)--V (E)--V (A2)--V (E)--V
|
|
Eigenvalues -- 6.58137 6.61090 6.61090 6.91792 7.02041
|
|
1 1 C 1S 0.02402 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.01936 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.83588 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -7.17163 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 11.34059 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.89438 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.00583 0.00000 0.14279
|
|
8 7PY 0.00000 -0.00583 0.00000 0.00000 0.00000
|
|
9 7PZ 0.04559 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -0.78671 0.00000 -2.19795
|
|
11 8PY 0.00000 -0.78671 0.00000 0.00000 0.00000
|
|
12 8PZ 0.27392 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 2.50584 0.00000 15.48811
|
|
14 9PY 0.00000 2.50584 0.00000 0.00000 0.00000
|
|
15 9PZ -0.50683 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 1.06690 0.00000 8.25064
|
|
17 10PY 0.00000 1.06690 0.00000 0.00000 0.00000
|
|
18 10PZ -1.05223 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.19164 0.00000 0.08691
|
|
20 11PY 0.00000 0.19164 0.00000 0.00000 0.00000
|
|
21 11PZ 0.06299 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.04330 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.02960 0.00000 0.02361
|
|
24 12D-1 0.00000 0.02960 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00175 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00175 0.00000 0.03569
|
|
27 13D 0 0.49561 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.15420 0.00000 -0.27913
|
|
29 13D-1 0.00000 -0.15420 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.13098 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.13098 0.00000 -0.47274
|
|
32 14D 0 -1.13908 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 -1.35627 0.00000 -3.71620
|
|
34 14D-1 0.00000 -1.35627 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -1.11612 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 -1.11612 0.00000 -4.97210
|
|
37 15D 0 -0.28408 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 -0.15682 0.00000 -1.24576
|
|
39 15D-1 0.00000 -0.15682 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 -0.75070 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 -0.75070 0.00000 -2.15481
|
|
42 16F 0 -0.02945 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.03188 0.00000 0.07957
|
|
44 16F-1 0.00000 0.03188 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 -0.01841 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 -0.01841 0.00000 -0.05203
|
|
47 16F+3 0.00000 0.00000 0.00000 -0.16308 0.00000
|
|
48 16F-3 0.04765 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.26190 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 -0.04794 0.00000 -1.18063
|
|
51 17F-1 0.00000 -0.04794 0.00000 0.00000 0.00000
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315 10D+1 0.00628 -0.01926 -0.00529 0.01377 -0.05342
|
|
316 10D-1 0.00363 0.01694 -0.01926 -0.02386 -0.05012
|
|
317 10D+2 -0.01746 -0.04544 0.02706 0.04645 -0.02181
|
|
318 10D-2 -0.03024 0.02706 -0.01419 -0.02682 -0.06927
|
|
319 11D 0 -0.14018 0.14717 0.25491 0.00000 -0.21190
|
|
320 11D+1 -0.13985 0.21654 0.11560 -0.09398 0.55701
|
|
321 11D-1 -0.08074 -0.13444 0.21654 0.16278 0.51002
|
|
322 11D+2 0.10392 0.46391 -0.19520 -0.35593 0.24923
|
|
323 11D-2 0.17999 -0.19520 0.23851 0.20550 0.78996
|
|
324 12D 0 0.14980 -0.21009 -0.36389 0.00000 -0.08186
|
|
325 12D+1 0.36989 -0.33101 -0.58248 -0.35733 0.50501
|
|
326 12D-1 0.21356 -0.20026 -0.33101 0.61892 0.31628
|
|
327 12D+2 0.26698 -0.28031 0.44106 -1.32949 -0.02283
|
|
328 12D-2 0.46242 0.44106 0.22898 0.76758 0.55597
|
|
329 13F 0 0.01802 -0.01154 -0.01999 0.00000 -0.01639
|
|
330 13F+1 -0.00886 -0.00636 0.00591 0.00438 -0.00434
|
|
331 13F-1 -0.00511 0.01325 -0.00636 -0.00759 -0.00686
|
|
332 13F+2 -0.01148 0.00143 -0.00512 0.01646 0.00630
|
|
333 13F-2 -0.01989 -0.00512 -0.00449 -0.00951 0.01130
|
|
334 13F+3 0.00000 0.00557 -0.00322 0.01224 -0.00890
|
|
335 13F-3 -0.02888 -0.00262 -0.00454 0.00000 0.02477
|
|
336 14F 0 -0.16241 0.17030 0.29497 0.00000 -0.02524
|
|
337 14F+1 0.09126 0.01721 -0.23257 -0.01757 0.08532
|
|
338 14F-1 0.05269 -0.25245 0.01721 0.03043 0.03928
|
|
339 14F+2 0.12660 -0.01670 -0.02871 -0.40951 0.01511
|
|
340 14F-2 0.21927 -0.02871 -0.04986 0.23643 0.16596
|
|
341 14F+3 0.00000 -0.05370 0.03101 -0.70401 -0.07248
|
|
342 14F-3 0.45109 0.09260 0.16039 0.00000 0.01217
|
|
343 15G 0 0.00852 -0.00140 -0.00242 0.00000 -0.00758
|
|
344 15G+1 0.00061 -0.00614 0.00196 0.00749 -0.00597
|
|
345 15G-1 0.00035 0.00905 -0.00614 -0.01298 -0.00616
|
|
346 15G+2 0.00403 -0.00166 -0.00382 0.00442 -0.00014
|
|
347 15G-2 0.00698 -0.00382 -0.00607 -0.00255 0.00163
|
|
348 15G+3 0.00000 -0.00362 0.00209 -0.01262 -0.00347
|
|
349 15G-3 0.00218 -0.00736 -0.01275 0.00000 0.00963
|
|
350 15G+4 -0.00526 -0.00857 -0.00157 -0.01627 -0.01234
|
|
351 15G-4 0.00910 0.00157 0.01038 -0.00939 0.00594
|
|
206 207 208 209 210
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 7.02041 7.07994 7.07994 7.17187 7.17187
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.20288 0.00000 0.15977 0.00000
|
|
8 7PY 0.14279 0.00000 0.20288 0.00000 -0.15977
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -3.30736 0.00000 -1.61139 0.00000
|
|
11 8PY -2.19795 0.00000 -3.30736 0.00000 1.61139
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 23.31538 0.00000 13.05997 0.00000
|
|
14 9PY 15.48811 0.00000 23.31538 0.00000 -13.05997
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 13.90351 0.00000 9.38744 0.00000
|
|
17 10PY 8.25064 0.00000 13.90351 0.00000 -9.38745
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.18252 0.00000 0.09275 0.00000
|
|
20 11PY 0.08691 0.00000 0.18252 0.00000 -0.09275
|
|
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 0.02130 0.00000 0.04127 0.00000
|
|
24 12D-1 0.02361 0.00000 0.02130 0.00000 -0.04127
|
|
25 12D+2 0.03569 0.00000 0.04652 0.00000 -0.02562
|
|
26 12D-2 0.00000 0.04652 0.00000 0.02562 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.38439 0.00000 -0.23971 0.00000
|
|
29 13D-1 -0.27913 0.00000 -0.38439 0.00000 0.23971
|
|
30 13D+2 -0.47274 0.00000 -0.43717 0.00000 0.74925
|
|
31 13D-2 0.00000 -0.43717 0.00000 -0.74925 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 -7.98749 0.00000 -2.91497 0.00000
|
|
34 14D-1 -3.71620 0.00000 -7.98749 0.00000 2.91497
|
|
35 14D+2 -4.97210 0.00000 -6.30795 0.00000 7.98243
|
|
36 14D-2 0.00000 -6.30795 0.00000 -7.98243 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 -2.12999 0.00000 -1.59187 0.00000
|
|
39 15D-1 -1.24576 0.00000 -2.12999 0.00000 1.59187
|
|
40 15D+2 -2.15481 0.00000 -3.34438 0.00000 2.51994
|
|
41 15D-2 0.00000 -3.34438 0.00000 -2.51994 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.01754 0.00000 0.09237 0.00000
|
|
44 16F-1 0.07957 0.00000 0.01754 0.00000 -0.09237
|
|
45 16F+2 -0.05203 0.00000 -0.12123 0.00000 0.04768
|
|
46 16F-2 0.00000 -0.12123 0.00000 -0.04768 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 -1.00378 0.00000 -1.23972 0.00000
|
|
51 17F-1 -1.18063 0.00000 -1.00378 0.00000 1.23972
|
|
52 17F+2 0.89802 0.00000 1.85614 0.00000 -1.12856
|
|
53 17F-2 0.00000 1.85614 0.00000 1.12856 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 -0.69603 0.00000 -0.82378 0.00000
|
|
58 18F-1 -0.71154 0.00000 -0.69603 0.00000 0.82378
|
|
59 18F+2 0.48856 0.00000 1.18703 0.00000 -0.75131
|
|
60 18F-2 0.00000 1.18703 0.00000 0.75131 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.08759 0.00000 0.00499 0.00000
|
|
65 19G-1 0.02096 0.00000 0.08759 0.00000 -0.00499
|
|
66 19G+2 0.01244 0.00000 0.01152 0.00000 0.01090
|
|
67 19G-2 0.00000 0.01152 0.00000 -0.01090 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 0.02528 0.00000 0.01319 0.00000 -0.09030
|
|
71 19G-4 0.00000 -0.01319 0.00000 -0.09030 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.48469 0.00000 1.17213 0.00000
|
|
74 20G-1 0.69430 0.00000 0.48469 0.00000 -1.17213
|
|
75 20G+2 0.22063 0.00000 -0.58107 0.00000 -1.68374
|
|
76 20G-2 0.00000 -0.58107 0.00000 1.68374 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 1.29497 0.00000 2.29596 0.00000 0.65173
|
|
80 20G-4 0.00000 -2.29596 0.00000 0.65173 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.03849 0.00000 -0.10004 0.00000
|
|
83 21H-1 -0.00936 0.00000 0.03849 0.00000 0.10004
|
|
84 21H+2 -0.03493 0.00000 -0.00535 0.00000 0.18544
|
|
85 21H-2 0.00000 -0.00535 0.00000 -0.18544 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 -0.09865 0.00000 -0.22100 0.00000 0.02175
|
|
89 21H-4 0.00000 0.22100 0.00000 0.02175 0.00000
|
|
90 21H+5 0.00000 0.00473 0.00000 -0.11722 0.00000
|
|
91 21H-5 0.04021 0.00000 -0.00473 0.00000 -0.11722
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8PX 0.00000 0.00664 0.00000 0.00056 0.00000
|
|
100 8PY -0.00013 0.00000 0.00664 0.00000 -0.00056
|
|
101 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 9PX 0.00000 -0.02887 0.00000 -0.00023 0.00000
|
|
103 9PY -0.00026 0.00000 -0.02887 0.00000 0.00023
|
|
104 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 10PX 0.00000 -0.18751 0.00000 -0.00224 0.00000
|
|
106 10PY -0.01144 0.00000 -0.18751 0.00000 0.00224
|
|
107 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 11PX 0.00000 0.39697 0.00000 0.11170 0.00000
|
|
109 11PY 0.12113 0.00000 0.39697 0.00000 -0.11170
|
|
110 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 12PX 0.00000 -0.42168 0.00000 -0.33704 0.00000
|
|
112 12PY -0.29556 0.00000 -0.42168 0.00000 0.33704
|
|
113 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 13PX 0.00000 -0.07195 0.00000 -0.02394 0.00000
|
|
115 13PY -0.01110 0.00000 -0.07195 0.00000 0.02394
|
|
116 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 14D+1 0.00000 0.34106 0.00000 0.31128 0.00000
|
|
119 14D-1 0.23403 0.00000 0.34106 0.00000 -0.31128
|
|
120 14D+2 0.12787 0.00000 0.16464 0.00000 -0.13006
|
|
121 14D-2 0.00000 0.16464 0.00000 0.13006 0.00000
|
|
122 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 15D+1 0.00000 -0.27462 0.00000 0.07819 0.00000
|
|
124 15D-1 0.02800 0.00000 -0.27462 0.00000 -0.07819
|
|
125 15D+2 -0.02564 0.00000 0.01055 0.00000 0.18689
|
|
126 15D-2 0.00000 0.01055 0.00000 -0.18689 0.00000
|
|
127 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 16D+1 0.00000 0.07288 0.00000 -0.04640 0.00000
|
|
129 16D-1 -0.02580 0.00000 0.07288 0.00000 0.04640
|
|
130 16D+2 0.00391 0.00000 -0.01312 0.00000 -0.05961
|
|
131 16D-2 0.00000 -0.01312 0.00000 0.05961 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 17D+1 0.00000 0.03398 0.00000 -0.00217 0.00000
|
|
134 17D-1 -0.01123 0.00000 0.03398 0.00000 0.00217
|
|
135 17D+2 -0.00062 0.00000 -0.01166 0.00000 -0.04000
|
|
136 17D-2 0.00000 -0.01166 0.00000 0.04000 0.00000
|
|
137 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 18F+1 0.00000 -0.26552 0.00000 -0.20002 0.00000
|
|
139 18F-1 -0.11709 0.00000 -0.26552 0.00000 0.20002
|
|
140 18F+2 -0.07942 0.00000 -0.02900 0.00000 0.25734
|
|
141 18F-2 0.00000 -0.02900 0.00000 -0.25734 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 19F+1 0.00000 0.49847 0.00000 -0.13628 0.00000
|
|
146 19F-1 -0.11124 0.00000 0.49847 0.00000 0.13628
|
|
147 19F+2 -0.02032 0.00000 -0.28585 0.00000 -0.69790
|
|
148 19F-2 0.00000 -0.28585 0.00000 0.69790 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20F+1 0.00000 -0.33443 0.00000 0.03605 0.00000
|
|
153 20F-1 0.06456 0.00000 -0.33443 0.00000 -0.03605
|
|
154 20F+2 0.02711 0.00000 0.22260 0.00000 0.48435
|
|
155 20F-2 0.00000 0.22260 0.00000 -0.48435 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 21G+1 0.00000 0.03408 0.00000 0.11620 0.00000
|
|
160 21G-1 0.08854 0.00000 0.03408 0.00000 -0.11620
|
|
161 21G+2 -0.02408 0.00000 0.00436 0.00000 0.04063
|
|
162 21G-2 0.00000 0.00436 0.00000 -0.04063 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 21G+4 -0.54083 0.00000 0.27137 0.00000 -0.16179
|
|
166 21G-4 0.00000 -0.27137 0.00000 -0.16179 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 22G+1 0.00000 -0.23329 0.00000 0.10398 0.00000
|
|
169 22G-1 -0.00568 0.00000 -0.23329 0.00000 -0.10398
|
|
170 22G+2 0.10757 0.00000 0.25766 0.00000 0.33488
|
|
171 22G-2 0.00000 0.25766 0.00000 -0.33488 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 22G+4 1.06850 0.00000 -0.53449 0.00000 0.27369
|
|
175 22G-4 0.00000 0.53449 0.00000 0.27369 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 23H+1 0.00000 0.26674 0.00000 -0.08378 0.00000
|
|
178 23H-1 0.02527 0.00000 0.26674 0.00000 0.08378
|
|
179 23H+2 0.01047 0.00000 -0.22537 0.00000 -0.53829
|
|
180 23H-2 0.00000 -0.22537 0.00000 0.53829 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 23H+4 0.05887 0.00000 0.06910 0.00000 0.08005
|
|
184 23H-4 0.00000 -0.06910 0.00000 0.08005 0.00000
|
|
185 23H+5 0.00000 -0.00473 0.00000 -0.01327 0.00000
|
|
186 23H-5 0.00789 0.00000 0.00473 0.00000 -0.01327
|
|
187 3 H 1S -0.04091 0.00000 -0.05805 0.00000 0.04915
|
|
188 2S -0.02155 0.00000 0.14522 0.00000 -0.35401
|
|
189 3S -13.21176 0.00000 -20.40053 0.00000 14.27464
|
|
190 4S -7.26014 0.00000 -12.17054 0.00000 8.13514
|
|
191 5S 0.18948 0.00000 0.39709 0.00000 -0.26103
|
|
192 6PX 0.00000 -0.03179 0.00000 -0.00638 0.00000
|
|
193 6PY -0.08633 0.00000 -0.09572 0.00000 0.07702
|
|
194 6PZ 0.00811 0.00000 0.06946 0.00000 -0.01006
|
|
195 7PX 0.00000 0.34629 0.00000 0.03524 0.00000
|
|
196 7PY 0.60124 0.00000 0.60014 0.00000 -0.48903
|
|
197 7PZ -0.00347 0.00000 -0.53315 0.00000 0.01206
|
|
198 8PX 0.00000 -2.64371 0.00000 1.30287 0.00000
|
|
199 8PY 5.35336 0.00000 8.89840 0.00000 -5.54925
|
|
200 8PZ -2.65439 0.00000 -1.89440 0.00000 3.34655
|
|
201 9PX 0.00000 -0.77082 0.00000 -0.11068 0.00000
|
|
202 9PY 2.99515 0.00000 4.92560 0.00000 -3.16046
|
|
203 9PZ -1.21732 0.00000 -1.60589 0.00000 1.27278
|
|
204 10D 0 -0.01779 0.00000 -0.04388 0.00000 0.06085
|
|
205 10D+1 0.00000 0.07507 0.00000 -0.07488 0.00000
|
|
206 10D-1 -0.08236 0.00000 -0.04718 0.00000 0.14294
|
|
207 10D+2 -0.08186 0.00000 -0.15696 0.00000 0.04396
|
|
208 10D-2 0.00000 -0.05559 0.00000 0.06422 0.00000
|
|
209 11D 0 0.24468 0.00000 0.53029 0.00000 -0.64620
|
|
210 11D+1 0.00000 -0.68305 0.00000 0.65077 0.00000
|
|
211 11D-1 0.85147 0.00000 0.64573 0.00000 -1.35147
|
|
212 11D+2 0.93385 0.00000 1.68395 0.00000 -0.60705
|
|
213 11D-2 0.00000 0.62599 0.00000 -0.57705 0.00000
|
|
214 12D 0 0.09453 0.00000 0.44449 0.00000 -0.28459
|
|
215 12D+1 0.00000 -0.42195 0.00000 0.56724 0.00000
|
|
216 12D-1 0.68761 0.00000 0.10382 0.00000 -0.96213
|
|
217 12D+2 0.54279 0.00000 1.23767 0.00000 -0.26417
|
|
218 12D-2 0.00000 1.28461 0.00000 -0.15054 0.00000
|
|
219 13F 0 0.01892 0.00000 0.03500 0.00000 0.00736
|
|
220 13F+1 0.00000 0.01814 0.00000 -0.01396 0.00000
|
|
221 13F-1 -0.00830 0.00000 -0.01410 0.00000 -0.00061
|
|
222 13F+2 0.01494 0.00000 0.03990 0.00000 -0.00879
|
|
223 13F-2 0.00000 -0.00908 0.00000 0.03240 0.00000
|
|
224 13F+3 0.00000 0.02785 0.00000 0.00167 0.00000
|
|
225 13F-3 -0.02860 0.00000 -0.02891 0.00000 0.05141
|
|
226 14F 0 0.02914 0.00000 -0.27864 0.00000 -0.49164
|
|
227 14F+1 0.00000 -0.12702 0.00000 0.22858 0.00000
|
|
228 14F-1 0.10800 0.00000 -0.05573 0.00000 0.12769
|
|
229 14F+2 0.17468 0.00000 -0.18385 0.00000 -0.28681
|
|
230 14F-2 0.00000 0.47109 0.00000 -0.61040 0.00000
|
|
231 14F+3 0.00000 0.33530 0.00000 -0.11755 0.00000
|
|
232 14F-3 -0.01405 0.00000 -0.34699 0.00000 -0.37062
|
|
233 15G 0 0.00876 0.00000 0.00610 0.00000 0.01290
|
|
234 15G+1 0.00000 0.00055 0.00000 0.01163 0.00000
|
|
235 15G-1 -0.00953 0.00000 -0.00129 0.00000 0.02426
|
|
236 15G+2 0.00155 0.00000 -0.00760 0.00000 -0.00648
|
|
237 15G-2 0.00000 -0.00483 0.00000 0.00146 0.00000
|
|
238 15G+3 0.00000 0.02196 0.00000 -0.01160 0.00000
|
|
239 15G-3 -0.01112 0.00000 -0.01745 0.00000 0.01103
|
|
240 15G+4 -0.01307 0.00000 -0.02324 0.00000 0.00555
|
|
241 15G-4 0.00000 -0.01907 0.00000 -0.00839 0.00000
|
|
242 4 H 1S 0.02046 -0.05027 0.02902 -0.04257 -0.02457
|
|
243 2S 0.01078 0.12576 -0.07261 0.30658 0.17700
|
|
244 3S 6.60588 -17.66737 10.20026 -12.36220 -7.13732
|
|
245 4S 3.63007 -10.54000 6.08527 -7.04524 -4.06757
|
|
246 5S -0.09474 0.34389 -0.19854 0.22606 0.13051
|
|
247 6PX 0.02897 -0.07974 0.02768 -0.05936 -0.03059
|
|
248 6PY -0.03615 0.02768 -0.04777 0.03059 0.02404
|
|
249 6PZ -0.00406 0.06015 -0.03473 0.00872 0.00503
|
|
250 7PX -0.17249 0.53667 -0.10992 0.37558 0.19650
|
|
251 7PY 0.30248 -0.10992 0.40975 -0.19650 -0.14869
|
|
252 7PZ 0.00173 -0.46172 0.26657 -0.01045 -0.00603
|
|
253 8PX -2.91953 6.01287 -4.99788 4.48766 1.83874
|
|
254 8PY 0.29658 -4.99788 0.24182 -1.83874 -2.36446
|
|
255 8PZ 1.32719 -1.64060 0.94720 -2.89819 -1.67327
|
|
256 9PX -1.40410 3.50150 -2.46662 2.34268 1.41645
|
|
257 9PY 0.56319 -2.46662 0.65329 -1.41645 -0.70711
|
|
258 9PZ 0.60866 -1.39074 0.80295 -1.10226 -0.63639
|
|
259 10D 0 0.00890 -0.03800 0.02194 -0.05270 -0.03042
|
|
260 10D+1 0.05012 -0.01662 0.05294 -0.12592 -0.02947
|
|
261 10D-1 0.00445 0.05294 0.04451 0.02947 0.09189
|
|
262 10D+2 -0.04408 0.04390 -0.08093 0.04684 -0.03718
|
|
263 10D-2 0.02181 -0.13162 0.04390 -0.01691 -0.04684
|
|
264 11D 0 -0.12234 0.45924 -0.26514 0.55963 0.32310
|
|
265 11D+1 -0.51002 0.31354 -0.57538 1.17630 0.30341
|
|
266 11D-1 -0.03191 -0.57538 -0.35085 -0.30341 -0.82595
|
|
267 11D+2 0.50217 -0.45811 0.89048 -0.51273 0.28103
|
|
268 11D-2 -0.24923 1.41946 -0.45811 0.31102 0.51273
|
|
269 12D 0 -0.04726 0.38494 -0.22224 0.24647 0.14230
|
|
270 12D+1 -0.31628 -0.02762 -0.22767 0.86341 0.17099
|
|
271 12D-1 0.13980 -0.22767 -0.29051 -0.17099 -0.66597
|
|
272 12D+2 0.58233 0.02032 1.27287 -0.17958 0.04686
|
|
273 12D-2 0.02283 1.24941 0.02032 0.16050 0.17958
|
|
274 13F 0 -0.00946 0.03031 -0.01750 -0.00637 -0.00368
|
|
275 13F+1 0.00686 -0.00604 0.01396 -0.00304 0.00631
|
|
276 13F-1 0.00357 0.01396 0.01008 -0.00631 0.01032
|
|
277 13F+2 0.00403 -0.02121 0.00317 0.01022 -0.02649
|
|
278 13F-2 -0.00630 0.02766 -0.02121 0.01469 -0.01022
|
|
279 13F+3 -0.01542 -0.01393 -0.02412 -0.00084 0.00145
|
|
280 13F-3 0.01430 -0.02504 0.01446 -0.04452 -0.02571
|
|
281 14F 0 -0.01457 -0.24131 0.13932 0.42577 0.24582
|
|
282 14F+1 -0.03928 -0.07355 -0.03087 -0.03862 -0.15427
|
|
283 14F-1 0.03996 -0.03087 -0.10920 0.15427 -0.13951
|
|
284 14F+2 0.14850 0.28360 0.30736 -0.38850 0.38609
|
|
285 14F-2 -0.01511 -0.02011 0.28360 0.06251 0.38850
|
|
286 14F+3 -0.12554 -0.16765 -0.29038 0.05877 -0.10180
|
|
287 14F-3 0.00703 -0.30050 0.17349 0.32096 0.18531
|
|
288 15G 0 -0.00438 0.00528 -0.00305 -0.01117 -0.00645
|
|
289 15G+1 0.00616 -0.00083 0.00080 -0.01529 -0.01554
|
|
290 15G-1 0.00113 0.00080 0.00009 0.01554 -0.00266
|
|
291 15G+2 0.00180 0.00120 -0.00552 -0.00217 -0.00271
|
|
292 15G-2 0.00014 -0.00691 0.00120 0.00522 0.00217
|
|
293 15G+3 -0.00601 -0.01098 -0.01902 0.00580 -0.01005
|
|
294 15G-3 0.00556 -0.01511 0.00873 -0.00955 -0.00551
|
|
295 15G+4 0.00831 0.01832 0.00849 0.00603 -0.00491
|
|
296 15G-4 -0.01234 0.01266 -0.01832 0.00206 0.00603
|
|
297 5 H 1S 0.02046 0.05027 0.02902 0.04257 -0.02457
|
|
298 2S 0.01078 -0.12576 -0.07261 -0.30658 0.17700
|
|
299 3S 6.60588 17.66737 10.20026 12.36220 -7.13732
|
|
300 4S 3.63007 10.54000 6.08527 7.04524 -4.06757
|
|
301 5S -0.09474 -0.34389 -0.19854 -0.22606 0.13051
|
|
302 6PX -0.02897 -0.07974 -0.02768 -0.05936 0.03059
|
|
303 6PY -0.03615 -0.02768 -0.04777 -0.03059 0.02404
|
|
304 6PZ -0.00406 -0.06015 -0.03473 -0.00872 0.00503
|
|
305 7PX 0.17249 0.53667 0.10992 0.37558 -0.19650
|
|
306 7PY 0.30248 0.10992 0.40975 0.19650 -0.14869
|
|
307 7PZ 0.00173 0.46172 0.26657 0.01045 -0.00603
|
|
308 8PX 2.91953 6.01287 4.99788 4.48766 -1.83874
|
|
309 8PY 0.29658 4.99788 0.24182 1.83874 -2.36446
|
|
310 8PZ 1.32719 1.64060 0.94720 2.89819 -1.67327
|
|
311 9PX 1.40410 3.50150 2.46662 2.34268 -1.41645
|
|
312 9PY 0.56319 2.46662 0.65329 1.41645 -0.70711
|
|
313 9PZ 0.60866 1.39074 0.80295 1.10226 -0.63639
|
|
314 10D 0 0.00890 0.03800 0.02194 0.05270 -0.03042
|
|
315 10D+1 -0.05012 -0.01662 -0.05294 -0.12592 0.02947
|
|
316 10D-1 0.00445 -0.05294 0.04451 -0.02947 0.09189
|
|
317 10D+2 -0.04408 -0.04390 -0.08093 -0.04684 -0.03718
|
|
318 10D-2 -0.02181 -0.13162 -0.04390 -0.01691 0.04684
|
|
319 11D 0 -0.12234 -0.45924 -0.26514 -0.55963 0.32310
|
|
320 11D+1 0.51002 0.31354 0.57538 1.17630 -0.30341
|
|
321 11D-1 -0.03191 0.57538 -0.35085 0.30341 -0.82595
|
|
322 11D+2 0.50217 0.45811 0.89048 0.51273 0.28103
|
|
323 11D-2 0.24923 1.41946 0.45811 0.31102 -0.51273
|
|
324 12D 0 -0.04726 -0.38494 -0.22224 -0.24647 0.14230
|
|
325 12D+1 0.31628 -0.02762 0.22767 0.86341 -0.17099
|
|
326 12D-1 0.13980 0.22767 -0.29051 0.17099 -0.66597
|
|
327 12D+2 0.58233 -0.02032 1.27287 0.17958 0.04686
|
|
328 12D-2 -0.02283 1.24941 -0.02032 0.16050 -0.17958
|
|
329 13F 0 -0.00946 -0.03031 -0.01750 0.00637 -0.00368
|
|
330 13F+1 -0.00686 -0.00604 -0.01396 -0.00304 -0.00631
|
|
331 13F-1 0.00357 -0.01396 0.01008 0.00631 0.01032
|
|
332 13F+2 0.00403 0.02121 0.00317 -0.01022 -0.02649
|
|
333 13F-2 0.00630 0.02766 0.02121 0.01469 0.01022
|
|
334 13F+3 0.01542 -0.01393 0.02412 -0.00084 -0.00145
|
|
335 13F-3 0.01430 0.02504 0.01446 0.04452 -0.02571
|
|
336 14F 0 -0.01457 0.24131 0.13932 -0.42577 0.24582
|
|
337 14F+1 0.03928 -0.07355 0.03087 -0.03862 0.15427
|
|
338 14F-1 0.03996 0.03087 -0.10920 -0.15427 -0.13951
|
|
339 14F+2 0.14850 -0.28360 0.30736 0.38850 0.38609
|
|
340 14F-2 0.01511 -0.02011 -0.28360 0.06251 -0.38850
|
|
341 14F+3 0.12554 -0.16765 0.29038 0.05877 0.10180
|
|
342 14F-3 0.00703 0.30050 0.17349 -0.32096 0.18531
|
|
343 15G 0 -0.00438 -0.00528 -0.00305 0.01117 -0.00645
|
|
344 15G+1 -0.00616 -0.00083 -0.00080 -0.01529 0.01554
|
|
345 15G-1 0.00113 -0.00080 0.00009 -0.01554 -0.00266
|
|
346 15G+2 0.00180 -0.00120 -0.00552 0.00217 -0.00271
|
|
347 15G-2 -0.00014 -0.00691 -0.00120 0.00522 -0.00217
|
|
348 15G+3 0.00601 -0.01098 0.01902 0.00580 0.01005
|
|
349 15G-3 0.00556 0.01511 0.00873 0.00955 -0.00551
|
|
350 15G+4 0.00831 -0.01832 0.00849 -0.00603 -0.00491
|
|
351 15G-4 0.01234 0.01266 0.01832 0.00206 -0.00603
|
|
211 212 213 214 215
|
|
(A1)--V (E)--V (E)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 7.20912 7.21805 7.21805 7.29234 7.32452
|
|
1 1 C 1S -0.00384 0.00000 0.00000 0.00000 0.00060
|
|
2 2S 0.05939 0.00000 0.00000 0.00000 -0.01778
|
|
3 3S 0.08035 0.00000 0.00000 0.00000 0.48612
|
|
4 4S 0.24348 0.00000 0.00000 0.00000 -6.81015
|
|
5 5S 2.11034 -0.00001 0.00000 0.00000 12.44597
|
|
6 6S 0.16948 0.00000 0.00000 0.00000 -1.77928
|
|
7 7PX 0.00000 0.00000 -0.08094 0.00000 0.00000
|
|
8 7PY 0.00000 -0.08094 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00948 0.00000 0.00000 0.00000 0.11511
|
|
10 8PX 0.00000 0.00000 -0.93597 0.00000 0.00000
|
|
11 8PY 0.00000 -0.93597 0.00000 0.00000 0.00000
|
|
12 8PZ -0.82862 0.00000 0.00000 0.00000 2.50512
|
|
13 9PX 0.00000 0.00000 0.37893 0.00000 0.00000
|
|
14 9PY 0.00000 0.37893 0.00000 0.00000 0.00000
|
|
15 9PZ 2.93427 0.00000 0.00000 0.00000 -11.43206
|
|
16 10PX 0.00000 0.00000 1.63253 0.00000 0.00000
|
|
17 10PY 0.00000 1.63253 0.00000 0.00000 0.00000
|
|
18 10PZ -1.45400 0.00000 0.00000 0.00000 -5.70938
|
|
19 11PX 0.00000 0.00000 0.05513 0.00000 0.00000
|
|
20 11PY 0.00000 0.05513 0.00000 0.00000 0.00000
|
|
21 11PZ -0.09055 0.00000 0.00000 0.00000 -0.32732
|
|
22 12D 0 0.03679 0.00000 0.00000 0.00000 -0.12738
|
|
23 12D+1 0.00000 0.00000 -0.03864 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.03864 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.05517 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.05517 0.00000 0.00000
|
|
27 13D 0 -0.09557 0.00000 0.00000 0.00000 0.70790
|
|
28 13D+1 0.00000 0.00000 0.14673 0.00000 0.00000
|
|
29 13D-1 0.00000 0.14673 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.40479 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.40479 0.00000 0.00000
|
|
32 14D 0 -0.39061 0.00000 0.00000 0.00000 0.29094
|
|
33 14D+1 0.00000 0.00000 4.77859 0.00000 0.00000
|
|
34 14D-1 0.00001 4.77859 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 2.91311 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 2.91311 0.00000 0.00000
|
|
37 15D 0 -0.39863 0.00000 0.00000 0.00000 -0.87303
|
|
38 15D+1 0.00000 0.00000 1.32107 0.00000 0.00000
|
|
39 15D-1 0.00000 1.32107 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 -0.21451 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 -0.21451 0.00000 0.00000
|
|
42 16F 0 0.03157 0.00000 0.00000 0.00000 -0.08959
|
|
43 16F+1 0.00000 0.00000 0.18494 0.00000 0.00000
|
|
44 16F-1 0.00000 0.18494 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.06816 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.06816 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 -0.07938 0.00000
|
|
48 16F-3 -0.00896 0.00000 0.00000 0.00000 0.08323
|
|
49 17F 0 -0.04607 0.00000 0.00000 0.00000 0.75885
|
|
50 17F+1 0.00000 0.00000 -1.54619 0.00000 0.00000
|
|
51 17F-1 0.00000 -1.54619 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 -1.75184 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 -1.75184 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 1.23823 0.00000
|
|
55 17F-3 0.10129 0.00000 0.00000 0.00000 -0.35465
|
|
56 18F 0 0.29297 0.00000 0.00000 0.00000 1.42386
|
|
57 18F+1 0.00000 0.00000 -0.86744 0.00000 0.00000
|
|
58 18F-1 0.00000 -0.86744 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 -1.68634 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 -1.68634 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 2.62173 0.00000
|
|
62 18F-3 -0.32463 0.00000 0.00000 0.00000 -1.19159
|
|
63 19G 0 -0.04356 0.00000 0.00000 0.00000 0.09432
|
|
64 19G+1 0.00000 0.00000 -0.11031 0.00000 0.00000
|
|
65 19G-1 0.00000 -0.11031 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.02876 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.02876 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 -0.05404 0.00000
|
|
69 19G-3 0.03216 0.00000 0.00000 0.00000 -0.06194
|
|
70 19G+4 0.00000 -0.03277 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.03277 0.00000 0.00000
|
|
72 20G 0 0.77541 0.00000 0.00000 0.00000 -1.57750
|
|
73 20G+1 0.00000 0.00000 0.47227 0.00000 0.00000
|
|
74 20G-1 0.00000 0.47227 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.42882 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.42882 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 -0.14050 0.00000
|
|
78 20G-3 -0.40093 0.00000 0.00000 0.00000 1.15743
|
|
79 20G+4 0.00000 0.99026 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 -0.99026 0.00000 0.00000
|
|
81 21H 0 -0.09600 0.00000 0.00000 0.00000 0.13312
|
|
82 21H+1 0.00000 0.00000 0.07168 0.00000 0.00000
|
|
83 21H-1 0.00000 0.07168 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.09140 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.09140 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.02218 0.00000
|
|
87 21H-3 0.01629 0.00000 0.00000 0.00000 -0.22404
|
|
88 21H+4 0.00000 -0.04504 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.04504 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00586 0.00000 0.00000
|
|
91 21H-5 0.00000 -0.00586 0.00000 0.00000 0.00000
|
|
92 2 Cl 1S 0.05323 0.00000 0.00000 0.00000 -0.01416
|
|
93 2S -0.00378 0.00000 0.00000 0.00000 0.01043
|
|
94 3S 0.68492 0.00000 0.00000 0.00000 -0.15537
|
|
95 4S 1.53322 0.00000 0.00000 0.00000 -0.06211
|
|
96 5S -1.26027 0.00000 0.00000 0.00000 -1.55703
|
|
97 6S 0.59765 0.00000 0.00000 0.00000 2.45068
|
|
98 7S -0.27648 0.00000 0.00000 0.00000 2.58739
|
|
99 8PX 0.00000 0.00000 -0.00971 0.00000 0.00000
|
|
100 8PY 0.00000 -0.00971 0.00000 0.00000 0.00000
|
|
101 8PZ 0.00937 0.00000 0.00000 0.00000 -0.02441
|
|
102 9PX 0.00000 0.00000 0.03604 0.00000 0.00000
|
|
103 9PY 0.00000 0.03604 0.00000 0.00000 0.00000
|
|
104 9PZ -0.04805 0.00000 0.00000 0.00000 0.11291
|
|
105 10PX 0.00000 0.00000 0.19553 0.00000 0.00000
|
|
106 10PY 0.00000 0.19553 0.00000 0.00000 0.00000
|
|
107 10PZ -0.34151 0.00000 0.00000 0.00000 0.74129
|
|
108 11PX 0.00000 0.00000 -0.07921 0.00000 0.00000
|
|
109 11PY 0.00000 -0.07921 0.00000 0.00000 0.00000
|
|
110 11PZ 0.52124 0.00000 0.00000 0.00000 -0.64671
|
|
111 12PX 0.00000 0.00000 -0.81298 0.00000 0.00000
|
|
112 12PY 0.00000 -0.81298 0.00000 0.00000 0.00000
|
|
113 12PZ 0.27453 0.00000 0.00000 0.00000 -2.74629
|
|
114 13PX 0.00000 0.00000 -0.03318 0.00000 0.00000
|
|
115 13PY 0.00000 -0.03318 0.00000 0.00000 0.00000
|
|
116 13PZ 0.10665 0.00000 0.00000 0.00000 -0.45807
|
|
117 14D 0 -0.46367 0.00000 0.00000 0.00000 1.13795
|
|
118 14D+1 0.00000 0.00000 0.56647 0.00000 0.00000
|
|
119 14D-1 0.00000 0.56647 0.00000 0.00000 0.00000
|
|
120 14D+2 0.00000 0.04641 0.00000 0.00000 0.00000
|
|
121 14D-2 0.00000 0.00000 0.04641 0.00000 0.00000
|
|
122 15D 0 -0.44716 0.00000 0.00000 0.00000 1.06038
|
|
123 15D+1 0.00000 0.00000 0.41272 0.00000 0.00000
|
|
124 15D-1 0.00000 0.41272 0.00000 0.00000 0.00000
|
|
125 15D+2 0.00000 0.10651 0.00000 0.00000 0.00000
|
|
126 15D-2 0.00000 0.00000 0.10651 0.00000 0.00000
|
|
127 16D 0 0.13756 0.00000 0.00000 0.00000 -0.34917
|
|
128 16D+1 0.00000 0.00000 -0.15200 0.00000 0.00000
|
|
129 16D-1 0.00000 -0.15200 0.00000 0.00000 0.00000
|
|
130 16D+2 0.00000 -0.02943 0.00000 0.00000 0.00000
|
|
131 16D-2 0.00000 0.00000 -0.02943 0.00000 0.00000
|
|
132 17D 0 0.02965 0.00000 0.00000 0.00000 -0.12010
|
|
133 17D+1 0.00000 0.00000 -0.09440 0.00000 0.00000
|
|
134 17D-1 0.00000 -0.09440 0.00000 0.00000 0.00000
|
|
135 17D+2 0.00000 -0.02497 0.00000 0.00000 0.00000
|
|
136 17D-2 0.00000 0.00000 -0.02497 0.00000 0.00000
|
|
137 18F 0 0.23800 0.00000 0.00000 0.00000 -0.08339
|
|
138 18F+1 0.00000 0.00000 -0.00413 0.00000 0.00000
|
|
139 18F-1 0.00000 -0.00413 0.00000 0.00000 0.00000
|
|
140 18F+2 0.00000 0.04255 0.00000 0.00000 0.00000
|
|
141 18F-2 0.00000 0.00000 0.04255 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 -0.16754 0.00000
|
|
143 18F-3 0.16623 0.00000 0.00000 0.00000 0.16299
|
|
144 19F 0 0.50425 0.00000 0.00000 0.00000 -1.51939
|
|
145 19F+1 0.00000 0.00000 -1.00639 0.00000 0.00000
|
|
146 19F-1 0.00000 -1.00639 0.00000 0.00000 0.00000
|
|
147 19F+2 0.00000 -0.26597 0.00000 0.00000 0.00000
|
|
148 19F-2 0.00000 0.00000 -0.26597 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.02403 0.00000
|
|
150 19F-3 -0.14158 0.00000 0.00000 0.00000 -0.15051
|
|
151 20F 0 -0.24376 0.00000 0.00000 0.00000 0.80119
|
|
152 20F+1 0.00000 0.00000 0.65501 0.00000 0.00000
|
|
153 20F-1 0.00000 0.65501 0.00000 0.00000 0.00000
|
|
154 20F+2 0.00000 0.17866 0.00000 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00000 0.17866 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.01321 0.00000
|
|
157 20F-3 0.08331 0.00000 0.00000 0.00000 0.09010
|
|
158 21G 0 -0.34627 0.00000 0.00000 0.00000 0.46200
|
|
159 21G+1 0.00000 0.00000 0.19888 0.00000 0.00000
|
|
160 21G-1 0.00000 0.19888 0.00000 0.00000 0.00000
|
|
161 21G+2 0.00000 -0.13270 0.00000 0.00000 0.00000
|
|
162 21G-2 0.00000 0.00000 -0.13270 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.74126 0.00000
|
|
164 21G-3 -0.70943 0.00000 0.00000 0.00000 -0.29413
|
|
165 21G+4 0.00000 0.15089 0.00000 0.00000 0.00000
|
|
166 21G-4 0.00000 0.00000 -0.15089 0.00000 0.00000
|
|
167 22G 0 0.09048 0.00000 0.00000 0.00000 0.21681
|
|
168 22G+1 0.00000 0.00000 0.22181 0.00000 0.00000
|
|
169 22G-1 0.00000 0.22181 0.00000 0.00000 0.00000
|
|
170 22G+2 0.00000 0.30639 0.00000 0.00000 0.00000
|
|
171 22G-2 0.00000 0.00000 0.30639 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 -1.04610 0.00000
|
|
173 22G-3 1.12932 0.00000 0.00000 0.00000 0.44885
|
|
174 22G+4 0.00000 -0.25647 0.00000 0.00000 0.00000
|
|
175 22G-4 0.00000 0.00000 0.25647 0.00000 0.00000
|
|
176 23H 0 0.28687 0.00000 0.00000 0.00000 -0.52150
|
|
177 23H+1 0.00000 0.00000 -0.27285 0.00000 0.00000
|
|
178 23H-1 0.00000 -0.27285 0.00000 0.00000 0.00000
|
|
179 23H+2 0.00000 0.01194 0.00000 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00000 0.01194 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 -0.34778 0.00000
|
|
182 23H-3 0.26540 0.00000 0.00000 0.00000 0.00750
|
|
183 23H+4 0.00000 -0.02640 0.00000 0.00000 0.00000
|
|
184 23H-4 0.00000 0.00000 0.02640 0.00000 0.00000
|
|
185 23H+5 0.00000 0.00000 -0.00357 0.00000 0.00000
|
|
186 23H-5 0.00000 0.00357 0.00000 0.00000 0.00000
|
|
187 3 H 1S 0.00403 0.00990 0.00000 0.00000 -0.01551
|
|
188 2S 0.20040 -0.82855 0.00000 0.00000 -0.30880
|
|
189 3S -0.54654 4.54635 0.00000 0.00000 -4.88891
|
|
190 4S -0.39445 -0.12389 0.00000 0.00000 -0.53519
|
|
191 5S 0.00976 0.12690 0.00000 0.00000 0.02633
|
|
192 6PX 0.00000 0.00000 -0.06201 0.09005 0.00000
|
|
193 6PY 0.01671 -0.10583 0.00000 0.00000 -0.03773
|
|
194 6PZ -0.01268 -0.12647 0.00000 0.00000 0.08130
|
|
195 7PX 0.00000 0.00000 0.61808 -0.88712 0.00000
|
|
196 7PY -0.14855 1.15095 0.00000 0.00000 0.33567
|
|
197 7PZ 0.11456 1.17892 0.00000 0.00000 -0.80566
|
|
198 8PX 0.00000 0.00000 -2.63189 2.47761 0.00000
|
|
199 8PY -0.07561 -4.23278 0.00000 0.00000 1.77304
|
|
200 8PZ -0.87564 -3.26361 0.00000 0.00000 2.55357
|
|
201 9PX 0.00000 0.00000 -0.59639 0.82465 0.00000
|
|
202 9PY 0.20754 -1.13303 0.00000 0.00000 0.47006
|
|
203 9PZ 0.26585 -1.63595 0.00000 0.00000 1.15773
|
|
204 10D 0 0.01809 0.06283 0.00000 0.00000 -0.02327
|
|
205 10D+1 0.00000 0.00000 0.03019 -0.01058 0.00000
|
|
206 10D-1 -0.03335 -0.04919 0.00000 0.00000 0.05832
|
|
207 10D+2 0.01423 0.07723 0.00000 0.00000 -0.02998
|
|
208 10D-2 0.00000 0.00000 -0.06946 0.03877 0.00000
|
|
209 11D 0 -0.22647 -0.53688 0.00000 0.00000 0.32667
|
|
210 11D+1 0.00000 0.00000 -0.30826 0.10154 0.00000
|
|
211 11D-1 0.35047 0.49373 0.00000 0.00000 -0.56489
|
|
212 11D+2 -0.15577 -0.57956 0.00000 0.00000 0.44797
|
|
213 11D-2 0.00000 0.00000 0.68355 -0.30452 0.00000
|
|
214 12D 0 0.17299 -1.75556 0.00000 0.00000 0.63068
|
|
215 12D+1 0.00000 0.00000 -0.49146 0.69953 0.00000
|
|
216 12D-1 0.20394 1.62740 0.00000 0.00000 -1.81681
|
|
217 12D+2 -0.00047 -1.47822 0.00000 0.00000 0.00015
|
|
218 12D-2 0.00000 0.00000 1.19984 -0.94891 0.00000
|
|
219 13F 0 -0.00633 -0.00149 0.00000 0.00000 0.01951
|
|
220 13F+1 0.00000 0.00000 -0.00351 -0.00991 0.00000
|
|
221 13F-1 0.00786 -0.01002 0.00000 0.00000 -0.00954
|
|
222 13F+2 0.00298 -0.02124 0.00000 0.00000 0.01186
|
|
223 13F-2 0.00000 0.00000 -0.01675 0.01340 0.00000
|
|
224 13F+3 0.00000 0.00000 -0.00053 0.00525 0.00000
|
|
225 13F-3 -0.00027 -0.01541 0.00000 0.00000 -0.01317
|
|
226 14F 0 0.19354 0.12203 0.00000 0.00000 -0.58544
|
|
227 14F+1 0.00000 0.00000 0.15078 0.11906 0.00000
|
|
228 14F-1 -0.01181 0.95566 0.00000 0.00000 -0.40588
|
|
229 14F+2 0.14546 0.54289 0.00000 0.00000 -0.58676
|
|
230 14F-2 0.00000 0.00000 0.48152 -0.30431 0.00000
|
|
231 14F+3 0.00000 0.00000 0.48782 -0.29658 0.00000
|
|
232 14F-3 0.04170 0.55654 0.00000 0.00000 -0.00575
|
|
233 15G 0 0.00621 0.02914 0.00000 0.00000 -0.01029
|
|
234 15G+1 0.00000 0.00000 0.00157 -0.00930 0.00000
|
|
235 15G-1 0.00303 -0.00019 0.00000 0.00000 0.00402
|
|
236 15G+2 -0.00265 0.01998 0.00000 0.00000 -0.00355
|
|
237 15G-2 0.00000 0.00000 0.01069 0.00726 0.00000
|
|
238 15G+3 0.00000 0.00000 -0.00464 -0.00624 0.00000
|
|
239 15G-3 -0.00895 -0.00075 0.00000 0.00000 0.02151
|
|
240 15G+4 0.00555 0.00965 0.00000 0.00000 -0.00704
|
|
241 15G-4 0.00000 0.00000 -0.02287 0.00918 0.00000
|
|
242 4 H 1S 0.00403 -0.00495 0.00857 0.00000 -0.01551
|
|
243 2S 0.20041 0.41428 -0.71755 0.00000 -0.30880
|
|
244 3S -0.54654 -2.27317 3.93726 0.00000 -4.88891
|
|
245 4S -0.39445 0.06195 -0.10729 0.00000 -0.53519
|
|
246 5S 0.00976 -0.06345 0.10990 0.00000 0.02633
|
|
247 6PX 0.01447 0.01897 -0.09488 -0.04503 -0.03268
|
|
248 6PY -0.00836 -0.07297 0.01897 -0.07799 0.01887
|
|
249 6PZ -0.01268 0.06324 -0.10953 0.00000 0.08130
|
|
250 7PX -0.12865 -0.23074 1.01773 0.44356 0.29070
|
|
251 7PY 0.07427 0.75130 -0.23074 0.76827 -0.16784
|
|
252 7PZ 0.11455 -0.58946 1.02097 0.00000 -0.80566
|
|
253 8PX -0.06548 0.69321 -3.83255 -1.23880 1.53550
|
|
254 8PY 0.03780 -3.03211 0.69321 -2.14567 -0.88652
|
|
255 8PZ -0.87563 1.63181 -2.82637 0.00000 2.55357
|
|
256 9PX 0.17974 0.23237 -0.99887 -0.41233 0.40709
|
|
257 9PY -0.10377 -0.73055 0.23237 -0.71417 -0.23503
|
|
258 9PZ 0.26585 0.81797 -1.41677 0.00000 1.15773
|
|
259 10D 0 0.01809 -0.03142 0.05441 0.00000 -0.02327
|
|
260 10D+1 -0.02888 0.03437 -0.02935 0.00529 0.05051
|
|
261 10D-1 0.01667 0.01034 0.03437 0.00916 -0.02916
|
|
262 10D+2 -0.00712 -0.03279 -0.06352 -0.03358 0.01499
|
|
263 10D-2 0.01233 -0.06352 0.04056 -0.01939 -0.02597
|
|
264 11D 0 -0.22647 0.26844 -0.46495 0.00000 0.32667
|
|
265 11D+1 0.30351 -0.34727 0.29323 -0.05077 -0.48921
|
|
266 11D-1 -0.17523 -0.10776 -0.34727 -0.08793 0.28245
|
|
267 11D+2 0.07789 0.36778 0.54694 0.26372 -0.22398
|
|
268 11D-2 -0.13490 0.54694 -0.26378 0.15226 0.38795
|
|
269 12D 0 0.17299 0.87778 -1.52036 0.00000 0.63068
|
|
270 12D+1 0.17661 -0.91749 1.09768 -0.34977 -1.57341
|
|
271 12D-1 -0.10197 0.03825 -0.91749 -0.60581 0.90841
|
|
272 12D+2 0.00024 0.53032 1.15963 0.82178 -0.00007
|
|
273 12D-2 -0.00041 1.15963 -0.80870 0.47446 0.00013
|
|
274 13F 0 -0.00633 0.00074 -0.00129 0.00000 0.01951
|
|
275 13F+1 0.00681 0.00282 -0.00839 0.00495 -0.00826
|
|
276 13F-1 -0.00393 -0.00513 0.00282 0.00858 0.00477
|
|
277 13F+2 -0.00149 -0.01787 0.00195 -0.01160 -0.00593
|
|
278 13F-2 0.00258 0.00195 -0.02012 -0.00670 0.01027
|
|
279 13F+3 0.00000 0.00046 0.00027 0.00525 0.00000
|
|
280 13F-3 -0.00027 0.00770 -0.01334 0.00000 -0.01317
|
|
281 14F 0 0.19354 -0.06102 0.10568 0.00000 -0.58544
|
|
282 14F+1 -0.01023 -0.34852 0.75444 -0.05953 -0.35151
|
|
283 14F-1 0.00590 0.35200 -0.34852 -0.10310 0.20294
|
|
284 14F+2 -0.07273 0.49686 -0.02657 0.26354 0.29338
|
|
285 14F-2 0.12597 -0.02657 0.52755 0.15216 -0.50815
|
|
286 14F+3 0.00000 -0.42247 -0.24391 -0.29658 0.00000
|
|
287 14F-3 0.04170 -0.27827 0.48197 0.00000 -0.00575
|
|
288 15G 0 0.00621 -0.01457 0.02524 0.00000 -0.01029
|
|
289 15G+1 0.00262 0.00076 0.00025 0.00465 0.00348
|
|
290 15G-1 -0.00151 0.00113 0.00076 0.00805 -0.00201
|
|
291 15G+2 0.00133 0.01301 -0.00402 -0.00629 0.00178
|
|
292 15G-2 -0.00230 -0.00402 0.01765 -0.00363 -0.00308
|
|
293 15G+3 0.00000 0.00402 0.00232 -0.00624 0.00000
|
|
294 15G-3 -0.00895 0.00038 -0.00065 0.00000 0.02151
|
|
295 15G+4 -0.00277 0.01957 0.00572 0.00795 0.00352
|
|
296 15G-4 -0.00480 -0.00572 -0.01296 -0.00459 0.00609
|
|
297 5 H 1S 0.00403 -0.00495 -0.00857 0.00000 -0.01551
|
|
298 2S 0.20041 0.41428 0.71755 0.00000 -0.30880
|
|
299 3S -0.54654 -2.27317 -3.93726 0.00000 -4.88891
|
|
300 4S -0.39445 0.06195 0.10729 0.00000 -0.53519
|
|
301 5S 0.00976 -0.06345 -0.10990 0.00000 0.02633
|
|
302 6PX -0.01447 -0.01897 -0.09488 -0.04503 0.03268
|
|
303 6PY -0.00836 -0.07297 -0.01897 0.07799 0.01887
|
|
304 6PZ -0.01268 0.06324 0.10953 0.00000 0.08130
|
|
305 7PX 0.12865 0.23074 1.01773 0.44356 -0.29070
|
|
306 7PY 0.07427 0.75130 0.23074 -0.76827 -0.16784
|
|
307 7PZ 0.11455 -0.58946 -1.02097 0.00000 -0.80566
|
|
308 8PX 0.06548 -0.69321 -3.83255 -1.23880 -1.53550
|
|
309 8PY 0.03780 -3.03211 -0.69321 2.14567 -0.88652
|
|
310 8PZ -0.87563 1.63181 2.82637 0.00000 2.55357
|
|
311 9PX -0.17974 -0.23237 -0.99887 -0.41233 -0.40709
|
|
312 9PY -0.10377 -0.73055 -0.23237 0.71417 -0.23503
|
|
313 9PZ 0.26585 0.81797 1.41677 0.00000 1.15773
|
|
314 10D 0 0.01809 -0.03142 -0.05441 0.00000 -0.02327
|
|
315 10D+1 0.02888 -0.03437 -0.02935 0.00529 -0.05051
|
|
316 10D-1 0.01667 0.01034 -0.03437 -0.00916 -0.02916
|
|
317 10D+2 -0.00712 -0.03279 0.06352 0.03358 0.01499
|
|
318 10D-2 -0.01233 0.06352 0.04056 -0.01939 0.02597
|
|
319 11D 0 -0.22647 0.26844 0.46495 0.00000 0.32667
|
|
320 11D+1 -0.30351 0.34727 0.29323 -0.05077 0.48921
|
|
321 11D-1 -0.17523 -0.10776 0.34727 0.08793 0.28245
|
|
322 11D+2 0.07789 0.36778 -0.54694 -0.26372 -0.22398
|
|
323 11D-2 0.13490 -0.54694 -0.26378 0.15226 -0.38795
|
|
324 12D 0 0.17299 0.87778 1.52036 0.00000 0.63068
|
|
325 12D+1 -0.17661 0.91749 1.09768 -0.34977 1.57341
|
|
326 12D-1 -0.10197 0.03825 0.91749 0.60581 0.90841
|
|
327 12D+2 0.00024 0.53032 -1.15963 -0.82178 -0.00007
|
|
328 12D-2 0.00041 -1.15963 -0.80870 0.47446 -0.00013
|
|
329 13F 0 -0.00633 0.00074 0.00129 0.00000 0.01951
|
|
330 13F+1 -0.00681 -0.00282 -0.00839 0.00495 0.00826
|
|
331 13F-1 -0.00393 -0.00513 -0.00282 -0.00858 0.00477
|
|
332 13F+2 -0.00149 -0.01787 -0.00195 0.01160 -0.00593
|
|
333 13F-2 -0.00258 -0.00195 -0.02012 -0.00670 -0.01027
|
|
334 13F+3 0.00000 -0.00046 0.00027 0.00525 0.00000
|
|
335 13F-3 -0.00027 0.00770 0.01334 0.00000 -0.01317
|
|
336 14F 0 0.19354 -0.06102 -0.10568 0.00000 -0.58544
|
|
337 14F+1 0.01023 0.34852 0.75444 -0.05953 0.35151
|
|
338 14F-1 0.00590 0.35200 0.34852 0.10310 0.20294
|
|
339 14F+2 -0.07273 0.49686 0.02657 -0.26354 0.29338
|
|
340 14F-2 -0.12597 0.02657 0.52755 0.15216 0.50815
|
|
341 14F+3 0.00000 0.42247 -0.24391 -0.29658 0.00000
|
|
342 14F-3 0.04170 -0.27827 -0.48197 0.00000 -0.00575
|
|
343 15G 0 0.00621 -0.01457 -0.02524 0.00000 -0.01029
|
|
344 15G+1 -0.00262 -0.00076 0.00025 0.00465 -0.00348
|
|
345 15G-1 -0.00151 0.00113 -0.00076 -0.00805 -0.00201
|
|
346 15G+2 0.00133 0.01301 0.00402 0.00629 0.00178
|
|
347 15G-2 0.00230 0.00402 0.01765 -0.00363 0.00308
|
|
348 15G+3 0.00000 -0.00402 0.00232 -0.00624 0.00000
|
|
349 15G-3 -0.00895 0.00038 0.00065 0.00000 0.02151
|
|
350 15G+4 -0.00277 0.01957 -0.00572 -0.00795 0.00352
|
|
351 15G-4 0.00480 0.00572 -0.01296 -0.00459 -0.00609
|
|
216 217 218 219 220
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 7.47304 7.47304 7.58341 7.58341 7.59124
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.01815
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.04950
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.77402
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -8.09493
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 13.78232
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 1.40578
|
|
7 7PX 0.00000 0.11685 0.00000 -0.17465 0.00000
|
|
8 7PY -0.11685 0.00000 -0.17465 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.16231
|
|
10 8PX 0.00000 -0.03135 0.00000 0.34692 0.00000
|
|
11 8PY 0.03135 0.00000 0.34692 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 1.22410
|
|
13 9PX 0.00000 8.41490 0.00000 -11.72232 0.00000
|
|
14 9PY -8.41490 0.00000 -11.72232 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -7.73052
|
|
16 10PX 0.00000 0.13061 0.00000 -4.94272 0.00000
|
|
17 10PY -0.13061 0.00000 -4.94272 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 6.92256
|
|
19 11PX 0.00000 0.07855 0.00000 -0.21243 0.00000
|
|
20 11PY -0.07855 0.00000 -0.21243 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.41238
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.06069
|
|
23 12D+1 0.00000 0.06572 0.00000 -0.04070 0.00000
|
|
24 12D-1 -0.06572 0.00000 -0.04070 0.00000 0.00000
|
|
25 12D+2 -0.08057 0.00000 -0.09958 0.00000 0.00000
|
|
26 12D-2 0.00000 0.08057 0.00000 -0.09958 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.08788
|
|
28 13D+1 0.00000 0.06052 0.00000 0.60084 0.00000
|
|
29 13D-1 -0.06052 0.00000 0.60084 0.00000 0.00000
|
|
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291 15G+2 -0.00154 -0.01257 0.00168 -0.00848 0.00722
|
|
292 15G-2 0.01257 0.01606 -0.00848 0.01148 -0.01251
|
|
293 15G+3 -0.01139 0.00657 -0.01128 -0.00651 0.00000
|
|
294 15G-3 -0.00887 -0.01536 -0.00954 0.01652 0.01495
|
|
295 15G+4 0.01172 -0.00034 0.01283 0.00381 0.00878
|
|
296 15G-4 -0.00034 0.01133 -0.00381 -0.00844 0.01521
|
|
297 5 H 1S 0.00022 -0.00039 -0.01853 -0.03210 0.00212
|
|
298 2S 0.39564 -0.68527 0.71798 1.24358 -0.12360
|
|
299 3S -4.67963 8.10536 -8.26862 -14.32167 -3.98670
|
|
300 4S -1.04384 1.80798 -3.12639 -5.41507 2.27413
|
|
301 5S -0.09404 0.16289 -0.02209 -0.03827 -0.06170
|
|
302 6PX 0.00325 0.06784 0.01798 -0.03959 -0.00592
|
|
303 6PY -0.07159 -0.00325 -0.06035 0.01798 -0.00342
|
|
304 6PZ -0.02426 0.04202 -0.02310 -0.04001 0.05212
|
|
305 7PX 0.02808 -0.81126 -0.04142 0.67109 0.10527
|
|
306 7PY 0.77884 -0.02808 0.71892 -0.04142 0.06078
|
|
307 7PZ 0.29722 -0.51480 0.28404 0.49198 -0.51639
|
|
308 8PX -0.74888 3.99995 -2.24376 -7.58625 -1.72775
|
|
309 8PY -3.13522 0.74888 -4.99538 -2.24376 -0.99752
|
|
310 8PZ -2.36512 4.09650 -0.75860 -1.31393 2.16035
|
|
311 9PX -0.36414 1.47116 -0.86457 -2.72726 0.55361
|
|
312 9PY -1.05069 0.36414 -1.72894 -0.86457 0.31963
|
|
313 9PZ -0.54508 0.94410 -0.63553 -1.10077 0.85006
|
|
314 10D 0 0.02361 -0.04090 -0.06083 -0.10536 -0.05735
|
|
315 10D+1 0.05841 -0.13418 -0.02122 -0.01611 -0.05275
|
|
316 10D-1 0.06674 -0.05841 0.00840 -0.02122 -0.03045
|
|
317 10D+2 -0.02066 -0.01420 -0.04274 0.12375 0.01185
|
|
318 10D-2 0.01420 0.00426 0.12375 0.10015 0.02052
|
|
319 11D 0 -0.21007 0.36385 0.53309 0.92333 0.58761
|
|
320 11D+1 -0.48885 1.20367 0.18794 0.05902 0.48733
|
|
321 11D-1 -0.63920 0.48885 -0.15800 0.18794 0.28136
|
|
322 11D+2 0.27673 0.20334 0.47545 -1.16139 -0.16596
|
|
323 11D-2 -0.20334 -0.04194 -1.16139 -0.86561 -0.28745
|
|
324 12D 0 -0.09925 0.17191 0.25317 0.43851 0.50841
|
|
325 12D+1 -0.89637 1.59389 -0.20102 -0.73581 1.25393
|
|
326 12D-1 -0.55885 0.89637 -0.50369 -0.20102 0.72395
|
|
327 12D+2 0.86230 0.99578 0.88584 -1.44716 0.00086
|
|
328 12D-2 -0.99578 0.28753 -1.44716 -0.78520 0.00148
|
|
329 13F 0 -0.00699 0.01210 0.01265 0.02192 0.00684
|
|
330 13F+1 0.00927 -0.00554 0.00333 0.00356 -0.00954
|
|
331 13F-1 -0.00516 -0.00927 -0.00029 0.00333 -0.00551
|
|
332 13F+2 0.00506 -0.00052 0.00098 -0.01680 -0.00488
|
|
333 13F-2 0.00052 -0.00566 -0.01680 -0.01842 -0.00846
|
|
334 13F+3 0.00604 0.00349 -0.01842 0.01064 0.00000
|
|
335 13F-3 -0.00924 0.01600 0.00683 0.01183 -0.02468
|
|
336 14F 0 0.23984 -0.41541 -0.00849 -0.01471 -0.33938
|
|
337 14F+1 -0.33608 0.40300 0.07613 0.19724 0.46859
|
|
338 14F-1 -0.01492 0.33608 0.10933 0.07613 0.27054
|
|
339 14F+2 -0.00241 0.41531 0.22052 -0.10089 0.23455
|
|
340 14F-2 -0.41531 0.48197 -0.10089 0.10402 0.40625
|
|
341 14F+3 0.35429 0.20455 0.74288 -0.42890 0.00000
|
|
342 14F-3 -0.02298 0.03980 -0.28327 -0.49063 0.07324
|
|
343 15G 0 0.00605 -0.01047 -0.00254 -0.00439 -0.00878
|
|
344 15G+1 0.00749 -0.01389 0.00243 0.01414 -0.00108
|
|
345 15G-1 0.00524 -0.00749 0.01133 0.00243 -0.00062
|
|
346 15G+2 -0.00154 0.01257 0.00168 0.00848 0.00722
|
|
347 15G-2 -0.01257 0.01606 0.00848 0.01148 0.01251
|
|
348 15G+3 0.01139 0.00657 0.01128 -0.00651 0.00000
|
|
349 15G-3 -0.00887 0.01536 -0.00954 -0.01652 0.01495
|
|
350 15G+4 0.01172 0.00034 0.01283 -0.00381 0.00878
|
|
351 15G-4 0.00034 0.01133 0.00381 -0.00844 -0.01521
|
|
221 222 223 224 225
|
|
(E)--V (E)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 7.62168 7.62168 7.66752 7.81278 7.84632
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.00282 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.02788 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.11527 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -5.75855 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 14.46727 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 -0.54731 0.00000
|
|
7 7PX -0.00909 0.00000 0.00000 0.00000 -0.01084
|
|
8 7PY 0.00000 -0.00909 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.05065 0.00000
|
|
10 8PX 0.20433 0.00000 0.00000 0.00000 -0.30823
|
|
11 8PY 0.00000 0.20433 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.16265 0.00000
|
|
13 9PX 0.04347 0.00000 0.00000 0.00000 3.06223
|
|
14 9PY 0.00000 0.04347 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 3.12658 0.00000
|
|
16 10PX 0.56769 0.00000 0.00000 0.00000 -2.88493
|
|
17 10PY 0.00000 0.56769 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 3.04238 0.00000
|
|
19 11PX -0.08558 0.00000 0.00000 0.00000 0.09432
|
|
20 11PY 0.00000 -0.08558 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.06703 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.05491 0.00000
|
|
23 12D+1 0.01447 0.00000 0.00000 0.00000 -0.02936
|
|
24 12D-1 0.00000 0.01447 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00822 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00822 0.00000 0.00000 0.00000 0.00277
|
|
27 13D 0 0.00000 0.00000 0.00000 0.06501 0.00000
|
|
28 13D+1 -0.37998 0.00000 0.00000 0.00000 0.45885
|
|
29 13D-1 0.00000 -0.37998 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.13917 0.00000 0.00000 0.00000
|
|
31 13D-2 -0.13917 0.00000 0.00000 0.00000 0.14127
|
|
32 14D 0 0.00000 0.00000 0.00000 -7.43322 0.00000
|
|
33 14D+1 -2.91538 0.00000 0.00000 0.00000 -5.39752
|
|
34 14D-1 0.00000 -2.91538 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 2.69911 0.00000 0.00000 0.00000
|
|
36 14D-2 2.69911 0.00000 0.00000 0.00000 5.64390
|
|
37 15D 0 0.00000 0.00000 0.00000 -0.84023 0.00000
|
|
38 15D+1 -0.03075 0.00000 0.00000 0.00000 -2.34628
|
|
39 15D-1 0.00000 -0.03075 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 1.03620 0.00000 0.00000 0.00000
|
|
41 15D-2 1.03620 0.00000 0.00000 0.00000 2.61875
|
|
42 16F 0 0.00000 0.00000 0.00000 0.04030 0.00000
|
|
43 16F+1 -0.01726 0.00000 0.00000 0.00000 -0.04232
|
|
44 16F-1 0.00000 -0.01726 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 -0.01177 0.00000 0.00000 0.00000
|
|
46 16F-2 -0.01177 0.00000 0.00000 0.00000 0.02698
|
|
47 16F+3 0.00000 0.00000 -0.11119 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.08797 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.92928 0.00000
|
|
50 17F+1 1.60467 0.00000 0.00000 0.00000 0.33909
|
|
51 17F-1 0.00000 1.60467 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.73439 0.00000 0.00000 0.00000
|
|
53 17F-2 0.73439 0.00000 0.00000 0.00000 -0.52933
|
|
54 17F+3 0.00000 0.00000 4.36459 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -2.16276 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 -0.44713 0.00000
|
|
57 18F+1 1.83228 0.00000 0.00000 0.00000 -0.31137
|
|
58 18F-1 0.00000 1.83228 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 1.38174 0.00000 0.00000 0.00000
|
|
60 18F-2 1.38174 0.00000 0.00000 0.00000 -0.51311
|
|
61 18F+3 0.00000 0.00000 2.09607 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -3.96377 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.00347 0.00000
|
|
64 19G+1 -0.04406 0.00000 0.00000 0.00000 0.11001
|
|
65 19G-1 0.00000 -0.04406 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.01597 0.00000 0.00000 0.00000
|
|
67 19G-2 0.01597 0.00000 0.00000 0.00000 0.02889
|
|
68 19G+3 0.00000 0.00000 0.15389 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 -0.02213 0.00000
|
|
70 19G+4 0.00000 0.02971 0.00000 0.00000 0.00000
|
|
71 19G-4 -0.02971 0.00000 0.00000 0.00000 0.02292
|
|
72 20G 0 0.00000 0.00000 0.00000 1.17852 0.00000
|
|
73 20G+1 0.84662 0.00000 0.00000 0.00000 0.06956
|
|
74 20G-1 0.00000 0.84662 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 -0.56648 0.00000 0.00000 0.00000
|
|
76 20G-2 -0.56648 0.00000 0.00000 0.00000 -0.26916
|
|
77 20G+3 0.00000 0.00000 -2.25100 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 -0.43336 0.00000
|
|
79 20G+4 0.00000 -0.48885 0.00000 0.00000 0.00000
|
|
80 20G-4 0.48885 0.00000 0.00000 0.00000 -0.45958
|
|
81 21H 0 0.00000 0.00000 0.00000 -0.06174 0.00000
|
|
82 21H+1 -0.20522 0.00000 0.00000 0.00000 -0.09583
|
|
83 21H-1 0.00000 -0.20522 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00328 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00328 0.00000 0.00000 0.00000 0.11695
|
|
86 21H+3 0.00000 0.00000 -0.06723 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.29236 0.00000
|
|
88 21H+4 0.00000 -0.10843 0.00000 0.00000 0.00000
|
|
89 21H-4 0.10843 0.00000 0.00000 0.00000 0.16185
|
|
90 21H+5 0.09328 0.00000 0.00000 0.00000 0.21296
|
|
91 21H-5 0.00000 -0.09328 0.00000 0.00000 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 -0.08092 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.01349 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 -1.08705 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 -2.59374 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 2.94495 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 -2.26596 0.00000
|
|
98 7S 0.00000 0.00000 0.00000 0.17884 0.00000
|
|
99 8PX -0.00368 0.00000 0.00000 0.00000 -0.00637
|
|
100 8PY 0.00000 -0.00368 0.00000 0.00000 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00000 -0.01159 0.00000
|
|
102 9PX 0.01471 0.00000 0.00000 0.00000 0.03327
|
|
103 9PY 0.00000 0.01471 0.00000 0.00000 0.00000
|
|
104 9PZ 0.00000 0.00000 0.00000 0.05047 0.00000
|
|
105 10PX 0.08433 0.00000 0.00000 0.00000 0.29265
|
|
106 10PY 0.00000 0.08433 0.00000 0.00000 0.00000
|
|
107 10PZ 0.00000 0.00000 0.00000 0.32154 0.00000
|
|
108 11PX 0.03430 0.00000 0.00000 0.00000 -1.12704
|
|
109 11PY 0.00000 0.03430 0.00000 0.00000 0.00000
|
|
110 11PZ 0.00000 0.00000 0.00000 -0.45228 0.00000
|
|
111 12PX -0.94873 0.00000 0.00000 0.00000 2.83619
|
|
112 12PY 0.00000 -0.94873 0.00000 0.00000 0.00000
|
|
113 12PZ 0.00000 0.00000 0.00000 0.62536 0.00000
|
|
114 13PX -0.06151 0.00000 0.00000 0.00000 0.20741
|
|
115 13PY 0.00000 -0.06151 0.00000 0.00000 0.00000
|
|
116 13PZ 0.00000 0.00000 0.00000 -0.18792 0.00000
|
|
117 14D 0 0.00000 0.00000 0.00000 0.47413 0.00000
|
|
118 14D+1 0.99272 0.00000 0.00000 0.00000 -2.70590
|
|
119 14D-1 0.00000 0.99272 0.00000 0.00000 0.00000
|
|
120 14D+2 0.00000 -0.47850 0.00000 0.00000 0.00000
|
|
121 14D-2 -0.47850 0.00000 0.00000 0.00000 -0.26020
|
|
122 15D 0 0.00000 0.00000 0.00000 0.20851 0.00000
|
|
123 15D+1 0.22738 0.00000 0.00000 0.00000 0.30795
|
|
124 15D-1 0.00000 0.22738 0.00000 0.00000 0.00000
|
|
125 15D+2 0.00000 0.07266 0.00000 0.00000 0.00000
|
|
126 15D-2 0.07266 0.00000 0.00000 0.00000 0.06354
|
|
127 16D 0 0.00000 0.00000 0.00000 -0.10307 0.00000
|
|
128 16D+1 -0.08396 0.00000 0.00000 0.00000 -0.03206
|
|
129 16D-1 0.00000 -0.08396 0.00000 0.00000 0.00000
|
|
130 16D+2 0.00000 -0.01375 0.00000 0.00000 0.00000
|
|
131 16D-2 -0.01375 0.00000 0.00000 0.00000 -0.01049
|
|
132 17D 0 0.00000 0.00000 0.00000 -0.05169 0.00000
|
|
133 17D+1 -0.04330 0.00000 0.00000 0.00000 0.05975
|
|
134 17D-1 0.00000 -0.04330 0.00000 0.00000 0.00000
|
|
135 17D+2 0.00000 0.01686 0.00000 0.00000 0.00000
|
|
136 17D-2 0.01686 0.00000 0.00000 0.00000 -0.00125
|
|
137 18F 0 0.00000 0.00000 0.00000 -0.65949 0.00000
|
|
138 18F+1 -0.62701 0.00000 0.00000 0.00000 1.69888
|
|
139 18F-1 0.00000 -0.62701 0.00000 0.00000 0.00000
|
|
140 18F+2 0.00000 0.57620 0.00000 0.00000 0.00000
|
|
141 18F-2 0.57620 0.00000 0.00000 0.00000 0.20995
|
|
142 18F+3 0.00000 0.00000 -0.08510 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.04710 0.00000
|
|
144 19F 0 0.00000 0.00000 0.00000 -0.39494 0.00000
|
|
145 19F+1 -0.35052 0.00000 0.00000 0.00000 0.05123
|
|
146 19F-1 0.00000 -0.35052 0.00000 0.00000 0.00000
|
|
147 19F+2 0.00000 -0.04272 0.00000 0.00000 0.00000
|
|
148 19F-2 -0.04272 0.00000 0.00000 0.00000 0.00529
|
|
149 19F+3 0.00000 0.00000 0.14882 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 0.16524 0.00000
|
|
151 20F 0 0.00000 0.00000 0.00000 0.28129 0.00000
|
|
152 20F+1 0.20053 0.00000 0.00000 0.00000 -0.19657
|
|
153 20F-1 0.00000 0.20053 0.00000 0.00000 0.00000
|
|
154 20F+2 0.00000 -0.05983 0.00000 0.00000 0.00000
|
|
155 20F-2 -0.05983 0.00000 0.00000 0.00000 -0.03912
|
|
156 20F+3 0.00000 0.00000 -0.10281 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 -0.12319 0.00000
|
|
158 21G 0 0.00000 0.00000 0.00000 0.93896 0.00000
|
|
159 21G+1 0.65623 0.00000 0.00000 0.00000 -1.38514
|
|
160 21G-1 0.00000 0.65623 0.00000 0.00000 0.00000
|
|
161 21G+2 0.00000 -0.81510 0.00000 0.00000 0.00000
|
|
162 21G-2 -0.81510 0.00000 0.00000 0.00000 -0.22874
|
|
163 21G+3 0.00000 0.00000 -0.04419 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 -0.27611 0.00000
|
|
165 21G+4 0.00000 -0.01124 0.00000 0.00000 0.00000
|
|
166 21G-4 0.01124 0.00000 0.00000 0.00000 0.02640
|
|
167 22G 0 0.00000 0.00000 0.00000 -0.60158 0.00000
|
|
168 22G+1 -0.32166 0.00000 0.00000 0.00000 1.03391
|
|
169 22G-1 0.00000 -0.32166 0.00000 0.00000 0.00000
|
|
170 22G+2 0.00000 0.83221 0.00000 0.00000 0.00000
|
|
171 22G-2 0.83221 0.00000 0.00000 0.00000 0.17572
|
|
172 22G+3 0.00000 0.00000 -0.00874 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.18059 0.00000
|
|
174 22G+4 0.00000 0.01742 0.00000 0.00000 0.00000
|
|
175 22G-4 -0.01742 0.00000 0.00000 0.00000 -0.03025
|
|
176 23H 0 0.00000 0.00000 0.00000 -0.48721 0.00000
|
|
177 23H+1 -0.51507 0.00000 0.00000 0.00000 0.51975
|
|
178 23H-1 0.00000 -0.51507 0.00000 0.00000 0.00000
|
|
179 23H+2 0.00000 0.36205 0.00000 0.00000 0.00000
|
|
180 23H-2 0.36205 0.00000 0.00000 0.00000 0.16463
|
|
181 23H+3 0.00000 0.00000 0.19572 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.24819 0.00000
|
|
183 23H+4 0.00000 -0.00586 0.00000 0.00000 0.00000
|
|
184 23H-4 0.00586 0.00000 0.00000 0.00000 -0.02461
|
|
185 23H+5 0.01218 0.00000 0.00000 0.00000 0.01161
|
|
186 23H-5 0.00000 -0.01218 0.00000 0.00000 0.00000
|
|
187 3 H 1S 0.00000 -0.00266 0.00000 -0.02491 0.00000
|
|
188 2S 0.00000 -0.01937 0.00000 0.01218 0.00000
|
|
189 3S 0.00000 0.36013 0.00000 -6.59900 0.00000
|
|
190 4S 0.00000 -0.10224 0.00000 0.83482 0.00000
|
|
191 5S 0.00000 0.06613 0.00000 -0.05715 0.00000
|
|
192 6PX -0.03646 0.00000 -0.00193 0.00000 -0.09204
|
|
193 6PY 0.00000 0.02813 0.00000 -0.06456 0.00000
|
|
194 6PZ 0.00000 0.07192 0.00000 -0.07136 0.00000
|
|
195 7PX 0.36273 0.00000 -0.00779 0.00000 0.97253
|
|
196 7PY 0.00000 -0.30458 0.00000 0.54575 0.00000
|
|
197 7PZ 0.00000 -0.75720 0.00000 0.81228 0.00000
|
|
198 8PX -0.74475 0.00000 3.42798 0.00000 -3.93621
|
|
199 8PY 0.00000 1.25854 0.00000 0.53676 0.00000
|
|
200 8PZ 0.00000 3.82521 0.00000 -4.51940 0.00000
|
|
201 9PX -0.58427 0.00000 0.57881 0.00000 -2.10706
|
|
202 9PY 0.00000 0.62685 0.00000 -0.69983 0.00000
|
|
203 9PZ 0.00000 0.93130 0.00000 -1.29500 0.00000
|
|
204 10D 0 0.00000 -0.09038 0.00000 0.03891 0.00000
|
|
205 10D+1 -0.02035 0.00000 -0.06127 0.00000 0.01782
|
|
206 10D-1 0.00000 0.09996 0.00000 -0.09833 0.00000
|
|
207 10D+2 0.00000 -0.03390 0.00000 0.00686 0.00000
|
|
208 10D-2 -0.00281 0.00000 0.21615 0.00000 -0.07926
|
|
209 11D 0 0.00000 0.85568 0.00000 -0.41802 0.00000
|
|
210 11D+1 0.14692 0.00000 0.45133 0.00000 -0.21544
|
|
211 11D-1 0.00000 -0.90768 0.00000 1.11054 0.00000
|
|
212 11D+2 0.00000 0.25015 0.00000 -0.04698 0.00000
|
|
213 11D-2 0.12286 0.00000 -1.84857 0.00000 0.92486
|
|
214 12D 0 0.00000 0.97901 0.00000 -1.61968 0.00000
|
|
215 12D+1 -0.35098 0.00000 0.36276 0.00000 -0.42854
|
|
216 12D-1 0.00000 -1.19830 0.00000 1.15819 0.00000
|
|
217 12D+2 0.00000 0.67078 0.00000 -0.55886 0.00000
|
|
218 12D-2 0.58848 0.00000 -0.99774 0.00000 2.33911
|
|
219 13F 0 0.00000 0.00024 0.00000 0.01519 0.00000
|
|
220 13F+1 -0.01091 0.00000 -0.00991 0.00000 -0.02167
|
|
221 13F-1 0.00000 0.02529 0.00000 -0.03083 0.00000
|
|
222 13F+2 0.00000 0.00310 0.00000 0.00424 0.00000
|
|
223 13F-2 0.01904 0.00000 0.04691 0.00000 0.02309
|
|
224 13F+3 -0.00434 0.00000 0.02061 0.00000 -0.01690
|
|
225 13F-3 0.00000 0.00676 0.00000 0.00329 0.00000
|
|
226 14F 0 0.00000 -0.05692 0.00000 0.01374 0.00000
|
|
227 14F+1 0.03641 0.00000 -0.15641 0.00000 0.24817
|
|
228 14F-1 0.00000 -0.72475 0.00000 0.79206 0.00000
|
|
229 14F+2 0.00000 -0.32497 0.00000 0.31826 0.00000
|
|
230 14F-2 0.04819 0.00000 -0.41945 0.00000 0.25923
|
|
231 14F+3 0.26386 0.00000 -0.75497 0.00000 0.91629
|
|
232 14F-3 0.00000 -0.21828 0.00000 0.20397 0.00000
|
|
233 15G 0 0.00000 -0.01505 0.00000 0.01611 0.00000
|
|
234 15G+1 0.00849 0.00000 0.00623 0.00000 0.00348
|
|
235 15G-1 0.00000 -0.00534 0.00000 -0.01342 0.00000
|
|
236 15G+2 0.00000 -0.02403 0.00000 0.01387 0.00000
|
|
237 15G-2 -0.00289 0.00000 0.02942 0.00000 0.00945
|
|
238 15G+3 0.01285 0.00000 -0.00006 0.00000 0.02622
|
|
239 15G-3 0.00000 0.00952 0.00000 -0.01047 0.00000
|
|
240 15G+4 0.00000 -0.00117 0.00000 0.01760 0.00000
|
|
241 15G-4 -0.00189 0.00000 0.02932 0.00000 -0.02131
|
|
242 4 H 1S -0.00230 0.00133 0.00000 -0.02491 -0.00033
|
|
243 2S -0.01678 0.00969 0.00000 0.01218 -0.06449
|
|
244 3S 0.31188 -0.18006 0.00000 -6.59899 1.01335
|
|
245 4S -0.08854 0.05112 0.00000 0.83482 1.45882
|
|
246 5S 0.05727 -0.03306 0.00000 -0.05715 -0.26488
|
|
247 6PX 0.01198 -0.02797 0.00096 -0.05591 0.00502
|
|
248 6PY -0.02797 -0.02031 0.00167 0.03228 -0.05604
|
|
249 6PZ 0.06228 -0.03596 0.00000 -0.07136 0.04817
|
|
250 7PX -0.13775 0.28895 0.00389 0.47263 -0.03252
|
|
251 7PY 0.28895 0.19590 0.00674 -0.27287 0.58027
|
|
252 7PZ -0.65576 0.37860 0.00000 0.81228 -0.47012
|
|
253 8PX 0.75772 -0.86745 -1.71399 0.46485 -0.48220
|
|
254 8PY -0.86745 -0.24393 -2.96872 -0.26838 -1.99418
|
|
255 8PZ 3.31273 -1.91260 0.00000 -4.51940 1.94496
|
|
256 9PX 0.32407 -0.52443 -0.28940 -0.60607 -0.32583
|
|
257 9PY -0.52443 -0.28149 -0.50126 0.34992 -1.02839
|
|
258 9PZ 0.80653 -0.46565 0.00000 -1.29500 1.27254
|
|
259 10D 0 -0.07827 0.04519 0.00000 0.03891 -0.02037
|
|
260 10D+1 0.06988 -0.05209 0.03064 -0.08516 0.03008
|
|
261 10D-1 -0.05209 0.00973 0.05306 0.04916 -0.00708
|
|
262 10D+2 0.01347 -0.01058 -0.18719 -0.00343 -0.03625
|
|
263 10D-2 -0.02613 0.01347 -0.10808 0.00594 -0.01648
|
|
264 11D 0 0.74104 -0.42784 0.00000 -0.41802 0.30096
|
|
265 11D+1 -0.64403 0.45666 -0.22566 0.96176 -0.43114
|
|
266 11D-1 0.45666 -0.11673 -0.39086 -0.55527 0.12453
|
|
267 11D+2 -0.05512 0.15468 1.60091 0.02349 0.41884
|
|
268 11D-2 0.21833 -0.05512 0.92429 -0.04068 0.19941
|
|
269 12D 0 0.84785 -0.48951 0.00000 -1.61968 0.74286
|
|
270 12D+1 -0.98647 0.36690 -0.18138 1.00302 -0.81735
|
|
271 12D-1 0.36690 -0.56281 -0.31416 -0.57910 0.22448
|
|
272 12D+2 -0.03564 0.60905 0.86407 0.27943 0.84086
|
|
273 12D-2 0.65020 -0.03564 0.49887 -0.48398 0.88270
|
|
274 13F 0 0.00020 -0.00012 0.00000 0.01519 -0.02284
|
|
275 13F+1 0.01624 -0.01568 0.00496 -0.02670 0.00373
|
|
276 13F-1 -0.01568 -0.00186 0.00858 0.01541 -0.01467
|
|
277 13F+2 0.00690 0.01505 -0.04063 -0.00212 0.01046
|
|
278 13F-2 0.00709 0.00690 -0.02346 0.00367 0.00497
|
|
279 13F+3 0.00217 0.00375 0.02061 0.00000 0.00845
|
|
280 13F-3 0.00585 -0.00338 0.00000 0.00329 -0.02273
|
|
281 14F 0 -0.04929 0.02846 0.00000 0.01374 -0.13418
|
|
282 14F+1 -0.53446 0.32959 0.07820 0.68595 -0.29734
|
|
283 14F-1 0.32959 -0.15388 0.13545 -0.39603 0.31495
|
|
284 14F+2 0.16159 -0.04510 0.36325 -0.15913 0.22707
|
|
285 14F-2 -0.23168 0.16159 0.20972 0.27562 -0.13407
|
|
286 14F+3 -0.13193 -0.22851 -0.75497 0.00000 -0.45815
|
|
287 14F-3 -0.18904 0.10914 0.00000 0.20397 0.02734
|
|
288 15G 0 -0.01303 0.00752 0.00000 0.01611 -0.00064
|
|
289 15G+1 -0.00188 0.00599 -0.00312 -0.01163 0.01441
|
|
290 15G-1 0.00599 0.00504 -0.00540 0.00671 -0.00631
|
|
291 15G+2 0.00915 -0.00817 -0.02548 -0.00694 0.01169
|
|
292 15G-2 -0.01874 0.00915 -0.01471 0.01201 -0.01080
|
|
293 15G+3 -0.00643 -0.01113 -0.00006 0.00000 -0.01311
|
|
294 15G-3 0.00825 -0.00476 0.00000 -0.01047 0.00520
|
|
295 15G+4 0.00132 0.00113 0.02539 -0.00880 0.01684
|
|
296 15G-4 0.00040 -0.00132 -0.01466 -0.01524 0.00785
|
|
297 5 H 1S 0.00230 0.00133 0.00000 -0.02491 0.00033
|
|
298 2S 0.01678 0.00969 0.00000 0.01218 0.06449
|
|
299 3S -0.31188 -0.18006 0.00000 -6.59899 -1.01335
|
|
300 4S 0.08854 0.05112 0.00000 0.83482 -1.45882
|
|
301 5S -0.05727 -0.03306 0.00000 -0.05715 0.26488
|
|
302 6PX 0.01198 0.02797 0.00096 0.05591 0.00502
|
|
303 6PY 0.02797 -0.02031 -0.00167 0.03228 0.05604
|
|
304 6PZ -0.06228 -0.03596 0.00000 -0.07136 -0.04817
|
|
305 7PX -0.13775 -0.28895 0.00389 -0.47263 -0.03252
|
|
306 7PY -0.28895 0.19590 -0.00674 -0.27287 -0.58027
|
|
307 7PZ 0.65576 0.37860 0.00000 0.81228 0.47012
|
|
308 8PX 0.75772 0.86745 -1.71399 -0.46485 -0.48220
|
|
309 8PY 0.86745 -0.24393 2.96872 -0.26838 1.99418
|
|
310 8PZ -3.31273 -1.91260 0.00000 -4.51940 -1.94496
|
|
311 9PX 0.32407 0.52443 -0.28940 0.60607 -0.32583
|
|
312 9PY 0.52443 -0.28149 0.50126 0.34992 1.02839
|
|
313 9PZ -0.80653 -0.46565 0.00000 -1.29500 -1.27254
|
|
314 10D 0 0.07827 0.04519 0.00000 0.03891 0.02037
|
|
315 10D+1 0.06988 0.05209 0.03064 0.08516 0.03008
|
|
316 10D-1 0.05209 0.00973 -0.05306 0.04916 0.00708
|
|
317 10D+2 -0.01347 -0.01058 0.18719 -0.00343 0.03625
|
|
318 10D-2 -0.02613 -0.01347 -0.10808 -0.00594 -0.01648
|
|
319 11D 0 -0.74104 -0.42784 0.00000 -0.41802 -0.30096
|
|
320 11D+1 -0.64403 -0.45666 -0.22566 -0.96176 -0.43114
|
|
321 11D-1 -0.45666 -0.11673 0.39086 -0.55527 -0.12453
|
|
322 11D+2 0.05512 0.15468 -1.60091 0.02349 -0.41884
|
|
323 11D-2 0.21833 0.05512 0.92429 0.04068 0.19941
|
|
324 12D 0 -0.84785 -0.48951 0.00000 -1.61968 -0.74286
|
|
325 12D+1 -0.98647 -0.36690 -0.18138 -1.00302 -0.81735
|
|
326 12D-1 -0.36690 -0.56281 0.31416 -0.57910 -0.22448
|
|
327 12D+2 0.03564 0.60905 -0.86407 0.27943 -0.84086
|
|
328 12D-2 0.65020 0.03564 0.49887 0.48398 0.88270
|
|
329 13F 0 -0.00020 -0.00012 0.00000 0.01519 0.02284
|
|
330 13F+1 0.01624 0.01568 0.00496 0.02670 0.00373
|
|
331 13F-1 0.01568 -0.00186 -0.00858 0.01541 0.01467
|
|
332 13F+2 -0.00690 0.01505 0.04063 -0.00212 -0.01046
|
|
333 13F-2 0.00709 -0.00690 -0.02346 -0.00367 0.00497
|
|
334 13F+3 0.00217 -0.00375 0.02061 0.00000 0.00845
|
|
335 13F-3 -0.00585 -0.00338 0.00000 0.00329 0.02273
|
|
336 14F 0 0.04929 0.02846 0.00000 0.01374 0.13418
|
|
337 14F+1 -0.53446 -0.32959 0.07820 -0.68595 -0.29734
|
|
338 14F-1 -0.32959 -0.15388 -0.13545 -0.39603 -0.31495
|
|
339 14F+2 -0.16159 -0.04510 -0.36325 -0.15913 -0.22707
|
|
340 14F-2 -0.23168 -0.16159 0.20972 -0.27562 -0.13407
|
|
341 14F+3 -0.13193 0.22851 -0.75497 0.00000 -0.45815
|
|
342 14F-3 0.18904 0.10914 0.00000 0.20397 -0.02734
|
|
343 15G 0 0.01303 0.00752 0.00000 0.01611 0.00064
|
|
344 15G+1 -0.00188 -0.00599 -0.00312 0.01163 0.01441
|
|
345 15G-1 -0.00599 0.00504 0.00540 0.00671 0.00631
|
|
346 15G+2 -0.00915 -0.00817 0.02548 -0.00694 -0.01169
|
|
347 15G-2 -0.01874 -0.00915 -0.01471 -0.01201 -0.01080
|
|
348 15G+3 -0.00643 0.01113 -0.00006 0.00000 -0.01311
|
|
349 15G-3 -0.00825 -0.00476 0.00000 -0.01047 -0.00520
|
|
350 15G+4 -0.00132 0.00113 -0.02539 -0.00880 -0.01684
|
|
351 15G-4 0.00040 0.00132 -0.01466 0.01524 0.00785
|
|
226 227 228 229 230
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 7.84632 7.94410 8.10349 8.10349 8.19778
|
|
1 1 C 1S 0.00000 0.02470 0.00000 0.00000 -0.04921
|
|
2 2S 0.00000 0.14044 0.00000 0.00000 0.14151
|
|
3 3S 0.00000 1.53199 0.00000 0.00000 -0.74093
|
|
4 4S 0.00000 -7.64200 0.00000 0.00000 3.23228
|
|
5 5S 0.00000 5.20605 0.00000 0.00000 14.27977
|
|
6 6S 0.00000 1.31830 0.00000 0.00000 2.46853
|
|
7 7PX 0.00000 0.00000 0.00000 0.30313 0.00000
|
|
8 7PY -0.01084 0.00000 0.30313 0.00000 0.00000
|
|
9 7PZ 0.00000 0.14902 0.00000 0.00000 -0.00692
|
|
10 8PX 0.00000 0.00000 0.00000 -2.95388 0.00000
|
|
11 8PY -0.30823 0.00000 -2.95388 0.00000 0.00000
|
|
12 8PZ 0.00000 -1.16976 0.00000 0.00000 0.00899
|
|
13 9PX 0.00000 0.00000 0.00000 36.49268 0.00000
|
|
14 9PY 3.06223 0.00000 36.49268 0.00000 0.00000
|
|
15 9PZ 0.00000 8.51530 0.00000 0.00000 -4.44769
|
|
16 10PX 0.00000 0.00000 0.00000 12.41356 0.00000
|
|
17 10PY -2.88493 0.00000 12.41356 0.00000 0.00000
|
|
18 10PZ 0.00000 5.80355 0.00000 0.00000 2.24929
|
|
19 11PX 0.00000 0.00000 0.00000 0.45351 0.00000
|
|
20 11PY 0.09432 0.00000 0.45351 0.00000 0.00000
|
|
21 11PZ 0.00000 0.44960 0.00000 0.00000 0.20466
|
|
22 12D 0 0.00000 0.01821 0.00000 0.00000 0.07117
|
|
23 12D+1 0.00000 0.00000 0.00000 0.12870 0.00000
|
|
24 12D-1 -0.02936 0.00000 0.12870 0.00000 0.00000
|
|
25 12D+2 0.00277 0.00000 0.19528 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.19528 0.00000
|
|
27 13D 0 0.00000 0.35821 0.00000 0.00000 -0.21896
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.87771 0.00000
|
|
29 13D-1 0.45885 0.00000 -0.87771 0.00000 0.00000
|
|
30 13D+2 0.14127 0.00000 -1.14175 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -1.14175 0.00000
|
|
32 14D 0 0.00000 2.49861 0.00000 0.00000 -1.04990
|
|
33 14D+1 0.00000 0.00000 0.00000 -9.34433 0.00000
|
|
34 14D-1 -5.39752 0.00000 -9.34433 0.00000 0.00000
|
|
35 14D+2 5.64390 0.00000 -7.63746 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 -7.63746 0.00000
|
|
37 15D 0 0.00000 1.05766 0.00000 0.00000 0.65648
|
|
38 15D+1 0.00000 0.00000 0.00000 -2.90015 0.00000
|
|
39 15D-1 -2.34628 0.00000 -2.90015 0.00000 0.00000
|
|
40 15D+2 2.61875 0.00000 -1.70772 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 -1.70772 0.00000
|
|
42 16F 0 0.00000 -0.13920 0.00000 0.00000 -0.08193
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00593 0.00000
|
|
44 16F-1 -0.04232 0.00000 0.00593 0.00000 0.00000
|
|
45 16F+2 0.02698 0.00000 0.09515 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.09515 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00415 0.00000 0.00000 -0.08132
|
|
49 17F 0 0.00000 0.24082 0.00000 0.00000 -0.21886
|
|
50 17F+1 0.00000 0.00000 0.00000 -1.31440 0.00000
|
|
51 17F-1 0.33909 0.00000 -1.31440 0.00000 0.00000
|
|
52 17F+2 -0.52933 0.00000 0.43897 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.43897 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.04950 0.00000 0.00000 0.53165
|
|
56 18F 0 0.00000 -0.03762 0.00000 0.00000 0.18870
|
|
57 18F+1 0.00000 0.00000 0.00000 -1.41540 0.00000
|
|
58 18F-1 -0.31137 0.00000 -1.41540 0.00000 0.00000
|
|
59 18F+2 -0.51311 0.00000 0.05481 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.05481 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 -0.78776 0.00000 0.00000 -0.63889
|
|
63 19G 0 0.00000 -0.07096 0.00000 0.00000 0.06917
|
|
64 19G+1 0.00000 0.00000 0.00000 0.17032 0.00000
|
|
65 19G-1 0.11001 0.00000 0.17032 0.00000 0.00000
|
|
66 19G+2 0.02889 0.00000 0.05045 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.05045 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 -0.10667 0.00000 0.00000 0.27582
|
|
70 19G+4 -0.02292 0.00000 0.19596 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 -0.19596 0.00000
|
|
72 20G 0 0.00000 0.40308 0.00000 0.00000 -0.61077
|
|
73 20G+1 0.00000 0.00000 0.00000 0.98368 0.00000
|
|
74 20G-1 0.06956 0.00000 0.98368 0.00000 0.00000
|
|
75 20G+2 -0.26916 0.00000 0.54446 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.54446 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.03020 0.00000 0.00000 -0.92602
|
|
79 20G+4 0.45958 0.00000 1.51003 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 -1.51003 0.00000
|
|
81 21H 0 0.00000 0.27029 0.00000 0.00000 0.09038
|
|
82 21H+1 0.00000 0.00000 0.00000 -0.10759 0.00000
|
|
83 21H-1 -0.09583 0.00000 -0.10759 0.00000 0.00000
|
|
84 21H+2 0.11695 0.00000 -0.11799 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 -0.11799 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.09112 0.00000 0.00000 0.06985
|
|
88 21H+4 -0.16185 0.00000 -0.25740 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.25740 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.01542 0.00000
|
|
91 21H-5 -0.21296 0.00000 -0.01542 0.00000 0.00000
|
|
92 2 Cl 1S 0.00000 -0.19819 0.00000 0.00000 -0.10212
|
|
93 2S 0.00000 0.01222 0.00000 0.00000 0.01647
|
|
94 3S 0.00000 -2.77189 0.00000 0.00000 -1.42739
|
|
95 4S 0.00000 -7.40206 0.00000 0.00000 -3.60124
|
|
96 5S 0.00000 11.39040 0.00000 0.00000 4.29163
|
|
97 6S 0.00000 -8.28170 0.00000 0.00000 -2.49515
|
|
98 7S 0.00000 -6.83291 0.00000 0.00000 -2.76345
|
|
99 8PX 0.00000 0.00000 0.00000 -0.00349 0.00000
|
|
100 8PY -0.00637 0.00000 -0.00349 0.00000 0.00000
|
|
101 8PZ 0.00000 -0.00514 0.00000 0.00000 -0.02301
|
|
102 9PX 0.00000 0.00000 0.00000 0.00799 0.00000
|
|
103 9PY 0.03327 0.00000 0.00799 0.00000 0.00000
|
|
104 9PZ 0.00000 0.02828 0.00000 0.00000 0.10424
|
|
105 10PX 0.00000 0.00000 0.00000 0.02909 0.00000
|
|
106 10PY 0.29265 0.00000 0.02909 0.00000 0.00000
|
|
107 10PZ 0.00000 0.37282 0.00000 0.00000 0.83100
|
|
108 11PX 0.00000 0.00000 0.00000 0.04766 0.00000
|
|
109 11PY -1.12704 0.00000 0.04766 0.00000 0.00000
|
|
110 11PZ 0.00000 -2.95154 0.00000 0.00000 -2.03308
|
|
111 12PX 0.00000 0.00000 0.00000 0.23776 0.00000
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|
112 12PY 2.83619 0.00000 0.23776 0.00000 0.00000
|
|
113 12PZ 0.00000 10.83667 0.00000 0.00000 3.45751
|
|
114 13PX 0.00000 0.00000 0.00000 -0.04379 0.00000
|
|
115 13PY 0.20741 0.00000 -0.04379 0.00000 0.00000
|
|
116 13PZ 0.00000 1.18199 0.00000 0.00000 0.44595
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|
117 14D 0 0.00000 -5.99859 0.00000 0.00000 -1.46046
|
|
118 14D+1 0.00000 0.00000 0.00000 -0.03767 0.00000
|
|
119 14D-1 -2.70590 0.00000 -0.03767 0.00000 0.00000
|
|
120 14D+2 -0.26020 0.00000 0.18491 0.00000 0.00000
|
|
121 14D-2 0.00000 0.00000 0.00000 0.18491 0.00000
|
|
122 15D 0 0.00000 -0.16864 0.00000 0.00000 0.79097
|
|
123 15D+1 0.00000 0.00000 0.00000 -0.05204 0.00000
|
|
124 15D-1 0.30795 0.00000 -0.05204 0.00000 0.00000
|
|
125 15D+2 0.06354 0.00000 -0.01879 0.00000 0.00000
|
|
126 15D-2 0.00000 0.00000 0.00000 -0.01879 0.00000
|
|
127 16D 0 0.00000 0.17097 0.00000 0.00000 -0.17604
|
|
128 16D+1 0.00000 0.00000 0.00000 0.02061 0.00000
|
|
129 16D-1 -0.03206 0.00000 0.02061 0.00000 0.00000
|
|
130 16D+2 -0.01049 0.00000 0.01361 0.00000 0.00000
|
|
131 16D-2 0.00000 0.00000 0.00000 0.01361 0.00000
|
|
132 17D 0 0.00000 0.14904 0.00000 0.00000 -0.04799
|
|
133 17D+1 0.00000 0.00000 0.00000 -0.06494 0.00000
|
|
134 17D-1 0.05975 0.00000 -0.06494 0.00000 0.00000
|
|
135 17D+2 -0.00125 0.00000 -0.03220 0.00000 0.00000
|
|
136 17D-2 0.00000 0.00000 0.00000 -0.03220 0.00000
|
|
137 18F 0 0.00000 2.53813 0.00000 0.00000 0.42086
|
|
138 18F+1 0.00000 0.00000 0.00000 -0.10948 0.00000
|
|
139 18F-1 1.69888 0.00000 -0.10948 0.00000 0.00000
|
|
140 18F+2 0.20995 0.00000 -0.24182 0.00000 0.00000
|
|
141 18F-2 0.00000 0.00000 0.00000 -0.24182 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.04342 0.00000 0.00000 0.01153
|
|
144 19F 0 0.00000 0.61822 0.00000 0.00000 -0.57255
|
|
145 19F+1 0.00000 0.00000 0.00000 -0.21942 0.00000
|
|
146 19F-1 0.05123 0.00000 -0.21942 0.00000 0.00000
|
|
147 19F+2 0.00529 0.00000 -0.07412 0.00000 0.00000
|
|
148 19F-2 0.00000 0.00000 0.00000 -0.07412 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 -0.00624 0.00000 0.00000 0.08809
|
|
151 20F 0 0.00000 -0.37589 0.00000 0.00000 0.15969
|
|
152 20F+1 0.00000 0.00000 0.00000 0.18884 0.00000
|
|
153 20F-1 -0.19657 0.00000 0.18884 0.00000 0.00000
|
|
154 20F+2 -0.03912 0.00000 0.09872 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00000 0.00000 0.09872 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 -0.00088 0.00000 0.00000 -0.06563
|
|
158 21G 0 0.00000 -1.50405 0.00000 0.00000 0.10349
|
|
159 21G+1 0.00000 0.00000 0.00000 0.39505 0.00000
|
|
160 21G-1 -1.38514 0.00000 0.39505 0.00000 0.00000
|
|
161 21G+2 -0.22874 0.00000 0.39523 0.00000 0.00000
|
|
162 21G-2 0.00000 0.00000 0.00000 0.39523 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 -0.06744 0.00000 0.00000 -0.15157
|
|
165 21G+4 -0.02640 0.00000 0.02354 0.00000 0.00000
|
|
166 21G-4 0.00000 0.00000 0.00000 -0.02354 0.00000
|
|
167 22G 0 0.00000 0.70339 0.00000 0.00000 0.18527
|
|
168 22G+1 0.00000 0.00000 0.00000 -0.23444 0.00000
|
|
169 22G-1 1.03391 0.00000 -0.23444 0.00000 0.00000
|
|
170 22G+2 0.17572 0.00000 -0.29644 0.00000 0.00000
|
|
171 22G-2 0.00000 0.00000 0.00000 -0.29644 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.05523 0.00000 0.00000 0.09132
|
|
174 22G+4 0.03025 0.00000 -0.03055 0.00000 0.00000
|
|
175 22G-4 0.00000 0.00000 0.00000 0.03055 0.00000
|
|
176 23H 0 0.00000 0.55837 0.00000 0.00000 -0.23639
|
|
177 23H+1 0.00000 0.00000 0.00000 -0.21547 0.00000
|
|
178 23H-1 0.51975 0.00000 -0.21547 0.00000 0.00000
|
|
179 23H+2 0.16463 0.00000 -0.21455 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00000 0.00000 -0.21455 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.02978 0.00000 0.00000 0.15416
|
|
183 23H+4 0.02461 0.00000 0.00398 0.00000 0.00000
|
|
184 23H-4 0.00000 0.00000 0.00000 -0.00398 0.00000
|
|
185 23H+5 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
186 23H-5 -0.01161 0.00000 -0.00008 0.00000 0.00000
|
|
187 3 H 1S -0.00038 -0.02449 0.02128 0.00000 0.09983
|
|
188 2S -0.07447 -0.58077 2.37622 0.00000 1.78058
|
|
189 3S 1.17012 1.87562 -28.98851 0.00000 -5.59669
|
|
190 4S 1.68451 1.90764 -12.92805 0.00000 -1.61826
|
|
191 5S -0.30585 0.03989 0.11870 0.00000 0.04872
|
|
192 6PX 0.00000 0.00000 0.00000 -0.09663 0.00000
|
|
193 6PY 0.03737 -0.04660 0.12690 0.00000 0.15006
|
|
194 6PZ 0.05563 -0.00273 -0.05394 0.00000 -0.03597
|
|
195 7PX 0.00000 0.00000 0.00000 1.00522 0.00000
|
|
196 7PY -0.36753 0.49871 -1.78487 0.00000 -1.51005
|
|
197 7PZ -0.54284 0.01072 0.67296 0.00000 0.39132
|
|
198 8PX 0.00000 0.00000 0.00000 -4.39261 0.00000
|
|
199 8PY 0.66914 -2.09969 15.52330 0.00000 3.82851
|
|
200 8PZ 2.24584 -0.14854 -6.03302 0.00000 -0.96940
|
|
201 9PX 0.00000 0.00000 0.00000 -1.89155 0.00000
|
|
202 9PY 0.26791 -1.10141 6.88491 0.00000 0.92575
|
|
203 9PZ 1.46940 0.07178 -1.87223 0.00000 -0.37964
|
|
204 10D 0 -0.02352 0.03184 -0.05085 0.00000 -0.02442
|
|
205 10D+1 0.00000 0.00000 0.00000 0.01826 0.00000
|
|
206 10D-1 0.03416 0.01191 -0.13226 0.00000 -0.01321
|
|
207 10D+2 0.00444 0.02769 -0.14197 0.00000 -0.03548
|
|
208 10D-2 0.00000 0.00000 0.00000 -0.09593 0.00000
|
|
209 11D 0 0.34752 -0.33971 0.56942 0.00000 0.26956
|
|
210 11D+1 0.00000 0.00000 0.00000 -0.18392 0.00000
|
|
211 11D-1 -0.50303 -0.07762 1.48028 0.00000 0.15755
|
|
212 11D+2 -0.04241 -0.33124 1.72730 0.00000 0.35421
|
|
213 11D-2 0.00000 0.00000 0.00000 1.18487 0.00000
|
|
214 12D 0 0.85778 -0.53238 1.57682 0.00000 0.33401
|
|
215 12D+1 0.00000 0.00000 0.00000 -0.24552 0.00000
|
|
216 12D-1 -0.94695 -0.20385 2.18831 0.00000 0.24471
|
|
217 12D+2 0.39723 -0.61745 2.91983 0.00000 0.81555
|
|
218 12D-2 0.00000 0.00000 0.00000 2.58064 0.00000
|
|
219 13F 0 -0.02637 0.01101 0.02665 0.00000 0.00637
|
|
220 13F+1 0.00000 0.00000 0.00000 -0.01261 0.00000
|
|
221 13F-1 0.01220 -0.00612 -0.01090 0.00000 0.01733
|
|
222 13F+2 -0.00107 0.00270 0.00259 0.00000 -0.00544
|
|
223 13F-2 0.00000 0.00000 0.00000 0.02690 0.00000
|
|
224 13F+3 0.00000 0.00000 0.00000 -0.03003 0.00000
|
|
225 13F-3 -0.02625 0.00967 -0.04728 0.00000 -0.00063
|
|
226 14F 0 -0.15494 -0.12121 0.36170 0.00000 -0.07472
|
|
227 14F+1 0.00000 0.00000 0.00000 0.40553 0.00000
|
|
228 14F-1 -0.47918 0.26264 -0.20753 0.00000 -0.23991
|
|
229 14F+2 -0.26517 -0.15363 0.56005 0.00000 0.12555
|
|
230 14F-2 0.00000 0.00000 0.00000 0.11572 0.00000
|
|
231 14F+3 0.00000 0.00000 0.00000 1.08881 0.00000
|
|
232 14F-3 0.03157 0.13753 -0.41913 0.00000 -0.12446
|
|
233 15G 0 -0.00074 0.00203 0.01286 0.00000 0.00552
|
|
234 15G+1 0.00000 0.00000 0.00000 0.00435 0.00000
|
|
235 15G-1 0.01805 0.00601 -0.04665 0.00000 -0.01391
|
|
236 15G+2 -0.01755 0.01482 -0.00634 0.00000 0.00003
|
|
237 15G-2 0.00000 0.00000 0.00000 0.00514 0.00000
|
|
238 15G+3 0.00000 0.00000 0.00000 0.03559 0.00000
|
|
239 15G-3 0.00601 0.01086 -0.02570 0.00000 -0.00106
|
|
240 15G+4 -0.01757 0.01292 -0.05695 0.00000 -0.01988
|
|
241 15G-4 0.00000 0.00000 0.00000 -0.02992 0.00000
|
|
242 4 H 1S 0.00019 -0.02449 -0.01064 0.01843 0.09983
|
|
243 2S 0.03723 -0.58077 -1.18811 2.05786 1.78058
|
|
244 3S -0.58506 1.87562 14.49426 -25.10479 -5.59669
|
|
245 4S -0.84225 1.90764 6.46403 -11.19602 -1.61826
|
|
246 5S 0.15293 0.03989 -0.05935 0.10280 0.04872
|
|
247 6PX -0.05604 -0.04036 -0.09679 0.07102 0.12995
|
|
248 6PY -0.05969 0.02330 -0.04075 -0.09679 -0.07503
|
|
249 6PZ -0.02781 -0.00273 0.02697 -0.04671 -0.03597
|
|
250 7PX 0.58027 0.43189 1.20815 -1.08735 -1.30774
|
|
251 7PY 0.63752 -0.24935 0.30770 1.20815 0.75502
|
|
252 7PZ 0.27142 0.01072 -0.33648 0.58280 0.39132
|
|
253 8PX -1.99418 -1.81838 -8.62384 10.54432 3.31559
|
|
254 8PY -2.78487 1.04984 0.58637 -8.62384 -1.91426
|
|
255 8PZ -1.12292 -0.14854 3.01651 -5.22475 -0.96940
|
|
256 9PX -1.02839 -0.95384 -3.80032 4.69079 0.80172
|
|
257 9PY -1.51331 0.55070 0.30256 -3.80032 -0.46287
|
|
258 9PZ -0.73470 0.07178 0.93612 -1.62140 -0.37964
|
|
259 10D 0 0.01176 0.03184 0.02543 -0.04404 -0.02442
|
|
260 10D+1 -0.00708 0.01031 0.06517 -0.09463 -0.01144
|
|
261 10D-1 0.02190 -0.00596 -0.01937 0.06517 0.00661
|
|
262 10D+2 -0.05834 -0.01384 -0.10744 0.01993 0.01774
|
|
263 10D-2 -0.03625 0.02398 0.01993 -0.13046 -0.03073
|
|
264 11D 0 -0.17376 -0.33971 -0.28471 0.49313 0.26956
|
|
265 11D+1 0.12453 -0.06722 -0.72062 1.06423 0.13644
|
|
266 11D-1 -0.28734 0.03881 0.23213 -0.72062 -0.07878
|
|
267 11D+2 0.68304 0.16562 1.32048 -0.23488 -0.17711
|
|
268 11D-2 0.41884 -0.28686 -0.23488 1.59169 0.30675
|
|
269 12D 0 -0.42889 -0.53238 -0.78841 1.36557 0.33401
|
|
270 12D+1 0.22448 -0.17654 -1.05388 1.57986 0.21193
|
|
271 12D-1 -0.55815 0.10192 0.36294 -1.05388 -0.12236
|
|
272 12D+2 1.85364 0.30872 2.66544 -0.14687 -0.40778
|
|
273 12D-2 0.84086 -0.53473 -0.14687 2.83503 0.70629
|
|
274 13F 0 0.01319 0.01101 -0.01332 0.02308 0.00637
|
|
275 13F+1 -0.01467 -0.00530 -0.00074 -0.01133 0.01501
|
|
276 13F-1 -0.01320 0.00306 -0.01218 -0.00074 -0.00867
|
|
277 13F+2 0.01705 -0.00135 0.02082 0.01052 0.00272
|
|
278 13F-2 0.01046 0.00234 0.01052 0.00867 -0.00471
|
|
279 13F+3 0.01464 0.00000 0.02601 0.01502 0.00000
|
|
280 13F-3 0.01313 0.00967 0.02364 -0.04094 -0.00063
|
|
281 14F 0 0.07747 -0.12121 -0.18085 0.31324 -0.07472
|
|
282 14F+1 0.31495 0.22746 0.26546 -0.05426 -0.20777
|
|
283 14F-1 0.06633 -0.13132 0.25226 0.26546 0.11995
|
|
284 14F+2 0.12813 0.07681 0.22681 -0.19240 -0.06278
|
|
285 14F-2 0.22707 -0.13304 -0.19240 0.44897 0.10873
|
|
286 14F+3 -0.79353 0.00000 -0.94293 -0.54440 0.00000
|
|
287 14F-3 -0.01578 0.13753 0.20957 -0.36298 -0.12446
|
|
288 15G 0 0.00037 0.00203 -0.00643 0.01114 0.00552
|
|
289 15G+1 -0.00631 0.00520 0.02208 -0.03390 -0.01204
|
|
290 15G-1 0.00712 -0.00300 -0.00840 0.02208 0.00695
|
|
291 15G+2 0.00270 -0.00741 0.00227 0.00497 -0.00001
|
|
292 15G-2 0.01169 0.01283 0.00497 -0.00347 0.00003
|
|
293 15G+3 -0.02270 0.00000 -0.03082 -0.01780 0.00000
|
|
294 15G-3 -0.00300 0.01086 0.01285 -0.02225 -0.00106
|
|
295 15G+4 0.01159 -0.00646 0.00820 0.03761 0.00994
|
|
296 15G-4 -0.01684 -0.01119 -0.03761 0.03523 0.01721
|
|
297 5 H 1S 0.00019 -0.02449 -0.01064 -0.01843 0.09983
|
|
298 2S 0.03723 -0.58077 -1.18811 -2.05786 1.78058
|
|
299 3S -0.58506 1.87562 14.49426 25.10479 -5.59669
|
|
300 4S -0.84225 1.90764 6.46403 11.19602 -1.61826
|
|
301 5S 0.15293 0.03989 -0.05935 -0.10280 0.04872
|
|
302 6PX 0.05604 0.04036 0.09679 0.07102 -0.12995
|
|
303 6PY -0.05969 0.02330 -0.04075 0.09679 -0.07503
|
|
304 6PZ -0.02781 -0.00273 0.02697 0.04671 -0.03597
|
|
305 7PX -0.58027 -0.43189 -1.20815 -1.08735 1.30774
|
|
306 7PY 0.63752 -0.24935 0.30770 -1.20815 0.75502
|
|
307 7PZ 0.27142 0.01072 -0.33648 -0.58280 0.39132
|
|
308 8PX 1.99418 1.81838 8.62384 10.54432 -3.31559
|
|
309 8PY -2.78487 1.04984 0.58637 8.62384 -1.91426
|
|
310 8PZ -1.12292 -0.14854 3.01651 5.22475 -0.96940
|
|
311 9PX 1.02839 0.95384 3.80032 4.69079 -0.80172
|
|
312 9PY -1.51331 0.55070 0.30256 3.80032 -0.46287
|
|
313 9PZ -0.73470 0.07178 0.93612 1.62140 -0.37964
|
|
314 10D 0 0.01176 0.03184 0.02543 0.04404 -0.02442
|
|
315 10D+1 0.00708 -0.01031 -0.06517 -0.09463 0.01144
|
|
316 10D-1 0.02190 -0.00596 -0.01937 -0.06517 0.00661
|
|
317 10D+2 -0.05834 -0.01384 -0.10744 -0.01993 0.01774
|
|
318 10D-2 0.03625 -0.02398 -0.01993 -0.13046 0.03073
|
|
319 11D 0 -0.17376 -0.33971 -0.28471 -0.49313 0.26956
|
|
320 11D+1 -0.12453 0.06722 0.72062 1.06423 -0.13644
|
|
321 11D-1 -0.28734 0.03881 0.23213 0.72062 -0.07878
|
|
322 11D+2 0.68304 0.16562 1.32048 0.23488 -0.17711
|
|
323 11D-2 -0.41884 0.28686 0.23488 1.59169 -0.30675
|
|
324 12D 0 -0.42889 -0.53238 -0.78841 -1.36557 0.33401
|
|
325 12D+1 -0.22448 0.17654 1.05388 1.57986 -0.21193
|
|
326 12D-1 -0.55815 0.10192 0.36294 1.05388 -0.12236
|
|
327 12D+2 1.85364 0.30872 2.66544 0.14687 -0.40778
|
|
328 12D-2 -0.84086 0.53473 0.14687 2.83503 -0.70629
|
|
329 13F 0 0.01319 0.01101 -0.01332 -0.02308 0.00637
|
|
330 13F+1 0.01467 0.00530 0.00074 -0.01133 -0.01501
|
|
331 13F-1 -0.01320 0.00306 -0.01218 0.00074 -0.00867
|
|
332 13F+2 0.01705 -0.00135 0.02082 -0.01052 0.00272
|
|
333 13F-2 -0.01046 -0.00234 -0.01052 0.00867 0.00471
|
|
334 13F+3 -0.01464 0.00000 -0.02601 0.01502 0.00000
|
|
335 13F-3 0.01313 0.00967 0.02364 0.04094 -0.00063
|
|
336 14F 0 0.07747 -0.12121 -0.18085 -0.31324 -0.07472
|
|
337 14F+1 -0.31495 -0.22746 -0.26546 -0.05426 0.20777
|
|
338 14F-1 0.06633 -0.13132 0.25226 -0.26546 0.11995
|
|
339 14F+2 0.12813 0.07681 0.22681 0.19240 -0.06278
|
|
340 14F-2 -0.22707 0.13304 0.19240 0.44897 -0.10873
|
|
341 14F+3 0.79353 0.00000 0.94293 -0.54440 0.00000
|
|
342 14F-3 -0.01578 0.13753 0.20957 0.36298 -0.12446
|
|
343 15G 0 0.00037 0.00203 -0.00643 -0.01114 0.00552
|
|
344 15G+1 0.00631 -0.00520 -0.02208 -0.03390 0.01204
|
|
345 15G-1 0.00712 -0.00300 -0.00840 -0.02208 0.00695
|
|
346 15G+2 0.00270 -0.00741 0.00227 -0.00497 -0.00001
|
|
347 15G-2 -0.01169 -0.01283 -0.00497 -0.00347 -0.00003
|
|
348 15G+3 0.02270 0.00000 0.03082 -0.01780 0.00000
|
|
349 15G-3 -0.00300 0.01086 0.01285 0.02225 -0.00106
|
|
350 15G+4 0.01159 -0.00646 0.00820 -0.03761 0.00994
|
|
351 15G-4 0.01684 0.01119 0.03761 0.03523 -0.01721
|
|
231 232 233 234 235
|
|
(A1)--V (E)--V (E)--V (A2)--V (E)--V
|
|
Eigenvalues -- 9.08969 9.21811 9.21811 9.46774 9.49997
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270 12D+1 0.10920 0.21983 -0.12979 0.12213 0.72537
|
|
271 12D-1 -0.06304 -0.12979 0.06996 0.21154 -0.52390
|
|
272 12D+2 -0.37672 -0.15755 0.24629 0.14830 -0.43719
|
|
273 12D-2 0.65249 0.42822 -0.15755 0.08562 0.69950
|
|
274 13F 0 0.01692 0.05615 -0.03242 0.00000 -0.03841
|
|
275 13F+1 -0.04378 -0.08402 0.00665 -0.01488 -0.02534
|
|
276 13F-1 0.02528 0.00665 -0.07634 -0.02577 -0.01008
|
|
277 13F+2 0.00046 -0.00282 -0.01146 0.07301 0.00386
|
|
278 13F-2 -0.00079 -0.00821 -0.00282 0.04215 0.01970
|
|
279 13F+3 0.00000 0.00391 0.00678 0.10151 0.00175
|
|
280 13F-3 -0.00224 0.04748 -0.02741 0.00000 0.03785
|
|
281 14F 0 -0.07119 -0.29804 0.17207 0.00000 0.19707
|
|
282 14F+1 -0.01476 0.36836 -0.13220 0.14325 0.09719
|
|
283 14F-1 0.00852 -0.13220 0.21572 0.24812 -0.07006
|
|
284 14F+2 -0.03567 0.00160 -0.01980 -0.36696 -0.15098
|
|
285 14F-2 0.06179 -0.02165 0.00160 -0.21186 0.33047
|
|
286 14F+3 0.00000 -0.05342 -0.09253 -0.35484 -0.04732
|
|
287 14F-3 -0.11651 -0.32511 0.18770 0.00000 -0.42313
|
|
288 15G 0 -0.03345 0.00589 -0.00340 0.00000 -0.01915
|
|
289 15G+1 -0.03135 -0.01662 -0.00873 0.01024 0.03085
|
|
290 15G-1 0.01810 -0.00873 -0.02670 0.01774 -0.04189
|
|
291 15G+2 0.01029 0.02997 0.03027 -0.01139 -0.01034
|
|
292 15G-2 -0.01782 -0.00433 0.02997 -0.00658 0.02167
|
|
293 15G+3 0.00000 0.01387 0.02403 0.00322 -0.00137
|
|
294 15G-3 -0.00185 -0.00252 0.00145 0.00000 -0.03186
|
|
295 15G+4 0.02951 0.01497 0.01937 -0.03215 -0.01058
|
|
296 15G-4 0.05112 -0.00208 -0.01497 0.01856 -0.01465
|
|
297 5 H 1S -0.03638 -0.00069 -0.00040 0.00000 0.00038
|
|
298 2S 1.22914 -0.62150 -0.35882 0.00000 0.63119
|
|
299 3S -9.22676 2.96145 1.70979 0.00000 7.16492
|
|
300 4S -4.05796 0.86318 0.49836 0.00000 5.10186
|
|
301 5S -0.14565 0.04413 0.02548 0.00000 -0.26105
|
|
302 6PX -0.02577 0.02962 0.02047 -0.00009 -0.02343
|
|
303 6PY -0.01488 0.02047 0.00599 0.00015 -0.02802
|
|
304 6PZ 0.00213 0.01333 0.00770 0.00000 -0.02555
|
|
305 7PX 0.42004 -0.35533 -0.22044 -0.06194 0.10320
|
|
306 7PY 0.24251 -0.22044 -0.10078 0.10728 0.28073
|
|
307 7PZ -0.05456 -0.12330 -0.07119 0.00000 0.20612
|
|
308 8PX -3.82100 1.34524 0.94350 -0.16704 2.53389
|
|
309 8PY -2.20606 0.94350 0.25577 0.28932 1.84682
|
|
310 8PZ -1.18059 0.85953 0.49625 0.00000 2.21074
|
|
311 9PX -1.84339 0.50791 0.35606 0.00481 1.93041
|
|
312 9PY -1.06428 0.35606 0.09677 -0.00834 0.98266
|
|
313 9PZ -0.41906 0.27785 0.16042 0.00000 1.26552
|
|
314 10D 0 -0.00209 -0.05905 -0.03409 0.00000 -0.05217
|
|
315 10D+1 0.04602 -0.01490 -0.00205 -0.02798 -0.02766
|
|
316 10D-1 0.02657 -0.00205 -0.01253 0.04847 -0.00868
|
|
317 10D+2 0.04271 -0.01082 -0.02798 0.05778 0.03675
|
|
318 10D-2 0.07397 -0.04047 -0.01082 -0.03336 0.01079
|
|
319 11D 0 0.14097 0.43048 0.24854 0.00000 0.20993
|
|
320 11D+1 -0.41611 0.05512 0.00643 0.20402 0.60925
|
|
321 11D-1 -0.24024 0.00643 0.04770 -0.35338 0.41505
|
|
322 11D+2 -0.32842 0.09844 0.21176 -0.37835 -0.01963
|
|
323 11D-2 -0.56884 0.32542 0.09844 0.21844 0.52626
|
|
324 12D 0 0.45024 0.12755 0.07364 0.00000 -0.09311
|
|
325 12D+1 -0.10920 0.21983 0.12979 0.12213 0.72537
|
|
326 12D-1 -0.06304 0.12979 0.06996 -0.21154 0.52390
|
|
327 12D+2 -0.37672 0.15755 0.24629 -0.14830 0.43719
|
|
328 12D-2 -0.65249 0.42822 0.15755 0.08562 0.69950
|
|
329 13F 0 0.01692 -0.05615 -0.03242 0.00000 0.03841
|
|
330 13F+1 0.04378 -0.08402 -0.00665 -0.01488 -0.02534
|
|
331 13F-1 0.02528 -0.00665 -0.07634 0.02577 0.01008
|
|
332 13F+2 0.00046 0.00282 -0.01146 -0.07301 -0.00386
|
|
333 13F-2 0.00079 -0.00821 0.00282 0.04215 0.01970
|
|
334 13F+3 0.00000 0.00391 -0.00678 0.10151 0.00175
|
|
335 13F-3 -0.00224 -0.04748 -0.02741 0.00000 -0.03785
|
|
336 14F 0 -0.07119 0.29804 0.17207 0.00000 -0.19707
|
|
337 14F+1 0.01476 0.36836 0.13220 0.14325 0.09719
|
|
338 14F-1 0.00852 0.13220 0.21572 -0.24812 0.07006
|
|
339 14F+2 -0.03567 -0.00160 -0.01980 0.36696 0.15098
|
|
340 14F-2 -0.06179 -0.02165 -0.00160 -0.21186 0.33047
|
|
341 14F+3 0.00000 -0.05342 0.09253 -0.35484 -0.04732
|
|
342 14F-3 -0.11651 0.32511 0.18770 0.00000 0.42313
|
|
343 15G 0 -0.03345 -0.00589 -0.00340 0.00000 0.01915
|
|
344 15G+1 0.03135 -0.01662 0.00873 0.01024 0.03085
|
|
345 15G-1 0.01810 0.00873 -0.02670 -0.01774 0.04189
|
|
346 15G+2 0.01029 -0.02997 0.03027 0.01139 0.01034
|
|
347 15G-2 0.01782 -0.00433 -0.02997 -0.00658 0.02167
|
|
348 15G+3 0.00000 0.01387 -0.02403 0.00322 -0.00137
|
|
349 15G-3 -0.00185 0.00252 0.00145 0.00000 0.03186
|
|
350 15G+4 0.02951 -0.01497 0.01937 0.03215 0.01058
|
|
351 15G-4 -0.05112 -0.00208 0.01497 0.01856 -0.01465
|
|
236 237 238 239 240
|
|
(E)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 9.49997 9.68548 9.68548 9.68782 9.88763
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.02071 0.01974
|
|
2 2S 0.00000 0.00000 0.00000 -1.03663 -1.30846
|
|
3 3S 0.00000 0.00000 0.00000 -5.00745 -6.86643
|
|
4 4S 0.00000 0.00000 0.00000 5.58197 10.39356
|
|
5 5S 0.00000 0.00001 0.00000 27.02715 37.37312
|
|
6 6S 0.00000 0.00000 0.00000 3.91951 8.14586
|
|
7 7PX 0.00000 0.00000 0.41888 0.00000 0.00000
|
|
8 7PY -0.51521 0.41888 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.09709 0.31132
|
|
10 8PX 0.00000 0.00000 -1.31137 0.00000 0.00000
|
|
11 8PY -0.16293 -1.31137 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.07875 0.51115
|
|
13 9PX 0.00000 0.00000 8.91145 0.00000 0.00000
|
|
14 9PY 10.29630 8.91145 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -3.62087 -11.55822
|
|
16 10PX 0.00000 0.00000 3.26135 0.00000 0.00000
|
|
17 10PY 5.92526 3.26135 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -5.03329 -4.40821
|
|
19 11PX 0.00000 0.00000 0.40360 0.00000 0.00000
|
|
20 11PY 0.01228 0.40360 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.14948 -0.11954
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.05045 0.06317
|
|
23 12D+1 0.00000 0.00000 0.07913 0.00000 0.00000
|
|
24 12D-1 -0.08585 0.07913 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.08380 0.14903 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.14903 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.10737 -0.71489
|
|
28 13D+1 0.00000 0.00000 -0.49612 0.00000 0.00000
|
|
29 13D-1 -0.38003 -0.49612 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.30507 -0.41238 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.41238 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -6.62379 -2.06031
|
|
33 14D+1 0.00000 0.00000 0.51550 0.00000 0.00000
|
|
34 14D-1 -1.07960 0.51550 0.00000 0.00000 0.00000
|
|
35 14D+2 -4.00242 -0.33179 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.33179 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 -2.06933 -1.11536
|
|
38 15D+1 0.00000 0.00000 -0.00286 0.00000 0.00000
|
|
39 15D-1 0.01016 -0.00286 0.00000 0.00000 0.00000
|
|
40 15D+2 -1.66470 -0.79373 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 -0.79373 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.36073 -0.24106
|
|
43 16F+1 0.00000 0.00000 -0.04402 0.00000 0.00000
|
|
44 16F-1 0.04169 -0.04402 0.00000 0.00000 0.00000
|
|
45 16F+2 -0.33896 -0.04940 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 -0.04940 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 0.01765 0.49789
|
|
49 17F 0 0.00000 0.00000 0.00000 1.24010 2.05211
|
|
50 17F+1 0.00000 0.00000 -0.63673 0.00000 0.00000
|
|
51 17F-1 -1.01844 -0.63673 0.00000 0.00000 0.00000
|
|
52 17F+2 0.47307 -0.51943 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 -0.51943 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 -2.14094 -2.35582
|
|
56 18F 0 0.00000 0.00000 0.00000 0.65127 0.96538
|
|
57 18F+1 0.00000 0.00000 -0.48673 0.00000 0.00000
|
|
58 18F-1 -0.58876 -0.48673 0.00000 0.00000 0.00000
|
|
59 18F+2 0.35119 -0.11798 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 -0.11798 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -1.93466 -1.38770
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.22840 0.19685
|
|
64 19G+1 0.00000 0.00000 0.29009 0.00000 0.00000
|
|
65 19G-1 0.01176 0.29009 0.00000 0.00000 0.00000
|
|
66 19G+2 -0.05613 0.01972 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.01972 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 -0.12425 -0.20064
|
|
70 19G+4 -0.24469 0.07737 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 -0.07737 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.98171 -1.48829
|
|
73 20G+1 0.00000 0.00000 -0.13994 0.00000 0.00000
|
|
74 20G-1 0.75214 -0.13994 0.00000 0.00000 0.00000
|
|
75 20G+2 0.65452 0.09367 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.09367 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 0.41734 1.69676
|
|
79 20G+4 1.84639 0.62568 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 -0.62568 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 -0.90769 -0.00133
|
|
82 21H+1 0.00000 0.00000 0.73452 0.00000 0.00000
|
|
83 21H-1 0.68230 0.73452 0.00000 0.00000 0.00000
|
|
84 21H+2 -0.06769 0.56491 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.56491 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.86711 -0.99609
|
|
88 21H+4 -0.82967 0.41803 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 -0.41803 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.82775 0.00000 0.00000
|
|
91 21H-5 0.32513 -0.82775 0.00000 0.00000 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 -0.01143 -0.02642
|
|
93 2S 0.00000 0.00000 0.00000 0.00868 0.00244
|
|
94 3S 0.00000 0.00000 0.00000 -0.15854 -0.42566
|
|
95 4S 0.00000 0.00000 0.00000 -0.24929 -1.24447
|
|
96 5S 0.00000 0.00000 0.00000 -0.66851 1.39865
|
|
97 6S 0.00000 0.00000 0.00000 2.08491 0.20617
|
|
98 7S 0.00000 0.00000 0.00000 0.46914 -1.86725
|
|
99 8PX 0.00000 0.00000 -0.00457 0.00000 0.00000
|
|
100 8PY -0.00437 -0.00457 0.00000 0.00000 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00000 -0.01647 -0.00340
|
|
102 9PX 0.00000 0.00000 0.00732 0.00000 0.00000
|
|
103 9PY 0.01233 0.00732 0.00000 0.00000 0.00000
|
|
104 9PZ 0.00000 0.00000 0.00000 0.06230 0.03302
|
|
105 10PX 0.00000 0.00000 0.01026 0.00000 0.00000
|
|
106 10PY 0.06955 0.01026 0.00000 0.00000 0.00000
|
|
107 10PZ 0.00000 0.00000 0.00000 0.51628 0.44566
|
|
108 11PX 0.00000 0.00000 0.25556 0.00000 0.00000
|
|
109 11PY 0.09908 0.25556 0.00000 0.00000 0.00000
|
|
110 11PZ 0.00000 0.00000 0.00000 -0.85467 -1.42875
|
|
111 12PX 0.00000 0.00000 -0.73451 0.00000 0.00000
|
|
112 12PY -0.74644 -0.73451 0.00000 0.00000 0.00000
|
|
113 12PZ 0.00000 0.00000 0.00000 -0.92302 1.63723
|
|
114 13PX 0.00000 0.00000 -0.11655 0.00000 0.00000
|
|
115 13PY -0.06271 -0.11655 0.00000 0.00000 0.00000
|
|
116 13PZ 0.00000 0.00000 0.00000 -0.05377 0.38480
|
|
117 14D 0 0.00000 0.00000 0.00000 0.04340 -1.12620
|
|
118 14D+1 0.00000 0.00000 0.85547 0.00000 0.00000
|
|
119 14D-1 0.68367 0.85547 0.00000 0.00000 0.00000
|
|
120 14D+2 0.03331 0.01715 0.00000 0.00000 0.00000
|
|
121 14D-2 0.00000 0.00000 0.01715 0.00000 0.00000
|
|
122 15D 0 0.00000 0.00000 0.00000 0.58584 0.81113
|
|
123 15D+1 0.00000 0.00000 -0.17915 0.00000 0.00000
|
|
124 15D-1 0.09460 -0.17915 0.00000 0.00000 0.00000
|
|
125 15D+2 -0.01958 0.00750 0.00000 0.00000 0.00000
|
|
126 15D-2 0.00000 0.00000 0.00750 0.00000 0.00000
|
|
127 16D 0 0.00000 0.00000 0.00000 -0.14339 -0.33673
|
|
128 16D+1 0.00000 0.00000 0.28648 0.00000 0.00000
|
|
129 16D-1 0.09343 0.28648 0.00000 0.00000 0.00000
|
|
130 16D+2 -0.04122 -0.04265 0.00000 0.00000 0.00000
|
|
131 16D-2 0.00000 0.00000 -0.04265 0.00000 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 -0.03309 0.22398
|
|
133 17D+1 0.00000 0.00000 -0.32897 0.00000 0.00000
|
|
134 17D-1 -0.19479 -0.32897 0.00000 0.00000 0.00000
|
|
135 17D+2 0.05672 0.04853 0.00000 0.00000 0.00000
|
|
136 17D-2 0.00000 0.00000 0.04853 0.00000 0.00000
|
|
137 18F 0 0.00000 0.00000 0.00000 0.22126 0.49299
|
|
138 18F+1 0.00000 0.00000 -0.49974 0.00000 0.00000
|
|
139 18F-1 -0.28540 -0.49974 0.00000 0.00000 0.00000
|
|
140 18F+2 -0.04274 -0.04441 0.00000 0.00000 0.00000
|
|
141 18F-2 0.00000 0.00000 -0.04441 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.04518 -0.05412
|
|
144 19F 0 0.00000 0.00000 0.00000 -0.31269 -0.34098
|
|
145 19F+1 0.00000 0.00000 -0.30707 0.00000 0.00000
|
|
146 19F-1 -0.43187 -0.30707 0.00000 0.00000 0.00000
|
|
147 19F+2 0.12860 0.10312 0.00000 0.00000 0.00000
|
|
148 19F-2 0.00000 0.00000 0.10312 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 -0.02188 0.03490
|
|
151 20F 0 0.00000 0.00000 0.00000 0.00799 -0.02184
|
|
152 20F+1 0.00000 0.00000 0.20493 0.00000 0.00000
|
|
153 20F-1 0.17964 0.20493 0.00000 0.00000 0.00000
|
|
154 20F+2 -0.06573 -0.06015 0.00000 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00000 -0.06015 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00989 -0.01726
|
|
158 21G 0 0.00000 0.00000 0.00000 -0.13236 -0.04273
|
|
159 21G+1 0.00000 0.00000 0.47977 0.00000 0.00000
|
|
160 21G-1 0.29443 0.47977 0.00000 0.00000 0.00000
|
|
161 21G+2 -0.06258 -0.05210 0.00000 0.00000 0.00000
|
|
162 21G-2 0.00000 0.00000 -0.05210 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 -0.06328 0.03847
|
|
165 21G+4 -0.01894 0.00542 0.00000 0.00000 0.00000
|
|
166 21G-4 0.00000 0.00000 -0.00542 0.00000 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 0.19186 0.10040
|
|
168 22G+1 0.00000 0.00000 -0.07214 0.00000 0.00000
|
|
169 22G-1 0.10799 -0.07214 0.00000 0.00000 0.00000
|
|
170 22G+2 -0.00686 -0.01080 0.00000 0.00000 0.00000
|
|
171 22G-2 0.00000 0.00000 -0.01080 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.05245 -0.01739
|
|
174 22G+4 0.01204 -0.00721 0.00000 0.00000 0.00000
|
|
175 22G-4 0.00000 0.00000 0.00721 0.00000 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 0.00738 -0.01170
|
|
177 23H+1 0.00000 0.00000 -0.30804 0.00000 0.00000
|
|
178 23H-1 -0.28281 -0.30804 0.00000 0.00000 0.00000
|
|
179 23H+2 0.07832 0.10858 0.00000 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00000 0.10858 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 -0.03575 -0.01293
|
|
183 23H+4 0.02465 0.01288 0.00000 0.00000 0.00000
|
|
184 23H-4 0.00000 0.00000 -0.01288 0.00000 0.00000
|
|
185 23H+5 0.00000 0.00000 -0.00050 0.00000 0.00000
|
|
186 23H-5 0.00032 0.00050 0.00000 0.00000 0.00000
|
|
187 3 H 1S -0.00044 -0.06099 0.00000 -0.05367 -0.05658
|
|
188 2S -0.72883 1.73808 0.00000 0.27519 0.94873
|
|
189 3S -8.27333 -6.39322 0.00000 -9.61596 -12.10503
|
|
190 4S -5.89112 -3.39426 0.00000 -5.07139 -7.83866
|
|
191 5S 0.30144 -0.15930 0.00000 -0.14490 -0.27560
|
|
192 6PX 0.00000 0.00000 0.02082 0.00000 0.00000
|
|
193 6PY -0.03960 0.10280 0.00000 -0.03004 0.00229
|
|
194 6PZ 0.02950 -0.01930 0.00000 0.04768 -0.03920
|
|
195 7PX 0.00000 0.00000 -0.07162 0.00000 0.00000
|
|
196 7PY 0.26528 -1.00862 0.00000 0.11729 -0.25466
|
|
197 7PZ -0.23801 0.27087 0.00000 -0.26114 0.38235
|
|
198 8PX 0.00000 0.00000 -1.35747 0.00000 0.00000
|
|
199 8PY 3.60015 3.19616 0.00000 3.83485 6.75136
|
|
200 8PZ -2.55275 -2.34296 0.00000 -2.46028 -0.57503
|
|
201 9PX 0.00000 0.00000 -0.30236 0.00000 0.00000
|
|
202 9PY 2.49775 1.61861 0.00000 2.44967 4.16855
|
|
203 9PZ -1.46130 -0.94365 0.00000 -0.93896 -0.93252
|
|
204 10D 0 0.06025 -0.02388 0.00000 0.00456 -0.04519
|
|
205 10D+1 0.00000 0.00000 0.07133 0.00000 0.00000
|
|
206 10D-1 -0.03267 -0.11197 0.00000 -0.08916 0.04247
|
|
207 10D+2 0.03200 -0.03338 0.00000 0.01190 -0.04065
|
|
208 10D-2 0.00000 0.00000 -0.06339 0.00000 0.00000
|
|
209 11D 0 -0.24241 -0.20160 0.00000 0.15871 0.72961
|
|
210 11D+1 0.00000 0.00000 -0.46845 0.00000 0.00000
|
|
211 11D-1 0.84888 0.65684 0.00000 1.01380 -0.09851
|
|
212 11D+2 0.51493 0.07525 0.00000 0.38044 1.17159
|
|
213 11D-2 0.00000 0.00000 0.55142 0.00000 0.00000
|
|
214 12D 0 0.10752 0.17009 0.00000 0.41351 0.93230
|
|
215 12D+1 0.00000 0.00000 -0.42077 0.00000 0.00000
|
|
216 12D-1 1.02785 0.89553 0.00000 0.87053 0.49997
|
|
217 12D+2 0.95191 0.64644 0.00000 0.52304 1.86440
|
|
218 12D-2 0.00000 0.00000 0.51225 0.00000 0.00000
|
|
219 13F 0 -0.04435 -0.04073 0.00000 0.03329 -0.02151
|
|
220 13F+1 0.00000 0.00000 0.03820 0.00000 0.00000
|
|
221 13F-1 -0.01952 0.01480 0.00000 0.04293 -0.05550
|
|
222 13F+2 0.01747 0.02906 0.00000 0.01204 0.00149
|
|
223 13F-2 0.00000 0.00000 -0.02960 0.00000 0.00000
|
|
224 13F+3 0.00000 0.00000 0.03299 0.00000 0.00000
|
|
225 13F-3 0.04371 -0.03047 0.00000 -0.03159 -0.04373
|
|
226 14F 0 0.22755 0.18259 0.00000 0.38415 0.09572
|
|
227 14F+1 0.00000 0.00000 -0.14134 0.00000 0.00000
|
|
228 14F-1 0.13765 0.17600 0.00000 -0.18496 -0.29304
|
|
229 14F+2 0.41764 0.06930 0.00000 0.32061 0.16436
|
|
230 14F-2 0.00000 0.00000 0.42742 0.00000 0.00000
|
|
231 14F+3 0.00000 0.00000 0.13802 0.00000 0.00000
|
|
232 14F-3 -0.48858 0.08090 0.00000 0.04738 -0.60889
|
|
233 15G 0 -0.02211 0.00258 0.00000 0.06585 -0.04555
|
|
234 15G+1 0.00000 0.00000 0.02691 0.00000 0.00000
|
|
235 15G-1 0.05504 0.01933 0.00000 -0.05928 -0.00809
|
|
236 15G+2 0.02764 0.02920 0.00000 0.01323 -0.04219
|
|
237 15G-2 0.00000 0.00000 0.01249 0.00000 0.00000
|
|
238 15G+3 0.00000 0.00000 0.04685 0.00000 0.00000
|
|
239 15G-3 -0.03679 -0.08504 0.00000 -0.03064 -0.02886
|
|
240 15G+4 0.02076 0.00094 0.00000 -0.00935 -0.05642
|
|
241 15G-4 0.00000 0.00000 -0.05344 0.00000 0.00000
|
|
242 4 H 1S 0.00022 0.03049 -0.05281 -0.05367 -0.05658
|
|
243 2S 0.36442 -0.86904 1.50522 0.27519 0.94873
|
|
244 3S 4.13667 3.19660 -5.53669 -9.61597 -12.10503
|
|
245 4S 2.94556 1.69713 -2.93951 -5.07139 -7.83866
|
|
246 5S -0.15072 0.07965 -0.13796 -0.14490 -0.27560
|
|
247 6PX 0.02802 -0.03550 0.08231 -0.02602 0.00199
|
|
248 6PY 0.00892 0.04132 -0.03550 0.01502 -0.00115
|
|
249 6PZ -0.01475 0.00965 -0.01671 0.04768 -0.03920
|
|
250 7PX -0.28073 0.40573 -0.77437 0.10158 -0.22054
|
|
251 7PY -0.22095 -0.30587 0.40573 -0.05865 0.12733
|
|
252 7PZ 0.11900 -0.13543 0.23458 -0.26114 0.38235
|
|
253 8PX -1.84682 -1.97177 2.05775 3.32108 5.84685
|
|
254 8PY 0.40136 -0.21906 -1.97178 -1.91742 -3.37568
|
|
255 8PZ 1.27637 1.17148 -2.02906 -2.46028 -0.57503
|
|
256 9PX -0.98266 -0.83180 1.13836 2.12147 3.61007
|
|
257 9PY 0.79574 0.17788 -0.83180 -1.22483 -2.08428
|
|
258 9PZ 0.73065 0.47183 -0.81723 -0.93896 -0.93252
|
|
259 10D 0 -0.03012 0.01194 -0.02068 0.00456 -0.04519
|
|
260 10D+1 0.00868 0.07937 -0.06614 -0.07721 0.03678
|
|
261 10D-1 -0.01764 0.02551 0.07937 0.04458 -0.02123
|
|
262 10D+2 -0.03165 -0.05589 -0.01300 -0.00595 0.02032
|
|
263 10D-2 -0.03675 -0.01300 -0.04088 0.01031 -0.03520
|
|
264 11D 0 0.12120 0.10080 -0.17459 0.15871 0.72961
|
|
265 11D+1 -0.41505 -0.48727 0.37552 0.87798 -0.08531
|
|
266 11D-1 0.12999 -0.18713 -0.48727 -0.50690 0.04925
|
|
267 11D+2 0.54892 0.43238 0.20619 -0.19022 -0.58579
|
|
268 11D-2 0.01963 0.20619 0.19429 0.32947 1.01463
|
|
269 12D 0 -0.05376 -0.08504 0.14730 0.41351 0.93230
|
|
270 12D+1 -0.52390 -0.56997 0.56645 0.75390 0.43298
|
|
271 12D-1 0.12042 -0.09169 -0.56997 -0.43526 -0.24998
|
|
272 12D+2 0.19468 0.54580 -0.05810 -0.26152 -0.93220
|
|
273 12D-2 -0.43719 -0.05810 0.61289 0.45296 1.61462
|
|
274 13F 0 0.02217 0.02037 -0.03527 0.03329 -0.02151
|
|
275 13F+1 -0.01008 0.01013 0.02065 0.03718 -0.04806
|
|
276 13F-1 -0.03698 0.03235 0.01013 -0.02146 0.02775
|
|
277 13F+2 0.02416 -0.01493 -0.02540 -0.00602 -0.00074
|
|
278 13F-2 0.00386 -0.02540 0.01440 0.01043 0.00129
|
|
279 13F+3 0.00303 -0.02857 -0.01649 0.00000 0.00000
|
|
280 13F-3 -0.02185 0.01523 -0.02639 -0.03159 -0.04373
|
|
281 14F 0 -0.11378 -0.09130 0.15813 0.38415 0.09572
|
|
282 14F+1 -0.07006 -0.13741 0.09667 -0.16018 -0.25378
|
|
283 14F-1 0.01629 -0.06200 -0.13741 0.09248 0.14652
|
|
284 14F+2 0.15613 0.33789 0.15507 -0.16030 -0.08218
|
|
285 14F-2 -0.15098 0.15507 0.15883 0.27765 0.14234
|
|
286 14F+3 -0.08197 -0.11952 -0.06901 0.00000 0.00000
|
|
287 14F-3 0.24429 -0.04045 0.07006 0.04738 -0.60889
|
|
288 15G 0 0.01106 -0.00129 0.00223 0.06585 -0.04555
|
|
289 15G+1 -0.04189 0.00328 0.02123 -0.05134 -0.00700
|
|
290 15G-1 -0.01752 0.02502 0.00328 0.02964 0.00404
|
|
291 15G+2 0.00973 0.01667 -0.00723 -0.00662 0.02110
|
|
292 15G-2 -0.01034 -0.00723 0.02502 0.01146 -0.03654
|
|
293 15G+3 -0.00237 -0.04058 -0.02343 0.00000 0.00000
|
|
294 15G-3 0.01840 0.04252 -0.07365 -0.03064 -0.02886
|
|
295 15G+4 0.00243 0.04032 0.02273 0.00468 0.02821
|
|
296 15G-4 0.01058 -0.02273 -0.01407 0.00810 0.04886
|
|
297 5 H 1S 0.00022 0.03049 0.05281 -0.05367 -0.05658
|
|
298 2S 0.36442 -0.86904 -1.50522 0.27519 0.94873
|
|
299 3S 4.13667 3.19660 5.53669 -9.61597 -12.10503
|
|
300 4S 2.94556 1.69713 2.93951 -5.07139 -7.83866
|
|
301 5S -0.15072 0.07965 0.13796 -0.14490 -0.27560
|
|
302 6PX -0.02802 0.03550 0.08231 0.02602 -0.00199
|
|
303 6PY 0.00892 0.04132 0.03550 0.01502 -0.00115
|
|
304 6PZ -0.01475 0.00965 0.01671 0.04768 -0.03920
|
|
305 7PX 0.28073 -0.40573 -0.77437 -0.10158 0.22054
|
|
306 7PY -0.22095 -0.30587 -0.40573 -0.05865 0.12733
|
|
307 7PZ 0.11900 -0.13543 -0.23458 -0.26114 0.38235
|
|
308 8PX 1.84682 1.97177 2.05775 -3.32108 -5.84685
|
|
309 8PY 0.40136 -0.21906 1.97178 -1.91742 -3.37568
|
|
310 8PZ 1.27637 1.17148 2.02906 -2.46028 -0.57503
|
|
311 9PX 0.98266 0.83180 1.13836 -2.12147 -3.61007
|
|
312 9PY 0.79574 0.17788 0.83180 -1.22483 -2.08428
|
|
313 9PZ 0.73065 0.47183 0.81723 -0.93896 -0.93252
|
|
314 10D 0 -0.03012 0.01194 0.02068 0.00456 -0.04519
|
|
315 10D+1 -0.00868 -0.07937 -0.06614 0.07721 -0.03678
|
|
316 10D-1 -0.01764 0.02551 -0.07937 0.04458 -0.02123
|
|
317 10D+2 -0.03165 -0.05589 0.01300 -0.00595 0.02032
|
|
318 10D-2 0.03675 0.01300 -0.04088 -0.01031 0.03520
|
|
319 11D 0 0.12120 0.10080 0.17459 0.15871 0.72961
|
|
320 11D+1 0.41505 0.48727 0.37552 -0.87798 0.08531
|
|
321 11D-1 0.12999 -0.18713 0.48727 -0.50690 0.04925
|
|
322 11D+2 0.54892 0.43238 -0.20619 -0.19022 -0.58579
|
|
323 11D-2 -0.01963 -0.20619 0.19429 -0.32947 -1.01463
|
|
324 12D 0 -0.05376 -0.08504 -0.14730 0.41351 0.93230
|
|
325 12D+1 0.52390 0.56997 0.56645 -0.75390 -0.43298
|
|
326 12D-1 0.12042 -0.09169 0.56997 -0.43526 -0.24998
|
|
327 12D+2 0.19468 0.54580 0.05810 -0.26152 -0.93220
|
|
328 12D-2 0.43719 0.05810 0.61289 -0.45296 -1.61462
|
|
329 13F 0 0.02217 0.02037 0.03527 0.03329 -0.02151
|
|
330 13F+1 0.01008 -0.01013 0.02065 -0.03718 0.04806
|
|
331 13F-1 -0.03698 0.03235 -0.01013 -0.02146 0.02775
|
|
332 13F+2 0.02416 -0.01493 0.02540 -0.00602 -0.00074
|
|
333 13F-2 -0.00386 0.02540 0.01440 -0.01043 -0.00129
|
|
334 13F+3 -0.00303 0.02857 -0.01649 0.00000 0.00000
|
|
335 13F-3 -0.02185 0.01523 0.02639 -0.03159 -0.04373
|
|
336 14F 0 -0.11378 -0.09130 -0.15813 0.38415 0.09572
|
|
337 14F+1 0.07006 0.13741 0.09667 0.16018 0.25378
|
|
338 14F-1 0.01629 -0.06200 0.13741 0.09248 0.14652
|
|
339 14F+2 0.15613 0.33789 -0.15507 -0.16030 -0.08218
|
|
340 14F-2 0.15098 -0.15507 0.15883 -0.27765 -0.14234
|
|
341 14F+3 0.08197 0.11952 -0.06901 0.00000 0.00000
|
|
342 14F-3 0.24429 -0.04045 -0.07006 0.04738 -0.60889
|
|
343 15G 0 0.01106 -0.00129 -0.00223 0.06585 -0.04555
|
|
344 15G+1 0.04189 -0.00328 0.02123 0.05134 0.00700
|
|
345 15G-1 -0.01752 0.02502 -0.00328 0.02964 0.00404
|
|
346 15G+2 0.00973 0.01667 0.00723 -0.00662 0.02110
|
|
347 15G-2 0.01034 0.00723 0.02502 -0.01146 0.03654
|
|
348 15G+3 0.00237 0.04058 -0.02343 0.00000 0.00000
|
|
349 15G-3 0.01840 0.04252 0.07365 -0.03064 -0.02886
|
|
350 15G+4 0.00243 0.04032 -0.02273 0.00468 0.02821
|
|
351 15G-4 -0.01058 0.02273 -0.01407 -0.00810 -0.04886
|
|
241 242 243 244 245
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 9.91966 9.91966 10.34252 10.35187 10.35187
|
|
1 1 C 1S 0.00000 0.00000 0.01135 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.39399 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -2.14171 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.70630 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 12.61369 0.00000 0.00001
|
|
6 6S 0.00000 0.00000 2.87177 0.00000 0.00000
|
|
7 7PX 0.00000 0.14455 0.00000 -0.26073 0.00000
|
|
8 7PY 0.14455 0.00000 0.00000 0.00000 -0.26073
|
|
9 7PZ 0.00000 0.00000 0.56055 0.00000 0.00000
|
|
10 8PX 0.00000 -1.15471 0.00000 -0.04276 0.00000
|
|
11 8PY -1.15471 0.00000 0.00000 0.00000 -0.04276
|
|
12 8PZ 0.00000 0.00000 -1.65687 0.00000 0.00000
|
|
13 9PX 0.00000 7.83582 0.00000 9.62393 0.00000
|
|
14 9PY 7.83582 0.00000 -0.00001 0.00000 9.62393
|
|
15 9PZ 0.00000 0.00000 0.61312 0.00000 0.00000
|
|
16 10PX 0.00000 2.26710 0.00000 3.93316 0.00000
|
|
17 10PY 2.26710 0.00000 0.00000 0.00000 3.93316
|
|
18 10PZ 0.00000 0.00000 1.56500 0.00000 0.00000
|
|
19 11PX 0.00000 0.30264 0.00000 0.29399 0.00000
|
|
20 11PY 0.30264 0.00000 0.00000 0.00000 0.29399
|
|
21 11PZ 0.00000 0.00000 0.08151 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.10819 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.07303 0.00000 -0.13401 0.00000
|
|
24 12D-1 -0.07303 0.00000 0.00000 0.00000 -0.13401
|
|
25 12D+2 0.18115 0.00000 0.00000 0.00000 0.06080
|
|
26 12D-2 0.00000 0.18115 0.00000 0.06080 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.25193 0.00000 0.00000
|
|
28 13D+1 0.00000 0.20176 0.00000 -0.03061 0.00000
|
|
29 13D-1 0.20176 0.00000 0.00000 0.00000 -0.03061
|
|
30 13D+2 -0.41661 0.00000 0.00000 0.00000 -0.34362
|
|
31 13D-2 0.00000 -0.41661 0.00000 -0.34362 0.00000
|
|
32 14D 0 0.00000 0.00000 -2.79962 0.00000 0.00000
|
|
33 14D+1 0.00000 -4.87012 0.00000 -4.30113 0.00000
|
|
34 14D-1 -4.87012 0.00000 0.00000 0.00000 -4.30113
|
|
35 14D+2 4.24566 0.00000 0.00000 0.00000 -1.35966
|
|
36 14D-2 0.00000 4.24566 0.00000 -1.35966 0.00000
|
|
37 15D 0 0.00000 0.00000 0.12842 0.00000 0.00000
|
|
38 15D+1 0.00000 -0.61404 0.00000 -1.92520 0.00000
|
|
39 15D-1 -0.61404 0.00000 0.00000 0.00000 -1.92520
|
|
40 15D+2 0.19799 0.00000 0.00000 0.00000 0.28396
|
|
41 15D-2 0.00000 0.19799 0.00000 0.28396 0.00000
|
|
42 16F 0 0.00000 0.00000 0.60309 0.00000 0.00000
|
|
43 16F+1 0.00000 0.01272 0.00000 0.22907 0.00000
|
|
44 16F-1 0.01272 0.00000 0.00000 0.00000 0.22907
|
|
45 16F+2 0.05493 0.00000 0.00000 0.00000 -0.46345
|
|
46 16F-2 0.00000 0.05493 0.00000 -0.46345 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.73601 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 -0.58167 0.00000 0.00000
|
|
50 17F+1 0.00000 0.33987 0.00000 -0.39123 0.00000
|
|
51 17F-1 0.33987 0.00000 0.00000 0.00000 -0.39123
|
|
52 17F+2 -0.20533 0.00000 0.00000 0.00000 0.81585
|
|
53 17F-2 0.00000 -0.20533 0.00000 0.81585 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -1.94549 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.38651 0.00000 0.00000
|
|
57 18F+1 0.00000 0.10170 0.00000 -0.10263 0.00000
|
|
58 18F-1 0.10170 0.00000 0.00000 0.00000 -0.10263
|
|
59 18F+2 -0.13070 0.00000 0.00000 0.00000 0.45424
|
|
60 18F-2 0.00000 -0.13070 0.00000 0.45424 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.98455 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 -0.49782 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.19023 0.00000 -0.36281 0.00000
|
|
65 19G-1 -0.19023 0.00000 0.00000 0.00000 -0.36281
|
|
66 19G+2 0.08355 0.00000 0.00000 0.00000 -0.67710
|
|
67 19G-2 0.00000 0.08355 0.00000 -0.67710 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.40974 0.00000 0.00000
|
|
70 19G+4 -0.21305 0.00000 0.00000 0.00000 0.61068
|
|
71 19G-4 0.00000 0.21305 0.00000 -0.61068 0.00000
|
|
72 20G 0 0.00000 0.00000 1.34094 0.00000 0.00000
|
|
73 20G+1 0.00000 0.61359 0.00000 0.90037 0.00000
|
|
74 20G-1 0.61359 0.00000 0.00000 0.00000 0.90037
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331 13F-1 -0.00561 -0.03253 -0.06778 -0.04047 0.04851
|
|
332 13F+2 0.08717 -0.03422 -0.05115 0.09496 -0.11977
|
|
333 13F-2 -0.03422 0.04766 -0.08860 -0.01012 0.09496
|
|
334 13F+3 0.11449 -0.06610 0.00000 0.04243 -0.07349
|
|
335 13F-3 0.00546 0.00946 0.07126 -0.06428 -0.03711
|
|
336 14F 0 0.03831 0.06636 -0.01394 -0.21942 -0.12668
|
|
337 14F+1 -0.10707 -0.16140 -0.06688 -0.29352 -0.22776
|
|
338 14F-1 -0.03777 -0.10707 -0.03862 -0.22776 -0.03053
|
|
339 14F+2 0.27854 -0.19795 -0.05336 -0.04340 0.14990
|
|
340 14F-2 -0.19795 0.04996 -0.09242 0.09978 -0.04340
|
|
341 14F+3 0.39431 -0.22765 0.00000 -0.22126 0.38323
|
|
342 14F-3 0.10841 0.18777 -0.21681 0.01502 0.00867
|
|
343 15G 0 0.04885 0.08461 0.07320 0.04731 0.02731
|
|
344 15G+1 -0.02583 0.02831 0.03549 -0.05672 -0.04494
|
|
345 15G-1 0.05814 -0.02583 0.02049 -0.04494 -0.00482
|
|
346 15G+2 -0.01569 -0.03068 -0.04597 0.00744 -0.04793
|
|
347 15G-2 -0.03068 -0.05112 -0.07962 -0.03934 0.00744
|
|
348 15G+3 0.09401 -0.05428 0.00000 0.04457 -0.07719
|
|
349 15G-3 -0.00093 -0.00162 -0.05495 -0.01080 -0.00623
|
|
350 15G+4 0.11906 -0.07411 -0.01268 0.03165 0.01590
|
|
351 15G-4 0.07411 -0.03349 0.02196 -0.05245 -0.03165
|
|
246 247 248 249 250
|
|
(A2)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 10.43437 10.43905 10.43905 10.54601 10.56892
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01421 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.12662 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.59377 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 1.48304 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -1.43710 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 -0.92774 0.00000
|
|
7 7PX 0.00000 0.00000 0.16472 0.00000 0.00000
|
|
8 7PY 0.00000 0.16472 0.00000 0.00000 0.54275
|
|
9 7PZ 0.00000 0.00000 0.00000 0.63579 0.00000
|
|
10 8PX 0.00000 0.00000 -0.27623 0.00000 0.00000
|
|
11 8PY 0.00000 -0.27623 0.00000 0.00000 -1.08917
|
|
12 8PZ 0.00000 0.00000 0.00000 -2.50617 0.00000
|
|
13 9PX 0.00000 0.00000 -0.72708 0.00000 0.00000
|
|
14 9PY 0.00000 -0.72708 0.00000 0.00000 -5.68622
|
|
15 9PZ 0.00000 0.00000 0.00000 8.07850 0.00000
|
|
16 10PX 0.00000 0.00000 -0.51789 0.00000 0.00000
|
|
17 10PY 0.00000 -0.51789 0.00000 0.00000 -2.18449
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.62326 0.00000
|
|
19 11PX 0.00000 0.00000 -0.23864 0.00000 0.00000
|
|
20 11PY 0.00000 -0.23864 0.00000 0.00000 0.07501
|
|
21 11PZ 0.00000 0.00000 0.00000 0.07572 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.25089 0.00000
|
|
23 12D+1 0.00000 0.00000 0.12673 0.00000 0.00000
|
|
24 12D-1 0.00000 0.12673 0.00000 0.00000 -0.00037
|
|
25 12D+2 0.00000 -0.01536 0.00000 0.00000 0.13600
|
|
26 12D-2 0.00000 0.00000 -0.01536 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.00968 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.13946 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.13946 0.00000 0.00000 0.23652
|
|
30 13D+2 0.00000 0.05637 0.00000 0.00000 0.25613
|
|
31 13D-2 0.00000 0.00000 0.05637 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -1.93636 0.00000
|
|
33 14D+1 0.00000 0.00000 2.82988 0.00000 0.00000
|
|
34 14D-1 0.00000 2.82988 0.00000 0.00000 1.52316
|
|
35 14D+2 0.00000 -0.42836 0.00000 0.00000 4.68629
|
|
36 14D-2 0.00000 0.00000 -0.42836 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 -0.96478 0.00000
|
|
38 15D+1 0.00000 0.00000 0.36363 0.00000 0.00000
|
|
39 15D-1 0.00000 0.36363 0.00000 0.00000 0.15825
|
|
40 15D+2 0.00000 0.31423 0.00000 0.00000 1.34278
|
|
41 15D-2 0.00000 0.00000 0.31423 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.25357 0.00000
|
|
43 16F+1 0.00000 0.00000 0.75208 0.00000 0.00000
|
|
44 16F-1 0.00000 0.75208 0.00000 0.00000 -0.45860
|
|
45 16F+2 0.00000 0.38239 0.00000 0.00000 0.71041
|
|
46 16F-2 0.00000 0.00000 0.38239 0.00000 0.00000
|
|
47 16F+3 0.74038 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.21782 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.27140 0.00000
|
|
50 17F+1 0.00000 0.00000 -1.38654 0.00000 0.00000
|
|
51 17F-1 0.00000 -1.38654 0.00000 0.00000 0.59644
|
|
52 17F+2 0.00000 -1.10052 0.00000 0.00000 -1.62233
|
|
53 17F-2 0.00000 0.00000 -1.10052 0.00000 0.00000
|
|
54 17F+3 -1.63129 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.81589 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 -1.24206 0.00000
|
|
57 18F+1 0.00000 0.00000 -0.93984 0.00000 0.00000
|
|
58 18F-1 0.00000 -0.93984 0.00000 0.00000 0.15040
|
|
59 18F+2 0.00000 -0.73485 0.00000 0.00000 -0.54023
|
|
60 18F-2 0.00000 0.00000 -0.73485 0.00000 0.00000
|
|
61 18F+3 -1.92008 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 -0.02181 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.66313 0.00000
|
|
64 19G+1 0.00000 0.00000 0.05773 0.00000 0.00000
|
|
65 19G-1 0.00000 0.05773 0.00000 0.00000 -0.49336
|
|
66 19G+2 0.00000 -0.56106 0.00000 0.00000 -0.27211
|
|
67 19G-2 0.00000 0.00000 -0.56106 0.00000 0.00000
|
|
68 19G+3 -0.93569 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.30378 0.00000
|
|
70 19G+4 0.00000 -0.59785 0.00000 0.00000 0.02195
|
|
71 19G-4 0.00000 0.00000 0.59785 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.97672 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.49171 0.00000 0.00000
|
|
74 20G-1 0.00000 -0.49171 0.00000 0.00000 0.66325
|
|
75 20G+2 0.00000 1.34301 0.00000 0.00000 0.50500
|
|
76 20G-2 0.00000 0.00000 1.34301 0.00000 0.00000
|
|
77 20G+3 2.11233 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 -1.16249 0.00000
|
|
79 20G+4 0.00000 0.71104 0.00000 0.00000 0.19821
|
|
80 20G-4 0.00000 0.00000 -0.71104 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.17477 0.00000
|
|
82 21H+1 0.00000 0.00000 0.36860 0.00000 0.00000
|
|
83 21H-1 0.00000 0.36860 0.00000 0.00000 0.11023
|
|
84 21H+2 0.00000 0.12713 0.00000 0.00000 -0.11269
|
|
85 21H-2 0.00000 0.00000 0.12713 0.00000 0.00000
|
|
86 21H+3 -0.50294 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.73159 0.00000
|
|
88 21H+4 0.00000 0.14140 0.00000 0.00000 -0.35865
|
|
89 21H-4 0.00000 0.00000 -0.14140 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 -0.22176 0.00000 0.00000
|
|
91 21H-5 0.00000 0.22176 0.00000 0.00000 0.02516
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.01313 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 -0.01659 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.20884 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.46961 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 -0.15151 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 0.71103 0.00000
|
|
98 7S 0.00000 0.00000 0.00000 -0.06113 0.00000
|
|
99 8PX 0.00000 0.00000 0.00323 0.00000 0.00000
|
|
100 8PY 0.00000 0.00323 0.00000 0.00000 -0.00511
|
|
101 8PZ 0.00000 0.00000 0.00000 0.01126 0.00000
|
|
102 9PX 0.00000 0.00000 -0.00820 0.00000 0.00000
|
|
103 9PY 0.00000 -0.00820 0.00000 0.00000 0.01386
|
|
104 9PZ 0.00000 0.00000 0.00000 -0.03635 0.00000
|
|
105 10PX 0.00000 0.00000 -0.06830 0.00000 0.00000
|
|
106 10PY 0.00000 -0.06830 0.00000 0.00000 0.11458
|
|
107 10PZ 0.00000 0.00000 0.00000 -0.29857 0.00000
|
|
108 11PX 0.00000 0.00000 0.10316 0.00000 0.00000
|
|
109 11PY 0.00000 0.10316 0.00000 0.00000 -0.14510
|
|
110 11PZ 0.00000 0.00000 0.00000 0.14312 0.00000
|
|
111 12PX 0.00000 0.00000 0.17209 0.00000 0.00000
|
|
112 12PY 0.00000 0.17209 0.00000 0.00000 -0.13182
|
|
113 12PZ 0.00000 0.00000 0.00000 0.05675 0.00000
|
|
114 13PX 0.00000 0.00000 0.08898 0.00000 0.00000
|
|
115 13PY 0.00000 0.08898 0.00000 0.00000 -0.11621
|
|
116 13PZ 0.00000 0.00000 0.00000 0.09272 0.00000
|
|
117 14D 0 0.00000 0.00000 0.00000 -0.62109 0.00000
|
|
118 14D+1 0.00000 0.00000 -0.32709 0.00000 0.00000
|
|
119 14D-1 0.00000 -0.32709 0.00000 0.00000 0.46634
|
|
120 14D+2 0.00000 -0.10751 0.00000 0.00000 -0.21497
|
|
121 14D-2 0.00000 0.00000 -0.10751 0.00000 0.00000
|
|
122 15D 0 0.00000 0.00000 0.00000 0.19507 0.00000
|
|
123 15D+1 0.00000 0.00000 0.11734 0.00000 0.00000
|
|
124 15D-1 0.00000 0.11734 0.00000 0.00000 -0.34659
|
|
125 15D+2 0.00000 0.10660 0.00000 0.00000 0.37123
|
|
126 15D-2 0.00000 0.00000 0.10660 0.00000 0.00000
|
|
127 16D 0 0.00000 0.00000 0.00000 -0.79418 0.00000
|
|
128 16D+1 0.00000 0.00000 -0.36914 0.00000 0.00000
|
|
129 16D-1 0.00000 -0.36914 0.00000 0.00000 0.84180
|
|
130 16D+2 0.00000 -0.19642 0.00000 0.00000 -0.64589
|
|
131 16D-2 0.00000 0.00000 -0.19642 0.00000 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 0.78526 0.00000
|
|
133 17D+1 0.00000 0.00000 0.34016 0.00000 0.00000
|
|
134 17D-1 0.00000 0.34016 0.00000 0.00000 -0.75383
|
|
135 17D+2 0.00000 0.17552 0.00000 0.00000 0.54063
|
|
136 17D-2 0.00000 0.00000 0.17552 0.00000 0.00000
|
|
137 18F 0 0.00000 0.00000 0.00000 0.30611 0.00000
|
|
138 18F+1 0.00000 0.00000 0.11618 0.00000 0.00000
|
|
139 18F-1 0.00000 0.11618 0.00000 0.00000 -0.17431
|
|
140 18F+2 0.00000 0.06434 0.00000 0.00000 0.08729
|
|
141 18F-2 0.00000 0.00000 0.06434 0.00000 0.00000
|
|
142 18F+3 0.06054 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 -0.03344 0.00000
|
|
144 19F 0 0.00000 0.00000 0.00000 0.31644 0.00000
|
|
145 19F+1 0.00000 0.00000 0.14384 0.00000 0.00000
|
|
146 19F-1 0.00000 0.14384 0.00000 0.00000 -0.21787
|
|
147 19F+2 0.00000 0.10311 0.00000 0.00000 0.03599
|
|
148 19F-2 0.00000 0.00000 0.10311 0.00000 0.00000
|
|
149 19F+3 -0.08616 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 0.07042 0.00000
|
|
151 20F 0 0.00000 0.00000 0.00000 -0.02241 0.00000
|
|
152 20F+1 0.00000 0.00000 -0.04626 0.00000 0.00000
|
|
153 20F-1 0.00000 -0.04626 0.00000 0.00000 0.03585
|
|
154 20F+2 0.00000 -0.04894 0.00000 0.00000 -0.01635
|
|
155 20F-2 0.00000 0.00000 -0.04894 0.00000 0.00000
|
|
156 20F+3 0.04693 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 -0.03819 0.00000
|
|
158 21G 0 0.00000 0.00000 0.00000 -0.18635 0.00000
|
|
159 21G+1 0.00000 0.00000 -0.10622 0.00000 0.00000
|
|
160 21G-1 0.00000 -0.10622 0.00000 0.00000 0.16019
|
|
161 21G+2 0.00000 -0.14379 0.00000 0.00000 -0.09267
|
|
162 21G-2 0.00000 0.00000 -0.14379 0.00000 0.00000
|
|
163 21G+3 0.03415 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 -0.04749 0.00000
|
|
165 21G+4 0.00000 -0.00851 0.00000 0.00000 -0.00533
|
|
166 21G-4 0.00000 0.00000 0.00851 0.00000 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 -0.15861 0.00000
|
|
168 22G+1 0.00000 0.00000 -0.01677 0.00000 0.00000
|
|
169 22G-1 0.00000 -0.01677 0.00000 0.00000 0.07946
|
|
170 22G+2 0.00000 -0.00595 0.00000 0.00000 0.01653
|
|
171 22G-2 0.00000 0.00000 -0.00595 0.00000 0.00000
|
|
172 22G+3 0.00293 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.01110 0.00000
|
|
174 22G+4 0.00000 0.00451 0.00000 0.00000 0.00422
|
|
175 22G-4 0.00000 0.00000 -0.00451 0.00000 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 0.15280 0.00000
|
|
177 23H+1 0.00000 0.00000 0.07644 0.00000 0.00000
|
|
178 23H-1 0.00000 0.07644 0.00000 0.00000 -0.10313
|
|
179 23H+2 0.00000 0.13701 0.00000 0.00000 0.02729
|
|
180 23H-2 0.00000 0.00000 0.13701 0.00000 0.00000
|
|
181 23H+3 -0.08232 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.05323 0.00000
|
|
183 23H+4 0.00000 0.01647 0.00000 0.00000 0.00236
|
|
184 23H-4 0.00000 0.00000 -0.01647 0.00000 0.00000
|
|
185 23H+5 0.00000 0.00000 -0.00129 0.00000 0.00000
|
|
186 23H-5 0.00000 0.00129 0.00000 0.00000 -0.00190
|
|
187 3 H 1S 0.00000 0.09992 0.00000 -0.01597 0.06228
|
|
188 2S 0.00000 -0.26707 0.00000 0.24241 -1.27089
|
|
189 3S 0.00000 1.73078 0.00000 0.74614 7.98151
|
|
190 4S 0.00000 0.36335 0.00000 -0.05557 3.68842
|
|
191 5S 0.00000 0.22013 0.00000 0.09873 -0.11713
|
|
192 6PX 0.01208 0.00000 -0.00057 0.00000 0.00000
|
|
193 6PY 0.00000 0.05574 0.00000 -0.00313 -0.02980
|
|
194 6PZ 0.00000 0.01331 0.00000 0.01705 0.01056
|
|
195 7PX 0.02474 0.00000 -0.00874 0.00000 0.00000
|
|
196 7PY 0.00000 -0.21721 0.00000 0.05585 0.48785
|
|
197 7PZ 0.00000 0.05420 0.00000 -0.01123 -0.27815
|
|
198 8PX -1.92787 0.00000 -0.03410 0.00000 0.00000
|
|
199 8PY 0.00000 -1.34983 0.00000 -0.92065 -4.36684
|
|
200 8PZ 0.00000 -2.19885 0.00000 -1.99923 1.34896
|
|
201 9PX -0.57845 0.00000 -0.01031 0.00000 0.00000
|
|
202 9PY 0.00000 -0.37421 0.00000 -0.19942 -2.10639
|
|
203 9PZ 0.00000 -0.65245 0.00000 -0.54456 0.95928
|
|
204 10D 0 0.00000 0.02068 0.00000 0.04709 0.03466
|
|
205 10D+1 -0.01871 0.00000 -0.01713 0.00000 0.00000
|
|
206 10D-1 0.00000 0.09347 0.00000 -0.10410 0.01131
|
|
207 10D+2 0.00000 0.07283 0.00000 0.01952 0.00843
|
|
208 10D-2 0.05813 0.00000 0.09141 0.00000 0.00000
|
|
209 11D 0 0.00000 -0.54841 0.00000 -0.44515 -0.27888
|
|
210 11D+1 0.18376 0.00000 0.11636 0.00000 0.00000
|
|
211 11D-1 0.00000 0.36498 0.00000 0.75717 -0.22493
|
|
212 11D+2 0.00000 -0.38032 0.00000 -0.20143 -0.51538
|
|
213 11D-2 0.47152 0.00000 -0.13260 0.00000 0.00000
|
|
214 12D 0 0.00000 -0.57500 0.00000 -0.51586 -0.20632
|
|
215 12D+1 -0.14452 0.00000 0.02500 0.00000 0.00000
|
|
216 12D-1 0.00000 0.89742 0.00000 0.81564 -0.69267
|
|
217 12D+2 0.00000 -0.27477 0.00000 -0.33034 -1.14411
|
|
218 12D-2 0.67328 0.00000 -0.07431 0.00000 0.00000
|
|
219 13F 0 0.00000 0.05432 0.00000 0.01213 0.04674
|
|
220 13F+1 0.04915 0.00000 -0.01375 0.00000 0.00000
|
|
221 13F-1 0.00000 0.16785 0.00000 -0.02830 -0.05136
|
|
222 13F+2 0.00000 0.17077 0.00000 -0.03276 0.05916
|
|
223 13F-2 0.09288 0.00000 0.03597 0.00000 0.00000
|
|
224 13F+3 0.15384 0.00000 0.12811 0.00000 0.00000
|
|
225 13F-3 0.00000 0.04905 0.00000 -0.01014 0.05808
|
|
226 14F 0 0.00000 -0.02178 0.00000 0.14762 -0.10456
|
|
227 14F+1 0.13224 0.00000 -0.07043 0.00000 0.00000
|
|
228 14F-1 0.00000 0.16836 0.00000 0.35314 0.01803
|
|
229 14F+2 0.00000 0.09365 0.00000 0.28587 -0.12877
|
|
230 14F-2 -0.20485 0.00000 -0.14343 0.00000 0.00000
|
|
231 14F+3 0.08684 0.00000 -0.13098 0.00000 0.00000
|
|
232 14F-3 0.00000 0.01276 0.00000 0.12344 0.23756
|
|
233 15G 0 0.00000 0.09087 0.00000 0.03065 -0.01149
|
|
234 15G+1 0.00734 0.00000 -0.00560 0.00000 0.00000
|
|
235 15G-1 0.00000 -0.00573 0.00000 -0.00533 -0.04574
|
|
236 15G+2 0.00000 0.14364 0.00000 0.06256 0.00981
|
|
237 15G-2 -0.10082 0.00000 0.00067 0.00000 0.00000
|
|
238 15G+3 0.03993 0.00000 0.00492 0.00000 0.00000
|
|
239 15G-3 0.00000 -0.06480 0.00000 -0.02601 -0.00372
|
|
240 15G+4 0.00000 0.01870 0.00000 0.03078 0.02739
|
|
241 15G-4 -0.10865 0.00000 -0.04825 0.00000 0.00000
|
|
242 4 H 1S 0.00000 -0.04996 0.08653 -0.01597 -0.03114
|
|
243 2S 0.00000 0.13354 -0.23129 0.24241 0.63544
|
|
244 3S 0.00000 -0.86539 1.49890 0.74614 -3.99076
|
|
245 4S 0.00000 -0.18168 0.31467 -0.05556 -1.84421
|
|
246 5S 0.00000 -0.11006 0.19063 0.09873 0.05856
|
|
247 6PX -0.00604 -0.02438 0.04166 -0.00271 0.01947
|
|
248 6PY -0.01046 0.01351 -0.02438 0.00157 0.00393
|
|
249 6PZ 0.00000 -0.00665 0.01152 0.01705 -0.00528
|
|
250 7PX -0.01237 0.09027 -0.16509 0.04837 -0.17114
|
|
251 7PY -0.02142 -0.06086 0.09027 -0.02792 0.19142
|
|
252 7PZ 0.00000 -0.02710 0.04694 -0.01123 0.13907
|
|
253 8PX 0.96393 0.56973 -1.02090 -0.79731 1.33262
|
|
254 8PY 1.66958 -0.36304 0.56973 0.46033 -2.05868
|
|
255 8PZ 0.00000 1.09942 -1.90426 -1.99923 -0.67448
|
|
256 9PX 0.28922 0.15758 -0.28324 -0.17271 0.52969
|
|
257 9PY 0.50095 -0.10129 0.15758 0.09971 -1.18894
|
|
258 9PZ 0.00000 0.32623 -0.56504 -0.54456 -0.47964
|
|
259 10D 0 0.00000 -0.01034 0.01791 0.04709 -0.01733
|
|
260 10D+1 0.00935 -0.04789 0.06582 -0.09015 0.00130
|
|
261 10D-1 0.01620 0.01052 -0.04789 0.05205 0.01356
|
|
262 10D+2 -0.05034 0.08676 0.00804 -0.00976 -0.00059
|
|
263 10D-2 -0.02907 0.00804 0.07747 0.01691 -0.00521
|
|
264 11D 0 0.00000 0.27421 -0.47494 -0.44515 0.13944
|
|
265 11D+1 -0.09188 -0.10766 0.30282 0.65573 0.12335
|
|
266 11D-1 -0.15914 0.17851 -0.10766 -0.37859 -0.01129
|
|
267 11D+2 -0.40835 -0.19453 0.10727 0.10072 0.13136
|
|
268 11D-2 -0.23576 0.10727 -0.31839 -0.17444 0.37340
|
|
269 12D 0 0.00000 0.28750 -0.49796 -0.51586 0.10316
|
|
270 12D+1 0.07226 -0.37777 0.67931 0.70637 0.28113
|
|
271 12D-1 0.12515 0.24311 -0.37777 -0.40782 -0.20573
|
|
272 12D+2 -0.58308 -0.12442 0.08680 0.16517 0.33739
|
|
273 12D-2 -0.33664 0.08680 -0.22465 -0.28609 0.85535
|
|
274 13F 0 0.00000 -0.02716 0.04705 0.01213 -0.02337
|
|
275 13F+1 -0.02458 -0.07863 0.12245 -0.02451 0.04011
|
|
276 13F-1 -0.04257 0.03165 -0.07863 0.01415 0.01812
|
|
277 13F+2 -0.08044 0.06967 -0.05837 0.01638 0.03918
|
|
278 13F-2 -0.04644 -0.05837 0.13707 -0.02837 -0.01153
|
|
279 13F+3 0.15384 -0.11095 -0.06406 0.00000 -0.06562
|
|
280 13F-3 0.00000 -0.02452 0.04248 -0.01014 -0.02904
|
|
281 14F 0 0.00000 0.01089 -0.01886 0.14762 0.05228
|
|
282 14F+1 -0.06612 -0.10340 0.10866 0.30583 0.05834
|
|
283 14F-1 -0.11452 -0.01073 -0.10340 -0.17657 0.11908
|
|
284 14F+2 0.17740 -0.08416 -0.10266 -0.14293 -0.12630
|
|
285 14F-2 0.10242 -0.10266 0.03438 0.24757 0.00142
|
|
286 14F+3 0.08684 0.11343 0.06549 0.00000 -0.21508
|
|
287 14F-3 0.00000 -0.00638 0.01105 0.12344 -0.11878
|
|
288 15G 0 0.00000 -0.04543 0.07870 0.03065 0.00574
|
|
289 15G+1 -0.00367 0.00005 -0.00569 -0.00461 0.02493
|
|
290 15G-1 -0.00636 -0.00563 0.00005 0.00266 -0.00256
|
|
291 15G+2 0.08731 0.03641 -0.06191 -0.03128 -0.03000
|
|
292 15G-2 0.05041 -0.06191 0.10790 0.05418 -0.02299
|
|
293 15G+3 0.03993 -0.00426 -0.00246 0.00000 -0.02369
|
|
294 15G-3 0.00000 0.03240 -0.05612 -0.02601 0.00186
|
|
295 15G+4 -0.09409 0.04086 0.01279 -0.01539 0.07209
|
|
296 15G-4 0.05432 -0.01279 -0.02609 -0.02666 -0.02581
|
|
297 5 H 1S 0.00000 -0.04996 -0.08653 -0.01597 -0.03114
|
|
298 2S 0.00000 0.13354 0.23129 0.24241 0.63544
|
|
299 3S 0.00000 -0.86539 -1.49890 0.74614 -3.99076
|
|
300 4S 0.00000 -0.18168 -0.31467 -0.05556 -1.84421
|
|
301 5S 0.00000 -0.11006 -0.19063 0.09873 0.05856
|
|
302 6PX -0.00604 0.02438 0.04166 0.00271 -0.01947
|
|
303 6PY 0.01046 0.01351 0.02438 0.00157 0.00393
|
|
304 6PZ 0.00000 -0.00665 -0.01152 0.01705 -0.00528
|
|
305 7PX -0.01237 -0.09027 -0.16509 -0.04837 0.17114
|
|
306 7PY 0.02142 -0.06086 -0.09027 -0.02792 0.19142
|
|
307 7PZ 0.00000 -0.02710 -0.04694 -0.01123 0.13907
|
|
308 8PX 0.96393 -0.56973 -1.02090 0.79731 -1.33262
|
|
309 8PY -1.66958 -0.36304 -0.56973 0.46033 -2.05868
|
|
310 8PZ 0.00000 1.09942 1.90426 -1.99923 -0.67448
|
|
311 9PX 0.28922 -0.15758 -0.28324 0.17271 -0.52969
|
|
312 9PY -0.50095 -0.10129 -0.15758 0.09971 -1.18894
|
|
313 9PZ 0.00000 0.32623 0.56504 -0.54456 -0.47964
|
|
314 10D 0 0.00000 -0.01034 -0.01791 0.04709 -0.01733
|
|
315 10D+1 0.00935 0.04789 0.06582 0.09015 -0.00130
|
|
316 10D-1 -0.01620 0.01052 0.04789 0.05205 0.01356
|
|
317 10D+2 0.05034 0.08676 -0.00804 -0.00976 -0.00059
|
|
318 10D-2 -0.02907 -0.00804 0.07747 -0.01691 0.00521
|
|
319 11D 0 0.00000 0.27421 0.47494 -0.44515 0.13944
|
|
320 11D+1 -0.09188 0.10766 0.30282 -0.65573 -0.12335
|
|
321 11D-1 0.15914 0.17851 0.10766 -0.37859 -0.01129
|
|
322 11D+2 0.40835 -0.19453 -0.10727 0.10072 0.13136
|
|
323 11D-2 -0.23576 -0.10727 -0.31839 0.17444 -0.37340
|
|
324 12D 0 0.00000 0.28750 0.49796 -0.51586 0.10316
|
|
325 12D+1 0.07226 0.37777 0.67931 -0.70637 -0.28113
|
|
326 12D-1 -0.12515 0.24311 0.37777 -0.40782 -0.20573
|
|
327 12D+2 0.58308 -0.12442 -0.08680 0.16517 0.33739
|
|
328 12D-2 -0.33664 -0.08680 -0.22465 0.28609 -0.85535
|
|
329 13F 0 0.00000 -0.02716 -0.04705 0.01213 -0.02337
|
|
330 13F+1 -0.02458 0.07863 0.12245 0.02451 -0.04011
|
|
331 13F-1 0.04257 0.03165 0.07863 0.01415 0.01812
|
|
332 13F+2 0.08044 0.06967 0.05837 0.01638 0.03918
|
|
333 13F-2 -0.04644 0.05837 0.13707 0.02837 0.01153
|
|
334 13F+3 0.15384 0.11095 -0.06406 0.00000 0.06562
|
|
335 13F-3 0.00000 -0.02452 -0.04248 -0.01014 -0.02904
|
|
336 14F 0 0.00000 0.01089 0.01886 0.14762 0.05228
|
|
337 14F+1 -0.06612 0.10340 0.10866 -0.30583 -0.05834
|
|
338 14F-1 0.11452 -0.01073 0.10340 -0.17657 0.11908
|
|
339 14F+2 -0.17740 -0.08416 0.10266 -0.14293 -0.12630
|
|
340 14F-2 0.10242 0.10266 0.03438 -0.24757 -0.00142
|
|
341 14F+3 0.08684 -0.11343 0.06549 0.00000 0.21508
|
|
342 14F-3 0.00000 -0.00638 -0.01105 0.12344 -0.11878
|
|
343 15G 0 0.00000 -0.04543 -0.07870 0.03065 0.00574
|
|
344 15G+1 -0.00367 -0.00005 -0.00569 0.00461 -0.02493
|
|
345 15G-1 0.00636 -0.00563 -0.00005 0.00266 -0.00256
|
|
346 15G+2 -0.08731 0.03641 0.06191 -0.03128 -0.03000
|
|
347 15G-2 0.05041 0.06191 0.10790 -0.05418 0.02299
|
|
348 15G+3 0.03993 0.00426 -0.00246 0.00000 0.02369
|
|
349 15G-3 0.00000 0.03240 0.05612 -0.02601 0.00186
|
|
350 15G+4 0.09409 0.04086 -0.01279 -0.01539 0.07209
|
|
351 15G-4 0.05432 0.01279 -0.02609 0.02666 0.02581
|
|
251 252 253 254 255
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 10.56892 10.72401 10.72401 10.80030 10.80030
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.54275 0.00000 0.08097 0.00000 0.13124
|
|
8 7PY 0.00000 0.08097 0.00000 0.13124 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -1.08917 0.00000 -0.01728 0.00000 -0.84806
|
|
11 8PY 0.00000 -0.01728 0.00000 -0.84806 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX -5.68622 0.00000 -0.86221 0.00000 1.75328
|
|
14 9PY 0.00000 -0.86221 0.00000 1.75328 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX -2.18449 0.00000 0.98415 0.00000 0.20560
|
|
17 10PY 0.00000 0.98415 0.00000 0.20560 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.07501 0.00000 -0.24324 0.00000 0.26657
|
|
20 11PY 0.00000 -0.24324 0.00000 0.26657 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 -0.00037 0.00000 0.08773 0.00000 -0.11359
|
|
24 12D-1 0.00000 0.08773 0.00000 -0.11359 0.00000
|
|
25 12D+2 0.00000 -0.01987 0.00000 0.11769 0.00000
|
|
26 12D-2 0.13600 0.00000 -0.01987 0.00000 0.11769
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.23652 0.00000 -0.08725 0.00000 0.16458
|
|
29 13D-1 0.00000 -0.08725 0.00000 0.16458 0.00000
|
|
30 13D+2 0.00000 0.06072 0.00000 0.01634 0.00000
|
|
31 13D-2 0.25613 0.00000 0.06072 0.00000 0.01634
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 1.52316 0.00000 1.13149 0.00000 -1.12875
|
|
34 14D-1 0.00000 1.13149 0.00000 -1.12875 0.00000
|
|
35 14D+2 0.00000 -1.53849 0.00000 3.24282 0.00000
|
|
36 14D-2 4.68629 0.00000 -1.53849 0.00000 3.24282
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.15825 0.00000 0.19075 0.00000 -1.13122
|
|
39 15D-1 0.00000 0.19075 0.00000 -1.13122 0.00000
|
|
40 15D+2 0.00000 -0.55244 0.00000 0.10941 0.00000
|
|
41 15D-2 1.34278 0.00000 -0.55244 0.00000 0.10941
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 -0.45860 0.00000 0.22744 0.00000 -0.32888
|
|
44 16F-1 0.00000 0.22744 0.00000 -0.32888 0.00000
|
|
45 16F+2 0.00000 -0.07769 0.00000 0.56900 0.00000
|
|
46 16F-2 0.71041 0.00000 -0.07769 0.00000 0.56900
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.59644 0.00000 -0.57608 0.00000 0.40423
|
|
51 17F-1 0.00000 -0.57608 0.00000 0.40423 0.00000
|
|
52 17F+2 0.00000 0.05107 0.00000 -1.25855 0.00000
|
|
53 17F-2 -1.62233 0.00000 0.05107 0.00000 -1.25855
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.15040 0.00000 0.27180 0.00000 -0.83290
|
|
58 18F-1 0.00000 0.27180 0.00000 -0.83290 0.00000
|
|
59 18F+2 0.00000 0.50280 0.00000 -0.51048 0.00000
|
|
60 18F-2 -0.54023 0.00000 0.50280 0.00000 -0.51048
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 -0.49336 0.00000 -0.62793 0.00000 0.56546
|
|
65 19G-1 0.00000 -0.62793 0.00000 0.56546 0.00000
|
|
66 19G+2 0.00000 -0.01820 0.00000 -0.52829 0.00000
|
|
67 19G-2 -0.27211 0.00000 -0.01820 0.00000 -0.52829
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 -0.07898 0.00000 0.32682 0.00000
|
|
71 19G-4 -0.02195 0.00000 0.07898 0.00000 -0.32682
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.66325 0.00000 0.59037 0.00000 -0.12222
|
|
74 20G-1 0.00000 0.59037 0.00000 -0.12222 0.00000
|
|
75 20G+2 0.00000 0.44663 0.00000 0.71638 0.00000
|
|
76 20G-2 0.50500 0.00000 0.44663 0.00000 0.71638
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 -0.45688 0.00000 0.72654 0.00000
|
|
80 20G-4 -0.19821 0.00000 0.45688 0.00000 -0.72654
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.11023 0.00000 0.23293 0.00000 -0.00298
|
|
83 21H-1 0.00000 0.23293 0.00000 -0.00298 0.00000
|
|
84 21H+2 0.00000 -0.12967 0.00000 0.10595 0.00000
|
|
85 21H-2 -0.11269 0.00000 -0.12967 0.00000 0.10595
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.23671 0.00000 -0.50218 0.00000
|
|
89 21H-4 0.35865 0.00000 -0.23671 0.00000 0.50218
|
|
90 21H+5 -0.02516 0.00000 -0.06927 0.00000 0.03004
|
|
91 21H-5 0.00000 0.06927 0.00000 -0.03004 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8PX -0.00511 0.00000 -0.00069 0.00000 -0.00129
|
|
100 8PY 0.00000 -0.00069 0.00000 -0.00129 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 9PX 0.01386 0.00000 0.00436 0.00000 0.00120
|
|
103 9PY 0.00000 0.00436 0.00000 0.00120 0.00000
|
|
104 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 10PX 0.11458 0.00000 0.04026 0.00000 0.00567
|
|
106 10PY 0.00000 0.04026 0.00000 0.00567 0.00000
|
|
107 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 11PX -0.14510 0.00000 0.01727 0.00000 -0.09291
|
|
109 11PY 0.00000 0.01727 0.00000 -0.09291 0.00000
|
|
110 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 12PX -0.13182 0.00000 -0.50405 0.00000 0.77435
|
|
112 12PY 0.00000 -0.50405 0.00000 0.77435 0.00000
|
|
113 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 13PX -0.11621 0.00000 -0.04951 0.00000 0.01446
|
|
115 13PY 0.00000 -0.04951 0.00000 0.01446 0.00000
|
|
116 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 14D+1 0.46634 0.00000 0.61564 0.00000 -0.67936
|
|
119 14D-1 0.00000 0.61564 0.00000 -0.67936 0.00000
|
|
120 14D+2 0.00000 0.31319 0.00000 0.25459 0.00000
|
|
121 14D-2 -0.21497 0.00000 0.31319 0.00000 0.25459
|
|
122 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 15D+1 -0.34659 0.00000 -0.16325 0.00000 0.07984
|
|
124 15D-1 0.00000 -0.16325 0.00000 0.07984 0.00000
|
|
125 15D+2 0.00000 -0.97823 0.00000 -0.65829 0.00000
|
|
126 15D-2 0.37123 0.00000 -0.97823 0.00000 -0.65829
|
|
127 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 16D+1 0.84180 0.00000 0.44623 0.00000 -0.24666
|
|
129 16D-1 0.00000 0.44623 0.00000 -0.24666 0.00000
|
|
130 16D+2 0.00000 1.56702 0.00000 0.99847 0.00000
|
|
131 16D-2 -0.64589 0.00000 1.56702 0.00000 0.99847
|
|
132 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 17D+1 -0.75383 0.00000 -0.40098 0.00000 0.21491
|
|
134 17D-1 0.00000 -0.40098 0.00000 0.21491 0.00000
|
|
135 17D+2 0.00000 -1.25537 0.00000 -0.78195 0.00000
|
|
136 17D-2 0.54063 0.00000 -1.25537 0.00000 -0.78195
|
|
137 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 18F+1 -0.17431 0.00000 -0.31578 0.00000 0.32078
|
|
139 18F-1 0.00000 -0.31578 0.00000 0.32078 0.00000
|
|
140 18F+2 0.00000 -0.01443 0.00000 -0.08778 0.00000
|
|
141 18F-2 0.08729 0.00000 -0.01443 0.00000 -0.08778
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 19F+1 -0.21787 0.00000 -0.06306 0.00000 -0.05045
|
|
146 19F-1 0.00000 -0.06306 0.00000 -0.05045 0.00000
|
|
147 19F+2 0.00000 0.15755 0.00000 0.21626 0.00000
|
|
148 19F-2 0.03599 0.00000 0.15755 0.00000 0.21626
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20F+1 0.03585 0.00000 -0.03663 0.00000 0.06445
|
|
153 20F-1 0.00000 -0.03663 0.00000 0.06445 0.00000
|
|
154 20F+2 0.00000 -0.08138 0.00000 -0.10283 0.00000
|
|
155 20F-2 -0.01635 0.00000 -0.08138 0.00000 -0.10283
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 21G+1 0.16019 0.00000 0.10846 0.00000 -0.01600
|
|
160 21G-1 0.00000 0.10846 0.00000 -0.01600 0.00000
|
|
161 21G+2 0.00000 -0.09501 0.00000 -0.10059 0.00000
|
|
162 21G-2 -0.09267 0.00000 -0.09501 0.00000 -0.10059
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 21G+4 0.00000 -0.00362 0.00000 -0.00055 0.00000
|
|
166 21G-4 0.00533 0.00000 0.00362 0.00000 0.00055
|
|
167 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 22G+1 0.07946 0.00000 0.05266 0.00000 -0.00820
|
|
169 22G-1 0.00000 0.05266 0.00000 -0.00820 0.00000
|
|
170 22G+2 0.00000 0.01560 0.00000 -0.01098 0.00000
|
|
171 22G-2 0.01653 0.00000 0.01560 0.00000 -0.01098
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 22G+4 0.00000 0.00374 0.00000 -0.00086 0.00000
|
|
175 22G-4 -0.00422 0.00000 -0.00374 0.00000 0.00086
|
|
176 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 23H+1 -0.10313 0.00000 -0.00717 0.00000 -0.09328
|
|
178 23H-1 0.00000 -0.00717 0.00000 -0.09328 0.00000
|
|
179 23H+2 0.00000 0.05609 0.00000 0.09937 0.00000
|
|
180 23H-2 0.02729 0.00000 0.05609 0.00000 0.09937
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 23H+4 0.00000 -0.00104 0.00000 0.00367 0.00000
|
|
184 23H-4 -0.00236 0.00000 0.00104 0.00000 -0.00367
|
|
185 23H+5 0.00190 0.00000 -0.00004 0.00000 0.00050
|
|
186 23H-5 0.00000 0.00004 0.00000 -0.00050 0.00000
|
|
187 3 H 1S 0.00000 0.06469 0.00000 -0.10669 0.00000
|
|
188 2S 0.00000 -0.10498 0.00000 -0.38998 0.00000
|
|
189 3S 0.00000 -0.42816 0.00000 1.09719 0.00000
|
|
190 4S 0.00000 -0.74348 0.00000 0.29892 0.00000
|
|
191 5S 0.00000 0.34438 0.00000 -0.22028 0.00000
|
|
192 6PX 0.01517 0.00000 -0.00693 0.00000 0.01071
|
|
193 6PY 0.00000 0.04653 0.00000 -0.07897 0.00000
|
|
194 6PZ 0.00000 -0.00703 0.00000 0.02189 0.00000
|
|
195 7PX 0.09261 0.00000 -0.03106 0.00000 0.15679
|
|
196 7PY 0.00000 -0.19917 0.00000 0.49834 0.00000
|
|
197 7PZ 0.00000 -0.03597 0.00000 -0.24697 0.00000
|
|
198 8PX -1.28929 0.00000 1.05212 0.00000 -2.29516
|
|
199 8PY 0.00000 0.01305 0.00000 -1.21239 0.00000
|
|
200 8PZ 0.00000 -0.48270 0.00000 0.11058 0.00000
|
|
201 9PX -0.88312 0.00000 0.50203 0.00000 -0.93677
|
|
202 9PY 0.00000 0.12981 0.00000 -0.42610 0.00000
|
|
203 9PZ 0.00000 -0.02408 0.00000 0.49970 0.00000
|
|
204 10D 0 0.00000 0.09069 0.00000 -0.07342 0.00000
|
|
205 10D+1 0.01432 0.00000 0.00186 0.00000 0.03388
|
|
206 10D-1 0.00000 0.03098 0.00000 -0.02926 0.00000
|
|
207 10D+2 0.00000 0.09024 0.00000 -0.15123 0.00000
|
|
208 10D-2 -0.00360 0.00000 0.07602 0.00000 -0.10740
|
|
209 11D 0 0.00000 -0.15003 0.00000 -0.04691 0.00000
|
|
210 11D+1 0.05992 0.00000 0.15389 0.00000 -0.13470
|
|
211 11D-1 0.00000 0.23804 0.00000 0.04138 0.00000
|
|
212 11D+2 0.00000 -0.32933 0.00000 0.19042 0.00000
|
|
213 11D-2 0.34695 0.00000 -0.36803 0.00000 0.83419
|
|
214 12D 0 0.00000 0.13008 0.00000 -0.03319 0.00000
|
|
215 12D+1 -0.04342 0.00000 0.12556 0.00000 -0.09748
|
|
216 12D-1 0.00000 0.23953 0.00000 -0.39704 0.00000
|
|
217 12D+2 0.00000 -0.04153 0.00000 -0.49493 0.00000
|
|
218 12D-2 0.83122 0.00000 -0.54373 0.00000 1.31892
|
|
219 13F 0 0.00000 0.05450 0.00000 0.03039 0.00000
|
|
220 13F+1 0.04127 0.00000 0.02062 0.00000 -0.03161
|
|
221 13F-1 0.00000 -0.04647 0.00000 0.04806 0.00000
|
|
222 13F+2 0.00000 0.04729 0.00000 0.02201 0.00000
|
|
223 13F-2 0.03252 0.00000 0.01860 0.00000 -0.07935
|
|
224 13F+3 0.07577 0.00000 0.04332 0.00000 -0.04381
|
|
225 13F-3 0.00000 0.00402 0.00000 0.08972 0.00000
|
|
226 14F 0 0.00000 0.16483 0.00000 -0.11453 0.00000
|
|
227 14F+1 0.15276 0.00000 -0.03704 0.00000 0.16464
|
|
228 14F-1 0.00000 0.01324 0.00000 -0.06335 0.00000
|
|
229 14F+2 0.00000 0.10019 0.00000 -0.11895 0.00000
|
|
230 14F-2 -0.12548 0.00000 -0.10436 0.00000 0.05705
|
|
231 14F+3 0.24835 0.00000 -0.22362 0.00000 0.62770
|
|
232 14F-3 0.00000 0.16028 0.00000 -0.04860 0.00000
|
|
233 15G 0 0.00000 -0.00409 0.00000 -0.00494 0.00000
|
|
234 15G+1 0.01183 0.00000 0.02919 0.00000 -0.01338
|
|
235 15G-1 0.00000 -0.02907 0.00000 -0.01816 0.00000
|
|
236 15G+2 0.00000 0.02600 0.00000 0.04086 0.00000
|
|
237 15G-2 -0.04328 0.00000 -0.00712 0.00000 -0.03983
|
|
238 15G+3 0.02735 0.00000 -0.01456 0.00000 -0.00410
|
|
239 15G-3 0.00000 -0.02765 0.00000 0.00783 0.00000
|
|
240 15G+4 0.00000 0.05571 0.00000 -0.02510 0.00000
|
|
241 15G-4 -0.08699 0.00000 0.01874 0.00000 -0.08271
|
|
242 4 H 1S 0.05393 -0.03234 0.05602 0.05334 -0.09240
|
|
243 2S -1.10062 0.05249 -0.09091 0.19499 -0.33773
|
|
244 3S 6.91219 0.21408 -0.37080 -0.54859 0.95019
|
|
245 4S 3.19427 0.37174 -0.64387 -0.14946 0.25887
|
|
246 5S -0.10143 -0.17219 0.29824 0.11014 -0.19077
|
|
247 6PX -0.01856 -0.02315 0.03316 0.03883 -0.05655
|
|
248 6PY 0.01947 0.00643 -0.02315 -0.01171 0.03883
|
|
249 6PZ 0.00915 0.00352 -0.00609 -0.01094 0.01896
|
|
250 7PX 0.38904 0.07279 -0.15714 -0.14790 0.41295
|
|
251 7PY -0.17114 -0.07309 0.07279 0.24218 -0.14790
|
|
252 7PZ -0.24088 0.01798 -0.03115 0.12349 -0.21388
|
|
253 8PX -3.59745 0.44993 0.27282 -0.46886 -1.48308
|
|
254 8PY 1.33262 0.79235 0.44993 -2.02447 -0.46886
|
|
255 8PZ 1.16823 0.24135 -0.41803 -0.05529 0.09577
|
|
256 9PX -1.80057 0.16117 0.22287 -0.22113 -0.55377
|
|
257 9PY 0.52969 0.40897 0.16117 -0.80910 -0.22113
|
|
258 9PZ 0.83076 0.01204 -0.02085 -0.24985 0.43275
|
|
259 10D 0 0.03002 -0.04534 0.07854 0.03671 -0.06358
|
|
260 10D+1 0.01206 -0.01261 0.02370 0.02734 -0.01347
|
|
261 10D-1 0.00130 0.00914 -0.01261 0.01810 0.02734
|
|
262 10D+2 -0.00521 0.07958 -0.00615 -0.11836 0.01898
|
|
263 10D-2 0.00542 -0.00615 0.08668 0.01898 -0.14027
|
|
264 11D 0 -0.24151 0.07501 -0.12993 0.02346 -0.04063
|
|
265 11D+1 -0.15372 -0.03644 0.21701 -0.07624 -0.00264
|
|
266 11D-1 0.12335 0.17493 -0.03644 -0.09068 -0.07624
|
|
267 11D+2 0.37340 -0.35836 -0.01676 0.67325 0.27876
|
|
268 11D-2 -0.29980 -0.01676 -0.33901 0.27876 0.35136
|
|
269 12D 0 -0.17868 -0.06504 0.11265 0.01659 -0.02874
|
|
270 12D+1 -0.53036 -0.04935 0.21104 0.12971 -0.32215
|
|
271 12D-1 0.28113 0.15405 -0.04935 -0.17237 0.12971
|
|
272 12D+2 0.85535 -0.41818 -0.21746 0.86546 0.78542
|
|
273 12D-2 -0.65028 -0.21746 -0.16708 0.78542 -0.04147
|
|
274 13F 0 0.04048 -0.02725 0.04720 -0.01519 0.02631
|
|
275 13F+1 -0.02820 0.02905 -0.02970 -0.03450 0.02815
|
|
276 13F-1 0.04011 0.00385 0.02905 -0.01169 -0.03450
|
|
277 13F+2 -0.01153 0.02577 -0.01242 -0.05401 -0.04389
|
|
278 13F-2 0.05250 -0.01242 0.04011 -0.04389 -0.00333
|
|
279 13F+3 -0.03788 -0.03752 -0.02166 0.03794 0.02191
|
|
280 13F-3 0.05030 -0.00201 0.00348 -0.04486 0.07770
|
|
281 14F 0 -0.09055 -0.08242 0.14275 0.05727 -0.09919
|
|
282 14F+1 0.05171 -0.02177 0.00067 0.09873 -0.00635
|
|
283 14F-1 0.05834 -0.02447 -0.02177 0.10765 0.09873
|
|
284 14F+2 0.00142 -0.05322 -0.08857 0.01305 0.07621
|
|
285 14F-2 -0.12795 -0.08857 0.04905 0.07621 -0.07495
|
|
286 14F+3 -0.12418 0.19366 0.11181 -0.54360 -0.31385
|
|
287 14F-3 0.20573 -0.08014 0.13881 0.02430 -0.04209
|
|
288 15G 0 -0.00995 0.00204 -0.00354 0.00247 -0.00428
|
|
289 15G+1 -0.03135 0.02523 -0.01451 0.00207 -0.01696
|
|
290 15G-1 0.02493 0.01462 0.02523 -0.01458 0.00207
|
|
291 15G+2 -0.02299 0.00116 -0.01434 -0.01966 -0.03494
|
|
292 15G-2 -0.00346 -0.01434 0.01772 -0.03494 0.02069
|
|
293 15G+3 -0.01368 0.01261 0.00728 0.00355 0.00205
|
|
294 15G-3 -0.00322 0.01382 -0.02394 -0.00391 0.00678
|
|
295 15G+4 0.02581 -0.00013 -0.03224 0.05576 0.04668
|
|
296 15G-4 -0.04229 0.03224 -0.03709 -0.04668 -0.00185
|
|
297 5 H 1S -0.05393 -0.03234 -0.05602 0.05334 0.09240
|
|
298 2S 1.10062 0.05249 0.09091 0.19499 0.33773
|
|
299 3S -6.91219 0.21408 0.37080 -0.54859 -0.95019
|
|
300 4S -3.19427 0.37174 0.64387 -0.14946 -0.25887
|
|
301 5S 0.10143 -0.17219 -0.29824 0.11014 0.19077
|
|
302 6PX -0.01856 0.02315 0.03316 -0.03883 -0.05655
|
|
303 6PY -0.01947 0.00643 0.02315 -0.01171 -0.03883
|
|
304 6PZ -0.00915 0.00352 0.00609 -0.01094 -0.01896
|
|
305 7PX 0.38904 -0.07279 -0.15714 0.14790 0.41295
|
|
306 7PY 0.17114 -0.07309 -0.07279 0.24218 0.14790
|
|
307 7PZ 0.24088 0.01798 0.03115 0.12349 0.21388
|
|
308 8PX -3.59745 -0.44993 0.27282 0.46886 -1.48308
|
|
309 8PY -1.33262 0.79235 -0.44993 -2.02447 0.46886
|
|
310 8PZ -1.16823 0.24135 0.41803 -0.05529 -0.09577
|
|
311 9PX -1.80057 -0.16117 0.22287 0.22113 -0.55377
|
|
312 9PY -0.52969 0.40897 -0.16117 -0.80910 0.22113
|
|
313 9PZ -0.83076 0.01204 0.02085 -0.24985 -0.43275
|
|
314 10D 0 -0.03002 -0.04534 -0.07854 0.03671 0.06358
|
|
315 10D+1 0.01206 0.01261 0.02370 -0.02734 -0.01347
|
|
316 10D-1 -0.00130 0.00914 0.01261 0.01810 -0.02734
|
|
317 10D+2 0.00521 0.07958 0.00615 -0.11836 -0.01898
|
|
318 10D-2 0.00542 0.00615 0.08668 -0.01898 -0.14027
|
|
319 11D 0 0.24151 0.07501 0.12993 0.02346 0.04063
|
|
320 11D+1 -0.15372 0.03644 0.21701 0.07624 -0.00264
|
|
321 11D-1 -0.12335 0.17493 0.03644 -0.09068 0.07624
|
|
322 11D+2 -0.37340 -0.35836 0.01676 0.67325 -0.27876
|
|
323 11D-2 -0.29980 0.01676 -0.33901 -0.27876 0.35136
|
|
324 12D 0 0.17868 -0.06504 -0.11265 0.01659 0.02874
|
|
325 12D+1 -0.53036 0.04935 0.21104 -0.12971 -0.32215
|
|
326 12D-1 -0.28113 0.15405 0.04935 -0.17237 -0.12971
|
|
327 12D+2 -0.85535 -0.41818 0.21746 0.86546 -0.78542
|
|
328 12D-2 -0.65028 0.21746 -0.16708 -0.78542 -0.04147
|
|
329 13F 0 -0.04048 -0.02725 -0.04720 -0.01519 -0.02631
|
|
330 13F+1 -0.02820 -0.02905 -0.02970 0.03450 0.02815
|
|
331 13F-1 -0.04011 0.00385 -0.02905 -0.01169 0.03450
|
|
332 13F+2 0.01153 0.02577 0.01242 -0.05401 0.04389
|
|
333 13F-2 0.05250 0.01242 0.04011 0.04389 -0.00333
|
|
334 13F+3 -0.03788 0.03752 -0.02166 -0.03794 0.02191
|
|
335 13F-3 -0.05030 -0.00201 -0.00348 -0.04486 -0.07770
|
|
336 14F 0 0.09055 -0.08242 -0.14275 0.05727 0.09919
|
|
337 14F+1 0.05171 0.02177 0.00067 -0.09873 -0.00635
|
|
338 14F-1 -0.05834 -0.02447 0.02177 0.10765 -0.09873
|
|
339 14F+2 -0.00142 -0.05322 0.08857 0.01305 -0.07621
|
|
340 14F-2 -0.12795 0.08857 0.04905 -0.07621 -0.07495
|
|
341 14F+3 -0.12418 -0.19366 0.11181 0.54360 -0.31385
|
|
342 14F-3 -0.20573 -0.08014 -0.13881 0.02430 0.04209
|
|
343 15G 0 0.00995 0.00204 0.00354 0.00247 0.00428
|
|
344 15G+1 -0.03135 -0.02523 -0.01451 -0.00207 -0.01696
|
|
345 15G-1 -0.02493 0.01462 -0.02523 -0.01458 -0.00207
|
|
346 15G+2 0.02299 0.00116 0.01434 -0.01966 0.03494
|
|
347 15G-2 -0.00346 0.01434 0.01772 0.03494 0.02069
|
|
348 15G+3 -0.01368 -0.01261 0.00728 -0.00355 0.00205
|
|
349 15G-3 0.00322 0.01382 0.02394 -0.00391 -0.00678
|
|
350 15G+4 -0.02581 -0.00013 0.03224 0.05576 -0.04668
|
|
351 15G-4 -0.04229 -0.03224 -0.03709 0.04668 -0.00185
|
|
256 257 258 259 260
|
|
(A1)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 10.92314 11.40343 11.41425 11.41425 11.52180
|
|
1 1 C 1S -0.03373 -0.00272 0.00000 0.00000 0.00000
|
|
2 2S 0.54126 0.09919 0.00000 0.00000 0.00000
|
|
3 3S 2.82866 1.09591 0.00000 0.00000 0.00000
|
|
4 4S -3.92340 -6.35272 0.00000 0.00000 0.00000
|
|
5 5S -7.40852 6.85921 0.00000 0.00000 0.00000
|
|
6 6S -0.36941 0.83744 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.44071 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.44071 -0.71724
|
|
9 7PZ 0.27208 -0.43395 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -3.15829 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -3.15829 1.93906
|
|
12 8PZ -1.82368 0.43829 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 14.43303 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 14.43303 2.69315
|
|
15 9PZ 8.60563 5.52750 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 9.48086 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 9.48086 -1.26999
|
|
18 10PZ 3.06835 1.17431 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.37109 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.37109 0.34187
|
|
21 11PZ 0.32420 0.35128 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.20877 0.14046 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.35160 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.35160 0.17394
|
|
25 12D+2 0.00000 0.00000 0.00000 0.19863 -0.17527
|
|
26 12D-2 0.00000 0.00000 0.19863 0.00000 0.00000
|
|
27 13D 0 0.12343 0.24900 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.01123 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.01123 -0.44226
|
|
30 13D+2 0.00000 0.00000 0.00000 0.06353 -0.37370
|
|
31 13D-2 0.00000 0.00000 0.06353 0.00000 0.00000
|
|
32 14D 0 -0.21623 -3.54741 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 -3.81578 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -3.81578 2.91388
|
|
35 14D+2 0.00000 0.00000 0.00000 -4.68672 3.10108
|
|
36 14D-2 0.00000 0.00000 -4.68672 0.00000 0.00000
|
|
37 15D 0 0.52111 -0.02202 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 -0.79832 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 -0.79832 0.44309
|
|
40 15D+2 0.00000 0.00000 0.00000 -2.48076 0.81650
|
|
41 15D-2 0.00000 0.00000 -2.48076 0.00000 0.00000
|
|
42 16F 0 0.30564 0.48426 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.95161 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.95161 0.73513
|
|
45 16F+2 0.00000 0.00000 0.00000 -0.37806 1.08117
|
|
46 16F-2 0.00000 0.00000 -0.37806 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.10228 1.00962 0.00000 0.00000 0.00000
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307 7PZ 0.19664 -0.01890 0.21869 0.12626 -0.18485
|
|
308 8PX 1.90948 1.12472 2.38449 2.19199 1.00887
|
|
309 8PY 1.10244 0.64936 2.19199 -0.14660 -1.71077
|
|
310 8PZ -1.30981 -1.88614 2.08024 1.20103 1.46339
|
|
311 9PX 0.87372 0.19453 2.34887 1.60416 0.22899
|
|
312 9PY 0.50444 0.11231 1.60416 0.49654 -0.65585
|
|
313 9PZ -0.47799 -0.66030 1.59339 0.91994 0.35059
|
|
314 10D 0 0.12500 0.02801 0.01859 0.01073 0.01441
|
|
315 10D+1 -0.02952 0.03609 -0.01777 0.00662 -0.05902
|
|
316 10D-1 -0.01704 0.02083 0.00662 -0.02542 0.00747
|
|
317 10D+2 -0.07768 -0.04887 0.01220 -0.08102 -0.04652
|
|
318 10D-2 -0.13454 -0.08464 -0.06694 0.01220 -0.02778
|
|
319 11D 0 -0.63907 -0.54273 -0.00878 -0.00507 0.22038
|
|
320 11D+1 -0.19799 -0.49643 0.36782 0.29915 0.61242
|
|
321 11D-1 -0.11431 -0.28661 0.29915 0.02239 0.03455
|
|
322 11D+2 0.36682 0.23078 -0.04124 0.48826 0.64159
|
|
323 11D-2 0.63535 0.39972 0.44065 -0.04124 -0.38476
|
|
324 12D 0 -0.68303 -0.87276 0.18769 0.10836 0.27189
|
|
325 12D+1 -0.65948 -0.60950 0.53540 0.38624 0.92348
|
|
326 12D-1 -0.38075 -0.35189 0.38624 0.08941 -0.00189
|
|
327 12D+2 0.17719 0.38349 -0.18391 0.63749 0.93158
|
|
328 12D-2 0.30690 0.66422 0.42514 -0.18391 -0.49795
|
|
329 13F 0 0.04525 -0.02069 -0.12561 -0.07252 0.07905
|
|
330 13F+1 0.03540 0.09272 -0.05202 -0.00614 0.02653
|
|
331 13F-1 0.02044 0.05353 -0.00614 -0.04493 0.01913
|
|
332 13F+2 0.02223 -0.01467 0.07037 0.05515 -0.05715
|
|
333 13F-2 0.03850 -0.02542 0.13641 0.07037 -0.05463
|
|
334 13F+3 0.00000 0.00000 0.06313 -0.10935 -0.08622
|
|
335 13F-3 -0.00046 -0.18939 0.14568 0.08411 -0.12092
|
|
336 14F 0 0.10997 0.03057 0.07443 0.04297 -0.24904
|
|
337 14F+1 -0.38369 -0.57807 0.20486 0.08499 0.18043
|
|
338 14F-1 -0.22153 -0.33375 0.08499 0.10672 0.16455
|
|
339 14F+2 -0.08399 -0.08641 -0.06340 0.08577 0.49183
|
|
340 14F-2 -0.14548 -0.14967 0.01256 -0.06340 0.14678
|
|
341 14F+3 0.00000 0.00000 -0.17810 0.30847 0.57131
|
|
342 14F-3 0.10130 0.43509 -0.15414 -0.08899 0.06937
|
|
343 15G 0 0.04333 0.02774 -0.02648 -0.01529 -0.02343
|
|
344 15G+1 -0.00321 -0.00501 -0.08865 -0.03756 -0.01684
|
|
345 15G-1 -0.00186 -0.00289 -0.03756 -0.04528 0.03974
|
|
346 15G+2 -0.02583 -0.02082 0.02534 0.02174 0.03134
|
|
347 15G-2 -0.04474 -0.03607 0.05101 0.02534 0.05207
|
|
348 15G+3 0.00000 0.00000 -0.03897 0.06750 0.02825
|
|
349 15G-3 0.03916 -0.03717 0.06901 0.03985 0.02718
|
|
350 15G+4 -0.02861 0.01843 -0.02372 -0.02926 0.04873
|
|
351 15G-4 0.04956 -0.03192 0.05666 0.02372 -0.04297
|
|
261 262 263 264 265
|
|
(E)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 11.52180 11.55225 11.64311 11.64311 11.76229
|
|
1 1 C 1S 0.00000 0.03851 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.53915 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -3.82300 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 15.42134 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -11.03343 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -0.54068 0.00000 0.00000 0.00000
|
|
7 7PX -0.71724 0.00000 0.65360 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.65360 0.00000
|
|
9 7PZ 0.00000 0.35629 0.00000 0.00000 0.00000
|
|
10 8PX 1.93906 0.00000 -2.86384 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -2.86384 0.00000
|
|
12 8PZ 0.00000 -1.85118 0.00000 0.00000 0.00000
|
|
13 9PX 2.69315 0.00000 7.12367 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 7.12367 0.00000
|
|
15 9PZ 0.00000 2.69564 0.00000 0.00000 0.00000
|
|
16 10PX -1.26999 0.00000 5.16839 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 5.16839 0.00000
|
|
18 10PZ 0.00000 -0.91607 0.00000 0.00000 0.00000
|
|
19 11PX 0.34187 0.00000 -0.08391 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.08391 0.00000
|
|
21 11PZ 0.00000 -0.04405 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.13361 0.00000 0.00000 0.00000
|
|
23 12D+1 0.17394 0.00000 -0.00275 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -0.00275 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.21426 0.00000
|
|
26 12D-2 -0.17527 0.00000 0.21426 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.40179 0.00000 0.00000 0.00000
|
|
28 13D+1 -0.44226 0.00000 -0.09174 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.09174 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.09815 0.00000
|
|
31 13D-2 -0.37370 0.00000 0.09815 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.00248 0.00000 0.00000 0.00000
|
|
33 14D+1 2.91388 0.00000 2.33487 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 2.33487 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -2.28383 0.00000
|
|
36 14D-2 3.10108 0.00000 -2.28383 0.00000 0.00000
|
|
37 15D 0 0.00000 -0.43407 0.00000 0.00000 0.00000
|
|
38 15D+1 0.44309 0.00000 0.48845 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.48845 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 -1.00944 0.00000
|
|
41 15D-2 0.81650 0.00000 -1.00944 0.00000 0.00000
|
|
42 16F 0 0.00000 0.94769 0.00000 0.00000 0.00000
|
|
43 16F+1 0.73513 0.00000 0.35046 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.35046 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.23146 0.00000
|
|
46 16F-2 1.08117 0.00000 0.23146 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 -1.61486
|
|
48 16F-3 0.00000 -0.74522 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 -1.16992 0.00000 0.00000 0.00000
|
|
50 17F+1 -2.27915 0.00000 -1.87274 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 -1.87274 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.93721 0.00000
|
|
53 17F-2 -2.92092 0.00000 -0.93721 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 5.70411
|
|
55 17F-3 0.00000 0.73703 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 -1.61449 0.00000 0.00000 0.00000
|
|
57 18F+1 -0.41690 0.00000 0.45588 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.45588 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 -0.13600 0.00000
|
|
60 18F-2 -0.76193 0.00000 -0.13600 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 1.47580
|
|
62 18F-3 0.00000 1.19995 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.47518 0.00000 0.00000 0.00000
|
|
64 19G+1 -0.10301 0.00000 -0.39934 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 -0.39934 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.33873 0.00000
|
|
67 19G-2 0.38074 0.00000 0.33873 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 -0.72173
|
|
69 19G-3 0.00000 -0.03592 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.32299 0.00000
|
|
71 19G-4 -0.36491 0.00000 -0.32299 0.00000 0.00000
|
|
72 20G 0 0.00000 -0.40106 0.00000 0.00000 0.00000
|
|
73 20G+1 -0.30917 0.00000 1.36023 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 1.36023 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.82846 0.00000
|
|
76 20G-2 0.45539 0.00000 0.82846 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 -1.29987
|
|
78 20G-3 0.00000 -0.79506 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.71819 0.00000
|
|
80 20G-4 -0.67446 0.00000 -0.71819 0.00000 0.00000
|
|
81 21H 0 0.00000 0.13373 0.00000 0.00000 0.00000
|
|
82 21H+1 0.36191 0.00000 0.67526 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.67526 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 -0.28060 0.00000
|
|
85 21H-2 0.29871 0.00000 -0.28060 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 -0.14489
|
|
87 21H-3 0.00000 0.00112 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.20078 0.00000
|
|
89 21H-4 -0.09734 0.00000 0.20078 0.00000 0.00000
|
|
90 21H+5 0.41708 0.00000 -0.19206 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.19206 0.00000
|
|
92 2 Cl 1S 0.00000 -0.01350 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00742 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 -0.23497 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 -0.65073 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.10680 0.00000 0.00000 0.00000
|
|
97 6S 0.00000 1.93260 0.00000 0.00000 0.00000
|
|
98 7S 0.00000 0.82712 0.00000 0.00000 0.00000
|
|
99 8PX 0.00219 0.00000 -0.01613 0.00000 0.00000
|
|
100 8PY 0.00000 0.00000 0.00000 -0.01613 0.00000
|
|
101 8PZ 0.00000 -0.00481 0.00000 0.00000 0.00000
|
|
102 9PX -0.00358 0.00000 0.03008 0.00000 0.00000
|
|
103 9PY 0.00000 0.00000 0.00000 0.03008 0.00000
|
|
104 9PZ 0.00000 0.03174 0.00000 0.00000 0.00000
|
|
105 10PX -0.02477 0.00000 0.22801 0.00000 0.00000
|
|
106 10PY 0.00000 0.00000 0.00000 0.22801 0.00000
|
|
107 10PZ 0.00000 0.42293 0.00000 0.00000 0.00000
|
|
108 11PX 0.02543 0.00000 0.03585 0.00000 0.00000
|
|
109 11PY 0.00000 0.00000 0.00000 0.03585 0.00000
|
|
110 11PZ 0.00000 -1.28390 0.00000 0.00000 0.00000
|
|
111 12PX 0.02177 0.00000 -1.81234 0.00000 0.00000
|
|
112 12PY 0.00000 0.00000 0.00000 -1.81234 0.00000
|
|
113 12PZ 0.00000 -1.07830 0.00000 0.00000 0.00000
|
|
114 13PX -0.04107 0.00000 0.03489 0.00000 0.00000
|
|
115 13PY 0.00000 0.00000 0.00000 0.03489 0.00000
|
|
116 13PZ 0.00000 -0.14286 0.00000 0.00000 0.00000
|
|
117 14D 0 0.00000 0.23420 0.00000 0.00000 0.00000
|
|
118 14D+1 0.04808 0.00000 1.21391 0.00000 0.00000
|
|
119 14D-1 0.00000 0.00000 0.00000 1.21391 0.00000
|
|
120 14D+2 0.00000 0.00000 0.00000 -0.00937 0.00000
|
|
121 14D-2 -0.13194 0.00000 -0.00937 0.00000 0.00000
|
|
122 15D 0 0.00000 0.38293 0.00000 0.00000 0.00000
|
|
123 15D+1 -0.19833 0.00000 1.49314 0.00000 0.00000
|
|
124 15D-1 0.00000 0.00000 0.00000 1.49314 0.00000
|
|
125 15D+2 0.00000 0.00000 0.00000 0.05136 0.00000
|
|
126 15D-2 0.10537 0.00000 0.05136 0.00000 0.00000
|
|
127 16D 0 0.00000 0.40619 0.00000 0.00000 0.00000
|
|
128 16D+1 0.24899 0.00000 -1.61937 0.00000 0.00000
|
|
129 16D-1 0.00000 0.00000 0.00000 -1.61937 0.00000
|
|
130 16D+2 0.00000 0.00000 0.00000 -0.06416 0.00000
|
|
131 16D-2 -0.10374 0.00000 -0.06416 0.00000 0.00000
|
|
132 17D 0 0.00000 -0.38319 0.00000 0.00000 0.00000
|
|
133 17D+1 -0.16860 0.00000 1.02656 0.00000 0.00000
|
|
134 17D-1 0.00000 0.00000 0.00000 1.02656 0.00000
|
|
135 17D+2 0.00000 0.00000 0.00000 0.04503 0.00000
|
|
136 17D-2 0.07125 0.00000 0.04503 0.00000 0.00000
|
|
137 18F 0 0.00000 0.21531 0.00000 0.00000 0.00000
|
|
138 18F+1 -0.06016 0.00000 -0.77254 0.00000 0.00000
|
|
139 18F-1 0.00000 0.00000 0.00000 -0.77254 0.00000
|
|
140 18F+2 0.00000 0.00000 0.00000 0.03350 0.00000
|
|
141 18F-2 0.09527 0.00000 0.03350 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.02457
|
|
143 18F-3 0.00000 -0.05196 0.00000 0.00000 0.00000
|
|
144 19F 0 0.00000 -0.07998 0.00000 0.00000 0.00000
|
|
145 19F+1 0.17756 0.00000 -0.91644 0.00000 0.00000
|
|
146 19F-1 0.00000 0.00000 0.00000 -0.91644 0.00000
|
|
147 19F+2 0.00000 0.00000 0.00000 -0.03929 0.00000
|
|
148 19F-2 -0.04134 0.00000 -0.03929 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 -0.03073
|
|
150 19F-3 0.00000 0.02484 0.00000 0.00000 0.00000
|
|
151 20F 0 0.00000 -0.15645 0.00000 0.00000 0.00000
|
|
152 20F+1 -0.09157 0.00000 0.36845 0.00000 0.00000
|
|
153 20F-1 0.00000 0.00000 0.00000 0.36845 0.00000
|
|
154 20F+2 0.00000 0.00000 0.00000 0.02484 0.00000
|
|
155 20F-2 0.01799 0.00000 0.02484 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.01485
|
|
157 20F-3 0.00000 -0.00960 0.00000 0.00000 0.00000
|
|
158 21G 0 0.00000 -0.28459 0.00000 0.00000 0.00000
|
|
159 21G+1 -0.06463 0.00000 0.72542 0.00000 0.00000
|
|
160 21G-1 0.00000 0.00000 0.00000 0.72542 0.00000
|
|
161 21G+2 0.00000 0.00000 0.00000 -0.01626 0.00000
|
|
162 21G-2 -0.03486 0.00000 -0.01626 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 -0.01727
|
|
164 21G-3 0.00000 0.03199 0.00000 0.00000 0.00000
|
|
165 21G+4 0.00000 0.00000 0.00000 0.01237 0.00000
|
|
166 21G-4 -0.00515 0.00000 -0.01237 0.00000 0.00000
|
|
167 22G 0 0.00000 0.17923 0.00000 0.00000 0.00000
|
|
168 22G+1 -0.02718 0.00000 0.00808 0.00000 0.00000
|
|
169 22G-1 0.00000 0.00000 0.00000 0.00808 0.00000
|
|
170 22G+2 0.00000 0.00000 0.00000 0.00605 0.00000
|
|
171 22G-2 0.00406 0.00000 0.00605 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00778
|
|
173 22G-3 0.00000 -0.02075 0.00000 0.00000 0.00000
|
|
174 22G+4 0.00000 0.00000 0.00000 -0.00873 0.00000
|
|
175 22G-4 0.00404 0.00000 0.00873 0.00000 0.00000
|
|
176 23H 0 0.00000 0.11791 0.00000 0.00000 0.00000
|
|
177 23H+1 0.11725 0.00000 -0.33502 0.00000 0.00000
|
|
178 23H-1 0.00000 0.00000 0.00000 -0.33502 0.00000
|
|
179 23H+2 0.00000 0.00000 0.00000 -0.01031 0.00000
|
|
180 23H-2 0.00839 0.00000 -0.01031 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.01816
|
|
182 23H-3 0.00000 0.01515 0.00000 0.00000 0.00000
|
|
183 23H+4 0.00000 0.00000 0.00000 -0.00197 0.00000
|
|
184 23H-4 -0.00372 0.00000 0.00197 0.00000 0.00000
|
|
185 23H+5 0.00111 0.00000 -0.00155 0.00000 0.00000
|
|
186 23H-5 0.00000 0.00000 0.00000 0.00155 0.00000
|
|
187 3 H 1S 0.00000 0.04661 0.00000 -0.13314 0.00000
|
|
188 2S 0.00000 1.24661 0.00000 -0.84743 0.00000
|
|
189 3S 0.00000 1.05469 0.00000 -3.10563 0.00000
|
|
190 4S 0.00000 -0.23760 0.00000 -3.42298 0.00000
|
|
191 5S 0.00000 -0.01504 0.00000 0.29299 0.00000
|
|
192 6PX -0.00372 0.00000 -0.00192 0.00000 0.01726
|
|
193 6PY 0.00000 0.09779 0.00000 -0.10726 0.00000
|
|
194 6PZ 0.00000 -0.03530 0.00000 0.04842 0.00000
|
|
195 7PX 0.11546 0.00000 0.02573 0.00000 -0.19584
|
|
196 7PY 0.00000 -0.72714 0.00000 0.71469 0.00000
|
|
197 7PZ 0.00000 0.33202 0.00000 -0.14451 0.00000
|
|
198 8PX -2.29324 0.00000 -0.73827 0.00000 3.45008
|
|
199 8PY 0.00000 1.14143 0.00000 -0.14064 0.00000
|
|
200 8PZ 0.00000 -0.95796 0.00000 -2.60153 0.00000
|
|
201 9PX -0.78806 0.00000 -0.27099 0.00000 0.98995
|
|
202 9PY 0.00000 0.40360 0.00000 0.78418 0.00000
|
|
203 9PZ 0.00000 -0.38108 0.00000 -1.28513 0.00000
|
|
204 10D 0 0.00000 -0.03765 0.00000 0.09242 0.00000
|
|
205 10D+1 0.04154 0.00000 0.00546 0.00000 0.03338
|
|
206 10D-1 0.00000 -0.10066 0.00000 -0.07894 0.00000
|
|
207 10D+2 0.00000 -0.09072 0.00000 -0.01531 0.00000
|
|
208 10D-2 -0.03048 0.00000 0.01252 0.00000 -0.00294
|
|
209 11D 0 0.00000 0.07209 0.00000 -0.45722 0.00000
|
|
210 11D+1 -0.31903 0.00000 -0.04121 0.00000 0.42407
|
|
211 11D-1 0.00000 0.41955 0.00000 0.99067 0.00000
|
|
212 11D+2 0.00000 0.38439 0.00000 -0.32536 0.00000
|
|
213 11D-2 0.86373 0.00000 0.24830 0.00000 -1.28389
|
|
214 12D 0 0.00000 0.19273 0.00000 -0.86483 0.00000
|
|
215 12D+1 -0.53507 0.00000 -0.03317 0.00000 0.63586
|
|
216 12D-1 0.00000 0.92289 0.00000 1.08544 0.00000
|
|
217 12D+2 0.00000 0.87724 0.00000 -0.58150 0.00000
|
|
218 12D-2 1.21907 0.00000 0.45666 0.00000 -1.84762
|
|
219 13F 0 0.00000 -0.10117 0.00000 -0.04813 0.00000
|
|
220 13F+1 0.00381 0.00000 -0.03255 0.00000 0.06774
|
|
221 13F-1 0.00000 0.07205 0.00000 -0.22189 0.00000
|
|
222 13F+2 0.00000 -0.24503 0.00000 0.08086 0.00000
|
|
223 13F-2 -0.02561 0.00000 0.00386 0.00000 -0.00628
|
|
224 13F+3 -0.09955 0.00000 0.02275 0.00000 0.07787
|
|
225 13F-3 0.00000 0.16841 0.00000 -0.10498 0.00000
|
|
226 14F 0 0.00000 0.31517 0.00000 0.22877 0.00000
|
|
227 14F+1 0.06038 0.00000 0.06780 0.00000 -0.15247
|
|
228 14F-1 0.00000 -0.04442 0.00000 0.70501 0.00000
|
|
229 14F+2 0.00000 0.53631 0.00000 0.36800 0.00000
|
|
230 14F-2 0.40708 0.00000 0.02794 0.00000 -0.57153
|
|
231 14F+3 0.65970 0.00000 0.18780 0.00000 -0.99602
|
|
232 14F-3 0.00000 -0.48851 0.00000 0.47647 0.00000
|
|
233 15G 0 0.00000 0.01388 0.00000 0.01733 0.00000
|
|
234 15G+1 0.04946 0.00000 0.02689 0.00000 0.03498
|
|
235 15G-1 0.00000 0.01972 0.00000 -0.08789 0.00000
|
|
236 15G+2 0.00000 0.03480 0.00000 0.01742 0.00000
|
|
237 15G-2 0.00128 0.00000 -0.00845 0.00000 -0.04181
|
|
238 15G+3 0.03262 0.00000 0.05587 0.00000 -0.17257
|
|
239 15G-3 0.00000 0.04858 0.00000 -0.09221 0.00000
|
|
240 15G+4 0.00000 0.01978 0.00000 0.04077 0.00000
|
|
241 15G-4 -0.02392 0.00000 -0.02875 0.00000 0.12487
|
|
242 4 H 1S 0.02954 0.04661 -0.11530 0.06657 0.00000
|
|
243 2S 0.96839 1.24661 -0.73389 0.42371 0.00000
|
|
244 3S 0.36745 1.05469 -2.68955 1.55281 0.00000
|
|
245 4S 0.93606 -0.23760 -2.96439 1.71149 0.00000
|
|
246 5S -0.32738 -0.01504 0.25374 -0.14650 0.00000
|
|
247 6PX 0.07658 0.08469 -0.08093 0.04561 -0.00863
|
|
248 6PY -0.04636 -0.04890 0.04561 -0.02826 -0.01494
|
|
249 6PZ -0.03162 -0.03530 0.04193 -0.02421 0.00000
|
|
250 7PX -0.50551 -0.62972 0.54245 -0.29833 0.09792
|
|
251 7PY 0.35851 0.36357 -0.29833 0.19797 0.16960
|
|
252 7PZ 0.32017 0.33202 -0.12515 0.07225 0.00000
|
|
253 8PX -0.54583 0.98850 -0.29004 -0.25878 -1.72504
|
|
254 8PY -1.00887 -0.57071 -0.25878 -0.58886 -2.98785
|
|
255 8PZ -2.53466 -0.95796 -2.25299 1.30077 0.00000
|
|
256 9PX -0.39144 0.34953 0.52038 -0.45690 -0.49498
|
|
257 9PY -0.22899 -0.20180 -0.45690 -0.00720 -0.85732
|
|
258 9PZ -0.60724 -0.38108 -1.11295 0.64256 0.00000
|
|
259 10D 0 -0.02496 -0.03765 0.08004 -0.04621 0.00000
|
|
260 10D+1 -0.06069 -0.08717 -0.05784 0.03655 -0.01669
|
|
261 10D-1 0.05902 0.05033 0.03655 -0.01564 -0.02890
|
|
262 10D+2 0.02778 0.04536 0.01205 0.00556 0.00255
|
|
263 10D-2 -0.07860 -0.07856 -0.00835 0.01205 0.00147
|
|
264 11D 0 -0.38170 0.07209 -0.39596 0.22861 0.00000
|
|
265 11D+1 0.74171 0.36334 0.73270 -0.44682 -0.21204
|
|
266 11D-1 -0.61242 -0.20977 -0.44682 0.21676 -0.36726
|
|
267 11D+2 0.38476 -0.19219 0.24840 0.10489 1.11188
|
|
268 11D-2 0.19730 0.33289 -0.18194 0.24840 0.64194
|
|
269 12D 0 -0.47093 0.19273 -0.74896 0.43241 0.00000
|
|
270 12D+1 1.06445 0.79924 0.80579 -0.48437 -0.31793
|
|
271 12D-1 -0.92348 -0.46144 -0.48437 0.24649 -0.55067
|
|
272 12D+2 0.49795 -0.43862 0.44954 0.19712 1.60009
|
|
273 12D-2 0.35660 0.75971 -0.32196 0.44954 0.92381
|
|
274 13F 0 -0.13692 -0.10117 -0.04168 0.02407 0.00000
|
|
275 13F+1 0.04977 0.06240 -0.17456 0.08199 -0.03387
|
|
276 13F-1 -0.02653 -0.03602 0.08199 -0.07989 -0.05866
|
|
277 13F+2 0.05463 0.12252 -0.03334 0.02311 0.00544
|
|
278 13F-2 -0.12023 -0.21220 0.06161 -0.03334 0.00314
|
|
279 13F+3 0.04978 0.00000 -0.01138 -0.01970 0.07787
|
|
280 13F-3 0.20943 0.16841 -0.09092 0.05249 0.00000
|
|
281 14F 0 0.43136 0.31517 0.19812 -0.11439 0.00000
|
|
282 14F+1 0.37289 -0.03846 0.54571 -0.27592 0.07624
|
|
283 14F-1 -0.18043 0.02221 -0.27592 0.22710 0.13205
|
|
284 14F+2 -0.14678 -0.26816 -0.14725 0.11295 0.49496
|
|
285 14F-2 0.66131 0.46446 0.28298 -0.14725 0.28577
|
|
286 14F+3 -0.32985 0.00000 -0.09390 -0.16264 -0.99602
|
|
287 14F-3 -0.12015 -0.48851 0.41263 -0.23823 0.00000
|
|
288 15G 0 0.04059 0.01388 0.01501 -0.00867 0.00000
|
|
289 15G+1 0.02029 0.01708 -0.05920 0.04970 -0.01749
|
|
290 15G-1 0.01684 -0.00986 0.04970 -0.00181 -0.03029
|
|
291 15G+2 -0.05207 -0.01740 -0.01120 -0.00198 0.03621
|
|
292 15G-2 0.09147 0.03014 0.01095 -0.01120 0.02090
|
|
293 15G+3 -0.01631 0.00000 -0.02793 -0.04838 -0.17257
|
|
294 15G-3 -0.04707 0.04858 -0.07986 0.04610 0.00000
|
|
295 15G+4 -0.04297 -0.00989 -0.00521 0.03175 0.10814
|
|
296 15G-4 -0.09835 -0.01713 -0.03776 0.00521 -0.06243
|
|
297 5 H 1S -0.02954 0.04661 0.11530 0.06657 0.00000
|
|
298 2S -0.96839 1.24661 0.73389 0.42371 0.00000
|
|
299 3S -0.36745 1.05469 2.68955 1.55281 0.00000
|
|
300 4S -0.93606 -0.23760 2.96439 1.71149 0.00000
|
|
301 5S 0.32738 -0.01504 -0.25374 -0.14650 0.00000
|
|
302 6PX 0.07658 -0.08469 -0.08093 -0.04561 -0.00863
|
|
303 6PY 0.04636 -0.04890 -0.04561 -0.02826 0.01494
|
|
304 6PZ 0.03162 -0.03530 -0.04193 -0.02421 0.00000
|
|
305 7PX -0.50551 0.62972 0.54245 0.29833 0.09792
|
|
306 7PY -0.35851 0.36357 0.29833 0.19797 -0.16960
|
|
307 7PZ -0.32017 0.33202 0.12515 0.07225 0.00000
|
|
308 8PX -0.54583 -0.98850 -0.29004 0.25878 -1.72504
|
|
309 8PY 1.00887 -0.57071 0.25878 -0.58886 2.98785
|
|
310 8PZ 2.53466 -0.95796 2.25299 1.30077 0.00000
|
|
311 9PX -0.39144 -0.34953 0.52038 0.45690 -0.49498
|
|
312 9PY 0.22899 -0.20180 0.45690 -0.00720 0.85732
|
|
313 9PZ 0.60724 -0.38108 1.11295 0.64256 0.00000
|
|
314 10D 0 0.02496 -0.03765 -0.08004 -0.04621 0.00000
|
|
315 10D+1 -0.06069 0.08717 -0.05784 -0.03655 -0.01669
|
|
316 10D-1 -0.05902 0.05033 -0.03655 -0.01564 0.02890
|
|
317 10D+2 -0.02778 0.04536 -0.01205 0.00556 -0.00255
|
|
318 10D-2 -0.07860 0.07856 -0.00835 -0.01205 0.00147
|
|
319 11D 0 0.38170 0.07209 0.39596 0.22861 0.00000
|
|
320 11D+1 0.74171 -0.36334 0.73270 0.44682 -0.21204
|
|
321 11D-1 0.61242 -0.20977 0.44682 0.21676 0.36726
|
|
322 11D+2 -0.38476 -0.19219 -0.24840 0.10489 -1.11188
|
|
323 11D-2 0.19730 -0.33289 -0.18194 -0.24840 0.64194
|
|
324 12D 0 0.47093 0.19273 0.74896 0.43241 0.00000
|
|
325 12D+1 1.06445 -0.79924 0.80579 0.48437 -0.31793
|
|
326 12D-1 0.92348 -0.46144 0.48437 0.24649 0.55067
|
|
327 12D+2 -0.49795 -0.43862 -0.44954 0.19712 -1.60009
|
|
328 12D-2 0.35660 -0.75971 -0.32196 -0.44954 0.92381
|
|
329 13F 0 0.13692 -0.10117 0.04168 0.02407 0.00000
|
|
330 13F+1 0.04977 -0.06240 -0.17456 -0.08199 -0.03387
|
|
331 13F-1 0.02653 -0.03602 -0.08199 -0.07989 0.05866
|
|
332 13F+2 -0.05463 0.12252 0.03334 0.02311 -0.00544
|
|
333 13F-2 -0.12023 0.21220 0.06161 0.03334 0.00314
|
|
334 13F+3 0.04978 0.00000 -0.01138 0.01970 0.07787
|
|
335 13F-3 -0.20943 0.16841 0.09092 0.05249 0.00000
|
|
336 14F 0 -0.43136 0.31517 -0.19812 -0.11439 0.00000
|
|
337 14F+1 0.37289 0.03846 0.54571 0.27592 0.07624
|
|
338 14F-1 0.18043 0.02221 0.27592 0.22710 -0.13205
|
|
339 14F+2 0.14678 -0.26816 0.14725 0.11295 -0.49496
|
|
340 14F-2 0.66131 -0.46446 0.28298 0.14725 0.28577
|
|
341 14F+3 -0.32985 0.00000 -0.09390 0.16264 -0.99602
|
|
342 14F-3 0.12015 -0.48851 -0.41263 -0.23823 0.00000
|
|
343 15G 0 -0.04059 0.01388 -0.01501 -0.00867 0.00000
|
|
344 15G+1 0.02029 -0.01708 -0.05920 -0.04970 -0.01749
|
|
345 15G-1 -0.01684 -0.00986 -0.04970 -0.00181 0.03029
|
|
346 15G+2 0.05207 -0.01740 0.01120 -0.00198 -0.03621
|
|
347 15G-2 0.09147 -0.03014 0.01095 0.01120 0.02090
|
|
348 15G+3 -0.01631 0.00000 -0.02793 0.04838 -0.17257
|
|
349 15G-3 0.04707 0.04858 0.07986 0.04610 0.00000
|
|
350 15G+4 0.04297 -0.00989 0.00521 0.03175 -0.10814
|
|
351 15G-4 -0.09835 0.01713 -0.03776 -0.00521 -0.06243
|
|
266 267 268 269 270
|
|
(E)--V (E)--V (A1)--V (A2)--V (E)--V
|
|
Eigenvalues -- 12.58333 12.58333 12.60174 12.65686 12.72537
|
|
1 1 C 1S 0.00000 0.00000 0.01667 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.19769 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 1.78096 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -8.53785 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 7.98597 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 2.79295 0.00000 0.00000
|
|
7 7PX 0.00000 0.34443 0.00000 0.00000 0.00000
|
|
8 7PY 0.34443 0.00000 0.00000 0.00000 0.17950
|
|
9 7PZ 0.00000 0.00000 0.67943 0.00000 0.00000
|
|
10 8PX 0.00000 -1.22946 0.00000 0.00000 0.00000
|
|
11 8PY -1.22946 0.00000 0.00000 0.00000 -0.70936
|
|
12 8PZ 0.00000 0.00000 -2.69011 0.00000 0.00000
|
|
13 9PX 0.00000 0.73732 0.00000 0.00000 0.00000
|
|
14 9PY 0.73732 0.00000 0.00000 0.00000 0.24215
|
|
15 9PZ 0.00000 0.00000 7.14054 0.00000 0.00000
|
|
16 10PX 0.00000 1.24446 0.00000 0.00000 0.00000
|
|
17 10PY 1.24446 0.00000 0.00000 0.00000 -0.31547
|
|
18 10PZ 0.00000 0.00000 5.99387 0.00000 0.00000
|
|
19 11PX 0.00000 -0.04691 0.00000 0.00000 0.00000
|
|
20 11PY -0.04691 0.00000 0.00000 0.00000 -0.00426
|
|
21 11PZ 0.00000 0.00000 0.54668 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.35948 0.00000 0.00000
|
|
23 12D+1 0.00000 0.79952 0.00000 0.00000 0.00000
|
|
24 12D-1 0.79952 0.00000 0.00000 0.00000 0.11242
|
|
25 12D+2 -0.78606 0.00000 0.00000 0.00000 -0.52274
|
|
26 12D-2 0.00000 -0.78606 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.14595 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.89053 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.89053 0.00000 0.00000 0.00000 -0.05046
|
|
30 13D+2 1.11564 0.00000 0.00000 0.00000 0.74073
|
|
31 13D-2 0.00000 1.11564 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 5.31968 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.40459 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.40459 0.00000 0.00000 0.00000 -0.15838
|
|
35 14D+2 0.56210 0.00000 0.00000 0.00000 1.27892
|
|
36 14D-2 0.00000 0.56210 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 1.85805 0.00000 0.00000
|
|
38 15D+1 0.00000 0.43609 0.00000 0.00000 0.00000
|
|
39 15D-1 0.43609 0.00000 0.00000 0.00000 -0.15970
|
|
40 15D+2 -0.32362 0.00000 0.00000 0.00000 0.30149
|
|
41 15D-2 0.00000 -0.32362 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.99878 0.00000 0.00000
|
|
43 16F+1 0.00000 -0.39555 0.00000 0.00000 0.00000
|
|
44 16F-1 -0.39555 0.00000 0.00000 0.00000 -0.11465
|
|
45 16F+2 -0.04502 0.00000 0.00000 0.00000 0.10484
|
|
46 16F-2 0.00000 -0.04502 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00323 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.07820 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 1.85883 0.00000 0.00000
|
|
50 17F+1 0.00000 0.80527 0.00000 0.00000 0.00000
|
|
51 17F-1 0.80527 0.00000 0.00000 0.00000 0.28411
|
|
52 17F+2 0.20513 0.00000 0.00000 0.00000 -0.32779
|
|
53 17F-2 0.00000 0.20513 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.13664 0.00000
|
|
55 17F-3 0.00000 0.00000 0.69319 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 1.07331 0.00000 0.00000
|
|
57 18F+1 0.00000 0.62819 0.00000 0.00000 0.00000
|
|
58 18F-1 0.62819 0.00000 0.00000 0.00000 -0.12895
|
|
59 18F+2 0.04530 0.00000 0.00000 0.00000 0.02608
|
|
60 18F-2 0.00000 0.04530 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 -0.16882 0.00000
|
|
62 18F-3 0.00000 0.00000 -0.24484 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.05660 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.19952 0.00000 0.00000 0.00000
|
|
65 19G-1 -0.19952 0.00000 0.00000 0.00000 -0.14089
|
|
66 19G+2 -0.05560 0.00000 0.00000 0.00000 0.08337
|
|
67 19G-2 0.00000 -0.05560 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.10877 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.03903 0.00000 0.00000
|
|
70 19G+4 0.00449 0.00000 0.00000 0.00000 -0.00416
|
|
71 19G-4 0.00000 -0.00449 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.56288 0.00000 0.00000
|
|
73 20G+1 0.00000 0.56382 0.00000 0.00000 0.00000
|
|
74 20G-1 0.56382 0.00000 0.00000 0.00000 0.22221
|
|
75 20G+2 -0.19131 0.00000 0.00000 0.00000 -0.24459
|
|
76 20G-2 0.00000 -0.19131 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 -0.21970 0.00000
|
|
78 20G-3 0.00000 0.00000 0.12703 0.00000 0.00000
|
|
79 20G+4 0.11396 0.00000 0.00000 0.00000 0.21239
|
|
80 20G-4 0.00000 -0.11396 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.28063 0.00000 0.00000
|
|
82 21H+1 0.00000 0.04731 0.00000 0.00000 0.00000
|
|
83 21H-1 0.04731 0.00000 0.00000 0.00000 0.02548
|
|
84 21H+2 -0.04786 0.00000 0.00000 0.00000 0.03751
|
|
85 21H-2 0.00000 -0.04786 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.11206 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.05002 0.00000 0.00000
|
|
88 21H+4 -0.08626 0.00000 0.00000 0.00000 -0.02560
|
|
89 21H-4 0.00000 0.08626 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 -0.01865 0.00000 0.00000 0.00000
|
|
91 21H-5 0.01865 0.00000 0.00000 0.00000 -0.11791
|
|
92 2 Cl 1S 0.00000 0.00000 -0.01745 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 -0.00232 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 -0.39136 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 -2.00525 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 7.21228 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 -9.36043 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 -6.41299 0.00000 0.00000
|
|
99 8PX 0.00000 -0.00475 0.00000 0.00000 0.00000
|
|
100 8PY -0.00475 0.00000 0.00000 0.00000 -0.00392
|
|
101 8PZ 0.00000 0.00000 0.08325 0.00000 0.00000
|
|
102 9PX 0.00000 0.00666 0.00000 0.00000 0.00000
|
|
103 9PY 0.00666 0.00000 0.00000 0.00000 0.00596
|
|
104 9PZ 0.00000 0.00000 -0.14753 0.00000 0.00000
|
|
105 10PX 0.00000 0.04153 0.00000 0.00000 0.00000
|
|
106 10PY 0.04153 0.00000 0.00000 0.00000 0.05624
|
|
107 10PZ 0.00000 0.00000 -1.37768 0.00000 0.00000
|
|
108 11PX 0.00000 0.16714 0.00000 0.00000 0.00000
|
|
109 11PY 0.16714 0.00000 0.00000 0.00000 -0.09401
|
|
110 11PZ 0.00000 0.00000 0.76830 0.00000 0.00000
|
|
111 12PX 0.00000 -1.03388 0.00000 0.00000 0.00000
|
|
112 12PY -1.03388 0.00000 0.00000 0.00000 0.10199
|
|
113 12PZ 0.00000 0.00000 10.13792 0.00000 0.00000
|
|
114 13PX 0.00000 -0.06151 0.00000 0.00000 0.00000
|
|
115 13PY -0.06151 0.00000 0.00000 0.00000 0.01229
|
|
116 13PZ 0.00000 0.00000 0.85893 0.00000 0.00000
|
|
117 14D 0 0.00000 0.00000 -4.43589 0.00000 0.00000
|
|
118 14D+1 0.00000 0.89270 0.00000 0.00000 0.00000
|
|
119 14D-1 0.89270 0.00000 0.00000 0.00000 -0.10427
|
|
120 14D+2 0.09627 0.00000 0.00000 0.00000 -0.02937
|
|
121 14D-2 0.00000 0.09627 0.00000 0.00000 0.00000
|
|
122 15D 0 0.00000 0.00000 -3.42603 0.00000 0.00000
|
|
123 15D+1 0.00000 0.35863 0.00000 0.00000 0.00000
|
|
124 15D-1 0.35863 0.00000 0.00000 0.00000 0.16381
|
|
125 15D+2 -0.02994 0.00000 0.00000 0.00000 0.03063
|
|
126 15D-2 0.00000 -0.02994 0.00000 0.00000 0.00000
|
|
127 16D 0 0.00000 0.00000 2.55886 0.00000 0.00000
|
|
128 16D+1 0.00000 -0.38194 0.00000 0.00000 0.00000
|
|
129 16D-1 -0.38194 0.00000 0.00000 0.00000 -0.13604
|
|
130 16D+2 0.01050 0.00000 0.00000 0.00000 -0.02833
|
|
131 16D-2 0.00000 0.01050 0.00000 0.00000 0.00000
|
|
132 17D 0 0.00000 0.00000 -1.28778 0.00000 0.00000
|
|
133 17D+1 0.00000 0.21081 0.00000 0.00000 0.00000
|
|
134 17D-1 0.21081 0.00000 0.00000 0.00000 0.07203
|
|
135 17D+2 -0.00483 0.00000 0.00000 0.00000 0.01625
|
|
136 17D-2 0.00000 -0.00483 0.00000 0.00000 0.00000
|
|
137 18F 0 0.00000 0.00000 1.54131 0.00000 0.00000
|
|
138 18F+1 0.00000 -0.51245 0.00000 0.00000 0.00000
|
|
139 18F-1 -0.51245 0.00000 0.00000 0.00000 0.05262
|
|
140 18F+2 -0.09275 0.00000 0.00000 0.00000 0.02859
|
|
141 18F-2 0.00000 -0.09275 0.00000 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 -0.00933 0.00000
|
|
143 18F-3 0.00000 0.00000 0.02702 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 1.90146 0.00000 0.00000
|
|
145 19F+1 0.00000 -0.32201 0.00000 0.00000 0.00000
|
|
146 19F-1 -0.32201 0.00000 0.00000 0.00000 -0.14661
|
|
147 19F+2 0.01265 0.00000 0.00000 0.00000 -0.04402
|
|
148 19F-2 0.00000 0.01265 0.00000 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.02767 0.00000
|
|
150 19F-3 0.00000 0.00000 -0.01145 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 -0.57051 0.00000 0.00000
|
|
152 20F+1 0.00000 0.13831 0.00000 0.00000 0.00000
|
|
153 20F-1 0.13831 0.00000 0.00000 0.00000 0.05487
|
|
154 20F+2 0.00286 0.00000 0.00000 0.00000 0.02026
|
|
155 20F-2 0.00000 0.00286 0.00000 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 -0.01448 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00326 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 -1.01092 0.00000 0.00000
|
|
159 21G+1 0.00000 0.37166 0.00000 0.00000 0.00000
|
|
160 21G-1 0.37166 0.00000 0.00000 0.00000 0.05388
|
|
161 21G+2 0.06710 0.00000 0.00000 0.00000 0.01492
|
|
162 21G-2 0.00000 0.06710 0.00000 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 -0.00849 0.00000
|
|
164 21G-3 0.00000 0.00000 -0.02371 0.00000 0.00000
|
|
165 21G+4 0.00105 0.00000 0.00000 0.00000 -0.00017
|
|
166 21G-4 0.00000 -0.00105 0.00000 0.00000 0.00000
|
|
167 22G 0 0.00000 0.00000 -0.15346 0.00000 0.00000
|
|
168 22G+1 0.00000 -0.02102 0.00000 0.00000 0.00000
|
|
169 22G-1 -0.02102 0.00000 0.00000 0.00000 0.02275
|
|
170 22G+2 -0.02498 0.00000 0.00000 0.00000 0.00509
|
|
171 22G-2 0.00000 -0.02498 0.00000 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 -0.00367 0.00000
|
|
173 22G-3 0.00000 0.00000 0.01399 0.00000 0.00000
|
|
174 22G+4 -0.00112 0.00000 0.00000 0.00000 -0.00046
|
|
175 22G-4 0.00000 0.00112 0.00000 0.00000 0.00000
|
|
176 23H 0 0.00000 0.00000 0.39491 0.00000 0.00000
|
|
177 23H+1 0.00000 -0.15056 0.00000 0.00000 0.00000
|
|
178 23H-1 -0.15056 0.00000 0.00000 0.00000 -0.05007
|
|
179 23H+2 -0.02576 0.00000 0.00000 0.00000 -0.02255
|
|
180 23H-2 0.00000 -0.02576 0.00000 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00821 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00145 0.00000 0.00000
|
|
183 23H+4 0.00091 0.00000 0.00000 0.00000 0.00298
|
|
184 23H-4 0.00000 -0.00091 0.00000 0.00000 0.00000
|
|
185 23H+5 0.00000 -0.00032 0.00000 0.00000 0.00000
|
|
186 23H-5 0.00032 0.00000 0.00000 0.00000 -0.00075
|
|
187 3 H 1S 0.06537 0.00000 0.08323 0.00000 0.07232
|
|
188 2S -0.52298 0.00000 -0.47073 0.00000 -0.32198
|
|
189 3S 0.41409 0.00000 1.62568 0.00000 1.20660
|
|
190 4S -0.07872 0.00000 0.94221 0.00000 0.53642
|
|
191 5S 0.14309 0.00000 0.03643 0.00000 0.01297
|
|
192 6PX 0.00000 -0.00262 0.00000 0.01781 0.00000
|
|
193 6PY 0.00203 0.00000 0.00724 0.00000 0.04871
|
|
194 6PZ 0.00906 0.00000 -0.00181 0.00000 0.00013
|
|
195 7PX 0.00000 0.09019 0.00000 0.01734 0.00000
|
|
196 7PY 0.15444 0.00000 0.10904 0.00000 -0.02901
|
|
197 7PZ -0.15444 0.00000 -0.07788 0.00000 -0.00221
|
|
198 8PX 0.00000 -0.57159 0.00000 0.02743 0.00000
|
|
199 8PY -0.26842 0.00000 -1.15682 0.00000 -0.63088
|
|
200 8PZ 1.03773 0.00000 0.77992 0.00000 0.46211
|
|
201 9PX 0.00000 -0.10291 0.00000 -0.04182 0.00000
|
|
202 9PY -0.31372 0.00000 -0.67745 0.00000 -0.33192
|
|
203 9PZ 0.23901 0.00000 0.28422 0.00000 0.22968
|
|
204 10D 0 0.00830 0.00000 0.04341 0.00000 0.03362
|
|
205 10D+1 0.00000 0.02175 0.00000 0.04414 0.00000
|
|
206 10D-1 0.04623 0.00000 0.00094 0.00000 -0.00968
|
|
207 10D+2 0.05063 0.00000 0.03418 0.00000 0.14526
|
|
208 10D-2 0.00000 -0.05006 0.00000 -0.05880 0.00000
|
|
209 11D 0 0.11368 0.00000 -0.03787 0.00000 -0.05915
|
|
210 11D+1 0.00000 -0.05341 0.00000 -0.04787 0.00000
|
|
211 11D-1 -0.33063 0.00000 -0.23353 0.00000 -0.17897
|
|
212 11D+2 -0.07308 0.00000 -0.17878 0.00000 -0.24673
|
|
213 11D-2 0.00000 0.20059 0.00000 -0.00954 0.00000
|
|
214 12D 0 0.11239 0.00000 -0.06770 0.00000 0.03166
|
|
215 12D+1 0.00000 -0.07795 0.00000 -0.06938 0.00000
|
|
216 12D-1 -0.70430 0.00000 -0.54071 0.00000 -0.23176
|
|
217 12D+2 -0.13448 0.00000 -0.39771 0.00000 -0.16815
|
|
218 12D-2 0.00000 0.40020 0.00000 -0.04853 0.00000
|
|
219 13F 0 0.00849 0.00000 0.06022 0.00000 -0.01767
|
|
220 13F+1 0.00000 -0.08227 0.00000 0.39273 0.00000
|
|
221 13F-1 0.18251 0.00000 -0.02865 0.00000 0.02542
|
|
222 13F+2 0.22583 0.00000 0.05419 0.00000 0.11170
|
|
223 13F-2 0.00000 -0.01545 0.00000 0.02040 0.00000
|
|
224 13F+3 0.00000 -0.36537 0.00000 -0.13291 0.00000
|
|
225 13F-3 -0.03241 0.00000 -0.00301 0.00000 -0.17446
|
|
226 14F 0 -0.18928 0.00000 -0.12774 0.00000 -0.06669
|
|
227 14F+1 0.00000 0.09524 0.00000 -0.22236 0.00000
|
|
228 14F-1 -0.29543 0.00000 -0.05169 0.00000 -0.03773
|
|
229 14F+2 -0.37935 0.00000 -0.21535 0.00000 -0.16588
|
|
230 14F-2 0.00000 0.09664 0.00000 0.03052 0.00000
|
|
231 14F+3 0.00000 0.39915 0.00000 0.01934 0.00000
|
|
232 14F-3 0.04968 0.00000 0.10703 0.00000 0.16921
|
|
233 15G 0 0.18921 0.00000 -0.02023 0.00000 -0.27545
|
|
234 15G+1 0.00000 0.05484 0.00000 -0.09062 0.00000
|
|
235 15G-1 0.12397 0.00000 0.04097 0.00000 -0.13110
|
|
236 15G+2 -0.16305 0.00000 -0.02260 0.00000 0.38686
|
|
237 15G-2 0.00000 0.06310 0.00000 -0.33588 0.00000
|
|
238 15G+3 0.00000 -0.03510 0.00000 0.22349 0.00000
|
|
239 15G-3 -0.15104 0.00000 -0.00476 0.00000 0.30420
|
|
240 15G+4 0.07687 0.00000 0.06726 0.00000 -0.13759
|
|
241 15G-4 0.00000 0.09167 0.00000 0.19351 0.00000
|
|
242 4 H 1S -0.03269 0.05661 0.08323 0.00000 -0.03616
|
|
243 2S 0.26149 -0.45291 -0.47073 0.00000 0.16099
|
|
244 3S -0.20705 0.35862 1.62568 0.00000 -0.60330
|
|
245 4S 0.03936 -0.06817 0.94221 0.00000 -0.26821
|
|
246 5S -0.07154 0.12392 0.03643 0.00000 -0.00648
|
|
247 6PX -0.00201 0.00087 0.00627 -0.00890 -0.01905
|
|
248 6PY -0.00146 -0.00201 -0.00362 -0.01542 0.01572
|
|
249 6PZ -0.00453 0.00785 -0.00181 0.00000 -0.00007
|
|
250 7PX -0.02782 0.13838 0.09443 -0.00867 0.03858
|
|
251 7PY 0.10625 -0.02782 -0.05452 -0.01502 0.03781
|
|
252 7PZ 0.07722 -0.13375 -0.07788 0.00000 0.00111
|
|
253 8PX -0.13128 -0.34421 -1.00184 -0.01371 -0.06388
|
|
254 8PY -0.49580 -0.13128 0.57841 -0.02375 -0.74152
|
|
255 8PZ -0.51887 0.89870 0.77992 0.00000 -0.23105
|
|
256 9PX 0.09128 -0.26102 -0.58669 0.02091 -0.00780
|
|
257 9PY -0.15561 0.09128 0.33873 0.03622 -0.34544
|
|
258 9PZ -0.11951 0.20699 0.28422 0.00000 -0.11484
|
|
259 10D 0 -0.00415 0.00719 0.04341 0.00000 -0.01681
|
|
260 10D+1 -0.01060 0.04011 0.00081 -0.02207 -0.00413
|
|
261 10D-1 0.02787 -0.01060 -0.00047 -0.03822 -0.01683
|
|
262 10D+2 -0.02489 -0.04360 -0.01709 0.05092 0.02638
|
|
263 10D-2 -0.04360 0.02546 0.02960 0.02940 -0.06863
|
|
264 11D 0 -0.05684 0.09845 -0.03787 0.00000 0.02958
|
|
265 11D+1 0.12004 -0.26133 -0.20225 0.02394 0.04358
|
|
266 11D-1 -0.12272 0.12004 0.11677 0.04146 -0.10349
|
|
267 11D+2 0.13217 0.11850 0.08939 0.00827 0.11032
|
|
268 11D-2 0.11850 -0.00467 -0.15483 0.00477 0.20614
|
|
269 12D 0 -0.05619 0.09733 -0.06770 0.00000 -0.01583
|
|
270 12D+1 0.27122 -0.54771 -0.46827 0.03469 -0.01308
|
|
271 12D-1 -0.23453 0.27122 0.27035 0.06008 -0.25442
|
|
272 12D+2 0.26653 0.23152 0.19885 0.04203 0.30650
|
|
273 12D-2 0.23152 -0.00081 -0.34442 0.02427 0.27404
|
|
274 13F 0 -0.00425 0.00735 0.06022 0.00000 0.00884
|
|
275 13F+1 -0.11466 0.11632 -0.02481 -0.19636 -0.10188
|
|
276 13F-1 -0.01608 -0.11466 0.01433 -0.34011 -0.15103
|
|
277 13F+2 0.04487 -0.10448 -0.02710 -0.01767 -0.12946
|
|
278 13F-2 -0.10448 0.16551 0.04693 -0.01020 -0.13923
|
|
279 13F+3 0.31642 0.18268 0.00000 -0.13291 0.07001
|
|
280 13F-3 0.01621 -0.02807 -0.00301 0.00000 0.08723
|
|
281 14F 0 0.09464 -0.16392 -0.12774 0.00000 0.03335
|
|
282 14F+1 0.16917 -0.19777 -0.04476 0.11118 0.07178
|
|
283 14F-1 -0.00243 0.16917 0.02584 0.19257 0.08659
|
|
284 14F+2 -0.02236 0.20611 0.10767 -0.02643 0.15908
|
|
285 14F-2 0.20611 -0.26035 -0.18650 -0.01526 0.18762
|
|
286 14F+3 -0.34567 -0.19957 0.00000 0.01934 -0.20458
|
|
287 14F-3 -0.02484 0.04302 0.10703 0.00000 -0.08460
|
|
288 15G 0 -0.09461 0.16386 -0.02023 0.00000 0.13772
|
|
289 15G+1 -0.02993 0.10669 0.03548 0.04531 -0.08709
|
|
290 15G-1 0.07212 -0.02993 -0.02048 0.07848 -0.28195
|
|
291 15G+2 0.00657 0.09793 0.01130 0.29088 0.04989
|
|
292 15G-2 0.09793 -0.10651 -0.01957 0.16794 -0.19455
|
|
293 15G+3 0.03040 0.01755 0.00000 0.22349 -0.03958
|
|
294 15G-3 0.07552 -0.13080 -0.00476 0.00000 -0.15210
|
|
295 15G+4 -0.04953 -0.07298 -0.03363 0.16758 -0.02213
|
|
296 15G-4 0.07298 -0.03473 -0.05825 -0.09675 -0.06666
|
|
297 5 H 1S -0.03269 -0.05661 0.08323 0.00000 -0.03616
|
|
298 2S 0.26149 0.45291 -0.47073 0.00000 0.16099
|
|
299 3S -0.20705 -0.35862 1.62568 0.00000 -0.60330
|
|
300 4S 0.03936 0.06817 0.94221 0.00000 -0.26821
|
|
301 5S -0.07154 -0.12392 0.03643 0.00000 -0.00648
|
|
302 6PX 0.00201 0.00087 -0.00627 -0.00890 0.01905
|
|
303 6PY -0.00146 0.00201 -0.00362 0.01542 0.01572
|
|
304 6PZ -0.00453 -0.00785 -0.00181 0.00000 -0.00007
|
|
305 7PX 0.02782 0.13838 -0.09443 -0.00867 -0.03858
|
|
306 7PY 0.10625 0.02782 -0.05452 0.01502 0.03781
|
|
307 7PZ 0.07722 0.13375 -0.07788 0.00000 0.00111
|
|
308 8PX 0.13128 -0.34421 1.00184 -0.01371 0.06388
|
|
309 8PY -0.49580 0.13128 0.57841 0.02375 -0.74152
|
|
310 8PZ -0.51887 -0.89870 0.77992 0.00000 -0.23105
|
|
311 9PX -0.09128 -0.26102 0.58669 0.02091 0.00780
|
|
312 9PY -0.15561 -0.09128 0.33873 -0.03622 -0.34544
|
|
313 9PZ -0.11951 -0.20699 0.28422 0.00000 -0.11484
|
|
314 10D 0 -0.00415 -0.00719 0.04341 0.00000 -0.01681
|
|
315 10D+1 0.01060 0.04011 -0.00081 -0.02207 0.00413
|
|
316 10D-1 0.02787 0.01060 -0.00047 0.03822 -0.01683
|
|
317 10D+2 -0.02489 0.04360 -0.01709 -0.05092 0.02638
|
|
318 10D-2 0.04360 0.02546 -0.02960 0.02940 0.06863
|
|
319 11D 0 -0.05684 -0.09845 -0.03787 0.00000 0.02958
|
|
320 11D+1 -0.12004 -0.26133 0.20225 0.02394 -0.04358
|
|
321 11D-1 -0.12272 -0.12004 0.11677 -0.04146 -0.10349
|
|
322 11D+2 0.13217 -0.11850 0.08939 -0.00827 0.11032
|
|
323 11D-2 -0.11850 -0.00467 0.15483 0.00477 -0.20614
|
|
324 12D 0 -0.05619 -0.09733 -0.06770 0.00000 -0.01583
|
|
325 12D+1 -0.27122 -0.54771 0.46827 0.03469 0.01308
|
|
326 12D-1 -0.23453 -0.27122 0.27035 -0.06008 -0.25442
|
|
327 12D+2 0.26653 -0.23152 0.19885 -0.04203 0.30650
|
|
328 12D-2 -0.23152 -0.00081 0.34442 0.02427 -0.27404
|
|
329 13F 0 -0.00425 -0.00735 0.06022 0.00000 0.00884
|
|
330 13F+1 0.11466 0.11632 0.02481 -0.19636 0.10188
|
|
331 13F-1 -0.01608 0.11466 0.01433 0.34011 -0.15103
|
|
332 13F+2 0.04487 0.10448 -0.02710 0.01767 -0.12946
|
|
333 13F-2 0.10448 0.16551 -0.04693 -0.01020 0.13923
|
|
334 13F+3 -0.31642 0.18268 0.00000 -0.13291 -0.07001
|
|
335 13F-3 0.01621 0.02807 -0.00301 0.00000 0.08723
|
|
336 14F 0 0.09464 0.16392 -0.12774 0.00000 0.03335
|
|
337 14F+1 -0.16917 -0.19777 0.04476 0.11118 -0.07178
|
|
338 14F-1 -0.00243 -0.16917 0.02584 -0.19257 0.08659
|
|
339 14F+2 -0.02236 -0.20611 0.10767 0.02643 0.15908
|
|
340 14F-2 -0.20611 -0.26035 0.18650 -0.01526 -0.18762
|
|
341 14F+3 0.34567 -0.19957 0.00000 0.01934 0.20458
|
|
342 14F-3 -0.02484 -0.04302 0.10703 0.00000 -0.08460
|
|
343 15G 0 -0.09461 -0.16386 -0.02023 0.00000 0.13772
|
|
344 15G+1 0.02993 0.10669 -0.03548 0.04531 0.08709
|
|
345 15G-1 0.07212 0.02993 -0.02048 -0.07848 -0.28195
|
|
346 15G+2 0.00657 -0.09793 0.01130 -0.29088 0.04989
|
|
347 15G-2 -0.09793 -0.10651 0.01957 0.16794 0.19455
|
|
348 15G+3 -0.03040 0.01755 0.00000 0.22349 0.03958
|
|
349 15G-3 0.07552 0.13080 -0.00476 0.00000 -0.15210
|
|
350 15G+4 -0.04953 0.07298 -0.03363 -0.16758 -0.02213
|
|
351 15G-4 -0.07298 -0.03473 0.05825 -0.09675 0.06666
|
|
271 272 273 274 275
|
|
(E)--V (A2)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 12.72537 12.73977 12.76424 12.76424 12.79420
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.00615
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.04092
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.36036
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.76881
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 3.25287
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.59206
|
|
7 7PX 0.17950 0.00000 0.00000 0.04041 0.00000
|
|
8 7PY 0.00000 0.00000 0.04041 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00263
|
|
10 8PX -0.70936 0.00000 0.00000 -0.04933 0.00000
|
|
11 8PY 0.00000 0.00000 -0.04933 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.19440
|
|
13 9PX 0.24215 0.00000 0.00000 -0.41912 0.00000
|
|
14 9PY 0.00000 0.00000 -0.41912 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -1.84722
|
|
16 10PX -0.31547 0.00000 0.00000 0.03810 0.00000
|
|
17 10PY 0.00000 0.00000 0.03810 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.35076
|
|
19 11PX -0.00426 0.00000 0.00000 -0.05029 0.00000
|
|
20 11PY 0.00000 0.00000 -0.05029 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00877
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.17850
|
|
23 12D+1 0.11242 0.00000 0.00000 0.27542 0.00000
|
|
24 12D-1 0.00000 0.00000 0.27542 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.03388 0.00000 0.00000
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|
292 15G-2 0.27454 0.02789 0.02392 0.24373 -0.34588
|
|
293 15G+3 -0.02285 0.12697 0.26767 0.15454 0.00000
|
|
294 15G-3 0.26345 0.00000 -0.01125 0.01948 -0.08735
|
|
295 15G+4 0.06666 0.07483 0.04869 0.04778 -0.05017
|
|
296 15G-4 0.09910 -0.04320 -0.04778 0.00648 -0.08690
|
|
297 5 H 1S -0.06263 0.00000 0.00531 0.00920 -0.09576
|
|
298 2S 0.27885 0.00000 0.03483 0.06033 0.28668
|
|
299 3S -1.04494 0.00000 0.07113 0.12319 -1.35502
|
|
300 4S -0.46455 0.00000 -0.15616 -0.27047 -0.46968
|
|
301 5S -0.01123 0.00000 -0.00356 -0.00617 -0.04639
|
|
302 6PX 0.03771 0.00257 -0.01384 -0.03001 0.00063
|
|
303 6PY 0.01905 -0.00445 -0.01403 -0.01384 0.00036
|
|
304 6PZ -0.00011 0.00000 -0.01225 -0.02122 0.00760
|
|
305 7PX -0.00674 0.02588 0.03869 0.08705 0.05575
|
|
306 7PY -0.03858 -0.04482 0.04236 0.03869 0.03219
|
|
307 7PZ 0.00191 0.00000 0.04188 0.07253 0.01751
|
|
308 8PX -0.66776 -0.33116 -0.06840 0.20154 -0.62728
|
|
309 8PY 0.06388 0.57358 0.28052 -0.06840 -0.36216
|
|
310 8PZ -0.40020 0.00000 -0.23208 -0.40197 0.21021
|
|
311 9PX -0.33642 -0.12822 -0.07395 -0.06032 -0.29593
|
|
312 9PY 0.00780 0.22209 0.02508 -0.07395 -0.17086
|
|
313 9PZ -0.19890 0.00000 -0.08205 -0.14212 -0.01437
|
|
314 10D 0 -0.02911 0.00000 0.01946 0.03371 0.04084
|
|
315 10D+1 -0.01206 0.02951 -0.01790 -0.12619 0.05208
|
|
316 10D-1 0.00413 -0.05111 -0.10552 -0.01790 0.03007
|
|
317 10D+2 0.06863 -0.02869 0.02939 -0.00488 -0.01048
|
|
318 10D-2 0.10563 0.01657 -0.00488 0.02375 -0.01815
|
|
319 11D 0 0.05123 0.00000 -0.05624 -0.09741 0.05976
|
|
320 11D+1 -0.15381 -0.04240 -0.03816 0.01870 0.01801
|
|
321 11D-1 -0.04358 0.07343 0.06276 -0.03816 0.01040
|
|
322 11D+2 -0.20614 -0.12584 -0.10800 0.10908 -0.05527
|
|
323 11D-2 -0.12771 0.07265 0.10908 0.01795 -0.09573
|
|
324 12D 0 -0.02741 0.00000 -0.03552 -0.06152 0.09317
|
|
325 12D+1 -0.23932 -0.06786 -0.14570 -0.25177 0.10377
|
|
326 12D-1 0.01308 0.11754 -0.08353 -0.14570 0.05991
|
|
327 12D+2 -0.27404 -0.28209 -0.09495 0.09084 -0.15349
|
|
328 12D-2 -0.00993 0.16287 0.09084 0.00995 -0.26586
|
|
329 13F 0 0.01531 0.00000 0.03195 0.05534 0.16989
|
|
330 13F+1 -0.03340 0.15965 0.04452 -0.01080 0.05320
|
|
331 13F-1 0.10188 -0.27652 -0.06221 0.04452 0.03072
|
|
332 13F+2 0.13923 0.00660 0.03521 -0.00171 0.03400
|
|
333 13F-2 0.03132 -0.00381 -0.00171 0.03323 0.05888
|
|
334 13F+3 0.04042 0.18861 0.04552 -0.02628 0.00000
|
|
335 13F-3 0.15109 0.00000 -0.04127 -0.07149 0.05078
|
|
336 14F 0 0.05776 0.00000 0.02128 0.03685 -0.12096
|
|
337 14F+1 0.00371 -0.06753 -0.05119 -0.07500 0.01640
|
|
338 14F-1 -0.07178 0.11696 -0.01589 -0.05119 0.00947
|
|
339 14F+2 -0.18762 -0.06828 -0.04560 -0.03888 -0.01562
|
|
340 14F-2 -0.05756 0.03942 -0.03888 -0.09049 -0.02705
|
|
341 14F+3 -0.11812 -0.21236 -0.10157 0.05864 0.00000
|
|
342 14F-3 -0.14654 0.00000 0.05222 0.09045 -0.14674
|
|
343 15G 0 0.23855 0.00000 0.15463 0.26783 0.34364
|
|
344 15G+1 -0.18139 0.22754 -0.25601 0.07690 -0.04096
|
|
345 15G-1 0.08709 -0.39412 0.37251 -0.25601 -0.02365
|
|
346 15G+2 0.19455 -0.04831 0.27135 -0.02392 0.19970
|
|
347 15G-2 0.27454 0.02789 -0.02392 0.24373 0.34588
|
|
348 15G+3 -0.02285 0.12697 -0.26767 0.15454 0.00000
|
|
349 15G-3 -0.26345 0.00000 -0.01125 -0.01948 -0.08735
|
|
350 15G+4 -0.06666 -0.07483 0.04869 -0.04778 -0.05017
|
|
351 15G-4 0.09910 -0.04320 0.04778 0.00648 0.08690
|
|
276 277 278 279 280
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 12.90229 12.90229 12.94468 12.94468 12.96777
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.02108
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.08806
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.57513
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -4.19084
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 10.76806
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.93983
|
|
7 7PX 0.00000 0.13122 0.14253 0.00000 0.00000
|
|
8 7PY 0.13122 0.00000 0.00000 0.14253 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.04339
|
|
10 8PX 0.00000 -0.52058 -0.47206 0.00000 0.00000
|
|
11 8PY -0.52058 0.00000 0.00000 -0.47206 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.45238
|
|
13 9PX 0.00000 -0.76906 -1.59680 0.00000 0.00000
|
|
14 9PY -0.76906 0.00000 0.00000 -1.59680 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -2.67713
|
|
16 10PX 0.00000 -1.99714 -2.18555 0.00000 0.00000
|
|
17 10PY -1.99714 0.00000 0.00000 -2.18555 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.80112
|
|
19 11PX 0.00000 0.06369 -0.10156 0.00000 0.00000
|
|
20 11PY 0.06369 0.00000 0.00000 -0.10156 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.03226
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.11211
|
|
23 12D+1 0.00000 -0.33131 -0.08551 0.00000 0.00000
|
|
24 12D-1 -0.33131 0.00000 0.00000 -0.08551 0.00000
|
|
25 12D+2 -0.14915 0.00000 0.00000 -0.13261 0.00000
|
|
26 12D-2 0.00000 -0.14915 -0.13261 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.14697
|
|
28 13D+1 0.00000 0.60179 0.17484 0.00000 0.00000
|
|
29 13D-1 0.60179 0.00000 0.00000 0.17484 0.00000
|
|
30 13D+2 0.35974 0.00000 0.00000 0.30693 0.00000
|
|
31 13D-2 0.00000 0.35974 0.30693 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.25281
|
|
33 14D+1 0.00000 0.16611 0.88383 0.00000 0.00000
|
|
34 14D-1 0.16611 0.00000 0.00000 0.88383 0.00000
|
|
35 14D+2 1.28891 0.00000 0.00000 2.10609 0.00000
|
|
36 14D-2 0.00000 1.28891 2.10609 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.40326
|
|
38 15D+1 0.00000 -0.39540 0.53106 0.00000 0.00000
|
|
39 15D-1 -0.39540 0.00000 0.00000 0.53106 0.00000
|
|
40 15D+2 0.75967 0.00000 0.00000 0.95832 0.00000
|
|
41 15D-2 0.00000 0.75967 0.95832 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 -0.11610
|
|
43 16F+1 0.00000 0.13039 0.07794 0.00000 0.00000
|
|
44 16F-1 0.13039 0.00000 0.00000 0.07794 0.00000
|
|
45 16F+2 0.09633 0.00000 0.00000 0.11075 0.00000
|
|
46 16F-2 0.00000 0.09633 0.11075 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 0.07092
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.36150
|
|
50 17F+1 0.00000 -0.18718 -0.29150 0.00000 0.00000
|
|
51 17F-1 -0.18718 0.00000 0.00000 -0.29150 0.00000
|
|
52 17F+2 -0.48239 0.00000 0.00000 -0.67656 0.00000
|
|
53 17F-2 0.00000 -0.48239 -0.67656 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 -0.26114
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 1.52423
|
|
57 18F+1 0.00000 -1.02846 0.62032 0.00000 0.00000
|
|
58 18F-1 -1.02846 0.00000 0.00000 0.62032 0.00000
|
|
59 18F+2 -0.61183 0.00000 0.00000 -0.59793 0.00000
|
|
60 18F-2 0.00000 -0.61183 -0.59793 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 -1.09385
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.01621
|
|
64 19G+1 0.00000 -0.04586 -0.08554 0.00000 0.00000
|
|
65 19G-1 -0.04586 0.00000 0.00000 -0.08554 0.00000
|
|
66 19G+2 -0.02212 0.00000 0.00000 -0.00398 0.00000
|
|
67 19G-2 0.00000 -0.02212 -0.00398 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 0.05027
|
|
70 19G+4 0.00673 0.00000 0.00000 -0.07865 0.00000
|
|
71 19G-4 0.00000 -0.00673 0.07865 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 -0.07015
|
|
73 20G+1 0.00000 -0.02818 0.17154 0.00000 0.00000
|
|
74 20G-1 -0.02818 0.00000 0.00000 0.17154 0.00000
|
|
75 20G+2 0.12489 0.00000 0.00000 0.14181 0.00000
|
|
76 20G-2 0.00000 0.12489 0.14181 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 0.32850
|
|
79 20G+4 0.12119 0.00000 0.00000 0.50979 0.00000
|
|
80 20G-4 0.00000 -0.12119 -0.50979 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 -0.01233
|
|
82 21H+1 0.00000 -0.03016 0.17555 0.00000 0.00000
|
|
83 21H-1 -0.03016 0.00000 0.00000 0.17555 0.00000
|
|
84 21H+2 -0.07280 0.00000 0.00000 0.07045 0.00000
|
|
85 21H-2 0.00000 -0.07280 0.07045 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 -0.16361
|
|
88 21H+4 -0.10623 0.00000 0.00000 -0.15649 0.00000
|
|
89 21H-4 0.00000 0.10623 0.15649 0.00000 0.00000
|
|
90 21H+5 0.00000 0.07473 0.03778 0.00000 0.00000
|
|
91 21H-5 -0.07473 0.00000 0.00000 -0.03778 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00040
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 -0.00470
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00709
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 -0.05067
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.76306
|
|
97 6S 0.00000 0.00000 0.00000 0.00000 -2.21151
|
|
98 7S 0.00000 0.00000 0.00000 0.00000 -0.64755
|
|
99 8PX 0.00000 0.00109 -0.01008 0.00000 0.00000
|
|
100 8PY 0.00109 0.00000 0.00000 -0.01008 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00000 0.00000 0.01558
|
|
102 9PX 0.00000 -0.00005 0.01448 0.00000 0.00000
|
|
103 9PY -0.00005 0.00000 0.00000 0.01448 0.00000
|
|
104 9PZ 0.00000 0.00000 0.00000 0.00000 -0.02692
|
|
105 10PX 0.00000 0.01797 0.14370 0.00000 0.00000
|
|
106 10PY 0.01797 0.00000 0.00000 0.14370 0.00000
|
|
107 10PZ 0.00000 0.00000 0.00000 0.00000 -0.30715
|
|
108 11PX 0.00000 -0.23157 -0.23225 0.00000 0.00000
|
|
109 11PY -0.23157 0.00000 0.00000 -0.23225 0.00000
|
|
110 11PZ 0.00000 0.00000 0.00000 0.00000 0.74786
|
|
111 12PX 0.00000 1.05420 -0.17773 0.00000 0.00000
|
|
112 12PY 1.05420 0.00000 0.00000 -0.17773 0.00000
|
|
113 12PZ 0.00000 0.00000 0.00000 0.00000 1.33556
|
|
114 13PX 0.00000 0.04491 0.04780 0.00000 0.00000
|
|
115 13PY 0.04491 0.00000 0.00000 0.04780 0.00000
|
|
116 13PZ 0.00000 0.00000 0.00000 0.00000 0.04775
|
|
117 14D 0 0.00000 0.00000 0.00000 0.00000 -0.36325
|
|
118 14D+1 0.00000 -0.90361 0.01688 0.00000 0.00000
|
|
119 14D-1 -0.90361 0.00000 0.00000 0.01688 0.00000
|
|
120 14D+2 -0.02398 0.00000 0.00000 -0.06250 0.00000
|
|
121 14D-2 0.00000 -0.02398 -0.06250 0.00000 0.00000
|
|
122 15D 0 0.00000 0.00000 0.00000 0.00000 -0.49774
|
|
123 15D+1 0.00000 -0.16848 0.46268 0.00000 0.00000
|
|
124 15D-1 -0.16848 0.00000 0.00000 0.46268 0.00000
|
|
125 15D+2 0.07683 0.00000 0.00000 0.05048 0.00000
|
|
126 15D-2 0.00000 0.07683 0.05048 0.00000 0.00000
|
|
127 16D 0 0.00000 0.00000 0.00000 0.00000 0.19101
|
|
128 16D+1 0.00000 0.21623 -0.33986 0.00000 0.00000
|
|
129 16D-1 0.21623 0.00000 0.00000 -0.33986 0.00000
|
|
130 16D+2 -0.07291 0.00000 0.00000 -0.03363 0.00000
|
|
131 16D-2 0.00000 -0.07291 -0.03363 0.00000 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 0.00000 -0.07728
|
|
133 17D+1 0.00000 -0.12518 0.17746 0.00000 0.00000
|
|
134 17D-1 -0.12518 0.00000 0.00000 0.17746 0.00000
|
|
135 17D+2 0.04282 0.00000 0.00000 0.01845 0.00000
|
|
136 17D-2 0.00000 0.04282 0.01845 0.00000 0.00000
|
|
137 18F 0 0.00000 0.00000 0.00000 0.00000 0.01949
|
|
138 18F+1 0.00000 0.51094 0.03440 0.00000 0.00000
|
|
139 18F-1 0.51094 0.00000 0.00000 0.03440 0.00000
|
|
140 18F+2 0.00200 0.00000 0.00000 0.04920 0.00000
|
|
141 18F-2 0.00000 0.00200 0.04920 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.00000 0.05254
|
|
144 19F 0 0.00000 0.00000 0.00000 0.00000 0.07623
|
|
145 19F+1 0.00000 0.11351 -0.29126 0.00000 0.00000
|
|
146 19F-1 0.11351 0.00000 0.00000 -0.29126 0.00000
|
|
147 19F+2 -0.06475 0.00000 0.00000 -0.02429 0.00000
|
|
148 19F-2 0.00000 -0.06475 -0.02429 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 0.00000 -0.00706
|
|
151 20F 0 0.00000 0.00000 0.00000 0.00000 0.02441
|
|
152 20F+1 0.00000 -0.06811 0.09443 0.00000 0.00000
|
|
153 20F-1 -0.06811 0.00000 0.00000 0.09443 0.00000
|
|
154 20F+2 0.03336 0.00000 0.00000 0.00483 0.00000
|
|
155 20F-2 0.00000 0.03336 0.00483 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00000 -0.00167
|
|
158 21G 0 0.00000 0.00000 0.00000 0.00000 0.06607
|
|
159 21G+1 0.00000 -0.24266 0.04265 0.00000 0.00000
|
|
160 21G-1 -0.24266 0.00000 0.00000 0.04265 0.00000
|
|
161 21G+2 0.03599 0.00000 0.00000 -0.03645 0.00000
|
|
162 21G-2 0.00000 0.03599 -0.03645 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00000 -0.06087
|
|
165 21G+4 -0.00413 0.00000 0.00000 0.00028 0.00000
|
|
166 21G-4 0.00000 0.00413 -0.00028 0.00000 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 0.00000 -0.03763
|
|
168 22G+1 0.00000 0.05322 0.05599 0.00000 0.00000
|
|
169 22G-1 0.05322 0.00000 0.00000 0.05599 0.00000
|
|
170 22G+2 -0.00577 0.00000 0.00000 0.01383 0.00000
|
|
171 22G-2 0.00000 -0.00577 0.01383 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.00000 0.02623
|
|
174 22G+4 0.00368 0.00000 0.00000 -0.00186 0.00000
|
|
175 22G-4 0.00000 -0.00368 0.00186 0.00000 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 0.00000 -0.03256
|
|
177 23H+1 0.00000 0.05309 -0.03892 0.00000 0.00000
|
|
178 23H-1 0.05309 0.00000 0.00000 -0.03892 0.00000
|
|
179 23H+2 -0.01913 0.00000 0.00000 0.02589 0.00000
|
|
180 23H-2 0.00000 -0.01913 0.02589 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.00000 0.02109
|
|
183 23H+4 0.00089 0.00000 0.00000 0.00363 0.00000
|
|
184 23H-4 0.00000 -0.00089 -0.00363 0.00000 0.00000
|
|
185 23H+5 0.00000 -0.00070 -0.00059 0.00000 0.00000
|
|
186 23H-5 0.00070 0.00000 0.00000 0.00059 0.00000
|
|
187 3 H 1S 0.08485 0.00000 0.00000 0.08898 -0.15850
|
|
188 2S -0.55045 0.00000 0.00000 -0.71906 0.25077
|
|
189 3S 2.42746 0.00000 0.00000 3.91095 -3.55844
|
|
190 4S 1.72721 0.00000 0.00000 2.33979 -0.18295
|
|
191 5S -0.14885 0.00000 0.00000 -0.01292 -0.08505
|
|
192 6PX 0.00000 0.02018 -0.00240 0.00000 0.00000
|
|
193 6PY 0.00706 0.00000 0.00000 -0.00645 -0.04102
|
|
194 6PZ 0.03238 0.00000 0.00000 -0.01794 0.00739
|
|
195 7PX 0.00000 0.05088 0.00445 0.00000 0.00000
|
|
196 7PY 0.16067 0.00000 0.00000 0.16071 0.04942
|
|
197 7PZ 0.06207 0.00000 0.00000 -0.10321 -0.01696
|
|
198 8PX 0.00000 -0.69166 -0.93091 0.00000 0.00000
|
|
199 8PY -1.44874 0.00000 0.00000 -1.79576 1.05423
|
|
200 8PZ -0.28678 0.00000 0.00000 0.32095 0.08135
|
|
201 9PX 0.00000 -0.46812 -0.26509 0.00000 0.00000
|
|
202 9PY -0.81579 0.00000 0.00000 -0.97690 0.22275
|
|
203 9PZ 0.09451 0.00000 0.00000 0.32194 0.03249
|
|
204 10D 0 0.00323 0.00000 0.00000 0.01552 0.00766
|
|
205 10D+1 0.00000 0.01548 -0.05429 0.00000 0.00000
|
|
206 10D-1 0.05100 0.00000 0.00000 0.01336 0.05389
|
|
207 10D+2 0.03671 0.00000 0.00000 0.03589 -0.00997
|
|
208 10D-2 0.00000 -0.03265 -0.00280 0.00000 0.00000
|
|
209 11D 0 -0.12060 0.00000 0.00000 -0.21808 0.09919
|
|
210 11D+1 0.00000 -0.04679 -0.05974 0.00000 0.00000
|
|
211 11D-1 -0.10786 0.00000 0.00000 0.00671 -0.10025
|
|
212 11D+2 -0.24251 0.00000 0.00000 -0.27878 0.11469
|
|
213 11D-2 0.00000 0.18038 0.29360 0.00000 0.00000
|
|
214 12D 0 -0.18871 0.00000 0.00000 -0.35430 0.08635
|
|
215 12D+1 0.00000 -0.08808 -0.03785 0.00000 0.00000
|
|
216 12D-1 0.17616 0.00000 0.00000 -0.18728 -0.18992
|
|
217 12D+2 -0.55233 0.00000 0.00000 -0.35180 -0.02394
|
|
218 12D-2 0.00000 0.40176 0.44516 0.00000 0.00000
|
|
219 13F 0 0.24021 0.00000 0.00000 0.55385 0.46797
|
|
220 13F+1 0.00000 -0.67978 0.32750 0.00000 0.00000
|
|
221 13F-1 -0.03032 0.00000 0.00000 0.20692 0.21449
|
|
222 13F+2 -0.29556 0.00000 0.00000 -0.49449 -0.35906
|
|
223 13F-2 0.00000 -0.34333 0.20878 0.00000 0.00000
|
|
224 13F+3 0.00000 0.13410 -0.32072 0.00000 0.00000
|
|
225 13F-3 -0.24703 0.00000 0.00000 -0.24789 -0.17239
|
|
226 14F 0 -0.12162 0.00000 0.00000 -0.35798 -0.30763
|
|
227 14F+1 0.00000 0.40400 -0.14984 0.00000 0.00000
|
|
228 14F-1 0.10629 0.00000 0.00000 0.06393 -0.17220
|
|
229 14F+2 0.12415 0.00000 0.00000 0.25786 0.13198
|
|
230 14F-2 0.00000 0.22500 -0.05040 0.00000 0.00000
|
|
231 14F+3 0.00000 0.05789 0.35536 0.00000 0.00000
|
|
232 14F-3 0.32317 0.00000 0.00000 0.23252 0.11924
|
|
233 15G 0 0.17631 0.00000 0.00000 -0.07323 -0.04187
|
|
234 15G+1 0.00000 0.12069 0.07529 0.00000 0.00000
|
|
235 15G-1 0.11962 0.00000 0.00000 -0.04949 -0.10469
|
|
236 15G+2 -0.07480 0.00000 0.00000 0.09183 0.05161
|
|
237 15G-2 0.00000 0.03387 -0.01734 0.00000 0.00000
|
|
238 15G+3 0.00000 -0.07954 0.02725 0.00000 0.00000
|
|
239 15G-3 -0.03995 0.00000 0.00000 0.02590 0.12299
|
|
240 15G+4 0.03624 0.00000 0.00000 0.03459 -0.09570
|
|
241 15G-4 0.00000 -0.10091 -0.08071 0.00000 0.00000
|
|
242 4 H 1S -0.04242 0.07348 0.07706 -0.04449 -0.15850
|
|
243 2S 0.27523 -0.47670 -0.62272 0.35953 0.25077
|
|
244 3S -1.21373 2.10224 3.38698 -1.95547 -3.55844
|
|
245 4S -0.86360 1.49581 2.02632 -1.16990 -0.18295
|
|
246 5S 0.07443 -0.12891 -0.01119 0.00646 -0.08505
|
|
247 6PX 0.00568 0.01034 -0.00544 0.00175 -0.03552
|
|
248 6PY 0.01690 0.00568 0.00175 -0.00342 0.02051
|
|
249 6PZ -0.01619 0.02804 -0.01554 0.00897 0.00739
|
|
250 7PX -0.04754 0.13323 0.12164 -0.06766 0.04279
|
|
251 7PY 0.07833 -0.04754 -0.06766 0.04352 -0.02471
|
|
252 7PZ -0.03104 0.05376 -0.08938 0.05160 -0.01696
|
|
253 8PX 0.32783 -1.25947 -1.57955 0.37449 0.91299
|
|
254 8PY -0.88093 0.32783 0.37449 -1.14712 -0.52711
|
|
255 8PZ 0.14339 -0.24836 0.27795 -0.16048 0.08135
|
|
256 9PX 0.15055 -0.72887 -0.79895 0.30822 0.19291
|
|
257 9PY -0.55503 0.15055 0.30822 -0.44304 -0.11138
|
|
258 9PZ -0.04725 0.08184 0.27881 -0.16097 0.03249
|
|
259 10D 0 -0.00162 0.00280 0.01344 -0.00776 0.00766
|
|
260 10D+1 -0.01538 0.04212 -0.00355 -0.02929 0.04667
|
|
261 10D-1 0.02436 -0.01538 -0.02929 -0.03738 -0.02695
|
|
262 10D+2 -0.01531 -0.03003 -0.01675 0.00688 0.00499
|
|
263 10D-2 -0.03003 0.01937 0.02622 -0.01675 -0.00863
|
|
264 11D 0 0.06030 -0.10444 -0.18886 0.10904 0.09919
|
|
265 11D+1 0.02645 -0.09260 -0.00990 -0.02877 -0.08682
|
|
266 11D-1 -0.06206 0.02645 -0.02877 -0.04313 0.05012
|
|
267 11D+2 0.07466 0.18312 0.24785 0.15050 -0.05734
|
|
268 11D-2 0.18312 -0.13679 -0.13569 0.24785 0.09932
|
|
269 12D 0 0.09436 -0.16343 -0.30683 0.17715 0.08635
|
|
270 12D+1 -0.11442 0.11010 -0.14992 0.06471 -0.16448
|
|
271 12D-1 -0.02202 -0.11442 0.06471 -0.07521 0.09496
|
|
272 12D+2 0.16323 0.41313 0.34509 0.24592 0.01197
|
|
273 12D-2 0.41313 -0.31381 -0.15256 0.34509 -0.02073
|
|
274 13F 0 -0.12010 0.20803 0.47965 -0.27692 0.46797
|
|
275 13F+1 -0.28123 -0.19269 0.23706 0.05221 0.18576
|
|
276 13F-1 -0.51742 -0.28123 0.05221 0.29735 -0.10725
|
|
277 13F+2 -0.33139 -0.02068 0.30453 0.03296 0.17953
|
|
278 13F-2 -0.02068 -0.30750 -0.31868 0.30453 -0.31096
|
|
279 13F+3 -0.11614 -0.06705 0.16036 0.27775 0.00000
|
|
280 13F-3 0.12351 -0.21393 -0.21468 0.12394 -0.17239
|
|
281 14F 0 0.06081 -0.10532 -0.31002 0.17899 -0.30763
|
|
282 14F+1 0.12891 0.18072 0.01049 -0.09256 -0.14913
|
|
283 14F-1 0.32957 0.12891 -0.09256 -0.09639 0.08610
|
|
284 14F+2 0.19978 0.04367 -0.13348 0.02666 -0.06599
|
|
285 14F-2 0.04367 0.14936 0.18080 -0.13348 0.11430
|
|
286 14F+3 -0.05014 -0.02895 -0.17768 -0.30775 0.00000
|
|
287 14F-3 -0.16158 0.27987 0.20137 -0.11626 0.11924
|
|
288 15G 0 -0.08815 0.15269 -0.06342 0.03661 -0.04187
|
|
289 15G+1 0.00046 0.11989 -0.01829 0.05403 -0.09066
|
|
290 15G-1 0.12042 0.00046 0.05403 0.04409 0.05235
|
|
291 15G+2 0.00670 0.04705 -0.04727 0.00995 -0.02580
|
|
292 15G-2 0.04705 -0.04763 0.06454 -0.04727 0.04469
|
|
293 15G+3 0.06888 0.03977 -0.01363 -0.02360 0.00000
|
|
294 15G-3 0.01997 -0.03460 0.02243 -0.01295 0.12299
|
|
295 15G+4 0.08475 0.02800 0.01997 0.06918 0.04785
|
|
296 15G-4 -0.02800 -0.05241 -0.04612 -0.01997 0.08288
|
|
297 5 H 1S -0.04242 -0.07348 -0.07706 -0.04449 -0.15850
|
|
298 2S 0.27523 0.47670 0.62272 0.35953 0.25077
|
|
299 3S -1.21373 -2.10224 -3.38698 -1.95547 -3.55844
|
|
300 4S -0.86360 -1.49581 -2.02632 -1.16990 -0.18295
|
|
301 5S 0.07443 0.12891 0.01119 0.00646 -0.08505
|
|
302 6PX -0.00568 0.01034 -0.00544 -0.00175 0.03552
|
|
303 6PY 0.01690 -0.00568 -0.00175 -0.00342 0.02051
|
|
304 6PZ -0.01619 -0.02804 0.01554 0.00897 0.00739
|
|
305 7PX 0.04754 0.13323 0.12164 0.06766 -0.04279
|
|
306 7PY 0.07833 0.04754 0.06766 0.04352 -0.02471
|
|
307 7PZ -0.03104 -0.05376 0.08938 0.05160 -0.01696
|
|
308 8PX -0.32783 -1.25947 -1.57955 -0.37449 -0.91299
|
|
309 8PY -0.88093 -0.32783 -0.37449 -1.14712 -0.52711
|
|
310 8PZ 0.14339 0.24836 -0.27795 -0.16048 0.08135
|
|
311 9PX -0.15055 -0.72887 -0.79895 -0.30822 -0.19291
|
|
312 9PY -0.55503 -0.15055 -0.30822 -0.44304 -0.11138
|
|
313 9PZ -0.04725 -0.08184 -0.27881 -0.16097 0.03249
|
|
314 10D 0 -0.00162 -0.00280 -0.01344 -0.00776 0.00766
|
|
315 10D+1 0.01538 0.04212 -0.00355 0.02929 -0.04667
|
|
316 10D-1 0.02436 0.01538 0.02929 -0.03738 -0.02695
|
|
317 10D+2 -0.01531 0.03003 0.01675 0.00688 0.00499
|
|
318 10D-2 0.03003 0.01937 0.02622 0.01675 0.00863
|
|
319 11D 0 0.06030 0.10444 0.18886 0.10904 0.09919
|
|
320 11D+1 -0.02645 -0.09260 -0.00990 0.02877 0.08682
|
|
321 11D-1 -0.06206 -0.02645 0.02877 -0.04313 0.05012
|
|
322 11D+2 0.07466 -0.18312 -0.24785 0.15050 -0.05734
|
|
323 11D-2 -0.18312 -0.13679 -0.13569 -0.24785 -0.09932
|
|
324 12D 0 0.09436 0.16343 0.30683 0.17715 0.08635
|
|
325 12D+1 0.11442 0.11010 -0.14992 -0.06471 0.16448
|
|
326 12D-1 -0.02202 0.11442 -0.06471 -0.07521 0.09496
|
|
327 12D+2 0.16323 -0.41313 -0.34509 0.24592 0.01197
|
|
328 12D-2 -0.41313 -0.31381 -0.15256 -0.34509 0.02073
|
|
329 13F 0 -0.12010 -0.20803 -0.47965 -0.27692 0.46797
|
|
330 13F+1 0.28123 -0.19269 0.23706 -0.05221 -0.18576
|
|
331 13F-1 -0.51742 0.28123 -0.05221 0.29735 -0.10725
|
|
332 13F+2 -0.33139 0.02068 -0.30453 0.03296 0.17953
|
|
333 13F-2 0.02068 -0.30750 -0.31868 -0.30453 0.31096
|
|
334 13F+3 0.11614 -0.06705 0.16036 -0.27775 0.00000
|
|
335 13F-3 0.12351 0.21393 0.21468 0.12394 -0.17239
|
|
336 14F 0 0.06081 0.10532 0.31002 0.17899 -0.30763
|
|
337 14F+1 -0.12891 0.18072 0.01049 0.09256 0.14913
|
|
338 14F-1 0.32957 -0.12891 0.09256 -0.09639 0.08610
|
|
339 14F+2 0.19978 -0.04367 0.13348 0.02666 -0.06599
|
|
340 14F-2 -0.04367 0.14936 0.18080 0.13348 -0.11430
|
|
341 14F+3 0.05014 -0.02895 -0.17768 0.30775 0.00000
|
|
342 14F-3 -0.16158 -0.27987 -0.20137 -0.11626 0.11924
|
|
343 15G 0 -0.08815 -0.15269 0.06342 0.03661 -0.04187
|
|
344 15G+1 -0.00046 0.11989 -0.01829 -0.05403 0.09066
|
|
345 15G-1 0.12042 -0.00046 -0.05403 0.04409 0.05235
|
|
346 15G+2 0.00670 -0.04705 0.04727 0.00995 -0.02580
|
|
347 15G-2 -0.04705 -0.04763 0.06454 0.04727 -0.04469
|
|
348 15G+3 -0.06888 0.03977 -0.01363 0.02360 0.00000
|
|
349 15G-3 0.01997 0.03460 -0.02243 -0.01295 0.12299
|
|
350 15G+4 0.08475 -0.02800 -0.01997 0.06918 0.04785
|
|
351 15G-4 0.02800 -0.05241 -0.04612 0.01997 -0.08288
|
|
281 282 283 284 285
|
|
(A2)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 13.01308 13.09043 13.09043 13.17934 13.31954
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00123 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.01623 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.66173 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 3.83548 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 1.13200 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 2.52401 0.00000
|
|
7 7PX 0.00000 -0.40078 0.00000 0.00000 0.07073
|
|
8 7PY 0.00000 0.00000 0.40078 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.75525 0.00000
|
|
10 8PX 0.00000 1.66657 0.00000 0.00000 -0.17235
|
|
11 8PY 0.00000 0.00000 -1.66657 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -2.88282 0.00000
|
|
13 9PX 0.00000 3.82551 0.00000 0.00000 -0.80009
|
|
14 9PY 0.00000 0.00000 -3.82551 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 4.88009 0.00000
|
|
16 10PX 0.00000 2.50545 0.00000 0.00000 -0.94055
|
|
17 10PY 0.00000 0.00000 -2.50545 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 3.80998 0.00000
|
|
19 11PX 0.00000 0.19734 0.00000 0.00000 -0.09753
|
|
20 11PY 0.00000 0.00000 -0.19734 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.18930 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 1.31073 0.00000
|
|
23 12D+1 0.00000 0.95141 0.00000 0.00000 -0.07524
|
|
24 12D-1 0.00000 0.00000 -0.95141 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.72492 0.00000 0.00000
|
|
26 12D-2 0.00000 0.72492 0.00000 0.00000 -0.22579
|
|
27 13D 0 0.00000 0.00000 0.00000 -2.36412 0.00000
|
|
28 13D+1 0.00000 -1.74817 0.00000 0.00000 0.09797
|
|
29 13D-1 0.00000 0.00000 1.74817 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 1.59560 0.00000 0.00000
|
|
31 13D-2 0.00000 -1.59560 0.00000 0.00000 0.33364
|
|
32 14D 0 0.00000 0.00000 0.00000 2.15461 0.00000
|
|
33 14D+1 0.00000 -0.06643 0.00000 0.00000 -0.13183
|
|
34 14D-1 0.00000 0.00000 0.06643 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.36809 0.00000 0.00000
|
|
36 14D-2 0.00000 -0.36809 0.00000 0.00000 -0.01496
|
|
37 15D 0 0.00000 0.00000 0.00000 1.03162 0.00000
|
|
38 15D+1 0.00000 -0.05152 0.00000 0.00000 0.40875
|
|
39 15D-1 0.00000 0.00000 0.05152 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.29336 0.00000 0.00000
|
|
41 15D-2 0.00000 -0.29336 0.00000 0.00000 0.42808
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.08314 0.00000
|
|
43 16F+1 0.00000 -0.28567 0.00000 0.00000 -0.06802
|
|
44 16F-1 0.00000 0.00000 0.28567 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.16335 0.00000 0.00000
|
|
46 16F-2 0.00000 -0.16335 0.00000 0.00000 -0.03942
|
|
47 16F+3 -0.09967 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 -0.00577 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 -0.01073 0.00000
|
|
50 17F+1 0.00000 0.38212 0.00000 0.00000 0.23634
|
|
51 17F-1 0.00000 0.00000 -0.38212 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 -0.74574 0.00000 0.00000
|
|
53 17F-2 0.00000 0.74574 0.00000 0.00000 0.11638
|
|
54 17F+3 0.33898 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 -0.32021 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.17805 0.00000
|
|
57 18F+1 0.00000 0.28553 0.00000 0.00000 0.40680
|
|
58 18F-1 0.00000 0.00000 -0.28553 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.19665 0.00000 0.00000
|
|
60 18F-2 0.00000 -0.19665 0.00000 0.00000 -0.16505
|
|
61 18F+3 -0.09685 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.49376 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.23771 0.00000
|
|
64 19G+1 0.00000 -0.24351 0.00000 0.00000 0.12697
|
|
65 19G-1 0.00000 0.00000 0.24351 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.03706 0.00000 0.00000
|
|
67 19G-2 0.00000 -0.03706 0.00000 0.00000 0.12133
|
|
68 19G+3 -0.02635 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.02011 0.00000
|
|
70 19G+4 0.00000 0.00000 -0.01626 0.00000 0.00000
|
|
71 19G-4 0.00000 -0.01626 0.00000 0.00000 0.03624
|
|
72 20G 0 0.00000 0.00000 0.00000 0.88236 0.00000
|
|
73 20G+1 0.00000 0.67251 0.00000 0.00000 -0.07932
|
|
74 20G-1 0.00000 0.00000 -0.67251 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.12746 0.00000 0.00000
|
|
76 20G-2 0.00000 -0.12746 0.00000 0.00000 -0.46995
|
|
77 20G+3 -0.24726 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 -0.43426 0.00000
|
|
79 20G+4 0.00000 0.00000 -0.00993 0.00000 0.00000
|
|
80 20G-4 0.00000 -0.00993 0.00000 0.00000 0.08297
|
|
81 21H 0 0.00000 0.00000 0.00000 0.19886 0.00000
|
|
82 21H+1 0.00000 0.11532 0.00000 0.00000 -0.07647
|
|
83 21H-1 0.00000 0.00000 -0.11532 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.04250 0.00000 0.00000
|
|
85 21H-2 0.00000 -0.04250 0.00000 0.00000 0.09865
|
|
86 21H+3 -0.02256 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.13101 0.00000
|
|
88 21H+4 0.00000 0.00000 -0.02461 0.00000 0.00000
|
|
89 21H-4 0.00000 -0.02461 0.00000 0.00000 -0.15819
|
|
90 21H+5 0.00000 0.15250 0.00000 0.00000 0.02144
|
|
91 21H-5 0.00000 0.00000 0.15250 0.00000 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.00906 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 -0.02297 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.17603 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.29489 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 1.52899 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 -3.87833 0.00000
|
|
98 7S 0.00000 0.00000 0.00000 -2.09449 0.00000
|
|
99 8PX 0.00000 -0.00807 0.00000 0.00000 -0.00363
|
|
100 8PY 0.00000 0.00000 0.00807 0.00000 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00000 0.03644 0.00000
|
|
102 9PX 0.00000 0.01143 0.00000 0.00000 0.00427
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103 9PY 0.00000 0.00000 -0.01143 0.00000 0.00000
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104 9PZ 0.00000 0.00000 0.00000 -0.07537 0.00000
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105 10PX 0.00000 0.10200 0.00000 0.00000 0.04294
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106 10PY 0.00000 0.00000 -0.10200 0.00000 0.00000
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107 10PZ 0.00000 0.00000 0.00000 -0.88367 0.00000
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108 11PX 0.00000 -0.02041 0.00000 0.00000 -0.06581
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109 11PY 0.00000 0.00000 0.02041 0.00000 0.00000
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110 11PZ 0.00000 0.00000 0.00000 1.53528 0.00000
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111 12PX 0.00000 -0.60392 0.00000 0.00000 -0.13592
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112 12PY 0.00000 0.00000 0.60392 0.00000 0.00000
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113 12PZ 0.00000 0.00000 0.00000 2.97421 0.00000
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114 13PX 0.00000 -0.02262 0.00000 0.00000 0.00619
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115 13PY 0.00000 0.00000 0.02262 0.00000 0.00000
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116 13PZ 0.00000 0.00000 0.00000 0.29137 0.00000
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117 14D 0 0.00000 0.00000 0.00000 -1.00068 0.00000
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118 14D+1 0.00000 0.50918 0.00000 0.00000 0.05650
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119 14D-1 0.00000 0.00000 -0.50918 0.00000 0.00000
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120 14D+2 0.00000 0.00000 -0.00695 0.00000 0.00000
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121 14D-2 0.00000 0.00695 0.00000 0.00000 -0.01872
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122 15D 0 0.00000 0.00000 0.00000 -1.55850 0.00000
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123 15D+1 0.00000 0.43520 0.00000 0.00000 0.13794
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124 15D-1 0.00000 0.00000 -0.43520 0.00000 0.00000
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125 15D+2 0.00000 0.00000 -0.02089 0.00000 0.00000
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126 15D-2 0.00000 0.02089 0.00000 0.00000 0.11953
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127 16D 0 0.00000 0.00000 0.00000 0.63627 0.00000
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128 16D+1 0.00000 -0.37739 0.00000 0.00000 -0.10473
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129 16D-1 0.00000 0.00000 0.37739 0.00000 0.00000
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130 16D+2 0.00000 0.00000 0.02057 0.00000 0.00000
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131 16D-2 0.00000 -0.02057 0.00000 0.00000 -0.11254
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132 17D 0 0.00000 0.00000 0.00000 -0.20922 0.00000
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133 17D+1 0.00000 0.19102 0.00000 0.00000 0.05618
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134 17D-1 0.00000 0.00000 -0.19102 0.00000 0.00000
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135 17D+2 0.00000 0.00000 -0.01204 0.00000 0.00000
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136 17D-2 0.00000 0.01204 0.00000 0.00000 0.06255
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137 18F 0 0.00000 0.00000 0.00000 0.19803 0.00000
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138 18F+1 0.00000 -0.34817 0.00000 0.00000 0.02714
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|
139 18F-1 0.00000 0.00000 0.34817 0.00000 0.00000
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|
140 18F+2 0.00000 0.00000 0.03668 0.00000 0.00000
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|
141 18F-2 0.00000 -0.03668 0.00000 0.00000 0.00970
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142 18F+3 -0.01262 0.00000 0.00000 0.00000 0.00000
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143 18F-3 0.00000 0.00000 0.00000 -0.05188 0.00000
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|
144 19F 0 0.00000 0.00000 0.00000 0.74564 0.00000
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145 19F+1 0.00000 -0.36313 0.00000 0.00000 -0.09337
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146 19F-1 0.00000 0.00000 0.36313 0.00000 0.00000
|
|
147 19F+2 0.00000 0.00000 -0.00373 0.00000 0.00000
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|
148 19F-2 0.00000 0.00373 0.00000 0.00000 -0.15347
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|
149 19F+3 0.03873 0.00000 0.00000 0.00000 0.00000
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150 19F-3 0.00000 0.00000 0.00000 0.02603 0.00000
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151 20F 0 0.00000 0.00000 0.00000 -0.06655 0.00000
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152 20F+1 0.00000 0.13420 0.00000 0.00000 0.03744
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153 20F-1 0.00000 0.00000 -0.13420 0.00000 0.00000
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154 20F+2 0.00000 0.00000 0.00102 0.00000 0.00000
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|
155 20F-2 0.00000 -0.00102 0.00000 0.00000 0.07523
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|
156 20F+3 -0.02202 0.00000 0.00000 0.00000 0.00000
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|
157 20F-3 0.00000 0.00000 0.00000 -0.00852 0.00000
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158 21G 0 0.00000 0.00000 0.00000 -0.16732 0.00000
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|
159 21G+1 0.00000 0.34383 0.00000 0.00000 -0.01944
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|
160 21G-1 0.00000 0.00000 -0.34383 0.00000 0.00000
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|
161 21G+2 0.00000 0.00000 -0.02787 0.00000 0.00000
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|
162 21G-2 0.00000 0.02787 0.00000 0.00000 0.10517
|
|
163 21G+3 -0.02474 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.03429 0.00000
|
|
165 21G+4 0.00000 0.00000 0.01057 0.00000 0.00000
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|
166 21G-4 0.00000 0.01057 0.00000 0.00000 -0.00289
|
|
167 22G 0 0.00000 0.00000 0.00000 -0.15786 0.00000
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|
168 22G+1 0.00000 0.00381 0.00000 0.00000 0.02103
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|
169 22G-1 0.00000 0.00000 -0.00381 0.00000 0.00000
|
|
170 22G+2 0.00000 0.00000 0.01125 0.00000 0.00000
|
|
171 22G-2 0.00000 -0.01125 0.00000 0.00000 -0.01061
|
|
172 22G+3 0.00500 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 -0.01965 0.00000
|
|
174 22G+4 0.00000 0.00000 -0.00680 0.00000 0.00000
|
|
175 22G-4 0.00000 -0.00680 0.00000 0.00000 0.00193
|
|
176 23H 0 0.00000 0.00000 0.00000 0.02243 0.00000
|
|
177 23H+1 0.00000 -0.15081 0.00000 0.00000 -0.00272
|
|
178 23H-1 0.00000 0.00000 0.15081 0.00000 0.00000
|
|
179 23H+2 0.00000 0.00000 -0.00255 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00255 0.00000 0.00000 -0.06907
|
|
181 23H+3 0.02692 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
183 23H+4 0.00000 0.00000 -0.00720 0.00000 0.00000
|
|
184 23H-4 0.00000 -0.00720 0.00000 0.00000 0.00116
|
|
185 23H+5 0.00000 0.00077 0.00000 0.00000 -0.00147
|
|
186 23H-5 0.00000 0.00000 0.00077 0.00000 0.00000
|
|
187 3 H 1S 0.00000 0.00000 0.23892 -0.14866 0.00000
|
|
188 2S 0.00000 0.00000 -1.28351 0.71559 0.00000
|
|
189 3S 0.00000 0.00000 4.32312 0.27291 0.00000
|
|
190 4S 0.00000 0.00000 3.63793 -0.46736 0.00000
|
|
191 5S 0.00000 0.00000 0.07034 -0.13392 0.00000
|
|
192 6PX 0.01863 0.00625 0.00000 0.00000 -0.00578
|
|
193 6PY 0.00000 0.00000 0.01166 -0.00956 0.00000
|
|
194 6PZ 0.00000 0.00000 -0.02444 0.00666 0.00000
|
|
195 7PX 0.02173 -0.03755 0.00000 0.00000 0.02137
|
|
196 7PY 0.00000 0.00000 0.37639 -0.20266 0.00000
|
|
197 7PZ 0.00000 0.00000 -0.09272 0.09261 0.00000
|
|
198 8PX 0.14113 -0.07726 0.00000 0.00000 0.09706
|
|
199 8PY 0.00000 0.00000 -3.03575 0.33658 0.00000
|
|
200 8PZ 0.00000 0.00000 0.59176 -0.87184 0.00000
|
|
201 9PX -0.01056 -0.05335 0.00000 0.00000 -0.02883
|
|
202 9PY 0.00000 0.00000 -2.31413 0.39331 0.00000
|
|
203 9PZ 0.00000 0.00000 0.63603 -0.64972 0.00000
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|
204 10D 0 0.00000 0.00000 0.00831 0.07406 0.00000
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|
205 10D+1 -0.12990 -0.03075 0.00000 0.00000 -0.18899
|
|
206 10D-1 0.00000 0.00000 0.08226 -0.01924 0.00000
|
|
207 10D+2 0.00000 0.00000 0.10007 -0.09226 0.00000
|
|
208 10D-2 -0.00470 -0.03351 0.00000 0.00000 0.06776
|
|
209 11D 0 0.00000 0.00000 -0.35391 -0.09439 0.00000
|
|
210 11D+1 0.10733 -0.01804 0.00000 0.00000 0.10945
|
|
211 11D-1 0.00000 0.00000 -0.26416 0.29499 0.00000
|
|
212 11D+2 0.00000 0.00000 -0.55410 0.17069 0.00000
|
|
213 11D-2 -0.09933 0.01916 0.00000 0.00000 -0.12518
|
|
214 12D 0 0.00000 0.00000 -0.85443 -0.11020 0.00000
|
|
215 12D+1 -0.04160 -0.02214 0.00000 0.00000 -0.03459
|
|
216 12D-1 0.00000 0.00000 -0.59324 0.80716 0.00000
|
|
217 12D+2 0.00000 0.00000 -1.27703 0.39781 0.00000
|
|
218 12D-2 -0.07716 -0.08375 0.00000 0.00000 -0.00372
|
|
219 13F 0 0.00000 0.00000 -0.06010 -0.04065 0.00000
|
|
220 13F+1 0.32948 -0.24592 0.00000 0.00000 -0.20086
|
|
221 13F-1 0.00000 0.00000 -0.32171 -0.25305 0.00000
|
|
222 13F+2 0.00000 0.00000 0.32708 -0.18450 0.00000
|
|
223 13F-2 0.32564 -0.00257 0.00000 0.00000 0.07292
|
|
224 13F+3 -0.16711 0.16083 0.00000 0.00000 0.02870
|
|
225 13F-3 0.00000 0.00000 -0.24349 0.16674 0.00000
|
|
226 14F 0 0.00000 0.00000 -0.22045 0.20585 0.00000
|
|
227 14F+1 -0.21688 0.10677 0.00000 0.00000 0.13272
|
|
228 14F-1 0.00000 0.00000 0.60270 0.26685 0.00000
|
|
229 14F+2 0.00000 0.00000 -0.45972 0.40547 0.00000
|
|
230 14F-2 -0.18964 0.03268 0.00000 0.00000 0.01606
|
|
231 14F+3 0.02742 -0.19848 0.00000 0.00000 -0.06682
|
|
232 14F-3 0.00000 0.00000 0.56096 -0.29543 0.00000
|
|
233 15G 0 0.00000 0.00000 0.04866 -0.09399 0.00000
|
|
234 15G+1 -0.28536 -0.15244 0.00000 0.00000 0.16498
|
|
235 15G-1 0.00000 0.00000 0.12402 0.01199 0.00000
|
|
236 15G+2 0.00000 0.00000 0.00016 0.03488 0.00000
|
|
237 15G-2 0.21259 -0.02613 0.00000 0.00000 -0.29905
|
|
238 15G+3 -0.13378 0.10105 0.00000 0.00000 0.21891
|
|
239 15G-3 0.00000 0.00000 0.10673 -0.06892 0.00000
|
|
240 15G+4 0.00000 0.00000 0.16290 -0.06319 0.00000
|
|
241 15G-4 -0.16088 0.01806 0.00000 0.00000 0.25139
|
|
242 4 H 1S 0.00000 -0.20691 -0.11946 -0.14866 0.07123
|
|
243 2S 0.00000 1.11155 0.64175 0.71559 -0.03835
|
|
244 3S 0.00000 -3.74393 -2.16156 0.27291 0.70840
|
|
245 4S 0.00000 -3.15054 -1.81897 -0.46736 0.99706
|
|
246 5S 0.00000 -0.06092 -0.03517 -0.13392 0.01277
|
|
247 6PX -0.00932 -0.00718 -0.00775 -0.00828 0.02296
|
|
248 6PY -0.01614 0.00775 -0.00177 0.00478 -0.01659
|
|
249 6PZ 0.00000 0.02117 0.01222 0.00666 0.00052
|
|
250 7PX -0.01087 -0.29168 -0.14672 -0.17551 -0.05850
|
|
251 7PY -0.01882 0.14672 0.12226 0.10133 0.04611
|
|
252 7PZ 0.00000 0.08029 0.04636 0.09261 0.04413
|
|
253 8PX -0.07056 2.25750 1.34797 0.29149 -0.05501
|
|
254 8PY -0.12222 -1.34797 -0.70100 -0.16829 0.08780
|
|
255 8PZ 0.00000 -0.51248 -0.29588 -0.87184 0.40930
|
|
256 9PX 0.00528 1.72226 1.02515 0.34062 -0.30801
|
|
257 9PY 0.00915 -1.02515 -0.53852 -0.19666 0.16119
|
|
258 9PZ 0.00000 -0.55082 -0.31802 -0.64972 0.12070
|
|
259 10D 0 0.00000 -0.00719 -0.00415 0.07406 0.16684
|
|
260 10D+1 0.06495 -0.06938 -0.02231 -0.01666 0.09987
|
|
261 10D-1 0.11249 0.02231 0.04363 0.00962 -0.16678
|
|
262 10D+2 0.00407 0.02882 0.05015 0.04613 0.10470
|
|
263 10D-2 0.00235 -0.08343 -0.02882 -0.07990 -0.11359
|
|
264 11D 0 0.00000 0.30650 0.17696 -0.09439 -0.07731
|
|
265 11D+1 -0.05367 0.19361 0.12219 0.25546 -0.20211
|
|
266 11D-1 -0.09295 -0.12219 -0.05251 -0.14749 0.17988
|
|
267 11D+2 0.08602 -0.23164 -0.15289 -0.08535 -0.09141
|
|
268 11D-2 0.04967 0.42036 0.23164 0.14782 0.03314
|
|
269 12D 0 0.00000 0.73996 0.42721 -0.11020 -0.10027
|
|
270 12D+1 0.02080 0.43940 0.26647 0.69902 -0.18501
|
|
271 12D-1 0.03602 -0.26647 -0.13170 -0.40358 0.08685
|
|
272 12D+2 0.06683 -0.58924 -0.25645 -0.19890 -0.00387
|
|
273 12D-2 0.03858 0.93684 0.58924 0.34451 0.00299
|
|
274 13F 0 0.00000 0.05205 0.03005 -0.04065 0.36235
|
|
275 13F+1 -0.16474 0.17980 0.24579 -0.21915 -0.19782
|
|
276 13F-1 -0.28534 -0.24579 0.10401 0.12653 -0.00175
|
|
277 13F+2 -0.28201 0.14052 0.08369 0.09225 -0.03217
|
|
278 13F-2 -0.16282 -0.24595 -0.14052 -0.15978 0.12864
|
|
279 13F+3 -0.16711 -0.08041 0.13928 0.00000 -0.01435
|
|
280 13F-3 0.00000 0.21087 0.12174 0.16674 0.34814
|
|
281 14F 0 0.00000 0.19092 0.11023 0.20585 -0.32098
|
|
282 14F+1 0.10844 -0.42533 -0.30721 0.23110 0.12637
|
|
283 14F-1 0.18782 0.30721 0.07060 -0.13343 0.00366
|
|
284 14F+2 0.16423 -0.18491 -0.13944 -0.20274 0.08122
|
|
285 14F-2 0.09482 0.35296 0.18491 0.35115 -0.12462
|
|
286 14F+3 0.02742 0.09924 -0.17189 0.00000 0.03341
|
|
287 14F-3 0.00000 -0.48581 -0.28048 -0.29543 -0.18924
|
|
288 15G 0 0.00000 -0.04214 -0.02433 -0.09399 -0.21550
|
|
289 15G+1 0.14268 -0.13112 0.01231 0.01038 0.12196
|
|
290 15G-1 0.24713 -0.01231 0.14533 -0.00599 0.02484
|
|
291 15G+2 -0.18411 -0.01125 0.01964 -0.01744 -0.15263
|
|
292 15G-2 -0.10629 -0.00665 0.01125 0.03020 -0.03469
|
|
293 15G+3 -0.13378 -0.05052 0.08751 0.00000 -0.10945
|
|
294 15G-3 0.00000 -0.09243 -0.05336 -0.06892 -0.10295
|
|
295 15G+4 -0.13933 0.06272 0.05427 0.03159 -0.11937
|
|
296 15G-4 0.08044 0.12669 0.06272 0.05472 0.04462
|
|
297 5 H 1S 0.00000 0.20691 -0.11946 -0.14866 -0.07123
|
|
298 2S 0.00000 -1.11155 0.64175 0.71559 0.03835
|
|
299 3S 0.00000 3.74393 -2.16156 0.27291 -0.70840
|
|
300 4S 0.00000 3.15054 -1.81897 -0.46736 -0.99706
|
|
301 5S 0.00000 0.06092 -0.03517 -0.13392 -0.01277
|
|
302 6PX -0.00932 -0.00718 0.00775 0.00828 0.02296
|
|
303 6PY 0.01614 -0.00775 -0.00177 0.00478 0.01659
|
|
304 6PZ 0.00000 -0.02117 0.01222 0.00666 -0.00052
|
|
305 7PX -0.01087 -0.29168 0.14672 0.17551 -0.05850
|
|
306 7PY 0.01882 -0.14672 0.12226 0.10133 -0.04611
|
|
307 7PZ 0.00000 -0.08029 0.04636 0.09261 -0.04413
|
|
308 8PX -0.07056 2.25750 -1.34797 -0.29149 -0.05501
|
|
309 8PY 0.12222 1.34797 -0.70100 -0.16829 -0.08780
|
|
310 8PZ 0.00000 0.51248 -0.29588 -0.87184 -0.40930
|
|
311 9PX 0.00528 1.72226 -1.02515 -0.34062 -0.30801
|
|
312 9PY -0.00915 1.02515 -0.53852 -0.19666 -0.16119
|
|
313 9PZ 0.00000 0.55082 -0.31802 -0.64972 -0.12070
|
|
314 10D 0 0.00000 0.00719 -0.00415 0.07406 -0.16684
|
|
315 10D+1 0.06495 -0.06938 0.02231 0.01666 0.09987
|
|
316 10D-1 -0.11249 -0.02231 0.04363 0.00962 0.16678
|
|
317 10D+2 -0.00407 -0.02882 0.05015 0.04613 -0.10470
|
|
318 10D-2 0.00235 -0.08343 0.02882 0.07990 -0.11359
|
|
319 11D 0 0.00000 -0.30650 0.17696 -0.09439 0.07731
|
|
320 11D+1 -0.05367 0.19361 -0.12219 -0.25546 -0.20211
|
|
321 11D-1 0.09295 0.12219 -0.05251 -0.14749 -0.17988
|
|
322 11D+2 -0.08602 0.23164 -0.15289 -0.08535 0.09141
|
|
323 11D-2 0.04967 0.42036 -0.23164 -0.14782 0.03314
|
|
324 12D 0 0.00000 -0.73996 0.42721 -0.11020 0.10027
|
|
325 12D+1 0.02080 0.43940 -0.26647 -0.69902 -0.18501
|
|
326 12D-1 -0.03602 0.26647 -0.13170 -0.40358 -0.08685
|
|
327 12D+2 -0.06683 0.58924 -0.25645 -0.19890 0.00387
|
|
328 12D-2 0.03858 0.93684 -0.58924 -0.34451 0.00299
|
|
329 13F 0 0.00000 -0.05205 0.03005 -0.04065 -0.36235
|
|
330 13F+1 -0.16474 0.17980 -0.24579 0.21915 -0.19782
|
|
331 13F-1 0.28534 0.24579 0.10401 0.12653 0.00175
|
|
332 13F+2 0.28201 -0.14052 0.08369 0.09225 0.03217
|
|
333 13F-2 -0.16282 -0.24595 0.14052 0.15978 0.12864
|
|
334 13F+3 -0.16711 -0.08041 -0.13928 0.00000 -0.01435
|
|
335 13F-3 0.00000 -0.21087 0.12174 0.16674 -0.34814
|
|
336 14F 0 0.00000 -0.19092 0.11023 0.20585 0.32098
|
|
337 14F+1 0.10844 -0.42533 0.30721 -0.23110 0.12637
|
|
338 14F-1 -0.18782 -0.30721 0.07060 -0.13343 -0.00366
|
|
339 14F+2 -0.16423 0.18491 -0.13944 -0.20274 -0.08122
|
|
340 14F-2 0.09482 0.35296 -0.18491 -0.35115 -0.12462
|
|
341 14F+3 0.02742 0.09924 0.17189 0.00000 0.03341
|
|
342 14F-3 0.00000 0.48581 -0.28048 -0.29543 0.18924
|
|
343 15G 0 0.00000 0.04214 -0.02433 -0.09399 0.21550
|
|
344 15G+1 0.14268 -0.13112 -0.01231 -0.01038 0.12196
|
|
345 15G-1 -0.24713 0.01231 0.14533 -0.00599 -0.02484
|
|
346 15G+2 0.18411 0.01125 0.01964 -0.01744 0.15263
|
|
347 15G-2 -0.10629 -0.00665 -0.01125 -0.03020 -0.03469
|
|
348 15G+3 -0.13378 -0.05052 -0.08751 0.00000 -0.10945
|
|
349 15G-3 0.00000 0.09243 -0.05336 -0.06892 0.10295
|
|
350 15G+4 0.13933 -0.06272 0.05427 0.03159 0.11937
|
|
351 15G-4 0.08044 0.12669 -0.06272 -0.05472 0.04462
|
|
286 287 288 289 290
|
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 13.31954 13.39771 13.47801 13.47801 13.53915
|
|
1 1 C 1S 0.00000 -0.00063 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.03352 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.10218 0.00000 0.00000 0.00000
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270 12D+1 0.08685 -0.33160 -0.34544 -0.16570 0.28938
|
|
271 12D-1 -0.08473 0.19145 -0.16570 -0.53677 -0.22049
|
|
272 12D+2 -0.00148 0.00767 0.01487 -0.07710 -0.25770
|
|
273 12D-2 -0.00387 -0.01328 -0.09427 0.01487 0.35084
|
|
274 13F 0 -0.20920 0.26916 0.28935 -0.16706 0.04690
|
|
275 13F+1 -0.00175 -0.35140 -0.00343 0.26664 -0.12325
|
|
276 13F-1 -0.19984 0.20288 0.26664 0.30446 0.06487
|
|
277 13F+2 0.09150 -0.08872 -0.29552 -0.48483 0.02073
|
|
278 13F-2 -0.03217 0.15367 -0.14359 -0.29552 0.01166
|
|
279 13F+3 -0.02486 0.00000 -0.16510 -0.28596 0.05339
|
|
280 13F-3 -0.20100 0.28973 0.14326 -0.08271 0.17108
|
|
281 14F 0 0.18532 -0.24227 -0.26643 0.15382 0.07928
|
|
282 14F+1 0.00366 0.18917 0.05271 -0.25624 0.17054
|
|
283 14F-1 0.13060 -0.10922 -0.25624 -0.24317 -0.09045
|
|
284 14F+2 -0.03083 0.12842 0.31021 0.47606 -0.02457
|
|
285 14F-2 0.08122 -0.22243 0.11786 0.31021 0.08238
|
|
286 14F+3 0.05787 0.00000 0.08082 0.13999 -0.05799
|
|
287 14F-3 0.10926 -0.18375 -0.17146 0.09899 -0.23702
|
|
288 15G 0 0.12442 0.05538 0.06389 -0.03689 0.33583
|
|
289 15G+1 0.02484 -0.09795 0.11424 -0.06222 -0.14663
|
|
290 15G-1 0.15064 0.05655 -0.06222 0.04239 0.21286
|
|
291 15G+2 -0.21093 -0.04786 0.04322 0.08665 -0.02854
|
|
292 15G-2 -0.15263 0.08290 0.03675 0.04322 -0.04370
|
|
293 15G+3 -0.18958 0.00000 -0.01386 -0.02401 0.01991
|
|
294 15G-3 0.05944 0.25198 0.07130 -0.04116 0.32074
|
|
295 15G+4 -0.18247 -0.00741 0.02229 0.00592 0.10321
|
|
296 15G-4 0.11937 -0.01283 0.01982 -0.02229 0.28711
|
|
297 5 H 1S -0.04113 -0.09594 0.06626 0.03825 -0.00715
|
|
298 2S 0.02214 -0.19630 0.29834 0.17225 -0.24292
|
|
299 3S -0.40900 -0.08063 -1.73084 -0.99930 1.41320
|
|
300 4S -0.57565 0.19632 -0.69349 -0.40038 0.76230
|
|
301 5S -0.00737 0.03126 0.00305 0.00176 0.10639
|
|
302 6PX 0.01659 0.02750 -0.03741 -0.00424 0.03357
|
|
303 6PY 0.00380 0.01588 -0.00424 -0.03251 -0.00001
|
|
304 6PZ -0.00030 0.03806 -0.00327 -0.00189 -0.00066
|
|
305 7PX -0.04611 -0.18257 0.15134 0.14209 -0.17651
|
|
306 7PY -0.00525 -0.10540 0.14209 -0.01273 -0.04646
|
|
307 7PZ -0.02548 -0.01874 0.03564 0.02057 -0.02501
|
|
308 8PX -0.08780 0.27434 -0.99678 -0.31007 0.68454
|
|
309 8PY 0.04637 0.15839 -0.31007 -0.63875 0.55505
|
|
310 8PZ -0.23631 0.41058 -0.40910 -0.23620 0.56899
|
|
311 9PX -0.16119 0.21951 -0.37264 -0.36350 0.53281
|
|
312 9PY -0.12189 0.12673 -0.36350 0.04709 0.18460
|
|
313 9PZ -0.06969 0.03954 0.04803 0.02773 0.35935
|
|
314 10D 0 -0.09633 0.12744 0.15159 0.08752 -0.18786
|
|
315 10D+1 0.16678 -0.03795 -0.09198 -0.07108 -0.00180
|
|
316 10D-1 -0.09271 -0.02191 -0.07108 -0.00991 0.02585
|
|
317 10D+2 0.00731 0.06058 0.01305 0.03430 0.23170
|
|
318 10D-2 -0.10470 0.10493 0.04937 0.01305 -0.03001
|
|
319 11D 0 0.04463 0.02564 -0.08189 -0.04728 0.20634
|
|
320 11D+1 -0.17988 0.17254 -0.01137 0.05094 0.12981
|
|
321 11D-1 0.00560 0.09962 0.05094 -0.07019 0.09798
|
|
322 11D+2 -0.07241 -0.03724 -0.14201 0.16524 -0.24961
|
|
323 11D-2 0.09141 -0.06451 0.00126 -0.14201 0.10369
|
|
324 12D 0 0.05789 -0.25581 0.38196 0.22053 -0.01521
|
|
325 12D+1 -0.08685 0.33160 -0.34544 0.16570 0.28938
|
|
326 12D-1 -0.08473 0.19145 0.16570 -0.53677 0.22049
|
|
327 12D+2 -0.00148 0.00767 -0.01487 -0.07710 0.25770
|
|
328 12D-2 0.00387 0.01328 -0.09427 -0.01487 0.35084
|
|
329 13F 0 -0.20920 0.26916 -0.28935 -0.16706 -0.04690
|
|
330 13F+1 0.00175 0.35140 -0.00343 -0.26664 -0.12325
|
|
331 13F-1 -0.19984 0.20288 -0.26664 0.30446 -0.06487
|
|
332 13F+2 0.09150 -0.08872 0.29552 -0.48483 -0.02073
|
|
333 13F-2 0.03217 -0.15367 -0.14359 0.29552 0.01166
|
|
334 13F+3 0.02486 0.00000 -0.16510 0.28596 0.05339
|
|
335 13F-3 -0.20100 0.28973 -0.14326 -0.08271 -0.17108
|
|
336 14F 0 0.18532 -0.24227 0.26643 0.15382 -0.07928
|
|
337 14F+1 -0.00366 -0.18917 0.05271 0.25624 0.17054
|
|
338 14F-1 0.13060 -0.10922 0.25624 -0.24317 0.09045
|
|
339 14F+2 -0.03083 0.12842 -0.31021 0.47606 0.02457
|
|
340 14F-2 -0.08122 0.22243 0.11786 -0.31021 0.08238
|
|
341 14F+3 -0.05787 0.00000 0.08082 -0.13999 -0.05799
|
|
342 14F-3 0.10926 -0.18375 0.17146 0.09899 0.23702
|
|
343 15G 0 0.12442 0.05538 -0.06389 -0.03689 -0.33583
|
|
344 15G+1 -0.02484 0.09795 0.11424 0.06222 -0.14663
|
|
345 15G-1 0.15064 0.05655 0.06222 0.04239 -0.21286
|
|
346 15G+2 -0.21093 -0.04786 -0.04322 0.08665 0.02854
|
|
347 15G-2 0.15263 -0.08290 0.03675 -0.04322 -0.04370
|
|
348 15G+3 0.18958 0.00000 -0.01386 0.02401 0.01991
|
|
349 15G-3 0.05944 0.25198 -0.07130 -0.04116 -0.32074
|
|
350 15G+4 -0.18247 -0.00741 -0.02229 0.00592 -0.10321
|
|
351 15G-4 -0.11937 0.01283 0.01982 0.02229 0.28711
|
|
291 292 293 294 295
|
|
(E)--V (A1)--V (A2)--V (A2)--V (E)--V
|
|
Eigenvalues -- 13.53915 13.61564 13.71276 13.94747 14.03593
|
|
1 1 C 1S 0.00000 -0.00047 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.00163 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.03184 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.74212 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.08265 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 2.00920 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.05452
|
|
8 7PY -0.06176 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.37793 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.30926
|
|
11 8PY 0.15329 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -1.52461 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.41040
|
|
14 9PY 2.48202 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 2.84381 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 2.03266
|
|
17 10PY 0.27100 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 2.43218 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00957
|
|
20 11PY 0.16599 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.09271 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.42480 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.01134
|
|
24 12D-1 0.04793 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.03731 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.02788
|
|
27 13D 0 0.00000 -0.90852 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.01685
|
|
29 13D-1 -0.20207 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.22092 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.04605
|
|
32 14D 0 0.00000 1.83237 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.36273
|
|
34 14D-1 0.18050 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.39328 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.58681
|
|
37 15D 0 0.00000 0.95133 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 -0.48950
|
|
39 15D-1 0.36903 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 -0.25673 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 -0.86369
|
|
42 16F 0 0.00000 -0.12319 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.18744
|
|
44 16F-1 0.07391 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.13533 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.02146
|
|
47 16F+3 0.00000 0.00000 0.04541 -0.29346 0.00000
|
|
48 16F-3 0.00000 -0.15436 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.03238 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 -0.24629
|
|
51 17F-1 -0.36981 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 -0.26194 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 -0.12660
|
|
54 17F+3 0.00000 0.00000 -0.19488 0.63101 0.00000
|
|
55 17F-3 0.00000 0.36382 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.45968 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.60279
|
|
58 18F-1 0.17814 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.07557 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 -0.33152
|
|
61 18F+3 0.00000 0.00000 -0.03887 -0.39827 0.00000
|
|
62 18F-3 0.00000 0.84132 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 -0.04010 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 -0.04526
|
|
65 19G-1 0.01791 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.04186 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.04766
|
|
68 19G+3 0.00000 0.00000 0.11834 -0.24015 0.00000
|
|
69 19G-3 0.00000 -0.06416 0.00000 0.00000 0.00000
|
|
70 19G+4 -0.08707 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 -0.04945
|
|
72 20G 0 0.00000 0.72419 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.09465
|
|
74 20G-1 -0.05344 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 -0.02284 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.18288
|
|
77 20G+3 0.00000 0.00000 0.25801 -0.08221 0.00000
|
|
78 20G-3 0.00000 -0.02038 0.00000 0.00000 0.00000
|
|
79 20G+4 0.28870 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 -0.09361
|
|
81 21H 0 0.00000 0.31185 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.02409
|
|
83 21H-1 0.32770 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.11632 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 -0.01912
|
|
86 21H+3 0.00000 0.00000 0.32775 -0.02130 0.00000
|
|
87 21H-3 0.00000 -0.05686 0.00000 0.00000 0.00000
|
|
88 21H+4 -0.21400 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.09079
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 -0.11284
|
|
91 21H-5 -0.09212 0.00000 0.00000 0.00000 0.00000
|
|
92 2 Cl 1S 0.00000 0.00760 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 -0.01889 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.15585 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.33047 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.88095 0.00000 0.00000 0.00000
|
|
97 6S 0.00000 -2.68806 0.00000 0.00000 0.00000
|
|
98 7S 0.00000 -1.62654 0.00000 0.00000 0.00000
|
|
99 8PX 0.00000 0.00000 0.00000 0.00000 -0.00478
|
|
100 8PY -0.00129 0.00000 0.00000 0.00000 0.00000
|
|
101 8PZ 0.00000 0.02404 0.00000 0.00000 0.00000
|
|
102 9PX 0.00000 0.00000 0.00000 0.00000 0.00534
|
|
103 9PY 0.00164 0.00000 0.00000 0.00000 0.00000
|
|
104 9PZ 0.00000 -0.04960 0.00000 0.00000 0.00000
|
|
105 10PX 0.00000 0.00000 0.00000 0.00000 0.06140
|
|
106 10PY 0.01075 0.00000 0.00000 0.00000 0.00000
|
|
107 10PZ 0.00000 -0.61653 0.00000 0.00000 0.00000
|
|
108 11PX 0.00000 0.00000 0.00000 0.00000 -0.09392
|
|
109 11PY 0.04783 0.00000 0.00000 0.00000 0.00000
|
|
110 11PZ 0.00000 1.13355 0.00000 0.00000 0.00000
|
|
111 12PX 0.00000 0.00000 0.00000 0.00000 -0.19554
|
|
112 12PY -0.32199 0.00000 0.00000 0.00000 0.00000
|
|
113 12PZ 0.00000 2.20097 0.00000 0.00000 0.00000
|
|
114 13PX 0.00000 0.00000 0.00000 0.00000 0.00583
|
|
115 13PY -0.03712 0.00000 0.00000 0.00000 0.00000
|
|
116 13PZ 0.00000 0.25434 0.00000 0.00000 0.00000
|
|
117 14D 0 0.00000 -0.80963 0.00000 0.00000 0.00000
|
|
118 14D+1 0.00000 0.00000 0.00000 0.00000 0.12204
|
|
119 14D-1 0.27774 0.00000 0.00000 0.00000 0.00000
|
|
120 14D+2 -0.02110 0.00000 0.00000 0.00000 0.00000
|
|
121 14D-2 0.00000 0.00000 0.00000 0.00000 0.13970
|
|
122 15D 0 0.00000 -1.14463 0.00000 0.00000 0.00000
|
|
123 15D+1 0.00000 0.00000 0.00000 0.00000 0.19653
|
|
124 15D-1 0.07603 0.00000 0.00000 0.00000 0.00000
|
|
125 15D+2 0.01303 0.00000 0.00000 0.00000 0.00000
|
|
126 15D-2 0.00000 0.00000 0.00000 0.00000 -0.00214
|
|
127 16D 0 0.00000 0.44563 0.00000 0.00000 0.00000
|
|
128 16D+1 0.00000 0.00000 0.00000 0.00000 -0.12359
|
|
129 16D-1 -0.07348 0.00000 0.00000 0.00000 0.00000
|
|
130 16D+2 -0.00794 0.00000 0.00000 0.00000 0.00000
|
|
131 16D-2 0.00000 0.00000 0.00000 0.00000 -0.01261
|
|
132 17D 0 0.00000 -0.13398 0.00000 0.00000 0.00000
|
|
133 17D+1 0.00000 0.00000 0.00000 0.00000 0.05896
|
|
134 17D-1 0.03400 0.00000 0.00000 0.00000 0.00000
|
|
135 17D+2 0.00400 0.00000 0.00000 0.00000 0.00000
|
|
136 17D-2 0.00000 0.00000 0.00000 0.00000 0.00756
|
|
137 18F 0 0.00000 0.18617 0.00000 0.00000 0.00000
|
|
138 18F+1 0.00000 0.00000 0.00000 0.00000 -0.06364
|
|
139 18F-1 -0.15583 0.00000 0.00000 0.00000 0.00000
|
|
140 18F+2 0.02267 0.00000 0.00000 0.00000 0.00000
|
|
141 18F-2 0.00000 0.00000 0.00000 0.00000 -0.10922
|
|
142 18F+3 0.00000 0.00000 0.00606 -0.03150 0.00000
|
|
143 18F-3 0.00000 -0.05179 0.00000 0.00000 0.00000
|
|
144 19F 0 0.00000 0.64682 0.00000 0.00000 0.00000
|
|
145 19F+1 0.00000 0.00000 0.00000 0.00000 -0.08128
|
|
146 19F-1 -0.07190 0.00000 0.00000 0.00000 0.00000
|
|
147 19F+2 -0.01230 0.00000 0.00000 0.00000 0.00000
|
|
148 19F-2 0.00000 0.00000 0.00000 0.00000 -0.01140
|
|
149 19F+3 0.00000 0.00000 -0.03386 0.03924 0.00000
|
|
150 19F-3 0.00000 0.00137 0.00000 0.00000 0.00000
|
|
151 20F 0 0.00000 -0.09563 0.00000 0.00000 0.00000
|
|
152 20F+1 0.00000 0.00000 0.00000 0.00000 0.01894
|
|
153 20F-1 0.02721 0.00000 0.00000 0.00000 0.00000
|
|
154 20F+2 0.00396 0.00000 0.00000 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00000 0.00000 0.00000 0.01134
|
|
156 20F+3 0.00000 0.00000 0.02038 -0.01652 0.00000
|
|
157 20F-3 0.00000 0.00509 0.00000 0.00000 0.00000
|
|
158 21G 0 0.00000 -0.23351 0.00000 0.00000 0.00000
|
|
159 21G+1 0.00000 0.00000 0.00000 0.00000 0.01885
|
|
160 21G-1 0.09797 0.00000 0.00000 0.00000 0.00000
|
|
161 21G+2 -0.00728 0.00000 0.00000 0.00000 0.00000
|
|
162 21G-2 0.00000 0.00000 0.00000 0.00000 0.04962
|
|
163 21G+3 0.00000 0.00000 0.04109 0.02290 0.00000
|
|
164 21G-3 0.00000 0.07303 0.00000 0.00000 0.00000
|
|
165 21G+4 -0.00239 0.00000 0.00000 0.00000 0.00000
|
|
166 21G-4 0.00000 0.00000 0.00000 0.00000 0.00318
|
|
167 22G 0 0.00000 -0.11954 0.00000 0.00000 0.00000
|
|
168 22G+1 0.00000 0.00000 0.00000 0.00000 0.00749
|
|
169 22G-1 0.00364 0.00000 0.00000 0.00000 0.00000
|
|
170 22G+2 0.00372 0.00000 0.00000 0.00000 0.00000
|
|
171 22G-2 0.00000 0.00000 0.00000 0.00000 -0.01166
|
|
172 22G+3 0.00000 0.00000 -0.01197 -0.02098 0.00000
|
|
173 22G-3 0.00000 -0.03108 0.00000 0.00000 0.00000
|
|
174 22G+4 0.00162 0.00000 0.00000 0.00000 0.00000
|
|
175 22G-4 0.00000 0.00000 0.00000 0.00000 -0.00223
|
|
176 23H 0 0.00000 0.13558 0.00000 0.00000 0.00000
|
|
177 23H+1 0.00000 0.00000 0.00000 0.00000 0.01184
|
|
178 23H-1 -0.05412 0.00000 0.00000 0.00000 0.00000
|
|
179 23H+2 0.00169 0.00000 0.00000 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00000 0.00000 0.00000 -0.00621
|
|
181 23H+3 0.00000 0.00000 -0.05106 -0.00746 0.00000
|
|
182 23H-3 0.00000 -0.03165 0.00000 0.00000 0.00000
|
|
183 23H+4 -0.00027 0.00000 0.00000 0.00000 0.00000
|
|
184 23H-4 0.00000 0.00000 0.00000 0.00000 -0.00169
|
|
185 23H+5 0.00000 0.00000 0.00000 0.00000 -0.00480
|
|
186 23H-5 0.00013 0.00000 0.00000 0.00000 0.00000
|
|
187 3 H 1S 0.00826 -0.15679 0.00000 0.00000 0.00000
|
|
188 2S 0.28050 0.44941 0.00000 0.00000 0.00000
|
|
189 3S -1.63182 1.06477 0.00000 0.00000 0.00000
|
|
190 4S -0.88022 -0.36053 0.00000 0.00000 0.00000
|
|
191 5S -0.12285 -0.09984 0.00000 0.00000 0.00000
|
|
192 6PX 0.00000 0.00000 -0.05041 0.07011 0.00726
|
|
193 6PY 0.03356 -0.00444 0.00000 0.00000 0.00000
|
|
194 6PZ 0.00077 -0.04867 0.00000 0.00000 0.00000
|
|
195 7PX 0.00000 0.00000 -0.00562 0.00151 0.00165
|
|
196 7PY -0.20334 -0.15758 0.00000 0.00000 0.00000
|
|
197 7PZ 0.02888 0.06458 0.00000 0.00000 0.00000
|
|
198 8PX 0.00000 0.00000 -0.15854 0.09029 -0.06410
|
|
199 8PY 1.00499 -0.20091 0.00000 0.00000 0.00000
|
|
200 8PZ -0.65702 -0.04448 0.00000 0.00000 0.00000
|
|
201 9PX 0.00000 0.00000 0.03444 -0.12025 0.03504
|
|
202 9PY 0.63939 0.27513 0.00000 0.00000 0.00000
|
|
203 9PZ -0.41494 -0.17424 0.00000 0.00000 0.00000
|
|
204 10D 0 0.21692 -0.20196 0.00000 0.00000 0.00000
|
|
205 10D+1 0.00000 0.00000 -0.42254 -0.74057 0.76196
|
|
206 10D-1 0.01313 0.15463 0.00000 0.00000 0.00000
|
|
207 10D+2 0.10376 -0.00809 0.00000 0.00000 0.00000
|
|
208 10D-2 0.00000 0.00000 0.04105 -0.17525 0.24918
|
|
209 11D 0 -0.23826 0.09748 0.00000 0.00000 0.00000
|
|
210 11D+1 0.00000 0.00000 0.23972 0.78529 -0.75341
|
|
211 11D-1 0.18638 -0.10723 0.00000 0.00000 0.00000
|
|
212 11D+2 -0.04042 -0.00246 0.00000 0.00000 0.00000
|
|
213 11D-2 0.00000 0.00000 0.06813 -0.00025 -0.23727
|
|
214 12D 0 0.01756 0.10946 0.00000 0.00000 0.00000
|
|
215 12D+1 0.00000 0.00000 0.00869 -0.45667 0.77763
|
|
216 12D-1 0.41668 0.34029 0.00000 0.00000 0.00000
|
|
217 12D+2 0.49962 0.05259 0.00000 0.00000 0.00000
|
|
218 12D-2 0.00000 0.00000 0.00883 -0.10128 0.28624
|
|
219 13F 0 0.05415 -0.23362 0.00000 0.00000 0.00000
|
|
220 13F+1 0.00000 0.00000 -0.18192 0.04842 -0.13506
|
|
221 13F-1 -0.16070 0.09876 0.00000 0.00000 0.00000
|
|
222 13F+2 -0.00031 0.13611 0.00000 0.00000 0.00000
|
|
223 13F-2 0.00000 0.00000 0.52258 -0.28169 0.22098
|
|
224 13F+3 0.00000 0.00000 0.08475 -0.09937 -0.11130
|
|
225 13F-3 0.19754 -0.14583 0.00000 0.00000 0.00000
|
|
226 14F 0 0.09154 0.27801 0.00000 0.00000 0.00000
|
|
227 14F+1 0.00000 0.00000 0.15580 -0.07578 0.18864
|
|
228 14F-1 0.22276 -0.01367 0.00000 0.00000 0.00000
|
|
229 14F+2 0.09656 -0.05812 0.00000 0.00000 0.00000
|
|
230 14F-2 0.00000 0.00000 -0.28942 0.19961 -0.31138
|
|
231 14F+3 0.00000 0.00000 -0.04400 -0.03332 0.16022
|
|
232 14F-3 -0.27369 0.03134 0.00000 0.00000 0.00000
|
|
233 15G 0 0.38779 0.26376 0.00000 0.00000 0.00000
|
|
234 15G+1 0.00000 0.00000 0.16064 0.04700 0.00137
|
|
235 15G-1 -0.26952 -0.09734 0.00000 0.00000 0.00000
|
|
236 15G+2 -0.02722 0.00646 0.00000 0.00000 0.00000
|
|
237 15G-2 0.00000 0.00000 -0.16764 0.10650 -0.21946
|
|
238 15G+3 0.00000 0.00000 -0.05036 0.20218 -0.13098
|
|
239 15G-3 0.37036 0.35606 0.00000 0.00000 0.00000
|
|
240 15G+4 -0.34670 -0.14234 0.00000 0.00000 0.00000
|
|
241 15G-4 0.00000 0.00000 0.12143 -0.04689 -0.06912
|
|
242 4 H 1S -0.00413 -0.15679 0.00000 0.00000 0.00214
|
|
243 2S -0.14025 0.44941 0.00000 0.00000 -0.13981
|
|
244 3S 0.81591 1.06477 0.00000 0.00000 -0.60819
|
|
245 4S 0.44011 -0.36053 0.00000 0.00000 -1.45090
|
|
246 5S 0.06143 -0.09984 0.00000 0.00000 0.17094
|
|
247 6PX 0.00001 -0.00385 0.02521 -0.03506 -0.00263
|
|
248 6PY 0.03358 0.00222 0.04366 -0.06072 0.00571
|
|
249 6PZ -0.00038 -0.04867 0.00000 0.00000 -0.01469
|
|
250 7PX 0.04646 -0.13647 0.00281 -0.00075 0.11873
|
|
251 7PY -0.12287 0.07879 0.00487 -0.00131 -0.06759
|
|
252 7PZ -0.01444 0.06458 0.00000 0.00000 -0.06697
|
|
253 8PX -0.55505 -0.17399 0.07927 -0.04515 -0.00254
|
|
254 8PY 0.04362 0.10045 0.13730 -0.07820 -0.03554
|
|
255 8PZ 0.32851 -0.04448 0.00000 0.00000 -0.08015
|
|
256 9PX -0.18460 0.23827 -0.01722 0.06013 0.18450
|
|
257 9PY 0.31965 -0.13756 -0.02983 0.10414 -0.08629
|
|
258 9PZ 0.20747 -0.17424 0.00000 0.00000 0.06261
|
|
259 10D 0 -0.10846 -0.20196 0.00000 0.00000 -0.40675
|
|
260 10D+1 -0.02585 0.13391 0.21127 0.37029 -0.10548
|
|
261 10D-1 -0.03165 -0.07731 0.36593 0.64135 0.50082
|
|
262 10D+2 -0.29755 0.00405 -0.03555 0.15177 -0.08887
|
|
263 10D-2 -0.23170 -0.00701 -0.02053 0.08762 0.40310
|
|
264 11D 0 0.11913 0.09748 0.00000 0.00000 0.38578
|
|
265 11D+1 -0.09798 -0.09286 -0.11986 -0.39265 0.19930
|
|
266 11D-1 0.01667 0.05362 -0.20760 -0.68008 -0.55005
|
|
267 11D+2 0.39192 0.00123 -0.05900 0.00021 0.08798
|
|
268 11D-2 0.24961 -0.00213 -0.03407 0.00012 -0.38965
|
|
269 12D 0 -0.00878 0.10946 0.00000 0.00000 -0.43042
|
|
270 12D+1 -0.22049 0.29470 -0.00434 0.22833 -0.11713
|
|
271 12D-1 0.03478 -0.17014 -0.00752 0.39549 0.51659
|
|
272 12D+2 0.05328 -0.02630 -0.00765 0.08771 0.03750
|
|
273 12D-2 -0.25770 0.04555 -0.00442 0.05064 0.22129
|
|
274 13F 0 -0.02708 -0.23362 0.00000 0.00000 0.15668
|
|
275 13F+1 0.06487 0.08553 0.09096 -0.02421 -0.06797
|
|
276 13F-1 -0.04835 -0.04938 0.15755 -0.04193 -0.03873
|
|
277 13F+2 0.03560 -0.06806 -0.45257 0.24395 0.05895
|
|
278 13F-2 0.02073 0.11788 -0.26129 0.14085 0.11888
|
|
279 13F+3 0.09247 0.00000 0.08475 -0.09937 0.05565
|
|
280 13F-3 -0.09877 -0.14583 0.00000 0.00000 0.17315
|
|
281 14F 0 -0.04577 0.27801 0.00000 0.00000 -0.18169
|
|
282 14F+1 -0.09045 -0.01184 -0.07790 0.03789 0.13740
|
|
283 14F-1 0.06610 0.00684 -0.13493 0.06563 0.02959
|
|
284 14F+2 0.05400 0.02906 0.25065 -0.17287 -0.10362
|
|
285 14F-2 -0.02457 -0.05033 0.14471 -0.09981 -0.13190
|
|
286 14F+3 -0.10045 0.00000 -0.04400 -0.03332 -0.08011
|
|
287 14F-3 0.13685 0.03134 0.00000 0.00000 -0.15941
|
|
288 15G 0 -0.19389 0.26376 0.00000 0.00000 -0.04532
|
|
289 15G+1 0.21286 -0.08430 -0.08032 -0.02350 0.10783
|
|
290 15G-1 0.09915 0.04867 -0.13912 -0.04070 -0.06147
|
|
291 15G+2 -0.07666 -0.00323 0.14518 -0.09223 -0.06658
|
|
292 15G-2 -0.02854 0.00559 0.08382 -0.05325 -0.10415
|
|
293 15G+3 0.03449 0.00000 -0.05036 0.20218 0.06549
|
|
294 15G-3 -0.18518 0.35606 0.00000 0.00000 0.01842
|
|
295 15G+4 -0.16794 0.07117 0.10516 -0.04061 0.12181
|
|
296 15G-4 -0.10321 0.12327 -0.06071 0.02344 0.14187
|
|
297 5 H 1S -0.00413 -0.15679 0.00000 0.00000 -0.00214
|
|
298 2S -0.14025 0.44941 0.00000 0.00000 0.13981
|
|
299 3S 0.81591 1.06477 0.00000 0.00000 0.60819
|
|
300 4S 0.44011 -0.36053 0.00000 0.00000 1.45090
|
|
301 5S 0.06143 -0.09984 0.00000 0.00000 -0.17094
|
|
302 6PX -0.00001 0.00385 0.02521 -0.03506 -0.00263
|
|
303 6PY 0.03358 0.00222 -0.04366 0.06072 -0.00571
|
|
304 6PZ -0.00038 -0.04867 0.00000 0.00000 0.01469
|
|
305 7PX -0.04646 0.13647 0.00281 -0.00075 0.11873
|
|
306 7PY -0.12287 0.07879 -0.00487 0.00131 0.06759
|
|
307 7PZ -0.01444 0.06458 0.00000 0.00000 0.06697
|
|
308 8PX 0.55505 0.17399 0.07927 -0.04515 -0.00254
|
|
309 8PY 0.04362 0.10045 -0.13730 0.07820 0.03554
|
|
310 8PZ 0.32851 -0.04448 0.00000 0.00000 0.08015
|
|
311 9PX 0.18460 -0.23827 -0.01722 0.06013 0.18450
|
|
312 9PY 0.31965 -0.13756 0.02983 -0.10414 0.08629
|
|
313 9PZ 0.20747 -0.17424 0.00000 0.00000 -0.06261
|
|
314 10D 0 -0.10846 -0.20196 0.00000 0.00000 0.40675
|
|
315 10D+1 0.02585 -0.13391 0.21127 0.37029 -0.10548
|
|
316 10D-1 -0.03165 -0.07731 -0.36593 -0.64135 -0.50082
|
|
317 10D+2 -0.29755 0.00405 0.03555 -0.15177 0.08887
|
|
318 10D-2 0.23170 0.00701 -0.02053 0.08762 0.40310
|
|
319 11D 0 0.11913 0.09748 0.00000 0.00000 -0.38578
|
|
320 11D+1 0.09798 0.09286 -0.11986 -0.39265 0.19930
|
|
321 11D-1 0.01667 0.05362 0.20760 0.68008 0.55005
|
|
322 11D+2 0.39192 0.00123 0.05900 -0.00021 -0.08798
|
|
323 11D-2 -0.24961 0.00213 -0.03407 0.00012 -0.38965
|
|
324 12D 0 -0.00878 0.10946 0.00000 0.00000 0.43042
|
|
325 12D+1 0.22049 -0.29470 -0.00434 0.22833 -0.11713
|
|
326 12D-1 0.03478 -0.17014 0.00752 -0.39549 -0.51659
|
|
327 12D+2 0.05328 -0.02630 0.00765 -0.08771 -0.03750
|
|
328 12D-2 0.25770 -0.04555 -0.00442 0.05064 0.22129
|
|
329 13F 0 -0.02708 -0.23362 0.00000 0.00000 -0.15668
|
|
330 13F+1 -0.06487 -0.08553 0.09096 -0.02421 -0.06797
|
|
331 13F-1 -0.04835 -0.04938 -0.15755 0.04193 0.03873
|
|
332 13F+2 0.03560 -0.06806 0.45257 -0.24395 -0.05895
|
|
333 13F-2 -0.02073 -0.11788 -0.26129 0.14085 0.11888
|
|
334 13F+3 -0.09247 0.00000 0.08475 -0.09937 0.05565
|
|
335 13F-3 -0.09877 -0.14583 0.00000 0.00000 -0.17315
|
|
336 14F 0 -0.04577 0.27801 0.00000 0.00000 0.18169
|
|
337 14F+1 0.09045 0.01184 -0.07790 0.03789 0.13740
|
|
338 14F-1 0.06610 0.00684 0.13493 -0.06563 -0.02959
|
|
339 14F+2 0.05400 0.02906 -0.25065 0.17287 0.10362
|
|
340 14F-2 0.02457 0.05033 0.14471 -0.09981 -0.13190
|
|
341 14F+3 0.10045 0.00000 -0.04400 -0.03332 -0.08011
|
|
342 14F-3 0.13685 0.03134 0.00000 0.00000 0.15941
|
|
343 15G 0 -0.19389 0.26376 0.00000 0.00000 0.04532
|
|
344 15G+1 -0.21286 0.08430 -0.08032 -0.02350 0.10783
|
|
345 15G-1 0.09915 0.04867 0.13912 0.04070 0.06147
|
|
346 15G+2 -0.07666 -0.00323 -0.14518 0.09223 0.06658
|
|
347 15G-2 0.02854 -0.00559 0.08382 -0.05325 -0.10415
|
|
348 15G+3 -0.03449 0.00000 -0.05036 0.20218 0.06549
|
|
349 15G-3 -0.18518 0.35606 0.00000 0.00000 -0.01842
|
|
350 15G+4 -0.16794 0.07117 -0.10516 0.04061 -0.12181
|
|
351 15G-4 0.10321 -0.12327 -0.06071 0.02344 0.14187
|
|
296 297 298 299 300
|
|
(E)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 14.03593 14.08061 14.09405 14.09405 14.16764
|
|
1 1 C 1S 0.00000 -0.01725 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.04382 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.18676 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.72601 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -2.12715 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.11170 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.12181 0.00000 0.00000
|
|
8 7PY 0.05452 0.00000 0.00000 -0.12181 0.00000
|
|
9 7PZ 0.00000 0.02329 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.18472 0.00000 0.00000
|
|
11 8PY -0.30926 0.00000 0.00000 0.18472 0.00000
|
|
12 8PZ 0.00000 -0.19481 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.60581 0.00000 0.00000
|
|
14 9PY 0.41040 0.00000 0.00000 0.60581 0.00000
|
|
15 9PZ 0.00000 0.06997 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 1.27030 0.00000 0.00000
|
|
17 10PY 2.03266 0.00000 0.00000 1.27030 0.00000
|
|
18 10PZ 0.00000 2.21729 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.09476 0.00000 0.00000
|
|
20 11PY 0.00957 0.00000 0.00000 0.09476 0.00000
|
|
21 11PZ 0.00000 0.23054 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.06548 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.27741 0.00000 0.00000
|
|
24 12D-1 -0.01134 0.00000 0.00000 0.27741 0.00000
|
|
25 12D+2 0.02788 0.00000 0.00000 0.03870 0.00000
|
|
26 12D-2 0.00000 0.00000 0.03870 0.00000 0.00000
|
|
27 13D 0 0.00000 0.05351 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.40699 0.00000 0.00000
|
|
29 13D-1 -0.01685 0.00000 0.00000 -0.40699 0.00000
|
|
30 13D+2 0.04605 0.00000 0.00000 -0.09436 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.09436 0.00000 0.00000
|
|
32 14D 0 0.00000 0.26500 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.77631 0.00000 0.00000
|
|
34 14D-1 -0.36273 0.00000 0.00000 -0.77631 0.00000
|
|
35 14D+2 -0.58681 0.00000 0.00000 1.27021 0.00000
|
|
36 14D-2 0.00000 0.00000 1.27021 0.00000 0.00000
|
|
37 15D 0 0.00000 1.10099 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 -1.06198 0.00000 0.00000
|
|
39 15D-1 -0.48950 0.00000 0.00000 -1.06198 0.00000
|
|
40 15D+2 -0.86369 0.00000 0.00000 0.14759 0.00000
|
|
41 15D-2 0.00000 0.00000 0.14759 0.00000 0.00000
|
|
42 16F 0 0.00000 0.06203 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 -0.16055 0.00000 0.00000
|
|
44 16F-1 0.18744 0.00000 0.00000 -0.16055 0.00000
|
|
45 16F+2 0.02146 0.00000 0.00000 -0.13287 0.00000
|
|
46 16F-2 0.00000 0.00000 -0.13287 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.27780
|
|
48 16F-3 0.00000 -0.09163 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 -0.42092 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.40477 0.00000 0.00000
|
|
51 17F-1 -0.24629 0.00000 0.00000 0.40477 0.00000
|
|
52 17F+2 -0.12660 0.00000 0.00000 0.19183 0.00000
|
|
53 17F-2 0.00000 0.00000 0.19183 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.62004
|
|
55 17F-3 0.00000 0.02025 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 -0.54362 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 -0.23188 0.00000 0.00000
|
|
58 18F-1 0.60279 0.00000 0.00000 -0.23188 0.00000
|
|
59 18F+2 -0.33152 0.00000 0.00000 -0.17726 0.00000
|
|
60 18F-2 0.00000 0.00000 -0.17726 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 -0.52819
|
|
62 18F-3 0.00000 -0.57164 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 -0.06642 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.18338 0.00000 0.00000
|
|
65 19G-1 -0.04526 0.00000 0.00000 0.18338 0.00000
|
|
66 19G+2 0.04766 0.00000 0.00000 0.24966 0.00000
|
|
67 19G-2 0.00000 0.00000 0.24966 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.14686
|
|
69 19G-3 0.00000 0.01090 0.00000 0.00000 0.00000
|
|
70 19G+4 0.04945 0.00000 0.00000 -0.17940 0.00000
|
|
71 19G-4 0.00000 0.00000 0.17940 0.00000 0.00000
|
|
72 20G 0 0.00000 0.13178 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 -0.09532 0.00000 0.00000
|
|
74 20G-1 0.09465 0.00000 0.00000 -0.09532 0.00000
|
|
75 20G+2 0.18288 0.00000 0.00000 -0.59496 0.00000
|
|
76 20G-2 0.00000 0.00000 -0.59496 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 -0.60766
|
|
78 20G-3 0.00000 -0.19096 0.00000 0.00000 0.00000
|
|
79 20G+4 0.09361 0.00000 0.00000 0.21690 0.00000
|
|
80 20G-4 0.00000 0.00000 -0.21690 0.00000 0.00000
|
|
81 21H 0 0.00000 0.11852 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 -0.02942 0.00000 0.00000
|
|
83 21H-1 0.02409 0.00000 0.00000 -0.02942 0.00000
|
|
84 21H+2 -0.01912 0.00000 0.00000 0.14519 0.00000
|
|
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342 14F-3 0.09203 -0.26877 -0.05186 -0.02994 0.00000
|
|
343 15G 0 0.02617 0.00957 -0.01808 -0.01044 0.00000
|
|
344 15G+1 0.06147 -0.14687 -0.10531 -0.15734 -0.01381
|
|
345 15G-1 0.03685 -0.08480 -0.15734 0.07638 0.02391
|
|
346 15G+2 -0.18102 -0.02692 0.11617 -0.21819 0.16939
|
|
347 15G-2 0.06658 -0.04663 -0.08405 0.11617 -0.09780
|
|
348 15G+3 -0.11343 0.00000 0.03076 -0.05328 0.15852
|
|
349 15G-3 -0.01063 -0.02548 -0.16816 -0.09708 0.00000
|
|
350 15G+4 -0.00121 0.09788 0.04710 0.14805 -0.10809
|
|
351 15G-4 0.12181 -0.16953 -0.20243 -0.04710 -0.06241
|
|
301 302 303 304 305
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 14.27751 14.27751 14.33804 14.33804 14.38698
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00433
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.05153
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.21541
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.66373
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 3.55268
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.18639
|
|
7 7PX -0.28330 0.00000 -0.08545 0.00000 0.00000
|
|
8 7PY 0.00000 0.28330 0.00000 -0.08545 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.32254
|
|
10 8PX 0.96449 0.00000 0.38905 0.00000 0.00000
|
|
11 8PY 0.00000 -0.96449 0.00000 0.38905 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -1.31350
|
|
13 9PX -0.06068 0.00000 0.69938 0.00000 0.00000
|
|
14 9PY 0.00000 0.06068 0.00000 0.69938 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 1.78300
|
|
16 10PX 1.27418 0.00000 0.84238 0.00000 0.00000
|
|
17 10PY 0.00000 -1.27418 0.00000 0.84238 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -1.54262
|
|
19 11PX 0.10690 0.00000 0.08035 0.00000 0.00000
|
|
20 11PY 0.00000 -0.10690 0.00000 0.08035 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.15317
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.13453
|
|
23 12D+1 0.05705 0.00000 0.04796 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.05705 0.00000 0.04796 0.00000
|
|
25 12D+2 0.00000 -0.19732 0.00000 -0.01246 0.00000
|
|
26 12D-2 0.19732 0.00000 -0.01246 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.16752
|
|
28 13D+1 -0.42492 0.00000 -0.16829 0.00000 0.00000
|
|
29 13D-1 0.00000 0.42492 0.00000 -0.16829 0.00000
|
|
30 13D+2 0.00000 0.02061 0.00000 0.18049 0.00000
|
|
31 13D-2 -0.02061 0.00000 0.18049 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -1.39816
|
|
33 14D+1 0.70963 0.00000 -0.15358 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.70963 0.00000 -0.15358 0.00000
|
|
35 14D+2 0.00000 0.82250 0.00000 -0.53439 0.00000
|
|
36 14D-2 -0.82250 0.00000 -0.53439 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 -0.43881
|
|
38 15D+1 -0.64097 0.00000 -0.48231 0.00000 0.00000
|
|
39 15D-1 0.00000 0.64097 0.00000 -0.48231 0.00000
|
|
40 15D+2 0.00000 -0.31419 0.00000 0.39751 0.00000
|
|
41 15D-2 0.31419 0.00000 0.39751 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.28195
|
|
43 16F+1 0.10692 0.00000 0.04105 0.00000 0.00000
|
|
44 16F-1 0.00000 -0.10692 0.00000 0.04105 0.00000
|
|
45 16F+2 0.00000 -0.05584 0.00000 -0.02659 0.00000
|
|
46 16F-2 0.05584 0.00000 -0.02659 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 0.19678
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 -0.45625
|
|
50 17F+1 -0.27580 0.00000 0.14761 0.00000 0.00000
|
|
51 17F-1 0.00000 0.27580 0.00000 0.14761 0.00000
|
|
52 17F+2 0.00000 0.05346 0.00000 -0.03072 0.00000
|
|
53 17F-2 -0.05346 0.00000 -0.03072 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 -0.40769
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 -0.21301
|
|
57 18F+1 -0.24207 0.00000 0.20942 0.00000 0.00000
|
|
58 18F-1 0.00000 0.24207 0.00000 0.20942 0.00000
|
|
59 18F+2 0.00000 -0.14121 0.00000 -0.07101 0.00000
|
|
60 18F-2 0.14121 0.00000 -0.07101 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 -0.60426
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 -0.07377
|
|
64 19G+1 -0.00252 0.00000 0.13474 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00252 0.00000 0.13474 0.00000
|
|
66 19G+2 0.00000 0.14856 0.00000 -0.00112 0.00000
|
|
67 19G-2 -0.14856 0.00000 -0.00112 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 0.04420
|
|
70 19G+4 0.00000 -0.13496 0.00000 -0.09382 0.00000
|
|
71 19G-4 -0.13496 0.00000 0.09382 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.90838
|
|
73 20G+1 -0.08919 0.00000 -0.54754 0.00000 0.00000
|
|
74 20G-1 0.00000 0.08919 0.00000 -0.54754 0.00000
|
|
75 20G+2 0.00000 -0.45709 0.00000 0.16815 0.00000
|
|
76 20G-2 0.45709 0.00000 0.16815 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 -0.62720
|
|
79 20G+4 0.00000 0.98435 0.00000 0.21786 0.00000
|
|
80 20G-4 0.98435 0.00000 -0.21786 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 -0.01082
|
|
82 21H+1 0.12458 0.00000 -0.12004 0.00000 0.00000
|
|
83 21H-1 0.00000 -0.12458 0.00000 -0.12004 0.00000
|
|
84 21H+2 0.00000 -0.10145 0.00000 -0.23955 0.00000
|
|
85 21H-2 0.10145 0.00000 -0.23955 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.37949
|
|
88 21H+4 0.00000 -0.22890 0.00000 0.09206 0.00000
|
|
89 21H-4 -0.22890 0.00000 -0.09206 0.00000 0.00000
|
|
90 21H+5 -0.16860 0.00000 -0.01350 0.00000 0.00000
|
|
91 21H-5 0.00000 -0.16860 0.00000 0.01350 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00896
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 -0.01137
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 -0.03249
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.02464
|
|
97 6S 0.00000 0.00000 0.00000 0.00000 0.31278
|
|
98 7S 0.00000 0.00000 0.00000 0.00000 0.29927
|
|
99 8PX 0.00164 0.00000 0.00265 0.00000 0.00000
|
|
100 8PY 0.00000 -0.00164 0.00000 0.00265 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00526
|
|
102 9PX -0.00211 0.00000 -0.00431 0.00000 0.00000
|
|
103 9PY 0.00000 0.00211 0.00000 -0.00431 0.00000
|
|
104 9PZ 0.00000 0.00000 0.00000 0.00000 0.00369
|
|
105 10PX -0.02777 0.00000 -0.05351 0.00000 0.00000
|
|
106 10PY 0.00000 0.02777 0.00000 -0.05351 0.00000
|
|
107 10PZ 0.00000 0.00000 0.00000 0.00000 0.02123
|
|
108 11PX 0.06501 0.00000 0.09428 0.00000 0.00000
|
|
109 11PY 0.00000 -0.06501 0.00000 0.09428 0.00000
|
|
110 11PZ 0.00000 0.00000 0.00000 0.00000 -0.04856
|
|
111 12PX 0.07880 0.00000 0.03183 0.00000 0.00000
|
|
112 12PY 0.00000 -0.07880 0.00000 0.03183 0.00000
|
|
113 12PZ 0.00000 0.00000 0.00000 0.00000 -0.10486
|
|
114 13PX -0.01859 0.00000 -0.01619 0.00000 0.00000
|
|
115 13PY 0.00000 0.01859 0.00000 -0.01619 0.00000
|
|
116 13PZ 0.00000 0.00000 0.00000 0.00000 -0.03073
|
|
117 14D 0 0.00000 0.00000 0.00000 0.00000 -0.08863
|
|
118 14D+1 0.01558 0.00000 0.03436 0.00000 0.00000
|
|
119 14D-1 0.00000 -0.01558 0.00000 0.03436 0.00000
|
|
120 14D+2 0.00000 0.02951 0.00000 -0.02954 0.00000
|
|
121 14D-2 -0.02951 0.00000 -0.02954 0.00000 0.00000
|
|
122 15D 0 0.00000 0.00000 0.00000 0.00000 -0.03887
|
|
123 15D+1 -0.08681 0.00000 -0.15871 0.00000 0.00000
|
|
124 15D-1 0.00000 0.08681 0.00000 -0.15871 0.00000
|
|
125 15D+2 0.00000 0.05601 0.00000 0.03154 0.00000
|
|
126 15D-2 -0.05601 0.00000 0.03154 0.00000 0.00000
|
|
127 16D 0 0.00000 0.00000 0.00000 0.00000 -0.03650
|
|
128 16D+1 0.03634 0.00000 0.07037 0.00000 0.00000
|
|
129 16D-1 0.00000 -0.03634 0.00000 0.07037 0.00000
|
|
130 16D+2 0.00000 -0.04251 0.00000 -0.02981 0.00000
|
|
131 16D-2 0.04251 0.00000 -0.02981 0.00000 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 0.00000 0.02596
|
|
133 17D+1 -0.01469 0.00000 -0.02045 0.00000 0.00000
|
|
134 17D-1 0.00000 0.01469 0.00000 -0.02045 0.00000
|
|
135 17D+2 0.00000 0.01961 0.00000 0.01601 0.00000
|
|
136 17D-2 -0.01961 0.00000 0.01601 0.00000 0.00000
|
|
137 18F 0 0.00000 0.00000 0.00000 0.00000 0.04271
|
|
138 18F+1 -0.06959 0.00000 -0.06438 0.00000 0.00000
|
|
139 18F-1 0.00000 0.06959 0.00000 -0.06438 0.00000
|
|
140 18F+2 0.00000 -0.00236 0.00000 0.01453 0.00000
|
|
141 18F-2 0.00236 0.00000 0.01453 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.00000 0.06879
|
|
144 19F 0 0.00000 0.00000 0.00000 0.00000 0.05099
|
|
145 19F+1 0.05293 0.00000 0.15819 0.00000 0.00000
|
|
146 19F-1 0.00000 -0.05293 0.00000 0.15819 0.00000
|
|
147 19F+2 0.00000 -0.08880 0.00000 -0.04109 0.00000
|
|
148 19F-2 0.08880 0.00000 -0.04109 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 0.00000 0.01731
|
|
151 20F 0 0.00000 0.00000 0.00000 0.00000 0.02041
|
|
152 20F+1 -0.01000 0.00000 -0.03007 0.00000 0.00000
|
|
153 20F-1 0.00000 0.01000 0.00000 -0.03007 0.00000
|
|
154 20F+2 0.00000 0.03302 0.00000 0.02278 0.00000
|
|
155 20F-2 -0.03302 0.00000 0.02278 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00000 -0.01960
|
|
158 21G 0 0.00000 0.00000 0.00000 0.00000 0.00315
|
|
159 21G+1 0.04255 0.00000 -0.02632 0.00000 0.00000
|
|
160 21G-1 0.00000 -0.04255 0.00000 -0.02632 0.00000
|
|
161 21G+2 0.00000 0.03951 0.00000 0.02878 0.00000
|
|
162 21G-2 -0.03951 0.00000 0.02878 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00000 -0.13537
|
|
165 21G+4 0.00000 -0.02728 0.00000 0.00020 0.00000
|
|
166 21G-4 -0.02728 0.00000 -0.00020 0.00000 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 0.00000 -0.04240
|
|
168 22G+1 -0.02396 0.00000 -0.05747 0.00000 0.00000
|
|
169 22G-1 0.00000 0.02396 0.00000 -0.05747 0.00000
|
|
170 22G+2 0.00000 0.02137 0.00000 -0.00157 0.00000
|
|
171 22G-2 -0.02137 0.00000 -0.00157 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.00000 0.05570
|
|
174 22G+4 0.00000 0.01581 0.00000 -0.00094 0.00000
|
|
175 22G-4 0.01581 0.00000 0.00094 0.00000 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 0.00000 0.00748
|
|
177 23H+1 -0.00496 0.00000 0.05850 0.00000 0.00000
|
|
178 23H-1 0.00000 0.00496 0.00000 0.05850 0.00000
|
|
179 23H+2 0.00000 -0.04930 0.00000 -0.03527 0.00000
|
|
180 23H-2 0.04930 0.00000 -0.03527 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.00000 0.07503
|
|
183 23H+4 0.00000 0.02125 0.00000 0.00301 0.00000
|
|
184 23H-4 0.02125 0.00000 -0.00301 0.00000 0.00000
|
|
185 23H+5 0.00135 0.00000 -0.00037 0.00000 0.00000
|
|
186 23H-5 0.00000 0.00135 0.00000 0.00037 0.00000
|
|
187 3 H 1S 0.00000 0.18613 0.00000 0.00248 -0.09663
|
|
188 2S 0.00000 -0.96111 0.00000 0.11297 0.42431
|
|
189 3S 0.00000 1.30662 0.00000 -0.62414 -1.45984
|
|
190 4S 0.00000 1.24464 0.00000 -0.73850 -0.28049
|
|
191 5S 0.00000 0.04522 0.00000 -0.03050 -0.01013
|
|
192 6PX 0.03375 0.00000 0.02965 0.00000 0.00000
|
|
193 6PY 0.00000 -0.02633 0.00000 0.00887 -0.01208
|
|
194 6PZ 0.00000 0.01474 0.00000 0.02249 -0.02662
|
|
195 7PX 0.06578 0.00000 0.00815 0.00000 0.00000
|
|
196 7PY 0.00000 0.27579 0.00000 -0.03235 -0.07305
|
|
197 7PZ 0.00000 -0.07309 0.00000 -0.00944 -0.01295
|
|
198 8PX 0.95983 0.00000 0.14218 0.00000 0.00000
|
|
199 8PY 0.00000 -0.50035 0.00000 0.31548 0.05858
|
|
200 8PZ 0.00000 0.71028 0.00000 -0.21328 -1.24153
|
|
201 9PX -0.64503 0.00000 -0.60332 0.00000 0.00000
|
|
202 9PY 0.00000 -0.79383 0.00000 0.51392 0.21256
|
|
203 9PZ 0.00000 -0.22289 0.00000 0.21185 0.33478
|
|
204 10D 0 0.00000 -0.05007 0.00000 0.63733 0.28083
|
|
205 10D+1 -0.46897 0.00000 -0.02698 0.00000 0.00000
|
|
206 10D-1 0.00000 0.43150 0.00000 -0.06823 -0.41718
|
|
207 10D+2 0.00000 -0.28428 0.00000 -0.15071 0.13617
|
|
208 10D-2 0.36877 0.00000 0.17753 0.00000 0.00000
|
|
209 11D 0 0.00000 0.12558 0.00000 -0.60000 -0.50690
|
|
210 11D+1 0.68265 0.00000 0.05578 0.00000 0.00000
|
|
211 11D-1 0.00000 -0.69129 0.00000 0.09478 0.86222
|
|
212 11D+2 0.00000 0.28383 0.00000 0.15921 -0.23997
|
|
213 11D-2 -0.75813 0.00000 -0.35000 0.00000 0.00000
|
|
214 12D 0 0.00000 -0.46174 0.00000 0.07654 0.11364
|
|
215 12D+1 -0.23954 0.00000 0.03576 0.00000 0.00000
|
|
216 12D-1 0.00000 0.03305 0.00000 -0.07887 -0.22974
|
|
217 12D+2 0.00000 -0.21234 0.00000 0.31740 0.03945
|
|
218 12D-2 0.26403 0.00000 0.45451 0.00000 0.00000
|
|
219 13F 0 0.00000 0.07574 0.00000 0.11873 0.07156
|
|
220 13F+1 -0.06349 0.00000 -0.01257 0.00000 0.00000
|
|
221 13F-1 0.00000 -0.22875 0.00000 -0.28912 0.24400
|
|
222 13F+2 0.00000 -0.21863 0.00000 0.02349 0.28445
|
|
223 13F-2 -0.23563 0.00000 -0.01343 0.00000 0.00000
|
|
224 13F+3 -0.26606 0.00000 -0.36552 0.00000 0.00000
|
|
225 13F-3 0.00000 0.12620 0.00000 0.30597 0.06351
|
|
226 14F 0 0.00000 -0.19896 0.00000 -0.17966 -0.03103
|
|
227 14F+1 0.13933 0.00000 -0.09337 0.00000 0.00000
|
|
228 14F-1 0.00000 0.26784 0.00000 0.24954 -0.16103
|
|
229 14F+2 0.00000 0.14764 0.00000 -0.02109 -0.21504
|
|
230 14F-2 0.17500 0.00000 -0.07832 0.00000 0.00000
|
|
231 14F+3 0.19708 0.00000 0.42639 0.00000 0.00000
|
|
232 14F-3 0.00000 -0.12883 0.00000 -0.39773 -0.00663
|
|
233 15G 0 0.00000 0.07411 0.00000 -0.02654 -0.27387
|
|
234 15G+1 0.24750 0.00000 -0.21708 0.00000 0.00000
|
|
235 15G-1 0.00000 -0.04918 0.00000 0.10110 0.03815
|
|
236 15G+2 0.00000 0.21961 0.00000 -0.07294 -0.25073
|
|
237 15G-2 -0.14773 0.00000 0.16865 0.00000 0.00000
|
|
238 15G+3 0.36800 0.00000 -0.13743 0.00000 0.00000
|
|
239 15G-3 0.00000 -0.22163 0.00000 -0.07699 0.23080
|
|
240 15G+4 0.00000 -0.03221 0.00000 -0.15037 -0.03377
|
|
241 15G-4 -0.19447 0.00000 -0.50651 0.00000 0.00000
|
|
242 4 H 1S -0.16119 -0.09306 0.00215 -0.00124 -0.09663
|
|
243 2S 0.83234 0.48055 0.09784 -0.05649 0.42431
|
|
244 3S -1.13157 -0.65331 -0.54052 0.31207 -1.45984
|
|
245 4S -1.07789 -0.62232 -0.63956 0.36925 -0.28048
|
|
246 5S -0.03916 -0.02261 -0.02641 0.01525 -0.01013
|
|
247 6PX 0.02818 -0.00321 0.01406 0.00900 -0.01046
|
|
248 6PY 0.00321 -0.03189 0.00900 0.02446 0.00604
|
|
249 6PZ -0.01277 -0.00737 0.01947 -0.01124 -0.02662
|
|
250 7PX -0.19040 -0.14791 -0.02223 0.01754 -0.06326
|
|
251 7PY 0.14791 0.01961 0.01754 -0.00198 0.03652
|
|
252 7PZ 0.06330 0.03655 -0.00817 0.00472 -0.01295
|
|
253 8PX 0.61522 -0.19896 0.27215 -0.07504 0.05073
|
|
254 8PY 0.19896 -0.84496 -0.07504 0.18550 -0.02929
|
|
255 8PZ -0.61512 -0.35514 -0.18470 0.10664 -1.24153
|
|
256 9PX 0.43411 0.62304 0.23461 -0.48378 0.18409
|
|
257 9PY -0.62304 0.28532 -0.48378 -0.32401 -0.10628
|
|
258 9PZ 0.19303 0.11144 0.18347 -0.10592 0.33478
|
|
259 10D 0 0.04336 0.02504 0.55195 -0.31867 0.28083
|
|
260 10D+1 -0.44087 0.01623 -0.05792 0.01786 -0.36129
|
|
261 10D-1 -0.01623 0.45961 0.01786 -0.03729 0.20859
|
|
262 10D+2 0.03658 -0.34765 0.14213 0.09547 -0.06809
|
|
263 10D-2 0.30540 -0.03658 -0.06865 0.14213 0.11793
|
|
264 11D 0 -0.10876 -0.06279 -0.51962 0.30000 -0.50690
|
|
265 11D+1 0.68913 0.00374 0.08503 -0.01689 0.74671
|
|
266 11D-1 -0.00374 -0.68481 -0.01689 0.06553 -0.43111
|
|
267 11D+2 -0.20538 0.63955 -0.22049 -0.22270 0.11999
|
|
268 11D-2 -0.40240 0.20538 0.03191 -0.22049 -0.20782
|
|
269 12D 0 0.39988 0.23087 0.06629 -0.03827 0.11364
|
|
270 12D+1 -0.08467 0.08941 -0.05021 0.04964 -0.19896
|
|
271 12D-1 -0.08941 0.18792 0.04964 0.00711 0.11487
|
|
272 12D+2 0.02238 -0.25111 0.05937 0.42023 -0.01972
|
|
273 12D-2 0.22526 -0.02238 0.35168 0.05937 0.03416
|
|
274 13F 0 -0.06559 -0.03787 0.10282 -0.05936 0.07156
|
|
275 13F+1 0.15569 0.12654 -0.21998 0.11975 0.21131
|
|
276 13F-1 -0.12654 -0.00957 0.11975 -0.08170 -0.12200
|
|
277 13F+2 -0.19670 0.12207 -0.01599 -0.00420 -0.14223
|
|
278 13F-2 0.10506 0.19670 0.01426 -0.01599 0.24634
|
|
279 13F+3 0.13303 -0.23041 0.18276 0.31655 0.00000
|
|
280 13F-3 -0.10929 -0.06310 0.26498 -0.15299 0.06351
|
|
281 14F 0 0.17230 0.09948 -0.15559 0.08983 -0.03103
|
|
282 14F+1 -0.16605 -0.17631 0.16381 -0.14848 -0.13945
|
|
283 14F-1 0.17631 -0.03753 -0.14848 -0.00764 0.08051
|
|
284 14F+2 0.13971 -0.09434 -0.02478 -0.06401 0.10752
|
|
285 14F-2 -0.06698 -0.13971 -0.03540 -0.02478 -0.18623
|
|
286 14F+3 -0.09854 0.17068 -0.21320 -0.36926 0.00000
|
|
287 14F-3 0.11157 0.06442 -0.34444 0.19886 -0.00663
|
|
288 15G 0 -0.06418 -0.03705 -0.02299 0.01327 -0.27387
|
|
289 15G+1 0.09876 -0.08588 0.02155 -0.13778 0.03304
|
|
290 15G-1 0.08588 -0.19792 -0.13778 -0.13754 -0.01908
|
|
291 15G+2 0.03113 0.16570 0.10461 0.10825 0.12536
|
|
292 15G-2 -0.20164 -0.03113 -0.01254 0.10461 -0.21714
|
|
293 15G+3 -0.18400 0.31869 0.06871 0.11901 0.00000
|
|
294 15G-3 0.19194 0.11081 -0.06668 0.03850 0.23080
|
|
295 15G+4 0.07026 -0.15391 0.28444 0.34229 0.01688
|
|
296 15G-4 -0.07277 0.07026 -0.01385 -0.28444 0.02924
|
|
297 5 H 1S 0.16119 -0.09306 -0.00215 -0.00124 -0.09663
|
|
298 2S -0.83234 0.48055 -0.09784 -0.05649 0.42431
|
|
299 3S 1.13157 -0.65331 0.54052 0.31207 -1.45984
|
|
300 4S 1.07789 -0.62232 0.63956 0.36925 -0.28048
|
|
301 5S 0.03916 -0.02261 0.02641 0.01525 -0.01013
|
|
302 6PX 0.02818 0.00321 0.01406 -0.00900 0.01046
|
|
303 6PY -0.00321 -0.03189 -0.00900 0.02446 0.00604
|
|
304 6PZ 0.01277 -0.00737 -0.01947 -0.01124 -0.02662
|
|
305 7PX -0.19040 0.14791 -0.02223 -0.01754 0.06326
|
|
306 7PY -0.14791 0.01961 -0.01754 -0.00198 0.03652
|
|
307 7PZ -0.06330 0.03655 0.00817 0.00472 -0.01295
|
|
308 8PX 0.61522 0.19896 0.27215 0.07504 -0.05073
|
|
309 8PY -0.19896 -0.84496 0.07504 0.18550 -0.02929
|
|
310 8PZ 0.61512 -0.35514 0.18470 0.10664 -1.24153
|
|
311 9PX 0.43411 -0.62304 0.23461 0.48378 -0.18409
|
|
312 9PY 0.62304 0.28532 0.48378 -0.32401 -0.10628
|
|
313 9PZ -0.19303 0.11144 -0.18347 -0.10592 0.33478
|
|
314 10D 0 -0.04336 0.02504 -0.55195 -0.31867 0.28083
|
|
315 10D+1 -0.44087 -0.01623 -0.05792 -0.01786 0.36129
|
|
316 10D-1 0.01623 0.45961 -0.01786 -0.03729 0.20859
|
|
317 10D+2 -0.03658 -0.34765 -0.14213 0.09547 -0.06809
|
|
318 10D-2 0.30540 0.03658 -0.06865 -0.14213 -0.11793
|
|
319 11D 0 0.10876 -0.06279 0.51962 0.30000 -0.50690
|
|
320 11D+1 0.68913 -0.00374 0.08503 0.01689 -0.74671
|
|
321 11D-1 0.00374 -0.68481 0.01689 0.06553 -0.43111
|
|
322 11D+2 0.20538 0.63955 0.22049 -0.22270 0.11999
|
|
323 11D-2 -0.40240 -0.20538 0.03191 0.22049 0.20782
|
|
324 12D 0 -0.39988 0.23087 -0.06629 -0.03827 0.11364
|
|
325 12D+1 -0.08467 -0.08941 -0.05021 -0.04964 0.19896
|
|
326 12D-1 0.08941 0.18792 -0.04964 0.00711 0.11487
|
|
327 12D+2 -0.02238 -0.25111 -0.05937 0.42023 -0.01972
|
|
328 12D-2 0.22526 0.02238 0.35168 -0.05937 -0.03416
|
|
329 13F 0 0.06559 -0.03787 -0.10282 -0.05936 0.07156
|
|
330 13F+1 0.15569 -0.12654 -0.21998 -0.11975 -0.21131
|
|
331 13F-1 0.12654 -0.00957 -0.11975 -0.08170 -0.12200
|
|
332 13F+2 0.19670 0.12207 0.01599 -0.00420 -0.14223
|
|
333 13F-2 0.10506 -0.19670 0.01426 0.01599 -0.24634
|
|
334 13F+3 0.13303 0.23041 0.18276 -0.31655 0.00000
|
|
335 13F-3 0.10929 -0.06310 -0.26498 -0.15299 0.06351
|
|
336 14F 0 -0.17230 0.09948 0.15559 0.08983 -0.03103
|
|
337 14F+1 -0.16605 0.17631 0.16381 0.14848 0.13945
|
|
338 14F-1 -0.17631 -0.03753 0.14848 -0.00764 0.08051
|
|
339 14F+2 -0.13971 -0.09434 0.02478 -0.06401 0.10752
|
|
340 14F-2 -0.06698 0.13971 -0.03540 0.02478 0.18623
|
|
341 14F+3 -0.09854 -0.17068 -0.21320 0.36926 0.00000
|
|
342 14F-3 -0.11157 0.06442 0.34444 0.19886 -0.00663
|
|
343 15G 0 0.06418 -0.03705 0.02299 0.01327 -0.27387
|
|
344 15G+1 0.09876 0.08588 0.02155 0.13778 -0.03304
|
|
345 15G-1 -0.08588 -0.19792 0.13778 -0.13754 -0.01908
|
|
346 15G+2 -0.03113 0.16570 -0.10461 0.10825 0.12536
|
|
347 15G-2 -0.20164 0.03113 -0.01254 -0.10461 0.21714
|
|
348 15G+3 -0.18400 -0.31869 0.06871 -0.11901 0.00000
|
|
349 15G-3 -0.19194 0.11081 0.06668 0.03850 0.23080
|
|
350 15G+4 -0.07026 -0.15391 -0.28444 0.34229 0.01688
|
|
351 15G-4 -0.07277 -0.07026 -0.01385 0.28444 -0.02924
|
|
306 307 308 309 310
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 14.39339 14.39339 14.46293 14.55535 14.55535
|
|
1 1 C 1S 0.00000 0.00000 0.07426 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.05560 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.09949 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -4.93690 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 5.32451 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -1.37730 0.00000 0.00000
|
|
7 7PX 0.00000 0.49364 0.00000 0.00000 0.34847
|
|
8 7PY 0.49364 0.00000 0.00000 0.34847 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.15709 0.00000 0.00000
|
|
10 8PX 0.00000 -2.02608 0.00000 0.00000 -1.12068
|
|
11 8PY -2.02608 0.00000 0.00000 -1.12068 0.00000
|
|
12 8PZ 0.00000 0.00000 1.21045 0.00000 0.00000
|
|
13 9PX 0.00000 3.75445 0.00000 0.00000 3.43837
|
|
14 9PY 3.75445 0.00000 0.00000 3.43837 0.00000
|
|
15 9PZ 0.00000 0.00000 -3.25128 0.00000 0.00000
|
|
16 10PX 0.00000 -0.49932 0.00000 0.00000 -0.52163
|
|
17 10PY -0.49932 0.00000 0.00000 -0.52163 0.00000
|
|
18 10PZ 0.00000 0.00000 1.73629 0.00000 0.00000
|
|
19 11PX 0.00000 -0.24712 0.00000 0.00000 -0.08761
|
|
20 11PY -0.24712 0.00000 0.00000 -0.08761 0.00000
|
|
21 11PZ 0.00000 0.00000 0.27788 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.13708 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.29584 0.00000 0.00000 0.00389
|
|
24 12D-1 -0.29584 0.00000 0.00000 0.00389 0.00000
|
|
25 12D+2 -0.33816 0.00000 0.00000 -0.33930 0.00000
|
|
26 12D-2 0.00000 -0.33816 0.00000 0.00000 -0.33930
|
|
27 13D 0 0.00000 0.00000 -0.00209 0.00000 0.00000
|
|
28 13D+1 0.00000 0.40412 0.00000 0.00000 0.36478
|
|
29 13D-1 0.40412 0.00000 0.00000 0.36478 0.00000
|
|
30 13D+2 0.82924 0.00000 0.00000 0.64149 0.00000
|
|
31 13D-2 0.00000 0.82924 0.00000 0.00000 0.64149
|
|
32 14D 0 0.00000 0.00000 -1.23978 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.87213 0.00000 0.00000 -1.98344
|
|
34 14D-1 -0.87213 0.00000 0.00000 -1.98344 0.00000
|
|
35 14D+2 -1.81312 0.00000 0.00000 -1.46121 0.00000
|
|
36 14D-2 0.00000 -1.81312 0.00000 0.00000 -1.46121
|
|
37 15D 0 0.00000 0.00000 0.82613 0.00000 0.00000
|
|
38 15D+1 0.00000 -0.23831 0.00000 0.00000 -0.73561
|
|
39 15D-1 -0.23831 0.00000 0.00000 -0.73561 0.00000
|
|
40 15D+2 -0.00171 0.00000 0.00000 0.40307 0.00000
|
|
41 15D-2 0.00000 -0.00171 0.00000 0.00000 0.40307
|
|
42 16F 0 0.00000 0.00000 -0.32669 0.00000 0.00000
|
|
43 16F+1 0.00000 0.41131 0.00000 0.00000 0.06423
|
|
44 16F-1 0.41131 0.00000 0.00000 0.06423 0.00000
|
|
45 16F+2 -0.08279 0.00000 0.00000 -0.29544 0.00000
|
|
46 16F-2 0.00000 -0.08279 0.00000 0.00000 -0.29544
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.51800 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.85374 0.00000 0.00000
|
|
50 17F+1 0.00000 -0.92148 0.00000 0.00000 0.00270
|
|
51 17F-1 -0.92148 0.00000 0.00000 0.00270 0.00000
|
|
52 17F+2 -0.14217 0.00000 0.00000 0.55677 0.00000
|
|
53 17F-2 0.00000 -0.14217 0.00000 0.00000 0.55677
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.92043 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 1.37245 0.00000 0.00000
|
|
57 18F+1 0.00000 -1.03411 0.00000 0.00000 -0.38438
|
|
58 18F-1 -1.03411 0.00000 0.00000 -0.38438 0.00000
|
|
59 18F+2 0.38823 0.00000 0.00000 1.18142 0.00000
|
|
60 18F-2 0.00000 0.38823 0.00000 0.00000 1.18142
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -1.30549 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 -0.22111 0.00000 0.00000
|
|
64 19G+1 0.00000 -0.08581 0.00000 0.00000 -0.03061
|
|
65 19G-1 -0.08581 0.00000 0.00000 -0.03061 0.00000
|
|
66 19G+2 0.18369 0.00000 0.00000 -0.14291 0.00000
|
|
67 19G-2 0.00000 0.18369 0.00000 0.00000 -0.14291
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 -0.13174 0.00000 0.00000
|
|
70 19G+4 0.00776 0.00000 0.00000 -0.21680 0.00000
|
|
71 19G-4 0.00000 -0.00776 0.00000 0.00000 0.21680
|
|
72 20G 0 0.00000 0.00000 0.07611 0.00000 0.00000
|
|
73 20G+1 0.00000 0.38809 0.00000 0.00000 0.60693
|
|
74 20G-1 0.38809 0.00000 0.00000 0.60693 0.00000
|
|
75 20G+2 0.61923 0.00000 0.00000 -0.17094 0.00000
|
|
76 20G-2 0.00000 0.61923 0.00000 0.00000 -0.17094
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.88713 0.00000 0.00000
|
|
79 20G+4 0.86284 0.00000 0.00000 0.51684 0.00000
|
|
80 20G-4 0.00000 -0.86284 0.00000 0.00000 -0.51684
|
|
81 21H 0 0.00000 0.00000 -0.05306 0.00000 0.00000
|
|
82 21H+1 0.00000 0.33215 0.00000 0.00000 -0.39347
|
|
83 21H-1 0.33215 0.00000 0.00000 -0.39347 0.00000
|
|
84 21H+2 -0.08891 0.00000 0.00000 0.03031 0.00000
|
|
85 21H-2 0.00000 -0.08891 0.00000 0.00000 0.03031
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 -0.23831 0.00000 0.00000
|
|
88 21H+4 -0.26629 0.00000 0.00000 -0.37376 0.00000
|
|
89 21H-4 0.00000 0.26629 0.00000 0.00000 0.37376
|
|
90 21H+5 0.00000 -0.04377 0.00000 0.00000 -0.18405
|
|
91 21H-5 0.04377 0.00000 0.00000 0.18405 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.00177 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.03295 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.08808 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.22850 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 -1.53010 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 -0.74673 0.00000 0.00000
|
|
99 8PX 0.00000 0.00273 0.00000 0.00000 0.00178
|
|
100 8PY 0.00273 0.00000 0.00000 0.00178 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00162 0.00000 0.00000
|
|
102 9PX 0.00000 -0.00195 0.00000 0.00000 -0.00026
|
|
103 9PY -0.00195 0.00000 0.00000 -0.00026 0.00000
|
|
104 9PZ 0.00000 0.00000 -0.00766 0.00000 0.00000
|
|
105 10PX 0.00000 -0.02162 0.00000 0.00000 0.00997
|
|
106 10PY -0.02162 0.00000 0.00000 0.00997 0.00000
|
|
107 10PZ 0.00000 0.00000 -0.13332 0.00000 0.00000
|
|
108 11PX 0.00000 0.00706 0.00000 0.00000 -0.12332
|
|
109 11PY 0.00706 0.00000 0.00000 -0.12332 0.00000
|
|
110 11PZ 0.00000 0.00000 0.55024 0.00000 0.00000
|
|
111 12PX 0.00000 0.38346 0.00000 0.00000 0.54721
|
|
112 12PY 0.38346 0.00000 0.00000 0.54721 0.00000
|
|
113 12PZ 0.00000 0.00000 0.92925 0.00000 0.00000
|
|
114 13PX 0.00000 0.03528 0.00000 0.00000 0.05561
|
|
115 13PY 0.03528 0.00000 0.00000 0.05561 0.00000
|
|
116 13PZ 0.00000 0.00000 0.06162 0.00000 0.00000
|
|
117 14D 0 0.00000 0.00000 -0.05573 0.00000 0.00000
|
|
118 14D+1 0.00000 -0.31215 0.00000 0.00000 -0.42287
|
|
119 14D-1 -0.31215 0.00000 0.00000 -0.42287 0.00000
|
|
120 14D+2 0.02565 0.00000 0.00000 -0.17645 0.00000
|
|
121 14D-2 0.00000 0.02565 0.00000 0.00000 -0.17645
|
|
122 15D 0 0.00000 0.00000 -0.22208 0.00000 0.00000
|
|
123 15D+1 0.00000 -0.10363 0.00000 0.00000 -0.04966
|
|
124 15D-1 -0.10363 0.00000 0.00000 -0.04966 0.00000
|
|
125 15D+2 -0.09324 0.00000 0.00000 -0.03919 0.00000
|
|
126 15D-2 0.00000 -0.09324 0.00000 0.00000 -0.03919
|
|
127 16D 0 0.00000 0.00000 -0.03399 0.00000 0.00000
|
|
128 16D+1 0.00000 0.08436 0.00000 0.00000 0.08968
|
|
129 16D-1 0.08436 0.00000 0.00000 0.08968 0.00000
|
|
130 16D+2 0.06919 0.00000 0.00000 0.05240 0.00000
|
|
131 16D-2 0.00000 0.06919 0.00000 0.00000 0.05240
|
|
132 17D 0 0.00000 0.00000 0.03929 0.00000 0.00000
|
|
133 17D+1 0.00000 -0.04663 0.00000 0.00000 -0.04940
|
|
134 17D-1 -0.04663 0.00000 0.00000 -0.04940 0.00000
|
|
135 17D+2 -0.03375 0.00000 0.00000 -0.02877 0.00000
|
|
136 17D-2 0.00000 -0.03375 0.00000 0.00000 -0.02877
|
|
137 18F 0 0.00000 0.00000 -0.21628 0.00000 0.00000
|
|
138 18F+1 0.00000 0.18752 0.00000 0.00000 0.17514
|
|
139 18F-1 0.18752 0.00000 0.00000 0.17514 0.00000
|
|
140 18F+2 -0.01556 0.00000 0.00000 0.19171 0.00000
|
|
141 18F-2 0.00000 -0.01556 0.00000 0.00000 0.19171
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.06503 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 0.03248 0.00000 0.00000
|
|
145 19F+1 0.00000 0.00973 0.00000 0.00000 0.04941
|
|
146 19F-1 0.00973 0.00000 0.00000 0.04941 0.00000
|
|
147 19F+2 0.10405 0.00000 0.00000 0.03092 0.00000
|
|
148 19F-2 0.00000 0.10405 0.00000 0.00000 0.03092
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 -0.03597 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 0.03822 0.00000 0.00000
|
|
152 20F+1 0.00000 -0.01692 0.00000 0.00000 -0.04028
|
|
153 20F-1 -0.01692 0.00000 0.00000 -0.04028 0.00000
|
|
154 20F+2 -0.04062 0.00000 0.00000 -0.02719 0.00000
|
|
155 20F-2 0.00000 -0.04062 0.00000 0.00000 -0.02719
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.01449 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 0.15239 0.00000 0.00000
|
|
159 21G+1 0.00000 -0.07549 0.00000 0.00000 -0.05243
|
|
160 21G-1 -0.07549 0.00000 0.00000 -0.05243 0.00000
|
|
161 21G+2 -0.05246 0.00000 0.00000 -0.13586 0.00000
|
|
162 21G-2 0.00000 -0.05246 0.00000 0.00000 -0.13586
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 -0.03196 0.00000 0.00000
|
|
165 21G+4 -0.00699 0.00000 0.00000 -0.01098 0.00000
|
|
166 21G-4 0.00000 0.00699 0.00000 0.00000 0.01098
|
|
167 22G 0 0.00000 0.00000 -0.06425 0.00000 0.00000
|
|
168 22G+1 0.00000 0.04836 0.00000 0.00000 0.00465
|
|
169 22G-1 0.04836 0.00000 0.00000 0.00465 0.00000
|
|
170 22G+2 -0.01099 0.00000 0.00000 0.04434 0.00000
|
|
171 22G-2 0.00000 -0.01099 0.00000 0.00000 0.04434
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.01844 0.00000 0.00000
|
|
174 22G+4 0.00225 0.00000 0.00000 0.00685 0.00000
|
|
175 22G-4 0.00000 -0.00225 0.00000 0.00000 -0.00685
|
|
176 23H 0 0.00000 0.00000 -0.01554 0.00000 0.00000
|
|
177 23H+1 0.00000 -0.01533 0.00000 0.00000 0.01911
|
|
178 23H-1 -0.01533 0.00000 0.00000 0.01911 0.00000
|
|
179 23H+2 0.04791 0.00000 0.00000 0.02934 0.00000
|
|
180 23H-2 0.00000 0.04791 0.00000 0.00000 0.02934
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 -0.00880 0.00000 0.00000
|
|
183 23H+4 0.01048 0.00000 0.00000 0.00527 0.00000
|
|
184 23H-4 0.00000 -0.01048 0.00000 0.00000 -0.00527
|
|
185 23H+5 0.00000 -0.00023 0.00000 0.00000 0.00233
|
|
186 23H-5 0.00023 0.00000 0.00000 -0.00233 0.00000
|
|
187 3 H 1S 0.55524 0.00000 0.54232 0.51581 0.00000
|
|
188 2S -1.97717 0.00000 -1.52287 -1.83029 0.00000
|
|
189 3S -1.49273 0.00000 -2.43926 -1.74849 0.00000
|
|
190 4S 1.55722 0.00000 1.86919 0.96804 0.00000
|
|
191 5S 0.10313 0.00000 0.14030 -0.06388 0.00000
|
|
192 6PX 0.00000 -0.10659 0.00000 0.00000 -0.02298
|
|
193 6PY -0.15616 0.00000 0.04044 -0.05786 0.00000
|
|
194 6PZ -0.14659 0.00000 0.05922 0.18685 0.00000
|
|
195 7PX 0.00000 -0.01814 0.00000 0.00000 -0.05304
|
|
196 7PY 0.50651 0.00000 0.31617 0.44967 0.00000
|
|
197 7PZ -0.13335 0.00000 -0.10660 -0.17662 0.00000
|
|
198 8PX 0.00000 -0.49298 0.00000 0.00000 -0.12117
|
|
199 8PY 0.08316 0.00000 0.81347 0.83952 0.00000
|
|
200 8PZ -1.13282 0.00000 0.10366 0.39689 0.00000
|
|
201 9PX 0.00000 0.00474 0.00000 0.00000 -0.27460
|
|
202 9PY -0.88947 0.00000 -1.14497 -0.27121 0.00000
|
|
203 9PZ 0.39218 0.00000 0.41800 0.46268 0.00000
|
|
204 10D 0 -0.14217 0.00000 -0.32934 0.09380 0.00000
|
|
205 10D+1 0.00000 -0.25888 0.00000 0.00000 -0.04100
|
|
206 10D-1 -0.01899 0.00000 -0.49369 -0.48257 0.00000
|
|
207 10D+2 -0.38273 0.00000 -0.28529 -0.07746 0.00000
|
|
208 10D-2 0.00000 0.12135 0.00000 0.00000 0.08954
|
|
209 11D 0 -0.22003 0.00000 0.49657 0.05907 0.00000
|
|
210 11D+1 0.00000 0.20966 0.00000 0.00000 0.09231
|
|
211 11D-1 0.43553 0.00000 0.40568 0.07952 0.00000
|
|
212 11D+2 0.16418 0.00000 0.46303 0.19220 0.00000
|
|
213 11D-2 0.00000 0.17665 0.00000 0.00000 0.00469
|
|
214 12D 0 -0.02510 0.00000 -0.34122 0.17110 0.00000
|
|
215 12D+1 0.00000 -0.25226 0.00000 0.00000 -0.35597
|
|
216 12D-1 -0.15111 0.00000 -0.62660 -0.05741 0.00000
|
|
217 12D+2 -0.52699 0.00000 -0.64794 -0.06946 0.00000
|
|
218 12D-2 0.00000 0.12193 0.00000 0.00000 0.19973
|
|
219 13F 0 0.01368 0.00000 -0.03347 -0.42399 0.00000
|
|
220 13F+1 0.00000 -0.00144 0.00000 0.00000 0.10409
|
|
221 13F-1 0.55980 0.00000 -0.05960 -0.22577 0.00000
|
|
222 13F+2 0.11138 0.00000 -0.16267 -0.46187 0.00000
|
|
223 13F-2 0.00000 -0.00886 0.00000 0.00000 -0.21957
|
|
224 13F+3 0.00000 0.16447 0.00000 0.00000 -0.05433
|
|
225 13F-3 0.27547 0.00000 -0.06415 0.04070 0.00000
|
|
226 14F 0 0.00359 0.00000 -0.05098 0.26946 0.00000
|
|
227 14F+1 0.00000 0.02040 0.00000 0.00000 0.02847
|
|
228 14F-1 -0.27073 0.00000 0.02112 0.09854 0.00000
|
|
229 14F+2 -0.12871 0.00000 -0.06320 0.31234 0.00000
|
|
230 14F-2 0.00000 0.01542 0.00000 0.00000 0.21475
|
|
231 14F+3 0.00000 0.02629 0.00000 0.00000 0.12397
|
|
232 14F-3 -0.02670 0.00000 0.20517 -0.05231 0.00000
|
|
233 15G 0 -0.03933 0.00000 0.02164 0.00249 0.00000
|
|
234 15G+1 0.00000 -0.07494 0.00000 0.00000 0.07660
|
|
235 15G-1 -0.10181 0.00000 0.00196 -0.12085 0.00000
|
|
236 15G+2 -0.24454 0.00000 0.00732 0.07093 0.00000
|
|
237 15G-2 0.00000 -0.04452 0.00000 0.00000 -0.32579
|
|
238 15G+3 0.00000 -0.16625 0.00000 0.00000 0.05011
|
|
239 15G-3 0.11143 0.00000 0.19248 -0.23986 0.00000
|
|
240 15G+4 -0.16800 0.00000 0.18503 -0.07119 0.00000
|
|
241 15G-4 0.00000 -0.10678 0.00000 0.00000 0.02595
|
|
242 4 H 1S -0.27762 0.48085 0.54232 -0.25790 0.44670
|
|
243 2S 0.98858 -1.71228 -1.52287 0.91514 -1.58508
|
|
244 3S 0.74636 -1.29274 -2.43926 0.87425 -1.51424
|
|
245 4S -0.77861 1.34859 1.86919 -0.48402 0.83834
|
|
246 5S -0.05157 0.08931 0.14030 0.03194 -0.05533
|
|
247 6PX 0.02146 -0.14377 0.03502 0.01511 -0.04914
|
|
248 6PY -0.11898 0.02146 -0.02022 -0.03170 0.01511
|
|
249 6PZ 0.07329 -0.12695 0.05922 -0.09343 0.16182
|
|
250 7PX -0.22718 0.37535 0.27381 -0.21768 0.32399
|
|
251 7PY 0.11303 -0.22718 -0.15809 0.07264 -0.21768
|
|
252 7PZ 0.06667 -0.11548 -0.10660 0.08831 -0.15296
|
|
253 8PX -0.24947 -0.06088 0.70449 -0.41599 0.59935
|
|
254 8PY -0.34895 -0.24947 -0.40674 0.11900 -0.41599
|
|
255 8PZ 0.56641 -0.98105 0.10366 -0.19844 0.34371
|
|
256 9PX 0.38721 -0.66592 -0.99157 -0.00147 -0.27205
|
|
257 9PY -0.21881 0.38721 0.57248 -0.27375 -0.00147
|
|
258 9PZ -0.19609 0.33963 0.41800 -0.23134 0.40069
|
|
259 10D 0 0.07108 -0.12312 -0.32934 -0.04690 0.08123
|
|
260 10D+1 -0.10388 -0.07896 -0.42754 0.19121 -0.37218
|
|
261 10D-1 -0.19891 -0.10388 0.24684 -0.15139 0.19121
|
|
262 10D+2 -0.00467 0.21828 0.14264 0.04779 0.07231
|
|
263 10D-2 0.21828 -0.25671 -0.24706 0.07231 -0.03571
|
|
264 11D 0 0.11002 -0.19055 0.49657 -0.02954 0.05116
|
|
265 11D+1 -0.09781 0.37906 0.35133 0.00554 0.08272
|
|
266 11D-1 0.26612 -0.09781 -0.20284 0.08911 0.00554
|
|
267 11D+2 0.17353 0.00540 -0.23151 0.05157 -0.08120
|
|
268 11D-2 0.00540 0.16729 0.40099 -0.08120 0.14532
|
|
269 12D 0 0.01255 -0.02174 -0.34122 -0.08555 0.14818
|
|
270 12D+1 -0.04380 -0.17639 -0.54265 -0.12928 -0.13205
|
|
271 12D-1 -0.22697 -0.04380 0.31330 -0.28133 -0.12928
|
|
272 12D+2 -0.04030 0.28099 0.32397 0.13243 0.11656
|
|
273 12D-2 0.28099 -0.36476 -0.56113 0.11656 -0.00217
|
|
274 13F 0 -0.00684 0.01185 -0.03347 0.21199 -0.36718
|
|
275 13F+1 -0.24302 0.41949 -0.05161 0.14284 -0.14330
|
|
276 13F-1 0.13887 -0.24302 0.02980 0.02163 0.14284
|
|
277 13F+2 0.02120 -0.05207 0.08133 -0.28015 0.10492
|
|
278 13F-2 -0.05207 0.08132 -0.14087 0.10492 -0.40130
|
|
279 13F+3 -0.14243 -0.08223 0.00000 0.04705 0.02717
|
|
280 13F-3 -0.13773 0.23856 -0.06415 -0.02035 0.03525
|
|
281 14F 0 -0.00180 0.00311 -0.05098 -0.13473 0.23336
|
|
282 14F+1 0.12606 -0.19795 0.01829 -0.03034 0.08102
|
|
283 14F-1 -0.05239 0.12606 -0.01056 0.04598 -0.03034
|
|
284 14F+2 -0.02061 0.06241 0.03160 0.23915 -0.04226
|
|
285 14F-2 0.06241 -0.09268 -0.05473 -0.04226 0.28794
|
|
286 14F+3 -0.02276 -0.01314 0.00000 -0.10736 -0.06199
|
|
287 14F-3 0.01335 -0.02312 0.20517 0.02615 -0.04530
|
|
288 15G 0 0.01967 -0.03406 0.02164 -0.00125 0.00216
|
|
289 15G+1 0.01164 -0.09509 0.00170 0.08550 -0.07149
|
|
290 15G-1 -0.08166 0.01164 -0.00098 0.02724 0.08550
|
|
291 15G+2 -0.09453 0.08661 -0.00366 -0.22661 -0.17178
|
|
292 15G-2 0.08661 -0.19454 0.00634 -0.17178 -0.02825
|
|
293 15G+3 0.14398 0.08312 0.00000 -0.04340 -0.02505
|
|
294 15G-3 -0.05572 0.09650 0.19248 0.11993 -0.20772
|
|
295 15G+4 0.03809 0.11899 -0.09252 -0.03726 0.01959
|
|
296 15G-4 -0.11899 0.09931 -0.16024 -0.01959 0.05988
|
|
297 5 H 1S -0.27762 -0.48085 0.54232 -0.25790 -0.44670
|
|
298 2S 0.98858 1.71228 -1.52287 0.91514 1.58508
|
|
299 3S 0.74636 1.29274 -2.43926 0.87425 1.51424
|
|
300 4S -0.77861 -1.34859 1.86919 -0.48402 -0.83834
|
|
301 5S -0.05157 -0.08931 0.14030 0.03194 0.05533
|
|
302 6PX -0.02146 -0.14377 -0.03502 -0.01511 -0.04914
|
|
303 6PY -0.11898 -0.02146 -0.02022 -0.03170 -0.01511
|
|
304 6PZ 0.07329 0.12695 0.05922 -0.09343 -0.16182
|
|
305 7PX 0.22718 0.37535 -0.27381 0.21768 0.32399
|
|
306 7PY 0.11303 0.22718 -0.15809 0.07264 0.21768
|
|
307 7PZ 0.06667 0.11548 -0.10660 0.08831 0.15296
|
|
308 8PX 0.24947 -0.06088 -0.70449 0.41599 0.59935
|
|
309 8PY -0.34895 0.24947 -0.40674 0.11900 0.41599
|
|
310 8PZ 0.56641 0.98105 0.10366 -0.19844 -0.34371
|
|
311 9PX -0.38721 -0.66592 0.99157 0.00147 -0.27205
|
|
312 9PY -0.21881 -0.38721 0.57248 -0.27375 0.00147
|
|
313 9PZ -0.19609 -0.33963 0.41800 -0.23134 -0.40069
|
|
314 10D 0 0.07108 0.12312 -0.32934 -0.04690 -0.08123
|
|
315 10D+1 0.10388 -0.07896 0.42754 -0.19121 -0.37218
|
|
316 10D-1 -0.19891 0.10388 0.24684 -0.15139 -0.19121
|
|
317 10D+2 -0.00467 -0.21828 0.14264 0.04779 -0.07231
|
|
318 10D-2 -0.21828 -0.25671 0.24706 -0.07231 -0.03571
|
|
319 11D 0 0.11002 0.19055 0.49657 -0.02954 -0.05116
|
|
320 11D+1 0.09781 0.37906 -0.35133 -0.00554 0.08272
|
|
321 11D-1 0.26612 0.09781 -0.20284 0.08911 -0.00554
|
|
322 11D+2 0.17353 -0.00540 -0.23151 0.05157 0.08120
|
|
323 11D-2 -0.00540 0.16729 -0.40099 0.08120 0.14532
|
|
324 12D 0 0.01255 0.02174 -0.34122 -0.08555 -0.14818
|
|
325 12D+1 0.04380 -0.17639 0.54265 0.12928 -0.13205
|
|
326 12D-1 -0.22697 0.04380 0.31330 -0.28133 0.12928
|
|
327 12D+2 -0.04030 -0.28099 0.32397 0.13243 -0.11656
|
|
328 12D-2 -0.28099 -0.36476 0.56113 -0.11656 -0.00217
|
|
329 13F 0 -0.00684 -0.01185 -0.03347 0.21199 0.36718
|
|
330 13F+1 0.24302 0.41949 0.05161 -0.14284 -0.14330
|
|
331 13F-1 0.13887 0.24302 0.02980 0.02163 -0.14284
|
|
332 13F+2 0.02120 0.05207 0.08133 -0.28015 -0.10492
|
|
333 13F-2 0.05207 0.08132 0.14087 -0.10492 -0.40130
|
|
334 13F+3 0.14243 -0.08223 0.00000 -0.04705 0.02717
|
|
335 13F-3 -0.13773 -0.23856 -0.06415 -0.02035 -0.03525
|
|
336 14F 0 -0.00180 -0.00311 -0.05098 -0.13473 -0.23336
|
|
337 14F+1 -0.12606 -0.19795 -0.01829 0.03034 0.08102
|
|
338 14F-1 -0.05239 -0.12606 -0.01056 0.04598 0.03034
|
|
339 14F+2 -0.02061 -0.06241 0.03160 0.23915 0.04226
|
|
340 14F-2 -0.06241 -0.09268 0.05473 0.04226 0.28794
|
|
341 14F+3 0.02276 -0.01314 0.00000 0.10736 -0.06199
|
|
342 14F-3 0.01335 0.02312 0.20517 0.02615 0.04530
|
|
343 15G 0 0.01967 0.03406 0.02164 -0.00125 -0.00216
|
|
344 15G+1 -0.01164 -0.09509 -0.00170 -0.08550 -0.07149
|
|
345 15G-1 -0.08166 -0.01164 -0.00098 0.02724 -0.08550
|
|
346 15G+2 -0.09453 -0.08661 -0.00366 -0.22661 0.17178
|
|
347 15G-2 -0.08661 -0.19454 -0.00634 0.17178 -0.02825
|
|
348 15G+3 -0.14398 0.08312 0.00000 0.04340 -0.02505
|
|
349 15G-3 -0.05572 -0.09650 0.19248 0.11993 0.20772
|
|
350 15G+4 0.03809 -0.11899 -0.09252 -0.03726 -0.01959
|
|
351 15G-4 0.11899 0.09931 0.16024 0.01959 0.05988
|
|
311 312 313 314 315
|
|
(E)--V (E)--V (A1)--V (A2)--V (E)--V
|
|
Eigenvalues -- 14.69506 14.69506 14.86028 14.86588 14.89685
|
|
1 1 C 1S 0.00000 0.00000 0.02708 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.01656 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.37016 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.37184 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.92556 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.18806 0.00000 0.00000
|
|
7 7PX 0.00000 0.16001 0.00000 0.00000 0.00000
|
|
8 7PY 0.16001 0.00000 0.00000 0.00000 0.06441
|
|
9 7PZ 0.00000 0.00000 0.00135 0.00000 0.00000
|
|
10 8PX 0.00000 -0.58906 0.00000 0.00000 0.00000
|
|
11 8PY -0.58906 0.00000 0.00000 0.00000 -1.33147
|
|
12 8PZ 0.00000 0.00000 -0.06854 0.00000 0.00000
|
|
13 9PX 0.00000 -0.77604 0.00000 0.00000 0.00000
|
|
14 9PY -0.77604 0.00000 0.00000 0.00000 6.10268
|
|
15 9PZ 0.00000 0.00000 -1.64638 0.00000 0.00000
|
|
16 10PX 0.00000 -1.61669 0.00000 0.00000 0.00000
|
|
17 10PY -1.61669 0.00000 0.00000 0.00000 3.22481
|
|
18 10PZ 0.00000 0.00000 1.83945 0.00000 0.00000
|
|
19 11PX 0.00000 -0.07344 0.00000 0.00000 0.00000
|
|
20 11PY -0.07344 0.00000 0.00000 0.00000 -0.12037
|
|
21 11PZ 0.00000 0.00000 0.04094 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.12860 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.06617 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.06617 0.00000 0.00000 0.00000 0.35155
|
|
25 12D+2 -0.06033 0.00000 0.00000 0.00000 0.05366
|
|
26 12D-2 0.00000 -0.06033 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.02326 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.01948 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.01948 0.00000 0.00000 0.00000 -0.28312
|
|
30 13D+2 -0.05266 0.00000 0.00000 0.00000 -0.25210
|
|
31 13D-2 0.00000 -0.05266 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.33245 0.00000 0.00000
|
|
33 14D+1 0.00000 1.74300 0.00000 0.00000 0.00000
|
|
34 14D-1 1.74300 0.00000 0.00000 0.00000 -1.86540
|
|
35 14D+2 2.33148 0.00000 0.00000 0.00000 -1.53646
|
|
36 14D-2 0.00000 2.33148 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.28075 0.00000 0.00000
|
|
38 15D+1 0.00000 -0.08895 0.00000 0.00000 0.00000
|
|
39 15D-1 -0.08895 0.00000 0.00000 0.00000 -0.30264
|
|
40 15D+2 0.54431 0.00000 0.00000 0.00000 -0.67143
|
|
41 15D-2 0.00000 0.54431 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 -0.04476 0.00000 0.00000
|
|
43 16F+1 0.00000 0.43761 0.00000 0.00000 0.00000
|
|
44 16F-1 0.43761 0.00000 0.00000 0.00000 0.02446
|
|
45 16F+2 0.52736 0.00000 0.00000 0.00000 0.08410
|
|
46 16F-2 0.00000 0.52736 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 -0.98794 0.00000
|
|
48 16F-3 0.00000 0.00000 0.32545 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.01921 0.00000 0.00000
|
|
50 17F+1 0.00000 -0.98851 0.00000 0.00000 0.00000
|
|
51 17F-1 -0.98851 0.00000 0.00000 0.00000 0.00307
|
|
52 17F+2 -1.22107 0.00000 0.00000 0.00000 -0.39991
|
|
53 17F-2 0.00000 -1.22107 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 2.73227 0.00000
|
|
55 17F-3 0.00000 0.00000 -1.21428 0.00000 0.00000
|
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316 10D-1 0.09797 -0.34279 -0.14692 0.02384 -0.43937
|
|
317 10D+2 -0.24670 0.27180 0.19355 0.57572 0.08195
|
|
318 10D-2 0.27180 0.06714 0.33524 -0.33239 -0.16354
|
|
319 11D 0 0.61137 1.05893 0.12646 0.00000 -0.01280
|
|
320 11D+1 0.55071 0.51287 0.01504 -0.03445 0.11553
|
|
321 11D-1 -0.12303 0.55071 0.00868 0.05967 0.35665
|
|
322 11D+2 0.55139 -0.57825 -0.20376 -1.30807 0.40069
|
|
323 11D-2 -0.57825 -0.11632 -0.35293 0.75521 0.04091
|
|
324 12D 0 -0.15501 -0.26849 -0.33864 0.00000 0.02805
|
|
325 12D+1 -0.03726 -0.11515 0.15372 -0.22009 -0.19161
|
|
326 12D-1 -0.07212 -0.03726 0.08875 0.38121 0.26617
|
|
327 12D+2 -0.00071 -0.14973 -0.10745 0.02222 0.21636
|
|
328 12D-2 -0.14973 -0.17360 -0.18611 -0.01283 -0.09243
|
|
329 13F 0 -0.03097 -0.05365 0.18824 0.00000 -0.04636
|
|
330 13F+1 0.08330 0.19059 -0.21300 0.09259 -0.07716
|
|
331 13F-1 0.09440 0.08330 -0.12297 -0.16037 -0.05287
|
|
332 13F+2 -0.02845 0.01687 -0.07849 0.00625 0.32753
|
|
333 13F-2 0.01687 -0.00897 -0.13595 -0.00361 -0.18276
|
|
334 13F+3 0.18921 -0.10924 0.00000 -0.36332 0.30990
|
|
335 13F-3 0.04756 0.08238 0.33573 0.00000 0.09308
|
|
336 14F 0 0.03664 0.06347 -0.22834 0.00000 0.09072
|
|
337 14F+1 -0.02832 -0.12376 0.07481 -0.06889 0.02179
|
|
338 14F-1 -0.09106 -0.02832 0.04319 0.11932 0.20685
|
|
339 14F+2 0.12588 -0.01065 0.04612 -0.12769 -0.46629
|
|
340 14F-2 -0.01065 0.11358 0.07989 0.07372 0.18820
|
|
341 14F+3 -0.07772 0.04487 0.00000 0.09343 0.00406
|
|
342 14F-3 -0.06683 -0.11575 -0.48166 0.00000 -0.10358
|
|
343 15G 0 0.14584 0.25260 0.00792 0.00000 -0.07755
|
|
344 15G+1 0.02958 -0.01337 -0.11654 0.00277 0.17013
|
|
345 15G-1 -0.04753 0.02958 -0.06728 -0.00480 0.00683
|
|
346 15G+2 0.00392 -0.17617 0.02706 -0.13988 -0.17211
|
|
347 15G-2 -0.17617 -0.19951 0.04688 0.08076 0.13422
|
|
348 15G+3 -0.06571 0.03794 0.00000 0.13605 -0.26149
|
|
349 15G-3 0.00685 0.01187 -0.05876 0.00000 -0.13360
|
|
350 15G+4 -0.20311 0.12700 0.09794 0.25062 0.05079
|
|
351 15G-4 -0.12700 0.05647 -0.16964 0.14470 -0.04829
|
|
316 317 318 319 320
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 14.89685 15.01623 15.45152 15.45152 15.59704
|
|
1 1 C 1S 0.00000 0.05770 0.00000 0.00000 -0.01750
|
|
2 2S 0.00000 -0.29460 0.00000 0.00000 -0.04243
|
|
3 3S 0.00000 -1.16293 0.00000 0.00000 -0.73967
|
|
4 4S 0.00000 -4.61588 0.00000 0.00000 3.89104
|
|
5 5S 0.00000 17.15680 0.00000 0.00000 -1.13451
|
|
6 6S 0.00000 0.79600 0.00000 0.00000 0.83873
|
|
7 7PX 0.06441 0.00000 0.00000 0.16955 0.00000
|
|
8 7PY 0.00000 0.00000 0.16955 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.07113 0.00000 0.00000 0.13312
|
|
10 8PX -1.33147 0.00000 0.00000 -2.46972 0.00000
|
|
11 8PY 0.00000 0.00000 -2.46972 0.00000 0.00000
|
|
12 8PZ 0.00000 1.15573 0.00000 0.00000 -0.64399
|
|
13 9PX 6.10268 0.00000 0.00000 17.58429 0.00000
|
|
14 9PY 0.00000 0.00000 17.58429 0.00000 0.00000
|
|
15 9PZ 0.00000 -4.31280 0.00000 0.00000 0.66510
|
|
16 10PX 3.22481 0.00000 0.00000 6.83443 0.00000
|
|
17 10PY 0.00000 0.00000 6.83443 0.00000 0.00000
|
|
18 10PZ 0.00000 0.16300 0.00000 0.00000 -0.12702
|
|
19 11PX -0.12037 0.00000 0.00000 0.28511 0.00000
|
|
20 11PY 0.00000 0.00000 0.28511 0.00000 0.00000
|
|
21 11PZ 0.00000 0.05645 0.00000 0.00000 0.11818
|
|
22 12D 0 0.00000 0.14418 0.00000 0.00000 -0.11952
|
|
23 12D+1 0.35155 0.00000 0.00000 0.06641 0.00000
|
|
24 12D-1 0.00000 0.00000 0.06641 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.36051 0.00000 0.00000
|
|
26 12D-2 0.05366 0.00000 0.00000 0.36051 0.00000
|
|
27 13D 0 0.00000 -0.06058 0.00000 0.00000 -0.20712
|
|
28 13D+1 -0.28312 0.00000 0.00000 -0.14393 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.14393 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.23525 0.00000 0.00000
|
|
31 13D-2 -0.25210 0.00000 0.00000 -0.23525 0.00000
|
|
32 14D 0 0.00000 -1.67219 0.00000 0.00000 0.54190
|
|
33 14D+1 -1.86540 0.00000 0.00000 -4.38070 0.00000
|
|
34 14D-1 0.00000 0.00000 -4.38070 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -7.19423 0.00000 0.00000
|
|
36 14D-2 -1.53646 0.00000 0.00000 -7.19423 0.00000
|
|
37 15D 0 0.00000 -0.04522 0.00000 0.00000 0.00351
|
|
38 15D+1 -0.30264 0.00000 0.00000 -1.02798 0.00000
|
|
39 15D-1 0.00000 0.00000 -1.02798 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 -2.42550 0.00000 0.00000
|
|
41 15D-2 -0.67143 0.00000 0.00000 -2.42550 0.00000
|
|
42 16F 0 0.00000 0.10918 0.00000 0.00000 0.12623
|
|
43 16F+1 0.02446 0.00000 0.00000 0.23780 0.00000
|
|
44 16F-1 0.00000 0.00000 0.23780 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 -0.28045 0.00000 0.00000
|
|
46 16F-2 0.08410 0.00000 0.00000 -0.28045 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.02800 0.00000 0.00000 0.01553
|
|
49 17F 0 0.00000 -0.28386 0.00000 0.00000 -0.22958
|
|
50 17F+1 0.00307 0.00000 0.00000 -0.95513 0.00000
|
|
51 17F-1 0.00000 0.00000 -0.95513 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 1.16599 0.00000 0.00000
|
|
53 17F-2 -0.39991 0.00000 0.00000 1.16599 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -0.97813 0.00000 0.00000 -0.93752
|
|
56 18F 0 0.00000 1.16962 0.00000 0.00000 -0.35373
|
|
57 18F+1 0.20336 0.00000 0.00000 -0.85178 0.00000
|
|
58 18F-1 0.00000 0.00000 -0.85178 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 1.12577 0.00000 0.00000
|
|
60 18F-2 -0.38255 0.00000 0.00000 1.12577 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 -1.36242 0.00000 0.00000 -0.01369
|
|
63 19G 0 0.00000 -0.08224 0.00000 0.00000 -0.15590
|
|
64 19G+1 -0.04177 0.00000 0.00000 -0.24859 0.00000
|
|
65 19G-1 0.00000 0.00000 -0.24859 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 -0.07088 0.00000 0.00000
|
|
67 19G-2 -0.07417 0.00000 0.00000 -0.07088 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.10518 0.00000 0.00000 0.25703
|
|
70 19G+4 0.00000 0.00000 -0.09658 0.00000 0.00000
|
|
71 19G-4 -0.13878 0.00000 0.00000 0.09658 0.00000
|
|
72 20G 0 0.00000 -0.26195 0.00000 0.00000 0.04643
|
|
73 20G+1 0.09650 0.00000 0.00000 0.24796 0.00000
|
|
74 20G-1 0.00000 0.00000 0.24796 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.12598 0.00000 0.00000
|
|
76 20G-2 0.30310 0.00000 0.00000 0.12598 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 -0.25474 0.00000 0.00000 0.44533
|
|
79 20G+4 0.00000 0.00000 0.96247 0.00000 0.00000
|
|
80 20G-4 -0.23383 0.00000 0.00000 -0.96247 0.00000
|
|
81 21H 0 0.00000 0.43795 0.00000 0.00000 0.18474
|
|
82 21H+1 -0.11430 0.00000 0.00000 0.15964 0.00000
|
|
83 21H-1 0.00000 0.00000 0.15964 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.20756 0.00000 0.00000
|
|
85 21H-2 0.31637 0.00000 0.00000 0.20756 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 -0.04229 0.00000 0.00000 -0.33932
|
|
88 21H+4 0.00000 0.00000 0.32389 0.00000 0.00000
|
|
89 21H-4 0.34111 0.00000 0.00000 -0.32389 0.00000
|
|
90 21H+5 0.39867 0.00000 0.00000 -0.24051 0.00000
|
|
91 21H-5 0.00000 0.00000 0.24051 0.00000 0.00000
|
|
92 2 Cl 1S 0.00000 -0.00295 0.00000 0.00000 0.00072
|
|
93 2S 0.00000 0.01890 0.00000 0.00000 -0.00605
|
|
94 3S 0.00000 -0.10068 0.00000 0.00000 0.02643
|
|
95 4S 0.00000 -0.39298 0.00000 0.00000 0.08610
|
|
96 5S 0.00000 0.83938 0.00000 0.00000 -0.10799
|
|
97 6S 0.00000 -1.42971 0.00000 0.00000 0.34965
|
|
98 7S 0.00000 -0.73638 0.00000 0.00000 -0.46568
|
|
99 8PX 0.00035 0.00000 0.00000 0.00101 0.00000
|
|
100 8PY 0.00000 0.00000 0.00101 0.00000 0.00000
|
|
101 8PZ 0.00000 -0.00125 0.00000 0.00000 -0.00106
|
|
102 9PX -0.00121 0.00000 0.00000 -0.00182 0.00000
|
|
103 9PY 0.00000 0.00000 -0.00182 0.00000 0.00000
|
|
104 9PZ 0.00000 0.00177 0.00000 0.00000 -0.00058
|
|
105 10PX -0.02410 0.00000 0.00000 -0.03494 0.00000
|
|
106 10PY 0.00000 0.00000 -0.03494 0.00000 0.00000
|
|
107 10PZ 0.00000 0.02320 0.00000 0.00000 0.00115
|
|
108 11PX 0.14573 0.00000 0.00000 0.14573 0.00000
|
|
109 11PY 0.00000 0.00000 0.14573 0.00000 0.00000
|
|
110 11PZ 0.00000 0.04591 0.00000 0.00000 -0.11287
|
|
111 12PX -0.46909 0.00000 0.00000 -0.13396 0.00000
|
|
112 12PY 0.00000 0.00000 -0.13396 0.00000 0.00000
|
|
113 12PZ 0.00000 1.17204 0.00000 0.00000 0.15023
|
|
114 13PX 0.00567 0.00000 0.00000 -0.05380 0.00000
|
|
115 13PY 0.00000 0.00000 -0.05380 0.00000 0.00000
|
|
116 13PZ 0.00000 0.07605 0.00000 0.00000 0.09432
|
|
117 14D 0 0.00000 -0.32824 0.00000 0.00000 -0.13503
|
|
118 14D+1 0.39191 0.00000 0.00000 0.11510 0.00000
|
|
119 14D-1 0.00000 0.00000 0.11510 0.00000 0.00000
|
|
120 14D+2 0.00000 0.00000 0.11688 0.00000 0.00000
|
|
121 14D-2 0.12483 0.00000 0.00000 0.11688 0.00000
|
|
122 15D 0 0.00000 0.07616 0.00000 0.00000 -0.04446
|
|
123 15D+1 0.02872 0.00000 0.00000 -0.06703 0.00000
|
|
124 15D-1 0.00000 0.00000 -0.06703 0.00000 0.00000
|
|
125 15D+2 0.00000 0.00000 -0.04522 0.00000 0.00000
|
|
126 15D-2 -0.00413 0.00000 0.00000 -0.04522 0.00000
|
|
127 16D 0 0.00000 -0.10841 0.00000 0.00000 0.04567
|
|
128 16D+1 -0.06507 0.00000 0.00000 -0.01390 0.00000
|
|
129 16D-1 0.00000 0.00000 -0.01390 0.00000 0.00000
|
|
130 16D+2 0.00000 0.00000 0.01883 0.00000 0.00000
|
|
131 16D-2 -0.01104 0.00000 0.00000 0.01883 0.00000
|
|
132 17D 0 0.00000 0.05066 0.00000 0.00000 -0.01571
|
|
133 17D+1 0.03607 0.00000 0.00000 0.01213 0.00000
|
|
134 17D-1 0.00000 0.00000 0.01213 0.00000 0.00000
|
|
135 17D+2 0.00000 0.00000 -0.00810 0.00000 0.00000
|
|
136 17D-2 0.00725 0.00000 0.00000 -0.00810 0.00000
|
|
137 18F 0 0.00000 -0.05235 0.00000 0.00000 0.09783
|
|
138 18F+1 -0.23331 0.00000 0.00000 -0.04797 0.00000
|
|
139 18F-1 0.00000 0.00000 -0.04797 0.00000 0.00000
|
|
140 18F+2 0.00000 0.00000 -0.06904 0.00000 0.00000
|
|
141 18F-2 -0.12501 0.00000 0.00000 -0.06904 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.01961 0.00000 0.00000 -0.00426
|
|
144 19F 0 0.00000 -0.23467 0.00000 0.00000 0.08302
|
|
145 19F+1 -0.01594 0.00000 0.00000 -0.01255 0.00000
|
|
146 19F-1 0.00000 0.00000 -0.01255 0.00000 0.00000
|
|
147 19F+2 0.00000 0.00000 0.01216 0.00000 0.00000
|
|
148 19F-2 0.01212 0.00000 0.00000 0.01216 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.05437 0.00000 0.00000 -0.01059
|
|
151 20F 0 0.00000 0.10541 0.00000 0.00000 -0.03156
|
|
152 20F+1 0.02199 0.00000 0.00000 0.02533 0.00000
|
|
153 20F-1 0.00000 0.00000 0.02533 0.00000 0.00000
|
|
154 20F+2 0.00000 0.00000 0.00204 0.00000 0.00000
|
|
155 20F-2 0.00392 0.00000 0.00000 0.00204 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 -0.03050 0.00000 0.00000 0.00545
|
|
158 21G 0 0.00000 0.25459 0.00000 0.00000 -0.10077
|
|
159 21G+1 0.10359 0.00000 0.00000 0.04353 0.00000
|
|
160 21G-1 0.00000 0.00000 0.04353 0.00000 0.00000
|
|
161 21G+2 0.00000 0.00000 0.02933 0.00000 0.00000
|
|
162 21G-2 0.06610 0.00000 0.00000 0.02933 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 -0.08262 0.00000 0.00000 0.01010
|
|
165 21G+4 0.00000 0.00000 0.00592 0.00000 0.00000
|
|
166 21G-4 -0.00909 0.00000 0.00000 -0.00592 0.00000
|
|
167 22G 0 0.00000 -0.04456 0.00000 0.00000 0.00845
|
|
168 22G+1 -0.03625 0.00000 0.00000 -0.01593 0.00000
|
|
169 22G-1 0.00000 0.00000 -0.01593 0.00000 0.00000
|
|
170 22G+2 0.00000 0.00000 -0.01094 0.00000 0.00000
|
|
171 22G-2 -0.03375 0.00000 0.00000 -0.01094 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.01875 0.00000 0.00000 -0.00044
|
|
174 22G+4 0.00000 0.00000 -0.00589 0.00000 0.00000
|
|
175 22G-4 0.00575 0.00000 0.00000 0.00589 0.00000
|
|
176 23H 0 0.00000 -0.08746 0.00000 0.00000 0.04065
|
|
177 23H+1 -0.00455 0.00000 0.00000 -0.00338 0.00000
|
|
178 23H-1 0.00000 0.00000 -0.00338 0.00000 0.00000
|
|
179 23H+2 0.00000 0.00000 0.00025 0.00000 0.00000
|
|
180 23H-2 0.01109 0.00000 0.00000 0.00025 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.06134 0.00000 0.00000 -0.00118
|
|
183 23H+4 0.00000 0.00000 0.00842 0.00000 0.00000
|
|
184 23H-4 0.00636 0.00000 0.00000 -0.00842 0.00000
|
|
185 23H+5 -0.00356 0.00000 0.00000 -0.00234 0.00000
|
|
186 23H-5 0.00000 0.00000 0.00234 0.00000 0.00000
|
|
187 3 H 1S 0.00000 -0.10557 0.34723 0.00000 0.34887
|
|
188 2S 0.00000 0.88344 0.20417 0.00000 -0.81659
|
|
189 3S 0.00000 -6.32171 -15.98763 0.00000 0.75002
|
|
190 4S 0.00000 -0.67775 -6.15675 0.00000 -0.75970
|
|
191 5S 0.00000 -0.00265 -0.01399 0.00000 0.04920
|
|
192 6PX -0.16259 0.00000 0.00000 0.26027 0.00000
|
|
193 6PY 0.00000 0.04210 -0.08778 0.00000 0.35149
|
|
194 6PZ 0.00000 -0.02076 -0.00197 0.00000 0.13497
|
|
195 7PX 0.01383 0.00000 0.00000 -0.07436 0.00000
|
|
196 7PY 0.00000 -0.23208 -0.26501 0.00000 -0.16796
|
|
197 7PZ 0.00000 0.06993 0.07754 0.00000 -0.03494
|
|
198 8PX -0.86052 0.00000 0.00000 -0.35524 0.00000
|
|
199 8PY 0.00000 2.28570 7.45298 0.00000 0.35946
|
|
200 8PZ 0.00000 -0.67281 -2.98811 0.00000 -0.16137
|
|
201 9PX -0.11386 0.00000 0.00000 0.14491 0.00000
|
|
202 9PY 0.00000 0.28845 2.55490 0.00000 0.26181
|
|
203 9PZ 0.00000 -0.08920 -1.12366 0.00000 -0.15607
|
|
204 10D 0 0.00000 0.13227 -0.11924 0.00000 0.42154
|
|
205 10D+1 -0.43557 0.00000 0.00000 0.28002 0.00000
|
|
206 10D-1 0.00000 0.02059 -0.33074 0.00000 -0.22903
|
|
207 10D+2 0.00000 -0.19602 -0.73962 0.00000 0.01103
|
|
208 10D-2 0.17637 0.00000 0.00000 -0.58972 0.00000
|
|
209 11D 0 0.00000 -0.07074 0.19706 0.00000 -0.38983
|
|
210 11D+1 0.28995 0.00000 0.00000 -0.34963 0.00000
|
|
211 11D-1 0.00000 0.11339 0.92496 0.00000 0.21098
|
|
212 11D+2 0.00000 0.53492 1.42204 0.00000 0.22271
|
|
213 11D-2 0.37708 0.00000 0.00000 0.50846 0.00000
|
|
214 12D 0 0.00000 -0.18513 0.12960 0.00000 0.04546
|
|
215 12D+1 0.37679 0.00000 0.00000 -0.09327 0.00000
|
|
216 12D-1 0.00000 -0.27403 0.60956 0.00000 0.18935
|
|
217 12D+2 0.00000 -0.30209 0.73837 0.00000 0.46539
|
|
218 12D-2 0.26972 0.00000 0.00000 0.12769 0.00000
|
|
219 13F 0 0.00000 0.18047 -0.01603 0.00000 -0.07466
|
|
220 13F+1 -0.00832 0.00000 0.00000 -0.05014 0.00000
|
|
221 13F-1 0.00000 -0.09163 0.06710 0.00000 -0.10602
|
|
222 13F+2 0.00000 0.11999 0.09331 0.00000 -0.09479
|
|
223 13F-2 0.43305 0.00000 0.00000 -0.07050 0.00000
|
|
224 13F+3 0.35784 0.00000 0.00000 -0.28974 0.00000
|
|
225 13F-3 0.00000 -0.31031 -0.01827 0.00000 -0.02888
|
|
226 14F 0 0.00000 -0.48849 -0.16668 0.00000 0.08979
|
|
227 14F+1 0.19426 0.00000 0.00000 -0.01079 0.00000
|
|
228 14F-1 0.00000 0.28004 0.20681 0.00000 0.18687
|
|
229 14F+2 0.00000 -0.22852 -0.07391 0.00000 0.16018
|
|
230 14F-2 -0.57495 0.00000 0.00000 0.22997 0.00000
|
|
231 14F+3 0.00469 0.00000 0.00000 0.25155 0.00000
|
|
232 14F-3 0.00000 0.29632 -0.09686 0.00000 -0.45299
|
|
233 15G 0 0.00000 0.05719 -0.02676 0.00000 0.14002
|
|
234 15G+1 -0.09139 0.00000 0.00000 0.03967 0.00000
|
|
235 15G-1 0.00000 0.55317 0.45988 0.00000 0.02388
|
|
236 15G+2 0.00000 0.14908 0.17110 0.00000 0.01108
|
|
237 15G-2 -0.24959 0.00000 0.00000 0.06023 0.00000
|
|
238 15G+3 -0.30195 0.00000 0.00000 0.14561 0.00000
|
|
239 15G-3 0.00000 0.10469 0.21862 0.00000 -0.03134
|
|
240 15G+4 0.00000 0.06248 0.06495 0.00000 -0.46181
|
|
241 15G-4 -0.02291 0.00000 0.00000 0.05648 0.00000
|
|
242 4 H 1S -0.11132 -0.10557 -0.17361 0.30071 0.34887
|
|
243 2S 0.74126 0.88344 -0.10208 0.17681 -0.81659
|
|
244 3S -4.75471 -6.32171 7.99382 -13.84570 0.75002
|
|
245 4S -1.91699 -0.67775 3.07838 -5.33190 -0.75970
|
|
246 5S 0.16099 -0.00265 0.00700 -0.01212 0.04920
|
|
247 6PX -0.05502 0.03646 0.15071 -0.00076 0.30440
|
|
248 6PY -0.06210 -0.02105 0.17326 0.15071 -0.17575
|
|
249 6PZ 0.08172 -0.02076 0.00099 -0.00171 0.13497
|
|
250 7PX -0.16032 -0.20098 0.08256 -0.21735 -0.14546
|
|
251 7PY 0.10054 0.11604 -0.12202 0.08256 0.08398
|
|
252 7PZ 0.07290 0.06993 -0.03877 0.06715 -0.03494
|
|
253 8PX 1.65816 1.97947 -3.38106 5.50093 0.31130
|
|
254 8PY -1.45416 -1.14285 1.59682 -3.38106 -0.17973
|
|
255 8PZ -0.85771 -0.67281 1.49405 -2.58778 -0.16137
|
|
256 9PX 0.59227 0.24980 -1.04356 1.95240 0.22674
|
|
257 9PY -0.40768 -0.14422 0.74740 -1.04356 -0.13091
|
|
258 9PZ -0.25556 -0.08920 0.56183 -0.97312 -0.15607
|
|
259 10D 0 0.10574 0.13227 0.05962 -0.10326 0.42154
|
|
260 10D+1 -0.44698 0.01783 0.26447 -0.17805 -0.19835
|
|
261 10D-1 0.00658 -0.01030 0.12733 0.26447 0.11452
|
|
262 10D+2 0.16354 0.09801 -0.62719 0.06491 -0.00552
|
|
263 10D-2 -0.10689 -0.16976 0.06491 -0.70215 0.00955
|
|
264 11D 0 0.02218 -0.07074 -0.09853 0.17066 -0.38983
|
|
265 11D+1 0.49006 0.09820 -0.55191 0.60631 0.18271
|
|
266 11D-1 -0.11553 -0.05669 -0.03098 -0.55191 -0.10549
|
|
267 11D+2 -0.04091 -0.26746 0.73685 -0.39559 -0.11135
|
|
268 11D-2 0.44793 0.46326 -0.39559 1.19365 0.19287
|
|
269 12D 0 -0.04859 -0.18513 -0.06480 0.11224 0.04546
|
|
270 12D+1 0.04492 -0.23732 -0.30433 0.43385 0.16398
|
|
271 12D-1 0.19161 0.13702 0.08244 -0.30433 -0.09467
|
|
272 12D+2 0.09243 0.15105 0.28036 -0.26443 -0.23269
|
|
273 12D-2 0.10964 -0.26162 -0.26443 0.58570 0.40304
|
|
274 13F 0 0.08030 0.18047 0.00802 -0.01388 -0.07466
|
|
275 13F+1 -0.14197 -0.07936 -0.05076 0.03779 -0.09181
|
|
276 13F-1 0.07716 0.04582 -0.02083 -0.05076 0.05301
|
|
277 13F+2 0.18276 -0.05999 -0.02955 -0.07093 0.04739
|
|
278 13F-2 0.11649 0.10391 -0.07093 0.05235 -0.08209
|
|
279 13F+3 -0.17892 0.00000 0.25092 0.14487 0.00000
|
|
280 13F-3 -0.16122 -0.31031 0.00914 -0.01582 -0.02888
|
|
281 14F 0 -0.15713 -0.48849 0.08334 -0.14435 0.08979
|
|
282 14F+1 0.23201 0.24252 -0.09423 0.15241 0.16183
|
|
283 14F-1 -0.02179 -0.14002 0.04361 -0.09423 -0.09343
|
|
284 14F+2 -0.18820 0.11426 0.15400 0.13158 -0.08009
|
|
285 14F-2 -0.24897 -0.19790 0.13158 0.00206 0.13872
|
|
286 14F+3 -0.00234 0.00000 -0.21785 -0.12578 0.00000
|
|
287 14F-3 0.17941 0.29632 0.04843 -0.08388 -0.45299
|
|
288 15G 0 0.13431 0.05719 0.01338 -0.02317 0.14002
|
|
289 15G+1 0.20328 0.47906 -0.18196 0.35483 0.02068
|
|
290 15G-1 -0.17013 -0.27659 0.14472 -0.18196 -0.01194
|
|
291 15G+2 -0.13422 -0.07454 0.08795 -0.04801 -0.00554
|
|
292 15G-2 -0.01713 0.12910 -0.04801 0.14339 0.00959
|
|
293 15G+3 0.15097 0.00000 -0.12610 -0.07281 0.00000
|
|
294 15G-3 0.23140 0.10469 -0.10931 0.18933 -0.03134
|
|
295 15G+4 -0.04829 -0.03124 -0.02612 -0.05258 0.23090
|
|
296 15G-4 -0.10655 -0.05411 0.05258 -0.03459 0.39994
|
|
297 5 H 1S 0.11132 -0.10557 -0.17361 -0.30071 0.34887
|
|
298 2S -0.74126 0.88344 -0.10208 -0.17681 -0.81659
|
|
299 3S 4.75471 -6.32171 7.99382 13.84570 0.75002
|
|
300 4S 1.91699 -0.67775 3.07838 5.33190 -0.75970
|
|
301 5S -0.16099 -0.00265 0.00700 0.01212 0.04920
|
|
302 6PX -0.05502 -0.03646 -0.15071 -0.00076 -0.30440
|
|
303 6PY 0.06210 -0.02105 0.17326 -0.15071 -0.17575
|
|
304 6PZ -0.08172 -0.02076 0.00099 0.00171 0.13497
|
|
305 7PX -0.16032 0.20098 -0.08256 -0.21735 0.14546
|
|
306 7PY -0.10054 0.11604 -0.12202 -0.08256 0.08398
|
|
307 7PZ -0.07290 0.06993 -0.03877 -0.06715 -0.03494
|
|
308 8PX 1.65816 -1.97947 3.38106 5.50093 -0.31130
|
|
309 8PY 1.45416 -1.14285 1.59682 3.38106 -0.17973
|
|
310 8PZ 0.85771 -0.67281 1.49405 2.58778 -0.16137
|
|
311 9PX 0.59227 -0.24980 1.04356 1.95240 -0.22674
|
|
312 9PY 0.40768 -0.14422 0.74740 1.04356 -0.13091
|
|
313 9PZ 0.25556 -0.08920 0.56183 0.97312 -0.15607
|
|
314 10D 0 -0.10574 0.13227 0.05962 0.10326 0.42154
|
|
315 10D+1 -0.44698 -0.01783 -0.26447 -0.17805 0.19835
|
|
316 10D-1 -0.00658 -0.01030 0.12733 -0.26447 0.11452
|
|
317 10D+2 -0.16354 0.09801 -0.62719 -0.06491 -0.00552
|
|
318 10D-2 -0.10689 0.16976 -0.06491 -0.70215 -0.00955
|
|
319 11D 0 -0.02218 -0.07074 -0.09853 -0.17066 -0.38983
|
|
320 11D+1 0.49006 -0.09820 0.55191 0.60631 -0.18271
|
|
321 11D-1 0.11553 -0.05669 -0.03098 0.55191 -0.10549
|
|
322 11D+2 0.04091 -0.26746 0.73685 0.39559 -0.11135
|
|
323 11D-2 0.44793 -0.46326 0.39559 1.19365 -0.19287
|
|
324 12D 0 0.04859 -0.18513 -0.06480 -0.11224 0.04546
|
|
325 12D+1 0.04492 0.23732 0.30433 0.43385 -0.16398
|
|
326 12D-1 -0.19161 0.13702 0.08244 0.30433 -0.09467
|
|
327 12D+2 -0.09243 0.15105 0.28036 0.26443 -0.23269
|
|
328 12D-2 0.10964 0.26162 0.26443 0.58570 -0.40304
|
|
329 13F 0 -0.08030 0.18047 0.00802 0.01388 -0.07466
|
|
330 13F+1 -0.14197 0.07936 0.05076 0.03779 0.09181
|
|
331 13F-1 -0.07716 0.04582 -0.02083 0.05076 0.05301
|
|
332 13F+2 -0.18276 -0.05999 -0.02955 0.07093 0.04739
|
|
333 13F-2 0.11649 -0.10391 0.07093 0.05235 0.08209
|
|
334 13F+3 -0.17892 0.00000 -0.25092 0.14487 0.00000
|
|
335 13F-3 0.16122 -0.31031 0.00914 0.01582 -0.02888
|
|
336 14F 0 0.15713 -0.48849 0.08334 0.14435 0.08979
|
|
337 14F+1 0.23201 -0.24252 0.09423 0.15241 -0.16183
|
|
338 14F-1 0.02179 -0.14002 0.04361 0.09423 -0.09343
|
|
339 14F+2 0.18820 0.11426 0.15400 -0.13158 -0.08009
|
|
340 14F-2 -0.24897 0.19790 -0.13158 0.00206 -0.13872
|
|
341 14F+3 -0.00234 0.00000 0.21785 -0.12578 0.00000
|
|
342 14F-3 -0.17941 0.29632 0.04843 0.08388 -0.45299
|
|
343 15G 0 -0.13431 0.05719 0.01338 0.02317 0.14002
|
|
344 15G+1 0.20328 -0.47906 0.18196 0.35483 -0.02068
|
|
345 15G-1 0.17013 -0.27659 0.14472 0.18196 -0.01194
|
|
346 15G+2 0.13422 -0.07454 0.08795 0.04801 -0.00554
|
|
347 15G-2 -0.01713 -0.12910 0.04801 0.14339 -0.00959
|
|
348 15G+3 0.15097 0.00000 0.12610 -0.07281 0.00000
|
|
349 15G-3 -0.23140 0.10469 -0.10931 -0.18933 -0.03134
|
|
350 15G+4 0.04829 -0.03124 -0.02612 0.05258 0.23090
|
|
351 15G-4 -0.10655 0.05411 -0.05258 -0.03459 -0.39994
|
|
321 322 323 324 325
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 15.76124 15.76124 15.84536 16.07602 16.07602
|
|
1 1 C 1S 0.00000 0.00000 0.04937 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.40339 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -2.40206 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.06248 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 18.95660 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 3.00042 0.00000 0.00000
|
|
7 7PX 0.00000 -0.02083 0.00000 -0.00782 0.00000
|
|
8 7PY -0.02083 0.00000 0.00000 0.00000 -0.00782
|
|
9 7PZ 0.00000 0.00000 0.10437 0.00000 0.00000
|
|
10 8PX 0.00000 -0.75287 0.00000 -1.54897 0.00000
|
|
11 8PY -0.75287 0.00000 0.00000 0.00000 -1.54897
|
|
12 8PZ 0.00000 0.00000 0.44317 0.00000 0.00000
|
|
13 9PX 0.00000 8.49814 0.00000 14.97949 0.00000
|
|
14 9PY 8.49814 0.00000 0.00000 0.00000 14.97949
|
|
15 9PZ 0.00000 0.00000 -4.70864 0.00000 0.00000
|
|
16 10PX 0.00000 1.97925 0.00000 5.19909 0.00000
|
|
17 10PY 1.97925 0.00000 0.00000 0.00000 5.19909
|
|
18 10PZ 0.00000 0.00000 0.75627 0.00000 0.00000
|
|
19 11PX 0.00000 -0.12408 0.00000 0.15834 0.00000
|
|
20 11PY -0.12408 0.00000 0.00000 0.00000 0.15834
|
|
21 11PZ 0.00000 0.00000 0.20231 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.54686 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.04633 0.00000 0.24423 0.00000
|
|
24 12D-1 -0.04633 0.00000 0.00000 0.00000 0.24423
|
|
25 12D+2 0.07361 0.00000 0.00000 0.00000 0.09071
|
|
26 12D-2 0.00000 0.07361 0.00000 0.09071 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.84833 0.00000 0.00000
|
|
28 13D+1 0.00000 0.02562 0.00000 -0.40702 0.00000
|
|
29 13D-1 0.02562 0.00000 0.00000 0.00000 -0.40702
|
|
30 13D+2 -0.37791 0.00000 0.00000 0.00000 -0.22895
|
|
31 13D-2 0.00000 -0.37791 0.00000 -0.22895 0.00000
|
|
32 14D 0 0.00000 0.00000 -2.60333 0.00000 0.00000
|
|
33 14D+1 0.00000 -2.18688 0.00000 -3.93272 0.00000
|
|
34 14D-1 -2.18688 0.00000 0.00000 0.00000 -3.93272
|
|
35 14D+2 -2.68079 0.00000 0.00000 0.00000 -5.83747
|
|
36 14D-2 0.00000 -2.68079 0.00000 -5.83747 0.00000
|
|
37 15D 0 0.00000 0.00000 0.32136 0.00000 0.00000
|
|
38 15D+1 0.00000 -0.80569 0.00000 -0.97498 0.00000
|
|
39 15D-1 -0.80569 0.00000 0.00000 0.00000 -0.97498
|
|
40 15D+2 -0.16140 0.00000 0.00000 0.00000 -1.41767
|
|
41 15D-2 0.00000 -0.16140 0.00000 -1.41767 0.00000
|
|
42 16F 0 0.00000 0.00000 0.07140 0.00000 0.00000
|
|
43 16F+1 0.00000 0.06170 0.00000 0.17616 0.00000
|
|
44 16F-1 0.06170 0.00000 0.00000 0.00000 0.17616
|
|
45 16F+2 -0.23573 0.00000 0.00000 0.00000 -0.21402
|
|
46 16F-2 0.00000 -0.23573 0.00000 -0.21402 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 -0.23191 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 1.02097 0.00000 0.00000
|
|
50 17F+1 0.00000 -0.61306 0.00000 -1.39333 0.00000
|
|
51 17F-1 -0.61306 0.00000 0.00000 0.00000 -1.39333
|
|
52 17F+2 1.32702 0.00000 0.00000 0.00000 1.12363
|
|
53 17F-2 0.00000 1.32702 0.00000 1.12363 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 -0.96371 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 1.17351 0.00000 0.00000
|
|
57 18F+1 0.00000 -0.30947 0.00000 -0.37845 0.00000
|
|
58 18F-1 -0.30947 0.00000 0.00000 0.00000 -0.37845
|
|
59 18F+2 0.73376 0.00000 0.00000 0.00000 0.94379
|
|
60 18F-2 0.00000 0.73376 0.00000 0.94379 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 -1.04305 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.12082 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00356 0.00000 0.28463 0.00000
|
|
65 19G-1 0.00356 0.00000 0.00000 0.00000 0.28463
|
|
66 19G+2 -0.22042 0.00000 0.00000 0.00000 0.05984
|
|
67 19G-2 0.00000 -0.22042 0.00000 0.05984 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.47555 0.00000 0.00000
|
|
70 19G+4 0.28560 0.00000 0.00000 0.00000 -0.12819
|
|
71 19G-4 0.00000 -0.28560 0.00000 0.12819 0.00000
|
|
72 20G 0 0.00000 0.00000 0.01640 0.00000 0.00000
|
|
73 20G+1 0.00000 0.05553 0.00000 1.04523 0.00000
|
|
74 20G-1 0.05553 0.00000 0.00000 0.00000 1.04523
|
|
75 20G+2 -0.60522 0.00000 0.00000 0.00000 0.45281
|
|
76 20G-2 0.00000 -0.60522 0.00000 0.45281 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.12049 0.00000 0.00000
|
|
79 20G+4 0.81007 0.00000 0.00000 0.00000 -0.06577
|
|
80 20G-4 0.00000 -0.81007 0.00000 0.06577 0.00000
|
|
81 21H 0 0.00000 0.00000 -0.45154 0.00000 0.00000
|
|
82 21H+1 0.00000 0.15573 0.00000 0.06833 0.00000
|
|
83 21H-1 0.15573 0.00000 0.00000 0.00000 0.06833
|
|
84 21H+2 0.10272 0.00000 0.00000 0.00000 -0.52040
|
|
85 21H-2 0.00000 0.10272 0.00000 -0.52040 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.15683 0.00000 0.00000
|
|
88 21H+4 -0.03517 0.00000 0.00000 0.00000 0.20816
|
|
89 21H-4 0.00000 0.03517 0.00000 -0.20816 0.00000
|
|
90 21H+5 0.00000 0.45877 0.00000 0.66643 0.00000
|
|
91 21H-5 -0.45877 0.00000 0.00000 0.00000 -0.66643
|
|
92 2 Cl 1S 0.00000 0.00000 -0.00317 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.02071 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 -0.11386 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 -0.44867 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.92821 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 -1.41486 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 -1.91813 0.00000 0.00000
|
|
99 8PX 0.00000 -0.00008 0.00000 -0.00459 0.00000
|
|
100 8PY -0.00008 0.00000 0.00000 0.00000 -0.00459
|
|
101 8PZ 0.00000 0.00000 -0.00454 0.00000 0.00000
|
|
102 9PX 0.00000 -0.00016 0.00000 0.00385 0.00000
|
|
103 9PY -0.00016 0.00000 0.00000 0.00000 0.00385
|
|
104 9PZ 0.00000 0.00000 0.00625 0.00000 0.00000
|
|
105 10PX 0.00000 -0.00310 0.00000 0.05772 0.00000
|
|
106 10PY -0.00310 0.00000 0.00000 0.00000 0.05772
|
|
107 10PZ 0.00000 0.00000 0.09353 0.00000 0.00000
|
|
108 11PX 0.00000 -0.00593 0.00000 -0.06376 0.00000
|
|
109 11PY -0.00593 0.00000 0.00000 0.00000 -0.06376
|
|
110 11PZ 0.00000 0.00000 -0.20258 0.00000 0.00000
|
|
111 12PX 0.00000 0.20349 0.00000 -0.09545 0.00000
|
|
112 12PY 0.20349 0.00000 0.00000 0.00000 -0.09545
|
|
113 12PZ 0.00000 0.00000 1.86281 0.00000 0.00000
|
|
114 13PX 0.00000 0.05424 0.00000 -0.01673 0.00000
|
|
115 13PY 0.05424 0.00000 0.00000 0.00000 -0.01673
|
|
116 13PZ 0.00000 0.00000 0.30186 0.00000 0.00000
|
|
117 14D 0 0.00000 0.00000 -0.60315 0.00000 0.00000
|
|
118 14D+1 0.00000 -0.16298 0.00000 0.08214 0.00000
|
|
119 14D-1 -0.16298 0.00000 0.00000 0.00000 0.08214
|
|
120 14D+2 -0.06359 0.00000 0.00000 0.00000 0.00799
|
|
121 14D-2 0.00000 -0.06359 0.00000 0.00799 0.00000
|
|
122 15D 0 0.00000 0.00000 0.05028 0.00000 0.00000
|
|
123 15D+1 0.00000 -0.02028 0.00000 0.17768 0.00000
|
|
124 15D-1 -0.02028 0.00000 0.00000 0.00000 0.17768
|
|
125 15D+2 0.03944 0.00000 0.00000 0.00000 -0.03240
|
|
126 15D-2 0.00000 0.03944 0.00000 -0.03240 0.00000
|
|
127 16D 0 0.00000 0.00000 -0.02871 0.00000 0.00000
|
|
128 16D+1 0.00000 0.00126 0.00000 -0.10101 0.00000
|
|
129 16D-1 0.00126 0.00000 0.00000 0.00000 -0.10101
|
|
130 16D+2 -0.02494 0.00000 0.00000 0.00000 0.01771
|
|
131 16D-2 0.00000 -0.02494 0.00000 0.01771 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00109 0.00000 0.00000
|
|
133 17D+1 0.00000 0.00138 0.00000 0.03567 0.00000
|
|
134 17D-1 0.00138 0.00000 0.00000 0.00000 0.03567
|
|
135 17D+2 0.01034 0.00000 0.00000 0.00000 -0.00795
|
|
136 17D-2 0.00000 0.01034 0.00000 -0.00795 0.00000
|
|
137 18F 0 0.00000 0.00000 0.02418 0.00000 0.00000
|
|
138 18F+1 0.00000 0.03478 0.00000 -0.05446 0.00000
|
|
139 18F-1 0.03478 0.00000 0.00000 0.00000 -0.05446
|
|
140 18F+2 0.06802 0.00000 0.00000 0.00000 0.01926
|
|
141 18F-2 0.00000 0.06802 0.00000 0.01926 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00193 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 -0.11816 0.00000 0.00000
|
|
145 19F+1 0.00000 0.02984 0.00000 -0.17255 0.00000
|
|
146 19F-1 0.02984 0.00000 0.00000 0.00000 -0.17255
|
|
147 19F+2 -0.07320 0.00000 0.00000 0.00000 0.01047
|
|
148 19F-2 0.00000 -0.07320 0.00000 0.01047 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.02200 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 0.03187 0.00000 0.00000
|
|
152 20F+1 0.00000 -0.00703 0.00000 0.04078 0.00000
|
|
153 20F-1 -0.00703 0.00000 0.00000 0.00000 0.04078
|
|
154 20F+2 0.02614 0.00000 0.00000 0.00000 -0.00136
|
|
155 20F-2 0.00000 0.02614 0.00000 -0.00136 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 -0.01109 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 0.14886 0.00000 0.00000
|
|
159 21G+1 0.00000 -0.00462 0.00000 0.10289 0.00000
|
|
160 21G-1 -0.00462 0.00000 0.00000 0.00000 0.10289
|
|
161 21G+2 0.01819 0.00000 0.00000 0.00000 -0.01614
|
|
162 21G-2 0.00000 0.01819 0.00000 -0.01614 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 -0.02798 0.00000 0.00000
|
|
165 21G+4 -0.00204 0.00000 0.00000 0.00000 0.00824
|
|
166 21G-4 0.00000 0.00204 0.00000 -0.00824 0.00000
|
|
167 22G 0 0.00000 0.00000 -0.00707 0.00000 0.00000
|
|
168 22G+1 0.00000 -0.00397 0.00000 0.03008 0.00000
|
|
169 22G-1 -0.00397 0.00000 0.00000 0.00000 0.03008
|
|
170 22G+2 0.01450 0.00000 0.00000 0.00000 0.01120
|
|
171 22G-2 0.00000 0.01450 0.00000 0.01120 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00872 0.00000 0.00000
|
|
174 22G+4 -0.00065 0.00000 0.00000 0.00000 -0.00456
|
|
175 22G-4 0.00000 0.00065 0.00000 0.00456 0.00000
|
|
176 23H 0 0.00000 0.00000 -0.07941 0.00000 0.00000
|
|
177 23H+1 0.00000 0.00098 0.00000 -0.05971 0.00000
|
|
178 23H-1 0.00098 0.00000 0.00000 0.00000 -0.05971
|
|
179 23H+2 -0.03253 0.00000 0.00000 0.00000 -0.02130
|
|
180 23H-2 0.00000 -0.03253 0.00000 -0.02130 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00519 0.00000 0.00000
|
|
183 23H+4 0.00757 0.00000 0.00000 0.00000 -0.00373
|
|
184 23H-4 0.00000 -0.00757 0.00000 0.00373 0.00000
|
|
185 23H+5 0.00000 0.00063 0.00000 -0.00164 0.00000
|
|
186 23H-5 -0.00063 0.00000 0.00000 0.00000 0.00164
|
|
187 3 H 1S 0.40698 0.00000 0.38425 0.00000 0.41983
|
|
188 2S -0.33425 0.00000 -0.38120 0.00000 0.00249
|
|
189 3S -7.11225 0.00000 -5.87495 0.00000 -13.31723
|
|
190 4S -1.80145 0.00000 -2.31883 0.00000 -5.07390
|
|
191 5S 0.11865 0.00000 0.03235 0.00000 0.04850
|
|
192 6PX 0.00000 -0.38425 0.00000 0.16258 0.00000
|
|
193 6PY 0.24205 0.00000 0.46022 0.00000 0.16672
|
|
194 6PZ 0.07916 0.00000 -0.20447 0.00000 -0.01614
|
|
195 7PX 0.00000 0.18756 0.00000 -0.13601 0.00000
|
|
196 7PY -0.36692 0.00000 -0.30843 0.00000 -0.41237
|
|
197 7PZ 0.01801 0.00000 0.09781 0.00000 0.14334
|
|
198 8PX 0.00000 -0.50792 0.00000 -0.06200 0.00000
|
|
199 8PY 4.06192 0.00000 3.00162 0.00000 6.75232
|
|
200 8PZ -1.01487 0.00000 -0.94182 0.00000 -2.51186
|
|
201 9PX 0.00000 -0.25347 0.00000 -0.06790 0.00000
|
|
202 9PY 1.11200 0.00000 0.97778 0.00000 2.44602
|
|
203 9PZ -0.07483 0.00000 -0.40299 0.00000 -0.78964
|
|
204 10D 0 0.14746 0.00000 -0.11953 0.00000 -0.39754
|
|
205 10D+1 0.00000 0.33522 0.00000 -0.03458 0.00000
|
|
206 10D-1 -0.19129 0.00000 0.19061 0.00000 -0.49143
|
|
207 10D+2 -0.29046 0.00000 0.28659 0.00000 0.00084
|
|
208 10D-2 0.00000 0.60605 0.00000 -0.16843 0.00000
|
|
209 11D 0 0.04237 0.00000 0.46160 0.00000 1.03317
|
|
210 11D+1 0.00000 -0.70307 0.00000 -0.05327 0.00000
|
|
211 11D-1 0.37120 0.00000 0.23464 0.00000 1.17917
|
|
212 11D+2 0.78034 0.00000 0.20280 0.00000 0.39523
|
|
213 11D-2 0.00000 -0.42632 0.00000 0.25310 0.00000
|
|
214 12D 0 0.31209 0.00000 0.14524 0.00000 0.49394
|
|
215 12D+1 0.00000 -0.34279 0.00000 0.07677 0.00000
|
|
216 12D-1 0.25408 0.00000 0.19982 0.00000 0.77815
|
|
217 12D+2 0.62051 0.00000 0.17219 0.00000 0.79496
|
|
218 12D-2 0.00000 0.25279 0.00000 0.13427 0.00000
|
|
219 13F 0 0.04330 0.00000 0.22163 0.00000 0.20274
|
|
220 13F+1 0.00000 -0.03388 0.00000 -0.16411 0.00000
|
|
221 13F-1 -0.08069 0.00000 -0.10002 0.00000 -0.24702
|
|
222 13F+2 -0.01404 0.00000 0.21725 0.00000 0.06802
|
|
223 13F-2 0.00000 0.15145 0.00000 0.11386 0.00000
|
|
224 13F+3 0.00000 0.13325 0.00000 -0.02889 0.00000
|
|
225 13F-3 -0.00772 0.00000 -0.24594 0.00000 0.13129
|
|
226 14F 0 0.02025 0.00000 -0.00326 0.00000 0.42992
|
|
227 14F+1 0.00000 -0.29063 0.00000 0.07052 0.00000
|
|
228 14F-1 0.10113 0.00000 -0.12313 0.00000 -0.18855
|
|
229 14F+2 0.02164 0.00000 -0.00828 0.00000 0.17558
|
|
230 14F-2 0.00000 0.46830 0.00000 -0.02700 0.00000
|
|
231 14F+3 0.00000 -0.23929 0.00000 0.14533 0.00000
|
|
232 14F-3 -0.21842 0.00000 0.28378 0.00000 0.37341
|
|
233 15G 0 0.13336 0.00000 -0.07544 0.00000 -0.03420
|
|
234 15G+1 0.00000 0.04988 0.00000 -0.14900 0.00000
|
|
235 15G-1 -0.00305 0.00000 -0.19114 0.00000 -0.50238
|
|
236 15G+2 0.06248 0.00000 -0.02337 0.00000 -0.18184
|
|
237 15G-2 0.00000 0.48349 0.00000 0.16699 0.00000
|
|
238 15G+3 0.00000 0.41347 0.00000 0.05102 0.00000
|
|
239 15G-3 0.13916 0.00000 -0.03575 0.00000 0.14019
|
|
240 15G+4 -0.13238 0.00000 0.16178 0.00000 0.61537
|
|
241 15G-4 0.00000 0.20176 0.00000 -0.06442 0.00000
|
|
242 4 H 1S -0.20349 0.35245 0.38425 0.36358 -0.20991
|
|
243 2S 0.16712 -0.28947 -0.38120 0.00215 -0.00124
|
|
244 3S 3.55612 -6.15939 -5.87495 -11.53306 6.65861
|
|
245 4S 0.90072 -1.56010 -2.31883 -4.39413 2.53695
|
|
246 5S -0.05933 0.10275 0.03235 0.04200 -0.02425
|
|
247 6PX -0.27120 0.08547 0.39856 0.16568 -0.00179
|
|
248 6PY -0.22768 -0.27120 -0.23011 -0.00179 0.16361
|
|
249 6PZ -0.03958 0.06855 -0.20447 -0.01398 0.00807
|
|
250 7PX 0.24009 -0.22830 -0.26710 -0.34328 0.11967
|
|
251 7PY 0.04894 0.24009 0.15421 0.11967 -0.20510
|
|
252 7PZ -0.00900 0.01559 0.09781 0.12414 -0.07167
|
|
253 8PX -1.97880 2.91946 2.59948 5.04874 -2.95069
|
|
254 8PY 0.63454 -1.97880 -1.50081 -2.95069 1.64158
|
|
255 8PZ 0.50744 -0.87890 -0.94182 -2.17533 1.25593
|
|
256 9PX -0.59126 0.77063 0.84678 1.81754 -1.08856
|
|
257 9PY 0.08790 -0.59126 -0.48889 -1.08856 0.56058
|
|
258 9PZ 0.03742 -0.06481 -0.40299 -0.68384 0.39482
|
|
259 10D 0 -0.07373 0.12770 -0.11953 -0.34428 0.19877
|
|
260 10D+1 0.22799 -0.05966 0.16507 -0.37722 0.19782
|
|
261 10D-1 0.20359 0.22799 -0.09530 0.19782 -0.14879
|
|
262 10D+2 0.38192 0.38820 -0.14329 -0.07330 -0.12611
|
|
263 10D-2 0.38820 -0.06633 0.24819 -0.04148 -0.07330
|
|
264 11D 0 -0.02119 0.03670 0.46160 0.89475 -0.51658
|
|
265 11D+1 -0.46517 0.10263 0.20320 0.87106 -0.53366
|
|
266 11D-1 -0.43450 -0.46517 -0.11732 -0.53366 0.25484
|
|
267 11D+2 -0.12466 -0.52250 -0.10140 -0.06154 0.28863
|
|
268 11D-2 -0.52250 0.47867 0.17563 0.35970 -0.06154
|
|
269 12D 0 -0.15604 0.27027 0.14524 0.42776 -0.24697
|
|
270 12D+1 -0.25845 0.10486 0.17305 0.60281 -0.30371
|
|
271 12D-1 -0.19357 -0.25845 -0.09991 -0.30371 0.25212
|
|
272 12D+2 0.34472 -0.15922 -0.08609 -0.28609 0.29944
|
|
273 12D-2 -0.15922 0.52858 0.14912 0.62979 -0.28609
|
|
274 13F 0 -0.02165 0.03750 0.22163 0.17558 -0.10137
|
|
275 13F+1 0.02027 -0.06898 -0.08662 -0.22629 0.03590
|
|
276 13F-1 -0.04558 0.02027 0.05001 0.03590 -0.18484
|
|
277 13F+2 0.11008 0.07166 -0.10862 0.01985 0.10240
|
|
278 13F-2 0.07166 0.02734 0.18814 0.07948 0.01985
|
|
279 13F+3 -0.11540 -0.06663 0.00000 0.01445 0.02502
|
|
280 13F-3 0.00386 -0.00669 -0.24594 0.11370 -0.06565
|
|
281 14F 0 -0.01013 0.01754 -0.00326 0.37232 -0.21496
|
|
282 14F+1 -0.16964 0.00319 -0.10663 -0.12378 0.11218
|
|
283 14F-1 -0.19269 -0.16964 0.06157 0.11218 0.00576
|
|
284 14F+2 0.35664 0.19341 0.00414 -0.08772 0.02364
|
|
285 14F-2 0.19341 0.13330 -0.00717 0.12493 -0.08772
|
|
286 14F+3 0.20723 0.11964 0.00000 -0.07266 -0.12586
|
|
287 14F-3 0.10921 -0.18916 0.28378 0.32338 -0.18670
|
|
288 15G 0 -0.06668 0.11550 -0.07544 -0.02961 0.01710
|
|
289 15G+1 0.02292 0.01018 -0.16553 -0.41404 0.15302
|
|
290 15G-1 0.03665 0.02292 0.09557 0.15302 -0.23735
|
|
291 15G+2 0.37823 0.18230 0.01169 0.15105 0.07978
|
|
292 15G-2 0.18230 0.16773 -0.02024 -0.09463 0.15105
|
|
293 15G+3 -0.35807 -0.20673 0.00000 -0.02551 -0.04419
|
|
294 15G-3 -0.06958 0.12051 -0.03575 0.12141 -0.07010
|
|
295 15G+4 -0.18441 -0.03004 -0.08089 -0.23857 0.20215
|
|
296 15G-4 0.03004 0.14973 -0.14011 -0.47763 0.23857
|
|
297 5 H 1S -0.20349 -0.35245 0.38425 -0.36358 -0.20991
|
|
298 2S 0.16712 0.28947 -0.38120 -0.00215 -0.00124
|
|
299 3S 3.55612 6.15939 -5.87495 11.53306 6.65861
|
|
300 4S 0.90072 1.56010 -2.31883 4.39413 2.53695
|
|
301 5S -0.05933 -0.10275 0.03235 -0.04200 -0.02425
|
|
302 6PX 0.27120 0.08547 -0.39856 0.16568 0.00179
|
|
303 6PY -0.22768 0.27120 -0.23011 0.00179 0.16361
|
|
304 6PZ -0.03958 -0.06855 -0.20447 0.01398 0.00807
|
|
305 7PX -0.24009 -0.22830 0.26710 -0.34328 -0.11967
|
|
306 7PY 0.04894 -0.24009 0.15421 -0.11967 -0.20510
|
|
307 7PZ -0.00900 -0.01559 0.09781 -0.12414 -0.07167
|
|
308 8PX 1.97880 2.91946 -2.59948 5.04874 2.95069
|
|
309 8PY 0.63454 1.97880 -1.50081 2.95069 1.64158
|
|
310 8PZ 0.50744 0.87890 -0.94182 2.17533 1.25593
|
|
311 9PX 0.59126 0.77063 -0.84678 1.81754 1.08856
|
|
312 9PY 0.08790 0.59126 -0.48889 1.08856 0.56058
|
|
313 9PZ 0.03742 0.06481 -0.40299 0.68384 0.39482
|
|
314 10D 0 -0.07373 -0.12770 -0.11953 0.34428 0.19877
|
|
315 10D+1 -0.22799 -0.05966 -0.16507 -0.37722 -0.19782
|
|
316 10D-1 0.20359 -0.22799 -0.09530 -0.19782 -0.14879
|
|
317 10D+2 0.38192 -0.38820 -0.14329 0.07330 -0.12611
|
|
318 10D-2 -0.38820 -0.06633 -0.24819 -0.04148 0.07330
|
|
319 11D 0 -0.02119 -0.03670 0.46160 -0.89475 -0.51658
|
|
320 11D+1 0.46517 0.10263 -0.20320 0.87106 0.53366
|
|
321 11D-1 -0.43450 0.46517 -0.11732 0.53366 0.25484
|
|
322 11D+2 -0.12466 0.52250 -0.10140 0.06154 0.28863
|
|
323 11D-2 0.52250 0.47867 -0.17563 0.35970 0.06154
|
|
324 12D 0 -0.15604 -0.27027 0.14524 -0.42776 -0.24697
|
|
325 12D+1 0.25845 0.10486 -0.17305 0.60281 0.30371
|
|
326 12D-1 -0.19357 0.25845 -0.09991 0.30371 0.25212
|
|
327 12D+2 0.34472 0.15922 -0.08609 0.28609 0.29944
|
|
328 12D-2 0.15922 0.52858 -0.14912 0.62979 0.28609
|
|
329 13F 0 -0.02165 -0.03750 0.22163 -0.17558 -0.10137
|
|
330 13F+1 -0.02027 -0.06898 0.08662 -0.22629 -0.03590
|
|
331 13F-1 -0.04558 -0.02027 0.05001 -0.03590 -0.18484
|
|
332 13F+2 0.11008 -0.07166 -0.10862 -0.01985 0.10240
|
|
333 13F-2 -0.07166 0.02734 -0.18814 0.07948 -0.01985
|
|
334 13F+3 0.11540 -0.06663 0.00000 0.01445 -0.02502
|
|
335 13F-3 0.00386 0.00669 -0.24594 -0.11370 -0.06565
|
|
336 14F 0 -0.01013 -0.01754 -0.00326 -0.37232 -0.21496
|
|
337 14F+1 0.16964 0.00319 0.10663 -0.12378 -0.11218
|
|
338 14F-1 -0.19269 0.16964 0.06157 -0.11218 0.00576
|
|
339 14F+2 0.35664 -0.19341 0.00414 0.08772 0.02364
|
|
340 14F-2 -0.19341 0.13330 0.00717 0.12493 0.08772
|
|
341 14F+3 -0.20723 0.11964 0.00000 -0.07266 0.12586
|
|
342 14F-3 0.10921 0.18916 0.28378 -0.32338 -0.18670
|
|
343 15G 0 -0.06668 -0.11550 -0.07544 0.02961 0.01710
|
|
344 15G+1 -0.02292 0.01018 0.16553 -0.41404 -0.15302
|
|
345 15G-1 0.03665 -0.02292 0.09557 -0.15302 -0.23735
|
|
346 15G+2 0.37823 -0.18230 0.01169 -0.15105 0.07978
|
|
347 15G-2 -0.18230 0.16773 0.02024 -0.09463 -0.15105
|
|
348 15G+3 0.35807 -0.20673 0.00000 -0.02551 0.04419
|
|
349 15G-3 -0.06958 -0.12051 -0.03575 -0.12141 -0.07010
|
|
350 15G+4 -0.18441 0.03004 -0.08089 0.23857 0.20215
|
|
351 15G-4 -0.03004 0.14973 0.14011 -0.47763 -0.23857
|
|
326 327 328 329 330
|
|
(A2)--V (E)--V (E)--V (A2)--V (E)--V
|
|
Eigenvalues -- 16.41020 16.90907 16.90907 17.39465 17.51161
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 -0.19951 0.00000 0.00000
|
|
8 7PY 0.00000 -0.19951 0.00000 0.00000 -0.11666
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 -1.28950 0.00000 0.00000
|
|
11 8PY 0.00000 -1.28950 0.00000 0.00000 -0.48258
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 19.59734 0.00000 0.00000
|
|
14 9PY 0.00000 19.59734 0.00000 0.00000 5.19600
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 4.47511 0.00000 0.00000
|
|
17 10PY 0.00000 4.47511 0.00000 0.00000 1.65092
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.03147 0.00000 0.00000
|
|
20 11PY 0.00000 -0.03147 0.00000 0.00000 0.06981
|
|
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 0.46465 0.00000 0.00000
|
|
24 12D-1 0.00000 0.46465 0.00000 0.00000 -0.35319
|
|
25 12D+2 0.00000 0.76817 0.00000 0.00000 -0.04966
|
|
26 12D-2 0.00000 0.00000 0.76817 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.97942 0.00000 0.00000
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295 15G+4 0.16186 -0.09053 0.07969 0.36721 0.19322
|
|
296 15G-4 -0.09345 -0.07969 0.18255 -0.21201 -0.01363
|
|
297 5 H 1S 0.00000 -0.37531 -0.65006 0.00000 0.00261
|
|
298 2S 0.00000 0.59722 1.03442 0.00000 -0.01556
|
|
299 3S 0.00000 8.43493 14.60973 0.00000 0.59104
|
|
300 4S 0.00000 2.62247 4.54226 0.00000 0.54536
|
|
301 5S 0.00000 -0.08971 -0.15538 0.00000 -0.02427
|
|
302 6PX -0.10715 0.35793 0.60663 -0.37936 0.02203
|
|
303 6PY 0.18559 0.19333 0.35793 0.65708 -0.39138
|
|
304 6PZ 0.00000 0.23075 0.39967 0.00000 0.50017
|
|
305 7PX 0.08009 -0.27839 -0.47588 0.63303 -0.04638
|
|
306 7PY -0.13871 -0.15443 -0.27839 -1.09644 0.67704
|
|
307 7PZ 0.00000 -0.20866 -0.36142 0.00000 -0.84741
|
|
308 8PX -0.09973 4.03371 7.11646 -1.67454 0.48335
|
|
309 8PY 0.17273 2.45873 4.03371 2.90039 -1.80133
|
|
310 8PZ 0.00000 1.71127 2.96401 0.00000 2.38291
|
|
311 9PX -0.05522 1.30471 2.26295 -0.40275 0.13738
|
|
312 9PY 0.09564 0.75641 1.30471 0.69758 -0.30737
|
|
313 9PZ 0.00000 0.42277 0.73226 0.00000 0.66718
|
|
314 10D 0 0.00000 -0.03060 -0.05300 0.00000 -0.18023
|
|
315 10D+1 -0.19486 0.09794 0.03042 0.08130 -0.29382
|
|
316 10D-1 0.33751 -0.08266 0.09794 -0.14081 -0.04883
|
|
317 10D+2 -0.13449 -0.04885 0.01389 0.40608 -0.17946
|
|
318 10D-2 0.07765 0.01389 -0.03282 -0.23445 0.21362
|
|
319 11D 0 0.00000 -0.20650 -0.35767 0.00000 0.46706
|
|
320 11D+1 0.41817 0.15153 0.62269 -0.21611 0.79055
|
|
321 11D-1 -0.72429 0.44772 0.15153 0.37432 0.16051
|
|
322 11D+2 0.08013 0.34807 0.61100 -1.09729 0.48234
|
|
323 11D-2 -0.04626 0.61100 1.05359 0.63352 -0.54554
|
|
324 12D 0 0.00000 -0.37879 -0.65608 0.00000 0.56052
|
|
325 12D+1 0.01531 0.48293 0.87320 -0.31276 0.88599
|
|
326 12D-1 -0.02651 0.31556 0.48293 0.54172 0.28538
|
|
327 12D+2 0.00321 0.36310 0.68566 -1.21903 0.49258
|
|
328 12D-2 -0.00186 0.68566 1.15483 0.70381 -0.69609
|
|
329 13F 0 0.00000 -0.04465 -0.07734 0.00000 -0.04227
|
|
330 13F+1 0.06473 -0.06327 -0.06621 0.02341 0.08593
|
|
331 13F-1 -0.11212 0.00685 -0.06327 -0.04055 -0.00225
|
|
332 13F+2 0.23889 -0.04678 0.15059 -0.08669 0.05205
|
|
333 13F-2 -0.13792 0.15059 0.12711 0.05005 0.04990
|
|
334 13F+3 -0.18401 -0.05641 0.03257 -0.15138 0.08582
|
|
335 13F-3 0.00000 0.19025 0.32951 0.00000 -0.01516
|
|
336 14F 0 0.00000 -0.03284 -0.05688 0.00000 -0.16985
|
|
337 14F+1 0.08446 -0.09139 -0.03981 0.02751 0.35223
|
|
338 14F-1 -0.14629 0.06571 -0.09139 -0.04765 0.37807
|
|
339 14F+2 0.38245 -0.10686 0.18279 -0.42361 0.38983
|
|
340 14F-2 -0.22081 0.18279 0.10421 0.24457 0.16706
|
|
341 14F+3 0.07707 0.01159 -0.00669 -0.83468 0.39646
|
|
342 14F-3 0.00000 0.15936 0.27602 0.00000 -0.21189
|
|
343 15G 0 0.00000 0.03540 0.06131 0.00000 -0.16906
|
|
344 15G+1 -0.06687 0.00932 0.02089 0.04688 -0.06404
|
|
345 15G-1 0.11582 0.01013 0.00932 -0.08120 0.01730
|
|
346 15G+2 0.31724 -0.14209 0.05760 0.03839 0.07267
|
|
347 15G-2 -0.18316 0.05760 -0.07558 -0.02217 0.21963
|
|
348 15G+3 0.47334 -0.19099 0.11027 -0.30814 0.13830
|
|
349 15G-3 0.00000 0.09246 0.16014 0.00000 0.12624
|
|
350 15G+4 -0.16186 -0.09053 -0.07969 -0.36721 0.19322
|
|
351 15G-4 -0.09345 0.07969 0.18255 -0.21201 0.01363
|
|
331 332 333 334 335
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 17.51161 17.76276 17.94028 17.94028 18.22116
|
|
1 1 C 1S 0.00000 -0.00915 0.00000 0.00000 0.02955
|
|
2 2S 0.00000 0.00906 0.00000 0.00000 0.15017
|
|
3 3S 0.00000 -0.12867 0.00000 0.00000 1.50543
|
|
4 4S 0.00000 1.46811 0.00000 0.00000 -4.38057
|
|
5 5S 0.00000 -0.71209 0.00000 0.00000 -5.12827
|
|
6 6S 0.00000 0.28850 0.00000 0.00000 -1.10581
|
|
7 7PX -0.11666 0.00000 -0.18559 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.18559 0.00000
|
|
9 7PZ 0.00000 -0.15524 0.00000 0.00000 -0.33257
|
|
10 8PX -0.48258 0.00000 -0.88832 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.88832 0.00000
|
|
12 8PZ 0.00000 -1.24936 0.00000 0.00000 -0.25029
|
|
13 9PX 5.19600 0.00000 10.53817 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 10.53817 0.00000
|
|
15 9PZ 0.00000 10.25953 0.00000 0.00000 7.49362
|
|
16 10PX 1.65092 0.00000 2.48782 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 2.48782 0.00000
|
|
18 10PZ 0.00000 1.68098 0.00000 0.00000 0.97962
|
|
19 11PX 0.06981 0.00000 0.13659 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.13659 0.00000
|
|
21 11PZ 0.00000 0.05797 0.00000 0.00000 0.26343
|
|
22 12D 0 0.00000 0.47808 0.00000 0.00000 0.66870
|
|
23 12D+1 -0.35319 0.00000 0.53804 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.53804 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.66349 0.00000
|
|
26 12D-2 -0.04966 0.00000 -0.66349 0.00000 0.00000
|
|
27 13D 0 0.00000 -1.16034 0.00000 0.00000 -0.99129
|
|
28 13D+1 0.78089 0.00000 -1.08227 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -1.08227 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 1.32363 0.00000
|
|
31 13D-2 0.12279 0.00000 1.32363 0.00000 0.00000
|
|
32 14D 0 0.00000 -4.13016 0.00000 0.00000 -0.61926
|
|
33 14D+1 2.91852 0.00000 -5.87025 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -5.87025 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 5.35924 0.00000
|
|
36 14D-2 -0.04516 0.00000 5.35924 0.00000 0.00000
|
|
37 15D 0 0.00000 -0.87069 0.00000 0.00000 0.28665
|
|
38 15D+1 0.40681 0.00000 -1.53040 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 -1.53040 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 1.21113 0.00000
|
|
41 15D-2 -0.43362 0.00000 1.21113 0.00000 0.00000
|
|
42 16F 0 0.00000 0.01964 0.00000 0.00000 -0.21765
|
|
43 16F+1 -0.04520 0.00000 0.01434 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.01434 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.04759 0.00000
|
|
46 16F-2 -0.05485 0.00000 0.04759 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 -0.00173 0.00000 0.00000 0.18666
|
|
49 17F 0 0.00000 -1.43053 0.00000 0.00000 -0.98313
|
|
50 17F+1 -2.08558 0.00000 0.51642 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.51642 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 -0.60946 0.00000
|
|
53 17F-2 -1.71661 0.00000 -0.60946 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 -1.28596 0.00000 0.00000 -0.58715
|
|
56 18F 0 0.00000 -1.41075 0.00000 0.00000 -0.09243
|
|
57 18F+1 -1.29371 0.00000 0.12360 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.12360 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 -0.74689 0.00000
|
|
60 18F-2 -1.31594 0.00000 -0.74689 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 -1.17987 0.00000 0.00000 0.32616
|
|
63 19G 0 0.00000 0.54889 0.00000 0.00000 0.68722
|
|
64 19G+1 -0.04985 0.00000 0.23987 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.23987 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 -0.37777 0.00000
|
|
67 19G-2 0.45301 0.00000 -0.37777 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 -0.40376 0.00000 0.00000 -0.54967
|
|
70 19G+4 0.00000 0.00000 0.00000 0.60716 0.00000
|
|
71 19G-4 -0.39949 0.00000 -0.60716 0.00000 0.00000
|
|
72 20G 0 0.00000 1.31046 0.00000 0.00000 1.20752
|
|
73 20G+1 0.05651 0.00000 0.66922 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.66922 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 -0.30802 0.00000
|
|
76 20G-2 0.64682 0.00000 -0.30802 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 -0.78010 0.00000 0.00000 -0.71961
|
|
79 20G+4 0.00000 0.00000 0.00000 1.10944 0.00000
|
|
80 20G-4 -0.67967 0.00000 -1.10944 0.00000 0.00000
|
|
81 21H 0 0.00000 0.01638 0.00000 0.00000 -0.08388
|
|
82 21H+1 0.23759 0.00000 -0.25445 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 -0.25445 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.09215 0.00000
|
|
85 21H-2 0.02790 0.00000 0.09215 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.40073 0.00000 0.00000 0.85365
|
|
88 21H+4 0.00000 0.00000 0.00000 -0.47323 0.00000
|
|
89 21H-4 0.00610 0.00000 0.47323 0.00000 0.00000
|
|
90 21H+5 0.01887 0.00000 0.37300 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 -0.37300 0.00000
|
|
92 2 Cl 1S 0.00000 -0.00061 0.00000 0.00000 0.00025
|
|
93 2S 0.00000 0.01092 0.00000 0.00000 -0.01324
|
|
94 3S 0.00000 -0.04849 0.00000 0.00000 0.04021
|
|
95 4S 0.00000 -0.26059 0.00000 0.00000 0.11125
|
|
96 5S 0.00000 0.71814 0.00000 0.00000 0.44510
|
|
97 6S 0.00000 -0.22927 0.00000 0.00000 -1.00061
|
|
98 7S 0.00000 -0.32991 0.00000 0.00000 -0.62139
|
|
99 8PX -0.00542 0.00000 -0.00451 0.00000 0.00000
|
|
100 8PY 0.00000 0.00000 0.00000 -0.00451 0.00000
|
|
101 8PZ 0.00000 0.00647 0.00000 0.00000 0.01550
|
|
102 9PX 0.00119 0.00000 0.00204 0.00000 0.00000
|
|
103 9PY 0.00000 0.00000 0.00000 0.00204 0.00000
|
|
104 9PZ 0.00000 -0.00270 0.00000 0.00000 -0.00996
|
|
105 10PX 0.02588 0.00000 0.05475 0.00000 0.00000
|
|
106 10PY 0.00000 0.00000 0.00000 0.05475 0.00000
|
|
107 10PZ 0.00000 -0.05880 0.00000 0.00000 -0.25146
|
|
108 11PX 0.03343 0.00000 -0.20262 0.00000 0.00000
|
|
109 11PY 0.00000 0.00000 0.00000 -0.20262 0.00000
|
|
110 11PZ 0.00000 -0.19743 0.00000 0.00000 0.42375
|
|
111 12PX -0.12774 0.00000 0.54774 0.00000 0.00000
|
|
112 12PY 0.00000 0.00000 0.00000 0.54774 0.00000
|
|
113 12PZ 0.00000 0.49995 0.00000 0.00000 1.04779
|
|
114 13PX -0.00534 0.00000 0.00319 0.00000 0.00000
|
|
115 13PY 0.00000 0.00000 0.00000 0.00319 0.00000
|
|
116 13PZ 0.00000 0.03128 0.00000 0.00000 0.06195
|
|
117 14D 0 0.00000 -0.23222 0.00000 0.00000 -0.57150
|
|
118 14D+1 0.04263 0.00000 -0.42670 0.00000 0.00000
|
|
119 14D-1 0.00000 0.00000 0.00000 -0.42670 0.00000
|
|
120 14D+2 0.00000 0.00000 0.00000 -0.03459 0.00000
|
|
121 14D-2 0.14698 0.00000 -0.03459 0.00000 0.00000
|
|
122 15D 0 0.00000 -0.15976 0.00000 0.00000 -0.53887
|
|
123 15D+1 0.10216 0.00000 0.05820 0.00000 0.00000
|
|
124 15D-1 0.00000 0.00000 0.00000 0.05820 0.00000
|
|
125 15D+2 0.00000 0.00000 0.00000 0.01285 0.00000
|
|
126 15D-2 0.04759 0.00000 0.01285 0.00000 0.00000
|
|
127 16D 0 0.00000 0.09746 0.00000 0.00000 0.18464
|
|
128 16D+1 -0.10777 0.00000 0.00168 0.00000 0.00000
|
|
129 16D-1 0.00000 0.00000 0.00000 0.00168 0.00000
|
|
130 16D+2 0.00000 0.00000 0.00000 -0.00509 0.00000
|
|
131 16D-2 -0.04786 0.00000 -0.00509 0.00000 0.00000
|
|
132 17D 0 0.00000 -0.03215 0.00000 0.00000 -0.04898
|
|
133 17D+1 0.04946 0.00000 -0.00519 0.00000 0.00000
|
|
134 17D-1 0.00000 0.00000 0.00000 -0.00519 0.00000
|
|
135 17D+2 0.00000 0.00000 0.00000 0.00213 0.00000
|
|
136 17D-2 0.02313 0.00000 0.00213 0.00000 0.00000
|
|
137 18F 0 0.00000 0.07231 0.00000 0.00000 0.29375
|
|
138 18F+1 -0.01020 0.00000 0.22016 0.00000 0.00000
|
|
139 18F-1 0.00000 0.00000 0.00000 0.22016 0.00000
|
|
140 18F+2 0.00000 0.00000 0.00000 -0.01870 0.00000
|
|
141 18F-2 -0.16806 0.00000 -0.01870 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 -0.04663 0.00000 0.00000 0.00317
|
|
144 19F 0 0.00000 0.14062 0.00000 0.00000 0.29129
|
|
145 19F+1 -0.13308 0.00000 -0.04501 0.00000 0.00000
|
|
146 19F-1 0.00000 0.00000 0.00000 -0.04501 0.00000
|
|
147 19F+2 0.00000 0.00000 0.00000 0.02144 0.00000
|
|
148 19F-2 -0.03054 0.00000 0.02144 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.07951 0.00000 0.00000 0.00397
|
|
151 20F 0 0.00000 -0.01594 0.00000 0.00000 -0.02970
|
|
152 20F+1 0.06234 0.00000 0.00012 0.00000 0.00000
|
|
153 20F-1 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
154 20F+2 0.00000 0.00000 0.00000 -0.01121 0.00000
|
|
155 20F-2 0.02442 0.00000 -0.01121 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 -0.03486 0.00000 0.00000 -0.00221
|
|
158 21G 0 0.00000 -0.04511 0.00000 0.00000 -0.20689
|
|
159 21G+1 0.08072 0.00000 -0.05942 0.00000 0.00000
|
|
160 21G-1 0.00000 0.00000 0.00000 -0.05942 0.00000
|
|
161 21G+2 0.00000 0.00000 0.00000 0.00976 0.00000
|
|
162 21G-2 0.12039 0.00000 0.00976 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 -0.02461 0.00000 0.00000 -0.01966
|
|
165 21G+4 0.00000 0.00000 0.00000 -0.00494 0.00000
|
|
166 21G-4 -0.02161 0.00000 0.00494 0.00000 0.00000
|
|
167 22G 0 0.00000 -0.03565 0.00000 0.00000 -0.02366
|
|
168 22G+1 -0.01043 0.00000 0.03234 0.00000 0.00000
|
|
169 22G-1 0.00000 0.00000 0.00000 0.03234 0.00000
|
|
170 22G+2 0.00000 0.00000 0.00000 -0.00805 0.00000
|
|
171 22G-2 -0.03970 0.00000 -0.00805 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 -0.00826 0.00000 0.00000 0.00825
|
|
174 22G+4 0.00000 0.00000 0.00000 0.00136 0.00000
|
|
175 22G-4 0.01314 0.00000 -0.00136 0.00000 0.00000
|
|
176 23H 0 0.00000 0.01331 0.00000 0.00000 0.06143
|
|
177 23H+1 -0.01324 0.00000 -0.00854 0.00000 0.00000
|
|
178 23H-1 0.00000 0.00000 0.00000 -0.00854 0.00000
|
|
179 23H+2 0.00000 0.00000 0.00000 0.00928 0.00000
|
|
180 23H-2 -0.02474 0.00000 0.00928 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.03807 0.00000 0.00000 0.00872
|
|
183 23H+4 0.00000 0.00000 0.00000 0.00894 0.00000
|
|
184 23H-4 0.00694 0.00000 -0.00894 0.00000 0.00000
|
|
185 23H+5 -0.00151 0.00000 0.00364 0.00000 0.00000
|
|
186 23H-5 0.00000 0.00000 0.00000 -0.00364 0.00000
|
|
187 3 H 1S 0.00000 -0.00568 0.00000 0.07978 0.01360
|
|
188 2S 0.00000 0.10172 0.00000 -0.10421 -0.46659
|
|
189 3S 0.00000 0.12493 0.00000 -3.49683 3.08796
|
|
190 4S 0.00000 -0.08866 0.00000 -1.91684 1.19798
|
|
191 5S 0.00000 -0.01224 0.00000 -0.02451 0.10699
|
|
192 6PX -0.40410 0.00000 -0.83782 0.00000 0.00000
|
|
193 6PY 0.00000 -0.19563 0.00000 0.11817 0.17861
|
|
194 6PZ 0.00000 -0.74567 0.00000 0.23201 0.73980
|
|
195 7PX 0.70381 0.00000 1.71929 0.00000 0.00000
|
|
196 7PY 0.00000 0.33180 0.00000 -0.22220 -0.00574
|
|
197 7PZ 0.00000 1.38922 0.00000 -0.55034 -0.99341
|
|
198 8PX -2.08040 0.00000 -6.17429 0.00000 0.00000
|
|
199 8PY 0.00000 -1.35984 0.00000 2.73554 -2.33634
|
|
200 8PZ 0.00000 -4.29363 0.00000 1.58209 -0.83555
|
|
201 9PX -0.38668 0.00000 -2.15560 0.00000 0.00000
|
|
202 9PY 0.00000 -0.31491 0.00000 1.33007 -0.79599
|
|
203 9PZ 0.00000 -1.17677 0.00000 0.64369 -0.03958
|
|
204 10D 0 0.00000 0.33627 0.00000 -0.22124 0.22598
|
|
205 10D+1 0.12081 0.00000 0.23081 0.00000 0.00000
|
|
206 10D-1 0.00000 -0.56654 0.00000 0.27308 -0.14542
|
|
207 10D+2 0.00000 0.15798 0.00000 -0.10450 0.23260
|
|
208 10D-2 -0.30279 0.00000 -0.88418 0.00000 0.00000
|
|
209 11D 0 0.00000 -0.89638 0.00000 0.68792 -0.94080
|
|
210 11D+1 -0.29591 0.00000 -0.71516 0.00000 0.00000
|
|
211 11D-1 0.00000 1.46241 0.00000 -0.67104 0.89807
|
|
212 11D+2 0.00000 -0.48599 0.00000 0.55437 -0.86946
|
|
213 11D-2 0.79731 0.00000 2.41467 0.00000 0.00000
|
|
214 12D 0 0.00000 -1.22398 0.00000 0.94649 -0.36416
|
|
215 12D+1 -0.22614 0.00000 -0.59081 0.00000 0.00000
|
|
216 12D-1 0.00000 1.72248 0.00000 -0.75013 0.24740
|
|
217 12D+2 0.00000 -0.30634 0.00000 0.57258 -0.67022
|
|
218 12D-2 0.89447 0.00000 3.04798 0.00000 0.00000
|
|
219 13F 0 0.00000 0.03217 0.00000 -0.02155 0.08684
|
|
220 13F+1 -0.05186 0.00000 0.01456 0.00000 0.00000
|
|
221 13F-1 0.00000 0.12608 0.00000 -0.14377 0.37832
|
|
222 13F+2 0.00000 0.08310 0.00000 -0.04287 0.22198
|
|
223 13F-2 0.02324 0.00000 0.17470 0.00000 0.00000
|
|
224 13F+3 0.09910 0.00000 0.25987 0.00000 0.00000
|
|
225 13F-3 0.00000 0.09554 0.00000 -0.15098 0.20760
|
|
226 14F 0 0.00000 0.38879 0.00000 -0.18871 0.11538
|
|
227 14F+1 0.17470 0.00000 0.33589 0.00000 0.00000
|
|
228 14F-1 0.00000 0.89422 0.00000 -0.59256 0.38196
|
|
229 14F+2 0.00000 0.64287 0.00000 -0.30788 0.12192
|
|
230 14F-2 0.29337 0.00000 0.57211 0.00000 0.00000
|
|
231 14F+3 0.45779 0.00000 1.48846 0.00000 0.00000
|
|
232 14F-3 0.00000 0.11129 0.00000 -0.08282 0.33256
|
|
233 15G 0 0.00000 0.27844 0.00000 -0.22382 0.19641
|
|
234 15G+1 0.05427 0.00000 0.11675 0.00000 0.00000
|
|
235 15G-1 0.00000 -0.08173 0.00000 0.02782 -0.01767
|
|
236 15G+2 0.00000 0.35353 0.00000 -0.24616 0.30051
|
|
237 15G-2 -0.05413 0.00000 -0.13020 0.00000 0.00000
|
|
238 15G+3 0.15969 0.00000 0.35557 0.00000 0.00000
|
|
239 15G-3 0.00000 -0.16574 0.00000 0.06545 -0.08943
|
|
240 15G+4 0.00000 0.06021 0.00000 -0.09143 0.23145
|
|
241 15G-4 -0.20109 0.00000 -0.58149 0.00000 0.00000
|
|
242 4 H 1S -0.00452 -0.00568 0.06909 -0.03989 0.01360
|
|
243 2S 0.02694 0.10172 -0.09025 0.05211 -0.46659
|
|
244 3S -1.02370 0.12493 -3.02835 1.74842 3.08796
|
|
245 4S -0.94459 -0.08866 -1.66003 0.95842 1.19798
|
|
246 5S 0.04203 -0.01224 -0.02122 0.01225 0.10699
|
|
247 6PX -0.36593 -0.16942 -0.12082 -0.41396 0.15468
|
|
248 6PY -0.02203 0.09781 -0.41396 -0.59882 -0.08930
|
|
249 6PZ -0.86632 -0.74567 0.20093 -0.11601 0.73979
|
|
250 7PX 0.62349 0.28735 0.26317 0.84069 -0.00497
|
|
251 7PY 0.04638 -0.16590 0.84069 1.23391 0.00287
|
|
252 7PZ 1.46777 1.38922 -0.47661 0.27517 -0.99341
|
|
253 8PX -1.24321 -1.17766 0.50808 -3.85807 -2.02333
|
|
254 8PY -0.48335 0.67992 -3.85807 -3.94683 1.16817
|
|
255 8PZ -4.12732 -4.29363 1.37013 -0.79104 -0.83555
|
|
256 9PX -0.14873 -0.27272 0.45865 -1.50934 -0.68935
|
|
257 9PY -0.13738 0.15746 -1.50934 -1.28419 0.39800
|
|
258 9PZ -1.15560 -1.17677 0.55745 -0.32185 -0.03958
|
|
259 10D 0 0.31217 0.33627 -0.19160 0.11062 0.22598
|
|
260 10D+1 -0.38810 -0.49064 0.26251 -0.01830 -0.12594
|
|
261 10D-1 0.29382 0.28327 -0.01830 0.24137 0.07271
|
|
262 10D+2 -0.21362 -0.07899 -0.33761 -0.68926 -0.11630
|
|
263 10D-2 0.06721 0.13681 -0.29942 -0.33761 0.20144
|
|
264 11D 0 -0.80898 -0.89638 0.59576 -0.34396 -0.94080
|
|
265 11D+1 1.07336 1.26649 -0.68207 -0.01911 0.77775
|
|
266 11D-1 -0.79055 -0.73121 -0.01911 -0.70413 -0.44904
|
|
267 11D+2 0.54554 0.24300 0.80554 1.94960 0.43473
|
|
268 11D-2 -0.14760 -0.42088 1.01944 0.80554 -0.75297
|
|
269 12D 0 -0.97085 -1.22398 0.81968 -0.47324 -0.36416
|
|
270 12D+1 1.30844 1.49171 -0.71030 0.06899 0.21425
|
|
271 12D-1 -0.88599 -0.86124 0.06899 -0.63064 -0.12370
|
|
272 12D+2 0.69609 0.15317 1.07188 2.42913 0.33511
|
|
273 12D-2 -0.31119 -0.26530 1.19143 1.07188 -0.58043
|
|
274 13F 0 0.07322 0.03217 -0.01867 0.01078 0.08684
|
|
275 13F+1 0.09698 0.10919 -0.10419 0.06856 0.32763
|
|
276 13F-1 -0.08593 -0.06304 0.06856 -0.02503 -0.18916
|
|
277 13F+2 -0.04990 -0.04155 0.09421 0.12031 -0.11099
|
|
278 13F-2 0.10967 0.07197 0.01152 0.09421 0.19224
|
|
279 13F+3 -0.04955 0.00000 -0.12994 -0.22506 0.00000
|
|
280 13F-3 0.02625 0.09554 -0.13075 0.07549 0.20760
|
|
281 14F 0 0.29419 0.38879 -0.16343 0.09436 0.11538
|
|
282 14F+1 0.78479 0.77442 -0.36045 0.40203 0.33079
|
|
283 14F-1 -0.35223 -0.44711 0.40203 0.10378 -0.19098
|
|
284 14F+2 -0.16706 -0.32143 0.38105 0.35211 -0.06096
|
|
285 14F-2 0.58273 0.55674 -0.08789 0.38105 0.10559
|
|
286 14F+3 -0.22889 0.00000 -0.74423 -1.28904 0.00000
|
|
287 14F-3 0.36701 0.11129 -0.07173 0.04141 0.33256
|
|
288 15G 0 0.29282 0.27844 -0.19384 0.11191 0.19641
|
|
289 15G+1 -0.05665 -0.07078 0.05005 0.03851 -0.01530
|
|
290 15G-1 0.06404 0.04087 0.03851 0.09452 0.00883
|
|
291 15G+2 -0.21963 -0.17676 0.05021 -0.15919 -0.15026
|
|
292 15G-2 0.32628 0.30616 -0.21717 0.05021 0.26025
|
|
293 15G+3 -0.07984 0.00000 -0.17778 -0.30793 0.00000
|
|
294 15G-3 -0.21865 -0.16574 0.05668 -0.03272 -0.08943
|
|
295 15G+4 0.01363 -0.03010 0.29138 0.41326 -0.11573
|
|
296 15G-4 -0.17748 -0.05214 -0.07680 -0.29138 -0.20044
|
|
297 5 H 1S 0.00452 -0.00568 -0.06909 -0.03989 0.01360
|
|
298 2S -0.02694 0.10172 0.09025 0.05211 -0.46659
|
|
299 3S 1.02370 0.12493 3.02835 1.74842 3.08796
|
|
300 4S 0.94459 -0.08866 1.66003 0.95842 1.19798
|
|
301 5S -0.04203 -0.01224 0.02122 0.01225 0.10699
|
|
302 6PX -0.36593 0.16942 -0.12082 0.41396 -0.15468
|
|
303 6PY 0.02203 0.09781 0.41396 -0.59882 -0.08930
|
|
304 6PZ 0.86632 -0.74567 -0.20093 -0.11601 0.73979
|
|
305 7PX 0.62349 -0.28735 0.26317 -0.84069 0.00497
|
|
306 7PY -0.04638 -0.16590 -0.84069 1.23391 0.00287
|
|
307 7PZ -1.46777 1.38922 0.47661 0.27517 -0.99341
|
|
308 8PX -1.24321 1.17766 0.50808 3.85807 2.02333
|
|
309 8PY 0.48335 0.67992 3.85807 -3.94683 1.16817
|
|
310 8PZ 4.12732 -4.29363 -1.37013 -0.79104 -0.83555
|
|
311 9PX -0.14873 0.27272 0.45865 1.50934 0.68935
|
|
312 9PY 0.13738 0.15746 1.50934 -1.28419 0.39800
|
|
313 9PZ 1.15560 -1.17677 -0.55745 -0.32185 -0.03958
|
|
314 10D 0 -0.31217 0.33627 0.19160 0.11062 0.22598
|
|
315 10D+1 -0.38810 0.49064 0.26251 0.01830 0.12594
|
|
316 10D-1 -0.29382 0.28327 0.01830 0.24137 0.07271
|
|
317 10D+2 0.21362 -0.07899 0.33761 -0.68926 -0.11630
|
|
318 10D-2 0.06721 -0.13681 -0.29942 0.33761 -0.20144
|
|
319 11D 0 0.80898 -0.89638 -0.59576 -0.34396 -0.94080
|
|
320 11D+1 1.07336 -1.26649 -0.68207 0.01911 -0.77775
|
|
321 11D-1 0.79055 -0.73121 0.01911 -0.70413 -0.44904
|
|
322 11D+2 -0.54554 0.24300 -0.80554 1.94960 0.43473
|
|
323 11D-2 -0.14760 0.42088 1.01944 -0.80554 0.75297
|
|
324 12D 0 0.97085 -1.22398 -0.81968 -0.47324 -0.36416
|
|
325 12D+1 1.30844 -1.49171 -0.71030 -0.06899 -0.21425
|
|
326 12D-1 0.88599 -0.86124 -0.06899 -0.63064 -0.12370
|
|
327 12D+2 -0.69609 0.15317 -1.07188 2.42913 0.33511
|
|
328 12D-2 -0.31119 0.26530 1.19143 -1.07188 0.58043
|
|
329 13F 0 -0.07322 0.03217 0.01867 0.01078 0.08684
|
|
330 13F+1 0.09698 -0.10919 -0.10419 -0.06856 -0.32763
|
|
331 13F-1 0.08593 -0.06304 -0.06856 -0.02503 -0.18916
|
|
332 13F+2 0.04990 -0.04155 -0.09421 0.12031 -0.11099
|
|
333 13F-2 0.10967 -0.07197 0.01152 -0.09421 -0.19224
|
|
334 13F+3 -0.04955 0.00000 -0.12994 0.22506 0.00000
|
|
335 13F-3 -0.02625 0.09554 0.13075 0.07549 0.20760
|
|
336 14F 0 -0.29419 0.38879 0.16343 0.09436 0.11538
|
|
337 14F+1 0.78479 -0.77442 -0.36045 -0.40203 -0.33079
|
|
338 14F-1 0.35223 -0.44711 -0.40203 0.10378 -0.19098
|
|
339 14F+2 0.16706 -0.32143 -0.38105 0.35211 -0.06096
|
|
340 14F-2 0.58273 -0.55674 -0.08789 -0.38105 -0.10559
|
|
341 14F+3 -0.22889 0.00000 -0.74423 1.28904 0.00000
|
|
342 14F-3 -0.36701 0.11129 0.07173 0.04141 0.33256
|
|
343 15G 0 -0.29282 0.27844 0.19384 0.11191 0.19641
|
|
344 15G+1 -0.05665 0.07078 0.05005 -0.03851 0.01530
|
|
345 15G-1 -0.06404 0.04087 -0.03851 0.09452 0.00883
|
|
346 15G+2 0.21963 -0.17676 -0.05021 -0.15919 -0.15026
|
|
347 15G-2 0.32628 -0.30616 -0.21717 -0.05021 -0.26025
|
|
348 15G+3 -0.07984 0.00000 -0.17778 0.30793 0.00000
|
|
349 15G-3 0.21865 -0.16574 -0.05668 -0.03272 -0.08943
|
|
350 15G+4 -0.01363 -0.03010 -0.29138 0.41326 -0.11573
|
|
351 15G-4 -0.17748 0.05214 -0.07680 0.29138 0.20044
|
|
336 337 338 339 340
|
|
(E)--V (E)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 18.31457 18.31457 18.44664 18.44664 18.54737
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX -0.03561 0.00000 0.00000 -0.60695 0.00000
|
|
8 7PY 0.00000 -0.03561 -0.60695 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -0.52473 0.00000 0.00000 1.36395 0.00000
|
|
11 8PY 0.00000 -0.52473 1.36395 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 4.80118 0.00000 0.00000 8.67384 0.00000
|
|
14 9PY 0.00000 4.80118 8.67384 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 1.03100 0.00000 0.00000 2.20840 0.00000
|
|
17 10PY 0.00000 1.03100 2.20840 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX -0.08181 0.00000 0.00000 0.44553 0.00000
|
|
20 11PY 0.00000 -0.08181 0.44553 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 -0.58398 0.00000 0.00000 0.08871 0.00000
|
|
24 12D-1 0.00000 -0.58398 0.08871 0.00000 0.00000
|
|
25 12D+2 0.00000 0.35730 -0.51355 0.00000 0.00000
|
|
26 12D-2 0.35730 0.00000 0.00000 -0.51355 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 1.08379 0.00000 0.00000 -0.70908 0.00000
|
|
29 13D-1 0.00000 1.08379 -0.70908 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.60508 0.07535 0.00000 0.00000
|
|
31 13D-2 -0.60508 0.00000 0.00000 0.07535 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.64618 0.00000 0.00000 -0.58551 0.00000
|
|
34 14D-1 0.00000 0.64618 -0.58551 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.92800 -0.76065 0.00000 0.00000
|
|
36 14D-2 -0.92800 0.00000 0.00000 -0.76065 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 -0.37068 0.00000 0.00000 -0.16159 0.00000
|
|
39 15D-1 0.00000 -0.37068 -0.16159 0.00000 0.00000
|
|
40 15D+2 0.00000 0.37932 -0.81020 0.00000 0.00000
|
|
41 15D-2 0.37932 0.00000 0.00000 -0.81020 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.01691 0.00000 0.00000 -0.05887 0.00000
|
|
44 16F-1 0.00000 0.01691 -0.05887 0.00000 0.00000
|
|
45 16F+2 0.00000 0.05847 0.21775 0.00000 0.00000
|
|
46 16F-2 0.05847 0.00000 0.00000 0.21775 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 -0.13454
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 -1.91155 0.00000 0.00000 -1.10585 0.00000
|
|
51 17F-1 0.00000 -1.91155 -1.10585 0.00000 0.00000
|
|
52 17F+2 0.00000 -1.38146 -1.11438 0.00000 0.00000
|
|
53 17F-2 -1.38146 0.00000 0.00000 -1.11438 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 3.60226
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 -0.03204 0.00000 0.00000 -0.45962 0.00000
|
|
58 18F-1 0.00000 -0.03204 -0.45962 0.00000 0.00000
|
|
59 18F+2 0.00000 -0.13508 0.23976 0.00000 0.00000
|
|
60 18F-2 -0.13508 0.00000 0.00000 0.23976 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.52714
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 -0.16298 0.00000 0.00000 0.14234 0.00000
|
|
65 19G-1 0.00000 -0.16298 0.14234 0.00000 0.00000
|
|
66 19G+2 0.00000 0.64513 0.08800 0.00000 0.00000
|
|
67 19G-2 0.64513 0.00000 0.00000 0.08800 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 -0.84774
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.20208 0.77858 0.00000 0.00000
|
|
71 19G-4 -0.20208 0.00000 0.00000 -0.77858 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.16951 0.00000 0.00000 0.08498 0.00000
|
|
74 20G-1 0.00000 0.16951 0.08498 0.00000 0.00000
|
|
75 20G+2 0.00000 1.05315 0.08583 0.00000 0.00000
|
|
76 20G-2 1.05315 0.00000 0.00000 0.08583 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 -1.45158
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.37689 1.38162 0.00000 0.00000
|
|
80 20G-4 -0.37689 0.00000 0.00000 -1.38162 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.51160 0.00000 0.00000 0.18497 0.00000
|
|
83 21H-1 0.00000 0.51160 0.18497 0.00000 0.00000
|
|
84 21H+2 0.00000 -0.11563 0.26411 0.00000 0.00000
|
|
85 21H-2 -0.11563 0.00000 0.00000 0.26411 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.32271
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.15128 -0.57859 0.00000 0.00000
|
|
89 21H-4 -0.15128 0.00000 0.00000 0.57859 0.00000
|
|
90 21H+5 -0.41445 0.00000 0.00000 0.43639 0.00000
|
|
91 21H-5 0.00000 0.41445 -0.43639 0.00000 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8PX -0.00227 0.00000 0.00000 -0.00175 0.00000
|
|
100 8PY 0.00000 -0.00227 -0.00175 0.00000 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 9PX 0.00060 0.00000 0.00000 -0.00012 0.00000
|
|
103 9PY 0.00000 0.00060 -0.00012 0.00000 0.00000
|
|
104 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 10PX 0.01401 0.00000 0.00000 -0.00048 0.00000
|
|
106 10PY 0.00000 0.01401 -0.00048 0.00000 0.00000
|
|
107 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 11PX 0.03391 0.00000 0.00000 0.05814 0.00000
|
|
109 11PY 0.00000 0.03391 0.05814 0.00000 0.00000
|
|
110 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
111 12PX -0.20107 0.00000 0.00000 -0.12106 0.00000
|
|
112 12PY 0.00000 -0.20107 -0.12106 0.00000 0.00000
|
|
113 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 13PX 0.04208 0.00000 0.00000 -0.06768 0.00000
|
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115 13PY 0.00000 0.04208 -0.06768 0.00000 0.00000
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116 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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117 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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118 14D+1 0.19865 0.00000 0.00000 0.13478 0.00000
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|
119 14D-1 0.00000 0.19865 0.13478 0.00000 0.00000
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|
120 14D+2 0.00000 -0.07720 -0.02433 0.00000 0.00000
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121 14D-2 -0.07720 0.00000 0.00000 -0.02433 0.00000
|
|
122 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
123 15D+1 0.08797 0.00000 0.00000 0.00794 0.00000
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124 15D-1 0.00000 0.08797 0.00794 0.00000 0.00000
|
|
125 15D+2 0.00000 -0.02742 0.00938 0.00000 0.00000
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126 15D-2 -0.02742 0.00000 0.00000 0.00938 0.00000
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|
127 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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128 16D+1 -0.06672 0.00000 0.00000 -0.03741 0.00000
|
|
129 16D-1 0.00000 -0.06672 -0.03741 0.00000 0.00000
|
|
130 16D+2 0.00000 0.02519 -0.00431 0.00000 0.00000
|
|
131 16D-2 0.02519 0.00000 0.00000 -0.00431 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 17D+1 0.02626 0.00000 0.00000 0.01787 0.00000
|
|
134 17D-1 0.00000 0.02626 0.01787 0.00000 0.00000
|
|
135 17D+2 0.00000 -0.01010 0.00172 0.00000 0.00000
|
|
136 17D-2 -0.01010 0.00000 0.00000 0.00172 0.00000
|
|
137 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 18F+1 -0.19491 0.00000 0.00000 -0.09852 0.00000
|
|
139 18F-1 0.00000 -0.19491 -0.09852 0.00000 0.00000
|
|
140 18F+2 0.00000 0.06603 0.04167 0.00000 0.00000
|
|
141 18F-2 0.06603 0.00000 0.00000 0.04167 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.01431
|
|
143 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 19F+1 -0.03887 0.00000 0.00000 -0.04221 0.00000
|
|
146 19F-1 0.00000 -0.03887 -0.04221 0.00000 0.00000
|
|
147 19F+2 0.00000 0.06877 -0.01761 0.00000 0.00000
|
|
148 19F-2 0.06877 0.00000 0.00000 -0.01761 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.02148
|
|
150 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 20F+1 0.01040 0.00000 0.00000 0.02756 0.00000
|
|
153 20F-1 0.00000 0.01040 0.02756 0.00000 0.00000
|
|
154 20F+2 0.00000 -0.02884 0.00634 0.00000 0.00000
|
|
155 20F-2 -0.02884 0.00000 0.00000 0.00634 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 -0.01371
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 21G+1 0.11321 0.00000 0.00000 0.09259 0.00000
|
|
160 21G-1 0.00000 0.11321 0.09259 0.00000 0.00000
|
|
161 21G+2 0.00000 -0.09235 -0.02264 0.00000 0.00000
|
|
162 21G-2 -0.09235 0.00000 0.00000 -0.02264 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 -0.06630
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 21G+4 0.00000 -0.00246 -0.00848 0.00000 0.00000
|
|
166 21G-4 0.00246 0.00000 0.00000 0.00848 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 22G+1 -0.01524 0.00000 0.00000 -0.02250 0.00000
|
|
169 22G-1 0.00000 -0.01524 -0.02250 0.00000 0.00000
|
|
170 22G+2 0.00000 0.00413 0.01074 0.00000 0.00000
|
|
171 22G-2 0.00413 0.00000 0.00000 0.01074 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.02271
|
|
173 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 22G+4 0.00000 0.00092 0.00337 0.00000 0.00000
|
|
175 22G-4 -0.00092 0.00000 0.00000 -0.00337 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 23H+1 -0.02442 0.00000 0.00000 -0.02180 0.00000
|
|
178 23H-1 0.00000 -0.02442 -0.02180 0.00000 0.00000
|
|
179 23H+2 0.00000 0.05341 -0.00144 0.00000 0.00000
|
|
180 23H-2 0.05341 0.00000 0.00000 -0.00144 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.04348
|
|
182 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 23H+4 0.00000 0.00498 0.00969 0.00000 0.00000
|
|
184 23H-4 -0.00498 0.00000 0.00000 -0.00969 0.00000
|
|
185 23H+5 0.00040 0.00000 0.00000 -0.00033 0.00000
|
|
186 23H-5 0.00000 -0.00040 0.00033 0.00000 0.00000
|
|
187 3 H 1S 0.00000 0.06439 -0.01146 0.00000 0.00000
|
|
188 2S 0.00000 -0.23238 0.77444 0.00000 0.00000
|
|
189 3S 0.00000 -2.21181 -6.61787 0.00000 0.00000
|
|
190 4S 0.00000 -0.63369 -2.93798 0.00000 0.00000
|
|
191 5S 0.00000 0.05411 -0.27271 0.00000 0.00000
|
|
192 6PX -0.37232 0.00000 0.00000 1.09306 -0.78538
|
|
193 6PY 0.00000 0.42901 0.22614 0.00000 0.00000
|
|
194 6PZ 0.00000 1.01194 0.10945 0.00000 0.00000
|
|
195 7PX 0.68209 0.00000 0.00000 -1.51413 0.92174
|
|
196 7PY 0.00000 -0.46218 -0.65642 0.00000 0.00000
|
|
197 7PZ 0.00000 -1.29220 0.10567 0.00000 0.00000
|
|
198 8PX -1.01598 0.00000 0.00000 -1.29598 1.77278
|
|
199 8PY 0.00000 0.69402 3.71249 0.00000 0.00000
|
|
200 8PZ 0.00000 -1.97504 -2.43685 0.00000 0.00000
|
|
201 9PX -0.48074 0.00000 0.00000 -0.07894 0.20386
|
|
202 9PY 0.00000 0.45165 1.56712 0.00000 0.00000
|
|
203 9PZ 0.00000 -0.08514 -0.85252 0.00000 0.00000
|
|
204 10D 0 0.00000 0.23173 0.09822 0.00000 0.00000
|
|
205 10D+1 -0.02783 0.00000 0.00000 0.11764 -0.09315
|
|
206 10D-1 0.00000 -0.40154 -0.39100 0.00000 0.00000
|
|
207 10D+2 0.00000 0.18900 -0.27969 0.00000 0.00000
|
|
208 10D-2 -0.26593 0.00000 0.00000 -0.21379 0.50722
|
|
209 11D 0 0.00000 -0.96202 -0.20707 0.00000 0.00000
|
|
210 11D+1 0.14980 0.00000 0.00000 -0.58858 0.32621
|
|
211 11D-1 0.00000 1.74554 1.16448 0.00000 0.00000
|
|
212 11D+2 0.00000 -0.51152 0.82731 0.00000 0.00000
|
|
213 11D-2 0.30302 0.00000 0.00000 1.55038 -1.78981
|
|
214 12D 0 0.00000 -0.07606 0.12874 0.00000 0.00000
|
|
215 12D+1 -0.02716 0.00000 0.00000 -0.31817 0.06823
|
|
216 12D-1 0.00000 0.47137 1.01814 0.00000 0.00000
|
|
217 12D+2 0.00000 0.04692 0.89151 0.00000 0.00000
|
|
218 12D-2 0.59889 0.00000 0.00000 0.26324 -0.52153
|
|
219 13F 0 0.00000 0.18603 0.13704 0.00000 0.00000
|
|
220 13F+1 0.01889 0.00000 0.00000 0.11186 -0.08653
|
|
221 13F-1 0.00000 0.47213 0.05772 0.00000 0.00000
|
|
222 13F+2 0.00000 0.36016 0.13445 0.00000 0.00000
|
|
223 13F-2 -0.08968 0.00000 0.00000 0.28103 -0.10714
|
|
224 13F+3 -0.14760 0.00000 0.00000 0.56010 -0.42321
|
|
225 13F-3 0.00000 0.10960 -0.16469 0.00000 0.00000
|
|
226 14F 0 0.00000 0.20211 0.21368 0.00000 0.00000
|
|
227 14F+1 0.07521 0.00000 0.00000 -0.06071 -0.18451
|
|
228 14F-1 0.00000 0.40849 0.18659 0.00000 0.00000
|
|
229 14F+2 0.00000 0.36735 0.50581 0.00000 0.00000
|
|
230 14F-2 -0.04976 0.00000 0.00000 0.28794 -0.16830
|
|
231 14F+3 0.37128 0.00000 0.00000 0.29980 -0.57696
|
|
232 14F-3 0.00000 0.20337 -0.39724 0.00000 0.00000
|
|
233 15G 0 0.00000 0.26887 0.13244 0.00000 0.00000
|
|
234 15G+1 -0.01347 0.00000 0.00000 0.08026 -0.07216
|
|
235 15G-1 0.00000 -0.07872 -0.15963 0.00000 0.00000
|
|
236 15G+2 0.00000 0.36701 0.05748 0.00000 0.00000
|
|
237 15G-2 -0.06437 0.00000 0.00000 -0.00048 0.14286
|
|
238 15G+3 -0.10905 0.00000 0.00000 0.27558 -0.09385
|
|
239 15G-3 0.00000 -0.24413 -0.21974 0.00000 0.00000
|
|
240 15G+4 0.00000 0.12042 -0.28424 0.00000 0.00000
|
|
241 15G-4 -0.05164 0.00000 0.00000 -0.33521 0.38269
|
|
242 4 H 1S 0.05576 -0.03219 0.00573 -0.00992 0.00000
|
|
243 2S -0.20125 0.11619 -0.38722 0.67069 0.00000
|
|
244 3S -1.91549 1.10591 3.30893 -5.73124 0.00000
|
|
245 4S -0.54879 0.31684 1.46899 -2.54437 0.00000
|
|
246 5S 0.04686 -0.02705 0.13636 -0.23618 0.00000
|
|
247 6PX 0.22868 -0.34699 0.37539 0.44287 0.39269
|
|
248 6PY -0.34699 -0.17199 0.87633 0.37539 0.68016
|
|
249 6PZ 0.87636 -0.50597 -0.05472 0.09478 0.00000
|
|
250 7PX -0.17611 0.49548 -0.37140 -0.87085 -0.46087
|
|
251 7PY 0.49548 0.39602 -1.29970 -0.37140 -0.79825
|
|
252 7PZ -1.11908 0.64610 -0.05284 0.09152 0.00000
|
|
253 8PX 0.26652 -0.74045 -2.16873 2.46037 -0.88639
|
|
254 8PY -0.74045 -0.58848 -0.04386 -2.16873 -1.53528
|
|
255 8PZ -1.71043 0.98752 1.21842 -2.11037 0.00000
|
|
256 9PX 0.21855 -0.40374 -0.71276 1.15561 -0.10193
|
|
257 9PY -0.40374 -0.24764 0.33258 -0.71276 -0.17655
|
|
258 9PZ -0.07373 0.04257 0.42626 -0.73831 0.00000
|
|
259 10D 0 0.20068 -0.11586 -0.04911 0.08506 0.00000
|
|
260 10D+1 -0.30811 0.16182 0.22025 -0.26384 0.04657
|
|
261 10D-1 0.16182 -0.12126 -0.00952 0.22025 0.08067
|
|
262 10D+2 -0.19699 -0.15220 -0.23026 0.02854 -0.43926
|
|
263 10D-2 0.07527 -0.19699 0.02854 -0.26321 -0.25361
|
|
264 11D 0 -0.83314 0.48101 0.10353 -0.17933 0.00000
|
|
265 11D+1 1.34660 -0.69097 -0.75910 0.72621 -0.16310
|
|
266 11D-1 -0.69097 0.54874 -0.15032 -0.75910 -0.28250
|
|
267 11D+2 0.35270 0.09938 1.36962 0.31310 1.55002
|
|
268 11D-2 -0.30788 0.35270 0.31310 1.00808 0.89491
|
|
269 12D 0 -0.06587 0.03803 -0.06437 0.11149 0.00000
|
|
270 12D+1 0.34674 -0.21587 -0.57864 0.68406 -0.03411
|
|
271 12D-1 -0.21587 0.09747 0.01590 -0.57864 -0.05909
|
|
272 12D+2 0.23901 0.46090 0.42031 -0.27205 0.45166
|
|
273 12D-2 0.18492 0.23901 -0.27205 0.73444 0.26076
|
|
274 13F 0 0.16111 -0.09302 -0.06852 0.11868 0.00000
|
|
275 13F+1 0.35882 -0.19626 0.02344 0.07126 0.04326
|
|
276 13F-1 -0.19626 0.13220 0.09833 0.02344 0.07493
|
|
277 13F+2 -0.19479 0.02278 0.24438 0.06347 0.09279
|
|
278 13F-2 0.24770 -0.19479 0.06347 0.17109 0.05357
|
|
279 13F+3 0.07380 0.12783 -0.48506 -0.28005 -0.42321
|
|
280 13F-3 0.09491 -0.05480 0.08234 -0.14262 0.00000
|
|
281 14F 0 0.17503 -0.10106 -0.10684 0.18505 0.00000
|
|
282 14F+1 0.32517 -0.14431 -0.10708 0.12476 0.09226
|
|
283 14F-1 -0.14431 0.15853 0.00111 -0.10708 0.15979
|
|
284 14F+2 -0.18062 0.05451 0.34241 -0.09434 0.14575
|
|
285 14F-2 0.26307 -0.18062 -0.09434 0.45134 0.08415
|
|
286 14F+3 -0.18564 -0.32154 -0.25963 -0.14990 -0.57696
|
|
287 14F-3 0.17612 -0.10168 0.19862 -0.34402 0.00000
|
|
288 15G 0 0.23285 -0.13444 -0.06622 0.11470 0.00000
|
|
289 15G+1 -0.06241 0.02825 0.10388 -0.09966 0.03608
|
|
290 15G-1 0.02825 -0.02979 0.02029 0.10388 0.06249
|
|
291 15G+2 -0.18679 0.04347 0.01401 -0.02509 -0.12372
|
|
292 15G-2 0.25916 -0.18679 -0.02509 0.04299 -0.07143
|
|
293 15G+3 0.05452 0.09444 -0.23866 -0.13779 -0.09385
|
|
294 15G-3 -0.21142 0.12207 0.10987 -0.19030 0.00000
|
|
295 15G+4 -0.02978 0.06884 0.18035 0.26823 0.33142
|
|
296 15G-4 -0.10323 0.02978 -0.26823 0.12938 -0.19134
|
|
297 5 H 1S -0.05576 -0.03219 0.00573 0.00992 0.00000
|
|
298 2S 0.20125 0.11619 -0.38722 -0.67069 0.00000
|
|
299 3S 1.91549 1.10591 3.30893 5.73124 0.00000
|
|
300 4S 0.54879 0.31684 1.46899 2.54437 0.00000
|
|
301 5S -0.04686 -0.02705 0.13636 0.23618 0.00000
|
|
302 6PX 0.22868 0.34699 -0.37539 0.44287 0.39269
|
|
303 6PY 0.34699 -0.17199 0.87633 -0.37539 -0.68016
|
|
304 6PZ -0.87636 -0.50597 -0.05472 -0.09478 0.00000
|
|
305 7PX -0.17611 -0.49548 0.37140 -0.87085 -0.46087
|
|
306 7PY -0.49548 0.39602 -1.29970 0.37140 0.79825
|
|
307 7PZ 1.11908 0.64610 -0.05284 -0.09152 0.00000
|
|
308 8PX 0.26652 0.74045 2.16873 2.46037 -0.88639
|
|
309 8PY 0.74045 -0.58848 -0.04386 2.16873 1.53528
|
|
310 8PZ 1.71043 0.98752 1.21842 2.11037 0.00000
|
|
311 9PX 0.21855 0.40374 0.71276 1.15561 -0.10193
|
|
312 9PY 0.40374 -0.24764 0.33258 0.71276 0.17655
|
|
313 9PZ 0.07373 0.04257 0.42626 0.73831 0.00000
|
|
314 10D 0 -0.20068 -0.11586 -0.04911 -0.08506 0.00000
|
|
315 10D+1 -0.30811 -0.16182 -0.22025 -0.26384 0.04657
|
|
316 10D-1 -0.16182 -0.12126 -0.00952 -0.22025 -0.08067
|
|
317 10D+2 0.19699 -0.15220 -0.23026 -0.02854 0.43926
|
|
318 10D-2 0.07527 0.19699 -0.02854 -0.26321 -0.25361
|
|
319 11D 0 0.83314 0.48101 0.10353 0.17933 0.00000
|
|
320 11D+1 1.34660 0.69097 0.75910 0.72621 -0.16310
|
|
321 11D-1 0.69097 0.54874 -0.15032 0.75910 0.28250
|
|
322 11D+2 -0.35270 0.09938 1.36962 -0.31310 -1.55002
|
|
323 11D-2 -0.30788 -0.35270 -0.31310 1.00808 0.89491
|
|
324 12D 0 0.06587 0.03803 -0.06437 -0.11149 0.00000
|
|
325 12D+1 0.34674 0.21587 0.57864 0.68406 -0.03411
|
|
326 12D-1 0.21587 0.09747 0.01590 0.57864 0.05909
|
|
327 12D+2 -0.23901 0.46090 0.42031 0.27205 -0.45166
|
|
328 12D-2 0.18492 -0.23901 0.27205 0.73444 0.26076
|
|
329 13F 0 -0.16111 -0.09302 -0.06852 -0.11868 0.00000
|
|
330 13F+1 0.35882 0.19626 -0.02344 0.07126 0.04326
|
|
331 13F-1 0.19626 0.13220 0.09833 -0.02344 -0.07493
|
|
332 13F+2 0.19479 0.02278 0.24438 -0.06347 -0.09279
|
|
333 13F-2 0.24770 0.19479 -0.06347 0.17109 0.05357
|
|
334 13F+3 0.07380 -0.12783 0.48506 -0.28005 -0.42321
|
|
335 13F-3 -0.09491 -0.05480 0.08234 0.14262 0.00000
|
|
336 14F 0 -0.17503 -0.10106 -0.10684 -0.18505 0.00000
|
|
337 14F+1 0.32517 0.14431 0.10708 0.12476 0.09226
|
|
338 14F-1 0.14431 0.15853 0.00111 0.10708 -0.15979
|
|
339 14F+2 0.18062 0.05451 0.34241 0.09434 -0.14575
|
|
340 14F-2 0.26307 0.18062 0.09434 0.45134 0.08415
|
|
341 14F+3 -0.18564 0.32154 0.25963 -0.14990 -0.57696
|
|
342 14F-3 -0.17612 -0.10168 0.19862 0.34402 0.00000
|
|
343 15G 0 -0.23285 -0.13444 -0.06622 -0.11470 0.00000
|
|
344 15G+1 -0.06241 -0.02825 -0.10388 -0.09966 0.03608
|
|
345 15G-1 -0.02825 -0.02979 0.02029 -0.10388 -0.06249
|
|
346 15G+2 0.18679 0.04347 0.01401 0.02509 0.12372
|
|
347 15G-2 0.25916 0.18679 0.02509 0.04299 -0.07143
|
|
348 15G+3 0.05452 -0.09444 0.23866 -0.13779 -0.09385
|
|
349 15G-3 0.21142 0.12207 0.10987 0.19030 0.00000
|
|
350 15G+4 0.02978 0.06884 0.18035 -0.26823 -0.33142
|
|
351 15G-4 -0.10323 -0.02978 0.26823 0.12938 -0.19134
|
|
341 342 343 344 345
|
|
(E)--V (E)--V (A1)--V (A1)--V (E)--V
|
|
Eigenvalues -- 18.90461 18.90461 19.06147 20.72543 20.86223
|
|
1 1 C 1S 0.00000 0.00000 -0.10745 -0.12404 0.00000
|
|
2 2S 0.00000 0.00000 -0.83464 0.20122 0.00000
|
|
3 3S 0.00000 0.00000 -8.29367 0.84799 0.00000
|
|
4 4S 0.00000 0.00000 24.11249 4.87815 0.00000
|
|
5 5S 0.00000 0.00000 24.76168 -0.50594 0.00000
|
|
6 6S 0.00000 0.00000 4.95311 1.66975 0.00000
|
|
7 7PX 1.35489 0.00000 0.00000 0.00000 -0.12123
|
|
8 7PY 0.00000 1.35489 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.70504 -0.06628 0.00000
|
|
10 8PX -5.82253 0.00000 0.00000 0.00000 -2.77944
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|
|
276 13F-1 -0.06471 0.08927 0.03716 -0.05354 0.06535
|
|
277 13F+2 0.17981 -0.01410 -0.16695 0.05597 -0.12096
|
|
278 13F-2 -0.22173 0.17981 0.28916 -0.09695 0.20656
|
|
279 13F+3 -0.10636 -0.18422 0.00000 0.00000 -0.04873
|
|
280 13F-3 0.33952 -0.19602 -0.32655 0.16583 -0.29923
|
|
281 14F 0 -0.47850 0.27626 0.49395 0.14580 -0.23275
|
|
282 14F+1 0.37963 -0.25986 -0.32652 -0.13718 0.18004
|
|
283 14F-1 -0.25986 0.07956 0.18852 0.07920 -0.11398
|
|
284 14F+2 0.39090 -0.00296 -0.36700 -0.11244 0.11554
|
|
285 14F-2 -0.45434 0.39090 0.63566 0.19476 -0.19157
|
|
286 14F+3 -0.06593 -0.11419 0.00000 0.00000 -0.01511
|
|
287 14F-3 0.81033 -0.46784 -0.69874 -0.21402 0.32631
|
|
288 15G 0 0.07805 -0.04506 -0.01769 -0.02086 0.00656
|
|
289 15G+1 0.29035 -0.15065 -0.25638 0.03403 -0.00167
|
|
290 15G-1 -0.15065 0.11639 0.14802 -0.01965 0.00482
|
|
291 15G+2 -0.06762 0.04230 0.00812 -0.00913 -0.02279
|
|
292 15G-2 0.12038 -0.06762 -0.01406 0.01581 0.00216
|
|
293 15G+3 -0.07919 -0.13716 0.00000 0.00000 0.00283
|
|
294 15G-3 0.33019 -0.19064 -0.36478 -0.02535 -0.06708
|
|
295 15G+4 -0.09797 0.22353 0.12177 -0.02475 0.05408
|
|
296 15G-4 -0.33665 0.09797 0.21092 -0.04287 0.03698
|
|
297 5 H 1S -0.22306 -0.12878 -0.22007 -0.84941 -1.09324
|
|
298 2S 3.53032 2.03823 3.72887 3.20614 4.16790
|
|
299 3S -11.74046 -6.77836 -13.35472 -0.55760 3.41393
|
|
300 4S -6.05820 -3.49770 -5.82377 -1.51827 1.96186
|
|
301 5S -0.04284 -0.02474 -0.29839 -0.03914 -0.16278
|
|
302 6PX 0.27098 -0.04750 0.00433 -0.92352 -0.99219
|
|
303 6PY -0.04750 0.32583 0.00250 -0.53320 -0.65418
|
|
304 6PZ 0.01173 0.00677 0.17137 -0.27915 -0.41570
|
|
305 7PX 0.84352 0.79119 1.21669 2.25206 2.69446
|
|
306 7PY 0.79119 -0.07007 0.70245 1.30023 1.71594
|
|
307 7PZ 0.42573 0.24580 0.19086 0.70065 1.07642
|
|
308 8PX -6.75147 -3.57233 -7.49316 -1.45804 -0.27000
|
|
309 8PY -3.57233 -2.62650 -4.32618 -0.84180 0.05198
|
|
310 8PZ -2.33250 -1.34667 -2.93440 -0.51186 0.26672
|
|
311 9PX -2.93691 -1.77233 -3.12279 -0.83967 0.05884
|
|
312 9PY -1.77233 -0.89040 -1.80294 -0.48479 -0.01229
|
|
313 9PZ -1.05533 -0.60929 -1.10140 -0.36463 0.30250
|
|
314 10D 0 -0.42116 -0.24316 -0.35775 -0.18273 -0.22547
|
|
315 10D+1 0.44299 0.20669 0.45712 0.15154 0.24954
|
|
316 10D-1 0.20669 0.20433 0.26392 0.08749 0.12289
|
|
317 10D+2 0.45341 0.16647 0.37526 0.15223 0.22193
|
|
318 10D-2 0.69003 0.45341 0.64997 0.26368 0.40209
|
|
319 11D 0 1.15173 0.66495 0.97070 0.00004 0.01370
|
|
320 11D+1 -1.24677 -0.54645 -1.48644 0.01921 0.19183
|
|
321 11D-1 -0.54645 -0.61578 -0.85819 0.01109 0.16463
|
|
322 11D+2 -1.40323 -0.18550 -1.11972 0.03342 0.00337
|
|
323 11D-2 -1.80582 -1.40323 -1.93941 0.05789 0.23803
|
|
324 12D 0 0.91676 0.52929 1.06197 0.44317 0.50098
|
|
325 12D+1 -1.05259 -0.46467 -1.21253 -0.54550 -0.36614
|
|
326 12D-1 -0.46467 -0.51603 -0.70005 -0.31494 -0.18963
|
|
327 12D+2 -0.94248 -0.51944 -0.98967 -0.42846 -0.45098
|
|
328 12D-2 -1.60773 -0.94248 -1.71415 -0.74211 -0.67556
|
|
329 13F 0 0.18373 0.10607 0.21234 -0.11463 -0.16135
|
|
330 13F+1 0.16400 0.06471 0.06436 -0.09273 -0.06329
|
|
331 13F-1 0.06471 0.08927 0.03716 -0.05354 -0.06535
|
|
332 13F+2 -0.17981 -0.01410 -0.16695 0.05597 0.12096
|
|
333 13F-2 -0.22173 -0.17981 -0.28916 0.09695 0.20656
|
|
334 13F+3 -0.10636 0.18422 0.00000 0.00000 -0.04873
|
|
335 13F-3 -0.33952 -0.19602 -0.32655 0.16583 0.29923
|
|
336 14F 0 0.47850 0.27626 0.49395 0.14580 0.23275
|
|
337 14F+1 0.37963 0.25986 0.32652 0.13718 0.18004
|
|
338 14F-1 0.25986 0.07956 0.18852 0.07920 0.11398
|
|
339 14F+2 -0.39090 -0.00296 -0.36700 -0.11244 -0.11554
|
|
340 14F-2 -0.45434 -0.39090 -0.63566 -0.19476 -0.19157
|
|
341 14F+3 -0.06593 0.11419 0.00000 0.00000 -0.01511
|
|
342 14F-3 -0.81033 -0.46784 -0.69874 -0.21402 -0.32631
|
|
343 15G 0 -0.07805 -0.04506 -0.01769 -0.02086 -0.00656
|
|
344 15G+1 0.29035 0.15065 0.25638 -0.03403 -0.00167
|
|
345 15G-1 0.15065 0.11639 0.14802 -0.01965 -0.00482
|
|
346 15G+2 0.06762 0.04230 0.00812 -0.00913 0.02279
|
|
347 15G-2 0.12038 0.06762 0.01406 -0.01581 0.00216
|
|
348 15G+3 -0.07919 0.13716 0.00000 0.00000 0.00283
|
|
349 15G-3 -0.33019 -0.19064 -0.36478 -0.02535 0.06708
|
|
350 15G+4 0.09797 0.22353 0.12177 -0.02475 -0.05408
|
|
351 15G-4 -0.33665 -0.09797 -0.21092 0.04287 0.03698
|
|
346 347 348 349 350
|
|
(E)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 20.86223 38.13110 38.13110 39.10901 42.15903
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.45967 -2.87599
|
|
2 2S 0.00000 0.00000 0.00000 -0.93517 -6.37434
|
|
3 3S 0.00000 0.00000 0.00000 -1.06457 -11.03961
|
|
4 4S 0.00000 0.00000 0.00000 -0.18380 12.05306
|
|
5 5S 0.00000 0.00000 0.00000 3.07227 29.86157
|
|
6 6S 0.00000 0.00000 0.00000 0.28088 5.01098
|
|
7 7PX 0.00000 0.00196 0.00000 0.00000 0.00000
|
|
8 7PY -0.12123 0.00000 0.00196 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.11478 0.04499
|
|
10 8PX 0.00000 -0.02098 0.00000 0.00000 0.00000
|
|
11 8PY -2.77944 0.00000 -0.02098 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.53403 0.88218
|
|
13 9PX 0.00000 0.55000 0.00000 0.00000 0.00000
|
|
14 9PY 7.64255 0.00000 0.55000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.71964 -9.78981
|
|
16 10PX 0.00000 -0.64503 0.00000 0.00000 0.00000
|
|
17 10PY 4.38475 0.00000 -0.64503 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.82504 -5.77342
|
|
19 11PX 0.00000 0.08041 0.00000 0.00000 0.00000
|
|
20 11PY -0.05532 0.00000 0.08041 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.03891 -0.28773
|
|
22 12D 0 0.00000 0.00000 0.00000 0.09527 0.18064
|
|
23 12D+1 0.00000 0.00726 0.00000 0.00000 0.00000
|
|
24 12D-1 0.43670 0.00000 0.00726 0.00000 0.00000
|
|
25 12D+2 0.57953 0.00000 0.00329 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00329 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.36938 -0.48147
|
|
28 13D+1 0.00000 -0.02194 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.38559 0.00000 -0.02194 0.00000 0.00000
|
|
30 13D+2 -0.43685 0.00000 -0.03417 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.03417 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.62125 -5.00082
|
|
33 14D+1 0.00000 -0.16309 0.00000 0.00000 0.00000
|
|
34 14D-1 -2.48095 0.00000 -0.16309 0.00000 0.00000
|
|
35 14D+2 -4.01707 0.00000 0.24158 0.00000 0.00000
|
|
36 14D-2 0.00000 0.24158 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.37962 -1.93206
|
|
38 15D+1 0.00000 -0.46179 0.00000 0.00000 0.00000
|
|
39 15D-1 -0.34286 0.00000 -0.46179 0.00000 0.00000
|
|
40 15D+2 -1.56581 0.00000 0.53435 0.00000 0.00000
|
|
41 15D-2 0.00000 0.53435 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 -0.13021 0.02054
|
|
43 16F+1 0.00000 -0.02061 0.00000 0.00000 0.00000
|
|
44 16F-1 0.07932 0.00000 -0.02061 0.00000 0.00000
|
|
45 16F+2 -0.08341 0.00000 0.00668 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00668 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 0.02496 0.06125
|
|
49 17F 0 0.00000 0.00000 0.00000 0.39441 1.52476
|
|
50 17F+1 0.00000 0.01308 0.00000 0.00000 0.00000
|
|
51 17F-1 -1.07312 0.00000 0.01308 0.00000 0.00000
|
|
52 17F+2 1.33372 0.00000 -0.04745 0.00000 0.00000
|
|
53 17F-2 0.00000 -0.04745 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 -0.24770 -2.56290
|
|
56 18F 0 0.00000 0.00000 0.00000 0.55206 0.53540
|
|
57 18F+1 0.00000 0.04085 0.00000 0.00000 0.00000
|
|
58 18F-1 -0.43444 0.00000 0.04085 0.00000 0.00000
|
|
59 18F+2 0.71363 0.00000 -0.03451 0.00000 0.00000
|
|
60 18F-2 0.00000 -0.03451 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 -0.08598 -1.64522
|
|
63 19G 0 0.00000 0.00000 0.00000 -0.01450 0.07378
|
|
64 19G+1 0.00000 -0.02408 0.00000 0.00000 0.00000
|
|
65 19G-1 0.43646 0.00000 -0.02408 0.00000 0.00000
|
|
66 19G+2 0.16759 0.00000 0.00201 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00201 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 0.01719 0.31385
|
|
70 19G+4 0.57138 0.00000 0.01624 0.00000 0.00000
|
|
71 19G-4 0.00000 -0.01624 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.31359 -0.41515
|
|
73 20G+1 0.00000 0.10923 0.00000 0.00000 0.00000
|
|
74 20G-1 0.94358 0.00000 0.10923 0.00000 0.00000
|
|
75 20G+2 0.33290 0.00000 -0.00175 0.00000 0.00000
|
|
76 20G-2 0.00000 -0.00175 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 0.04783 0.74594
|
|
79 20G+4 1.34954 0.00000 -0.00767 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00767 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.07261 -0.17643
|
|
82 21H+1 0.00000 0.01938 0.00000 0.00000 0.00000
|
|
83 21H-1 -0.01788 0.00000 0.01938 0.00000 0.00000
|
|
84 21H+2 -0.39122 0.00000 -0.00698 0.00000 0.00000
|
|
85 21H-2 0.00000 -0.00698 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.01733 -0.04323
|
|
88 21H+4 -0.67355 0.00000 -0.00964 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00964 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.01625 0.00000 0.00000 0.00000
|
|
91 21H-5 0.46318 0.00000 -0.01625 0.00000 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 -0.03176 0.01724
|
|
93 2S 0.00000 0.00000 0.00000 -0.12238 0.06709
|
|
94 3S 0.00000 0.00000 0.00000 -0.19156 0.09810
|
|
95 4S 0.00000 0.00000 0.00000 -0.20021 0.13411
|
|
96 5S 0.00000 0.00000 0.00000 1.10319 -1.24973
|
|
97 6S 0.00000 0.00000 0.00000 -2.41324 2.67312
|
|
98 7S 0.00000 0.00000 0.00000 0.02962 0.94258
|
|
99 8PX 0.00000 2.21748 0.00000 0.00000 0.00000
|
|
100 8PY 0.00278 0.00000 2.21748 0.00000 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00000 -2.20659 0.38893
|
|
102 9PX 0.00000 2.44682 0.00000 0.00000 0.00000
|
|
103 9PY 0.00056 0.00000 2.44682 0.00000 0.00000
|
|
104 9PZ 0.00000 0.00000 0.00000 -2.49985 0.47560
|
|
105 10PX 0.00000 1.10101 0.00000 0.00000 0.00000
|
|
106 10PY -0.01616 0.00000 1.10101 0.00000 0.00000
|
|
107 10PZ 0.00000 0.00000 0.00000 -1.56099 0.62184
|
|
108 11PX 0.00000 -1.15198 0.00000 0.00000 0.00000
|
|
109 11PY 0.13675 0.00000 -1.15198 0.00000 0.00000
|
|
110 11PZ 0.00000 0.00000 0.00000 1.94872 -0.93988
|
|
111 12PX 0.00000 0.86070 0.00000 0.00000 0.00000
|
|
112 12PY -0.46116 0.00000 0.86070 0.00000 0.00000
|
|
113 12PZ 0.00000 0.00000 0.00000 0.51831 -1.76817
|
|
114 13PX 0.00000 -0.11506 0.00000 0.00000 0.00000
|
|
115 13PY -0.03710 0.00000 -0.11506 0.00000 0.00000
|
|
116 13PZ 0.00000 0.00000 0.00000 0.03042 -0.13662
|
|
117 14D 0 0.00000 0.00000 0.00000 -0.21683 0.62415
|
|
118 14D+1 0.00000 -0.35208 0.00000 0.00000 0.00000
|
|
119 14D-1 0.38268 0.00000 -0.35208 0.00000 0.00000
|
|
120 14D+2 0.10618 0.00000 -0.06561 0.00000 0.00000
|
|
121 14D-2 0.00000 -0.06561 0.00000 0.00000 0.00000
|
|
122 15D 0 0.00000 0.00000 0.00000 -0.93476 0.80494
|
|
123 15D+1 0.00000 0.18268 0.00000 0.00000 0.00000
|
|
124 15D-1 0.03821 0.00000 0.18268 0.00000 0.00000
|
|
125 15D+2 -0.06289 0.00000 0.02355 0.00000 0.00000
|
|
126 15D-2 0.00000 0.02355 0.00000 0.00000 0.00000
|
|
127 16D 0 0.00000 0.00000 0.00000 0.41715 -0.24517
|
|
128 16D+1 0.00000 -0.08457 0.00000 0.00000 0.00000
|
|
129 16D-1 -0.03406 0.00000 -0.08457 0.00000 0.00000
|
|
130 16D+2 0.03196 0.00000 -0.00997 0.00000 0.00000
|
|
131 16D-2 0.00000 -0.00997 0.00000 0.00000 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 -0.12696 0.05407
|
|
133 17D+1 0.00000 0.02847 0.00000 0.00000 0.00000
|
|
134 17D-1 0.00941 0.00000 0.02847 0.00000 0.00000
|
|
135 17D+2 -0.01267 0.00000 0.00347 0.00000 0.00000
|
|
136 17D-2 0.00000 0.00347 0.00000 0.00000 0.00000
|
|
137 18F 0 0.00000 0.00000 0.00000 -0.00552 -0.10301
|
|
138 18F+1 0.00000 0.19594 0.00000 0.00000 0.00000
|
|
139 18F-1 -0.16558 0.00000 0.19594 0.00000 0.00000
|
|
140 18F+2 -0.05778 0.00000 0.05454 0.00000 0.00000
|
|
141 18F-2 0.00000 0.05454 0.00000 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.00225 -0.00128
|
|
144 19F 0 0.00000 0.00000 0.00000 0.52884 -0.43437
|
|
145 19F+1 0.00000 -0.14433 0.00000 0.00000 0.00000
|
|
146 19F-1 -0.09429 0.00000 -0.14433 0.00000 0.00000
|
|
147 19F+2 0.04430 0.00000 -0.02111 0.00000 0.00000
|
|
148 19F-2 0.00000 -0.02111 0.00000 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 -0.00260 0.02005
|
|
151 20F 0 0.00000 0.00000 0.00000 -0.13496 0.04255
|
|
152 20F+1 0.00000 0.04541 0.00000 0.00000 0.00000
|
|
153 20F-1 0.02384 0.00000 0.04541 0.00000 0.00000
|
|
154 20F+2 -0.01315 0.00000 0.00587 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00587 0.00000 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00141 -0.01005
|
|
158 21G 0 0.00000 0.00000 0.00000 -0.15136 0.10669
|
|
159 21G+1 0.00000 -0.01730 0.00000 0.00000 0.00000
|
|
160 21G-1 0.09457 0.00000 -0.01730 0.00000 0.00000
|
|
161 21G+2 -0.00635 0.00000 -0.01892 0.00000 0.00000
|
|
162 21G-2 0.00000 -0.01892 0.00000 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00130 -0.03071
|
|
165 21G+4 -0.00113 0.00000 -0.00209 0.00000 0.00000
|
|
166 21G-4 0.00000 0.00209 0.00000 0.00000 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 -0.05547 0.05443
|
|
168 22G+1 0.00000 0.02426 0.00000 0.00000 0.00000
|
|
169 22G-1 0.01205 0.00000 0.02426 0.00000 0.00000
|
|
170 22G+2 -0.00116 0.00000 0.00759 0.00000 0.00000
|
|
171 22G-2 0.00000 0.00759 0.00000 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 -0.00065 0.01175
|
|
174 22G+4 -0.00118 0.00000 0.00124 0.00000 0.00000
|
|
175 22G-4 0.00000 -0.00124 0.00000 0.00000 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 0.08546 0.00580
|
|
177 23H+1 0.00000 -0.01513 0.00000 0.00000 0.00000
|
|
178 23H-1 -0.03979 0.00000 -0.01513 0.00000 0.00000
|
|
179 23H+2 0.00225 0.00000 0.00210 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00210 0.00000 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 -0.00149 0.00527
|
|
183 23H+4 0.00757 0.00000 0.00037 0.00000 0.00000
|
|
184 23H-4 0.00000 -0.00037 0.00000 0.00000 0.00000
|
|
185 23H+5 0.00000 0.00040 0.00000 0.00000 0.00000
|
|
186 23H-5 0.00128 0.00000 -0.00040 0.00000 0.00000
|
|
187 3 H 1S 1.26236 0.00000 0.00367 0.02565 0.16804
|
|
188 2S -4.81268 0.00000 -0.01283 -0.04813 0.44005
|
|
189 3S -3.94207 0.00000 0.07459 -0.66521 -11.52655
|
|
190 4S -2.26536 0.00000 0.25148 -0.04367 -6.20781
|
|
191 5S 0.18796 0.00000 -0.09225 -0.03382 -0.22118
|
|
192 6PX 0.00000 -0.00590 0.00000 0.00000 0.00000
|
|
193 6PY -1.36987 0.00000 0.01142 -0.01864 -0.10735
|
|
194 6PZ 0.48001 0.00000 -0.00475 0.01347 0.03091
|
|
195 7PX 0.00000 0.02713 0.00000 0.00000 0.00000
|
|
196 7PY 3.68516 0.00000 -0.03938 0.06034 0.16604
|
|
197 7PZ -1.24294 0.00000 0.00921 -0.04416 -0.05186
|
|
198 8PX 0.00000 -0.15370 0.00000 0.00000 0.00000
|
|
199 8PY -0.23999 0.00000 0.13635 0.25498 5.75585
|
|
200 8PZ -0.30798 0.00000 0.01962 -0.09966 -1.58661
|
|
201 9PX 0.00000 -0.31375 0.00000 0.00000 0.00000
|
|
202 9PY 0.05174 0.00000 0.15221 0.07895 3.22523
|
|
203 9PZ -0.34930 0.00000 0.24763 -0.04182 -0.86620
|
|
204 10D 0 0.26035 0.00000 -0.01124 -0.00402 -0.04266
|
|
205 10D+1 0.00000 0.00507 0.00000 0.00000 0.00000
|
|
206 10D-1 0.32049 0.00000 -0.00191 -0.00134 -0.02943
|
|
207 10D+2 0.53022 0.00000 0.00436 0.00682 -0.08178
|
|
208 10D-2 0.00000 -0.00543 0.00000 0.00000 0.00000
|
|
209 11D 0 -0.01581 0.00000 0.03441 0.02988 0.49564
|
|
210 11D+1 0.00000 -0.01874 0.00000 0.00000 0.00000
|
|
211 11D-1 0.28688 0.00000 0.00529 0.06400 0.54357
|
|
212 11D+2 0.23998 0.00000 -0.01537 0.04968 1.01295
|
|
213 11D-2 0.00000 0.02781 0.00000 0.00000 0.00000
|
|
214 12D 0 -0.57848 0.00000 0.07392 -0.01170 0.62896
|
|
215 12D+1 0.00000 0.00287 0.00000 0.00000 0.00000
|
|
216 12D-1 -0.47562 0.00000 0.03401 0.04079 0.55680
|
|
217 12D+2 -0.93593 0.00000 0.08900 -0.01103 1.17914
|
|
218 12D-2 0.00000 0.16876 0.00000 0.00000 0.00000
|
|
219 13F 0 0.18631 0.00000 0.01039 0.00989 0.05485
|
|
220 13F+1 0.00000 -0.00014 0.00000 0.00000 0.00000
|
|
221 13F-1 -0.10102 0.00000 -0.00243 -0.00032 -0.03627
|
|
222 13F+2 0.27640 0.00000 -0.00684 0.00046 0.07143
|
|
223 13F-2 0.00000 0.00155 0.00000 0.00000 0.00000
|
|
224 13F+3 0.00000 -0.00191 0.00000 0.00000 0.00000
|
|
225 13F-3 -0.34552 0.00000 0.00102 -0.01255 -0.09040
|
|
226 14F 0 -0.26876 0.00000 0.00544 -0.00135 0.09890
|
|
227 14F+1 0.00000 0.01741 0.00000 0.00000 0.00000
|
|
228 14F-1 0.24585 0.00000 -0.01310 0.01846 -0.18510
|
|
229 14F+2 -0.25828 0.00000 0.03407 0.01961 0.15664
|
|
230 14F-2 0.00000 0.01252 0.00000 0.00000 0.00000
|
|
231 14F+3 0.00000 0.04996 0.00000 0.00000 0.00000
|
|
232 14F-3 0.37680 0.00000 0.00315 0.01581 -0.24649
|
|
233 15G 0 0.00758 0.00000 -0.00019 0.00611 -0.00688
|
|
234 15G+1 0.00000 0.00069 0.00000 0.00000 0.00000
|
|
235 15G-1 -0.00445 0.00000 -0.00629 0.00842 0.00883
|
|
236 15G+2 0.01532 0.00000 0.00307 0.01020 -0.00519
|
|
237 15G-2 0.00000 -0.00503 0.00000 0.00000 0.00000
|
|
238 15G+3 0.00000 0.00466 0.00000 0.00000 0.00000
|
|
239 15G-3 -0.07746 0.00000 -0.00315 0.00833 0.00043
|
|
240 15G+4 -0.06821 0.00000 0.00202 0.00652 0.01093
|
|
241 15G-4 0.00000 -0.00529 0.00000 0.00000 0.00000
|
|
242 4 H 1S -0.63118 0.00318 -0.00183 0.02565 0.16804
|
|
243 2S 2.40634 -0.01111 0.00642 -0.04813 0.44005
|
|
244 3S 1.97103 0.06460 -0.03730 -0.66521 -11.52655
|
|
245 4S 1.13268 0.21778 -0.12574 -0.04367 -6.20781
|
|
246 5S -0.09398 -0.07989 0.04613 -0.03382 -0.22118
|
|
247 6PX 0.65418 0.00709 -0.00750 -0.01614 -0.09297
|
|
248 6PY -0.23681 -0.00750 -0.00157 0.00932 0.05368
|
|
249 6PZ -0.24001 -0.00412 0.00238 0.01347 0.03091
|
|
250 7PX -1.71594 -0.02275 0.02880 0.05226 0.14379
|
|
251 7PY 0.71306 0.02880 0.01050 -0.03017 -0.08302
|
|
252 7PZ 0.62147 0.00797 -0.00460 -0.04416 -0.05186
|
|
253 8PX -0.05198 0.06383 -0.12560 0.22082 4.98471
|
|
254 8PY -0.33003 -0.12560 -0.08119 -0.12749 -2.87792
|
|
255 8PZ 0.15399 0.01699 -0.00981 -0.09966 -1.58661
|
|
256 9PX 0.01229 0.03572 -0.20176 0.06837 2.79313
|
|
257 9PY 0.07303 -0.20176 -0.19726 -0.03947 -1.61262
|
|
258 9PZ 0.17465 0.21445 -0.12381 -0.04182 -0.86620
|
|
259 10D 0 -0.13018 -0.00973 0.00562 -0.00402 -0.04266
|
|
260 10D+1 -0.12289 -0.00016 0.00302 -0.00116 -0.02549
|
|
261 10D-1 0.10764 0.00302 0.00333 0.00067 0.01472
|
|
262 10D+2 0.14582 -0.00424 -0.00298 -0.00341 0.04089
|
|
263 10D-2 -0.22193 0.00191 -0.00424 0.00590 -0.07082
|
|
264 11D 0 0.00791 0.02980 -0.01721 0.02988 0.49564
|
|
265 11D+1 -0.16463 -0.00072 -0.01040 0.05543 0.47075
|
|
266 11D-1 0.00173 -0.01040 -0.01273 -0.03200 -0.27179
|
|
267 11D+2 0.23414 0.01870 0.01702 -0.02484 -0.50648
|
|
268 11D-2 -0.00337 -0.00457 0.01870 0.04302 0.87724
|
|
269 12D 0 0.28924 0.06401 -0.03696 -0.01170 0.62896
|
|
270 12D+1 0.18963 0.02622 -0.01348 0.03533 0.48220
|
|
271 12D-1 -0.14717 -0.01348 0.01065 -0.02040 -0.27840
|
|
272 12D+2 -0.15481 0.03454 0.14882 0.00552 -0.58957
|
|
273 12D-2 0.45098 0.10894 0.03454 -0.00956 1.02116
|
|
274 13F 0 -0.09315 0.00900 -0.00519 0.00989 0.05485
|
|
275 13F+1 0.06535 -0.00186 0.00099 -0.00027 -0.03141
|
|
276 13F-1 0.01217 0.00099 -0.00071 0.00016 0.01814
|
|
277 13F+2 0.06689 0.00363 -0.00054 -0.00023 -0.03572
|
|
278 13F-2 -0.12096 -0.00474 0.00363 0.00039 0.06186
|
|
279 13F+3 -0.08440 0.00096 0.00166 0.00000 0.00000
|
|
280 13F-3 0.17276 0.00088 -0.00051 -0.01255 -0.09040
|
|
281 14F 0 0.13438 0.00471 -0.00272 -0.00135 0.09890
|
|
282 14F+1 -0.11398 -0.00547 0.01321 0.01599 -0.16030
|
|
283 14F-1 0.04843 0.01321 0.00979 -0.00923 0.09255
|
|
284 14F+2 -0.05816 -0.00933 0.01790 -0.00980 -0.07832
|
|
285 14F-2 0.11554 0.02868 -0.00933 0.01698 0.13565
|
|
286 14F+3 -0.02617 -0.02498 -0.04326 0.00000 0.00000
|
|
287 14F-3 -0.18840 0.00273 -0.00158 0.01581 -0.24649
|
|
288 15G 0 -0.00379 -0.00017 0.00010 0.00611 -0.00688
|
|
289 15G+1 0.00482 -0.00454 0.00302 0.00729 0.00765
|
|
290 15G-1 0.00390 0.00302 -0.00105 -0.00421 -0.00441
|
|
291 15G+2 -0.02416 -0.00351 -0.00300 -0.00510 0.00260
|
|
292 15G-2 -0.02279 0.00105 -0.00351 0.00883 -0.00450
|
|
293 15G+3 0.00491 -0.00233 -0.00404 0.00000 0.00000
|
|
294 15G-3 0.03873 -0.00272 0.00157 0.00833 0.00043
|
|
295 15G+4 0.02547 0.00142 0.00447 -0.00326 -0.00546
|
|
296 15G-4 -0.05408 -0.00283 -0.00142 -0.00565 -0.00946
|
|
297 5 H 1S -0.63118 -0.00318 -0.00183 0.02565 0.16804
|
|
298 2S 2.40634 0.01111 0.00642 -0.04813 0.44005
|
|
299 3S 1.97103 -0.06460 -0.03730 -0.66521 -11.52655
|
|
300 4S 1.13268 -0.21778 -0.12574 -0.04367 -6.20781
|
|
301 5S -0.09398 0.07989 0.04613 -0.03382 -0.22118
|
|
302 6PX -0.65418 0.00709 0.00750 0.01614 0.09297
|
|
303 6PY -0.23681 0.00750 -0.00157 0.00932 0.05368
|
|
304 6PZ -0.24001 0.00412 0.00238 0.01347 0.03091
|
|
305 7PX 1.71594 -0.02275 -0.02880 -0.05226 -0.14379
|
|
306 7PY 0.71306 -0.02880 0.01050 -0.03017 -0.08302
|
|
307 7PZ 0.62147 -0.00797 -0.00460 -0.04416 -0.05186
|
|
308 8PX 0.05198 0.06383 0.12560 -0.22082 -4.98471
|
|
309 8PY -0.33003 0.12560 -0.08119 -0.12749 -2.87792
|
|
310 8PZ 0.15399 -0.01699 -0.00981 -0.09966 -1.58661
|
|
311 9PX -0.01229 0.03572 0.20176 -0.06837 -2.79313
|
|
312 9PY 0.07303 0.20176 -0.19726 -0.03947 -1.61262
|
|
313 9PZ 0.17465 -0.21445 -0.12381 -0.04182 -0.86620
|
|
314 10D 0 -0.13018 0.00973 0.00562 -0.00402 -0.04266
|
|
315 10D+1 0.12289 -0.00016 -0.00302 0.00116 0.02549
|
|
316 10D-1 0.10764 -0.00302 0.00333 0.00067 0.01472
|
|
317 10D+2 0.14582 0.00424 -0.00298 -0.00341 0.04089
|
|
318 10D-2 0.22193 0.00191 0.00424 -0.00590 0.07082
|
|
319 11D 0 0.00791 -0.02980 -0.01721 0.02988 0.49564
|
|
320 11D+1 0.16463 -0.00072 0.01040 -0.05543 -0.47075
|
|
321 11D-1 0.00173 0.01040 -0.01273 -0.03200 -0.27179
|
|
322 11D+2 0.23414 -0.01870 0.01702 -0.02484 -0.50648
|
|
323 11D-2 0.00337 -0.00457 -0.01870 -0.04302 -0.87724
|
|
324 12D 0 0.28924 -0.06401 -0.03696 -0.01170 0.62896
|
|
325 12D+1 -0.18963 0.02622 0.01348 -0.03533 -0.48220
|
|
326 12D-1 -0.14717 0.01348 0.01065 -0.02040 -0.27840
|
|
327 12D+2 -0.15481 -0.03454 0.14882 0.00552 -0.58957
|
|
328 12D-2 -0.45098 0.10894 -0.03454 0.00956 -1.02116
|
|
329 13F 0 -0.09315 -0.00900 -0.00519 0.00989 0.05485
|
|
330 13F+1 -0.06535 -0.00186 -0.00099 0.00027 0.03141
|
|
331 13F-1 0.01217 -0.00099 -0.00071 0.00016 0.01814
|
|
332 13F+2 0.06689 -0.00363 -0.00054 -0.00023 -0.03572
|
|
333 13F-2 0.12096 -0.00474 -0.00363 -0.00039 -0.06186
|
|
334 13F+3 0.08440 0.00096 -0.00166 0.00000 0.00000
|
|
335 13F-3 0.17276 -0.00088 -0.00051 -0.01255 -0.09040
|
|
336 14F 0 0.13438 -0.00471 -0.00272 -0.00135 0.09890
|
|
337 14F+1 0.11398 -0.00547 -0.01321 -0.01599 0.16030
|
|
338 14F-1 0.04843 -0.01321 0.00979 -0.00923 0.09255
|
|
339 14F+2 -0.05816 0.00933 0.01790 -0.00980 -0.07832
|
|
340 14F-2 -0.11554 0.02868 0.00933 -0.01698 -0.13565
|
|
341 14F+3 0.02617 -0.02498 0.04326 0.00000 0.00000
|
|
342 14F-3 -0.18840 -0.00273 -0.00158 0.01581 -0.24649
|
|
343 15G 0 -0.00379 0.00017 0.00010 0.00611 -0.00688
|
|
344 15G+1 -0.00482 -0.00454 -0.00302 -0.00729 -0.00765
|
|
345 15G-1 0.00390 -0.00302 -0.00105 -0.00421 -0.00441
|
|
346 15G+2 -0.02416 0.00351 -0.00300 -0.00510 0.00260
|
|
347 15G-2 0.02279 0.00105 0.00351 -0.00883 0.00450
|
|
348 15G+3 -0.00491 -0.00233 0.00404 0.00000 0.00000
|
|
349 15G-3 0.03873 0.00272 0.00157 0.00833 0.00043
|
|
350 15G+4 0.02547 -0.00142 0.00447 -0.00326 -0.00546
|
|
351 15G-4 0.05408 -0.00283 0.00142 0.00565 0.00946
|
|
351
|
|
(A1)--V
|
|
Eigenvalues -- 81.52533
|
|
1 1 C 1S 0.03284
|
|
2 2S 0.09400
|
|
3 3S 0.01983
|
|
4 4S 4.50793
|
|
5 5S -13.21085
|
|
6 6S -1.45224
|
|
7 7PX 0.00000
|
|
8 7PY 0.00000
|
|
9 7PZ 0.00008
|
|
10 8PX 0.00000
|
|
11 8PY 0.00000
|
|
12 8PZ -0.05308
|
|
13 9PX 0.00000
|
|
14 9PY 0.00000
|
|
15 9PZ -0.04382
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000
|
|
18 10PZ -6.85174
|
|
19 11PX 0.00000
|
|
20 11PY 0.00000
|
|
21 11PZ -0.44026
|
|
22 12D 0 0.02842
|
|
23 12D+1 0.00000
|
|
24 12D-1 0.00000
|
|
25 12D+2 0.00000
|
|
26 12D-2 0.00000
|
|
27 13D 0 -0.08643
|
|
28 13D+1 0.00000
|
|
29 13D-1 0.00000
|
|
30 13D+2 0.00000
|
|
31 13D-2 0.00000
|
|
32 14D 0 -0.25104
|
|
33 14D+1 0.00000
|
|
34 14D-1 0.00000
|
|
35 14D+2 0.00000
|
|
36 14D-2 0.00000
|
|
37 15D 0 -1.74239
|
|
38 15D+1 0.00000
|
|
39 15D-1 0.00000
|
|
40 15D+2 0.00000
|
|
41 15D-2 0.00000
|
|
42 16F 0 0.02650
|
|
43 16F+1 0.00000
|
|
44 16F-1 0.00000
|
|
45 16F+2 0.00000
|
|
46 16F-2 0.00000
|
|
47 16F+3 0.00000
|
|
48 16F-3 -0.06619
|
|
49 17F 0 -0.42031
|
|
50 17F+1 0.00000
|
|
51 17F-1 0.00000
|
|
52 17F+2 0.00000
|
|
53 17F-2 0.00000
|
|
54 17F+3 0.00000
|
|
55 17F-3 0.41950
|
|
56 18F 0 -0.64190
|
|
57 18F+1 0.00000
|
|
58 18F-1 0.00000
|
|
59 18F+2 0.00000
|
|
60 18F-2 0.00000
|
|
61 18F+3 0.00000
|
|
62 18F-3 1.46685
|
|
63 19G 0 -0.07778
|
|
64 19G+1 0.00000
|
|
65 19G-1 0.00000
|
|
66 19G+2 0.00000
|
|
67 19G-2 0.00000
|
|
68 19G+3 0.00000
|
|
69 19G-3 -0.03155
|
|
70 19G+4 0.00000
|
|
71 19G-4 0.00000
|
|
72 20G 0 0.29440
|
|
73 20G+1 0.00000
|
|
74 20G-1 0.00000
|
|
75 20G+2 0.00000
|
|
76 20G-2 0.00000
|
|
77 20G+3 0.00000
|
|
78 20G-3 -0.23477
|
|
79 20G+4 0.00000
|
|
80 20G-4 0.00000
|
|
81 21H 0 0.06545
|
|
82 21H+1 0.00000
|
|
83 21H-1 0.00000
|
|
84 21H+2 0.00000
|
|
85 21H-2 0.00000
|
|
86 21H+3 0.00000
|
|
87 21H-3 0.04794
|
|
88 21H+4 0.00000
|
|
89 21H-4 0.00000
|
|
90 21H+5 0.00000
|
|
91 21H-5 0.00000
|
|
92 2 Cl 1S 2.17522
|
|
93 2S 7.17992
|
|
94 3S 15.46215
|
|
95 4S 15.00444
|
|
96 5S -13.46677
|
|
97 6S 9.14764
|
|
98 7S 5.58537
|
|
99 8PX 0.00000
|
|
100 8PY 0.00000
|
|
101 8PZ -0.08816
|
|
102 9PX 0.00000
|
|
103 9PY 0.00000
|
|
104 9PZ -0.15175
|
|
105 10PX 0.00000
|
|
106 10PY 0.00000
|
|
107 10PZ -0.60728
|
|
108 11PX 0.00000
|
|
109 11PY 0.00000
|
|
110 11PZ 2.70386
|
|
111 12PX 0.00000
|
|
112 12PY 0.00000
|
|
113 12PZ -9.08576
|
|
114 13PX 0.00000
|
|
115 13PY 0.00000
|
|
116 13PZ -0.90540
|
|
117 14D 0 4.29732
|
|
118 14D+1 0.00000
|
|
119 14D-1 0.00000
|
|
120 14D+2 0.00000
|
|
121 14D-2 0.00000
|
|
122 15D 0 -0.24862
|
|
123 15D+1 0.00000
|
|
124 15D-1 0.00000
|
|
125 15D+2 0.00000
|
|
126 15D-2 0.00000
|
|
127 16D 0 -0.12652
|
|
128 16D+1 0.00000
|
|
129 16D-1 0.00000
|
|
130 16D+2 0.00000
|
|
131 16D-2 0.00000
|
|
132 17D 0 0.06186
|
|
133 17D+1 0.00000
|
|
134 17D-1 0.00000
|
|
135 17D+2 0.00000
|
|
136 17D-2 0.00000
|
|
137 18F 0 -1.44867
|
|
138 18F+1 0.00000
|
|
139 18F-1 0.00000
|
|
140 18F+2 0.00000
|
|
141 18F-2 0.00000
|
|
142 18F+3 0.00000
|
|
143 18F-3 -0.06139
|
|
144 19F 0 -0.00487
|
|
145 19F+1 0.00000
|
|
146 19F-1 0.00000
|
|
147 19F+2 0.00000
|
|
148 19F-2 0.00000
|
|
149 19F+3 0.00000
|
|
150 19F-3 0.00251
|
|
151 20F 0 0.08654
|
|
152 20F+1 0.00000
|
|
153 20F-1 0.00000
|
|
154 20F+2 0.00000
|
|
155 20F-2 0.00000
|
|
156 20F+3 0.00000
|
|
157 20F-3 0.00377
|
|
158 21G 0 0.38997
|
|
159 21G+1 0.00000
|
|
160 21G-1 0.00000
|
|
161 21G+2 0.00000
|
|
162 21G-2 0.00000
|
|
163 21G+3 0.00000
|
|
164 21G-3 0.07061
|
|
165 21G+4 0.00000
|
|
166 21G-4 0.00000
|
|
167 22G 0 -0.11086
|
|
168 22G+1 0.00000
|
|
169 22G-1 0.00000
|
|
170 22G+2 0.00000
|
|
171 22G-2 0.00000
|
|
172 22G+3 0.00000
|
|
173 22G-3 -0.02368
|
|
174 22G+4 0.00000
|
|
175 22G-4 0.00000
|
|
176 23H 0 -0.03272
|
|
177 23H+1 0.00000
|
|
178 23H-1 0.00000
|
|
179 23H+2 0.00000
|
|
180 23H-2 0.00000
|
|
181 23H+3 0.00000
|
|
182 23H-3 -0.02096
|
|
183 23H+4 0.00000
|
|
184 23H-4 0.00000
|
|
185 23H+5 0.00000
|
|
186 23H-5 0.00000
|
|
187 3 H 1S -0.01887
|
|
188 2S 0.00109
|
|
189 3S 3.29594
|
|
190 4S -1.57548
|
|
191 5S 0.01464
|
|
192 6PX 0.00000
|
|
193 6PY 0.00312
|
|
194 6PZ 0.03291
|
|
195 7PX 0.00000
|
|
196 7PY -0.03813
|
|
197 7PZ -0.09893
|
|
198 8PX 0.00000
|
|
199 8PY -1.01781
|
|
200 8PZ 0.39383
|
|
201 9PX 0.00000
|
|
202 9PY 0.57586
|
|
203 9PZ 0.16194
|
|
204 10D 0 0.00621
|
|
205 10D+1 0.00000
|
|
206 10D-1 -0.00122
|
|
207 10D+2 0.00252
|
|
208 10D-2 0.00000
|
|
209 11D 0 -0.11063
|
|
210 11D+1 0.00000
|
|
211 11D-1 -0.02599
|
|
212 11D+2 -0.12904
|
|
213 11D-2 0.00000
|
|
214 12D 0 0.29639
|
|
215 12D+1 0.00000
|
|
216 12D-1 0.20227
|
|
217 12D+2 0.05339
|
|
218 12D-2 0.00000
|
|
219 13F 0 -0.03304
|
|
220 13F+1 0.00000
|
|
221 13F-1 0.01735
|
|
222 13F+2 -0.02351
|
|
223 13F-2 0.00000
|
|
224 13F+3 0.00000
|
|
225 13F-3 0.01646
|
|
226 14F 0 0.14117
|
|
227 14F+1 0.00000
|
|
228 14F-1 -0.02756
|
|
229 14F+2 0.08635
|
|
230 14F-2 0.00000
|
|
231 14F+3 0.00000
|
|
232 14F-3 -0.02812
|
|
233 15G 0 0.00373
|
|
234 15G+1 0.00000
|
|
235 15G-1 -0.01430
|
|
236 15G+2 0.00362
|
|
237 15G-2 0.00000
|
|
238 15G+3 0.00000
|
|
239 15G-3 0.00146
|
|
240 15G+4 -0.00930
|
|
241 15G-4 0.00000
|
|
242 4 H 1S -0.01887
|
|
243 2S 0.00109
|
|
244 3S 3.29594
|
|
245 4S -1.57548
|
|
246 5S 0.01464
|
|
247 6PX 0.00270
|
|
248 6PY -0.00156
|
|
249 6PZ 0.03291
|
|
250 7PX -0.03303
|
|
251 7PY 0.01907
|
|
252 7PZ -0.09893
|
|
253 8PX -0.88145
|
|
254 8PY 0.50890
|
|
255 8PZ 0.39383
|
|
256 9PX 0.49871
|
|
257 9PY -0.28793
|
|
258 9PZ 0.16194
|
|
259 10D 0 0.00621
|
|
260 10D+1 -0.00105
|
|
261 10D-1 0.00061
|
|
262 10D+2 -0.00126
|
|
263 10D-2 0.00218
|
|
264 11D 0 -0.11063
|
|
265 11D+1 -0.02250
|
|
266 11D-1 0.01299
|
|
267 11D+2 0.06452
|
|
268 11D-2 -0.11175
|
|
269 12D 0 0.29639
|
|
270 12D+1 0.17517
|
|
271 12D-1 -0.10113
|
|
272 12D+2 -0.02669
|
|
273 12D-2 0.04624
|
|
274 13F 0 -0.03304
|
|
275 13F+1 0.01502
|
|
276 13F-1 -0.00867
|
|
277 13F+2 0.01175
|
|
278 13F-2 -0.02036
|
|
279 13F+3 0.00000
|
|
280 13F-3 0.01646
|
|
281 14F 0 0.14117
|
|
282 14F+1 -0.02387
|
|
283 14F-1 0.01378
|
|
284 14F+2 -0.04318
|
|
285 14F-2 0.07478
|
|
286 14F+3 0.00000
|
|
287 14F-3 -0.02812
|
|
288 15G 0 0.00373
|
|
289 15G+1 -0.01238
|
|
290 15G-1 0.00715
|
|
291 15G+2 -0.00181
|
|
292 15G-2 0.00313
|
|
293 15G+3 0.00000
|
|
294 15G-3 0.00146
|
|
295 15G+4 0.00465
|
|
296 15G-4 0.00805
|
|
297 5 H 1S -0.01887
|
|
298 2S 0.00109
|
|
299 3S 3.29594
|
|
300 4S -1.57548
|
|
301 5S 0.01464
|
|
302 6PX -0.00270
|
|
303 6PY -0.00156
|
|
304 6PZ 0.03291
|
|
305 7PX 0.03303
|
|
306 7PY 0.01907
|
|
307 7PZ -0.09893
|
|
308 8PX 0.88145
|
|
309 8PY 0.50890
|
|
310 8PZ 0.39383
|
|
311 9PX -0.49871
|
|
312 9PY -0.28793
|
|
313 9PZ 0.16194
|
|
314 10D 0 0.00621
|
|
315 10D+1 0.00105
|
|
316 10D-1 0.00061
|
|
317 10D+2 -0.00126
|
|
318 10D-2 -0.00218
|
|
319 11D 0 -0.11063
|
|
320 11D+1 0.02250
|
|
321 11D-1 0.01299
|
|
322 11D+2 0.06452
|
|
323 11D-2 0.11175
|
|
324 12D 0 0.29639
|
|
325 12D+1 -0.17517
|
|
326 12D-1 -0.10113
|
|
327 12D+2 -0.02669
|
|
328 12D-2 -0.04624
|
|
329 13F 0 -0.03304
|
|
330 13F+1 -0.01502
|
|
331 13F-1 -0.00867
|
|
332 13F+2 0.01175
|
|
333 13F-2 0.02036
|
|
334 13F+3 0.00000
|
|
335 13F-3 0.01646
|
|
336 14F 0 0.14117
|
|
337 14F+1 0.02387
|
|
338 14F-1 0.01378
|
|
339 14F+2 -0.04318
|
|
340 14F-2 -0.07478
|
|
341 14F+3 0.00000
|
|
342 14F-3 -0.02812
|
|
343 15G 0 0.00373
|
|
344 15G+1 0.01238
|
|
345 15G-1 0.00715
|
|
346 15G+2 -0.00181
|
|
347 15G-2 -0.00313
|
|
348 15G+3 0.00000
|
|
349 15G-3 0.00146
|
|
350 15G+4 0.00465
|
|
351 15G-4 -0.00805
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.33032
|
|
2 2S -0.25489 0.20509
|
|
3 3S 0.04681 -0.03680 0.00669
|
|
4 4S -0.02446 0.04210 -0.00537 0.06603
|
|
5 5S -0.03370 0.05719 -0.00725 0.08844 0.12009
|
|
6 6S -0.00528 0.00918 -0.00111 0.01435 0.02023
|
|
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 0.00172 -0.00235 0.00019 -0.00252 -0.00616
|
|
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 0.00147 -0.00292 0.00012 -0.00427 -0.01041
|
|
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 0.00199 -0.00310 -0.00001 -0.00312 -0.01247
|
|
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 0.00171 -0.00272 0.00003 -0.00285 -0.01076
|
|
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 0.00063 -0.00103 0.00010 -0.00141 -0.00267
|
|
22 12D 0 0.00018 -0.00021 0.00003 -0.00019 -0.00034
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.00024 0.00000 -0.00060 -0.00114
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00017 -0.00027 -0.00004 -0.00016 -0.00160
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00047 -0.00072 0.00005 -0.00091 -0.00206
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 -0.00003 0.00007 -0.00001 0.00015 0.00019
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00003 -0.00009 0.00001 -0.00020 -0.00028
|
|
49 17F 0 -0.00021 0.00046 -0.00006 0.00084 0.00105
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00022 -0.00049 0.00005 -0.00089 -0.00130
|
|
56 18F 0 -0.00038 0.00070 -0.00009 0.00117 0.00153
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00041 -0.00071 0.00008 -0.00110 -0.00167
|
|
63 19G 0 0.00000 0.00001 0.00000 0.00003 0.00002
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00003 0.00000 0.00008 0.00012
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00003 0.00003 -0.00001 0.00016 0.00011
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 -0.00015 0.00024 -0.00003 0.00034 0.00056
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00001 -0.00002 0.00000 -0.00002 -0.00005
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00002 -0.00002 0.00000 -0.00001 -0.00003
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 Cl 1S -0.00007 0.00001 -0.00009 -0.00023 0.00075
|
|
93 2S 0.00009 -0.00001 0.00013 0.00016 -0.00064
|
|
94 3S -0.00003 -0.00044 -0.00032 -0.00149 0.00064
|
|
95 4S 0.00008 -0.00004 0.00013 0.00010 -0.00057
|
|
96 5S 0.00097 -0.00185 -0.00006 -0.00355 -0.00229
|
|
97 6S -0.00022 -0.00068 -0.00036 -0.00293 -0.00052
|
|
98 7S 0.00213 -0.00413 0.00050 -0.00773 -0.00621
|
|
99 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8PZ -0.00158 0.00258 -0.00049 0.00432 0.00450
|
|
102 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9PZ 0.00455 -0.00745 0.00139 -0.01250 -0.01265
|
|
105 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 10PZ 0.00236 -0.00390 0.00066 -0.00654 -0.00452
|
|
108 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 11PZ 0.00857 -0.01406 0.00239 -0.02332 -0.01827
|
|
111 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 12PZ 0.00782 -0.01230 0.00214 -0.01987 -0.01461
|
|
114 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 13PZ 0.00102 -0.00156 0.00036 -0.00281 -0.00012
|
|
117 14D 0 -0.00159 0.00240 -0.00037 0.00353 0.00369
|
|
118 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 15D 0 -0.00196 0.00316 -0.00048 0.00496 0.00512
|
|
123 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16D 0 -0.00051 0.00088 -0.00014 0.00145 0.00142
|
|
128 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 17D 0 -0.00032 0.00051 -0.00008 0.00080 0.00081
|
|
133 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 18F 0 0.00038 -0.00056 0.00009 -0.00079 -0.00091
|
|
138 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 -0.00002 0.00002 0.00000 0.00003 0.00004
|
|
144 19F 0 0.00046 -0.00071 0.00011 -0.00109 -0.00115
|
|
145 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00001 -0.00002 0.00000 -0.00003 -0.00004
|
|
151 20F 0 0.00011 -0.00020 0.00003 -0.00033 -0.00033
|
|
152 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 21G 0 -0.00016 0.00025 -0.00004 0.00035 0.00042
|
|
159 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00000 0.00001
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347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 327 328 329 330
|
|
326 12D-1 0.00000
|
|
327 12D+2 0.00000 0.00001
|
|
328 12D-2 0.00001 0.00001 0.00002
|
|
329 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
330 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 332 333 334 335
|
|
331 13F-1 0.00000
|
|
332 13F+2 0.00000 0.00000
|
|
333 13F-2 0.00000 0.00000 0.00000
|
|
334 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 337 338 339 340
|
|
336 14F 0 0.00000
|
|
337 14F+1 0.00000 0.00000
|
|
338 14F-1 0.00000 0.00000 0.00000
|
|
339 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 342 343 344 345
|
|
341 14F+3 0.00000
|
|
342 14F-3 0.00000 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 347 348 349 350
|
|
346 15G+2 0.00000
|
|
347 15G-2 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351
|
|
351 15G-4 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.33032
|
|
2 2S -0.25489 0.20509
|
|
3 3S 0.04681 -0.03680 0.00669
|
|
4 4S -0.02446 0.04210 -0.00537 0.06603
|
|
5 5S -0.03370 0.05719 -0.00725 0.08844 0.12009
|
|
6 6S -0.00528 0.00918 -0.00111 0.01435 0.02023
|
|
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 0.00172 -0.00235 0.00019 -0.00252 -0.00616
|
|
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 0.00147 -0.00292 0.00012 -0.00427 -0.01041
|
|
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 0.00199 -0.00310 -0.00001 -0.00312 -0.01247
|
|
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 0.00171 -0.00272 0.00003 -0.00285 -0.01076
|
|
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 0.00063 -0.00103 0.00010 -0.00141 -0.00267
|
|
22 12D 0 0.00018 -0.00021 0.00003 -0.00019 -0.00034
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.00024 0.00000 -0.00060 -0.00114
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00017 -0.00027 -0.00004 -0.00016 -0.00160
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00047 -0.00072 0.00005 -0.00091 -0.00206
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 -0.00003 0.00007 -0.00001 0.00015 0.00019
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00003 -0.00009 0.00001 -0.00020 -0.00028
|
|
49 17F 0 -0.00021 0.00046 -0.00006 0.00084 0.00105
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00022 -0.00049 0.00005 -0.00089 -0.00130
|
|
56 18F 0 -0.00038 0.00070 -0.00009 0.00117 0.00153
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00041 -0.00071 0.00008 -0.00110 -0.00167
|
|
63 19G 0 0.00000 0.00001 0.00000 0.00003 0.00002
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00003 0.00000 0.00008 0.00012
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00003 0.00003 -0.00001 0.00016 0.00011
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 -0.00015 0.00024 -0.00003 0.00034 0.00056
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00001 -0.00002 0.00000 -0.00002 -0.00005
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00002 -0.00002 0.00000 -0.00001 -0.00003
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 Cl 1S -0.00007 0.00001 -0.00009 -0.00023 0.00075
|
|
93 2S 0.00009 -0.00001 0.00013 0.00016 -0.00064
|
|
94 3S -0.00003 -0.00044 -0.00032 -0.00149 0.00064
|
|
95 4S 0.00008 -0.00004 0.00013 0.00010 -0.00057
|
|
96 5S 0.00097 -0.00185 -0.00006 -0.00355 -0.00229
|
|
97 6S -0.00022 -0.00068 -0.00036 -0.00293 -0.00052
|
|
98 7S 0.00213 -0.00413 0.00050 -0.00773 -0.00621
|
|
99 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8PZ -0.00158 0.00258 -0.00049 0.00432 0.00450
|
|
102 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9PZ 0.00455 -0.00745 0.00139 -0.01250 -0.01265
|
|
105 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 10PZ 0.00236 -0.00390 0.00066 -0.00654 -0.00452
|
|
108 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 11PZ 0.00857 -0.01406 0.00239 -0.02332 -0.01827
|
|
111 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 12PZ 0.00782 -0.01230 0.00214 -0.01987 -0.01461
|
|
114 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 13PZ 0.00102 -0.00156 0.00036 -0.00281 -0.00012
|
|
117 14D 0 -0.00159 0.00240 -0.00037 0.00353 0.00369
|
|
118 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 15D 0 -0.00196 0.00316 -0.00048 0.00496 0.00512
|
|
123 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16D 0 -0.00051 0.00088 -0.00014 0.00145 0.00142
|
|
128 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 17D 0 -0.00032 0.00051 -0.00008 0.00080 0.00081
|
|
133 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 18F 0 0.00038 -0.00056 0.00009 -0.00079 -0.00091
|
|
138 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 -0.00002 0.00002 0.00000 0.00003 0.00004
|
|
144 19F 0 0.00046 -0.00071 0.00011 -0.00109 -0.00115
|
|
145 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00001 -0.00002 0.00000 -0.00003 -0.00004
|
|
151 20F 0 0.00011 -0.00020 0.00003 -0.00033 -0.00033
|
|
152 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 21G 0 -0.00016 0.00025 -0.00004 0.00035 0.00042
|
|
159 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
165 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 22G 0 -0.00004 0.00007 -0.00001 0.00011 0.00011
|
|
168 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
174 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 23H 0 0.00002 -0.00004 0.00001 -0.00006 -0.00005
|
|
177 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 -0.00001 0.00000 -0.00001 -0.00001
|
|
183 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
187 3 H 1S -0.00214 0.00359 -0.00044 0.00546 0.00776
|
|
188 2S -0.00482 0.00812 -0.00099 0.01236 0.01759
|
|
189 3S -0.00973 0.01614 -0.00200 0.02431 0.03423
|
|
190 4S -0.00676 0.01111 -0.00138 0.01663 0.02320
|
|
191 5S -0.00020 0.00034 -0.00001 0.00041 0.00125
|
|
192 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
193 6PY 0.00009 -0.00017 0.00002 -0.00026 -0.00037
|
|
194 6PZ -0.00003 0.00005 -0.00001 0.00007 0.00009
|
|
195 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 7PY 0.00029 -0.00050 0.00006 -0.00079 -0.00112
|
|
197 7PZ -0.00008 0.00014 -0.00002 0.00023 0.00026
|
|
198 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
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336 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 337 338 339 340
|
|
336 14F 0 0.00000
|
|
337 14F+1 0.00000 0.00000
|
|
338 14F-1 0.00000 0.00000 0.00000
|
|
339 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 342 343 344 345
|
|
341 14F+3 0.00000
|
|
342 14F-3 0.00000 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 347 348 349 350
|
|
346 15G+2 0.00000
|
|
347 15G-2 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351
|
|
351 15G-4 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.66064
|
|
2 2S 0.42365 0.41017
|
|
3 3S 0.04620 0.06085 0.01339
|
|
4 4S -0.01332 -0.04492 -0.00908 0.13207
|
|
5 5S -0.00974 -0.03482 -0.00813 0.15213 0.24018
|
|
6 6S -0.00078 -0.00297 -0.00071 0.01649 0.03476
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 17F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 17F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 19G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 19G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 19G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 19G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 19G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 20G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 20G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 20G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 20G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 20G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 20G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 20G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 21H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 21H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 21H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 21H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 21H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 2S 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
94 3S 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
95 4S 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
96 5S 0.00000 0.00000 0.00000 -0.00017 -0.00047
|
|
97 6S 0.00000 0.00002 -0.00002 -0.00052 -0.00021
|
|
98 7S 0.00009 0.00038 0.00009 -0.00295 -0.00429
|
|
99 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8PZ 0.00000 0.00000 0.00000 -0.00001 -0.00009
|
|
102 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9PZ 0.00000 0.00000 0.00000 -0.00004 -0.00034
|
|
105 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 10PZ 0.00000 0.00000 0.00000 0.00023 0.00064
|
|
108 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 11PZ -0.00004 -0.00020 -0.00011 0.00400 0.00681
|
|
111 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 12PZ -0.00048 -0.00170 -0.00061 0.01105 0.01219
|
|
114 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 13PZ -0.00010 -0.00033 -0.00015 0.00218 0.00014
|
|
117 14D 0 -0.00017 -0.00056 -0.00017 0.00261 0.00292
|
|
118 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 15D 0 -0.00002 -0.00008 -0.00004 0.00113 0.00155
|
|
123 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 16D 0 0.00000 0.00000 0.00000 0.00005 0.00011
|
|
128 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 17D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
133 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 18F 0 -0.00005 -0.00015 -0.00004 0.00054 0.00045
|
|
138 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 19F 0 -0.00001 -0.00003 -0.00001 0.00027 0.00022
|
|
145 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 20F 0 0.00000 0.00000 0.00000 0.00002 0.00002
|
|
152 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 21G 0 -0.00001 -0.00003 -0.00001 0.00012 0.00006
|
|
159 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
160 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
166 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
167 22G 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
168 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
175 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
178 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
183 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
187 3 H 1S 0.00000 0.00000 0.00000 0.00056 0.00170
|
|
188 2S -0.00003 -0.00019 -0.00009 0.00375 0.00918
|
|
189 3S -0.00065 -0.00245 -0.00065 0.01534 0.03189
|
|
190 4S -0.00072 -0.00258 -0.00064 0.01390 0.02902
|
|
191 5S -0.00002 -0.00006 0.00000 0.00030 0.00149
|
|
192 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
193 6PY 0.00000 0.00000 0.00000 0.00003 0.00004
|
|
194 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 7PY 0.00000 -0.00002 -0.00001 0.00026 0.00032
|
|
197 7PZ 0.00000 0.00000 0.00000 0.00003 0.00002
|
|
198 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 8PY -0.00020 -0.00072 -0.00018 0.00321 0.00379
|
|
200 8PZ -0.00002 -0.00007 -0.00002 0.00031 0.00033
|
|
201 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 9PY -0.00022 -0.00074 -0.00018 0.00305 0.00405
|
|
203 9PZ -0.00002 -0.00007 -0.00002 0.00027 0.00026
|
|
204 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
205 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 10D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
208 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 11D 0 0.00000 -0.00001 0.00000 0.00002 0.00002
|
|
210 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 11D-1 0.00000 -0.00001 0.00000 0.00004 0.00003
|
|
212 11D+2 -0.00001 -0.00003 -0.00001 0.00011 0.00007
|
|
213 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 12D 0 -0.00002 -0.00006 -0.00001 0.00015 0.00011
|
|
215 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 12D-1 -0.00004 -0.00011 -0.00002 0.00025 0.00018
|
|
217 12D+2 -0.00007 -0.00022 -0.00005 0.00057 0.00041
|
|
218 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 14F 0 0.00000 -0.00001 0.00000 0.00001 0.00001
|
|
227 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 14F-1 0.00000 -0.00001 0.00000 0.00001 0.00000
|
|
229 14F+2 -0.00001 -0.00002 0.00000 0.00002 0.00001
|
|
230 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 14F-3 -0.00001 -0.00002 0.00000 0.00003 0.00001
|
|
233 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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319 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
320 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
322 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
323 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
324 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
325 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
327 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
329 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
330 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
316 317 318 319 320
|
|
316 10D-1 0.00000
|
|
317 10D+2 0.00000 0.00000
|
|
318 10D-2 0.00000 0.00000 0.00000
|
|
319 11D 0 0.00000 0.00000 0.00000 0.00000
|
|
320 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
322 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
323 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
324 12D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
325 12D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
326 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
327 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
328 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
329 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
330 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
321 322 323 324 325
|
|
321 11D-1 0.00000
|
|
322 11D+2 0.00000 0.00001
|
|
323 11D-2 0.00000 0.00000 0.00001
|
|
324 12D 0 0.00000 0.00000 0.00000 0.00002
|
|
325 12D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
326 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
327 12D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
328 12D-2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
329 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
330 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
326 327 328 329 330
|
|
326 12D-1 0.00001
|
|
327 12D+2 0.00000 0.00002
|
|
328 12D-2 0.00000 0.00000 0.00005
|
|
329 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
330 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
334 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
331 332 333 334 335
|
|
331 13F-1 0.00000
|
|
332 13F+2 0.00000 0.00000
|
|
333 13F-2 0.00000 0.00000 0.00000
|
|
334 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
335 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
337 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
338 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
336 337 338 339 340
|
|
336 14F 0 0.00000
|
|
337 14F+1 0.00000 0.00000
|
|
338 14F-1 0.00000 0.00000 0.00000
|
|
339 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
342 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
341 342 343 344 345
|
|
341 14F+3 0.00000
|
|
342 14F-3 0.00000 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
346 347 348 349 350
|
|
346 15G+2 0.00000
|
|
347 15G-2 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
351
|
|
351 15G-4 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.09976 0.54988 0.54988 0.00000
|
|
2 2S 0.78707 0.39353 0.39353 0.00000
|
|
3 3S 0.09572 0.04786 0.04786 0.00000
|
|
4 4S 0.37853 0.18926 0.18926 0.00000
|
|
5 5S 0.64273 0.32136 0.32136 0.00000
|
|
6 6S 0.09073 0.04537 0.04537 0.00000
|
|
7 7PX 0.06923 0.03462 0.03462 0.00000
|
|
8 7PY 0.06923 0.03462 0.03462 0.00000
|
|
9 7PZ 0.04318 0.02159 0.02159 0.00000
|
|
10 8PX 0.21310 0.10655 0.10655 0.00000
|
|
11 8PY 0.21310 0.10655 0.10655 0.00000
|
|
12 8PZ 0.13391 0.06695 0.06695 0.00000
|
|
13 9PX 0.42615 0.21308 0.21308 0.00000
|
|
14 9PY 0.42615 0.21308 0.21308 0.00000
|
|
15 9PZ 0.33430 0.16715 0.16715 0.00000
|
|
16 10PX 0.26994 0.13497 0.13497 0.00000
|
|
17 10PY 0.26994 0.13497 0.13497 0.00000
|
|
18 10PZ 0.24337 0.12169 0.12169 0.00000
|
|
19 11PX 0.03368 0.01684 0.01684 0.00000
|
|
20 11PY 0.03368 0.01684 0.01684 0.00000
|
|
21 11PZ 0.01386 0.00693 0.00693 0.00000
|
|
22 12D 0 0.00017 0.00009 0.00009 0.00000
|
|
23 12D+1 0.00009 0.00004 0.00004 0.00000
|
|
24 12D-1 0.00009 0.00004 0.00004 0.00000
|
|
25 12D+2 0.00015 0.00007 0.00007 0.00000
|
|
26 12D-2 0.00015 0.00007 0.00007 0.00000
|
|
27 13D 0 0.00242 0.00121 0.00121 0.00000
|
|
28 13D+1 0.00131 0.00065 0.00065 0.00000
|
|
29 13D-1 0.00131 0.00065 0.00065 0.00000
|
|
30 13D+2 0.00173 0.00087 0.00087 0.00000
|
|
31 13D-2 0.00173 0.00087 0.00087 0.00000
|
|
32 14D 0 0.02161 0.01080 0.01080 0.00000
|
|
33 14D+1 0.00715 0.00358 0.00358 0.00000
|
|
34 14D-1 0.00715 0.00358 0.00358 0.00000
|
|
35 14D+2 0.00868 0.00434 0.00434 0.00000
|
|
36 14D-2 0.00868 0.00434 0.00434 0.00000
|
|
37 15D 0 0.00859 0.00429 0.00429 0.00000
|
|
38 15D+1 0.01081 0.00541 0.00541 0.00000
|
|
39 15D-1 0.01081 0.00541 0.00541 0.00000
|
|
40 15D+2 0.00239 0.00120 0.00120 0.00000
|
|
41 15D-2 0.00239 0.00120 0.00120 0.00000
|
|
42 16F 0 0.00004 0.00002 0.00002 0.00000
|
|
43 16F+1 0.00001 0.00001 0.00001 0.00000
|
|
44 16F-1 0.00001 0.00001 0.00001 0.00000
|
|
45 16F+2 0.00002 0.00001 0.00001 0.00000
|
|
46 16F-2 0.00002 0.00001 0.00001 0.00000
|
|
47 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-3 0.00005 0.00003 0.00003 0.00000
|
|
49 17F 0 0.00088 0.00044 0.00044 0.00000
|
|
50 17F+1 0.00047 0.00024 0.00024 0.00000
|
|
51 17F-1 0.00047 0.00024 0.00024 0.00000
|
|
52 17F+2 0.00014 0.00007 0.00007 0.00000
|
|
53 17F-2 0.00014 0.00007 0.00007 0.00000
|
|
54 17F+3 0.00000 0.00000 0.00000 0.00000
|
|
55 17F-3 0.00085 0.00043 0.00043 0.00000
|
|
56 18F 0 0.00182 0.00091 0.00091 0.00000
|
|
57 18F+1 0.00200 0.00100 0.00100 0.00000
|
|
58 18F-1 0.00200 0.00100 0.00100 0.00000
|
|
59 18F+2 0.00007 0.00003 0.00003 0.00000
|
|
60 18F-2 0.00007 0.00003 0.00003 0.00000
|
|
61 18F+3 0.00000 0.00000 0.00000 0.00000
|
|
62 18F-3 0.00160 0.00080 0.00080 0.00000
|
|
63 19G 0 0.00001 0.00001 0.00001 0.00000
|
|
64 19G+1 0.00001 0.00001 0.00001 0.00000
|
|
65 19G-1 0.00001 0.00001 0.00001 0.00000
|
|
66 19G+2 0.00000 0.00000 0.00000 0.00000
|
|
67 19G-2 0.00000 0.00000 0.00000 0.00000
|
|
68 19G+3 0.00000 0.00000 0.00000 0.00000
|
|
69 19G-3 0.00002 0.00001 0.00001 0.00000
|
|
70 19G+4 0.00002 0.00001 0.00001 0.00000
|
|
71 19G-4 0.00002 0.00001 0.00001 0.00000
|
|
72 20G 0 0.00057 0.00029 0.00029 0.00000
|
|
73 20G+1 0.00058 0.00029 0.00029 0.00000
|
|
74 20G-1 0.00058 0.00029 0.00029 0.00000
|
|
75 20G+2 0.00002 0.00001 0.00001 0.00000
|
|
76 20G-2 0.00002 0.00001 0.00001 0.00000
|
|
77 20G+3 0.00000 0.00000 0.00000 0.00000
|
|
78 20G-3 0.00034 0.00017 0.00017 0.00000
|
|
79 20G+4 0.00027 0.00014 0.00014 0.00000
|
|
80 20G-4 0.00027 0.00014 0.00014 0.00000
|
|
81 21H 0 0.00003 0.00002 0.00002 0.00000
|
|
82 21H+1 0.00001 0.00001 0.00001 0.00000
|
|
83 21H-1 0.00001 0.00001 0.00001 0.00000
|
|
84 21H+2 0.00001 0.00000 0.00000 0.00000
|
|
85 21H-2 0.00001 0.00000 0.00000 0.00000
|
|
86 21H+3 0.00000 0.00000 0.00000 0.00000
|
|
87 21H-3 0.00000 0.00000 0.00000 0.00000
|
|
88 21H+4 0.00002 0.00001 0.00001 0.00000
|
|
89 21H-4 0.00002 0.00001 0.00001 0.00000
|
|
90 21H+5 0.00000 0.00000 0.00000 0.00000
|
|
91 21H-5 0.00000 0.00000 0.00000 0.00000
|
|
92 2 Cl 1S 1.99957 0.99978 0.99978 0.00000
|
|
93 2S 0.64716 0.32358 0.32358 0.00000
|
|
94 3S 1.10482 0.55241 0.55241 0.00000
|
|
95 4S 0.19888 0.09944 0.09944 0.00000
|
|
96 5S 0.58751 0.29376 0.29376 0.00000
|
|
97 6S 1.05229 0.52615 0.52615 0.00000
|
|
98 7S 0.34598 0.17299 0.17299 0.00000
|
|
99 8PX 0.52389 0.26195 0.26195 0.00000
|
|
100 8PY 0.52389 0.26195 0.26195 0.00000
|
|
101 8PZ 0.51873 0.25937 0.25937 0.00000
|
|
102 9PX 1.41770 0.70885 0.70885 0.00000
|
|
103 9PY 1.41770 0.70885 0.70885 0.00000
|
|
104 9PZ 1.41352 0.70676 0.70676 0.00000
|
|
105 10PX 0.23234 0.11617 0.11617 0.00000
|
|
106 10PY 0.23234 0.11617 0.11617 0.00000
|
|
107 10PZ 0.17830 0.08915 0.08915 0.00000
|
|
108 11PX 0.71668 0.35834 0.35834 0.00000
|
|
109 11PY 0.71668 0.35834 0.35834 0.00000
|
|
110 11PZ 0.51718 0.25859 0.25859 0.00000
|
|
111 12PX 0.82514 0.41257 0.41257 0.00000
|
|
112 12PY 0.82514 0.41257 0.41257 0.00000
|
|
113 12PZ 0.52799 0.26400 0.26400 0.00000
|
|
114 13PX 0.25591 0.12795 0.12795 0.00000
|
|
115 13PY 0.25591 0.12795 0.12795 0.00000
|
|
116 13PZ 0.08596 0.04298 0.04298 0.00000
|
|
117 14D 0 0.01500 0.00750 0.00750 0.00000
|
|
118 14D+1 0.00676 0.00338 0.00338 0.00000
|
|
119 14D-1 0.00676 0.00338 0.00338 0.00000
|
|
120 14D+2 0.00005 0.00003 0.00003 0.00000
|
|
121 14D-2 0.00005 0.00003 0.00003 0.00000
|
|
122 15D 0 0.01689 0.00845 0.00845 0.00000
|
|
123 15D+1 0.00328 0.00164 0.00164 0.00000
|
|
124 15D-1 0.00328 0.00164 0.00164 0.00000
|
|
125 15D+2 0.00002 0.00001 0.00001 0.00000
|
|
126 15D-2 0.00002 0.00001 0.00001 0.00000
|
|
127 16D 0 0.00256 0.00128 0.00128 0.00000
|
|
128 16D+1 0.00031 0.00016 0.00016 0.00000
|
|
129 16D-1 0.00031 0.00016 0.00016 0.00000
|
|
130 16D+2 0.00000 0.00000 0.00000 0.00000
|
|
131 16D-2 0.00000 0.00000 0.00000 0.00000
|
|
132 17D 0 0.00057 0.00028 0.00028 0.00000
|
|
133 17D+1 0.00008 0.00004 0.00004 0.00000
|
|
134 17D-1 0.00008 0.00004 0.00004 0.00000
|
|
135 17D+2 0.00000 0.00000 0.00000 0.00000
|
|
136 17D-2 0.00000 0.00000 0.00000 0.00000
|
|
137 18F 0 0.00164 0.00082 0.00082 0.00000
|
|
138 18F+1 0.00179 0.00090 0.00090 0.00000
|
|
139 18F-1 0.00179 0.00090 0.00090 0.00000
|
|
140 18F+2 0.00004 0.00002 0.00002 0.00000
|
|
141 18F-2 0.00004 0.00002 0.00002 0.00000
|
|
142 18F+3 0.00000 0.00000 0.00000 0.00000
|
|
143 18F-3 0.00000 0.00000 0.00000 0.00000
|
|
144 19F 0 0.00181 0.00091 0.00091 0.00000
|
|
145 19F+1 0.00065 0.00033 0.00033 0.00000
|
|
146 19F-1 0.00065 0.00033 0.00033 0.00000
|
|
147 19F+2 0.00001 0.00000 0.00000 0.00000
|
|
148 19F-2 0.00001 0.00000 0.00000 0.00000
|
|
149 19F+3 0.00000 0.00000 0.00000 0.00000
|
|
150 19F-3 0.00000 0.00000 0.00000 0.00000
|
|
151 20F 0 0.00023 0.00012 0.00012 0.00000
|
|
152 20F+1 0.00005 0.00003 0.00003 0.00000
|
|
153 20F-1 0.00005 0.00003 0.00003 0.00000
|
|
154 20F+2 0.00000 0.00000 0.00000 0.00000
|
|
155 20F-2 0.00000 0.00000 0.00000 0.00000
|
|
156 20F+3 0.00000 0.00000 0.00000 0.00000
|
|
157 20F-3 0.00000 0.00000 0.00000 0.00000
|
|
158 21G 0 0.00033 0.00016 0.00016 0.00000
|
|
159 21G+1 0.00040 0.00020 0.00020 0.00000
|
|
160 21G-1 0.00040 0.00020 0.00020 0.00000
|
|
161 21G+2 0.00001 0.00001 0.00001 0.00000
|
|
162 21G-2 0.00001 0.00001 0.00001 0.00000
|
|
163 21G+3 0.00000 0.00000 0.00000 0.00000
|
|
164 21G-3 0.00000 0.00000 0.00000 0.00000
|
|
165 21G+4 0.00000 0.00000 0.00000 0.00000
|
|
166 21G-4 0.00000 0.00000 0.00000 0.00000
|
|
167 22G 0 0.00004 0.00002 0.00002 0.00000
|
|
168 22G+1 0.00002 0.00001 0.00001 0.00000
|
|
169 22G-1 0.00002 0.00001 0.00001 0.00000
|
|
170 22G+2 0.00000 0.00000 0.00000 0.00000
|
|
171 22G-2 0.00000 0.00000 0.00000 0.00000
|
|
172 22G+3 0.00000 0.00000 0.00000 0.00000
|
|
173 22G-3 0.00000 0.00000 0.00000 0.00000
|
|
174 22G+4 0.00000 0.00000 0.00000 0.00000
|
|
175 22G-4 0.00000 0.00000 0.00000 0.00000
|
|
176 23H 0 0.00003 0.00002 0.00002 0.00000
|
|
177 23H+1 0.00002 0.00001 0.00001 0.00000
|
|
178 23H-1 0.00002 0.00001 0.00001 0.00000
|
|
179 23H+2 0.00000 0.00000 0.00000 0.00000
|
|
180 23H-2 0.00000 0.00000 0.00000 0.00000
|
|
181 23H+3 0.00000 0.00000 0.00000 0.00000
|
|
182 23H-3 0.00000 0.00000 0.00000 0.00000
|
|
183 23H+4 0.00000 0.00000 0.00000 0.00000
|
|
184 23H-4 0.00000 0.00000 0.00000 0.00000
|
|
185 23H+5 0.00000 0.00000 0.00000 0.00000
|
|
186 23H-5 0.00000 0.00000 0.00000 0.00000
|
|
187 3 H 1S 0.03651 0.01826 0.01826 0.00000
|
|
188 2S 0.15054 0.07527 0.07527 0.00000
|
|
189 3S 0.38810 0.19405 0.19405 0.00000
|
|
190 4S 0.29662 0.14831 0.14831 0.00000
|
|
191 5S 0.02350 0.01175 0.01175 0.00000
|
|
192 6PX 0.00003 0.00002 0.00002 0.00000
|
|
193 6PY 0.00023 0.00011 0.00011 0.00000
|
|
194 6PZ 0.00005 0.00002 0.00002 0.00000
|
|
195 7PX 0.00035 0.00018 0.00018 0.00000
|
|
196 7PY 0.00190 0.00095 0.00095 0.00000
|
|
197 7PZ 0.00048 0.00024 0.00024 0.00000
|
|
198 8PX 0.00300 0.00150 0.00150 0.00000
|
|
199 8PY 0.01388 0.00694 0.00694 0.00000
|
|
200 8PZ 0.00328 0.00164 0.00164 0.00000
|
|
201 9PX 0.00592 0.00296 0.00296 0.00000
|
|
202 9PY 0.00505 0.00252 0.00252 0.00000
|
|
203 9PZ 0.00478 0.00239 0.00239 0.00000
|
|
204 10D 0 0.00001 0.00000 0.00000 0.00000
|
|
205 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
206 10D-1 0.00002 0.00001 0.00001 0.00000
|
|
207 10D+2 0.00002 0.00001 0.00001 0.00000
|
|
208 10D-2 0.00002 0.00001 0.00001 0.00000
|
|
209 11D 0 0.00013 0.00007 0.00007 0.00000
|
|
210 11D+1 0.00001 0.00000 0.00000 0.00000
|
|
211 11D-1 0.00028 0.00014 0.00014 0.00000
|
|
212 11D+2 0.00047 0.00024 0.00024 0.00000
|
|
213 11D-2 0.00024 0.00012 0.00012 0.00000
|
|
214 12D 0 0.00021 0.00010 0.00010 0.00000
|
|
215 12D+1 0.00005 0.00002 0.00002 0.00000
|
|
216 12D-1 0.00057 0.00028 0.00028 0.00000
|
|
217 12D+2 0.00058 0.00029 0.00029 0.00000
|
|
218 12D-2 0.00112 0.00056 0.00056 0.00000
|
|
219 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
220 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
221 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
222 13F+2 0.00001 0.00000 0.00000 0.00000
|
|
223 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
224 13F+3 0.00001 0.00000 0.00000 0.00000
|
|
225 13F-3 0.00001 0.00000 0.00000 0.00000
|
|
226 14F 0 0.00003 0.00001 0.00001 0.00000
|
|
227 14F+1 0.00001 0.00001 0.00001 0.00000
|
|
228 14F-1 -0.00004 -0.00002 -0.00002 0.00000
|
|
229 14F+2 0.00001 0.00001 0.00001 0.00000
|
|
230 14F-2 -0.00001 0.00000 0.00000 0.00000
|
|
231 14F+3 0.00009 0.00004 0.00004 0.00000
|
|
232 14F-3 0.00004 0.00002 0.00002 0.00000
|
|
233 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
234 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
235 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
236 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
237 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
238 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
239 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
240 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
241 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
242 4 H 1S 0.03651 0.01826 0.01826 0.00000
|
|
243 2S 0.15054 0.07527 0.07527 0.00000
|
|
244 3S 0.38810 0.19405 0.19405 0.00000
|
|
245 4S 0.29662 0.14831 0.14831 0.00000
|
|
246 5S 0.02350 0.01175 0.01175 0.00000
|
|
247 6PX 0.00018 0.00009 0.00009 0.00000
|
|
248 6PY 0.00008 0.00004 0.00004 0.00000
|
|
249 6PZ 0.00005 0.00002 0.00002 0.00000
|
|
250 7PX 0.00151 0.00076 0.00076 0.00000
|
|
251 7PY 0.00074 0.00037 0.00037 0.00000
|
|
252 7PZ 0.00048 0.00024 0.00024 0.00000
|
|
253 8PX 0.01116 0.00558 0.00558 0.00000
|
|
254 8PY 0.00572 0.00286 0.00286 0.00000
|
|
255 8PZ 0.00328 0.00164 0.00164 0.00000
|
|
256 9PX 0.00527 0.00263 0.00263 0.00000
|
|
257 9PY 0.00570 0.00285 0.00285 0.00000
|
|
258 9PZ 0.00478 0.00239 0.00239 0.00000
|
|
259 10D 0 0.00001 0.00000 0.00000 0.00000
|
|
260 10D+1 0.00002 0.00001 0.00001 0.00000
|
|
261 10D-1 0.00001 0.00000 0.00000 0.00000
|
|
262 10D+2 0.00002 0.00001 0.00001 0.00000
|
|
263 10D-2 0.00002 0.00001 0.00001 0.00000
|
|
264 11D 0 0.00013 0.00007 0.00007 0.00000
|
|
265 11D+1 0.00021 0.00011 0.00011 0.00000
|
|
266 11D-1 0.00007 0.00004 0.00004 0.00000
|
|
267 11D+2 0.00030 0.00015 0.00015 0.00000
|
|
268 11D-2 0.00041 0.00021 0.00021 0.00000
|
|
269 12D 0 0.00021 0.00010 0.00010 0.00000
|
|
270 12D+1 0.00044 0.00022 0.00022 0.00000
|
|
271 12D-1 0.00018 0.00009 0.00009 0.00000
|
|
272 12D+2 0.00099 0.00049 0.00049 0.00000
|
|
273 12D-2 0.00072 0.00036 0.00036 0.00000
|
|
274 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
275 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
276 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
277 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
278 13F-2 0.00001 0.00000 0.00000 0.00000
|
|
279 13F+3 0.00001 0.00000 0.00000 0.00000
|
|
280 13F-3 0.00001 0.00000 0.00000 0.00000
|
|
281 14F 0 0.00003 0.00001 0.00001 0.00000
|
|
282 14F+1 -0.00002 -0.00001 -0.00001 0.00000
|
|
283 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
284 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
285 14F-2 0.00001 0.00000 0.00000 0.00000
|
|
286 14F+3 0.00009 0.00004 0.00004 0.00000
|
|
287 14F-3 0.00004 0.00002 0.00002 0.00000
|
|
288 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
289 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
290 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
291 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
292 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
293 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
294 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
295 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
296 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
297 5 H 1S 0.03651 0.01826 0.01826 0.00000
|
|
298 2S 0.15054 0.07527 0.07527 0.00000
|
|
299 3S 0.38810 0.19405 0.19405 0.00000
|
|
300 4S 0.29662 0.14831 0.14831 0.00000
|
|
301 5S 0.02350 0.01175 0.01175 0.00000
|
|
302 6PX 0.00018 0.00009 0.00009 0.00000
|
|
303 6PY 0.00008 0.00004 0.00004 0.00000
|
|
304 6PZ 0.00005 0.00002 0.00002 0.00000
|
|
305 7PX 0.00151 0.00076 0.00076 0.00000
|
|
306 7PY 0.00074 0.00037 0.00037 0.00000
|
|
307 7PZ 0.00048 0.00024 0.00024 0.00000
|
|
308 8PX 0.01116 0.00558 0.00558 0.00000
|
|
309 8PY 0.00572 0.00286 0.00286 0.00000
|
|
310 8PZ 0.00328 0.00164 0.00164 0.00000
|
|
311 9PX 0.00527 0.00263 0.00263 0.00000
|
|
312 9PY 0.00570 0.00285 0.00285 0.00000
|
|
313 9PZ 0.00478 0.00239 0.00239 0.00000
|
|
314 10D 0 0.00001 0.00000 0.00000 0.00000
|
|
315 10D+1 0.00002 0.00001 0.00001 0.00000
|
|
316 10D-1 0.00001 0.00000 0.00000 0.00000
|
|
317 10D+2 0.00002 0.00001 0.00001 0.00000
|
|
318 10D-2 0.00002 0.00001 0.00001 0.00000
|
|
319 11D 0 0.00013 0.00007 0.00007 0.00000
|
|
320 11D+1 0.00021 0.00011 0.00011 0.00000
|
|
321 11D-1 0.00007 0.00004 0.00004 0.00000
|
|
322 11D+2 0.00030 0.00015 0.00015 0.00000
|
|
323 11D-2 0.00041 0.00021 0.00021 0.00000
|
|
324 12D 0 0.00021 0.00010 0.00010 0.00000
|
|
325 12D+1 0.00044 0.00022 0.00022 0.00000
|
|
326 12D-1 0.00018 0.00009 0.00009 0.00000
|
|
327 12D+2 0.00099 0.00049 0.00049 0.00000
|
|
328 12D-2 0.00072 0.00036 0.00036 0.00000
|
|
329 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
330 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
331 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
332 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
333 13F-2 0.00001 0.00000 0.00000 0.00000
|
|
334 13F+3 0.00001 0.00000 0.00000 0.00000
|
|
335 13F-3 0.00001 0.00000 0.00000 0.00000
|
|
336 14F 0 0.00003 0.00001 0.00001 0.00000
|
|
337 14F+1 -0.00002 -0.00001 -0.00001 0.00000
|
|
338 14F-1 0.00000 0.00000 0.00000 0.00000
|
|
339 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
340 14F-2 0.00001 0.00000 0.00000 0.00000
|
|
341 14F+3 0.00009 0.00004 0.00004 0.00000
|
|
342 14F-3 0.00004 0.00002 0.00002 0.00000
|
|
343 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
344 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
345 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
346 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
347 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
348 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
349 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
350 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
351 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5
|
|
1 C 4.433815 0.277777 0.428912 0.428912 0.428912
|
|
2 Cl 0.277777 17.024804 -0.038422 -0.038422 -0.038422
|
|
3 H 0.428912 -0.038422 0.628621 -0.040496 -0.040496
|
|
4 H 0.428912 -0.038422 -0.040496 0.628621 -0.040496
|
|
5 H 0.428912 -0.038422 -0.040496 -0.040496 0.628621
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.001671 0.000000
|
|
2 Cl -0.187314 0.000000
|
|
3 H 0.061881 0.000000
|
|
4 H 0.061881 0.000000
|
|
5 H 0.061881 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 0.187314 0.000000
|
|
2 Cl -0.187314 0.000000
|
|
Electronic spatial extent (au): <R**2>= 132.4205
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -2.1679 Tot= 2.1679
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -19.9859 YY= -19.9859 ZZ= -18.1945
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.5972 YY= -0.5972 ZZ= 1.1943
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.8320 ZZZ= 1.5243 XYY= 0.0000
|
|
XXY= -0.8320 XXZ= -1.1637 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.1637 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -28.5288 YYYY= -28.5288 ZZZZ= -117.8818 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2619 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -9.5096 XXZZ= -24.4581 YYZZ= -24.4581
|
|
XXYZ= 1.2619 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 5.099276396429D+01 E-N=-1.288577996807D+03 KE= 4.990719698444D+02
|
|
Symmetry A' KE= 4.512636529326D+02
|
|
Symmetry A" KE= 4.780831691178D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -104.824243 137.134931
|
|
2 (A1)--O -11.291950 16.026971
|
|
3 (A1)--O -10.549081 21.789346
|
|
4 (A1)--O -8.016083 20.612593
|
|
5 (E)--O -8.014568 20.664415
|
|
6 (E)--O -8.014568 20.664415
|
|
7 (A1)--O -1.122759 2.402339
|
|
8 (A1)--O -0.915348 1.845963
|
|
9 (E)--O -0.616727 1.066598
|
|
10 (E)--O -0.616727 1.066598
|
|
11 (A1)--O -0.542208 1.915525
|
|
12 (E)--O -0.435809 2.173145
|
|
13 (E)--O -0.435809 2.173145
|
|
14 (A1)--V 0.088308 0.345918
|
|
15 (E)--V 0.134546 0.242667
|
|
16 (E)--V 0.134546 0.242667
|
|
17 (A1)--V 0.136581 0.607512
|
|
18 (E)--V 0.213228 0.321117
|
|
19 (E)--V 0.213228 0.321117
|
|
20 (A1)--V 0.226824 0.724958
|
|
21 (A1)--V 0.289062 1.345847
|
|
22 (E)--V 0.312222 0.700826
|
|
23 (E)--V 0.312222 0.700826
|
|
24 (A1)--V 0.392065 0.888839
|
|
25 (E)--V 0.411673 0.989323
|
|
26 (E)--V 0.411673 0.989323
|
|
27 (A1)--V 0.425580 1.051914
|
|
28 (E)--V 0.448681 0.804052
|
|
29 (E)--V 0.448681 0.804052
|
|
30 (E)--V 0.504562 0.904085
|
|
31 (E)--V 0.504562 0.904085
|
|
32 (A1)--V 0.549271 0.979340
|
|
33 (E)--V 0.602532 0.888406
|
|
34 (E)--V 0.602532 0.888406
|
|
35 (A2)--V 0.639285 0.705363
|
|
36 (A1)--V 0.656328 0.991433
|
|
37 (E)--V 0.705746 1.052733
|
|
38 (E)--V 0.705746 1.052733
|
|
39 (A1)--V 0.739364 0.989036
|
|
40 (E)--V 0.789926 1.131212
|
|
41 (E)--V 0.789926 1.131212
|
|
42 (A1)--V 0.855154 2.185156
|
|
43 (E)--V 0.901131 1.158429
|
|
44 (E)--V 0.901131 1.158429
|
|
45 (A1)--V 0.922320 1.330758
|
|
46 (E)--V 0.989923 1.339853
|
|
47 (E)--V 0.989923 1.339853
|
|
48 (A1)--V 1.047529 1.719067
|
|
49 (E)--V 1.049395 1.841840
|
|
50 (E)--V 1.049395 1.841840
|
|
51 (A1)--V 1.143835 1.848881
|
|
52 (E)--V 1.168308 1.478063
|
|
53 (E)--V 1.168308 1.478063
|
|
54 (A2)--V 1.173620 1.283837
|
|
55 (A1)--V 1.228704 1.388123
|
|
56 (E)--V 1.291407 1.998152
|
|
57 (E)--V 1.291407 1.998152
|
|
58 (E)--V 1.296702 1.941623
|
|
59 (E)--V 1.296702 1.941623
|
|
60 (E)--V 1.443150 2.766242
|
|
61 (E)--V 1.443150 2.766242
|
|
62 (A2)--V 1.464163 1.640954
|
|
63 (A1)--V 1.467800 3.090779
|
|
64 (E)--V 1.507540 1.857761
|
|
65 (E)--V 1.507540 1.857761
|
|
66 (A1)--V 1.521278 2.496704
|
|
67 (A1)--V 1.558083 2.098065
|
|
68 (E)--V 1.598756 2.626271
|
|
69 (E)--V 1.598756 2.626271
|
|
70 (A1)--V 1.648568 2.210303
|
|
71 (E)--V 1.674229 2.032061
|
|
72 (E)--V 1.674229 2.032061
|
|
73 (A1)--V 1.692794 2.570727
|
|
74 (E)--V 1.704669 2.347471
|
|
75 (E)--V 1.704669 2.347471
|
|
76 (A2)--V 1.769127 1.888727
|
|
77 (E)--V 1.862343 2.073628
|
|
78 (E)--V 1.862343 2.073628
|
|
79 (A1)--V 1.932072 2.329213
|
|
80 (E)--V 1.982774 2.534751
|
|
81 (E)--V 1.982774 2.534751
|
|
82 (E)--V 2.003852 2.243502
|
|
83 (E)--V 2.003852 2.243502
|
|
84 (A1)--V 2.066295 2.810142
|
|
85 (E)--V 2.110829 2.668281
|
|
86 (E)--V 2.110829 2.668281
|
|
87 (E)--V 2.199930 2.566880
|
|
88 (E)--V 2.199930 2.566880
|
|
89 (A1)--V 2.225153 3.068778
|
|
90 (E)--V 2.311542 2.546972
|
|
91 (E)--V 2.311542 2.546972
|
|
92 (A2)--V 2.354559 2.475279
|
|
93 (A1)--V 2.357833 3.187126
|
|
94 (E)--V 2.374671 2.775390
|
|
95 (E)--V 2.374671 2.775390
|
|
96 (A1)--V 2.522234 2.935769
|
|
97 (A2)--V 2.585307 2.832591
|
|
98 (E)--V 2.632127 2.962325
|
|
99 (E)--V 2.632127 2.962325
|
|
100 (A1)--V 2.690203 3.518769
|
|
101 (E)--V 2.708727 3.095539
|
|
102 (E)--V 2.708727 3.095539
|
|
103 (A1)--V 2.793430 3.483929
|
|
104 (E)--V 2.817534 3.504878
|
|
105 (E)--V 2.817534 3.504878
|
|
106 (A1)--V 2.940364 4.010404
|
|
107 (A2)--V 2.947393 3.531387
|
|
108 (E)--V 2.962871 3.560555
|
|
109 (E)--V 2.962871 3.560555
|
|
110 (A1)--V 2.996404 4.015866
|
|
111 (E)--V 3.088489 3.721448
|
|
112 (E)--V 3.088489 3.721448
|
|
113 (A2)--V 3.120556 3.372329
|
|
114 (A1)--V 3.124883 4.105532
|
|
115 (A1)--V 3.226854 4.036587
|
|
116 (E)--V 3.283422 3.849461
|
|
117 (E)--V 3.283422 3.849461
|
|
118 (E)--V 3.348504 3.747580
|
|
119 (E)--V 3.348504 3.747580
|
|
120 (E)--V 3.415855 3.929825
|
|
121 (E)--V 3.415855 3.929825
|
|
122 (A1)--V 3.418830 4.369035
|
|
123 (E)--V 3.554397 4.101548
|
|
124 (E)--V 3.554397 4.101548
|
|
125 (A1)--V 3.677911 4.587532
|
|
126 (A2)--V 3.745192 4.026700
|
|
127 (E)--V 3.757311 4.588103
|
|
128 (E)--V 3.757311 4.588103
|
|
129 (A1)--V 3.926389 4.914355
|
|
130 (E)--V 3.937258 4.274495
|
|
131 (E)--V 3.937258 4.274495
|
|
132 (A1)--V 3.962742 5.109802
|
|
133 (E)--V 4.040780 6.032586
|
|
134 (E)--V 4.040780 6.032586
|
|
135 (E)--V 4.062953 5.685592
|
|
136 (E)--V 4.062953 5.685592
|
|
137 (A2)--V 4.115329 4.283954
|
|
138 (A1)--V 4.138743 6.035698
|
|
139 (E)--V 4.171672 5.521237
|
|
140 (E)--V 4.171672 5.521237
|
|
141 (E)--V 4.219231 5.602872
|
|
142 (E)--V 4.219231 5.602872
|
|
143 (E)--V 4.302742 6.383110
|
|
144 (E)--V 4.302742 6.383110
|
|
145 (A1)--V 4.448188 6.774979
|
|
146 (E)--V 4.472981 5.535800
|
|
147 (E)--V 4.472981 5.535800
|
|
148 (A1)--V 4.535929 7.425954
|
|
149 (E)--V 4.602593 7.673900
|
|
150 (E)--V 4.602593 7.673900
|
|
151 (A1)--V 4.657081 5.025471
|
|
152 (E)--V 4.707265 5.223596
|
|
153 (E)--V 4.707265 5.223596
|
|
154 (A1)--V 4.746009 5.939564
|
|
155 (A2)--V 4.767753 5.160966
|
|
156 (E)--V 4.806610 6.067648
|
|
157 (E)--V 4.806610 6.067648
|
|
158 (A2)--V 4.848762 5.083751
|
|
159 (E)--V 4.892058 5.167632
|
|
160 (E)--V 4.892058 5.167632
|
|
161 (E)--V 4.934265 5.368838
|
|
162 (E)--V 4.934265 5.368838
|
|
163 (A2)--V 5.119194 5.380698
|
|
164 (A1)--V 5.143010 6.251442
|
|
165 (E)--V 5.208809 5.673014
|
|
166 (E)--V 5.208809 5.673014
|
|
167 (A1)--V 5.294082 6.085036
|
|
168 (E)--V 5.324271 6.676809
|
|
169 (E)--V 5.324271 6.676809
|
|
170 (E)--V 5.458533 5.975429
|
|
171 (E)--V 5.458533 5.975429
|
|
172 (A1)--V 5.464707 5.821518
|
|
173 (E)--V 5.577151 6.187668
|
|
174 (E)--V 5.577151 6.187668
|
|
175 (A1)--V 5.592435 6.468072
|
|
176 (E)--V 5.708704 6.335145
|
|
177 (E)--V 5.708704 6.335145
|
|
178 (A2)--V 5.754733 6.014513
|
|
179 (E)--V 5.792952 6.612697
|
|
180 (E)--V 5.792952 6.612697
|
|
181 (A1)--V 5.814870 6.811709
|
|
182 (A1)--V 6.025120 7.460579
|
|
183 (E)--V 6.044179 6.592657
|
|
184 (E)--V 6.044179 6.592657
|
|
185 (E)--V 6.184937 6.896580
|
|
186 (E)--V 6.184937 6.896580
|
|
187 (E)--V 6.250340 6.856063
|
|
188 (E)--V 6.250340 6.856063
|
|
189 (A1)--V 6.314891 7.912106
|
|
190 (E)--V 6.315856 7.003552
|
|
191 (E)--V 6.315856 7.003552
|
|
192 (A2)--V 6.358325 8.099963
|
|
193 (A1)--V 6.394160 8.230266
|
|
194 (E)--V 6.395356 7.702245
|
|
195 (E)--V 6.395356 7.702245
|
|
196 (A2)--V 6.412352 7.218710
|
|
197 (A1)--V 6.447451 8.199109
|
|
198 (E)--V 6.449879 8.204918
|
|
199 (E)--V 6.449879 8.204918
|
|
200 (A1)--V 6.545607 8.942897
|
|
201 (A1)--V 6.581372 7.410396
|
|
202 (E)--V 6.610895 7.655823
|
|
203 (E)--V 6.610895 7.655823
|
|
204 (A2)--V 6.917917 7.717070
|
|
205 (E)--V 7.020406 8.230605
|
|
206 (E)--V 7.020406 8.230605
|
|
207 (E)--V 7.079938 8.100426
|
|
208 (E)--V 7.079938 8.100426
|
|
209 (E)--V 7.171868 8.116329
|
|
210 (E)--V 7.171868 8.116329
|
|
211 (A1)--V 7.209122 8.887151
|
|
212 (E)--V 7.218048 8.153844
|
|
213 (E)--V 7.218048 8.153844
|
|
214 (A2)--V 7.292340 8.307876
|
|
215 (A1)--V 7.324517 8.801163
|
|
216 (E)--V 7.473037 8.470301
|
|
217 (E)--V 7.473037 8.470301
|
|
218 (E)--V 7.583413 8.610921
|
|
219 (E)--V 7.583413 8.610921
|
|
220 (A1)--V 7.591242 11.178481
|
|
221 (E)--V 7.621681 8.569350
|
|
222 (E)--V 7.621681 8.569350
|
|
223 (A2)--V 7.667522 8.303125
|
|
224 (A1)--V 7.812785 9.769458
|
|
225 (E)--V 7.846321 8.843859
|
|
226 (E)--V 7.846321 8.843859
|
|
227 (A1)--V 7.944103 15.272816
|
|
228 (E)--V 8.103494 8.980864
|
|
229 (E)--V 8.103494 8.980864
|
|
230 (A1)--V 8.197775 11.257232
|
|
231 (A1)--V 9.089694 12.476572
|
|
232 (E)--V 9.218109 9.869302
|
|
233 (E)--V 9.218109 9.869302
|
|
234 (A2)--V 9.467735 10.049380
|
|
235 (E)--V 9.499970 10.951844
|
|
236 (E)--V 9.499970 10.951844
|
|
237 (E)--V 9.685479 11.044612
|
|
238 (E)--V 9.685479 11.044612
|
|
239 (A1)--V 9.687816 11.536103
|
|
240 (A1)--V 9.887627 12.542598
|
|
241 (E)--V 9.919661 10.788422
|
|
242 (E)--V 9.919661 10.788422
|
|
243 (A1)--V 10.342523 12.129639
|
|
244 (E)--V 10.351870 11.735546
|
|
245 (E)--V 10.351870 11.735546
|
|
246 (A2)--V 10.434369 11.383832
|
|
247 (E)--V 10.439053 11.920813
|
|
248 (E)--V 10.439053 11.920813
|
|
249 (A1)--V 10.546008 13.880961
|
|
250 (E)--V 10.568921 14.233540
|
|
251 (E)--V 10.568921 14.233540
|
|
252 (E)--V 10.724009 15.736675
|
|
253 (E)--V 10.724009 15.736675
|
|
254 (E)--V 10.800301 13.402690
|
|
255 (E)--V 10.800301 13.402690
|
|
256 (A1)--V 10.923142 12.744109
|
|
257 (A1)--V 11.403431 13.750392
|
|
258 (E)--V 11.414253 13.962521
|
|
259 (E)--V 11.414253 13.962521
|
|
260 (E)--V 11.521797 13.461439
|
|
261 (E)--V 11.521797 13.461439
|
|
262 (A1)--V 11.552246 13.578479
|
|
263 (E)--V 11.643108 15.183149
|
|
264 (E)--V 11.643108 15.183149
|
|
265 (A2)--V 11.762290 12.933330
|
|
266 (E)--V 12.583329 14.622037
|
|
267 (E)--V 12.583329 14.622037
|
|
268 (A1)--V 12.601737 17.728403
|
|
269 (A2)--V 12.656864 13.054128
|
|
270 (E)--V 12.725371 13.448500
|
|
271 (E)--V 12.725371 13.448500
|
|
272 (A2)--V 12.739770 13.114593
|
|
273 (E)--V 12.764238 13.190644
|
|
274 (E)--V 12.764238 13.190644
|
|
275 (A1)--V 12.794200 13.192548
|
|
276 (E)--V 12.902291 13.514342
|
|
277 (E)--V 12.902291 13.514342
|
|
278 (E)--V 12.944683 13.503927
|
|
279 (E)--V 12.944683 13.503927
|
|
280 (A1)--V 12.967765 13.556382
|
|
281 (A2)--V 13.013076 13.400812
|
|
282 (E)--V 13.090433 15.047679
|
|
283 (E)--V 13.090433 15.047679
|
|
284 (A1)--V 13.179343 16.087584
|
|
285 (E)--V 13.319544 13.867015
|
|
286 (E)--V 13.319544 13.867015
|
|
287 (A1)--V 13.397709 14.086581
|
|
288 (E)--V 13.478013 14.122785
|
|
289 (E)--V 13.478013 14.122785
|
|
290 (E)--V 13.539151 13.999127
|
|
291 (E)--V 13.539151 13.999127
|
|
292 (A1)--V 13.615644 14.522849
|
|
293 (A2)--V 13.712759 14.256964
|
|
294 (A2)--V 13.947471 14.583497
|
|
295 (E)--V 14.035931 14.658509
|
|
296 (E)--V 14.035931 14.658509
|
|
297 (A1)--V 14.080610 14.727335
|
|
298 (E)--V 14.094053 14.814240
|
|
299 (E)--V 14.094053 14.814240
|
|
300 (A2)--V 14.167645 14.833539
|
|
301 (E)--V 14.277507 14.958072
|
|
302 (E)--V 14.277507 14.958072
|
|
303 (E)--V 14.338036 14.846122
|
|
304 (E)--V 14.338036 14.846122
|
|
305 (A1)--V 14.386977 15.056395
|
|
306 (E)--V 14.393386 15.718222
|
|
307 (E)--V 14.393386 15.718222
|
|
308 (A1)--V 14.462934 15.915414
|
|
309 (E)--V 14.555353 15.648457
|
|
310 (E)--V 14.555353 15.648457
|
|
311 (E)--V 14.695056 15.440651
|
|
312 (E)--V 14.695056 15.440651
|
|
313 (A1)--V 14.860277 15.928716
|
|
314 (A2)--V 14.865879 15.566773
|
|
315 (E)--V 14.896852 15.583837
|
|
316 (E)--V 14.896852 15.583837
|
|
317 (A1)--V 15.016231 15.728634
|
|
318 (E)--V 15.451517 16.417347
|
|
319 (E)--V 15.451517 16.417347
|
|
320 (A1)--V 15.597040 16.576978
|
|
321 (E)--V 15.761239 16.618335
|
|
322 (E)--V 15.761239 16.618335
|
|
323 (A1)--V 15.845361 17.514665
|
|
324 (E)--V 16.076018 16.846422
|
|
325 (E)--V 16.076018 16.846422
|
|
326 (A2)--V 16.410196 17.012520
|
|
327 (E)--V 16.909072 18.703073
|
|
328 (E)--V 16.909072 18.703073
|
|
329 (A2)--V 17.394650 18.371942
|
|
330 (E)--V 17.511608 18.573770
|
|
331 (E)--V 17.511608 18.573770
|
|
332 (A1)--V 17.762761 18.836587
|
|
333 (E)--V 17.940282 19.077931
|
|
334 (E)--V 17.940282 19.077931
|
|
335 (A1)--V 18.221159 19.660228
|
|
336 (E)--V 18.314569 19.610358
|
|
337 (E)--V 18.314569 19.610358
|
|
338 (E)--V 18.446639 20.000512
|
|
339 (E)--V 18.446639 20.000512
|
|
340 (A2)--V 18.547370 19.650135
|
|
341 (E)--V 18.904614 21.192442
|
|
342 (E)--V 18.904614 21.192442
|
|
343 (A1)--V 19.061465 20.512193
|
|
344 (A1)--V 20.725434 23.189166
|
|
345 (E)--V 20.862228 23.156110
|
|
346 (E)--V 20.862228 23.156110
|
|
347 (E)--V 38.131103 102.165836
|
|
348 (E)--V 38.131103 102.165836
|
|
349 (A1)--V 39.109008 101.942458
|
|
350 (A1)--V 42.159035 81.941373
|
|
351 (A1)--V 81.525329 137.481180
|
|
Total kinetic energy from orbitals= 4.990719698444D+02
|
|
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 Cl(35) 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
|
|
--------------------------------------------------------
|
|
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
|
|
--------------------------------------------------------
|
|
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
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
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 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
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
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
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Leave Link 601 at Tue Apr 2 17:46:54 2019, MaxMem= 13421772800 cpu: 36.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\C1H3Cl1\LOOS\02-Apr-2019\
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0\\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\C\Cl,1,1.79885648\H,
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1,1.08881113,2,108.3077969\H,1,1.08881113,2,108.3077969,3,120.,0\H,1,1
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.08881113,2,108.3077969,3,240.,0\\Version=ES64L-G09RevD.01\State=1-A1\
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HF=-499.1561285\MP2=-499.5721286\MP3=-499.5970515\PUHF=-499.1561285\PM
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P2-0=-499.5721286\MP4SDQ=-499.5965383\CCSD=-499.5960277\CCSD(T)=-499.6
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147616\RMSD=1.518e-09\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@
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IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY.
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-- LAO-TSU
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Job cpu time: 3 days 14 hours 37 minutes 3.4 seconds.
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File lengths (MBytes): RWF= 9680 Int= 0 D2E= 0 Chk= 11 Scr= 1
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Normal termination of Gaussian 09 at Tue Apr 2 17:46:55 2019.
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