36001 lines
2.4 MiB
36001 lines
2.4 MiB
Entering Gaussian System, Link 0=g09
|
|
Input=SiH3.inp
|
|
Output=SiH3.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-155126.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 155127.
|
|
|
|
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
|
|
5-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 Fri Apr 5 08:55:39 2019, MaxMem= 13421772800 cpu: 1.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
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Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 2
|
|
Si
|
|
X 1 1.
|
|
H 1 R 2 BETA
|
|
H 1 R 2 BETA 3 120. 0
|
|
H 1 R 2 BETA 3 -120. 0
|
|
Variables:
|
|
R 1.48481
|
|
BETA 107.8909
|
|
|
|
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
|
|
NMic= 0 NMicF= 0.
|
|
Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
|
Atom 1 2 3 4
|
|
IAtWgt= 28 1 1 1
|
|
AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250
|
|
NucSpn= 0 1 1 1
|
|
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
|
|
AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000
|
|
Leave Link 101 at Fri Apr 5 08:55:39 2019, MaxMem= 13421772800 cpu: 1.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
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1 14 0 0.000000 0.000000 0.000000
|
|
2 1 0 1.413007 0.000000 -0.456141
|
|
3 1 0 -0.706504 -1.223700 -0.456141
|
|
4 1 0 -0.706504 1.223700 -0.456141
|
|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3 4
|
|
1 Si 0.000000
|
|
2 H 1.484808 0.000000
|
|
3 H 1.484808 2.447400 0.000000
|
|
4 H 1.484808 2.447400 2.447400 0.000000
|
|
Stoichiometry H3Si(2)
|
|
Framework group C3V[C3(Si),3SGV(H)]
|
|
Deg. of freedom 2
|
|
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 14 0 0.000000 0.000000 0.080495
|
|
2 1 0 0.000000 1.413007 -0.375646
|
|
3 1 0 1.223700 -0.706504 -0.375646
|
|
4 1 0 -1.223700 -0.706504 -0.375646
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163
|
|
Leave Link 202 at Fri Apr 5 08:55:39 2019, MaxMem= 13421772800 cpu: 0.9
|
|
(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: 19 primitive shells out of 136 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom Si1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914
|
|
0.3948000000D+07 0.2040872859D-05
|
|
0.5911000000D+06 0.1584637525D-04
|
|
0.1345000000D+06 0.8339394765D-04
|
|
0.3812000000D+05 0.3515013326D-03
|
|
0.1246000000D+05 0.1277118250D-02
|
|
0.4504000000D+04 0.4153566115D-02
|
|
0.1758000000D+04 0.1230792967D-01
|
|
0.7291000000D+03 0.3332294250D-01
|
|
0.3180000000D+03 0.8101436913D-01
|
|
0.1446000000D+03 0.1703423148D+00
|
|
0.6797000000D+02 0.2869414681D+00
|
|
0.3282000000D+02 0.3303191586D+00
|
|
0.1603000000D+02 0.1965394819D+00
|
|
0.7396000000D+01 0.3563452438D-01
|
|
Atom Si1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.152114449914
|
|
0.4504000000D+04 -0.2193876996D-04
|
|
0.1758000000D+04 -0.8423552025D-04
|
|
0.7291000000D+03 -0.7916612886D-03
|
|
0.3180000000D+03 -0.3682405620D-02
|
|
0.1446000000D+03 -0.1899642691D-01
|
|
0.6797000000D+02 -0.6626604845D-01
|
|
0.3282000000D+02 -0.1857004063D+00
|
|
0.1603000000D+02 -0.1971042190D+00
|
|
0.7396000000D+01 0.2581674569D+00
|
|
0.3661000000D+01 0.9637657221D+00
|
|
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.152114449914
|
|
0.7291000000D+03 -0.7131932657D-04
|
|
0.1446000000D+03 -0.6950957134D-03
|
|
0.6797000000D+02 0.6715840347D-04
|
|
0.3282000000D+02 -0.1754008400D-02
|
|
0.1603000000D+02 0.9953305242D-02
|
|
0.7396000000D+01 -0.2360406110D-01
|
|
0.3661000000D+01 -0.1343687048D+00
|
|
0.1823000000D+01 -0.8623637931D+00
|
|
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.152114449914
|
|
0.9147000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.152114449914
|
|
0.3393000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.152114449914
|
|
0.1500000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.152114449914
|
|
0.6438000000D-01 0.1000000000D+01
|
|
Atom Si1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.152114449914
|
|
0.1780000000D+04 0.3945930348D-03
|
|
0.4218000000D+03 0.3240665813D-02
|
|
0.1367000000D+03 0.1827795416D-01
|
|
0.5181000000D+02 0.6545787944D-01
|
|
0.2160000000D+02 0.1932008769D+00
|
|
0.9563000000D+01 0.3359431150D+00
|
|
0.4350000000D+01 0.5310000684D+00
|
|
Atom Si1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.152114449914
|
|
0.1367000000D+03 0.9090151537D-03
|
|
0.5181000000D+02 -0.4472310346D-02
|
|
0.2160000000D+02 -0.1526112998D-01
|
|
0.9563000000D+01 -0.1334763639D+00
|
|
0.4350000000D+01 -0.1581566018D+00
|
|
0.2006000000D+01 -0.7756890351D+00
|
|
Atom Si1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.152114449914
|
|
0.9205000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.152114449914
|
|
0.3500000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.152114449914
|
|
0.1381000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.152114449914
|
|
0.5338000000D-01 0.1000000000D+01
|
|
Atom Si1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.152114449914
|
|
0.1260000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.152114449914
|
|
0.3210000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.152114449914
|
|
0.8170000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.152114449914
|
|
0.2082000000D+01 0.1000000000D+01
|
|
Atom Si1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.152114449914
|
|
0.1690000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.152114449914
|
|
0.3410000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.152114449914
|
|
0.6880000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.152114449914
|
|
0.3200000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.152114449914
|
|
0.7050000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.152114449914
|
|
0.5830000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 24 S 4 bf 96 - 96 0.000000000000 2.670196653469 -0.709867432932
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H2 Shell 25 S 1 bf 97 - 97 0.000000000000 2.670196653469 -0.709867432932
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 26 S 1 bf 98 - 98 0.000000000000 2.670196653469 -0.709867432932
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 27 S 1 bf 99 - 99 0.000000000000 2.670196653469 -0.709867432932
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 28 S 1 bf 100 - 100 0.000000000000 2.670196653469 -0.709867432932
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H2 Shell 29 P 1 bf 101 - 103 0.000000000000 2.670196653469 -0.709867432932
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 30 P 1 bf 104 - 106 0.000000000000 2.670196653469 -0.709867432932
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 31 P 1 bf 107 - 109 0.000000000000 2.670196653469 -0.709867432932
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 32 P 1 bf 110 - 112 0.000000000000 2.670196653469 -0.709867432932
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 33 D 1 bf 113 - 117 0.000000000000 2.670196653469 -0.709867432932
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 34 D 1 bf 118 - 122 0.000000000000 2.670196653469 -0.709867432932
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 35 D 1 bf 123 - 127 0.000000000000 2.670196653469 -0.709867432932
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 36 F 1 bf 128 - 134 0.000000000000 2.670196653469 -0.709867432932
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 37 F 1 bf 135 - 141 0.000000000000 2.670196653469 -0.709867432932
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 38 G 1 bf 142 - 150 0.000000000000 2.670196653469 -0.709867432932
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 39 S 4 bf 151 - 151 2.312458135004 -1.335098326734 -0.709867432932
|
|
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 40 S 1 bf 152 - 152 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 41 S 1 bf 153 - 153 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 42 S 1 bf 154 - 154 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 43 S 1 bf 155 - 155 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 44 P 1 bf 156 - 158 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 45 P 1 bf 159 - 161 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 46 P 1 bf 162 - 164 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 47 P 1 bf 165 - 167 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 48 D 1 bf 168 - 172 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 49 D 1 bf 173 - 177 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 50 D 1 bf 178 - 182 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 51 F 1 bf 183 - 189 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 52 F 1 bf 190 - 196 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 53 G 1 bf 197 - 205 2.312458135004 -1.335098326734 -0.709867432932
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 54 S 4 bf 206 - 206 -2.312458135004 -1.335098326734 -0.709867432932
|
|
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 55 S 1 bf 207 - 207 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 56 S 1 bf 208 - 208 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 57 S 1 bf 209 - 209 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 58 S 1 bf 210 - 210 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 59 P 1 bf 211 - 213 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 60 P 1 bf 214 - 216 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 61 P 1 bf 217 - 219 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 62 P 1 bf 220 - 222 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 63 D 1 bf 223 - 227 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 64 D 1 bf 228 - 232 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 65 D 1 bf 233 - 237 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 66 F 1 bf 238 - 244 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 67 F 1 bf 245 - 251 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 68 G 1 bf 252 - 260 -2.312458135004 -1.335098326734 -0.709867432932
|
|
0.2358000000D+01 0.1000000000D+01
|
|
There are 199 symmetry adapted cartesian basis functions of A' symmetry.
|
|
There are 141 symmetry adapted cartesian basis functions of A" symmetry.
|
|
There are 149 symmetry adapted basis functions of A' symmetry.
|
|
There are 111 symmetry adapted basis functions of A" symmetry.
|
|
260 basis functions, 411 primitive gaussians, 340 cartesian basis functions
|
|
9 alpha electrons 8 beta electrons
|
|
nuclear repulsion energy 15.6172260609 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Fri Apr 5 08:55:39 2019, MaxMem= 13421772800 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 260 RedAO= T EigKep= 1.12D-04 NBF= 149 111
|
|
NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 149 111
|
|
Leave Link 302 at Fri Apr 5 08:55:40 2019, MaxMem= 13421772800 cpu: 10.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Apr 5 08:55:40 2019, MaxMem= 13421772800 cpu: 1.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 5.34D-02 ExpMax= 3.95D+06 ExpMxC= 1.76D+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= -290.376673589015
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
|
|
Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E)
|
|
(A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
|
|
(A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (E)
|
|
(E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1)
|
|
(E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1)
|
|
(A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E)
|
|
(E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A1) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E)
|
|
(E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E)
|
|
(A1) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E)
|
|
(E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E)
|
|
(E) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2)
|
|
(A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E)
|
|
(E) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E)
|
|
(E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E)
|
|
(E) (A1) (E) (E) (A2) (E) (E) (A1) (A2) (A1) (E)
|
|
(E) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E)
|
|
(E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E)
|
|
(E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E)
|
|
(E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1)
|
|
(E) (E) (E) (E) (A2) (A1) (E) (E) (A1)
|
|
The electronic state of the initial guess is 2-A1.
|
|
Leave Link 401 at Fri Apr 5 08:55:41 2019, MaxMem= 13421772800 cpu: 16.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=864476328.
|
|
IVT= 376490 IEndB= 376490 NGot= 13421772800 MDV= 12845306399
|
|
LenX= 12845306399 LenY= 12845190358
|
|
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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -290.607512223307
|
|
DIIS: error= 3.70D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -290.607512223307 IErMin= 1 ErrMin= 3.70D-02
|
|
ErrMax= 3.70D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01
|
|
IDIUse=3 WtCom= 6.30D-01 WtEn= 3.70D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.243 Goal= None Shift= 0.000
|
|
GapD= 0.243 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=9.94D-04 MaxDP=1.00D-01 OVMax= 1.21D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -290.623967249655 Delta-E= -0.016455026348 Rises=F Damp=T
|
|
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -290.623967249655 IErMin= 2 ErrMin= 1.87D-02
|
|
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.48D-02 BMatP= 1.26D-01
|
|
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
|
|
Coeff-Com: -0.106D+01 0.206D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.858D+00 0.186D+01
|
|
Gap= 0.193 Goal= None Shift= 0.000
|
|
RMSDP=8.04D-04 MaxDP=1.03D-01 DE=-1.65D-02 OVMax= 6.47D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -290.642574975000 Delta-E= -0.018607725344 Rises=F Damp=F
|
|
DIIS: error= 3.52D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -290.642574975000 IErMin= 3 ErrMin= 3.52D-03
|
|
ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.34D-04 BMatP= 3.48D-02
|
|
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02
|
|
Coeff-Com: -0.396D+00 0.732D+00 0.665D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.382D+00 0.706D+00 0.676D+00
|
|
Gap= 0.198 Goal= None Shift= 0.000
|
|
RMSDP=6.90D-04 MaxDP=1.10D-01 DE=-1.86D-02 OVMax= 5.32D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -290.644479394990 Delta-E= -0.001904419990 Rises=F Damp=F
|
|
DIIS: error= 1.28D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -290.644479394990 IErMin= 4 ErrMin= 1.28D-03
|
|
ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-04 BMatP= 8.34D-04
|
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02
|
|
Coeff-Com: -0.769D-01 0.145D+00-0.210D+00 0.114D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.759D-01 0.143D+00-0.207D+00 0.114D+01
|
|
Gap= 0.197 Goal= None Shift= 0.000
|
|
RMSDP=1.31D-04 MaxDP=1.60D-02 DE=-1.90D-03 OVMax= 2.20D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -290.644864427980 Delta-E= -0.000385032990 Rises=F Damp=F
|
|
DIIS: error= 5.69D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -290.644864427980 IErMin= 5 ErrMin= 5.69D-04
|
|
ErrMax= 5.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-05 BMatP= 1.30D-04
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.69D-03
|
|
Coeff-Com: -0.227D-02 0.598D-02-0.119D+00-0.153D+00 0.127D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.226D-02 0.594D-02-0.119D+00-0.153D+00 0.127D+01
|
|
Gap= 0.197 Goal= None Shift= 0.000
|
|
RMSDP=7.85D-05 MaxDP=7.80D-03 DE=-3.85D-04 OVMax= 1.25D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -290.644934213142 Delta-E= -0.000069785161 Rises=F Damp=F
|
|
DIIS: error= 7.61D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -290.644934213142 IErMin= 6 ErrMin= 7.61D-05
|
|
ErrMax= 7.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.69D-07 BMatP= 2.12D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.324D-02-0.600D-02-0.445D-02 0.724D-02-0.148D+00 0.115D+01
|
|
Coeff: 0.324D-02-0.600D-02-0.445D-02 0.724D-02-0.148D+00 0.115D+01
|
|
Gap= 0.197 Goal= None Shift= 0.000
|
|
RMSDP=1.63D-05 MaxDP=2.26D-03 DE=-6.98D-05 OVMax= 1.77D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -290.644935906308 Delta-E= -0.000001693167 Rises=F Damp=F
|
|
DIIS: error= 1.59D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -290.644935906308 IErMin= 7 ErrMin= 1.59D-05
|
|
ErrMax= 1.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.72D-08 BMatP= 6.69D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.797D-03 0.142D-02 0.282D-02 0.190D-01-0.788D-01 0.162D+00
|
|
Coeff-Com: 0.895D+00
|
|
Coeff: -0.797D-03 0.142D-02 0.282D-02 0.190D-01-0.788D-01 0.162D+00
|
|
Coeff: 0.895D+00
|
|
Gap= 0.197 Goal= None Shift= 0.000
|
|
RMSDP=5.55D-06 MaxDP=5.78D-04 DE=-1.69D-06 OVMax= 3.54D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -290.644935960260 Delta-E= -0.000000053951 Rises=F Damp=F
|
|
DIIS: error= 2.82D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -290.644935960260 IErMin= 8 ErrMin= 2.82D-06
|
|
ErrMax= 2.82D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 3.72D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.360D-03-0.652D-03-0.868D-03-0.249D-02 0.850D-02-0.321D-01
|
|
Coeff-Com: -0.290D-01 0.106D+01
|
|
Coeff: 0.360D-03-0.652D-03-0.868D-03-0.249D-02 0.850D-02-0.321D-01
|
|
Coeff: -0.290D-01 0.106D+01
|
|
Gap= 0.197 Goal= None Shift= 0.000
|
|
RMSDP=5.54D-07 MaxDP=5.52D-05 DE=-5.40D-08 OVMax= 1.06D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -290.644935962970 Delta-E= -0.000000002710 Rises=F Damp=F
|
|
DIIS: error= 1.03D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -290.644935962970 IErMin= 9 ErrMin= 1.03D-06
|
|
ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-10 BMatP= 1.05D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.261D-04 0.409D-04 0.378D-03 0.120D-03 0.500D-03-0.150D-02
|
|
Coeff-Com: -0.139D-01-0.108D+00 0.112D+01
|
|
Coeff: -0.261D-04 0.409D-04 0.378D-03 0.120D-03 0.500D-03-0.150D-02
|
|
Coeff: -0.139D-01-0.108D+00 0.112D+01
|
|
Gap= 0.197 Goal= None Shift= 0.000
|
|
RMSDP=3.69D-07 MaxDP=4.74D-05 DE=-2.71D-09 OVMax= 3.25D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -290.644935963253 Delta-E= -0.000000000283 Rises=F Damp=F
|
|
DIIS: error= 1.35D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -290.644935963253 IErMin=10 ErrMin= 1.35D-07
|
|
ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-12 BMatP= 1.00D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.653D-05-0.118D-04-0.169D-04-0.754D-05-0.717D-04 0.162D-02
|
|
Coeff-Com: -0.743D-03-0.356D-01 0.148D-01 0.102D+01
|
|
Coeff: 0.653D-05-0.118D-04-0.169D-04-0.754D-05-0.717D-04 0.162D-02
|
|
Coeff: -0.743D-03-0.356D-01 0.148D-01 0.102D+01
|
|
Gap= 0.197 Goal= None Shift= 0.000
|
|
RMSDP=5.10D-08 MaxDP=7.18D-06 DE=-2.83D-10 OVMax= 3.92D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -290.644935963255 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 1.56D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -290.644935963255 IErMin=11 ErrMin= 1.56D-08
|
|
ErrMax= 1.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-14 BMatP= 1.61D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.494D-06-0.778D-06-0.731D-05-0.793D-05 0.744D-06-0.986D-04
|
|
Coeff-Com: 0.403D-03 0.502D-02-0.427D-01-0.201D-01 0.106D+01
|
|
Coeff: 0.494D-06-0.778D-06-0.731D-05-0.793D-05 0.744D-06-0.986D-04
|
|
Coeff: 0.403D-03 0.502D-02-0.427D-01-0.201D-01 0.106D+01
|
|
Gap= 0.197 Goal= None Shift= 0.000
|
|
RMSDP=6.16D-09 MaxDP=7.25D-07 DE=-2.50D-12 OVMax= 5.74D-07
|
|
|
|
SCF Done: E(ROHF) = -290.644935963 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.62D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.906238370323D+02 PE=-7.241871827039D+02 EE= 1.273011836475D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Fri Apr 5 08:56:02 2019, MaxMem= 13421772800 cpu: 519.0
|
|
(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>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
|
ExpMin= 5.34D-02 ExpMax= 3.95D+06 ExpMxC= 1.76D+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 3.16D-04
|
|
Largest core mixing into a valence orbital is 8.09D-05
|
|
Largest valence mixing into a core orbital is 3.25D-04
|
|
Largest core mixing into a valence orbital is 7.87D-05
|
|
Range of M.O.s used for correlation: 6 260
|
|
NBasis= 260 NAE= 9 NBE= 8 NFC= 5 NFV= 0
|
|
NROrb= 255 NOA= 4 NOB= 3 NVA= 251 NVB= 252
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.39512251D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.38622239D+02
|
|
|
|
Singles contribution to E2= -0.1001514919D-02
|
|
Leave Link 801 at Fri Apr 5 08:56:09 2019, MaxMem= 13421772800 cpu: 160.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 13419611841
|
|
LASXX= 16367412 LTotXX= 16367412 LenRXX= 32941792
|
|
LTotAB= 16574380 MaxLAS= 41238600 LenRXY= 0
|
|
NonZer= 49309204 LenScr= 74448896 LnRSAI= 41238600
|
|
LnScr1= 62259200 LExtra= 0 Total= 210888488
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 3 LenV= 13419611841
|
|
LASXX= 12296992 LTotXX= 12296992 LenRXX= 24358558
|
|
LTotAB= 12061566 MaxLAS= 30928950 LenRXY= 0
|
|
NonZer= 36655550 LenScr= 55508992 LnRSAI= 30928950
|
|
LnScr1= 46858240 LExtra= 0 Total= 157654740
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 3.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.5704297977D-02 E2= -0.1086855685D-01
|
|
alpha-beta T2 = 0.4366824683D-01 E2= -0.1133183876D+00
|
|
beta-beta T2 = 0.1765853975D-02 E2= -0.3727821540D-02
|
|
ANorm= 0.1025696545D+01
|
|
E2 = -0.1289162809D+00 EUMP2 = -0.29077385224413D+03
|
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
|
E(PUHF)= -0.29064493596D+03 E(PMP2)= -0.29077385224D+03
|
|
Leave Link 804 at Fri Apr 5 08:56:32 2019, MaxMem= 13421772800 cpu: 546.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 5 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=864101944.
|
|
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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
MP4(R+Q)= 0.21073142D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.8837631D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1261968030
|
|
E3= -0.18314285D-01 EROMP3= -0.29079216653D+03
|
|
E4(SDQ)= -0.37599834D-02 ROMP4(SDQ)= -0.29079592651D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.12613764 E(Corr)= -290.77107361
|
|
NORM(A)= 0.10243576D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 2.0591716D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1282916146
|
|
DE(Corr)= -0.14404743 E(CORR)= -290.78898339 Delta=-1.79D-02
|
|
NORM(A)= 0.10254573D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.8937366D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1423842728
|
|
DE(Corr)= -0.14468881 E(CORR)= -290.78962477 Delta=-6.41D-04
|
|
NORM(A)= 0.10342709D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 7.9685602D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1507537911
|
|
DE(Corr)= -0.14896642 E(CORR)= -290.79390239 Delta=-4.28D-03
|
|
NORM(A)= 0.10414139D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.2219243D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1508158455
|
|
DE(Corr)= -0.15173216 E(CORR)= -290.79666812 Delta=-2.77D-03
|
|
NORM(A)= 0.10417150D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.1196470D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1522241024
|
|
DE(Corr)= -0.15177254 E(CORR)= -290.79670850 Delta=-4.04D-05
|
|
NORM(A)= 0.10430439D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 8.5833903D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1522039376
|
|
DE(Corr)= -0.15221085 E(CORR)= -290.79714682 Delta=-4.38D-04
|
|
NORM(A)= 0.10430324D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 3.3335426D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1522072807
|
|
DE(Corr)= -0.15220537 E(CORR)= -290.79714134 Delta= 5.48D-06
|
|
NORM(A)= 0.10430342D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.1847053D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1522064890
|
|
DE(Corr)= -0.15220640 E(CORR)= -290.79714237 Delta=-1.03D-06
|
|
NORM(A)= 0.10430357D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.3170852D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1522069223
|
|
DE(Corr)= -0.15220676 E(CORR)= -290.79714273 Delta=-3.60D-07
|
|
NORM(A)= 0.10430358D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 1.1569964D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1522068851
|
|
DE(Corr)= -0.15220694 E(CORR)= -290.79714290 Delta=-1.75D-07
|
|
NORM(A)= 0.10430357D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 34
|
|
NAB= 12 NAA= 6 NBB= 3.
|
|
Norm of the A-vectors is 4.0850940D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1522068783
|
|
DE(Corr)= -0.15220689 E(CORR)= -290.79714286 Delta= 4.51D-08
|
|
NORM(A)= 0.10430357D+01
|
|
CI/CC converged in 12 iterations to DelEn= 4.51D-08 Conv= 1.00D-07 ErrA1= 4.09D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.05D-02
|
|
Time for triples= 136964.92 seconds.
|
|
T4(CCSD)= -0.42050631D-02
|
|
T5(CCSD)= 0.94455699D-04
|
|
CCSD(T)= -0.29080125346D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 10:39:41 2019, MaxMem= 13421772800 cpu: 142528.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
|
|
Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E)
|
|
(A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
|
|
(A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E)
|
|
(E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2)
|
|
(E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1)
|
|
(A2) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
|
|
(E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (E)
|
|
(E) (A2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E)
|
|
(E) (A2) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E)
|
|
(A1) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E)
|
|
(E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2)
|
|
(E) (E) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1)
|
|
(A1) (E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E)
|
|
(E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E)
|
|
(E) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E)
|
|
(E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E)
|
|
(A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (E)
|
|
(E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1)
|
|
(E) (E) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E)
|
|
(A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E)
|
|
(E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1)
|
|
(E) (E) (E) (E) (A2) (A1) (E) (E) (A1)
|
|
The electronic state is 2-A1.
|
|
Alpha occ. eigenvalues -- -68.78717 -6.13561 -4.24815 -4.23868 -4.23868
|
|
Alpha occ. eigenvalues -- -0.72825 -0.49654 -0.49654 -0.33581
|
|
Alpha virt. eigenvalues -- 0.10588 0.11193 0.11193 0.15569 0.17293
|
|
Alpha virt. eigenvalues -- 0.17293 0.20507 0.26137 0.26137 0.29994
|
|
Alpha virt. eigenvalues -- 0.29994 0.32281 0.36949 0.45573 0.45573
|
|
Alpha virt. eigenvalues -- 0.55273 0.56693 0.56693 0.58856 0.65030
|
|
Alpha virt. eigenvalues -- 0.65030 0.66105 0.71751 0.74513 0.74513
|
|
Alpha virt. eigenvalues -- 0.77149 0.77149 0.82505 0.82613 0.83765
|
|
Alpha virt. eigenvalues -- 0.83765 0.85242 0.93055 0.93055 0.97652
|
|
Alpha virt. eigenvalues -- 0.97652 0.99304 1.01343 1.11853 1.11853
|
|
Alpha virt. eigenvalues -- 1.36764 1.36764 1.39915 1.41287 1.44690
|
|
Alpha virt. eigenvalues -- 1.44690 1.50357 1.50519 1.50519 1.60199
|
|
Alpha virt. eigenvalues -- 1.60199 1.65566 1.65566 1.67081 1.71414
|
|
Alpha virt. eigenvalues -- 1.73374 1.76341 1.76341 1.80089 1.86969
|
|
Alpha virt. eigenvalues -- 1.95071 1.95071 2.03766 2.03766 2.04481
|
|
Alpha virt. eigenvalues -- 2.16076 2.16076 2.17440 2.19713 2.20514
|
|
Alpha virt. eigenvalues -- 2.20514 2.26029 2.30135 2.30135 2.32413
|
|
Alpha virt. eigenvalues -- 2.41082 2.41082 2.46055 2.46055 2.52396
|
|
Alpha virt. eigenvalues -- 2.73286 2.73286 2.91828 2.91828 2.94357
|
|
Alpha virt. eigenvalues -- 2.94357 2.95521 3.16852 3.16852 3.21601
|
|
Alpha virt. eigenvalues -- 3.24285 3.33166 3.33166 3.35196 3.39117
|
|
Alpha virt. eigenvalues -- 3.44914 3.44914 3.48113 3.58425 3.58425
|
|
Alpha virt. eigenvalues -- 3.61279 3.66174 3.80517 3.80517 3.85620
|
|
Alpha virt. eigenvalues -- 3.85620 3.86029 3.86873 3.93822 3.93822
|
|
Alpha virt. eigenvalues -- 3.97590 4.03481 4.03481 4.13278 4.18897
|
|
Alpha virt. eigenvalues -- 4.20283 4.22595 4.22595 4.30448 4.30448
|
|
Alpha virt. eigenvalues -- 4.35230 4.35230 4.40835 4.49860 4.49860
|
|
Alpha virt. eigenvalues -- 4.76705 4.76705 4.84714 4.95262 4.95262
|
|
Alpha virt. eigenvalues -- 4.99740 5.04416 5.06010 5.06010 5.08862
|
|
Alpha virt. eigenvalues -- 5.08862 5.14784 5.14784 5.19858 5.25483
|
|
Alpha virt. eigenvalues -- 5.25483 5.30050 5.30216 5.36972 5.37484
|
|
Alpha virt. eigenvalues -- 5.37484 5.46262 5.46262 5.54254 5.75557
|
|
Alpha virt. eigenvalues -- 5.75557 5.92490 6.00396 6.05998 6.05998
|
|
Alpha virt. eigenvalues -- 6.29999 6.29999 6.44812 6.46101 6.46101
|
|
Alpha virt. eigenvalues -- 6.62809 6.84296 6.84296 6.98381 7.06602
|
|
Alpha virt. eigenvalues -- 7.06602 7.24038 7.24038 7.30190 8.46859
|
|
Alpha virt. eigenvalues -- 8.67716 8.67716 12.61181 12.62619 12.62619
|
|
Alpha virt. eigenvalues -- 12.64407 12.64407 12.64906 12.66177 12.66177
|
|
Alpha virt. eigenvalues -- 12.66831 12.68620 12.68697 12.68697 12.69208
|
|
Alpha virt. eigenvalues -- 12.69489 12.69489 12.70836 12.71751 12.71751
|
|
Alpha virt. eigenvalues -- 12.72070 12.73039 12.73351 12.73351 12.76217
|
|
Alpha virt. eigenvalues -- 12.76217 12.77568 12.84780 12.84780 12.85377
|
|
Alpha virt. eigenvalues -- 12.89807 12.95024 12.95024 12.96322 12.96322
|
|
Alpha virt. eigenvalues -- 13.22403 13.27618 13.27618 13.36962 13.46844
|
|
Alpha virt. eigenvalues -- 13.46844 13.65489 13.65489 13.70891 13.86585
|
|
Alpha virt. eigenvalues -- 13.86585 13.86827 13.86839 13.89838 13.89838
|
|
Alpha virt. eigenvalues -- 13.95364 13.97764 13.97764 14.02233 14.03601
|
|
Alpha virt. eigenvalues -- 14.03601 14.04289 14.08874 14.08874 14.26506
|
|
Alpha virt. eigenvalues -- 14.37017 14.37017 14.47303 14.50763 14.58424
|
|
Alpha virt. eigenvalues -- 14.58424 15.32786 15.32786 15.49547 16.05702
|
|
Alpha virt. eigenvalues -- 16.05702 17.37631 17.44526 17.44526 17.57616
|
|
Alpha virt. eigenvalues -- 17.57616 17.85363 18.35694 18.49610 18.49610
|
|
Alpha virt. eigenvalues -- 45.51639
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
|
|
Eigenvalues -- -68.78717 -6.13561 -4.24815 -4.23868 -4.23868
|
|
1 1 Si 1S 0.99959 0.26614 0.00000 0.00000 -0.00005
|
|
2 2S -0.00075 -0.35331 0.00000 0.00000 -0.00003
|
|
3 3S -0.00187 0.54040 0.00000 0.00000 -0.00017
|
|
4 4S -0.00045 -0.17880 0.00000 0.00000 -0.00023
|
|
5 5S 0.00018 -0.00568 0.00000 0.00000 0.00061
|
|
6 6S -0.00001 0.00781 0.00000 0.00000 0.00104
|
|
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34 15D+2 0.00000 0.00000 0.00063 0.00000 0.00000
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38 16D-1 0.00000 0.00000 0.00013 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00006 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00006 0.00000
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41 17D 0 0.00000 -0.00027 0.00000 0.00000 -0.00010
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42 17D+1 0.00000 0.00000 0.00000 0.00041 0.00000
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43 17D-1 0.00000 0.00000 0.00041 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00045 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00045 0.00000
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48 18F-1 0.00000 0.00000 0.00010 0.00000 0.00000
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50 18F-2 0.00000 0.00000 0.00000 -0.00014 0.00000
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51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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52 18F-3 0.00001 -0.00039 0.00000 0.00000 -0.00001
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53 19F 0 0.00002 0.00018 0.00000 0.00000 -0.00001
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55 19F-1 0.00000 0.00000 -0.00005 0.00000 0.00000
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56 19F+2 0.00000 0.00000 -0.00014 0.00000 0.00000
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57 19F-2 0.00000 0.00000 0.00000 -0.00014 0.00000
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59 19F-3 -0.00006 -0.00046 0.00000 0.00000 0.00005
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60 20F 0 -0.00001 0.00047 0.00000 0.00000 0.00037
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62 20F-1 0.00000 0.00000 0.00031 0.00000 0.00000
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63 20F+2 0.00000 0.00000 0.00001 0.00000 0.00000
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64 20F-2 0.00000 0.00000 0.00000 0.00001 0.00000
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65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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66 20F-3 0.00001 -0.00073 0.00000 0.00000 -0.00007
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67 21G 0 0.00001 0.00005 0.00000 0.00000 -0.00002
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68 21G+1 0.00000 0.00000 0.00000 0.00001 0.00000
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69 21G-1 0.00000 0.00000 0.00001 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00002 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00002 0.00000
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72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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73 21G-3 0.00001 0.00010 0.00000 0.00000 -0.00001
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74 21G+4 0.00000 0.00000 0.00007 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 -0.00007 0.00000
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76 22G 0 0.00000 0.00002 0.00000 0.00000 -0.00021
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77 22G+1 0.00000 0.00000 0.00000 -0.00014 0.00000
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78 22G-1 0.00000 0.00000 -0.00014 0.00000 0.00000
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79 22G+2 0.00000 0.00000 -0.00007 0.00000 0.00000
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80 22G-2 0.00000 0.00000 0.00000 -0.00007 0.00000
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81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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82 22G-3 0.00000 0.00028 0.00000 0.00000 0.00022
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83 22G+4 0.00000 0.00000 -0.00025 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00025 0.00000
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85 23H 0 0.00000 -0.00008 0.00000 0.00000 0.00001
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86 23H+1 0.00000 0.00000 0.00000 -0.00001 0.00000
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87 23H-1 0.00000 0.00000 -0.00001 0.00000 0.00000
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88 23H+2 0.00000 0.00000 0.00001 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00001 0.00000
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90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
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91 23H-3 0.00000 0.00002 0.00000 0.00000 -0.00011
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92 23H+4 0.00000 0.00000 0.00004 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 -0.00004 0.00000
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94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
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96 2 H 1S 0.00000 -0.00010 0.00023 0.00000 -0.00008
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97 2S 0.00000 0.00032 0.00031 0.00000 -0.00008
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98 3S -0.00006 -0.00188 0.00182 0.00000 -0.00059
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99 4S 0.00002 -0.00283 0.00223 0.00000 -0.00056
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100 5S 0.00000 0.00005 -0.00008 0.00000 0.00001
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101 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
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102 6PY 0.00000 0.00004 -0.00004 0.00000 0.00002
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103 6PZ 0.00000 -0.00001 0.00002 0.00000 0.00001
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104 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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105 7PY 0.00000 -0.00017 -0.00008 0.00000 0.00000
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106 7PZ 0.00000 0.00006 0.00002 0.00000 -0.00003
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107 8PX 0.00000 0.00000 0.00000 0.00019 0.00000
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108 8PY 0.00003 0.00117 -0.00105 0.00000 0.00046
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109 8PZ -0.00001 -0.00040 0.00039 0.00000 0.00015
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110 9PX 0.00000 0.00000 0.00000 0.00002 0.00000
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111 9PY 0.00000 0.00130 -0.00086 0.00000 0.00032
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112 9PZ 0.00000 -0.00045 0.00028 0.00000 0.00012
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113 10D 0 0.00000 -0.00002 0.00000 0.00000 -0.00001
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114 10D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
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115 10D-1 0.00000 -0.00002 0.00001 0.00000 0.00001
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116 10D+2 0.00000 -0.00004 0.00001 0.00000 -0.00001
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117 10D-2 0.00000 0.00000 0.00000 0.00001 0.00000
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118 11D 0 0.00000 0.00009 -0.00006 0.00000 0.00008
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119 11D+1 0.00000 0.00000 0.00000 0.00003 0.00000
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120 11D-1 0.00000 0.00012 -0.00016 0.00000 -0.00003
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121 11D+2 0.00000 0.00020 -0.00018 0.00000 0.00011
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122 11D-2 0.00000 0.00000 0.00000 -0.00010 0.00000
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123 12D 0 0.00000 0.00022 -0.00014 0.00000 0.00019
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124 12D+1 0.00000 0.00000 0.00000 0.00003 0.00000
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125 12D-1 0.00001 0.00033 -0.00026 0.00000 -0.00012
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126 12D+2 0.00000 0.00046 -0.00033 0.00000 0.00021
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127 12D-2 0.00000 0.00000 0.00000 -0.00010 0.00000
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128 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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129 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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130 13F-1 0.00000 0.00000 0.00001 0.00000 0.00000
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131 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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132 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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134 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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135 14F 0 0.00000 0.00009 -0.00007 0.00000 -0.00002
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136 14F+1 0.00000 0.00000 0.00000 -0.00001 0.00000
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137 14F-1 0.00000 -0.00008 -0.00002 0.00000 -0.00012
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138 14F+2 0.00000 0.00011 -0.00010 0.00000 -0.00005
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139 14F-2 0.00000 0.00000 0.00000 -0.00005 0.00000
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140 14F+3 0.00000 0.00000 0.00000 -0.00010 0.00000
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141 14F-3 0.00000 -0.00014 0.00006 0.00000 -0.00009
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142 15G 0 0.00000 0.00000 0.00000 0.00000 -0.00001
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143 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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144 15G-1 0.00000 -0.00002 0.00001 0.00000 0.00000
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145 15G+2 0.00000 -0.00001 0.00000 0.00000 -0.00001
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146 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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147 15G+3 0.00000 0.00000 0.00000 -0.00001 0.00000
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148 15G-3 0.00000 -0.00001 0.00001 0.00000 0.00000
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149 15G+4 0.00000 -0.00002 0.00001 0.00000 -0.00001
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|
150 15G-4 0.00000 0.00000 0.00000 0.00001 0.00000
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|
151 3 H 1S 0.00000 -0.00010 -0.00012 0.00020 -0.00008
|
|
152 2S 0.00000 0.00032 -0.00016 0.00027 -0.00008
|
|
153 3S -0.00006 -0.00188 -0.00091 0.00158 -0.00059
|
|
154 4S 0.00002 -0.00283 -0.00112 0.00193 -0.00056
|
|
155 5S 0.00000 0.00005 0.00004 -0.00007 0.00001
|
|
156 6PX 0.00000 0.00003 0.00002 -0.00003 0.00002
|
|
157 6PY 0.00000 -0.00002 0.00000 0.00002 -0.00001
|
|
158 6PZ 0.00000 -0.00001 -0.00001 0.00001 0.00001
|
|
159 7PX 0.00000 -0.00015 0.00003 -0.00006 0.00000
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|
160 7PY 0.00000 0.00009 -0.00002 0.00003 0.00000
|
|
161 7PZ 0.00000 0.00006 -0.00001 0.00002 -0.00003
|
|
162 8PX 0.00002 0.00101 0.00053 -0.00074 0.00040
|
|
163 8PY -0.00001 -0.00058 -0.00012 0.00053 -0.00023
|
|
164 8PZ -0.00001 -0.00040 -0.00020 0.00034 0.00015
|
|
165 9PX 0.00000 0.00113 0.00038 -0.00064 0.00028
|
|
166 9PY 0.00000 -0.00065 -0.00020 0.00038 -0.00016
|
|
167 9PZ 0.00000 -0.00045 -0.00014 0.00024 0.00012
|
|
168 10D 0 0.00000 -0.00002 0.00000 0.00000 -0.00001
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|
169 10D+1 0.00000 -0.00002 -0.00001 0.00001 0.00001
|
|
170 10D-1 0.00000 0.00001 0.00000 -0.00001 0.00000
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|
171 10D+2 0.00000 0.00002 0.00001 0.00000 0.00001
|
|
172 10D-2 0.00000 -0.00004 0.00000 0.00001 -0.00001
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|
173 11D 0 0.00000 0.00009 0.00003 -0.00006 0.00008
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|
174 11D+1 0.00000 0.00010 0.00008 -0.00011 -0.00002
|
|
175 11D-1 0.00000 -0.00006 -0.00001 0.00008 0.00001
|
|
176 11D+2 0.00000 -0.00010 -0.00012 0.00003 -0.00006
|
|
177 11D-2 0.00000 0.00017 0.00003 -0.00016 0.00010
|
|
178 12D 0 0.00000 0.00022 0.00007 -0.00012 0.00019
|
|
179 12D+1 0.00001 0.00029 0.00012 -0.00019 -0.00010
|
|
180 12D-1 0.00000 -0.00017 -0.00004 0.00012 0.00006
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|
181 12D+2 0.00000 -0.00023 -0.00016 0.00010 -0.00010
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|
182 12D-2 0.00000 0.00040 0.00010 -0.00027 0.00018
|
|
183 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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184 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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185 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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186 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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187 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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188 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
189 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
190 14F 0 0.00000 0.00009 0.00004 -0.00006 -0.00002
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|
191 14F+1 0.00000 -0.00007 0.00000 -0.00002 -0.00011
|
|
192 14F-1 0.00000 0.00004 -0.00002 0.00000 0.00006
|
|
193 14F+2 0.00000 -0.00005 -0.00007 0.00002 0.00002
|
|
194 14F-2 0.00000 0.00009 0.00002 -0.00009 -0.00004
|
|
195 14F+3 0.00000 0.00000 0.00009 0.00005 0.00000
|
|
196 14F-3 0.00000 -0.00014 -0.00003 0.00006 -0.00009
|
|
197 15G 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
198 15G+1 0.00000 -0.00001 -0.00001 0.00001 0.00000
|
|
199 15G-1 0.00000 0.00001 0.00000 -0.00001 0.00000
|
|
200 15G+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
201 15G-2 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
|
202 15G+3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
203 15G-3 0.00000 -0.00001 -0.00001 0.00001 0.00000
|
|
204 15G+4 0.00000 0.00001 -0.00001 -0.00001 0.00001
|
|
205 15G-4 0.00000 0.00002 0.00001 0.00000 0.00001
|
|
206 4 H 1S 0.00000 -0.00010 -0.00012 -0.00020 -0.00008
|
|
207 2S 0.00000 0.00032 -0.00016 -0.00027 -0.00008
|
|
208 3S -0.00006 -0.00188 -0.00091 -0.00158 -0.00059
|
|
209 4S 0.00002 -0.00283 -0.00112 -0.00193 -0.00056
|
|
210 5S 0.00000 0.00005 0.00004 0.00007 0.00001
|
|
211 6PX 0.00000 -0.00003 -0.00002 -0.00003 -0.00002
|
|
212 6PY 0.00000 -0.00002 0.00000 -0.00002 -0.00001
|
|
213 6PZ 0.00000 -0.00001 -0.00001 -0.00001 0.00001
|
|
214 7PX 0.00000 0.00015 -0.00003 -0.00006 0.00000
|
|
215 7PY 0.00000 0.00009 -0.00002 -0.00003 0.00000
|
|
216 7PZ 0.00000 0.00006 -0.00001 -0.00002 -0.00003
|
|
217 8PX -0.00002 -0.00101 -0.00053 -0.00074 -0.00040
|
|
218 8PY -0.00001 -0.00058 -0.00012 -0.00053 -0.00023
|
|
219 8PZ -0.00001 -0.00040 -0.00020 -0.00034 0.00015
|
|
220 9PX 0.00000 -0.00113 -0.00038 -0.00064 -0.00028
|
|
221 9PY 0.00000 -0.00065 -0.00020 -0.00038 -0.00016
|
|
222 9PZ 0.00000 -0.00045 -0.00014 -0.00024 0.00012
|
|
223 10D 0 0.00000 -0.00002 0.00000 0.00000 -0.00001
|
|
224 10D+1 0.00000 0.00002 0.00001 0.00001 -0.00001
|
|
225 10D-1 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
226 10D+2 0.00000 0.00002 0.00001 0.00000 0.00001
|
|
227 10D-2 0.00000 0.00004 0.00000 0.00001 0.00001
|
|
228 11D 0 0.00000 0.00009 0.00003 0.00006 0.00008
|
|
229 11D+1 0.00000 -0.00010 -0.00008 -0.00011 0.00002
|
|
230 11D-1 0.00000 -0.00006 -0.00001 -0.00008 0.00001
|
|
231 11D+2 0.00000 -0.00010 -0.00012 -0.00003 -0.00006
|
|
232 11D-2 0.00000 -0.00017 -0.00003 -0.00016 -0.00010
|
|
233 12D 0 0.00000 0.00022 0.00007 0.00012 0.00019
|
|
234 12D+1 -0.00001 -0.00029 -0.00012 -0.00019 0.00010
|
|
235 12D-1 0.00000 -0.00017 -0.00004 -0.00012 0.00006
|
|
236 12D+2 0.00000 -0.00023 -0.00016 -0.00010 -0.00010
|
|
237 12D-2 0.00000 -0.00040 -0.00010 -0.00027 -0.00018
|
|
238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00009 0.00004 0.00006 -0.00002
|
|
246 14F+1 0.00000 0.00007 0.00000 -0.00002 0.00011
|
|
247 14F-1 0.00000 0.00004 -0.00002 0.00000 0.00006
|
|
248 14F+2 0.00000 -0.00005 -0.00007 -0.00002 0.00002
|
|
249 14F-2 0.00000 -0.00009 -0.00002 -0.00009 0.00004
|
|
250 14F+3 0.00000 0.00000 -0.00009 0.00005 0.00000
|
|
251 14F-3 0.00000 -0.00014 -0.00003 -0.00006 -0.00009
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
253 15G+1 0.00000 0.00001 0.00001 0.00001 0.00000
|
|
254 15G-1 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
256 15G-2 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
257 15G+3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
258 15G-3 0.00000 -0.00001 -0.00001 -0.00001 0.00000
|
|
259 15G+4 0.00000 0.00001 -0.00001 0.00001 0.00001
|
|
260 15G-4 0.00000 -0.00002 -0.00001 0.00000 -0.00001
|
|
6 7 8 9 10
|
|
(A1)--O (E)--O (E)--O (A1)--O (A1)--V
|
|
Eigenvalues -- -0.72825 -0.49654 -0.49654 -0.33581 0.10588
|
|
1 1 Si 1S 0.05400 0.00000 0.00000 0.02577 0.02872
|
|
2 2S -0.07956 0.00000 0.00000 -0.03815 -0.04076
|
|
3 3S 0.21972 0.00000 0.00000 0.11006 0.13560
|
|
4 4S -0.12723 0.00000 0.00000 -0.06904 -0.02059
|
|
5 5S 0.27940 0.00000 0.00000 0.16627 0.61513
|
|
6 6S 0.37867 0.00000 0.00000 0.23247 -2.34185
|
|
7 7S 0.05707 0.00000 0.00000 0.26733 2.34855
|
|
8 8PX 0.00000 0.00000 -0.08592 0.00000 0.00000
|
|
9 8PY 0.00000 -0.08592 0.00000 0.00000 0.00000
|
|
10 8PZ 0.02324 0.00000 0.00000 -0.10453 0.00891
|
|
11 9PX 0.00000 0.00000 0.08369 0.00000 0.00000
|
|
12 9PY 0.00000 0.08369 0.00000 0.00000 0.00000
|
|
13 9PZ -0.02241 0.00000 0.00000 0.10223 -0.01152
|
|
14 10PX 0.00000 0.00000 0.01193 0.00000 0.00000
|
|
15 10PY 0.00000 0.01193 0.00000 0.00000 0.00000
|
|
16 10PZ -0.00215 0.00000 0.00000 0.01313 -0.02001
|
|
17 11PX 0.00000 0.00000 0.20821 0.00000 0.00000
|
|
18 11PY 0.00000 0.20821 0.00000 0.00000 0.00000
|
|
19 11PZ -0.05582 0.00000 0.00000 0.30146 0.07534
|
|
20 12PX 0.00000 0.00000 0.21279 0.00000 0.00000
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|
21 12PY 0.00000 0.21279 0.00000 0.00000 0.00000
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|
22 12PZ -0.04739 0.00000 0.00000 0.45258 0.79642
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|
23 13PX 0.00000 0.00000 0.02575 0.00000 0.00000
|
|
24 13PY 0.00000 0.02575 0.00000 0.00000 0.00000
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25 13PZ -0.01207 0.00000 0.00000 0.16136 -0.95058
|
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26 14D 0 -0.00810 0.00000 0.00000 0.07740 0.32521
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27 14D+1 0.00000 0.00000 -0.01905 0.00000 0.00000
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28 14D-1 0.00000 -0.01905 0.00000 0.00000 0.00000
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29 14D+2 0.00000 -0.03218 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 -0.03218 0.00000 0.00000
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|
31 15D 0 -0.02168 0.00000 0.00000 0.06594 0.23582
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32 15D+1 0.00000 0.00000 -0.03213 0.00000 0.00000
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33 15D-1 0.00000 -0.03213 0.00000 0.00000 0.00000
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34 15D+2 0.00000 -0.05381 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 -0.05381 0.00000 0.00000
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36 16D 0 -0.00798 0.00000 0.00000 0.01280 -0.01365
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37 16D+1 0.00000 0.00000 -0.01122 0.00000 0.00000
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38 16D-1 0.00000 -0.01122 0.00000 0.00000 0.00000
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|
39 16D+2 0.00000 -0.01740 0.00000 0.00000 0.00000
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|
40 16D-2 0.00000 0.00000 -0.01740 0.00000 0.00000
|
|
41 17D 0 -0.00306 0.00000 0.00000 0.00543 0.00577
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42 17D+1 0.00000 0.00000 -0.00527 0.00000 0.00000
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|
43 17D-1 0.00000 -0.00527 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 -0.00821 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.00821 0.00000 0.00000
|
|
46 18F 0 0.00302 0.00000 0.00000 0.00950 -0.14098
|
|
47 18F+1 0.00000 0.00000 -0.00134 0.00000 0.00000
|
|
48 18F-1 0.00000 -0.00134 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00573 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00573 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -0.00582 0.00000 0.00000 0.00785 0.26509
|
|
53 19F 0 0.00362 0.00000 0.00000 -0.00030 -0.03949
|
|
54 19F+1 0.00000 0.00000 -0.00194 0.00000 0.00000
|
|
55 19F-1 0.00000 -0.00194 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00626 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00626 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.00695 0.00000 0.00000 0.01290 0.05398
|
|
60 20F 0 0.00385 0.00000 0.00000 0.00181 -0.01149
|
|
61 20F+1 0.00000 0.00000 -0.00185 0.00000 0.00000
|
|
62 20F-1 0.00000 -0.00185 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00314 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00314 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 -0.00669 0.00000 0.00000 0.00111 0.02518
|
|
67 21G 0 0.00073 0.00000 0.00000 -0.00043 -0.00045
|
|
68 21G+1 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00118 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00132 0.00000 0.00000 -0.00229 -0.02621
|
|
74 21G+4 0.00000 0.00020 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.00020 0.00000 0.00000
|
|
76 22G 0 0.00005 0.00000 0.00000 0.00031 -0.00111
|
|
77 22G+1 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00053 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00020 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00188 0.00000 0.00000 -0.00075 -0.00502
|
|
83 22G+4 0.00000 0.00075 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.00075 0.00000 0.00000
|
|
85 23H 0 -0.00038 0.00000 0.00000 0.00064 -0.00019
|
|
86 23H+1 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
87 23H-1 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 -0.00035 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00001 0.00000 0.00000 -0.00007 0.00018
|
|
92 23H+4 0.00000 -0.00032 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.00042 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00042 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.02120 0.03839 0.00000 -0.00862 -0.00408
|
|
97 2S 0.04926 0.08803 0.00000 -0.02179 0.00320
|
|
98 3S 0.10470 0.19723 0.00000 -0.03726 -0.10505
|
|
99 4S 0.09881 0.22118 0.00000 -0.05264 1.64558
|
|
100 5S 0.01939 0.08192 0.00000 -0.06199 -1.75111
|
|
101 6PX 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
102 6PY -0.00059 -0.00081 0.00000 0.00010 -0.00330
|
|
103 6PZ 0.00014 0.00034 0.00000 0.00037 0.00047
|
|
104 7PX 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
105 7PY -0.00203 -0.00144 0.00000 0.00052 0.01246
|
|
106 7PZ 0.00052 0.00054 0.00000 0.00101 -0.00261
|
|
107 8PX 0.00000 0.00000 0.00366 0.00000 0.00000
|
|
108 8PY -0.01030 -0.01505 0.00000 -0.00055 -0.05535
|
|
109 8PZ 0.00248 0.00617 0.00000 0.00675 0.00912
|
|
110 9PX 0.00000 0.00000 0.00617 0.00000 0.00000
|
|
111 9PY -0.00960 -0.01934 0.00000 0.00076 -0.39384
|
|
112 9PZ 0.00147 0.00856 0.00000 0.01261 0.13061
|
|
113 10D 0 -0.00006 0.00006 0.00000 0.00009 -0.00088
|
|
114 10D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
115 10D-1 -0.00004 0.00001 0.00000 -0.00010 -0.00031
|
|
116 10D+2 -0.00011 0.00007 0.00000 0.00004 -0.00152
|
|
117 10D-2 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
118 11D 0 -0.00030 -0.00067 0.00000 0.00012 0.00445
|
|
119 11D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
120 11D-1 -0.00039 -0.00089 0.00000 -0.00033 0.00261
|
|
121 11D+2 -0.00059 -0.00141 0.00000 0.00003 0.00796
|
|
122 11D-2 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
123 12D 0 -0.00068 -0.00133 0.00000 0.00181 -0.02966
|
|
124 12D+1 0.00000 0.00000 0.00053 0.00000 0.00000
|
|
125 12D-1 -0.00043 -0.00330 0.00000 -0.00219 -0.03378
|
|
126 12D+2 -0.00131 -0.00391 0.00000 0.00081 -0.06159
|
|
127 12D-2 0.00000 0.00000 -0.00224 0.00000 0.00000
|
|
128 13F 0 -0.00001 0.00001 0.00000 -0.00002 0.00032
|
|
129 13F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
130 13F-1 0.00003 -0.00001 0.00000 -0.00001 -0.00016
|
|
131 13F+2 -0.00002 0.00000 0.00000 -0.00006 0.00080
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
134 13F-3 0.00003 -0.00001 0.00000 0.00002 -0.00035
|
|
135 14F 0 -0.00009 -0.00075 0.00000 0.00009 -0.00330
|
|
136 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 14F-1 -0.00002 0.00053 0.00000 -0.00040 0.00198
|
|
138 14F+2 -0.00012 -0.00096 0.00000 0.00017 -0.00595
|
|
139 14F-2 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
140 14F+3 0.00000 0.00000 -0.00019 0.00000 0.00000
|
|
141 14F-3 0.00013 0.00127 0.00000 -0.00041 0.00442
|
|
142 15G 0 0.00000 0.00001 0.00000 -0.00002 0.00001
|
|
143 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-1 0.00002 0.00012 0.00000 -0.00002 0.00030
|
|
145 15G+2 0.00000 0.00004 0.00000 -0.00003 0.00008
|
|
146 15G-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 15G-3 0.00002 0.00011 0.00000 -0.00002 0.00025
|
|
149 15G+4 0.00001 0.00014 0.00000 -0.00004 0.00024
|
|
150 15G-4 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
151 3 H 1S 0.02120 -0.01919 0.03324 -0.00862 -0.00408
|
|
152 2S 0.04926 -0.04402 0.07624 -0.02179 0.00320
|
|
153 3S 0.10470 -0.09861 0.17080 -0.03726 -0.10505
|
|
154 4S 0.09881 -0.11059 0.19155 -0.05264 1.64558
|
|
155 5S 0.01939 -0.04096 0.07095 -0.06199 -1.75111
|
|
156 6PX -0.00051 0.00045 -0.00056 0.00009 -0.00286
|
|
157 6PY 0.00030 -0.00004 0.00045 -0.00005 0.00165
|
|
158 6PZ 0.00014 -0.00017 0.00030 0.00037 0.00047
|
|
159 7PX -0.00176 0.00079 -0.00098 0.00045 0.01079
|
|
160 7PY 0.00102 -0.00007 0.00079 -0.00026 -0.00623
|
|
161 7PZ 0.00052 -0.00027 0.00047 0.00101 -0.00261
|
|
162 8PX -0.00892 0.00810 -0.01037 -0.00047 -0.04793
|
|
163 8PY 0.00515 -0.00102 0.00810 0.00027 0.02768
|
|
164 8PZ 0.00248 -0.00308 0.00534 0.00675 0.00912
|
|
165 9PX -0.00831 0.01104 -0.01296 0.00066 -0.34108
|
|
166 9PY 0.00480 -0.00021 0.01104 -0.00038 0.19692
|
|
167 9PZ 0.00147 -0.00428 0.00741 0.01261 0.13061
|
|
168 10D 0 -0.00006 -0.00003 0.00005 0.00009 -0.00088
|
|
169 10D+1 -0.00004 0.00000 0.00001 -0.00008 -0.00027
|
|
170 10D-1 0.00002 0.00001 0.00000 0.00005 0.00015
|
|
171 10D+2 0.00006 -0.00005 -0.00007 -0.00002 0.00076
|
|
172 10D-2 -0.00010 -0.00007 0.00003 0.00003 -0.00132
|
|
173 11D 0 -0.00030 0.00034 -0.00058 0.00012 0.00445
|
|
174 11D+1 -0.00034 0.00040 -0.00066 -0.00028 0.00226
|
|
175 11D-1 0.00020 -0.00020 0.00040 0.00016 -0.00131
|
|
176 11D+2 0.00030 -0.00044 0.00056 -0.00002 -0.00398
|
|
177 11D-2 -0.00051 0.00056 -0.00109 0.00003 0.00689
|
|
178 12D 0 -0.00068 0.00067 -0.00116 0.00181 -0.02966
|
|
179 12D+1 -0.00038 0.00166 -0.00235 -0.00190 -0.02925
|
|
180 12D-1 0.00022 -0.00043 0.00166 0.00110 0.01689
|
|
181 12D+2 0.00065 -0.00266 0.00072 -0.00040 0.03079
|
|
182 12D-2 -0.00113 0.00072 -0.00349 0.00070 -0.05334
|
|
183 13F 0 -0.00001 0.00000 0.00000 -0.00002 0.00032
|
|
184 13F+1 0.00003 0.00000 -0.00001 -0.00001 -0.00014
|
|
185 13F-1 -0.00002 -0.00001 0.00000 0.00000 0.00008
|
|
186 13F+2 0.00001 0.00000 0.00000 0.00003 -0.00040
|
|
187 13F-2 -0.00002 0.00000 0.00000 -0.00005 0.00069
|
|
188 13F+3 0.00000 0.00002 0.00001 0.00000 0.00000
|
|
189 13F-3 0.00003 0.00001 -0.00001 0.00002 -0.00035
|
|
190 14F 0 -0.00009 0.00038 -0.00065 0.00009 -0.00330
|
|
191 14F+1 -0.00002 -0.00023 0.00039 -0.00034 0.00172
|
|
192 14F-1 0.00001 0.00013 -0.00023 0.00020 -0.00099
|
|
193 14F+2 0.00006 -0.00032 0.00037 -0.00009 0.00298
|
|
194 14F-2 -0.00010 0.00037 -0.00075 0.00015 -0.00516
|
|
195 14F+3 0.00000 0.00016 0.00009 0.00000 0.00000
|
|
196 14F-3 0.00013 -0.00063 0.00110 -0.00041 0.00442
|
|
197 15G 0 0.00000 -0.00001 0.00001 -0.00002 0.00001
|
|
198 15G+1 0.00002 -0.00005 0.00009 -0.00002 0.00026
|
|
199 15G-1 -0.00001 0.00003 -0.00005 0.00001 -0.00015
|
|
200 15G+2 0.00000 0.00001 -0.00001 0.00001 -0.00004
|
|
201 15G-2 0.00000 -0.00001 0.00003 -0.00002 0.00007
|
|
202 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 15G-3 0.00002 -0.00006 0.00010 -0.00002 0.00025
|
|
204 15G+4 0.00000 0.00002 -0.00006 0.00002 -0.00012
|
|
205 15G-4 -0.00001 0.00006 -0.00010 0.00004 -0.00021
|
|
206 4 H 1S 0.02120 -0.01919 -0.03324 -0.00862 -0.00408
|
|
207 2S 0.04926 -0.04402 -0.07624 -0.02179 0.00320
|
|
208 3S 0.10470 -0.09861 -0.17080 -0.03726 -0.10505
|
|
209 4S 0.09881 -0.11059 -0.19155 -0.05264 1.64558
|
|
210 5S 0.01939 -0.04096 -0.07095 -0.06199 -1.75111
|
|
211 6PX 0.00051 -0.00045 -0.00056 -0.00009 0.00286
|
|
212 6PY 0.00030 -0.00004 -0.00045 -0.00005 0.00165
|
|
213 6PZ 0.00014 -0.00017 -0.00030 0.00037 0.00047
|
|
214 7PX 0.00176 -0.00079 -0.00098 -0.00045 -0.01079
|
|
215 7PY 0.00102 -0.00007 -0.00079 -0.00026 -0.00623
|
|
216 7PZ 0.00052 -0.00027 -0.00047 0.00101 -0.00261
|
|
217 8PX 0.00892 -0.00810 -0.01037 0.00047 0.04793
|
|
218 8PY 0.00515 -0.00102 -0.00810 0.00027 0.02768
|
|
219 8PZ 0.00248 -0.00308 -0.00534 0.00675 0.00912
|
|
220 9PX 0.00831 -0.01104 -0.01296 -0.00066 0.34108
|
|
221 9PY 0.00480 -0.00021 -0.01104 -0.00038 0.19692
|
|
222 9PZ 0.00147 -0.00428 -0.00741 0.01261 0.13061
|
|
223 10D 0 -0.00006 -0.00003 -0.00005 0.00009 -0.00088
|
|
224 10D+1 0.00004 0.00000 0.00001 0.00008 0.00027
|
|
225 10D-1 0.00002 0.00001 0.00000 0.00005 0.00015
|
|
226 10D+2 0.00006 -0.00005 0.00007 -0.00002 0.00076
|
|
227 10D-2 0.00010 0.00007 0.00003 -0.00003 0.00132
|
|
228 11D 0 -0.00030 0.00034 0.00058 0.00012 0.00445
|
|
229 11D+1 0.00034 -0.00040 -0.00066 0.00028 -0.00226
|
|
230 11D-1 0.00020 -0.00020 -0.00040 0.00016 -0.00131
|
|
231 11D+2 0.00030 -0.00044 -0.00056 -0.00002 -0.00398
|
|
232 11D-2 0.00051 -0.00056 -0.00109 -0.00003 -0.00689
|
|
233 12D 0 -0.00068 0.00067 0.00116 0.00181 -0.02966
|
|
234 12D+1 0.00038 -0.00166 -0.00235 0.00190 0.02925
|
|
235 12D-1 0.00022 -0.00043 -0.00166 0.00110 0.01689
|
|
236 12D+2 0.00065 -0.00266 -0.00072 -0.00040 0.03079
|
|
237 12D-2 0.00113 -0.00072 -0.00349 -0.00070 0.05334
|
|
238 13F 0 -0.00001 0.00000 0.00000 -0.00002 0.00032
|
|
239 13F+1 -0.00003 0.00000 -0.00001 0.00001 0.00014
|
|
240 13F-1 -0.00002 -0.00001 0.00000 0.00000 0.00008
|
|
241 13F+2 0.00001 0.00000 0.00000 0.00003 -0.00040
|
|
242 13F-2 0.00002 0.00000 0.00000 0.00005 -0.00069
|
|
243 13F+3 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
244 13F-3 0.00003 0.00001 0.00001 0.00002 -0.00035
|
|
245 14F 0 -0.00009 0.00038 0.00065 0.00009 -0.00330
|
|
246 14F+1 0.00002 0.00023 0.00039 0.00034 -0.00172
|
|
247 14F-1 0.00001 0.00013 0.00023 0.00020 -0.00099
|
|
248 14F+2 0.00006 -0.00032 -0.00037 -0.00009 0.00298
|
|
249 14F-2 0.00010 -0.00037 -0.00075 -0.00015 0.00516
|
|
250 14F+3 0.00000 -0.00016 0.00009 0.00000 0.00000
|
|
251 14F-3 0.00013 -0.00063 -0.00110 -0.00041 0.00442
|
|
252 15G 0 0.00000 -0.00001 -0.00001 -0.00002 0.00001
|
|
253 15G+1 -0.00002 0.00005 0.00009 0.00002 -0.00026
|
|
254 15G-1 -0.00001 0.00003 0.00005 0.00001 -0.00015
|
|
255 15G+2 0.00000 0.00001 0.00001 0.00001 -0.00004
|
|
256 15G-2 0.00000 0.00001 0.00003 0.00002 -0.00007
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00002 -0.00006 -0.00010 -0.00002 0.00025
|
|
259 15G+4 0.00000 0.00002 0.00006 0.00002 -0.00012
|
|
260 15G-4 0.00001 -0.00006 -0.00010 -0.00004 0.00021
|
|
11 12 13 14 15
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.11193 0.11193 0.15569 0.17293 0.17293
|
|
1 1 Si 1S 0.00000 0.00000 0.00080 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00089 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00330 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.07034 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.87301 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -2.22051 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 2.95185 0.00000 0.00000
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260 15G-4 -0.00017 -0.00004 -0.00038 -0.00031 -0.00013
|
|
16 17 18 19 20
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.20507 0.26137 0.26137 0.29994 0.29994
|
|
1 1 Si 1S -0.00602 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00076 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.05175 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.11457 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.02136 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.93340 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 5.61059 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.00088 0.00000 0.00000 -0.04796
|
|
9 8PY 0.00000 0.00000 -0.00088 -0.04796 0.00000
|
|
10 8PZ 0.05054 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00176 0.00000 0.00000 0.05014
|
|
12 9PY 0.00000 0.00000 0.00176 0.05014 0.00000
|
|
13 9PZ -0.07103 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00551 0.00000 0.00000 0.01638
|
|
15 10PY 0.00000 0.00000 0.00551 0.01638 0.00000
|
|
16 10PZ -0.04857 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 -0.02458 0.00000 0.00000 0.04980
|
|
18 11PY 0.00000 0.00000 -0.02458 0.04980 0.00000
|
|
19 11PZ -0.05945 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 -0.30560 0.00000 0.00000 -2.29161
|
|
21 12PY 0.00000 0.00000 -0.30560 -2.29161 0.00000
|
|
22 12PZ -2.01329 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 -0.26624 0.00000 0.00000 -3.30779
|
|
24 13PY 0.00000 0.00000 -0.26624 -3.30779 0.00000
|
|
25 13PZ 0.26615 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 -0.21940 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 -0.82458 0.00000 0.00000 1.52094
|
|
28 14D-1 0.00000 0.00000 -0.82458 1.52094 0.00000
|
|
29 14D+2 0.00000 0.00000 0.91384 2.27188 0.00000
|
|
30 14D-2 0.00000 0.91384 0.00000 0.00000 2.27188
|
|
31 15D 0 -0.04335 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.03064 0.00000 0.00000 0.12168
|
|
33 15D-1 0.00000 0.00000 0.03064 0.12168 0.00000
|
|
34 15D+2 0.00000 0.00000 0.03887 0.17197 0.00000
|
|
35 15D-2 0.00000 0.03887 0.00000 0.00000 0.17197
|
|
36 16D 0 0.02656 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.07621 0.00000 0.00000 0.03947
|
|
38 16D-1 0.00000 0.00000 -0.07621 0.03947 0.00000
|
|
39 16D+2 0.00000 0.00000 0.04975 0.05097 0.00000
|
|
40 16D-2 0.00000 0.04975 0.00000 0.00000 0.05097
|
|
41 17D 0 0.00719 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.00615 0.00000 0.00000 0.00940
|
|
43 17D-1 0.00000 0.00000 -0.00615 0.00940 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00545 0.01330 0.00000
|
|
45 17D-2 0.00000 0.00545 0.00000 0.00000 0.01330
|
|
46 18F 0 0.23236 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.12062 0.00000 0.00000 0.14856
|
|
48 18F-1 0.00000 0.00000 0.12062 0.14856 0.00000
|
|
49 18F+2 0.00000 0.00000 -0.02946 -0.51228 0.00000
|
|
50 18F-2 0.00000 -0.02946 0.00000 0.00000 -0.51228
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -0.37734 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.02169 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.02231 0.00000 0.00000 -0.03811
|
|
55 19F-1 0.00000 0.00000 0.02231 -0.03811 0.00000
|
|
56 19F+2 0.00000 0.00000 0.01969 0.03712 0.00000
|
|
57 19F-2 0.00000 0.01969 0.00000 0.00000 0.03712
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.08347 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.01029 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 -0.00059 0.00000 0.00000 0.00926
|
|
62 20F-1 0.00000 0.00000 -0.00059 0.00926 0.00000
|
|
63 20F+2 0.00000 0.00000 -0.00520 -0.01562 0.00000
|
|
64 20F-2 0.00000 -0.00520 0.00000 0.00000 -0.01562
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 -0.02994 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 -0.05037 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.01515 0.00000 0.00000 -0.03989
|
|
69 21G-1 0.00000 0.00000 0.01515 -0.03989 0.00000
|
|
70 21G+2 0.00000 0.00000 -0.06178 0.01454 0.00000
|
|
71 21G-2 0.00000 -0.06178 0.00000 0.00000 0.01454
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.05195 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.01685 0.01071 0.00000
|
|
75 21G-4 0.00000 -0.01685 0.00000 0.00000 -0.01071
|
|
76 22G 0 -0.00471 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.00413 0.00000 0.00000 0.01494
|
|
78 22G-1 0.00000 0.00000 -0.00413 0.01494 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00952 0.00200 0.00000
|
|
80 22G-2 0.00000 0.00952 0.00000 0.00000 0.00200
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 -0.00403 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 -0.00478 0.00681 0.00000
|
|
84 22G-4 0.00000 0.00478 0.00000 0.00000 -0.00681
|
|
85 23H 0 0.00704 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.00653 0.00000 0.00000 0.00399
|
|
87 23H-1 0.00000 0.00000 -0.00653 0.00399 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00164 -0.00420 0.00000
|
|
89 23H-2 0.00000 0.00164 0.00000 0.00000 -0.00420
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.02157 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.00387 -0.00766 0.00000
|
|
93 23H-4 0.00000 0.00387 0.00000 0.00000 0.00766
|
|
94 23H+5 0.00000 0.00463 0.00000 0.00000 -0.00763
|
|
95 23H-5 0.00000 0.00000 -0.00463 0.00763 0.00000
|
|
96 2 H 1S -0.00705 0.00000 -0.00043 -0.01368 0.00000
|
|
97 2S -0.01411 0.00000 -0.00721 -0.06840 0.00000
|
|
98 3S 0.03776 0.00000 0.00004 -0.10562 0.00000
|
|
99 4S -1.67591 0.00000 0.41085 2.70019 0.00000
|
|
100 5S -1.27439 0.00000 0.30276 4.06469 0.00000
|
|
101 6PX 0.00000 0.00103 0.00000 0.00000 0.00084
|
|
102 6PY -0.00024 0.00000 0.00013 0.00489 0.00000
|
|
103 6PZ 0.00199 0.00000 -0.00030 -0.00182 0.00000
|
|
104 7PX 0.00000 0.00142 0.00000 0.00000 0.00113
|
|
105 7PY -0.00098 0.00000 -0.00222 -0.02526 0.00000
|
|
106 7PZ -0.01350 0.00000 -0.00535 0.01201 0.00000
|
|
107 8PX 0.00000 0.02133 0.00000 0.00000 0.02116
|
|
108 8PY -0.02856 0.00000 0.00021 0.13419 0.00000
|
|
109 8PZ 0.04697 0.00000 -0.00706 -0.04655 0.00000
|
|
110 9PX 0.00000 -0.12893 0.00000 0.00000 -0.14991
|
|
111 9PY 0.52128 0.00000 -0.05960 -1.01382 0.00000
|
|
112 9PZ -0.12236 0.00000 0.19754 0.21219 0.00000
|
|
113 10D 0 0.00163 0.00000 0.00217 -0.00124 0.00000
|
|
114 10D+1 0.00000 -0.00019 0.00000 0.00000 -0.00056
|
|
115 10D-1 -0.00062 0.00000 -0.00284 -0.00014 0.00000
|
|
116 10D+2 0.00208 0.00000 0.00099 -0.00237 0.00000
|
|
117 10D-2 0.00000 0.00324 0.00000 0.00000 0.00170
|
|
118 11D 0 -0.00887 0.00000 -0.00991 0.00767 0.00000
|
|
119 11D+1 0.00000 0.00078 0.00000 0.00000 0.00323
|
|
120 11D-1 0.00238 0.00000 0.01306 0.00226 0.00000
|
|
121 11D+2 -0.01237 0.00000 -0.00412 0.01410 0.00000
|
|
122 11D-2 0.00000 -0.01441 0.00000 0.00000 -0.00879
|
|
123 12D 0 0.05234 0.00000 0.02537 -0.03543 0.00000
|
|
124 12D+1 0.00000 -0.00992 0.00000 0.00000 -0.00340
|
|
125 12D-1 -0.01561 0.00000 -0.05200 -0.00500 0.00000
|
|
126 12D+2 0.06954 0.00000 0.00917 -0.04736 0.00000
|
|
127 12D-2 0.00000 0.03587 0.00000 0.00000 0.02072
|
|
128 13F 0 -0.00042 0.00000 0.00006 0.00145 0.00000
|
|
129 13F+1 0.00000 0.00020 0.00000 0.00000 0.00022
|
|
130 13F-1 0.00087 0.00000 -0.00085 -0.00058 0.00000
|
|
131 13F+2 -0.00098 0.00000 -0.00057 0.00089 0.00000
|
|
132 13F-2 0.00000 0.00002 0.00000 0.00000 0.00025
|
|
133 13F+3 0.00000 0.00116 0.00000 0.00000 0.00035
|
|
134 13F-3 0.00114 0.00000 -0.00028 -0.00126 0.00000
|
|
135 14F 0 0.00195 0.00000 -0.00115 -0.00591 0.00000
|
|
136 14F+1 0.00000 -0.00126 0.00000 0.00000 -0.00091
|
|
137 14F-1 -0.00733 0.00000 0.00411 0.00327 0.00000
|
|
138 14F+2 0.00393 0.00000 0.00162 -0.00285 0.00000
|
|
139 14F-2 0.00000 0.00067 0.00000 0.00000 -0.00163
|
|
140 14F+3 0.00000 -0.00584 0.00000 0.00000 -0.00151
|
|
141 14F-3 -0.00829 0.00000 0.00155 0.00423 0.00000
|
|
142 15G 0 -0.00003 0.00000 0.00007 0.00009 0.00000
|
|
143 15G+1 0.00000 0.00002 0.00000 0.00000 0.00003
|
|
144 15G-1 -0.00025 0.00000 0.00009 0.00001 0.00000
|
|
145 15G+2 -0.00018 0.00000 0.00018 0.00006 0.00000
|
|
146 15G-2 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
147 15G+3 0.00000 0.00002 0.00000 0.00000 0.00001
|
|
148 15G-3 -0.00017 0.00000 -0.00001 -0.00002 0.00000
|
|
149 15G+4 -0.00043 0.00000 0.00008 -0.00008 0.00000
|
|
150 15G-4 0.00000 0.00015 0.00000 0.00000 -0.00023
|
|
151 3 H 1S -0.00705 -0.00037 0.00022 0.00684 -0.01185
|
|
152 2S -0.01411 -0.00625 0.00361 0.03420 -0.05923
|
|
153 3S 0.03776 0.00004 -0.00002 0.05281 -0.09147
|
|
154 4S -1.67591 0.35580 -0.20542 -1.35010 2.33843
|
|
155 5S -1.27439 0.26220 -0.15138 -2.03235 3.52013
|
|
156 6PX -0.00021 0.00036 0.00039 -0.00176 0.00388
|
|
157 6PY 0.00012 0.00039 0.00081 0.00185 -0.00176
|
|
158 6PZ 0.00199 -0.00026 0.00015 0.00091 -0.00157
|
|
159 7PX -0.00085 -0.00131 0.00158 0.01143 -0.01866
|
|
160 7PY 0.00049 0.00158 0.00051 -0.00547 0.01143
|
|
161 7PZ -0.01350 -0.00463 0.00267 -0.00600 0.01040
|
|
162 8PX -0.02473 0.00549 0.00915 -0.04894 0.10593
|
|
163 8PY 0.01428 0.00915 0.01605 0.04942 -0.04894
|
|
164 8PZ 0.04697 -0.00612 0.00353 0.02327 -0.04031
|
|
165 9PX 0.45144 -0.07693 -0.03002 0.37408 -0.79784
|
|
166 9PY -0.26064 -0.03002 -0.11160 -0.36589 0.37408
|
|
167 9PZ -0.12236 0.17107 -0.09877 -0.10610 0.18377
|
|
168 10D 0 0.00163 0.00188 -0.00109 0.00062 -0.00108
|
|
169 10D+1 -0.00054 -0.00218 0.00115 -0.00018 -0.00025
|
|
170 10D-1 0.00031 0.00115 -0.00085 -0.00046 -0.00018
|
|
171 10D+2 -0.00104 0.00098 0.00268 0.00068 0.00176
|
|
172 10D-2 0.00180 0.00155 0.00098 0.00176 -0.00135
|
|
173 11D 0 -0.00887 -0.00858 0.00496 -0.00384 0.00665
|
|
174 11D+1 0.00206 0.00999 -0.00532 0.00042 0.00250
|
|
175 11D-1 -0.00119 -0.00532 0.00385 0.00299 0.00042
|
|
176 11D+2 0.00618 -0.00445 -0.01184 -0.00307 -0.00991
|
|
177 11D-2 -0.01071 -0.00670 -0.00445 -0.00991 0.00838
|
|
178 12D 0 0.05234 0.02197 -0.01269 0.01771 -0.03068
|
|
179 12D+1 -0.01352 -0.04148 0.01822 0.00070 -0.00460
|
|
180 12D-1 0.00781 0.01822 -0.02044 -0.00380 0.00070
|
|
181 12D+2 -0.03477 0.01156 0.02919 0.00370 0.02948
|
|
182 12D-2 0.06023 0.01584 0.01156 0.02948 -0.03034
|
|
183 13F 0 -0.00042 0.00005 -0.00003 -0.00073 0.00126
|
|
184 13F+1 0.00075 -0.00059 0.00046 0.00035 -0.00038
|
|
185 13F-1 -0.00043 0.00046 -0.00006 0.00002 0.00035
|
|
186 13F+2 0.00049 0.00025 -0.00013 0.00041 -0.00028
|
|
187 13F-2 -0.00085 -0.00042 0.00025 -0.00028 0.00073
|
|
188 13F+3 0.00000 -0.00058 -0.00100 -0.00030 -0.00018
|
|
189 13F-3 0.00114 -0.00024 0.00014 0.00063 -0.00110
|
|
190 14F 0 0.00195 -0.00100 0.00058 0.00295 -0.00512
|
|
191 14F+1 -0.00635 0.00277 -0.00233 -0.00181 0.00223
|
|
192 14F-1 0.00366 -0.00233 0.00008 0.00014 -0.00181
|
|
193 14F+2 -0.00196 -0.00041 0.00091 -0.00193 0.00053
|
|
194 14F-2 0.00340 0.00138 -0.00041 0.00053 -0.00254
|
|
195 14F+3 0.00000 0.00292 0.00506 0.00131 0.00076
|
|
196 14F-3 -0.00829 0.00134 -0.00077 -0.00211 0.00366
|
|
197 15G 0 -0.00003 0.00006 -0.00004 -0.00004 0.00008
|
|
198 15G+1 -0.00021 0.00007 -0.00003 0.00001 0.00002
|
|
199 15G-1 0.00012 -0.00003 0.00004 0.00003 0.00001
|
|
200 15G+2 0.00009 -0.00008 0.00005 -0.00003 -0.00005
|
|
201 15G-2 -0.00016 0.00013 -0.00008 -0.00005 0.00003
|
|
202 15G+3 0.00000 -0.00001 -0.00002 -0.00001 0.00000
|
|
203 15G-3 -0.00017 -0.00001 0.00000 0.00001 -0.00002
|
|
204 15G+4 0.00021 -0.00010 -0.00009 0.00016 0.00013
|
|
205 15G-4 0.00037 -0.00002 0.00010 -0.00013 0.00000
|
|
206 4 H 1S -0.00705 0.00037 0.00022 0.00684 0.01185
|
|
207 2S -0.01411 0.00625 0.00361 0.03420 0.05923
|
|
208 3S 0.03776 -0.00004 -0.00002 0.05281 0.09147
|
|
209 4S -1.67591 -0.35580 -0.20542 -1.35010 -2.33843
|
|
210 5S -1.27439 -0.26220 -0.15138 -2.03235 -3.52013
|
|
211 6PX 0.00021 0.00036 -0.00039 0.00176 0.00388
|
|
212 6PY 0.00012 -0.00039 0.00081 0.00185 0.00176
|
|
213 6PZ 0.00199 0.00026 0.00015 0.00091 0.00157
|
|
214 7PX 0.00085 -0.00131 -0.00158 -0.01143 -0.01866
|
|
215 7PY 0.00049 -0.00158 0.00051 -0.00547 -0.01143
|
|
216 7PZ -0.01350 0.00463 0.00267 -0.00600 -0.01040
|
|
217 8PX 0.02473 0.00549 -0.00915 0.04894 0.10593
|
|
218 8PY 0.01428 -0.00915 0.01605 0.04942 0.04894
|
|
219 8PZ 0.04697 0.00612 0.00353 0.02327 0.04031
|
|
220 9PX -0.45144 -0.07693 0.03002 -0.37408 -0.79784
|
|
221 9PY -0.26064 0.03002 -0.11160 -0.36589 -0.37408
|
|
222 9PZ -0.12236 -0.17107 -0.09877 -0.10610 -0.18377
|
|
223 10D 0 0.00163 -0.00188 -0.00109 0.00062 0.00108
|
|
224 10D+1 0.00054 -0.00218 -0.00115 0.00018 -0.00025
|
|
225 10D-1 0.00031 -0.00115 -0.00085 -0.00046 0.00018
|
|
226 10D+2 -0.00104 -0.00098 0.00268 0.00068 -0.00176
|
|
227 10D-2 -0.00180 0.00155 -0.00098 -0.00176 -0.00135
|
|
228 11D 0 -0.00887 0.00858 0.00496 -0.00384 -0.00665
|
|
229 11D+1 -0.00206 0.00999 0.00532 -0.00042 0.00250
|
|
230 11D-1 -0.00119 0.00532 0.00385 0.00299 -0.00042
|
|
231 11D+2 0.00618 0.00445 -0.01184 -0.00307 0.00991
|
|
232 11D-2 0.01071 -0.00670 0.00445 0.00991 0.00838
|
|
233 12D 0 0.05234 -0.02197 -0.01269 0.01771 0.03068
|
|
234 12D+1 0.01352 -0.04148 -0.01822 -0.00070 -0.00460
|
|
235 12D-1 0.00781 -0.01822 -0.02044 -0.00380 -0.00070
|
|
236 12D+2 -0.03477 -0.01156 0.02919 0.00370 -0.02948
|
|
237 12D-2 -0.06023 0.01584 -0.01156 -0.02948 -0.03034
|
|
238 13F 0 -0.00042 -0.00005 -0.00003 -0.00073 -0.00126
|
|
239 13F+1 -0.00075 -0.00059 -0.00046 -0.00035 -0.00038
|
|
240 13F-1 -0.00043 -0.00046 -0.00006 0.00002 -0.00035
|
|
241 13F+2 0.00049 -0.00025 -0.00013 0.00041 0.00028
|
|
242 13F-2 0.00085 -0.00042 -0.00025 0.00028 0.00073
|
|
243 13F+3 0.00000 -0.00058 0.00100 0.00030 -0.00018
|
|
244 13F-3 0.00114 0.00024 0.00014 0.00063 0.00110
|
|
245 14F 0 0.00195 0.00100 0.00058 0.00295 0.00512
|
|
246 14F+1 0.00635 0.00277 0.00233 0.00181 0.00223
|
|
247 14F-1 0.00366 0.00233 0.00008 0.00014 0.00181
|
|
248 14F+2 -0.00196 0.00041 0.00091 -0.00193 -0.00053
|
|
249 14F-2 -0.00340 0.00138 0.00041 -0.00053 -0.00254
|
|
250 14F+3 0.00000 0.00292 -0.00506 -0.00131 0.00076
|
|
251 14F-3 -0.00829 -0.00134 -0.00077 -0.00211 -0.00366
|
|
252 15G 0 -0.00003 -0.00006 -0.00004 -0.00004 -0.00008
|
|
253 15G+1 0.00021 0.00007 0.00003 -0.00001 0.00002
|
|
254 15G-1 0.00012 0.00003 0.00004 0.00003 -0.00001
|
|
255 15G+2 0.00009 0.00008 0.00005 -0.00003 0.00005
|
|
256 15G-2 0.00016 0.00013 0.00008 0.00005 0.00003
|
|
257 15G+3 0.00000 -0.00001 0.00002 0.00001 0.00000
|
|
258 15G-3 -0.00017 0.00001 0.00000 0.00001 0.00002
|
|
259 15G+4 0.00021 0.00010 -0.00009 0.00016 -0.00013
|
|
260 15G-4 -0.00037 -0.00002 -0.00010 0.00013 0.00000
|
|
21 22 23 24 25
|
|
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 0.32281 0.36949 0.45573 0.45573 0.55273
|
|
1 1 Si 1S -0.02284 0.03658 0.00000 0.00000 0.00000
|
|
2 2S 0.03155 -0.05289 0.00000 0.00000 0.00000
|
|
3 3S -0.11154 0.16477 0.00000 0.00000 0.00000
|
|
4 4S 0.01439 -0.05176 0.00000 0.00000 0.00000
|
|
5 5S -1.05836 -2.86610 0.00000 0.00000 0.00000
|
|
6 6S 3.47324 12.91971 0.00000 0.00000 0.00000
|
|
7 7S 11.85516 0.32319 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.06044 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.06044 0.00000
|
|
10 8PZ -0.01429 0.03178 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00302 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00302 0.00000
|
|
13 9PZ 0.02423 0.00616 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.26787 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.26787 0.00000
|
|
16 10PZ 0.03747 0.11404 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 -1.23790 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -1.23790 0.00000
|
|
19 11PZ -0.11605 -0.40572 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 -11.96652 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -11.96652 0.00000
|
|
22 12PZ -1.87303 -3.41480 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 -0.92577 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 -0.92577 0.00000
|
|
25 13PZ -1.69615 0.33458 0.00000 0.00000 0.00000
|
|
26 14D 0 -2.27659 -2.20851 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 3.53546 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 3.53546 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 5.71774 0.00000
|
|
30 14D-2 0.00000 0.00000 5.71774 0.00000 0.00000
|
|
31 15D 0 -0.31885 -0.82990 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.98900 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.98900 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 1.58767 0.00000
|
|
35 15D-2 0.00000 0.00000 1.58767 0.00000 0.00000
|
|
36 16D 0 -0.04059 0.08731 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.05746 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.05746 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 -0.09525 0.00000
|
|
40 16D-2 0.00000 0.00000 -0.09525 0.00000 0.00000
|
|
41 17D 0 -0.01347 -0.01171 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00249 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00249 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00302 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00302 0.00000 0.00000
|
|
46 18F 0 0.45883 0.46999 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.31152 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.31152 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 -1.04854 0.00000
|
|
50 18F-2 0.00000 0.00000 -1.04854 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.55205
|
|
52 18F-3 -0.95521 -0.95070 0.00000 0.00000 0.00000
|
|
53 19F 0 0.03478 0.32409 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.15964 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.15964 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 -0.38495 0.00000
|
|
57 19F-2 0.00000 0.00000 -0.38495 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.87428
|
|
59 19F-3 -0.07272 -0.63565 0.00000 0.00000 0.00000
|
|
60 20F 0 0.01124 -0.01129 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.01274 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.01274 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 -0.02524 0.00000
|
|
64 20F-2 0.00000 0.00000 -0.02524 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.13730
|
|
66 20F-3 -0.02440 0.01669 0.00000 0.00000 0.00000
|
|
67 21G 0 0.05089 0.07569 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.17169 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 -0.17169 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 -0.02062 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.02062 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 -0.25704
|
|
73 21G-3 0.08048 0.22193 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 -0.06817 0.00000
|
|
75 21G-4 0.00000 0.00000 0.06817 0.00000 0.00000
|
|
76 22G 0 -0.00796 0.00574 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.02092 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 -0.02092 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 -0.01081 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.01081 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 -0.02647
|
|
82 22G-3 -0.01236 0.02082 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 -0.03298 0.00000
|
|
84 22G-4 0.00000 0.00000 0.03298 0.00000 0.00000
|
|
85 23H 0 -0.00084 -0.03002 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.01201 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.01201 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.02664 0.00000
|
|
89 23H-2 0.00000 0.00000 0.02664 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00447
|
|
91 23H-3 0.00682 0.02069 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.01289 0.00000
|
|
93 23H-4 0.00000 0.00000 -0.01289 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.03319 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 -0.03319 0.00000
|
|
96 2 H 1S 0.00388 -0.01779 0.00000 0.01360 0.00000
|
|
97 2S 0.05239 0.00760 0.00000 -0.03371 0.00000
|
|
98 3S -0.04949 -0.45211 0.00000 0.08820 0.00000
|
|
99 4S -3.28054 -5.89707 0.00000 14.21144 0.00000
|
|
100 5S -3.32121 0.91844 0.00000 0.17868 0.00000
|
|
101 6PX 0.00000 0.00000 0.00278 0.00000 0.00049
|
|
102 6PY -0.00235 0.00645 0.00000 -0.00880 0.00000
|
|
103 6PZ 0.00108 -0.00207 0.00000 0.00322 0.00000
|
|
104 7PX 0.00000 0.00000 -0.01493 0.00000 0.00486
|
|
105 7PY 0.01345 -0.04520 0.00000 0.06275 0.00000
|
|
106 7PZ -0.00208 0.01483 0.00000 -0.02274 0.00000
|
|
107 8PX 0.00000 0.00000 0.04897 0.00000 0.03629
|
|
108 8PY -0.04947 0.25071 0.00000 -0.30956 0.00000
|
|
109 8PZ 0.02305 -0.08084 0.00000 0.10676 0.00000
|
|
110 9PX 0.00000 0.00000 -0.55333 0.00000 0.73450
|
|
111 9PY 1.11364 1.41882 0.00000 -3.49468 0.00000
|
|
112 9PZ -0.45810 -0.61086 0.00000 0.83585 0.00000
|
|
113 10D 0 0.00041 0.00023 0.00000 -0.00080 0.00000
|
|
114 10D+1 0.00000 0.00000 -0.00083 0.00000 0.00045
|
|
115 10D-1 0.00222 0.00126 0.00000 0.00001 0.00000
|
|
116 10D+2 0.00160 0.00143 0.00000 -0.00254 0.00000
|
|
117 10D-2 0.00000 0.00000 0.00083 0.00000 -0.00129
|
|
118 11D 0 -0.00302 -0.00152 0.00000 0.00760 0.00000
|
|
119 11D+1 0.00000 0.00000 0.00506 0.00000 -0.00336
|
|
120 11D-1 -0.01223 -0.00688 0.00000 0.00411 0.00000
|
|
121 11D+2 -0.00926 -0.00692 0.00000 0.01911 0.00000
|
|
122 11D-2 0.00000 0.00000 -0.00412 0.00000 0.01585
|
|
123 12D 0 0.02632 0.05224 0.00000 -0.20693 0.00000
|
|
124 12D+1 0.00000 0.00000 -0.03024 0.00000 0.05558
|
|
125 12D-1 0.06989 0.14252 0.00000 -0.21422 0.00000
|
|
126 12D+2 0.07502 0.15662 0.00000 -0.40639 0.00000
|
|
127 12D-2 0.00000 0.00000 0.07521 0.00000 -0.24053
|
|
128 13F 0 -0.00058 -0.00036 0.00000 0.00310 0.00000
|
|
129 13F+1 0.00000 0.00000 0.00010 0.00000 0.00186
|
|
130 13F-1 0.00079 -0.00118 0.00000 -0.00261 0.00000
|
|
131 13F+2 -0.00104 -0.00039 0.00000 0.00208 0.00000
|
|
132 13F-2 0.00000 0.00000 -0.00144 0.00000 0.00349
|
|
133 13F+3 0.00000 0.00000 -0.00225 0.00000 0.00800
|
|
134 13F-3 0.00119 -0.00058 0.00000 -0.00419 0.00000
|
|
135 14F 0 0.00437 0.00831 0.00000 -0.02773 0.00000
|
|
136 14F+1 0.00000 0.00000 -0.00034 0.00000 -0.01157
|
|
137 14F-1 -0.00378 0.00516 0.00000 0.02544 0.00000
|
|
138 14F+2 0.00683 0.01024 0.00000 -0.02843 0.00000
|
|
139 14F-2 0.00000 0.00000 0.01111 0.00000 -0.02210
|
|
140 14F+3 0.00000 0.00000 0.01644 0.00000 -0.05163
|
|
141 14F-3 -0.00740 -0.00276 0.00000 0.04442 0.00000
|
|
142 15G 0 0.00008 0.00016 0.00000 0.00026 0.00000
|
|
143 15G+1 0.00000 0.00000 0.00006 0.00000 -0.00015
|
|
144 15G-1 -0.00030 -0.00068 0.00000 0.00125 0.00000
|
|
145 15G+2 -0.00001 0.00003 0.00000 0.00038 0.00000
|
|
146 15G-2 0.00000 0.00000 0.00039 0.00000 0.00023
|
|
147 15G+3 0.00000 0.00000 0.00045 0.00000 0.00004
|
|
148 15G-3 -0.00018 -0.00019 0.00000 0.00161 0.00000
|
|
149 15G+4 -0.00023 0.00012 0.00000 0.00160 0.00000
|
|
150 15G-4 0.00000 0.00000 -0.00009 0.00000 0.00045
|
|
151 3 H 1S 0.00388 -0.01779 0.01177 -0.00680 0.00000
|
|
152 2S 0.05239 0.00760 -0.02919 0.01685 0.00000
|
|
153 3S -0.04949 -0.45211 0.07639 -0.04410 0.00000
|
|
154 4S -3.28054 -5.89707 12.30747 -7.10572 0.00000
|
|
155 5S -3.32121 0.91844 0.15474 -0.08934 0.00000
|
|
156 6PX -0.00203 0.00558 -0.00591 0.00501 -0.00024
|
|
157 6PY 0.00117 -0.00322 0.00501 -0.00012 -0.00042
|
|
158 6PZ 0.00108 -0.00207 0.00279 -0.00161 0.00000
|
|
159 7PX 0.01165 -0.03915 0.04333 -0.03364 -0.00243
|
|
160 7PY -0.00673 0.02260 -0.03364 0.00449 -0.00421
|
|
161 7PZ -0.00208 0.01483 -0.01970 0.01137 0.00000
|
|
162 8PX -0.04284 0.21712 -0.21993 0.15525 -0.01815
|
|
163 8PY 0.02474 -0.12536 0.15525 -0.04066 -0.03143
|
|
164 8PZ 0.02305 -0.08084 0.09246 -0.05338 0.00000
|
|
165 9PX 0.96444 1.22873 -2.75935 1.27364 -0.36725
|
|
166 9PY -0.55682 -0.70941 1.27364 -1.28867 -0.63610
|
|
167 9PZ -0.45810 -0.61086 0.72386 -0.41792 0.00000
|
|
168 10D 0 0.00041 0.00023 -0.00069 0.00040 0.00000
|
|
169 10D+1 0.00193 0.00109 -0.00020 -0.00036 -0.00023
|
|
170 10D-1 -0.00111 -0.00063 -0.00036 -0.00062 -0.00039
|
|
171 10D+2 -0.00080 -0.00072 0.00146 -0.00001 0.00112
|
|
172 10D-2 0.00138 0.00124 -0.00170 0.00146 0.00064
|
|
173 11D 0 -0.00302 -0.00152 0.00658 -0.00380 0.00000
|
|
174 11D+1 -0.01059 -0.00596 0.00435 0.00041 0.00168
|
|
175 11D-1 0.00612 0.00344 0.00041 0.00482 0.00291
|
|
176 11D+2 0.00463 0.00346 -0.01006 0.00169 -0.01373
|
|
177 11D-2 -0.00802 -0.00600 0.01330 -0.01006 -0.00793
|
|
178 12D 0 0.02632 0.05224 -0.17921 0.10347 0.00000
|
|
179 12D+1 0.06053 0.12342 -0.16822 0.07967 -0.02779
|
|
180 12D-1 -0.03495 -0.07126 0.07967 -0.07623 -0.04813
|
|
181 12D+2 -0.03751 -0.07831 0.20854 -0.04519 0.20830
|
|
182 12D-2 0.06497 0.13564 -0.28599 0.20854 0.12026
|
|
183 13F 0 -0.00058 -0.00036 0.00269 -0.00155 0.00000
|
|
184 13F+1 0.00068 -0.00102 -0.00193 0.00117 -0.00093
|
|
185 13F-1 -0.00039 0.00059 0.00117 -0.00058 -0.00161
|
|
186 13F+2 0.00052 0.00019 -0.00153 -0.00056 -0.00302
|
|
187 13F-2 -0.00090 -0.00034 0.00120 -0.00153 -0.00174
|
|
188 13F+3 0.00000 0.00000 0.00113 0.00195 0.00800
|
|
189 13F-3 0.00119 -0.00058 -0.00363 0.00209 0.00000
|
|
190 14F 0 0.00437 0.00831 -0.02401 0.01386 0.00000
|
|
191 14F+1 -0.00328 0.00447 0.01899 -0.01117 0.00579
|
|
192 14F-1 0.00189 -0.00258 -0.01117 0.00610 0.01002
|
|
193 14F+2 -0.00342 -0.00512 0.01712 0.00123 0.01914
|
|
194 14F-2 0.00592 0.00887 -0.01855 0.01712 0.01105
|
|
195 14F+3 0.00000 0.00000 -0.00822 -0.01424 -0.05163
|
|
196 14F-3 -0.00740 -0.00276 0.03847 -0.02221 0.00000
|
|
197 15G 0 0.00008 0.00016 0.00022 -0.00013 0.00000
|
|
198 15G+1 -0.00026 -0.00059 0.00095 -0.00051 0.00008
|
|
199 15G-1 0.00015 0.00034 -0.00051 0.00036 0.00013
|
|
200 15G+2 0.00000 -0.00001 0.00000 0.00039 -0.00020
|
|
201 15G-2 -0.00001 0.00002 0.00038 0.00000 -0.00012
|
|
202 15G+3 0.00000 0.00000 -0.00022 -0.00039 0.00004
|
|
203 15G-3 -0.00018 -0.00019 0.00139 -0.00081 0.00000
|
|
204 15G+4 0.00012 -0.00006 -0.00066 0.00047 0.00039
|
|
205 15G-4 0.00020 -0.00010 -0.00122 0.00066 -0.00023
|
|
206 4 H 1S 0.00388 -0.01779 -0.01177 -0.00680 0.00000
|
|
207 2S 0.05239 0.00760 0.02919 0.01685 0.00000
|
|
208 3S -0.04949 -0.45211 -0.07639 -0.04410 0.00000
|
|
209 4S -3.28054 -5.89707 -12.30747 -7.10572 0.00000
|
|
210 5S -3.32121 0.91844 -0.15474 -0.08934 0.00000
|
|
211 6PX 0.00203 -0.00558 -0.00591 -0.00501 -0.00024
|
|
212 6PY 0.00117 -0.00322 -0.00501 -0.00012 0.00042
|
|
213 6PZ 0.00108 -0.00207 -0.00279 -0.00161 0.00000
|
|
214 7PX -0.01165 0.03915 0.04333 0.03364 -0.00243
|
|
215 7PY -0.00673 0.02260 0.03364 0.00449 0.00421
|
|
216 7PZ -0.00208 0.01483 0.01970 0.01137 0.00000
|
|
217 8PX 0.04284 -0.21712 -0.21993 -0.15525 -0.01815
|
|
218 8PY 0.02474 -0.12536 -0.15525 -0.04066 0.03143
|
|
219 8PZ 0.02305 -0.08084 -0.09246 -0.05338 0.00000
|
|
220 9PX -0.96444 -1.22873 -2.75935 -1.27364 -0.36725
|
|
221 9PY -0.55682 -0.70941 -1.27364 -1.28867 0.63610
|
|
222 9PZ -0.45810 -0.61086 -0.72386 -0.41792 0.00000
|
|
223 10D 0 0.00041 0.00023 0.00069 0.00040 0.00000
|
|
224 10D+1 -0.00193 -0.00109 -0.00020 0.00036 -0.00023
|
|
225 10D-1 -0.00111 -0.00063 0.00036 -0.00062 0.00039
|
|
226 10D+2 -0.00080 -0.00072 -0.00146 -0.00001 -0.00112
|
|
227 10D-2 -0.00138 -0.00124 -0.00170 -0.00146 0.00064
|
|
228 11D 0 -0.00302 -0.00152 -0.00658 -0.00380 0.00000
|
|
229 11D+1 0.01059 0.00596 0.00435 -0.00041 0.00168
|
|
230 11D-1 0.00612 0.00344 -0.00041 0.00482 -0.00291
|
|
231 11D+2 0.00463 0.00346 0.01006 0.00169 0.01373
|
|
232 11D-2 0.00802 0.00600 0.01330 0.01006 -0.00793
|
|
233 12D 0 0.02632 0.05224 0.17921 0.10347 0.00000
|
|
234 12D+1 -0.06053 -0.12342 -0.16822 -0.07967 -0.02779
|
|
235 12D-1 -0.03495 -0.07126 -0.07967 -0.07623 0.04813
|
|
236 12D+2 -0.03751 -0.07831 -0.20854 -0.04519 -0.20830
|
|
237 12D-2 -0.06497 -0.13564 -0.28599 -0.20854 0.12026
|
|
238 13F 0 -0.00058 -0.00036 -0.00269 -0.00155 0.00000
|
|
239 13F+1 -0.00068 0.00102 -0.00193 -0.00117 -0.00093
|
|
240 13F-1 -0.00039 0.00059 -0.00117 -0.00058 0.00161
|
|
241 13F+2 0.00052 0.00019 0.00153 -0.00056 0.00302
|
|
242 13F-2 0.00090 0.00034 0.00120 0.00153 -0.00174
|
|
243 13F+3 0.00000 0.00000 0.00113 -0.00195 0.00800
|
|
244 13F-3 0.00119 -0.00058 0.00363 0.00209 0.00000
|
|
245 14F 0 0.00437 0.00831 0.02401 0.01386 0.00000
|
|
246 14F+1 0.00328 -0.00447 0.01899 0.01117 0.00579
|
|
247 14F-1 0.00189 -0.00258 0.01117 0.00610 -0.01002
|
|
248 14F+2 -0.00342 -0.00512 -0.01712 0.00123 -0.01914
|
|
249 14F-2 -0.00592 -0.00887 -0.01855 -0.01712 0.01105
|
|
250 14F+3 0.00000 0.00000 -0.00822 0.01424 -0.05163
|
|
251 14F-3 -0.00740 -0.00276 -0.03847 -0.02221 0.00000
|
|
252 15G 0 0.00008 0.00016 -0.00022 -0.00013 0.00000
|
|
253 15G+1 0.00026 0.00059 0.00095 0.00051 0.00008
|
|
254 15G-1 0.00015 0.00034 0.00051 0.00036 -0.00013
|
|
255 15G+2 0.00000 -0.00001 0.00000 0.00039 0.00020
|
|
256 15G-2 0.00001 -0.00002 0.00038 0.00000 -0.00012
|
|
257 15G+3 0.00000 0.00000 -0.00022 0.00039 0.00004
|
|
258 15G-3 -0.00018 -0.00019 -0.00139 -0.00081 0.00000
|
|
259 15G+4 0.00012 -0.00006 0.00066 0.00047 -0.00039
|
|
260 15G-4 -0.00020 0.00010 -0.00122 -0.00066 -0.00023
|
|
26 27 28 29 30
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.56693 0.56693 0.58856 0.65030 0.65030
|
|
1 1 Si 1S 0.00000 0.00000 -0.00332 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00351 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.01803 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.01230 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.36566 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 1.17668 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.20024 0.00000 0.00000
|
|
8 8PX 0.00000 -0.01110 0.00000 0.00000 0.07112
|
|
9 8PY -0.01110 0.00000 0.00000 0.07112 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.00843 0.00000 0.00000
|
|
11 9PX 0.00000 0.00505 0.00000 0.00000 -0.13641
|
|
12 9PY 0.00505 0.00000 0.00000 -0.13641 0.00000
|
|
13 9PZ 0.00000 0.00000 -0.00576 0.00000 0.00000
|
|
14 10PX 0.00000 -0.02208 0.00000 0.00000 -0.25303
|
|
15 10PY -0.02208 0.00000 0.00000 -0.25303 0.00000
|
|
16 10PZ 0.00000 0.00000 -0.04219 0.00000 0.00000
|
|
17 11PX 0.00000 0.09384 0.00000 0.00000 0.32932
|
|
18 11PY 0.09384 0.00000 0.00000 0.32932 0.00000
|
|
19 11PZ 0.00000 0.00000 0.09283 0.00000 0.00000
|
|
20 12PX 0.00000 0.75249 0.00000 0.00000 0.83950
|
|
21 12PY 0.75249 0.00000 0.00000 0.83950 0.00000
|
|
22 12PZ 0.00000 0.00000 0.18195 0.00000 0.00000
|
|
23 13PX 0.00000 -0.01146 0.00000 0.00000 -0.46223
|
|
24 13PY -0.01146 0.00000 0.00000 -0.46223 0.00000
|
|
25 13PZ 0.00000 0.00000 -0.00765 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.38051 0.00000 0.00000
|
|
27 14D+1 0.00000 0.23350 0.00000 0.00000 0.55821
|
|
28 14D-1 0.23350 0.00000 0.00000 0.55821 0.00000
|
|
29 14D+2 -0.23326 0.00000 0.00000 0.48680 0.00000
|
|
30 14D-2 0.00000 -0.23326 0.00000 0.00000 0.48680
|
|
31 15D 0 0.00000 0.00000 -0.24492 0.00000 0.00000
|
|
32 15D+1 0.00000 0.25578 0.00000 0.00000 -0.48583
|
|
33 15D-1 0.25578 0.00000 0.00000 -0.48583 0.00000
|
|
34 15D+2 0.05085 0.00000 0.00000 -1.01443 0.00000
|
|
35 15D-2 0.00000 0.05085 0.00000 0.00000 -1.01443
|
|
36 16D 0 0.00000 0.00000 0.04234 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.04315 0.00000 0.00000 0.06550
|
|
38 16D-1 -0.04315 0.00000 0.00000 0.06550 0.00000
|
|
39 16D+2 -0.01572 0.00000 0.00000 0.14217 0.00000
|
|
40 16D-2 0.00000 -0.01572 0.00000 0.00000 0.14217
|
|
41 17D 0 0.00000 0.00000 -0.00151 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00329 0.00000 0.00000 0.00034
|
|
43 17D-1 0.00329 0.00000 0.00000 0.00034 0.00000
|
|
44 17D+2 0.00342 0.00000 0.00000 -0.00002 0.00000
|
|
45 17D-2 0.00000 0.00342 0.00000 0.00000 -0.00002
|
|
46 18F 0 0.00000 0.00000 1.01038 0.00000 0.00000
|
|
47 18F+1 0.00000 0.73597 0.00000 0.00000 0.61297
|
|
48 18F-1 0.73597 0.00000 0.00000 0.61297 0.00000
|
|
49 18F+2 0.46970 0.00000 0.00000 -0.93991 0.00000
|
|
50 18F-2 0.00000 0.46970 0.00000 0.00000 -0.93991
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.56286 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 -0.43222 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.58165 0.00000 0.00000 -0.44219
|
|
55 19F-1 -0.58165 0.00000 0.00000 -0.44219 0.00000
|
|
56 19F+2 -0.45933 0.00000 0.00000 0.63660 0.00000
|
|
57 19F-2 0.00000 -0.45933 0.00000 0.00000 0.63660
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -0.43522 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.11886 0.00000 0.00000
|
|
61 20F+1 0.00000 0.11421 0.00000 0.00000 0.06798
|
|
62 20F-1 0.11421 0.00000 0.00000 0.06798 0.00000
|
|
63 20F+2 0.07786 0.00000 0.00000 -0.07690 0.00000
|
|
64 20F-2 0.00000 0.07786 0.00000 0.00000 -0.07690
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.08841 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.10182 0.00000 0.00000
|
|
68 21G+1 0.00000 -0.03362 0.00000 0.00000 0.07170
|
|
69 21G-1 -0.03362 0.00000 0.00000 0.07170 0.00000
|
|
70 21G+2 0.12819 0.00000 0.00000 0.08770 0.00000
|
|
71 21G-2 0.00000 0.12819 0.00000 0.00000 0.08770
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 -0.03675 0.00000 0.00000
|
|
74 21G+4 0.10231 0.00000 0.00000 0.08592 0.00000
|
|
75 21G-4 0.00000 -0.10231 0.00000 0.00000 -0.08592
|
|
76 22G 0 0.00000 0.00000 0.02490 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.00526 0.00000 0.00000 0.04607
|
|
78 22G-1 -0.00526 0.00000 0.00000 0.04607 0.00000
|
|
79 22G+2 0.02464 0.00000 0.00000 0.01726 0.00000
|
|
80 22G-2 0.00000 0.02464 0.00000 0.00000 0.01726
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 -0.01242 0.00000 0.00000
|
|
83 22G+4 0.01777 0.00000 0.00000 0.03494 0.00000
|
|
84 22G-4 0.00000 -0.01777 0.00000 0.00000 -0.03494
|
|
85 23H 0 0.00000 0.00000 -0.00963 0.00000 0.00000
|
|
86 23H+1 0.00000 0.04873 0.00000 0.00000 0.00432
|
|
87 23H-1 0.04873 0.00000 0.00000 0.00432 0.00000
|
|
88 23H+2 0.01049 0.00000 0.00000 -0.04952 0.00000
|
|
89 23H-2 0.00000 0.01049 0.00000 0.00000 -0.04952
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.04596 0.00000 0.00000
|
|
92 23H+4 0.00517 0.00000 0.00000 -0.03060 0.00000
|
|
93 23H-4 0.00000 -0.00517 0.00000 0.00000 0.03060
|
|
94 23H+5 0.00000 0.00349 0.00000 0.00000 -0.07342
|
|
95 23H-5 -0.00349 0.00000 0.00000 0.07342 0.00000
|
|
96 2 H 1S 0.00012 0.00000 -0.00084 -0.01963 0.00000
|
|
97 2S -0.02087 0.00000 0.01596 0.19740 0.00000
|
|
98 3S 0.10630 0.00000 -0.10429 -1.34133 0.00000
|
|
99 4S -0.63193 0.00000 -0.30340 1.45221 0.00000
|
|
100 5S 0.14790 0.00000 -0.09932 -1.09158 0.00000
|
|
101 6PX 0.00000 0.00004 0.00000 0.00000 -0.00140
|
|
102 6PY 0.00023 0.00000 0.00041 0.00211 0.00000
|
|
103 6PZ 0.00074 0.00000 0.00065 -0.00164 0.00000
|
|
104 7PX 0.00000 -0.00301 0.00000 0.00000 0.00927
|
|
105 7PY -0.00402 0.00000 -0.00282 -0.01438 0.00000
|
|
106 7PZ -0.01004 0.00000 -0.00599 0.01013 0.00000
|
|
107 8PX 0.00000 -0.01316 0.00000 0.00000 -0.00451
|
|
108 8PY -0.03185 0.00000 0.02637 0.34583 0.00000
|
|
109 8PZ -0.01339 0.00000 -0.01799 -0.13381 0.00000
|
|
110 9PX 0.00000 -0.23911 0.00000 0.00000 0.20468
|
|
111 9PY -0.15237 0.00000 0.06837 0.92737 0.00000
|
|
112 9PZ -0.72722 0.00000 -0.38541 -0.46680 0.00000
|
|
113 10D 0 -0.00037 0.00000 0.00211 -0.00341 0.00000
|
|
114 10D+1 0.00000 0.00017 0.00000 0.00000 0.00090
|
|
115 10D-1 0.00019 0.00000 0.00000 -0.00284 0.00000
|
|
116 10D+2 0.00080 0.00000 -0.00075 -0.00542 0.00000
|
|
117 10D-2 0.00000 -0.00024 0.00000 0.00000 0.00238
|
|
118 11D 0 0.00666 0.00000 -0.00777 0.01973 0.00000
|
|
119 11D+1 0.00000 0.00046 0.00000 0.00000 -0.00656
|
|
120 11D-1 -0.00988 0.00000 -0.00368 0.01698 0.00000
|
|
121 11D+2 -0.00317 0.00000 0.00644 0.03167 0.00000
|
|
122 11D-2 0.00000 -0.00309 0.00000 0.00000 -0.00805
|
|
123 12D 0 -0.13590 0.00000 -0.03729 0.03440 0.00000
|
|
124 12D+1 0.00000 -0.02247 0.00000 0.00000 0.05411
|
|
125 12D-1 0.21189 0.00000 0.11324 0.13971 0.00000
|
|
126 12D+2 -0.05750 0.00000 -0.03478 0.14243 0.00000
|
|
127 12D-2 0.00000 0.08587 0.00000 0.00000 -0.07002
|
|
128 13F 0 -0.00340 0.00000 -0.00085 0.00087 0.00000
|
|
129 13F+1 0.00000 0.00012 0.00000 0.00000 0.00101
|
|
130 13F-1 -0.00702 0.00000 -0.00420 -0.00042 0.00000
|
|
131 13F+2 -0.00596 0.00000 -0.00240 -0.00011 0.00000
|
|
132 13F-2 0.00000 -0.00133 0.00000 0.00000 0.00223
|
|
133 13F+3 0.00000 -0.00374 0.00000 0.00000 0.00413
|
|
134 13F-3 -0.00210 0.00000 -0.00124 -0.00118 0.00000
|
|
135 14F 0 0.02390 0.00000 0.00720 0.00894 0.00000
|
|
136 14F+1 0.00000 0.00045 0.00000 0.00000 -0.00555
|
|
137 14F-1 0.04917 0.00000 0.03108 -0.00325 0.00000
|
|
138 14F+2 0.04068 0.00000 0.01828 0.01931 0.00000
|
|
139 14F-2 0.00000 0.00985 0.00000 0.00000 -0.01703
|
|
140 14F+3 0.00000 0.02316 0.00000 0.00000 -0.02935
|
|
141 14F-3 0.01520 0.00000 0.00841 -0.01459 0.00000
|
|
142 15G 0 0.00092 0.00000 0.00075 0.00022 0.00000
|
|
143 15G+1 0.00000 0.00016 0.00000 0.00000 0.00002
|
|
144 15G-1 -0.00070 0.00000 0.00021 -0.00089 0.00000
|
|
145 15G+2 0.00086 0.00000 0.00101 0.00020 0.00000
|
|
146 15G-2 0.00000 0.00010 0.00000 0.00000 -0.00031
|
|
147 15G+3 0.00000 0.00034 0.00000 0.00000 -0.00051
|
|
148 15G-3 -0.00065 0.00000 -0.00035 -0.00142 0.00000
|
|
149 15G+4 0.00000 0.00000 0.00023 -0.00113 0.00000
|
|
150 15G-4 0.00000 -0.00013 0.00000 0.00000 -0.00002
|
|
151 3 H 1S -0.00006 0.00010 -0.00084 0.00981 -0.01700
|
|
152 2S 0.01043 -0.01807 0.01596 -0.09870 0.17095
|
|
153 3S -0.05315 0.09206 -0.10429 0.67067 -1.16163
|
|
154 4S 0.31597 -0.54727 -0.30340 -0.72610 1.25765
|
|
155 5S -0.07395 0.12809 -0.09932 0.54579 -0.94534
|
|
156 6PX -0.00008 0.00018 0.00035 -0.00152 0.00123
|
|
157 6PY 0.00009 -0.00008 -0.00020 -0.00052 -0.00152
|
|
158 6PZ -0.00037 0.00064 0.00065 0.00082 -0.00142
|
|
159 7PX 0.00044 -0.00377 -0.00244 0.01024 -0.00847
|
|
160 7PY -0.00326 0.00044 0.00141 0.00336 0.01024
|
|
161 7PZ 0.00502 -0.00869 -0.00599 -0.00507 0.00878
|
|
162 8PX 0.00809 -0.02718 0.02284 -0.15170 0.25824
|
|
163 8PY -0.01783 0.00809 -0.01318 0.08307 -0.15170
|
|
164 8PZ 0.00670 -0.01160 -0.01799 0.06690 -0.11588
|
|
165 9PX -0.03756 -0.17405 0.05921 -0.31294 0.74670
|
|
166 9PY -0.21742 -0.03756 -0.03419 0.38535 -0.31294
|
|
167 9PZ 0.36361 -0.62979 -0.38541 0.23340 -0.40426
|
|
168 10D 0 0.00019 -0.00032 0.00211 0.00171 -0.00296
|
|
169 10D+1 -0.00001 0.00019 0.00000 0.00162 -0.00190
|
|
170 10D-1 0.00017 -0.00001 0.00000 -0.00003 0.00162
|
|
171 10D+2 0.00002 -0.00045 0.00037 0.00043 0.00338
|
|
172 10D-2 -0.00045 0.00054 -0.00065 0.00338 -0.00347
|
|
173 11D 0 -0.00333 0.00576 -0.00777 -0.00986 0.01708
|
|
174 11D+1 0.00448 -0.00729 -0.00319 -0.01019 0.01109
|
|
175 11D-1 -0.00212 0.00448 0.00184 -0.00068 -0.01019
|
|
176 11D+2 -0.00311 0.00004 -0.00322 0.00188 -0.01720
|
|
177 11D-2 0.00004 -0.00315 0.00557 -0.01720 0.02174
|
|
178 12D 0 0.06795 -0.11769 -0.03729 -0.01720 0.02979
|
|
179 12D+1 -0.10148 0.15330 0.09807 -0.03707 0.11831
|
|
180 12D-1 0.03612 -0.10148 -0.05662 0.07551 -0.03707
|
|
181 12D+2 0.05003 0.06208 0.01739 -0.01691 -0.09200
|
|
182 12D-2 0.06208 -0.02166 -0.03012 -0.09200 0.08932
|
|
183 13F 0 0.00170 -0.00294 -0.00085 -0.00044 0.00076
|
|
184 13F+1 0.00309 -0.00523 -0.00364 0.00062 -0.00006
|
|
185 13F-1 -0.00167 0.00309 0.00210 0.00065 0.00062
|
|
186 13F+2 -0.00249 0.00200 0.00120 0.00164 0.00101
|
|
187 13F-2 0.00200 -0.00480 -0.00208 0.00101 0.00048
|
|
188 13F+3 0.00324 0.00187 0.00000 -0.00358 -0.00207
|
|
189 13F-3 0.00105 -0.00182 -0.00124 0.00059 -0.00102
|
|
190 14F 0 -0.01195 0.02070 0.00720 -0.00447 0.00774
|
|
191 14F+1 -0.02110 0.03699 0.02692 -0.00100 -0.00382
|
|
192 14F-1 0.01263 -0.02110 -0.01554 -0.00497 -0.00100
|
|
193 14F+2 0.01756 -0.01335 -0.00914 -0.00794 -0.01573
|
|
194 14F-2 -0.01335 0.03298 0.01583 -0.01573 0.01022
|
|
195 14F+3 -0.02005 -0.01158 0.00000 0.02542 0.01468
|
|
196 14F-3 -0.00760 0.01317 0.00841 0.00730 -0.01264
|
|
197 15G 0 -0.00046 0.00080 0.00075 -0.00011 0.00019
|
|
198 15G+1 0.00037 -0.00048 0.00018 0.00039 -0.00066
|
|
199 15G-1 -0.00005 0.00037 -0.00010 -0.00021 0.00039
|
|
200 15G+2 0.00029 -0.00033 -0.00050 -0.00018 -0.00022
|
|
201 15G-2 -0.00033 0.00067 0.00087 -0.00022 0.00007
|
|
202 15G+3 -0.00030 -0.00017 0.00000 0.00044 0.00026
|
|
203 15G-3 0.00032 -0.00056 -0.00035 0.00071 -0.00123
|
|
204 15G+4 0.00010 0.00006 -0.00012 -0.00027 0.00050
|
|
205 15G-4 -0.00006 -0.00003 -0.00020 -0.00050 0.00084
|
|
206 4 H 1S -0.00006 -0.00010 -0.00084 0.00981 0.01700
|
|
207 2S 0.01043 0.01807 0.01596 -0.09870 -0.17095
|
|
208 3S -0.05315 -0.09206 -0.10429 0.67067 1.16163
|
|
209 4S 0.31597 0.54727 -0.30340 -0.72610 -1.25765
|
|
210 5S -0.07395 -0.12809 -0.09932 0.54579 0.94534
|
|
211 6PX 0.00008 0.00018 -0.00035 0.00152 0.00123
|
|
212 6PY 0.00009 0.00008 -0.00020 -0.00052 0.00152
|
|
213 6PZ -0.00037 -0.00064 0.00065 0.00082 0.00142
|
|
214 7PX -0.00044 -0.00377 0.00244 -0.01024 -0.00847
|
|
215 7PY -0.00326 -0.00044 0.00141 0.00336 -0.01024
|
|
216 7PZ 0.00502 0.00869 -0.00599 -0.00507 -0.00878
|
|
217 8PX -0.00809 -0.02718 -0.02284 0.15170 0.25824
|
|
218 8PY -0.01783 -0.00809 -0.01318 0.08307 0.15170
|
|
219 8PZ 0.00670 0.01160 -0.01799 0.06690 0.11588
|
|
220 9PX 0.03756 -0.17405 -0.05921 0.31294 0.74670
|
|
221 9PY -0.21742 0.03756 -0.03419 0.38535 0.31294
|
|
222 9PZ 0.36361 0.62979 -0.38541 0.23340 0.40426
|
|
223 10D 0 0.00019 0.00032 0.00211 0.00171 0.00296
|
|
224 10D+1 0.00001 0.00019 0.00000 -0.00162 -0.00190
|
|
225 10D-1 0.00017 0.00001 0.00000 -0.00003 -0.00162
|
|
226 10D+2 0.00002 0.00045 0.00037 0.00043 -0.00338
|
|
227 10D-2 0.00045 0.00054 0.00065 -0.00338 -0.00347
|
|
228 11D 0 -0.00333 -0.00576 -0.00777 -0.00986 -0.01708
|
|
229 11D+1 -0.00448 -0.00729 0.00319 0.01019 0.01109
|
|
230 11D-1 -0.00212 -0.00448 0.00184 -0.00068 0.01019
|
|
231 11D+2 -0.00311 -0.00004 -0.00322 0.00188 0.01720
|
|
232 11D-2 -0.00004 -0.00315 -0.00557 0.01720 0.02174
|
|
233 12D 0 0.06795 0.11769 -0.03729 -0.01720 -0.02979
|
|
234 12D+1 0.10148 0.15330 -0.09807 0.03707 0.11831
|
|
235 12D-1 0.03612 0.10148 -0.05662 0.07551 0.03707
|
|
236 12D+2 0.05003 -0.06208 0.01739 -0.01691 0.09200
|
|
237 12D-2 -0.06208 -0.02166 0.03012 0.09200 0.08932
|
|
238 13F 0 0.00170 0.00294 -0.00085 -0.00044 -0.00076
|
|
239 13F+1 -0.00309 -0.00523 0.00364 -0.00062 -0.00006
|
|
240 13F-1 -0.00167 -0.00309 0.00210 0.00065 -0.00062
|
|
241 13F+2 -0.00249 -0.00200 0.00120 0.00164 -0.00101
|
|
242 13F-2 -0.00200 -0.00480 0.00208 -0.00101 0.00048
|
|
243 13F+3 -0.00324 0.00187 0.00000 0.00358 -0.00207
|
|
244 13F-3 0.00105 0.00182 -0.00124 0.00059 0.00102
|
|
245 14F 0 -0.01195 -0.02070 0.00720 -0.00447 -0.00774
|
|
246 14F+1 0.02110 0.03699 -0.02692 0.00100 -0.00382
|
|
247 14F-1 0.01263 0.02110 -0.01554 -0.00497 0.00100
|
|
248 14F+2 0.01756 0.01335 -0.00914 -0.00794 0.01573
|
|
249 14F-2 0.01335 0.03298 -0.01583 0.01573 0.01022
|
|
250 14F+3 0.02005 -0.01158 0.00000 -0.02542 0.01468
|
|
251 14F-3 -0.00760 -0.01317 0.00841 0.00730 0.01264
|
|
252 15G 0 -0.00046 -0.00080 0.00075 -0.00011 -0.00019
|
|
253 15G+1 -0.00037 -0.00048 -0.00018 -0.00039 -0.00066
|
|
254 15G-1 -0.00005 -0.00037 -0.00010 -0.00021 -0.00039
|
|
255 15G+2 0.00029 0.00033 -0.00050 -0.00018 0.00022
|
|
256 15G-2 0.00033 0.00067 -0.00087 0.00022 0.00007
|
|
257 15G+3 0.00030 -0.00017 0.00000 -0.00044 0.00026
|
|
258 15G-3 0.00032 0.00056 -0.00035 0.00071 0.00123
|
|
259 15G+4 0.00010 -0.00006 -0.00012 -0.00027 -0.00050
|
|
260 15G-4 0.00006 -0.00003 0.00020 0.00050 0.00084
|
|
31 32 33 34 35
|
|
(A1)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.66105 0.71751 0.74513 0.74513 0.77149
|
|
1 1 Si 1S 0.02499 -0.00111 0.00000 0.00000 0.00000
|
|
2 2S -0.02462 -0.00304 0.00000 0.00000 0.00000
|
|
3 3S 0.14271 -0.01527 0.00000 0.00000 0.00000
|
|
4 4S -0.03329 0.11677 0.00000 0.00000 0.00000
|
|
5 5S -0.53104 -6.29522 0.00000 0.00000 0.00000
|
|
6 6S 5.02035 23.83043 0.00000 0.00000 0.00000
|
|
7 7S 5.28170 6.08675 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.02297 0.00000 0.00077
|
|
9 8PY 0.00000 0.00000 0.00000 0.02297 0.00000
|
|
10 8PZ 0.01549 -0.08154 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 -0.08397 0.00000 0.00101
|
|
12 9PY 0.00000 0.00000 0.00000 -0.08397 0.00000
|
|
13 9PZ -0.01960 0.11828 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 -0.24788 0.00000 0.01438
|
|
15 10PY 0.00000 0.00000 0.00000 -0.24788 0.00000
|
|
16 10PZ 0.00002 0.15850 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.17018 0.00000 -0.05684
|
|
18 11PY 0.00000 0.00000 0.00000 0.17018 0.00000
|
|
19 11PZ -0.19832 0.24831 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 13.95909 0.00000 -2.72866
|
|
21 12PY 0.00000 0.00000 0.00000 13.95909 0.00000
|
|
22 12PZ -2.37160 -7.46607 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 1.33708 0.00000 -0.53711
|
|
24 13PY 0.00000 0.00000 0.00000 1.33708 0.00000
|
|
25 13PZ -0.65389 0.16312 0.00000 0.00000 0.00000
|
|
26 14D 0 -1.38924 -3.66626 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 -3.78402 0.00000 -0.89045
|
|
28 14D-1 0.00000 0.00000 0.00000 -3.78402 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 -4.82332 0.00000
|
|
30 14D-2 0.00000 0.00000 -4.82332 0.00000 2.93536
|
|
31 15D 0 -0.24554 -1.26183 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 -0.78035 0.00000 0.43827
|
|
33 15D-1 0.00000 0.00000 0.00000 -0.78035 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 -0.85715 0.00000
|
|
35 15D-2 0.00000 0.00000 -0.85715 0.00000 0.01292
|
|
36 16D 0 -0.02697 0.25211 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.13478 0.00000 0.01843
|
|
38 16D-1 0.00000 0.00000 0.00000 0.13478 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.12249 0.00000
|
|
40 16D-2 0.00000 0.00000 0.12249 0.00000 -0.05788
|
|
41 17D 0 -0.01529 0.00829 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.01447 0.00000 0.05332
|
|
43 17D-1 0.00000 0.00000 0.00000 0.01447 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.01169 0.00000
|
|
45 17D-2 0.00000 0.00000 0.01169 0.00000 -0.04236
|
|
46 18F 0 1.32526 1.12459 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 -1.23171 0.00000 1.18194
|
|
48 18F-1 0.00000 0.00000 0.00000 -1.23171 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 1.66182 0.00000
|
|
50 18F-2 0.00000 0.00000 1.66182 0.00000 -0.16186
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -1.96506 -2.50907 0.00000 0.00000 0.00000
|
|
53 19F 0 -0.35111 0.83728 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 -0.11313 0.00000 0.07215
|
|
55 19F-1 0.00000 0.00000 0.00000 -0.11313 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 -0.07470 0.00000
|
|
57 19F-2 0.00000 0.00000 -0.07470 0.00000 0.10575
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.60243 -1.23717 0.00000 0.00000 0.00000
|
|
60 20F 0 0.11200 -0.05207 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.04344 0.00000 0.03110
|
|
62 20F-1 0.00000 0.00000 0.00000 -0.04344 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.08482 0.00000
|
|
64 20F-2 0.00000 0.00000 0.08482 0.00000 -0.02620
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 -0.16991 0.03495 0.00000 0.00000 0.00000
|
|
67 21G 0 -0.05336 0.03789 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.29585 0.00000 0.05378
|
|
69 21G-1 0.00000 0.00000 0.00000 0.29585 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.05412 0.00000
|
|
71 21G-2 0.00000 0.00000 0.05412 0.00000 -0.31833
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.02771 0.61883 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.56722 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.56722 0.00000 -0.02591
|
|
76 22G 0 -0.00582 0.00274 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.01352 0.00000 -0.00148
|
|
78 22G-1 0.00000 0.00000 0.00000 0.01352 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00103 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00103 0.00000 0.01743
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 -0.02973 0.03538 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.02676 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.02676 0.00000 0.00019
|
|
85 23H 0 0.02711 -0.06595 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 -0.00029 0.00000 -0.04728
|
|
87 23H-1 0.00000 0.00000 0.00000 -0.00029 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 -0.01261 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.01261 0.00000 0.01348
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.01978 -0.00441 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 -0.10021 0.00000
|
|
93 23H-4 0.00000 0.00000 0.10021 0.00000 0.03064
|
|
94 23H+5 0.00000 0.00000 0.01759 0.00000 0.04036
|
|
95 23H-5 0.00000 0.00000 0.00000 -0.01759 0.00000
|
|
96 2 H 1S 0.01898 -0.00777 0.00000 -0.01964 0.00000
|
|
97 2S -0.02690 0.21117 0.00000 0.16011 0.00000
|
|
98 3S 0.72177 -1.35880 0.00000 -1.09963 0.00000
|
|
99 4S -5.02542 -9.61073 0.00000 -12.32975 0.00000
|
|
100 5S -0.37838 -1.02195 0.00000 -1.99827 0.00000
|
|
101 6PX 0.00000 0.00000 -0.00114 0.00000 0.00401
|
|
102 6PY 0.00093 0.00688 0.00000 -0.00018 0.00000
|
|
103 6PZ -0.00024 0.00210 0.00000 -0.00119 0.00000
|
|
104 7PX 0.00000 0.00000 0.00598 0.00000 -0.02846
|
|
105 7PY -0.00460 -0.04350 0.00000 -0.00211 0.00000
|
|
106 7PZ 0.00282 -0.01182 0.00000 0.00788 0.00000
|
|
107 8PX 0.00000 0.00000 -0.07356 0.00000 0.08964
|
|
108 8PY -0.13122 0.42755 0.00000 0.20981 0.00000
|
|
109 8PZ 0.04749 -0.03739 0.00000 -0.09526 0.00000
|
|
110 9PX 0.00000 0.00000 -0.95773 0.00000 -1.06996
|
|
111 9PY 0.95898 3.29620 0.00000 3.50734 0.00000
|
|
112 9PZ -0.14411 -1.32291 0.00000 -1.17415 0.00000
|
|
113 10D 0 0.00202 -0.00002 0.00000 -0.00201 0.00000
|
|
114 10D+1 0.00000 0.00000 -0.00369 0.00000 -0.00178
|
|
115 10D-1 0.00106 -0.00133 0.00000 -0.00108 0.00000
|
|
116 10D+2 0.00453 0.00124 0.00000 -0.00389 0.00000
|
|
117 10D-2 0.00000 0.00000 0.00313 0.00000 0.00739
|
|
118 11D 0 -0.01349 0.00158 0.00000 0.01085 0.00000
|
|
119 11D+1 0.00000 0.00000 0.02117 0.00000 0.00842
|
|
120 11D-1 -0.01006 0.00685 0.00000 0.00303 0.00000
|
|
121 11D+2 -0.02983 -0.00465 0.00000 0.01827 0.00000
|
|
122 11D-2 0.00000 0.00000 -0.02320 0.00000 -0.03266
|
|
123 12D 0 0.06069 0.12414 0.00000 0.07498 0.00000
|
|
124 12D+1 0.00000 0.00000 -0.14427 0.00000 -0.07505
|
|
125 12D-1 0.00642 0.13575 0.00000 0.17301 0.00000
|
|
126 12D+2 0.10800 0.28202 0.00000 0.23204 0.00000
|
|
127 12D-2 0.00000 0.00000 0.30998 0.00000 0.17454
|
|
128 13F 0 -0.00080 -0.00028 0.00000 0.00004 0.00000
|
|
129 13F+1 0.00000 0.00000 -0.00051 0.00000 -0.00007
|
|
130 13F-1 0.00238 -0.00206 0.00000 -0.00019 0.00000
|
|
131 13F+2 -0.00256 0.00068 0.00000 -0.00200 0.00000
|
|
132 13F-2 0.00000 0.00000 -0.00322 0.00000 -0.00221
|
|
133 13F+3 0.00000 0.00000 -0.00567 0.00000 -0.00037
|
|
134 13F-3 0.00265 -0.00091 0.00000 0.00248 0.00000
|
|
135 14F 0 0.00448 0.01029 0.00000 0.00987 0.00000
|
|
136 14F+1 0.00000 0.00000 0.00745 0.00000 0.00153
|
|
137 14F-1 -0.01457 0.00345 0.00000 -0.01050 0.00000
|
|
138 14F+2 0.01194 0.00586 0.00000 0.02493 0.00000
|
|
139 14F-2 0.00000 0.00000 0.02389 0.00000 0.01923
|
|
140 14F+3 0.00000 0.00000 0.05136 0.00000 0.01205
|
|
141 14F-3 -0.01668 -0.00562 0.00000 -0.03763 0.00000
|
|
142 15G 0 0.00004 0.00026 0.00000 -0.00034 0.00000
|
|
143 15G+1 0.00000 0.00000 0.00011 0.00000 0.00050
|
|
144 15G-1 -0.00056 -0.00112 0.00000 -0.00120 0.00000
|
|
145 15G+2 -0.00024 -0.00018 0.00000 -0.00094 0.00000
|
|
146 15G-2 0.00000 0.00000 -0.00121 0.00000 -0.00028
|
|
147 15G+3 0.00000 0.00000 0.00040 0.00000 0.00128
|
|
148 15G-3 -0.00053 0.00024 0.00000 -0.00136 0.00000
|
|
149 15G+4 -0.00084 0.00039 0.00000 -0.00261 0.00000
|
|
150 15G-4 0.00000 0.00000 -0.00255 0.00000 -0.00115
|
|
151 3 H 1S 0.01898 -0.00777 -0.01701 0.00982 0.00131
|
|
152 2S -0.02690 0.21117 0.13866 -0.08006 -0.02004
|
|
153 3S 0.72177 -1.35880 -0.95230 0.54981 0.03788
|
|
154 4S -5.02542 -9.61073 -10.67787 6.16487 2.81848
|
|
155 5S -0.37838 -1.02195 -1.73055 0.99913 0.49031
|
|
156 6PX 0.00081 0.00595 -0.00042 -0.00042 0.00091
|
|
157 6PY -0.00047 -0.00344 -0.00042 -0.00090 0.00179
|
|
158 6PZ -0.00024 0.00210 -0.00103 0.00059 -0.00269
|
|
159 7PX -0.00399 -0.03767 -0.00009 0.00350 -0.00561
|
|
160 7PY 0.00230 0.02175 0.00350 0.00396 -0.01320
|
|
161 7PZ 0.00282 -0.01182 0.00682 -0.00394 0.02078
|
|
162 8PX -0.11364 0.37027 0.13897 -0.12270 0.01364
|
|
163 8PY 0.06561 -0.21377 -0.12270 -0.00272 0.04388
|
|
164 8PZ 0.04749 -0.03739 -0.08250 0.04763 -0.06166
|
|
165 9PX 0.83050 2.85459 2.39107 -1.93343 -0.48247
|
|
166 9PY -0.47949 -1.64810 -1.93343 0.15854 -0.33919
|
|
167 9PZ -0.14411 -1.32291 -1.01684 0.58707 1.70617
|
|
168 10D 0 0.00202 -0.00002 -0.00174 0.00101 0.00521
|
|
169 10D+1 0.00092 -0.00115 -0.00174 -0.00113 -0.00834
|
|
170 10D-1 -0.00053 0.00067 -0.00113 -0.00304 0.00379
|
|
171 10D+2 -0.00227 -0.00062 0.00304 0.00137 0.00143
|
|
172 10D-2 0.00392 0.00107 -0.00214 0.00304 0.00492
|
|
173 11D 0 -0.01349 0.00158 0.00940 -0.00543 -0.02409
|
|
174 11D+1 -0.00871 0.00593 0.00756 0.00786 0.04113
|
|
175 11D-1 0.00503 -0.00342 0.00786 0.01664 -0.01888
|
|
176 11D+2 0.01492 0.00232 -0.01795 -0.01283 -0.00584
|
|
177 11D-2 -0.02584 -0.00403 0.00790 -0.01795 -0.02254
|
|
178 12D 0 0.06069 0.12414 0.06493 -0.03749 0.12580
|
|
179 12D+1 0.00556 0.11756 0.09369 -0.13739 -0.26282
|
|
180 12D-1 -0.00321 -0.06788 -0.13739 -0.06495 0.10841
|
|
181 12D+2 -0.05400 -0.14101 0.03375 0.29049 0.04590
|
|
182 12D-2 0.09353 0.24424 0.25152 0.03375 0.09503
|
|
183 13F 0 -0.00080 -0.00028 0.00003 -0.00002 0.00184
|
|
184 13F+1 0.00206 -0.00178 -0.00027 -0.00014 0.00110
|
|
185 13F-1 -0.00119 0.00103 -0.00014 -0.00043 -0.00068
|
|
186 13F+2 0.00128 -0.00034 -0.00053 -0.00292 -0.00176
|
|
187 13F-2 -0.00222 0.00058 -0.00230 -0.00053 0.00083
|
|
188 13F+3 0.00000 0.00000 0.00284 0.00491 0.00018
|
|
189 13F-3 0.00265 -0.00091 0.00214 -0.00124 0.00028
|
|
190 14F 0 0.00448 0.01029 0.00855 -0.00493 -0.01452
|
|
191 14F+1 -0.01262 0.00299 -0.00601 0.00777 -0.01327
|
|
192 14F-1 0.00729 -0.00173 0.00777 0.00296 0.00855
|
|
193 14F+2 -0.00597 -0.00293 -0.00045 0.02415 0.01720
|
|
194 14F-2 0.01034 0.00507 0.02467 -0.00045 -0.01055
|
|
195 14F+3 0.00000 0.00000 -0.02568 -0.04448 -0.00603
|
|
196 14F-3 -0.01668 -0.00562 -0.03259 0.01881 -0.00221
|
|
197 15G 0 0.00004 0.00026 -0.00030 0.00017 -0.00080
|
|
198 15G+1 -0.00049 -0.00097 -0.00087 0.00057 0.00040
|
|
199 15G-1 0.00028 0.00056 0.00057 -0.00022 0.00006
|
|
200 15G+2 0.00012 0.00009 -0.00012 -0.00114 0.00030
|
|
201 15G-2 -0.00021 -0.00016 -0.00100 -0.00012 -0.00080
|
|
202 15G+3 0.00000 0.00000 -0.00020 -0.00035 -0.00064
|
|
203 15G-3 -0.00053 0.00024 -0.00118 0.00068 0.00080
|
|
204 15G+4 0.00042 -0.00019 0.00223 0.00126 0.00047
|
|
205 15G-4 0.00073 -0.00034 0.00132 -0.00223 -0.00034
|
|
206 4 H 1S 0.01898 -0.00777 0.01701 0.00982 -0.00131
|
|
207 2S -0.02690 0.21117 -0.13866 -0.08006 0.02004
|
|
208 3S 0.72177 -1.35880 0.95230 0.54981 -0.03788
|
|
209 4S -5.02542 -9.61073 10.67787 6.16487 -2.81848
|
|
210 5S -0.37838 -1.02195 1.73055 0.99913 -0.49031
|
|
211 6PX -0.00081 -0.00595 -0.00042 0.00042 0.00091
|
|
212 6PY -0.00047 -0.00344 0.00042 -0.00090 -0.00179
|
|
213 6PZ -0.00024 0.00210 0.00103 0.00059 0.00269
|
|
214 7PX 0.00399 0.03767 -0.00009 -0.00350 -0.00561
|
|
215 7PY 0.00230 0.02175 -0.00350 0.00396 0.01320
|
|
216 7PZ 0.00282 -0.01182 -0.00682 -0.00394 -0.02078
|
|
217 8PX 0.11364 -0.37027 0.13897 0.12270 0.01364
|
|
218 8PY 0.06561 -0.21377 0.12270 -0.00272 -0.04388
|
|
219 8PZ 0.04749 -0.03739 0.08250 0.04763 0.06166
|
|
220 9PX -0.83050 -2.85459 2.39107 1.93343 -0.48247
|
|
221 9PY -0.47949 -1.64810 1.93343 0.15854 0.33919
|
|
222 9PZ -0.14411 -1.32291 1.01684 0.58707 -1.70617
|
|
223 10D 0 0.00202 -0.00002 0.00174 0.00101 -0.00521
|
|
224 10D+1 -0.00092 0.00115 -0.00174 0.00113 -0.00834
|
|
225 10D-1 -0.00053 0.00067 0.00113 -0.00304 -0.00379
|
|
226 10D+2 -0.00227 -0.00062 -0.00304 0.00137 -0.00143
|
|
227 10D-2 -0.00392 -0.00107 -0.00214 -0.00304 0.00492
|
|
228 11D 0 -0.01349 0.00158 -0.00940 -0.00543 0.02409
|
|
229 11D+1 0.00871 -0.00593 0.00756 -0.00786 0.04113
|
|
230 11D-1 0.00503 -0.00342 -0.00786 0.01664 0.01888
|
|
231 11D+2 0.01492 0.00232 0.01795 -0.01283 0.00584
|
|
232 11D-2 0.02584 0.00403 0.00790 0.01795 -0.02254
|
|
233 12D 0 0.06069 0.12414 -0.06493 -0.03749 -0.12580
|
|
234 12D+1 -0.00556 -0.11756 0.09369 0.13739 -0.26282
|
|
235 12D-1 -0.00321 -0.06788 0.13739 -0.06495 -0.10841
|
|
236 12D+2 -0.05400 -0.14101 -0.03375 0.29049 -0.04590
|
|
237 12D-2 -0.09353 -0.24424 0.25152 -0.03375 0.09503
|
|
238 13F 0 -0.00080 -0.00028 -0.00003 -0.00002 -0.00184
|
|
239 13F+1 -0.00206 0.00178 -0.00027 0.00014 0.00110
|
|
240 13F-1 -0.00119 0.00103 0.00014 -0.00043 0.00068
|
|
241 13F+2 0.00128 -0.00034 0.00053 -0.00292 0.00176
|
|
242 13F-2 0.00222 -0.00058 -0.00230 0.00053 0.00083
|
|
243 13F+3 0.00000 0.00000 0.00284 -0.00491 0.00018
|
|
244 13F-3 0.00265 -0.00091 -0.00214 -0.00124 -0.00028
|
|
245 14F 0 0.00448 0.01029 -0.00855 -0.00493 0.01452
|
|
246 14F+1 0.01262 -0.00299 -0.00601 -0.00777 -0.01327
|
|
247 14F-1 0.00729 -0.00173 -0.00777 0.00296 -0.00855
|
|
248 14F+2 -0.00597 -0.00293 0.00045 0.02415 -0.01720
|
|
249 14F-2 -0.01034 -0.00507 0.02467 0.00045 -0.01055
|
|
250 14F+3 0.00000 0.00000 -0.02568 0.04448 -0.00603
|
|
251 14F-3 -0.01668 -0.00562 0.03259 0.01881 0.00221
|
|
252 15G 0 0.00004 0.00026 0.00030 0.00017 0.00080
|
|
253 15G+1 0.00049 0.00097 -0.00087 -0.00057 0.00040
|
|
254 15G-1 0.00028 0.00056 -0.00057 -0.00022 -0.00006
|
|
255 15G+2 0.00012 0.00009 0.00012 -0.00114 -0.00030
|
|
256 15G-2 0.00021 0.00016 -0.00100 0.00012 -0.00080
|
|
257 15G+3 0.00000 0.00000 -0.00020 0.00035 -0.00064
|
|
258 15G-3 -0.00053 0.00024 0.00118 0.00068 -0.00080
|
|
259 15G+4 0.00042 -0.00019 -0.00223 0.00126 -0.00047
|
|
260 15G-4 -0.00073 0.00034 0.00132 0.00223 -0.00034
|
|
36 37 38 39 40
|
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.77149 0.82505 0.82613 0.83765 0.83765
|
|
1 1 Si 1S 0.00000 0.00000 -0.00073 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00388 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.01113 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.14130 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.92556 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.45972 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 1.86826 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.03812 0.00000
|
|
9 8PY 0.00077 0.00000 0.00000 0.00000 0.03812
|
|
10 8PZ 0.00000 0.00000 0.06767 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 -0.07463 0.00000
|
|
12 9PY 0.00101 0.00000 0.00000 0.00000 -0.07463
|
|
13 9PZ 0.00000 0.00000 -0.06111 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 -0.11671 0.00000
|
|
15 10PY 0.01438 0.00000 0.00000 0.00000 -0.11671
|
|
16 10PZ 0.00000 0.00000 -0.00683 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 -0.52248 0.00000
|
|
18 11PY -0.05684 0.00000 0.00000 0.00000 -0.52248
|
|
19 11PZ 0.00000 0.00000 -1.00020 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 -1.15324 0.00000
|
|
21 12PY -2.72866 0.00000 0.00000 0.00000 -1.15324
|
|
22 12PZ 0.00000 0.00000 3.80418 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 -1.76195 0.00000
|
|
24 13PY -0.53711 0.00000 0.00000 0.00000 -1.76195
|
|
25 13PZ 0.00000 0.00000 -0.76377 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -1.71687 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 2.14160 0.00000
|
|
28 14D-1 -0.89045 0.00000 0.00000 0.00000 2.14160
|
|
29 14D+2 2.93536 0.00000 0.00000 0.00000 3.32056
|
|
30 14D-2 0.00000 0.00000 0.00000 3.32056 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.17011 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.19373 0.00000
|
|
33 15D-1 0.43827 0.00000 0.00000 0.00000 -0.19373
|
|
34 15D+2 0.01292 0.00000 0.00000 0.00000 -0.14951
|
|
35 15D-2 0.00000 0.00000 0.00000 -0.14951 0.00000
|
|
36 16D 0 0.00000 0.00000 0.01601 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00710 0.00000
|
|
38 16D-1 0.01843 0.00000 0.00000 0.00000 0.00710
|
|
39 16D+2 -0.05788 0.00000 0.00000 0.00000 0.00233
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00233 0.00000
|
|
41 17D 0 0.00000 0.00000 0.02611 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.02703 0.00000
|
|
43 17D-1 0.05332 0.00000 0.00000 0.00000 -0.02703
|
|
44 17D+2 -0.04236 0.00000 0.00000 0.00000 -0.03568
|
|
45 17D-2 0.00000 0.00000 0.00000 -0.03568 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.86197 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.86929 0.00000
|
|
48 18F-1 1.18194 0.00000 0.00000 0.00000 -0.86929
|
|
49 18F+2 -0.16186 0.00000 0.00000 0.00000 -1.98824
|
|
50 18F-2 0.00000 0.00000 0.00000 -1.98824 0.00000
|
|
51 18F+3 0.00000 3.64127 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.68887 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 -0.36032 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 -0.29205 0.00000
|
|
55 19F-1 0.07215 0.00000 0.00000 0.00000 -0.29205
|
|
56 19F+2 0.10575 0.00000 0.00000 0.00000 0.02747
|
|
57 19F-2 0.00000 0.00000 0.00000 0.02747 0.00000
|
|
58 19F+3 0.00000 0.65586 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.18263 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.03405 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00537 0.00000
|
|
62 20F-1 0.03110 0.00000 0.00000 0.00000 0.00537
|
|
63 20F+2 -0.02620 0.00000 0.00000 0.00000 -0.04955
|
|
64 20F-2 0.00000 0.00000 0.00000 -0.04955 0.00000
|
|
65 20F+3 0.00000 0.01100 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.09716 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.45449 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.08155 0.00000
|
|
69 21G-1 0.05378 0.00000 0.00000 0.00000 0.08155
|
|
70 21G+2 -0.31833 0.00000 0.00000 0.00000 0.25491
|
|
71 21G-2 0.00000 0.00000 0.00000 0.25491 0.00000
|
|
72 21G+3 0.00000 -0.87293 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 -0.54254 0.00000 0.00000
|
|
74 21G+4 0.02591 0.00000 0.00000 0.00000 0.59360
|
|
75 21G-4 0.00000 0.00000 0.00000 -0.59360 0.00000
|
|
76 22G 0 0.00000 0.00000 0.01281 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.02788 0.00000
|
|
78 22G-1 -0.00148 0.00000 0.00000 0.00000 0.02788
|
|
79 22G+2 0.01743 0.00000 0.00000 0.00000 -0.00569
|
|
80 22G-2 0.00000 0.00000 0.00000 -0.00569 0.00000
|
|
81 22G+3 0.00000 0.04047 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 -0.00174 0.00000 0.00000
|
|
83 22G+4 -0.00019 0.00000 0.00000 0.00000 0.01555
|
|
84 22G-4 0.00000 0.00000 0.00000 -0.01555 0.00000
|
|
85 23H 0 0.00000 0.00000 0.01821 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.04678 0.00000
|
|
87 23H-1 -0.04728 0.00000 0.00000 0.00000 0.04678
|
|
88 23H+2 0.01348 0.00000 0.00000 0.00000 -0.00977
|
|
89 23H-2 0.00000 0.00000 0.00000 -0.00977 0.00000
|
|
90 23H+3 0.00000 0.03465 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.13374 0.00000 0.00000
|
|
92 23H+4 -0.03064 0.00000 0.00000 0.00000 -0.09349
|
|
93 23H-4 0.00000 0.00000 0.00000 0.09349 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.00279 0.00000
|
|
95 23H-5 -0.04036 0.00000 0.00000 0.00000 0.00279
|
|
96 2 H 1S 0.00152 0.00000 0.00861 0.00000 0.00062
|
|
97 2S -0.02314 0.00000 -0.03192 0.00000 0.01749
|
|
98 3S 0.04374 0.00000 0.75772 0.00000 -0.82126
|
|
99 4S 3.25450 0.00000 -0.91901 0.00000 4.52893
|
|
100 5S 0.56616 0.00000 -0.41276 0.00000 1.82217
|
|
101 6PX 0.00000 0.00045 0.00000 0.00281 0.00000
|
|
102 6PY -0.00012 0.00000 -0.00022 0.00000 0.00742
|
|
103 6PZ -0.00311 0.00000 0.00224 0.00000 -0.00047
|
|
104 7PX 0.00000 -0.00030 0.00000 -0.01834 0.00000
|
|
105 7PY 0.00201 0.00000 0.00417 0.00000 -0.05600
|
|
106 7PZ 0.02400 0.00000 -0.01544 0.00000 0.00529
|
|
107 8PX 0.00000 -0.00507 0.00000 0.04071 0.00000
|
|
108 8PY -0.01170 0.00000 -0.15427 0.00000 0.42255
|
|
109 8PZ -0.07120 0.00000 0.06307 0.00000 -0.09109
|
|
110 9PX 0.00000 2.96148 0.00000 -2.11001 0.00000
|
|
111 9PY -0.28664 0.00000 -0.23429 0.00000 -2.09579
|
|
112 9PZ 1.97012 0.00000 -1.92904 0.00000 -1.29338
|
|
113 10D 0 0.00602 0.00000 -0.00379 0.00000 -0.00800
|
|
114 10D+1 0.00000 0.00489 0.00000 -0.00389 0.00000
|
|
115 10D-1 -0.01053 0.00000 0.00932 0.00000 0.00477
|
|
116 10D+2 0.00410 0.00000 -0.00015 0.00000 -0.00820
|
|
117 10D-2 0.00000 -0.01593 0.00000 0.00909 0.00000
|
|
118 11D 0 -0.02781 0.00000 0.01949 0.00000 0.04726
|
|
119 11D+1 0.00000 -0.02579 0.00000 0.01887 0.00000
|
|
120 11D-1 0.05203 0.00000 -0.05470 0.00000 -0.02076
|
|
121 11D+2 -0.01916 0.00000 -0.00387 0.00000 0.05168
|
|
122 11D-2 0.00000 0.08976 0.00000 -0.05072 0.00000
|
|
123 12D 0 0.14526 0.00000 -0.19037 0.00000 -0.23534
|
|
124 12D+1 0.00000 0.10853 0.00000 -0.12793 0.00000
|
|
125 12D-1 -0.32541 0.00000 0.41049 0.00000 0.23680
|
|
126 12D+2 0.06853 0.00000 -0.06484 0.00000 -0.13400
|
|
127 12D-2 0.00000 -0.60196 0.00000 0.39602 0.00000
|
|
128 13F 0 0.00213 0.00000 -0.00363 0.00000 0.00371
|
|
129 13F+1 0.00000 0.00355 0.00000 0.00018 0.00000
|
|
130 13F-1 0.00150 0.00000 -0.00388 0.00000 -0.00486
|
|
131 13F+2 0.00185 0.00000 -0.00618 0.00000 -0.00114
|
|
132 13F-2 0.00000 -0.00005 0.00000 -0.00196 0.00000
|
|
133 13F+3 0.00000 0.00814 0.00000 -0.00553 0.00000
|
|
134 13F-3 0.00032 0.00000 -0.00001 0.00000 -0.00396
|
|
135 14F 0 -0.01677 0.00000 0.02919 0.00000 -0.01158
|
|
136 14F+1 0.00000 -0.02556 0.00000 0.00217 0.00000
|
|
137 14F-1 -0.01820 0.00000 0.03714 0.00000 0.03202
|
|
138 14F+2 -0.02048 0.00000 0.04952 0.00000 0.01655
|
|
139 14F-2 0.00000 0.00044 0.00000 0.01859 0.00000
|
|
140 14F+3 0.00000 -0.05929 0.00000 0.04865 0.00000
|
|
141 14F-3 -0.00255 0.00000 0.00613 0.00000 0.01100
|
|
142 15G 0 -0.00093 0.00000 0.00097 0.00000 0.00092
|
|
143 15G+1 0.00000 -0.00030 0.00000 0.00022 0.00000
|
|
144 15G-1 0.00037 0.00000 -0.00121 0.00000 -0.00007
|
|
145 15G+2 -0.00098 0.00000 0.00181 0.00000 0.00067
|
|
146 15G-2 0.00000 0.00134 0.00000 -0.00051 0.00000
|
|
147 15G+3 0.00000 0.00096 0.00000 0.00093 0.00000
|
|
148 15G-3 0.00092 0.00000 -0.00214 0.00000 -0.00061
|
|
149 15G+4 0.00007 0.00000 0.00051 0.00000 -0.00093
|
|
150 15G-4 0.00000 0.00119 0.00000 -0.00268 0.00000
|
|
151 3 H 1S -0.00076 0.00000 0.00861 0.00054 -0.00031
|
|
152 2S 0.01157 0.00000 -0.03192 0.01515 -0.00875
|
|
153 3S -0.02187 0.00000 0.75772 -0.71123 0.41063
|
|
154 4S -1.62725 0.00000 -0.91901 3.92217 -2.26447
|
|
155 5S -0.28308 0.00000 -0.41276 1.57805 -0.91109
|
|
156 6PX 0.00179 -0.00022 -0.00019 0.00627 -0.00200
|
|
157 6PY 0.00298 -0.00039 0.00011 -0.00200 0.00396
|
|
158 6PZ 0.00156 0.00000 0.00224 -0.00041 0.00024
|
|
159 7PX -0.01320 0.00015 0.00361 -0.04659 0.01631
|
|
160 7PY -0.02085 0.00026 -0.00208 0.01631 -0.02776
|
|
161 7PZ -0.01200 0.00000 -0.01544 0.00458 -0.00265
|
|
162 8PX 0.04388 0.00253 -0.13360 0.32709 -0.16535
|
|
163 8PY 0.06430 0.00439 0.07714 -0.16535 0.13617
|
|
164 8PZ 0.03560 0.00000 0.06307 -0.07889 0.04554
|
|
165 9PX -0.33919 -1.48074 -0.20290 -2.09935 -0.00616
|
|
166 9PY -0.87413 -2.56472 0.11714 -0.00616 -2.10646
|
|
167 9PZ -0.98506 0.00000 -1.92904 -1.12010 0.64669
|
|
168 10D 0 -0.00301 0.00000 -0.00379 -0.00693 0.00400
|
|
169 10D+1 0.00379 -0.00244 0.00807 0.00260 -0.00375
|
|
170 10D-1 -0.00396 -0.00423 -0.00466 -0.00375 -0.00172
|
|
171 10D+2 0.00657 0.01380 0.00008 0.00749 0.00477
|
|
172 10D-2 0.00143 0.00797 -0.00013 -0.00388 0.00749
|
|
173 11D 0 0.01391 0.00000 0.01949 0.04093 -0.02363
|
|
174 11D+1 -0.01888 0.01289 -0.04738 -0.01085 0.01716
|
|
175 11D-1 0.01932 0.02233 0.02735 0.01716 0.00896
|
|
176 11D+2 -0.02928 -0.07773 0.00193 -0.04434 -0.02512
|
|
177 11D-2 -0.00584 -0.04488 -0.00335 0.02608 -0.04434
|
|
178 12D 0 -0.07263 0.00000 -0.19037 -0.20381 0.11767
|
|
179 12D+1 0.10841 -0.05426 0.35549 0.14562 -0.15793
|
|
180 12D-1 -0.13764 -0.09399 -0.20524 -0.15793 -0.03675
|
|
181 12D+2 0.14804 0.52131 0.03242 0.22951 0.26352
|
|
182 12D-2 0.04590 0.30098 -0.05616 -0.00150 0.22951
|
|
183 13F 0 -0.00106 0.00000 -0.00363 0.00321 -0.00186
|
|
184 13F+1 -0.00068 -0.00178 -0.00336 -0.00360 0.00218
|
|
185 13F-1 0.00032 -0.00307 0.00194 0.00218 -0.00108
|
|
186 13F+2 -0.00120 0.00005 0.00309 -0.00035 -0.00175
|
|
187 13F-2 -0.00176 0.00003 -0.00535 -0.00134 -0.00035
|
|
188 13F+3 0.00032 0.00814 0.00000 0.00276 0.00479
|
|
189 13F-3 -0.00016 0.00000 -0.00001 -0.00343 0.00198
|
|
190 14F 0 0.00838 0.00000 0.02919 -0.01003 0.00579
|
|
191 14F+1 0.00855 0.01278 0.03217 0.02455 -0.01293
|
|
192 14F-1 -0.00340 0.02214 -0.01857 -0.01293 0.00963
|
|
193 14F+2 0.00930 -0.00038 -0.02476 0.00089 0.01808
|
|
194 14F-2 0.01720 -0.00022 0.04288 0.01706 0.00089
|
|
195 14F+3 -0.01044 -0.05929 0.00000 -0.02432 -0.04213
|
|
196 14F-3 0.00127 0.00000 0.00613 0.00952 -0.00550
|
|
197 15G 0 0.00046 0.00000 0.00097 0.00080 -0.00046
|
|
198 15G+1 0.00006 0.00015 -0.00105 0.00000 0.00012
|
|
199 15G-1 0.00047 0.00026 0.00061 0.00012 0.00014
|
|
200 15G+2 -0.00045 -0.00116 -0.00090 -0.00051 -0.00022
|
|
201 15G-2 0.00030 -0.00067 0.00157 0.00037 -0.00051
|
|
202 15G+3 -0.00111 0.00096 0.00000 -0.00046 -0.00080
|
|
203 15G-3 -0.00046 0.00000 -0.00214 -0.00053 0.00030
|
|
204 15G+4 0.00088 0.00103 -0.00026 0.00157 0.00178
|
|
205 15G-4 -0.00047 -0.00059 -0.00044 0.00003 -0.00157
|
|
206 4 H 1S -0.00076 0.00000 0.00861 -0.00054 -0.00031
|
|
207 2S 0.01157 0.00000 -0.03192 -0.01515 -0.00875
|
|
208 3S -0.02187 0.00000 0.75772 0.71123 0.41063
|
|
209 4S -1.62725 0.00000 -0.91901 -3.92217 -2.26447
|
|
210 5S -0.28308 0.00000 -0.41276 -1.57805 -0.91109
|
|
211 6PX -0.00179 -0.00022 0.00019 0.00627 0.00200
|
|
212 6PY 0.00298 0.00039 0.00011 0.00200 0.00396
|
|
213 6PZ 0.00156 0.00000 0.00224 0.00041 0.00024
|
|
214 7PX 0.01320 0.00015 -0.00361 -0.04659 -0.01631
|
|
215 7PY -0.02085 -0.00026 -0.00208 -0.01631 -0.02776
|
|
216 7PZ -0.01200 0.00000 -0.01544 -0.00458 -0.00265
|
|
217 8PX -0.04388 0.00253 0.13360 0.32709 0.16535
|
|
218 8PY 0.06430 -0.00439 0.07714 0.16535 0.13617
|
|
219 8PZ 0.03560 0.00000 0.06307 0.07889 0.04554
|
|
220 9PX 0.33919 -1.48074 0.20290 -2.09935 0.00616
|
|
221 9PY -0.87413 2.56472 0.11714 0.00616 -2.10646
|
|
222 9PZ -0.98506 0.00000 -1.92904 1.12010 0.64669
|
|
223 10D 0 -0.00301 0.00000 -0.00379 0.00693 0.00400
|
|
224 10D+1 -0.00379 -0.00244 -0.00807 0.00260 0.00375
|
|
225 10D-1 -0.00396 0.00423 -0.00466 0.00375 -0.00172
|
|
226 10D+2 0.00657 -0.01380 0.00008 -0.00749 0.00477
|
|
227 10D-2 -0.00143 0.00797 0.00013 -0.00388 -0.00749
|
|
228 11D 0 0.01391 0.00000 0.01949 -0.04093 -0.02363
|
|
229 11D+1 0.01888 0.01289 0.04738 -0.01085 -0.01716
|
|
230 11D-1 0.01932 -0.02233 0.02735 -0.01716 0.00896
|
|
231 11D+2 -0.02928 0.07773 0.00193 0.04434 -0.02512
|
|
232 11D-2 0.00584 -0.04488 0.00335 0.02608 0.04434
|
|
233 12D 0 -0.07263 0.00000 -0.19037 0.20381 0.11767
|
|
234 12D+1 -0.10841 -0.05426 -0.35549 0.14562 0.15793
|
|
235 12D-1 -0.13764 0.09399 -0.20524 0.15793 -0.03675
|
|
236 12D+2 0.14804 -0.52131 0.03242 -0.22951 0.26352
|
|
237 12D-2 -0.04590 0.30098 0.05616 -0.00150 -0.22951
|
|
238 13F 0 -0.00106 0.00000 -0.00363 -0.00321 -0.00186
|
|
239 13F+1 0.00068 -0.00178 0.00336 -0.00360 -0.00218
|
|
240 13F-1 0.00032 0.00307 0.00194 -0.00218 -0.00108
|
|
241 13F+2 -0.00120 -0.00005 0.00309 0.00035 -0.00175
|
|
242 13F-2 0.00176 0.00003 0.00535 -0.00134 0.00035
|
|
243 13F+3 -0.00032 0.00814 0.00000 0.00276 -0.00479
|
|
244 13F-3 -0.00016 0.00000 -0.00001 0.00343 0.00198
|
|
245 14F 0 0.00838 0.00000 0.02919 0.01003 0.00579
|
|
246 14F+1 -0.00855 0.01278 -0.03217 0.02455 0.01293
|
|
247 14F-1 -0.00340 -0.02214 -0.01857 0.01293 0.00963
|
|
248 14F+2 0.00930 0.00038 -0.02476 -0.00089 0.01808
|
|
249 14F-2 -0.01720 -0.00022 -0.04288 0.01706 -0.00089
|
|
250 14F+3 0.01044 -0.05929 0.00000 -0.02432 0.04213
|
|
251 14F-3 0.00127 0.00000 0.00613 -0.00952 -0.00550
|
|
252 15G 0 0.00046 0.00000 0.00097 -0.00080 -0.00046
|
|
253 15G+1 -0.00006 0.00015 0.00105 0.00000 -0.00012
|
|
254 15G-1 0.00047 -0.00026 0.00061 -0.00012 0.00014
|
|
255 15G+2 -0.00045 0.00116 -0.00090 0.00051 -0.00022
|
|
256 15G-2 -0.00030 -0.00067 -0.00157 0.00037 0.00051
|
|
257 15G+3 0.00111 0.00096 0.00000 -0.00046 0.00080
|
|
258 15G-3 -0.00046 0.00000 -0.00214 0.00053 0.00030
|
|
259 15G+4 0.00088 -0.00103 -0.00026 -0.00157 0.00178
|
|
260 15G-4 0.00047 -0.00059 0.00044 0.00003 0.00157
|
|
41 42 43 44 45
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.85242 0.93055 0.93055 0.97652 0.97652
|
|
1 1 Si 1S -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.03305 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.10348 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.62673 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -2.31929 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 1.39144 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 2.38710 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.03178 0.00000 -0.08377 0.00000
|
|
9 8PY 0.00000 0.00000 0.03178 0.00000 -0.08377
|
|
10 8PZ 0.10252 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 -0.05107 0.00000 0.12778 0.00000
|
|
12 9PY 0.00000 0.00000 -0.05107 0.00000 0.12778
|
|
13 9PZ -0.02836 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 -0.09027 0.00000 0.23697 0.00000
|
|
15 10PY 0.00000 0.00000 -0.09027 0.00000 0.23697
|
|
16 10PZ 0.13819 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 -0.15182 0.00000 0.05520 0.00000
|
|
18 11PY 0.00000 0.00000 -0.15182 0.00000 0.05520
|
|
19 11PZ -0.63796 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 2.16584 0.00000 -9.84478 0.00000
|
|
21 12PY 0.00000 0.00000 2.16584 0.00000 -9.84478
|
|
22 12PZ -0.24692 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 -0.42155 0.00000 0.38608 0.00000
|
|
24 13PY 0.00000 0.00000 -0.42155 0.00000 0.38608
|
|
25 13PZ -0.81656 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 -0.75647 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 -1.24040 0.00000 2.27240 0.00000
|
|
28 14D-1 0.00000 0.00000 -1.24040 0.00000 2.27240
|
|
29 14D+2 0.00000 0.00000 0.11728 0.00000 4.74919
|
|
30 14D-2 0.00000 0.11728 0.00000 4.74919 0.00000
|
|
31 15D 0 0.82234 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 -1.60120 0.00000 0.95407 0.00000
|
|
33 15D-1 0.00000 0.00000 -1.60120 0.00000 0.95407
|
|
34 15D+2 0.00000 0.00000 0.23078 0.00000 2.43846
|
|
35 15D-2 0.00000 0.23078 0.00000 2.43846 0.00000
|
|
36 16D 0 0.04568 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.12723 0.00000 -0.10168 0.00000
|
|
38 16D-1 0.00000 0.00000 0.12723 0.00000 -0.10168
|
|
39 16D+2 0.00000 0.00000 -0.00710 0.00000 -0.21565
|
|
40 16D-2 0.00000 -0.00710 0.00000 -0.21565 0.00000
|
|
41 17D 0 0.05696 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.08512 0.00000 0.00549 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.08512 0.00000 0.00549
|
|
44 17D+2 0.00000 0.00000 0.02534 0.00000 0.05905
|
|
45 17D-2 0.00000 0.02534 0.00000 0.05905 0.00000
|
|
46 18F 0 0.81207 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.99864 0.00000 0.43568 0.00000
|
|
48 18F-1 0.00000 0.00000 0.99864 0.00000 0.43568
|
|
49 18F+2 0.00000 0.00000 0.94271 0.00000 -2.00021
|
|
50 18F-2 0.00000 0.94271 0.00000 -2.00021 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -0.58070 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 -0.03453 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.02906 0.00000 0.26130 0.00000
|
|
55 19F-1 0.00000 0.00000 -0.02906 0.00000 0.26130
|
|
56 19F+2 0.00000 0.00000 0.13608 0.00000 -0.38060
|
|
57 19F-2 0.00000 0.13608 0.00000 -0.38060 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.15976 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 -0.01027 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.03705 0.00000 0.01982 0.00000
|
|
62 20F-1 0.00000 0.00000 0.03705 0.00000 0.01982
|
|
63 20F+2 0.00000 0.00000 0.02984 0.00000 -0.07907
|
|
64 20F-2 0.00000 0.02984 0.00000 -0.07907 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.08610 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.03003 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.10596 0.00000 -0.16787 0.00000
|
|
69 21G-1 0.00000 0.00000 0.10596 0.00000 -0.16787
|
|
70 21G+2 0.00000 0.00000 -0.18908 0.00000 -0.05120
|
|
71 21G-2 0.00000 -0.18908 0.00000 -0.05120 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.22225 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.11014 0.00000 -0.10457
|
|
75 21G-4 0.00000 -0.11014 0.00000 0.10457 0.00000
|
|
76 22G 0 -0.00557 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.03808 0.00000 -0.05230 0.00000
|
|
78 22G-1 0.00000 0.00000 0.03808 0.00000 -0.05230
|
|
79 22G+2 0.00000 0.00000 -0.01944 0.00000 -0.03347
|
|
80 22G-2 0.00000 -0.01944 0.00000 -0.03347 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 -0.02780 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.04533 0.00000 -0.04246
|
|
84 22G-4 0.00000 -0.04533 0.00000 0.04246 0.00000
|
|
85 23H 0 -0.03084 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.05099 0.00000 0.00448 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.05099 0.00000 0.00448
|
|
88 23H+2 0.00000 0.00000 -0.00594 0.00000 0.06318
|
|
89 23H-2 0.00000 -0.00594 0.00000 0.06318 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.01124 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.06784 0.00000 0.02995
|
|
93 23H-4 0.00000 0.06784 0.00000 -0.02995 0.00000
|
|
94 23H+5 0.00000 0.02764 0.00000 0.08302 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.02764 0.00000 -0.08302
|
|
96 2 H 1S -0.01355 0.00000 0.00230 0.00000 -0.02270
|
|
97 2S 0.04929 0.00000 0.05637 0.00000 -0.13479
|
|
98 3S -0.82371 0.00000 -0.33549 0.00000 0.27185
|
|
99 4S 0.13723 0.00000 -1.90592 0.00000 11.84813
|
|
100 5S -0.85178 0.00000 0.59043 0.00000 -1.22552
|
|
101 6PX 0.00000 0.00404 0.00000 0.01213 0.00000
|
|
102 6PY -0.00511 0.00000 0.00243 0.00000 -0.01821
|
|
103 6PZ -0.00774 0.00000 -0.01357 0.00000 0.00616
|
|
104 7PX 0.00000 -0.01847 0.00000 -0.06422 0.00000
|
|
105 7PY 0.02683 0.00000 -0.02239 0.00000 0.11278
|
|
106 7PZ 0.03978 0.00000 0.07215 0.00000 -0.03885
|
|
107 8PX 0.00000 0.05319 0.00000 0.24584 0.00000
|
|
108 8PY 0.00982 0.00000 0.19269 0.00000 -0.68159
|
|
109 8PZ -0.17082 0.00000 -0.31008 0.00000 0.23519
|
|
110 9PX 0.00000 -0.69273 0.00000 -1.81742 0.00000
|
|
111 9PY -0.06546 0.00000 0.89526 0.00000 -2.27273
|
|
112 9PZ 0.66907 0.00000 2.11566 0.00000 0.50940
|
|
113 10D 0 -0.00370 0.00000 -0.00276 0.00000 -0.00177
|
|
114 10D+1 0.00000 -0.00438 0.00000 0.00031 0.00000
|
|
115 10D-1 0.00150 0.00000 -0.00359 0.00000 0.00272
|
|
116 10D+2 -0.00531 0.00000 -0.00152 0.00000 0.00523
|
|
117 10D-2 0.00000 -0.00485 0.00000 -0.00239 0.00000
|
|
118 11D 0 0.01761 0.00000 0.00572 0.00000 0.00401
|
|
119 11D+1 0.00000 0.02125 0.00000 0.00012 0.00000
|
|
120 11D-1 0.00372 0.00000 0.03339 0.00000 -0.01555
|
|
121 11D+2 0.03019 0.00000 0.00612 0.00000 -0.02894
|
|
122 11D-2 0.00000 0.01281 0.00000 -0.00137 0.00000
|
|
123 12D 0 -0.06777 0.00000 0.14845 0.00000 -0.17357
|
|
124 12D+1 0.00000 -0.12315 0.00000 -0.05345 0.00000
|
|
125 12D-1 -0.05652 0.00000 -0.22049 0.00000 -0.20740
|
|
126 12D+2 -0.13743 0.00000 0.16426 0.00000 -0.27769
|
|
127 12D-2 0.00000 0.11416 0.00000 0.15250 0.00000
|
|
128 13F 0 0.00252 0.00000 0.00456 0.00000 -0.00009
|
|
129 13F+1 0.00000 -0.00123 0.00000 -0.00135 0.00000
|
|
130 13F-1 0.00082 0.00000 0.00744 0.00000 0.00198
|
|
131 13F+2 0.00486 0.00000 0.00755 0.00000 -0.00069
|
|
132 13F-2 0.00000 -0.00371 0.00000 -0.00394 0.00000
|
|
133 13F+3 0.00000 -0.00634 0.00000 -0.00842 0.00000
|
|
134 13F-3 -0.00147 0.00000 0.00181 0.00000 0.00091
|
|
135 14F 0 -0.01463 0.00000 -0.02387 0.00000 -0.01586
|
|
136 14F+1 0.00000 0.00998 0.00000 0.00658 0.00000
|
|
137 14F-1 -0.00132 0.00000 -0.05987 0.00000 -0.00003
|
|
138 14F+2 -0.02827 0.00000 -0.04222 0.00000 -0.02186
|
|
139 14F-2 0.00000 0.02815 0.00000 0.03191 0.00000
|
|
140 14F+3 0.00000 0.05114 0.00000 0.05575 0.00000
|
|
141 14F-3 0.01339 0.00000 -0.02575 0.00000 0.02356
|
|
142 15G 0 -0.00001 0.00000 -0.00184 0.00000 -0.00010
|
|
143 15G+1 0.00000 0.00051 0.00000 0.00046 0.00000
|
|
144 15G-1 0.00073 0.00000 -0.00023 0.00000 0.00081
|
|
145 15G+2 -0.00013 0.00000 -0.00253 0.00000 -0.00018
|
|
146 15G-2 0.00000 -0.00102 0.00000 0.00088 0.00000
|
|
147 15G+3 0.00000 0.00126 0.00000 0.00216 0.00000
|
|
148 15G-3 0.00124 0.00000 0.00088 0.00000 0.00164
|
|
149 15G+4 0.00082 0.00000 -0.00118 0.00000 0.00143
|
|
150 15G-4 0.00000 -0.00275 0.00000 -0.00094 0.00000
|
|
151 3 H 1S -0.01355 0.00199 -0.00115 -0.01966 0.01135
|
|
152 2S 0.04929 0.04882 -0.02819 -0.11674 0.06740
|
|
153 3S -0.82371 -0.29054 0.16775 0.23543 -0.13593
|
|
154 4S 0.13723 -1.65058 0.95296 10.26078 -5.92406
|
|
155 5S -0.85178 0.51133 -0.29522 -1.06133 0.61276
|
|
156 6PX -0.00443 0.00283 0.00070 -0.01062 0.01314
|
|
157 6PY 0.00256 0.00070 0.00364 0.01314 0.00455
|
|
158 6PZ -0.00774 -0.01175 0.00678 0.00533 -0.00308
|
|
159 7PX 0.02324 -0.02141 0.00170 0.06853 -0.07664
|
|
160 7PY -0.01342 0.00170 -0.01945 -0.07664 -0.01997
|
|
161 7PZ 0.03978 0.06248 -0.03608 -0.03365 0.01943
|
|
162 8PX 0.00850 0.15782 -0.06041 -0.44974 0.40159
|
|
163 8PY -0.00491 -0.06041 0.08806 0.40159 0.01398
|
|
164 8PZ -0.17082 -0.26854 0.15504 0.20368 -0.11759
|
|
165 9PX -0.05669 0.49826 -0.68762 -2.15891 0.19716
|
|
166 9PY 0.03273 -0.68762 -0.29573 0.19716 -1.93125
|
|
167 9PZ 0.66907 1.83222 -1.05783 0.44115 -0.25470
|
|
168 10D 0 -0.00370 -0.00239 0.00138 -0.00153 0.00089
|
|
169 10D+1 0.00130 -0.00379 -0.00034 0.00212 -0.00104
|
|
170 10D-1 -0.00075 -0.00034 -0.00418 -0.00104 0.00091
|
|
171 10D+2 0.00265 -0.00144 -0.00402 -0.00330 -0.00049
|
|
172 10D-2 -0.00460 -0.00235 -0.00144 0.00333 -0.00330
|
|
173 11D 0 0.01761 0.00495 -0.00286 0.00348 -0.00201
|
|
174 11D+1 0.00322 0.03036 -0.00526 -0.01163 0.00678
|
|
175 11D-1 -0.00186 -0.00526 0.02428 0.00678 -0.00380
|
|
176 11D+2 -0.01510 0.00289 0.01114 0.01194 -0.00826
|
|
177 11D-2 0.02615 0.00780 0.00289 -0.02205 0.01194
|
|
178 12D 0 -0.06777 0.12857 -0.07423 -0.15032 0.08679
|
|
179 12D+1 -0.04895 -0.19615 0.04215 -0.16891 0.06666
|
|
180 12D-1 0.02826 0.04215 -0.14749 0.06666 -0.09194
|
|
181 12D+2 0.06871 -0.02169 0.12669 0.18628 0.04495
|
|
182 12D-2 -0.11902 0.15173 -0.02169 -0.17014 0.18628
|
|
183 13F 0 0.00252 0.00395 -0.00228 -0.00008 0.00005
|
|
184 13F+1 0.00071 0.00527 -0.00376 0.00115 -0.00144
|
|
185 13F-1 -0.00041 -0.00376 0.00094 -0.00144 -0.00052
|
|
186 13F+2 -0.00243 -0.00488 -0.00089 -0.00141 -0.00312
|
|
187 13F-2 0.00421 0.00473 -0.00488 -0.00150 -0.00141
|
|
188 13F+3 0.00000 0.00317 0.00549 0.00421 0.00730
|
|
189 13F-3 -0.00147 0.00157 -0.00091 0.00079 -0.00046
|
|
190 14F 0 -0.01463 -0.02067 0.01194 -0.01373 0.00793
|
|
191 14F+1 -0.00115 -0.04241 0.03025 0.00162 0.00286
|
|
192 14F-1 0.00066 0.03025 -0.00748 0.00286 0.00493
|
|
193 14F+2 0.01413 0.03047 0.01056 0.02328 0.01847
|
|
194 14F-2 -0.02448 -0.02463 0.03047 -0.00841 0.02328
|
|
195 14F+3 0.00000 -0.02557 -0.04429 -0.02788 -0.04828
|
|
196 14F-3 0.01339 -0.02230 0.01287 0.02040 -0.01178
|
|
197 15G 0 -0.00001 -0.00159 0.00092 -0.00008 0.00005
|
|
198 15G+1 0.00063 -0.00005 0.00032 0.00072 -0.00015
|
|
199 15G-1 -0.00036 0.00032 0.00033 -0.00015 0.00055
|
|
200 15G+2 0.00006 0.00065 -0.00140 0.00046 0.00062
|
|
201 15G-2 -0.00011 -0.00215 0.00065 0.00009 0.00046
|
|
202 15G+3 0.00000 -0.00063 -0.00109 -0.00108 -0.00187
|
|
203 15G-3 0.00124 0.00076 -0.00044 0.00142 -0.00082
|
|
204 15G+4 -0.00041 0.00170 0.00177 -0.00021 0.00106
|
|
205 15G-4 -0.00071 0.00020 -0.00170 -0.00131 0.00021
|
|
206 4 H 1S -0.01355 -0.00199 -0.00115 0.01966 0.01135
|
|
207 2S 0.04929 -0.04882 -0.02819 0.11674 0.06740
|
|
208 3S -0.82371 0.29054 0.16775 -0.23543 -0.13593
|
|
209 4S 0.13723 1.65058 0.95296 -10.26078 -5.92406
|
|
210 5S -0.85178 -0.51133 -0.29522 1.06133 0.61276
|
|
211 6PX 0.00443 0.00283 -0.00070 -0.01062 -0.01314
|
|
212 6PY 0.00256 -0.00070 0.00364 -0.01314 0.00455
|
|
213 6PZ -0.00774 0.01175 0.00678 -0.00533 -0.00308
|
|
214 7PX -0.02324 -0.02141 -0.00170 0.06853 0.07664
|
|
215 7PY -0.01342 -0.00170 -0.01945 0.07664 -0.01997
|
|
216 7PZ 0.03978 -0.06248 -0.03608 0.03365 0.01943
|
|
217 8PX -0.00850 0.15782 0.06041 -0.44974 -0.40159
|
|
218 8PY -0.00491 0.06041 0.08806 -0.40159 0.01398
|
|
219 8PZ -0.17082 0.26854 0.15504 -0.20368 -0.11759
|
|
220 9PX 0.05669 0.49826 0.68762 -2.15891 -0.19716
|
|
221 9PY 0.03273 0.68762 -0.29573 -0.19716 -1.93125
|
|
222 9PZ 0.66907 -1.83222 -1.05783 -0.44115 -0.25470
|
|
223 10D 0 -0.00370 0.00239 0.00138 0.00153 0.00089
|
|
224 10D+1 -0.00130 -0.00379 0.00034 0.00212 0.00104
|
|
225 10D-1 -0.00075 0.00034 -0.00418 0.00104 0.00091
|
|
226 10D+2 0.00265 0.00144 -0.00402 0.00330 -0.00049
|
|
227 10D-2 0.00460 -0.00235 0.00144 0.00333 0.00330
|
|
228 11D 0 0.01761 -0.00495 -0.00286 -0.00348 -0.00201
|
|
229 11D+1 -0.00322 0.03036 0.00526 -0.01163 -0.00678
|
|
230 11D-1 -0.00186 0.00526 0.02428 -0.00678 -0.00380
|
|
231 11D+2 -0.01510 -0.00289 0.01114 -0.01194 -0.00826
|
|
232 11D-2 -0.02615 0.00780 -0.00289 -0.02205 -0.01194
|
|
233 12D 0 -0.06777 -0.12857 -0.07423 0.15032 0.08679
|
|
234 12D+1 0.04895 -0.19615 -0.04215 -0.16891 -0.06666
|
|
235 12D-1 0.02826 -0.04215 -0.14749 -0.06666 -0.09194
|
|
236 12D+2 0.06871 0.02169 0.12669 -0.18628 0.04495
|
|
237 12D-2 0.11902 0.15173 0.02169 -0.17014 -0.18628
|
|
238 13F 0 0.00252 -0.00395 -0.00228 0.00008 0.00005
|
|
239 13F+1 -0.00071 0.00527 0.00376 0.00115 0.00144
|
|
240 13F-1 -0.00041 0.00376 0.00094 0.00144 -0.00052
|
|
241 13F+2 -0.00243 0.00488 -0.00089 0.00141 -0.00312
|
|
242 13F-2 -0.00421 0.00473 0.00488 -0.00150 0.00141
|
|
243 13F+3 0.00000 0.00317 -0.00549 0.00421 -0.00730
|
|
244 13F-3 -0.00147 -0.00157 -0.00091 -0.00079 -0.00046
|
|
245 14F 0 -0.01463 0.02067 0.01194 0.01373 0.00793
|
|
246 14F+1 0.00115 -0.04241 -0.03025 0.00162 -0.00286
|
|
247 14F-1 0.00066 -0.03025 -0.00748 -0.00286 0.00493
|
|
248 14F+2 0.01413 -0.03047 0.01056 -0.02328 0.01847
|
|
249 14F-2 0.02448 -0.02463 -0.03047 -0.00841 -0.02328
|
|
250 14F+3 0.00000 -0.02557 0.04429 -0.02788 0.04828
|
|
251 14F-3 0.01339 0.02230 0.01287 -0.02040 -0.01178
|
|
252 15G 0 -0.00001 0.00159 0.00092 0.00008 0.00005
|
|
253 15G+1 -0.00063 -0.00005 -0.00032 0.00072 0.00015
|
|
254 15G-1 -0.00036 -0.00032 0.00033 0.00015 0.00055
|
|
255 15G+2 0.00006 -0.00065 -0.00140 -0.00046 0.00062
|
|
256 15G-2 0.00011 -0.00215 -0.00065 0.00009 -0.00046
|
|
257 15G+3 0.00000 -0.00063 0.00109 -0.00108 0.00187
|
|
258 15G-3 0.00124 -0.00076 -0.00044 -0.00142 -0.00082
|
|
259 15G+4 -0.00041 -0.00170 0.00177 0.00021 0.00106
|
|
260 15G-4 0.00071 0.00020 0.00170 -0.00131 -0.00021
|
|
46 47 48 49 50
|
|
(A1)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.99304 1.01343 1.11853 1.11853 1.36764
|
|
1 1 Si 1S -0.03927 0.03633 0.00000 0.00000 0.00000
|
|
2 2S 0.03087 -0.10342 0.00000 0.00000 0.00000
|
|
3 3S -0.31029 0.00615 0.00000 0.00000 0.00000
|
|
4 4S -0.56069 -1.36128 0.00000 0.00000 0.00000
|
|
5 5S -2.30498 5.20316 0.00000 0.00000 0.00000
|
|
6 6S 17.37890 1.56247 0.00000 0.00000 0.00000
|
|
7 7S -3.60915 4.93103 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.02135 0.00000 0.07172
|
|
9 8PY 0.00000 0.00000 0.00000 0.02135 0.00000
|
|
10 8PZ 0.03384 0.01801 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.08213 0.00000 -0.00954
|
|
12 9PY 0.00000 0.00000 0.00000 0.08213 0.00000
|
|
13 9PZ 0.04971 -0.04557 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.51024 0.00000 0.35044
|
|
15 10PY 0.00000 0.00000 0.00000 0.51024 0.00000
|
|
16 10PZ 0.30567 -0.01269 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 -3.26852 0.00000 -2.86145
|
|
18 11PY 0.00000 0.00000 0.00000 -3.26852 0.00000
|
|
19 11PZ -1.62932 -0.99401 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 -10.02427 0.00000 -14.33135
|
|
21 12PY 0.00000 0.00000 0.00000 -10.02427 0.00000
|
|
22 12PZ -3.25612 -1.37533 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.18687 0.00000 -0.66432
|
|
24 13PY 0.00000 0.00000 0.00000 0.18687 0.00000
|
|
25 13PZ 0.45663 -0.57296 0.00000 0.00000 0.00000
|
|
26 14D 0 -0.09737 0.05959 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 1.66756 0.00000 3.01563
|
|
28 14D-1 0.00000 0.00000 0.00000 1.66756 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 2.01861 0.00000
|
|
30 14D-2 0.00000 0.00000 2.01861 0.00000 4.87034
|
|
31 15D 0 -1.33019 0.12919 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 1.25226 0.00000 1.93557
|
|
33 15D-1 0.00000 0.00000 0.00000 1.25226 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 1.91861 0.00000
|
|
35 15D-2 0.00000 0.00000 1.91861 0.00000 3.14661
|
|
36 16D 0 0.05630 -0.18403 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.03122 0.00000 0.03654
|
|
38 16D-1 0.00000 0.00000 0.00000 0.03122 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.01453 0.00000
|
|
40 16D-2 0.00000 0.00000 0.01453 0.00000 0.03221
|
|
41 17D 0 0.01283 0.03476 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.02073 0.00000 0.04264
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.02073 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 -0.03686 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.03686 0.00000 0.07124
|
|
46 18F 0 -0.02813 -0.14098 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.31350 0.00000 0.72759
|
|
48 18F-1 0.00000 0.00000 0.00000 0.31350 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.38686 0.00000
|
|
50 18F-2 0.00000 0.00000 0.38686 0.00000 -1.48137
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.90876 0.84559 0.00000 0.00000 0.00000
|
|
53 19F 0 0.51412 -0.45440 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.19760 0.00000 -0.13156
|
|
55 19F-1 0.00000 0.00000 0.00000 0.19760 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 -0.55042 0.00000
|
|
57 19F-2 0.00000 0.00000 -0.55042 0.00000 -0.20905
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -1.12171 0.81218 0.00000 0.00000 0.00000
|
|
60 20F 0 0.06582 0.12789 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.06417 0.00000 0.09228
|
|
62 20F-1 0.00000 0.00000 0.00000 0.06417 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 -0.05959 0.00000
|
|
64 20F-2 0.00000 0.00000 -0.05959 0.00000 -0.11524
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 -0.06898 -0.19779 0.00000 0.00000 0.00000
|
|
67 21G 0 0.07477 -0.04757 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.03082 0.00000 0.34303
|
|
69 21G-1 0.00000 0.00000 0.00000 0.03082 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 -0.01861 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.01861 0.00000 0.11613
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 -0.01975 -0.55220 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.18598 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.18598 0.00000 -0.20869
|
|
76 22G 0 0.01138 -0.02059 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.04506 0.00000 -0.10662
|
|
78 22G-1 0.00000 0.00000 0.00000 -0.04506 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 -0.01453 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.01453 0.00000 -0.02960
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.09500 0.00152 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 -0.07143 0.00000
|
|
84 22G-4 0.00000 0.00000 0.07143 0.00000 0.05019
|
|
85 23H 0 -0.00542 0.09783 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 -0.00063 0.00000 0.00746
|
|
87 23H-1 0.00000 0.00000 0.00000 -0.00063 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 -0.02539 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.02539 0.00000 -0.00475
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.03364 -0.01858 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 -0.05589 0.00000
|
|
93 23H-4 0.00000 0.00000 0.05589 0.00000 0.04292
|
|
94 23H+5 0.00000 0.00000 -0.00596 0.00000 0.00949
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00596 0.00000
|
|
96 2 H 1S 0.03050 -0.00708 0.00000 -0.04254 0.00000
|
|
97 2S 0.02508 -0.11106 0.00000 0.01017 0.00000
|
|
98 3S 0.99144 1.70955 0.00000 -2.28849 0.00000
|
|
99 4S -7.02832 -3.12654 0.00000 14.20178 0.00000
|
|
100 5S 1.56576 -1.43301 0.00000 -1.05520 0.00000
|
|
101 6PX 0.00000 0.00000 -0.00998 0.00000 0.00027
|
|
102 6PY 0.01205 -0.01382 0.00000 -0.01570 0.00000
|
|
103 6PZ -0.01191 0.00083 0.00000 0.00263 0.00000
|
|
104 7PX 0.00000 0.00000 0.05625 0.00000 0.00529
|
|
105 7PY -0.06724 0.08590 0.00000 0.07771 0.00000
|
|
106 7PZ 0.06591 -0.00681 0.00000 -0.01237 0.00000
|
|
107 8PX 0.00000 0.00000 -0.26652 0.00000 -0.04333
|
|
108 8PY 0.25127 -0.72573 0.00000 -0.11959 0.00000
|
|
109 8PZ -0.27114 0.12964 0.00000 -0.02105 0.00000
|
|
110 9PX 0.00000 0.00000 0.92803 0.00000 -0.45335
|
|
111 9PY 3.10554 2.81287 0.00000 -5.30565 0.00000
|
|
112 9PZ -0.34119 -0.38597 0.00000 2.05303 0.00000
|
|
113 10D 0 0.00586 0.00780 0.00000 -0.00150 0.00000
|
|
114 10D+1 0.00000 0.00000 -0.00244 0.00000 -0.00100
|
|
115 10D-1 0.00447 0.00555 0.00000 -0.00600 0.00000
|
|
116 10D+2 0.00650 0.00934 0.00000 -0.01365 0.00000
|
|
117 10D-2 0.00000 0.00000 -0.00336 0.00000 -0.00335
|
|
118 11D 0 -0.03534 -0.05142 0.00000 0.02535 0.00000
|
|
119 11D+1 0.00000 0.00000 0.01086 0.00000 0.00531
|
|
120 11D-1 -0.02853 -0.04180 0.00000 0.05302 0.00000
|
|
121 11D+2 -0.04501 -0.07249 0.00000 0.09758 0.00000
|
|
122 11D-2 0.00000 0.00000 0.01977 0.00000 0.01140
|
|
123 12D 0 0.24105 0.20017 0.00000 -0.31352 0.00000
|
|
124 12D+1 0.00000 0.00000 -0.06383 0.00000 -0.05080
|
|
125 12D-1 0.35253 0.15694 0.00000 -0.48821 0.00000
|
|
126 12D+2 0.46332 0.30043 0.00000 -0.79098 0.00000
|
|
127 12D-2 0.00000 0.00000 0.01016 0.00000 0.09614
|
|
128 13F 0 -0.00179 -0.00383 0.00000 0.00942 0.00000
|
|
129 13F+1 0.00000 0.00000 0.00149 0.00000 0.00011
|
|
130 13F-1 0.00340 0.00861 0.00000 -0.00708 0.00000
|
|
131 13F+2 -0.00479 -0.00940 0.00000 0.01069 0.00000
|
|
132 13F-2 0.00000 0.00000 -0.00110 0.00000 -0.00182
|
|
133 13F+3 0.00000 0.00000 0.00153 0.00000 -0.00301
|
|
134 13F-3 0.00371 0.00991 0.00000 -0.01328 0.00000
|
|
135 14F 0 0.02322 0.02096 0.00000 -0.06695 0.00000
|
|
136 14F+1 0.00000 0.00000 -0.00582 0.00000 0.00119
|
|
137 14F-1 -0.02418 -0.04982 0.00000 0.04815 0.00000
|
|
138 14F+2 0.04484 0.05194 0.00000 -0.08068 0.00000
|
|
139 14F-2 0.00000 0.00000 0.00498 0.00000 0.01360
|
|
140 14F+3 0.00000 0.00000 -0.00356 0.00000 0.02430
|
|
141 14F-3 -0.04077 -0.06375 0.00000 0.09736 0.00000
|
|
142 15G 0 -0.00079 -0.00093 0.00000 -0.00019 0.00000
|
|
143 15G+1 0.00000 0.00000 -0.00048 0.00000 0.00006
|
|
144 15G-1 -0.00151 -0.00098 0.00000 0.00274 0.00000
|
|
145 15G+2 -0.00104 -0.00105 0.00000 0.00006 0.00000
|
|
146 15G-2 0.00000 0.00000 -0.00058 0.00000 0.00007
|
|
147 15G+3 0.00000 0.00000 -0.00176 0.00000 0.00004
|
|
148 15G-3 -0.00205 -0.00274 0.00000 0.00294 0.00000
|
|
149 15G+4 -0.00232 -0.00367 0.00000 0.00224 0.00000
|
|
150 15G-4 0.00000 0.00000 0.00054 0.00000 0.00023
|
|
151 3 H 1S 0.03050 -0.00708 -0.03684 0.02127 0.03723
|
|
152 2S 0.02508 -0.11106 0.00881 -0.00509 -0.13001
|
|
153 3S 0.99144 1.70955 -1.98189 1.14425 0.01073
|
|
154 4S -7.02832 -3.12654 12.29911 -7.10089 14.50120
|
|
155 5S 1.56576 -1.43301 -0.91383 0.52760 0.85018
|
|
156 6PX 0.01044 -0.01197 -0.01427 0.00248 0.00544
|
|
157 6PY -0.00603 0.00691 0.00248 -0.01141 -0.00298
|
|
158 6PZ -0.01191 0.00083 0.00227 -0.00131 -0.00117
|
|
159 7PX -0.05823 0.07439 0.07235 -0.00929 -0.00912
|
|
160 7PY 0.03362 -0.04295 -0.00929 0.06162 0.00832
|
|
161 7PZ 0.06591 -0.00681 -0.01071 0.00618 0.00299
|
|
162 8PX 0.21760 -0.62850 -0.15633 -0.06362 0.17095
|
|
163 8PY -0.12563 0.36286 -0.06362 -0.22979 -0.12371
|
|
164 8PZ -0.27114 0.12964 -0.01823 0.01052 -0.06296
|
|
165 9PX 2.68948 2.43602 -3.74723 2.69926 -5.16509
|
|
166 9PY -1.55277 -1.40644 2.69926 -0.63039 2.72032
|
|
167 9PZ -0.34119 -0.38597 1.77797 -1.02651 1.69708
|
|
168 10D 0 0.00586 0.00780 -0.00130 0.00075 -0.00846
|
|
169 10D+1 0.00387 0.00480 -0.00511 0.00154 -0.00384
|
|
170 10D-1 -0.00223 -0.00277 0.00154 -0.00333 0.00164
|
|
171 10D+2 -0.00325 -0.00467 0.00446 -0.00593 -0.00260
|
|
172 10D-2 0.00563 0.00809 -0.01108 0.00446 0.00116
|
|
173 11D 0 -0.03534 -0.05142 0.02196 -0.01268 0.04946
|
|
174 11D+1 -0.02471 -0.03620 0.04248 -0.01826 0.03022
|
|
175 11D-1 0.01427 0.02090 -0.01826 0.02140 -0.01438
|
|
176 11D+2 0.02250 0.03625 -0.03369 0.03922 -0.00459
|
|
177 11D-2 -0.03898 -0.06278 0.07813 -0.03369 0.01935
|
|
178 12D 0 0.24105 0.20017 -0.27152 0.15676 -0.36319
|
|
179 12D+1 0.30530 0.13591 -0.38212 0.18376 -0.30897
|
|
180 12D-1 -0.17626 -0.07847 0.18376 -0.16992 0.14906
|
|
181 12D+2 -0.23166 -0.15021 0.34690 -0.19013 0.29127
|
|
182 12D-2 0.40125 0.26018 -0.59070 0.34690 -0.40836
|
|
183 13F 0 -0.00179 -0.00383 0.00816 -0.00471 0.00391
|
|
184 13F+1 0.00295 0.00746 -0.00493 0.00371 -0.00351
|
|
185 13F-1 -0.00170 -0.00430 0.00371 -0.00065 0.00209
|
|
186 13F+2 0.00239 0.00470 -0.00510 0.00185 -0.00372
|
|
187 13F-2 -0.00415 -0.00814 0.00774 -0.00510 0.00463
|
|
188 13F+3 0.00000 0.00000 -0.00077 -0.00133 0.00151
|
|
189 13F-3 0.00371 0.00991 -0.01150 0.00664 -0.01184
|
|
190 14F 0 0.02322 0.02096 -0.05798 0.03347 -0.03550
|
|
191 14F+1 -0.02094 -0.04315 0.03466 -0.02337 0.02980
|
|
192 14F-1 0.01209 0.02491 -0.02337 0.00767 -0.01652
|
|
193 14F+2 -0.02242 -0.02597 0.03709 -0.01643 0.03190
|
|
194 14F-2 0.03883 0.04498 -0.05927 0.03709 -0.04165
|
|
195 14F+3 0.00000 0.00000 0.00178 0.00309 -0.01215
|
|
196 14F-3 -0.04077 -0.06375 0.08432 -0.04868 0.09016
|
|
197 15G 0 -0.00079 -0.00093 -0.00017 0.00010 -0.00004
|
|
198 15G+1 -0.00130 -0.00085 0.00194 -0.00139 0.00149
|
|
199 15G-1 0.00075 0.00049 -0.00139 0.00033 -0.00082
|
|
200 15G+2 0.00052 0.00053 -0.00027 -0.00042 -0.00009
|
|
201 15G-2 -0.00090 -0.00091 -0.00010 -0.00027 0.00022
|
|
202 15G+3 0.00000 0.00000 0.00088 0.00152 -0.00002
|
|
203 15G-3 -0.00205 -0.00274 0.00255 -0.00147 0.00170
|
|
204 15G+4 0.00116 0.00184 -0.00121 0.00015 -0.00097
|
|
205 15G-4 0.00201 0.00318 -0.00154 0.00121 -0.00144
|
|
206 4 H 1S 0.03050 -0.00708 0.03684 0.02127 -0.03723
|
|
207 2S 0.02508 -0.11106 -0.00881 -0.00509 0.13001
|
|
208 3S 0.99144 1.70955 1.98189 1.14425 -0.01073
|
|
209 4S -7.02832 -3.12654 -12.29911 -7.10089 -14.50120
|
|
210 5S 1.56576 -1.43301 0.91383 0.52760 -0.85018
|
|
211 6PX -0.01044 0.01197 -0.01427 -0.00248 0.00544
|
|
212 6PY -0.00603 0.00691 -0.00248 -0.01141 0.00298
|
|
213 6PZ -0.01191 0.00083 -0.00227 -0.00131 0.00117
|
|
214 7PX 0.05823 -0.07439 0.07235 0.00929 -0.00912
|
|
215 7PY 0.03362 -0.04295 0.00929 0.06162 -0.00832
|
|
216 7PZ 0.06591 -0.00681 0.01071 0.00618 -0.00299
|
|
217 8PX -0.21760 0.62850 -0.15633 0.06362 0.17095
|
|
218 8PY -0.12563 0.36286 0.06362 -0.22979 0.12371
|
|
219 8PZ -0.27114 0.12964 0.01823 0.01052 0.06296
|
|
220 9PX -2.68948 -2.43602 -3.74723 -2.69926 -5.16509
|
|
221 9PY -1.55277 -1.40644 -2.69926 -0.63039 -2.72032
|
|
222 9PZ -0.34119 -0.38597 -1.77797 -1.02651 -1.69708
|
|
223 10D 0 0.00586 0.00780 0.00130 0.00075 0.00846
|
|
224 10D+1 -0.00387 -0.00480 -0.00511 -0.00154 -0.00384
|
|
225 10D-1 -0.00223 -0.00277 -0.00154 -0.00333 -0.00164
|
|
226 10D+2 -0.00325 -0.00467 -0.00446 -0.00593 0.00260
|
|
227 10D-2 -0.00563 -0.00809 -0.01108 -0.00446 0.00116
|
|
228 11D 0 -0.03534 -0.05142 -0.02196 -0.01268 -0.04946
|
|
229 11D+1 0.02471 0.03620 0.04248 0.01826 0.03022
|
|
230 11D-1 0.01427 0.02090 0.01826 0.02140 0.01438
|
|
231 11D+2 0.02250 0.03625 0.03369 0.03922 0.00459
|
|
232 11D-2 0.03898 0.06278 0.07813 0.03369 0.01935
|
|
233 12D 0 0.24105 0.20017 0.27152 0.15676 0.36319
|
|
234 12D+1 -0.30530 -0.13591 -0.38212 -0.18376 -0.30897
|
|
235 12D-1 -0.17626 -0.07847 -0.18376 -0.16992 -0.14906
|
|
236 12D+2 -0.23166 -0.15021 -0.34690 -0.19013 -0.29127
|
|
237 12D-2 -0.40125 -0.26018 -0.59070 -0.34690 -0.40836
|
|
238 13F 0 -0.00179 -0.00383 -0.00816 -0.00471 -0.00391
|
|
239 13F+1 -0.00295 -0.00746 -0.00493 -0.00371 -0.00351
|
|
240 13F-1 -0.00170 -0.00430 -0.00371 -0.00065 -0.00209
|
|
241 13F+2 0.00239 0.00470 0.00510 0.00185 0.00372
|
|
242 13F-2 0.00415 0.00814 0.00774 0.00510 0.00463
|
|
243 13F+3 0.00000 0.00000 -0.00077 0.00133 0.00151
|
|
244 13F-3 0.00371 0.00991 0.01150 0.00664 0.01184
|
|
245 14F 0 0.02322 0.02096 0.05798 0.03347 0.03550
|
|
246 14F+1 0.02094 0.04315 0.03466 0.02337 0.02980
|
|
247 14F-1 0.01209 0.02491 0.02337 0.00767 0.01652
|
|
248 14F+2 -0.02242 -0.02597 -0.03709 -0.01643 -0.03190
|
|
249 14F-2 -0.03883 -0.04498 -0.05927 -0.03709 -0.04165
|
|
250 14F+3 0.00000 0.00000 0.00178 -0.00309 -0.01215
|
|
251 14F-3 -0.04077 -0.06375 -0.08432 -0.04868 -0.09016
|
|
252 15G 0 -0.00079 -0.00093 0.00017 0.00010 0.00004
|
|
253 15G+1 0.00130 0.00085 0.00194 0.00139 0.00149
|
|
254 15G-1 0.00075 0.00049 0.00139 0.00033 0.00082
|
|
255 15G+2 0.00052 0.00053 0.00027 -0.00042 0.00009
|
|
256 15G-2 0.00090 0.00091 -0.00010 0.00027 0.00022
|
|
257 15G+3 0.00000 0.00000 0.00088 -0.00152 -0.00002
|
|
258 15G-3 -0.00205 -0.00274 -0.00255 -0.00147 -0.00170
|
|
259 15G+4 0.00116 0.00184 0.00121 0.00015 0.00097
|
|
260 15G-4 -0.00201 -0.00318 -0.00154 -0.00121 -0.00144
|
|
51 52 53 54 55
|
|
(E)--V (A1)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.36764 1.39915 1.41287 1.44690 1.44690
|
|
1 1 Si 1S 0.00000 -0.01885 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.05939 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.02824 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.60757 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -10.84103 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 39.27076 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 3.67617 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.00062
|
|
9 8PY 0.07172 0.00000 0.00000 -0.00062 0.00000
|
|
10 8PZ 0.00000 0.08496 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 -0.00828
|
|
12 9PY -0.00954 0.00000 0.00000 -0.00828 0.00000
|
|
13 9PZ 0.00000 0.01832 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.04293
|
|
15 10PY 0.35044 0.00000 0.00000 -0.04293 0.00000
|
|
16 10PZ 0.00000 0.33630 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.15335
|
|
18 11PY -2.86145 0.00000 0.00000 0.15335 0.00000
|
|
19 11PZ 0.00000 -1.86678 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 2.24971
|
|
21 12PY -14.33135 0.00000 0.00000 2.24971 0.00000
|
|
22 12PZ 0.00000 -8.30348 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.13073
|
|
24 13PY -0.66432 0.00000 0.00000 0.13073 0.00000
|
|
25 13PZ 0.00000 -0.02737 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 -3.76791 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.02031
|
|
28 14D-1 3.01563 0.00000 0.00000 -0.02031 0.00000
|
|
29 14D+2 4.87034 0.00000 0.00000 -0.67261 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 -0.67261
|
|
31 15D 0 0.00000 -3.44487 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.71577
|
|
33 15D-1 1.93557 0.00000 0.00000 0.71577 0.00000
|
|
34 15D+2 3.14661 0.00000 0.00000 0.13089 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.13089
|
|
36 16D 0 0.00000 0.17193 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.14362
|
|
38 16D-1 0.03654 0.00000 0.00000 -0.14362 0.00000
|
|
39 16D+2 0.03221 0.00000 0.00000 -0.06716 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 -0.06716
|
|
41 17D 0 0.00000 -0.10932 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00711
|
|
43 17D-1 0.04264 0.00000 0.00000 0.00711 0.00000
|
|
44 17D+2 0.07124 0.00000 0.00000 -0.00163 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 -0.00163
|
|
46 18F 0 0.00000 1.69711 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.27600
|
|
48 18F-1 0.72759 0.00000 0.00000 0.27600 0.00000
|
|
49 18F+2 -1.48137 0.00000 0.00000 0.53260 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.53260
|
|
51 18F+3 0.00000 0.00000 -0.35548 0.00000 0.00000
|
|
52 18F-3 0.00000 -3.06109 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.50181 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 -1.71514
|
|
55 19F-1 -0.13156 0.00000 0.00000 -1.71514 0.00000
|
|
56 19F+2 -0.20905 0.00000 0.00000 -1.66695 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 -1.66695
|
|
58 19F+3 0.00000 0.00000 2.63754 0.00000 0.00000
|
|
59 19F-3 0.00000 -1.36382 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.04689 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.18164
|
|
62 20F-1 0.09228 0.00000 0.00000 0.18164 0.00000
|
|
63 20F+2 -0.11524 0.00000 0.00000 0.17162 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.17162
|
|
65 20F+3 0.00000 0.00000 -0.25506 0.00000 0.00000
|
|
66 20F-3 0.00000 -0.04566 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.03983 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 -0.19723
|
|
69 21G-1 0.34303 0.00000 0.00000 -0.19723 0.00000
|
|
70 21G+2 0.11613 0.00000 0.00000 0.44280 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.44280
|
|
72 21G+3 0.00000 0.00000 -0.71910 0.00000 0.00000
|
|
73 21G-3 0.00000 0.23001 0.00000 0.00000 0.00000
|
|
74 21G+4 0.20869 0.00000 0.00000 0.37936 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 -0.37936
|
|
76 22G 0 0.00000 0.06190 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.00599
|
|
78 22G-1 -0.10662 0.00000 0.00000 -0.00599 0.00000
|
|
79 22G+2 -0.02960 0.00000 0.00000 0.05028 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.05028
|
|
81 22G+3 0.00000 0.00000 -0.06876 0.00000 0.00000
|
|
82 22G-3 0.00000 0.10499 0.00000 0.00000 0.00000
|
|
83 22G+4 -0.05019 0.00000 0.00000 0.03588 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 -0.03588
|
|
85 23H 0 0.00000 -0.06150 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.13341
|
|
87 23H-1 0.00746 0.00000 0.00000 0.13341 0.00000
|
|
88 23H+2 -0.00475 0.00000 0.00000 0.04155 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.04155
|
|
90 23H+3 0.00000 0.00000 0.01060 0.00000 0.00000
|
|
91 23H-3 0.00000 0.05983 0.00000 0.00000 0.00000
|
|
92 23H+4 -0.04292 0.00000 0.00000 0.01801 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 -0.01801
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.02767
|
|
95 23H-5 -0.00949 0.00000 0.00000 -0.02767 0.00000
|
|
96 2 H 1S 0.04299 -0.03204 0.00000 0.00357 0.00000
|
|
97 2S -0.15012 0.21107 0.00000 -0.05133 0.00000
|
|
98 3S 0.01239 -1.43314 0.00000 0.46854 0.00000
|
|
99 4S 16.74454 -14.50644 0.00000 -2.09432 0.00000
|
|
100 5S 0.98170 -0.14925 0.00000 -0.06098 0.00000
|
|
101 6PX 0.00000 0.00000 -0.00389 0.00000 0.00288
|
|
102 6PY 0.00716 0.00658 0.00000 -0.00085 0.00000
|
|
103 6PZ -0.00135 -0.00252 0.00000 0.00687 0.00000
|
|
104 7PX 0.00000 0.00000 -0.01280 0.00000 0.00265
|
|
105 7PY -0.01393 -0.04733 0.00000 0.02195 0.00000
|
|
106 7PZ 0.00345 0.02194 0.00000 -0.00041 0.00000
|
|
107 8PX 0.00000 0.00000 0.01011 0.00000 0.01030
|
|
108 8PY 0.24238 0.36342 0.00000 -0.19240 0.00000
|
|
109 8PZ -0.07271 -0.13663 0.00000 0.07625 0.00000
|
|
110 9PX 0.00000 0.00000 1.03933 0.00000 -0.46533
|
|
111 9PY -6.73566 5.47277 0.00000 0.20378 0.00000
|
|
112 9PZ 1.95962 -2.05287 0.00000 -1.39582 0.00000
|
|
113 10D 0 -0.00977 -0.00131 0.00000 -0.00018 0.00000
|
|
114 10D+1 0.00000 0.00000 -0.00066 0.00000 -0.00273
|
|
115 10D-1 -0.00479 -0.00045 0.00000 0.00040 0.00000
|
|
116 10D+2 0.00266 0.00187 0.00000 0.00231 0.00000
|
|
117 10D-2 0.00000 0.00000 -0.00236 0.00000 0.00029
|
|
118 11D 0 0.05711 0.00483 0.00000 0.01404 0.00000
|
|
119 11D+1 0.00000 0.00000 -0.00351 0.00000 0.01528
|
|
120 11D-1 0.03852 -0.00671 0.00000 -0.03248 0.00000
|
|
121 11D+2 0.02201 -0.01433 0.00000 -0.00987 0.00000
|
|
122 11D-2 0.00000 0.00000 0.03953 0.00000 -0.01517
|
|
123 12D 0 -0.41937 0.11642 0.00000 -0.40010 0.00000
|
|
124 12D+1 0.00000 0.00000 0.11957 0.00000 -0.12472
|
|
125 12D-1 -0.39503 0.39150 0.00000 0.57347 0.00000
|
|
126 12D+2 -0.57653 0.43569 0.00000 -0.17754 0.00000
|
|
127 12D-2 0.00000 0.00000 -0.61831 0.00000 0.29307
|
|
128 13F 0 0.00451 -0.00224 0.00000 -0.00877 0.00000
|
|
129 13F+1 0.00000 0.00000 0.00435 0.00000 -0.00055
|
|
130 13F-1 -0.00471 -0.00306 0.00000 -0.01786 0.00000
|
|
131 13F+2 0.00678 -0.00336 0.00000 -0.01509 0.00000
|
|
132 13F-2 0.00000 0.00000 0.00817 0.00000 -0.00347
|
|
133 13F+3 0.00000 0.00000 0.01933 0.00000 -0.01024
|
|
134 13F-3 -0.01367 0.00002 0.00000 -0.00337 0.00000
|
|
135 14F 0 -0.04099 0.03043 0.00000 0.06159 0.00000
|
|
136 14F+1 0.00000 0.00000 -0.02935 0.00000 0.00435
|
|
137 14F-1 0.03933 0.01455 0.00000 0.13449 0.00000
|
|
138 14F+2 -0.06006 0.04407 0.00000 0.10606 0.00000
|
|
139 14F-2 0.00000 0.00000 -0.05510 0.00000 0.02842
|
|
140 14F+3 0.00000 0.00000 -0.13218 0.00000 0.07024
|
|
141 14F-3 0.10410 -0.01781 0.00000 0.03224 0.00000
|
|
142 15G 0 -0.00005 0.00019 0.00000 0.00248 0.00000
|
|
143 15G+1 0.00000 0.00000 -0.00039 0.00000 0.00026
|
|
144 15G-1 0.00197 -0.00147 0.00000 -0.00162 0.00000
|
|
145 15G+2 0.00028 0.00026 0.00000 0.00246 0.00000
|
|
146 15G-2 0.00000 0.00000 0.00064 0.00000 0.00038
|
|
147 15G+3 0.00000 0.00000 -0.00034 0.00000 0.00101
|
|
148 15G-3 0.00197 -0.00110 0.00000 -0.00157 0.00000
|
|
149 15G+4 0.00200 0.00053 0.00000 0.00010 0.00000
|
|
150 15G-4 0.00000 0.00000 0.00149 0.00000 -0.00088
|
|
151 3 H 1S -0.02149 -0.03204 0.00000 -0.00178 0.00309
|
|
152 2S 0.07506 0.21107 0.00000 0.02566 -0.04445
|
|
153 3S -0.00619 -1.43314 0.00000 -0.23427 0.40577
|
|
154 4S -8.37227 -14.50644 0.00000 1.04716 -1.81373
|
|
155 5S -0.49085 -0.14925 0.00000 0.03049 -0.05281
|
|
156 6PX -0.00298 0.00570 0.00194 0.00162 0.00009
|
|
157 6PY 0.00199 -0.00329 0.00337 0.00195 0.00162
|
|
158 6PZ 0.00068 -0.00252 0.00000 -0.00343 0.00595
|
|
159 7PX 0.00832 -0.04099 0.00640 -0.00836 0.01713
|
|
160 7PY 0.00049 0.02366 0.01109 0.00748 -0.00836
|
|
161 7PZ -0.00173 0.02194 0.00000 0.00021 -0.00036
|
|
162 8PX -0.12371 0.31473 -0.00505 0.08777 -0.14173
|
|
163 8PY 0.02810 -0.18171 -0.00876 -0.04038 0.08777
|
|
164 8PZ 0.03635 -0.13663 0.00000 -0.03813 0.06603
|
|
165 9PX 2.72032 4.73956 -0.51966 -0.28973 0.03650
|
|
166 9PY -2.02393 -2.73638 -0.90009 -0.29806 -0.28973
|
|
167 9PZ -0.97981 -2.05287 0.00000 0.69791 -1.20881
|
|
168 10D 0 0.00488 -0.00131 0.00000 0.00009 -0.00015
|
|
169 10D+1 0.00164 -0.00039 0.00033 -0.00136 -0.00038
|
|
170 10D-1 -0.00194 0.00023 0.00057 -0.00194 -0.00136
|
|
171 10D+2 -0.00185 -0.00094 0.00204 0.00079 -0.00088
|
|
172 10D-2 -0.00260 0.00162 0.00118 -0.00088 0.00180
|
|
173 11D 0 -0.02856 0.00483 0.00000 -0.00702 0.01216
|
|
174 11D+1 -0.01438 -0.00581 0.00176 0.02068 -0.02054
|
|
175 11D-1 0.01362 0.00335 0.00304 0.00334 0.02068
|
|
176 11D+2 0.01405 0.00716 -0.03423 -0.01385 -0.00230
|
|
177 11D-2 -0.00459 -0.01241 -0.01976 -0.00230 -0.01120
|
|
178 12D 0 0.20969 0.11642 0.00000 0.20005 -0.34650
|
|
179 12D+1 0.14906 0.33905 -0.05978 -0.30233 0.39892
|
|
180 12D-1 -0.13686 -0.19575 -0.10355 0.04983 -0.30233
|
|
181 12D+2 -0.07203 -0.21784 0.53547 0.17542 0.20378
|
|
182 12D-2 0.29127 0.37732 0.30915 0.20378 -0.05989
|
|
183 13F 0 -0.00226 -0.00224 0.00000 0.00438 -0.00759
|
|
184 13F+1 0.00209 -0.00265 -0.00218 0.00750 -0.01353
|
|
185 13F-1 -0.00110 0.00153 -0.00377 -0.00488 0.00750
|
|
186 13F+2 0.00033 0.00168 -0.00708 -0.00637 0.00503
|
|
187 13F-2 -0.00372 -0.00291 -0.00409 0.00503 -0.01218
|
|
188 13F+3 0.00261 0.00000 0.01933 0.00887 0.00512
|
|
189 13F-3 0.00683 0.00002 0.00000 0.00168 -0.00292
|
|
190 14F 0 0.02049 0.03043 0.00000 -0.03080 0.05334
|
|
191 14F+1 -0.01652 0.01260 0.01467 -0.05635 0.10196
|
|
192 14F-1 0.01072 -0.00728 0.02542 0.03689 -0.05635
|
|
193 14F+2 -0.00482 -0.02203 0.04772 0.04783 -0.03362
|
|
194 14F-2 0.03190 0.03816 0.02755 -0.03362 0.08665
|
|
195 14F+3 -0.02105 0.00000 -0.13218 -0.06083 -0.03512
|
|
196 14F-3 -0.05205 -0.01781 0.00000 -0.01612 0.02792
|
|
197 15G 0 0.00003 0.00019 0.00000 -0.00124 0.00215
|
|
198 15G+1 -0.00082 -0.00127 0.00019 0.00081 -0.00115
|
|
199 15G-1 0.00054 0.00073 0.00034 -0.00021 0.00081
|
|
200 15G+2 0.00012 -0.00013 -0.00055 0.00090 -0.00090
|
|
201 15G-2 -0.00009 0.00022 -0.00032 -0.00090 0.00194
|
|
202 15G+3 -0.00003 0.00000 -0.00034 -0.00087 -0.00050
|
|
203 15G-3 -0.00098 -0.00110 0.00000 0.00078 -0.00136
|
|
204 15G+4 0.00032 -0.00027 0.00129 0.00068 0.00034
|
|
205 15G-4 0.00097 -0.00046 -0.00074 -0.00034 -0.00029
|
|
206 4 H 1S -0.02149 -0.03204 0.00000 -0.00178 -0.00309
|
|
207 2S 0.07506 0.21107 0.00000 0.02566 0.04445
|
|
208 3S -0.00619 -1.43314 0.00000 -0.23427 -0.40577
|
|
209 4S -8.37227 -14.50644 0.00000 1.04716 1.81373
|
|
210 5S -0.49085 -0.14925 0.00000 0.03049 0.05281
|
|
211 6PX 0.00298 -0.00570 0.00194 -0.00162 0.00009
|
|
212 6PY 0.00199 -0.00329 -0.00337 0.00195 -0.00162
|
|
213 6PZ 0.00068 -0.00252 0.00000 -0.00343 -0.00595
|
|
214 7PX -0.00832 0.04099 0.00640 0.00836 0.01713
|
|
215 7PY 0.00049 0.02366 -0.01109 0.00748 0.00836
|
|
216 7PZ -0.00173 0.02194 0.00000 0.00021 0.00036
|
|
217 8PX 0.12371 -0.31473 -0.00505 -0.08777 -0.14173
|
|
218 8PY 0.02810 -0.18171 0.00876 -0.04038 -0.08777
|
|
219 8PZ 0.03635 -0.13663 0.00000 -0.03813 -0.06603
|
|
220 9PX -2.72032 -4.73956 -0.51966 0.28973 0.03650
|
|
221 9PY -2.02393 -2.73638 0.90009 -0.29806 0.28973
|
|
222 9PZ -0.97981 -2.05287 0.00000 0.69791 1.20881
|
|
223 10D 0 0.00488 -0.00131 0.00000 0.00009 0.00015
|
|
224 10D+1 -0.00164 0.00039 0.00033 0.00136 -0.00038
|
|
225 10D-1 -0.00194 0.00023 -0.00057 -0.00194 0.00136
|
|
226 10D+2 -0.00185 -0.00094 -0.00204 0.00079 0.00088
|
|
227 10D-2 0.00260 -0.00162 0.00118 0.00088 0.00180
|
|
228 11D 0 -0.02856 0.00483 0.00000 -0.00702 -0.01216
|
|
229 11D+1 0.01438 0.00581 0.00176 -0.02068 -0.02054
|
|
230 11D-1 0.01362 0.00335 -0.00304 0.00334 -0.02068
|
|
231 11D+2 0.01405 0.00716 0.03423 -0.01385 0.00230
|
|
232 11D-2 0.00459 0.01241 -0.01976 0.00230 -0.01120
|
|
233 12D 0 0.20969 0.11642 0.00000 0.20005 0.34650
|
|
234 12D+1 -0.14906 -0.33905 -0.05978 0.30233 0.39892
|
|
235 12D-1 -0.13686 -0.19575 0.10355 0.04983 0.30233
|
|
236 12D+2 -0.07203 -0.21784 -0.53547 0.17542 -0.20378
|
|
237 12D-2 -0.29127 -0.37732 0.30915 -0.20378 -0.05989
|
|
238 13F 0 -0.00226 -0.00224 0.00000 0.00438 0.00759
|
|
239 13F+1 -0.00209 0.00265 -0.00218 -0.00750 -0.01353
|
|
240 13F-1 -0.00110 0.00153 0.00377 -0.00488 -0.00750
|
|
241 13F+2 0.00033 0.00168 0.00708 -0.00637 -0.00503
|
|
242 13F-2 0.00372 0.00291 -0.00409 -0.00503 -0.01218
|
|
243 13F+3 -0.00261 0.00000 0.01933 -0.00887 0.00512
|
|
244 13F-3 0.00683 0.00002 0.00000 0.00168 0.00292
|
|
245 14F 0 0.02049 0.03043 0.00000 -0.03080 -0.05334
|
|
246 14F+1 0.01652 -0.01260 0.01467 0.05635 0.10196
|
|
247 14F-1 0.01072 -0.00728 -0.02542 0.03689 0.05635
|
|
248 14F+2 -0.00482 -0.02203 -0.04772 0.04783 0.03362
|
|
249 14F-2 -0.03190 -0.03816 0.02755 0.03362 0.08665
|
|
250 14F+3 0.02105 0.00000 -0.13218 0.06083 -0.03512
|
|
251 14F-3 -0.05205 -0.01781 0.00000 -0.01612 -0.02792
|
|
252 15G 0 0.00003 0.00019 0.00000 -0.00124 -0.00215
|
|
253 15G+1 0.00082 0.00127 0.00019 -0.00081 -0.00115
|
|
254 15G-1 0.00054 0.00073 -0.00034 -0.00021 -0.00081
|
|
255 15G+2 0.00012 -0.00013 0.00055 0.00090 0.00090
|
|
256 15G-2 0.00009 -0.00022 -0.00032 0.00090 0.00194
|
|
257 15G+3 0.00003 0.00000 -0.00034 0.00087 -0.00050
|
|
258 15G-3 -0.00098 -0.00110 0.00000 0.00078 0.00136
|
|
259 15G+4 0.00032 -0.00027 -0.00129 0.00068 -0.00034
|
|
260 15G-4 -0.00097 0.00046 -0.00074 0.00034 -0.00029
|
|
56 57 58 59 60
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.50357 1.50519 1.50519 1.60199 1.60199
|
|
1 1 Si 1S 0.00000 0.00000 -0.00227 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01276 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.01007 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.11444 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.50787 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 1.21990 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.21326 0.00000 0.00000
|
|
8 8PX -0.03230 0.00000 0.00000 -0.05953 0.00000
|
|
9 8PY 0.00000 0.03230 0.00000 0.00000 -0.05953
|
|
10 8PZ 0.00000 0.00000 0.01936 0.00000 0.00000
|
|
11 9PX -0.00967 0.00000 0.00000 -0.02688 0.00000
|
|
12 9PY 0.00000 0.00967 0.00000 0.00000 -0.02688
|
|
13 9PZ 0.00000 0.00000 0.04043 0.00000 0.00000
|
|
14 10PX -0.15818 0.00000 0.00000 -0.29928 0.00000
|
|
15 10PY 0.00000 0.15818 0.00000 0.00000 -0.29928
|
|
16 10PZ 0.00000 0.00000 0.18466 0.00000 0.00000
|
|
17 11PX 0.77732 0.00000 0.00000 1.43147 0.00000
|
|
18 11PY 0.00000 -0.77732 0.00000 0.00000 1.43147
|
|
19 11PZ 0.00000 0.00000 -0.47577 0.00000 0.00000
|
|
20 12PX 4.11758 0.00000 0.00000 -3.88807 0.00000
|
|
21 12PY 0.00000 -4.11758 0.00000 0.00000 -3.88807
|
|
22 12PZ 0.00000 0.00000 -1.11255 0.00000 0.00000
|
|
23 13PX 0.48015 0.00000 0.00000 -0.39662 0.00000
|
|
24 13PY 0.00000 -0.48015 0.00000 0.00000 -0.39662
|
|
25 13PZ 0.00000 0.00000 -0.01961 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.18825 0.00000 0.00000
|
|
27 14D+1 -0.91508 0.00000 0.00000 0.79951 0.00000
|
|
28 14D-1 0.00000 0.91508 0.00000 0.00000 0.79951
|
|
29 14D+2 0.00000 2.81874 0.00000 0.00000 2.01295
|
|
30 14D-2 -2.81874 0.00000 0.00000 2.01295 0.00000
|
|
31 15D 0 0.00000 0.00000 0.57082 0.00000 0.00000
|
|
32 15D+1 -0.46915 0.00000 0.00000 -0.55689 0.00000
|
|
33 15D-1 0.00000 0.46915 0.00000 0.00000 -0.55689
|
|
34 15D+2 0.00000 1.89204 0.00000 0.00000 -1.04369
|
|
35 15D-2 -1.89204 0.00000 0.00000 -1.04369 0.00000
|
|
36 16D 0 0.00000 0.00000 -0.10027 0.00000 0.00000
|
|
37 16D+1 0.00192 0.00000 0.00000 0.00919 0.00000
|
|
38 16D-1 0.00000 -0.00192 0.00000 0.00000 0.00919
|
|
39 16D+2 0.00000 -0.11494 0.00000 0.00000 0.14936
|
|
40 16D-2 0.11494 0.00000 0.00000 0.14936 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00858 0.00000 0.00000
|
|
42 17D+1 -0.01015 0.00000 0.00000 -0.01155 0.00000
|
|
43 17D-1 0.00000 0.01015 0.00000 0.00000 -0.01155
|
|
44 17D+2 0.00000 0.05358 0.00000 0.00000 0.00689
|
|
45 17D-2 -0.05358 0.00000 0.00000 0.00689 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.62566 0.00000 0.00000
|
|
47 18F+1 -0.04039 0.00000 0.00000 1.27055 0.00000
|
|
48 18F-1 0.00000 0.04039 0.00000 0.00000 1.27055
|
|
49 18F+2 0.00000 -0.95984 0.00000 0.00000 -1.16088
|
|
50 18F-2 0.95984 0.00000 0.00000 -1.16088 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.64496 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 1.51649 0.00000 0.00000
|
|
54 19F+1 -0.36348 0.00000 0.00000 -1.18356 0.00000
|
|
55 19F-1 0.00000 0.36348 0.00000 0.00000 -1.18356
|
|
56 19F+2 0.00000 -0.55867 0.00000 0.00000 1.49437
|
|
57 19F-2 0.55867 0.00000 0.00000 1.49437 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 1.19693 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.19498 0.00000 0.00000
|
|
61 20F+1 0.02423 0.00000 0.00000 0.13547 0.00000
|
|
62 20F-1 0.00000 -0.02423 0.00000 0.00000 0.13547
|
|
63 20F+2 0.00000 0.01480 0.00000 0.00000 -0.13011
|
|
64 20F-2 -0.01480 0.00000 0.00000 -0.13011 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.15512 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 -0.50937 0.00000 0.00000
|
|
68 21G+1 0.47185 0.00000 0.00000 0.11679 0.00000
|
|
69 21G-1 0.00000 -0.47185 0.00000 0.00000 0.11679
|
|
70 21G+2 0.00000 -0.53077 0.00000 0.00000 -0.36906
|
|
71 21G-2 0.53077 0.00000 0.00000 -0.36906 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.24344 0.00000 0.00000
|
|
74 21G+4 0.00000 0.58500 0.00000 0.00000 -0.02454
|
|
75 21G-4 0.58500 0.00000 0.00000 0.02454 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.03718 0.00000 0.00000
|
|
77 22G+1 -0.06132 0.00000 0.00000 0.04791 0.00000
|
|
78 22G-1 0.00000 0.06132 0.00000 0.00000 0.04791
|
|
79 22G+2 0.00000 0.04812 0.00000 0.00000 0.09805
|
|
80 22G-2 -0.04812 0.00000 0.00000 0.09805 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.03975 0.00000 0.00000
|
|
83 22G+4 0.00000 -0.08185 0.00000 0.00000 0.03106
|
|
84 22G-4 -0.08185 0.00000 0.00000 -0.03106 0.00000
|
|
85 23H 0 0.00000 0.00000 0.02562 0.00000 0.00000
|
|
86 23H+1 0.01425 0.00000 0.00000 -0.02307 0.00000
|
|
87 23H-1 0.00000 -0.01425 0.00000 0.00000 -0.02307
|
|
88 23H+2 0.00000 0.06398 0.00000 0.00000 -0.07544
|
|
89 23H-2 -0.06398 0.00000 0.00000 -0.07544 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.14014 0.00000 0.00000
|
|
92 23H+4 0.00000 -0.03411 0.00000 0.00000 -0.03815
|
|
93 23H-4 -0.03411 0.00000 0.00000 0.03815 0.00000
|
|
94 23H+5 -0.13442 0.00000 0.00000 -0.11520 0.00000
|
|
95 23H-5 0.00000 -0.13442 0.00000 0.00000 0.11520
|
|
96 2 H 1S 0.00000 0.02423 0.00140 0.00000 -0.02371
|
|
97 2S 0.00000 -0.14926 -0.01080 0.00000 0.23308
|
|
98 3S 0.00000 1.25773 0.12461 0.00000 -1.97543
|
|
99 4S 0.00000 4.74245 -0.60784 0.00000 4.92314
|
|
100 5S 0.00000 0.73772 0.01648 0.00000 -0.17815
|
|
101 6PX 0.00045 0.00000 0.00000 -0.00541 0.00000
|
|
102 6PY 0.00000 0.00206 -0.00090 0.00000 0.00346
|
|
103 6PZ 0.00000 0.00108 -0.00404 0.00000 0.00191
|
|
104 7PX -0.01358 0.00000 0.00000 0.01150 0.00000
|
|
105 7PY 0.00000 0.01129 -0.00031 0.00000 -0.05618
|
|
106 7PZ 0.00000 -0.01558 -0.00106 0.00000 0.00421
|
|
107 8PX 0.07001 0.00000 0.00000 -0.06708 0.00000
|
|
108 8PY 0.00000 -0.20280 -0.03480 0.00000 0.55298
|
|
109 8PZ 0.00000 0.12918 0.00588 0.00000 -0.10633
|
|
110 9PX 1.44187 0.00000 0.00000 0.08586 0.00000
|
|
111 9PY 0.00000 -1.64003 0.36730 0.00000 -0.37972
|
|
112 9PZ 0.00000 0.55541 0.59813 0.00000 0.62106
|
|
113 10D 0 0.00000 0.02547 -0.00867 0.00000 -0.00271
|
|
114 10D+1 -0.01325 0.00000 0.00000 0.02512 0.00000
|
|
115 10D-1 0.00000 0.01357 -0.00069 0.00000 -0.00569
|
|
116 10D+2 0.00000 -0.01489 0.00419 0.00000 -0.00477
|
|
117 10D-2 -0.00055 0.00000 0.00000 0.00408 0.00000
|
|
118 11D 0 0.00000 -0.10981 0.02825 0.00000 0.01667
|
|
119 11D+1 0.05069 0.00000 0.00000 -0.11192 0.00000
|
|
120 11D-1 0.00000 -0.05931 0.01372 0.00000 0.03301
|
|
121 11D+2 0.00000 0.05776 -0.02503 0.00000 0.03230
|
|
122 11D-2 0.01221 0.00000 0.00000 -0.01012 0.00000
|
|
123 12D 0 0.00000 0.25857 0.07499 0.00000 0.10924
|
|
124 12D+1 0.00084 0.00000 0.00000 0.45670 0.00000
|
|
125 12D-1 0.00000 -0.05198 -0.34354 0.00000 0.06448
|
|
126 12D+2 0.00000 -0.37329 0.19547 0.00000 0.24904
|
|
127 12D-2 -0.37034 0.00000 0.00000 -0.16365 0.00000
|
|
128 13F 0 0.00000 0.00497 0.00214 0.00000 0.00122
|
|
129 13F+1 -0.00185 0.00000 0.00000 0.00318 0.00000
|
|
130 13F-1 0.00000 -0.00415 0.01070 0.00000 -0.00091
|
|
131 13F+2 0.00000 0.00301 0.00643 0.00000 0.00074
|
|
132 13F-2 0.00941 0.00000 0.00000 -0.00035 0.00000
|
|
133 13F+3 0.00662 0.00000 0.00000 0.00899 0.00000
|
|
134 13F-3 0.00000 0.00690 0.00325 0.00000 -0.00204
|
|
135 14F 0 0.00000 -0.04015 -0.02071 0.00000 0.00838
|
|
136 14F+1 0.00848 0.00000 0.00000 -0.01904 0.00000
|
|
137 14F-1 0.00000 0.02178 -0.08362 0.00000 -0.00401
|
|
138 14F+2 0.00000 -0.03602 -0.05180 0.00000 0.01818
|
|
139 14F-2 -0.07109 0.00000 0.00000 -0.00833 0.00000
|
|
140 14F+3 -0.06413 0.00000 0.00000 -0.06676 0.00000
|
|
141 14F-3 0.00000 -0.02446 -0.02793 0.00000 -0.01478
|
|
142 15G 0 0.00000 -0.00025 -0.00198 0.00000 0.00069
|
|
143 15G+1 -0.00012 0.00000 0.00000 0.00027 0.00000
|
|
144 15G-1 0.00000 -0.00016 -0.00033 0.00000 -0.00150
|
|
145 15G+2 0.00000 -0.00090 -0.00271 0.00000 0.00093
|
|
146 15G-2 -0.00057 0.00000 0.00000 -0.00030 0.00000
|
|
147 15G+3 -0.00151 0.00000 0.00000 -0.00070 0.00000
|
|
148 15G-3 0.00000 0.00146 0.00103 0.00000 -0.00215
|
|
149 15G+4 0.00000 0.00060 -0.00081 0.00000 -0.00059
|
|
150 15G-4 0.00149 0.00000 0.00000 0.00141 0.00000
|
|
151 3 H 1S -0.02098 -0.01211 0.00140 -0.02053 0.01185
|
|
152 2S 0.12927 0.07463 -0.01080 0.20185 -0.11654
|
|
153 3S -1.08923 -0.62887 0.12461 -1.71077 0.98771
|
|
154 4S -4.10708 -2.37123 -0.60784 4.26356 -2.46157
|
|
155 5S -0.63888 -0.36886 0.01648 -0.15428 0.08908
|
|
156 6PX -0.00143 -0.00109 -0.00078 0.00124 -0.00384
|
|
157 6PY 0.00109 0.00018 0.00045 -0.00384 -0.00319
|
|
158 6PZ -0.00093 -0.00054 -0.00404 0.00166 -0.00096
|
|
159 7PX -0.01186 0.00099 -0.00027 -0.03926 0.02930
|
|
160 7PY -0.00099 0.01300 0.00016 0.02930 -0.00542
|
|
161 7PZ 0.01349 0.00779 -0.00106 0.00364 -0.00210
|
|
162 8PX 0.16960 0.05750 -0.03014 0.39797 -0.26850
|
|
163 8PY -0.05750 -0.10321 0.01740 -0.26850 0.08794
|
|
164 8PZ -0.11187 -0.06459 0.00588 -0.09208 0.05316
|
|
165 9PX 1.59049 0.08581 0.31809 -0.26332 0.20160
|
|
166 9PY -0.08581 -1.49141 -0.18365 0.20160 -0.03053
|
|
167 9PZ -0.48100 -0.27771 0.59813 0.53785 -0.31053
|
|
168 10D 0 -0.02206 -0.01274 -0.00867 -0.00235 0.00136
|
|
169 10D+1 -0.01349 -0.00014 -0.00060 0.00201 0.01334
|
|
170 10D-1 0.00014 0.01333 0.00035 0.01334 0.01742
|
|
171 10D+2 -0.00668 -0.00331 -0.00210 0.00383 0.00187
|
|
172 10D-2 0.01103 0.00668 0.00363 -0.00256 0.00383
|
|
173 11D 0 0.09510 0.05491 0.02825 0.01444 -0.00834
|
|
174 11D+1 0.05716 0.00373 0.01189 -0.00322 -0.06276
|
|
175 11D-1 -0.00373 -0.05285 -0.00686 -0.06276 -0.07568
|
|
176 11D+2 0.03030 0.00528 0.01252 -0.01837 0.00048
|
|
177 11D-2 -0.04027 -0.03030 -0.02168 0.02169 -0.01837
|
|
178 12D 0 -0.22393 -0.12929 0.07499 0.09460 -0.05462
|
|
179 12D+1 0.03920 0.02215 -0.29751 0.16253 0.16984
|
|
180 12D-1 -0.02215 -0.01362 0.17177 0.16984 0.35864
|
|
181 12D+2 -0.32200 0.18443 -0.09774 -0.17870 -0.06048
|
|
182 12D-2 0.18739 0.32200 0.16929 0.14587 -0.17870
|
|
183 13F 0 -0.00430 -0.00248 0.00214 0.00105 -0.00061
|
|
184 13F+1 0.00265 0.00260 0.00927 0.00011 0.00177
|
|
185 13F-1 -0.00260 0.00035 -0.00535 0.00177 0.00216
|
|
186 13F+2 0.00538 -0.00631 -0.00322 -0.00047 -0.00008
|
|
187 13F-2 0.00010 -0.00538 0.00557 0.00047 -0.00047
|
|
188 13F+3 -0.00331 0.00574 0.00000 -0.00449 -0.00778
|
|
189 13F-3 -0.00597 -0.00345 0.00325 -0.00176 0.00102
|
|
190 14F 0 0.03477 0.02008 -0.02071 0.00725 -0.00419
|
|
191 14F+1 -0.01422 -0.01310 -0.07241 -0.00777 -0.00651
|
|
192 14F-1 0.01310 -0.00091 0.04181 -0.00651 -0.01528
|
|
193 14F+2 -0.04638 0.04431 0.02590 -0.01148 -0.00170
|
|
194 14F-2 0.00924 0.04638 -0.04486 0.01156 -0.01148
|
|
195 14F+3 0.03207 -0.05554 0.00000 0.03338 0.05782
|
|
196 14F-3 0.02118 0.01223 -0.02793 -0.01280 0.00739
|
|
197 15G 0 0.00022 0.00013 -0.00198 0.00059 -0.00034
|
|
198 15G+1 0.00009 0.00012 -0.00029 -0.00106 0.00077
|
|
199 15G-1 -0.00012 0.00005 0.00017 0.00077 -0.00017
|
|
200 15G+2 -0.00064 0.00020 0.00136 -0.00054 0.00001
|
|
201 15G-2 0.00053 0.00064 -0.00235 0.00062 -0.00054
|
|
202 15G+3 0.00076 -0.00131 0.00000 0.00035 0.00060
|
|
203 15G-3 -0.00126 -0.00073 0.00103 -0.00186 0.00107
|
|
204 15G+4 -0.00039 0.00126 0.00040 -0.00035 -0.00120
|
|
205 15G-4 0.00082 -0.00039 0.00070 0.00080 0.00035
|
|
206 4 H 1S 0.02098 -0.01211 0.00140 0.02053 0.01185
|
|
207 2S -0.12927 0.07463 -0.01080 -0.20185 -0.11654
|
|
208 3S 1.08923 -0.62887 0.12461 1.71077 0.98771
|
|
209 4S 4.10708 -2.37123 -0.60784 -4.26356 -2.46157
|
|
210 5S 0.63888 -0.36886 0.01648 0.15428 0.08908
|
|
211 6PX -0.00143 0.00109 0.00078 0.00124 0.00384
|
|
212 6PY -0.00109 0.00018 0.00045 0.00384 -0.00319
|
|
213 6PZ 0.00093 -0.00054 -0.00404 -0.00166 -0.00096
|
|
214 7PX -0.01186 -0.00099 0.00027 -0.03926 -0.02930
|
|
215 7PY 0.00099 0.01300 0.00016 -0.02930 -0.00542
|
|
216 7PZ -0.01349 0.00779 -0.00106 -0.00364 -0.00210
|
|
217 8PX 0.16960 -0.05750 0.03014 0.39797 0.26850
|
|
218 8PY 0.05750 -0.10321 0.01740 0.26850 0.08794
|
|
219 8PZ 0.11187 -0.06459 0.00588 0.09208 0.05316
|
|
220 9PX 1.59049 -0.08581 -0.31809 -0.26332 -0.20160
|
|
221 9PY 0.08581 -1.49141 -0.18365 -0.20160 -0.03053
|
|
222 9PZ 0.48100 -0.27771 0.59813 -0.53785 -0.31053
|
|
223 10D 0 0.02206 -0.01274 -0.00867 0.00235 0.00136
|
|
224 10D+1 -0.01349 0.00014 0.00060 0.00201 -0.01334
|
|
225 10D-1 -0.00014 0.01333 0.00035 -0.01334 0.01742
|
|
226 10D+2 0.00668 -0.00331 -0.00210 -0.00383 0.00187
|
|
227 10D-2 0.01103 -0.00668 -0.00363 -0.00256 -0.00383
|
|
228 11D 0 -0.09510 0.05491 0.02825 -0.01444 -0.00834
|
|
229 11D+1 0.05716 -0.00373 -0.01189 -0.00322 0.06276
|
|
230 11D-1 0.00373 -0.05285 -0.00686 0.06276 -0.07568
|
|
231 11D+2 -0.03030 0.00528 0.01252 0.01837 0.00048
|
|
232 11D-2 -0.04027 0.03030 0.02168 0.02169 0.01837
|
|
233 12D 0 0.22393 -0.12929 0.07499 -0.09460 -0.05462
|
|
234 12D+1 0.03920 -0.02215 0.29751 0.16253 -0.16984
|
|
235 12D-1 0.02215 -0.01362 0.17177 -0.16984 0.35864
|
|
236 12D+2 0.32200 0.18443 -0.09774 0.17870 -0.06048
|
|
237 12D-2 0.18739 -0.32200 -0.16929 0.14587 0.17870
|
|
238 13F 0 0.00430 -0.00248 0.00214 -0.00105 -0.00061
|
|
239 13F+1 0.00265 -0.00260 -0.00927 0.00011 -0.00177
|
|
240 13F-1 0.00260 0.00035 -0.00535 -0.00177 0.00216
|
|
241 13F+2 -0.00538 -0.00631 -0.00322 0.00047 -0.00008
|
|
242 13F-2 0.00010 0.00538 -0.00557 0.00047 0.00047
|
|
243 13F+3 -0.00331 -0.00574 0.00000 -0.00449 0.00778
|
|
244 13F-3 0.00597 -0.00345 0.00325 0.00176 0.00102
|
|
245 14F 0 -0.03477 0.02008 -0.02071 -0.00725 -0.00419
|
|
246 14F+1 -0.01422 0.01310 0.07241 -0.00777 0.00651
|
|
247 14F-1 -0.01310 -0.00091 0.04181 0.00651 -0.01528
|
|
248 14F+2 0.04638 0.04431 0.02590 0.01148 -0.00170
|
|
249 14F-2 0.00924 -0.04638 0.04486 0.01156 0.01148
|
|
250 14F+3 0.03207 0.05554 0.00000 0.03338 -0.05782
|
|
251 14F-3 -0.02118 0.01223 -0.02793 0.01280 0.00739
|
|
252 15G 0 -0.00022 0.00013 -0.00198 -0.00059 -0.00034
|
|
253 15G+1 0.00009 -0.00012 0.00029 -0.00106 -0.00077
|
|
254 15G-1 0.00012 0.00005 0.00017 -0.00077 -0.00017
|
|
255 15G+2 0.00064 0.00020 0.00136 0.00054 0.00001
|
|
256 15G-2 0.00053 -0.00064 0.00235 0.00062 0.00054
|
|
257 15G+3 0.00076 0.00131 0.00000 0.00035 -0.00060
|
|
258 15G-3 0.00126 -0.00073 0.00103 0.00186 0.00107
|
|
259 15G+4 0.00039 0.00126 0.00040 0.00035 -0.00120
|
|
260 15G-4 0.00082 0.00039 -0.00070 0.00080 -0.00035
|
|
61 62 63 64 65
|
|
(E)--V (E)--V (A1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 1.65566 1.65566 1.67081 1.71414 1.73374
|
|
1 1 Si 1S 0.00000 0.00000 0.00128 0.00139 0.00000
|
|
2 2S 0.00000 0.00000 -0.01645 -0.04110 0.00000
|
|
3 3S 0.00000 0.00000 -0.02945 -0.12856 0.00000
|
|
4 4S 0.00000 0.00000 -0.13768 -0.90226 0.00000
|
|
5 5S 0.00000 0.00000 -0.99448 2.95253 0.00000
|
|
6 6S 0.00000 0.00000 4.19665 0.16576 0.00000
|
|
7 7S 0.00000 0.00000 0.77021 -2.52768 0.00000
|
|
8 8PX -0.02901 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 -0.02901 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.01007 0.00575 0.00000
|
|
11 9PX -0.02230 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 -0.02230 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 -0.02789 -0.01135 0.00000
|
|
14 10PX -0.13231 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 -0.13231 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 -0.10875 0.03231 0.00000
|
|
17 11PX -0.00385 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 -0.00385 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.06721 -0.66280 0.00000
|
|
20 12PX 6.31706 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 6.31706 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 1.26584 0.62831 0.00000
|
|
23 13PX 0.56513 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.56513 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 -0.09272 0.33280 0.00000
|
|
26 14D 0 0.00000 0.00000 -1.41419 1.04450 0.00000
|
|
27 14D+1 -2.52743 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 -2.52743 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 -1.80657 0.00000 0.00000 0.00000
|
|
30 14D-2 -1.80657 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 -1.46134 -0.37823 0.00000
|
|
32 15D+1 -1.21673 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 -1.21673 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.43062 0.00000 0.00000 0.00000
|
|
35 15D-2 0.43062 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.11436 -0.05868 0.00000
|
|
37 16D+1 0.08573 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.08573 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 -0.13659 0.00000 0.00000 0.00000
|
|
40 16D-2 -0.13659 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 -0.04874 0.01951 0.00000
|
|
42 17D+1 -0.05191 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 -0.05191 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 -0.01829 0.00000 0.00000 0.00000
|
|
45 17D-2 -0.01829 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.69362 -1.03820 0.00000
|
|
47 18F+1 0.03130 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.03130 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 1.41526 0.00000 0.00000 0.00000
|
|
50 18F-2 1.41526 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 2.28963
|
|
52 18F-3 0.00000 0.00000 -0.84021 1.90587 0.00000
|
|
53 19F 0 0.00000 0.00000 0.59155 0.64714 0.00000
|
|
54 19F+1 0.37467 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.37467 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 -0.57239 0.00000 0.00000 0.00000
|
|
57 19F-2 -0.57239 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.06338
|
|
59 19F-3 0.00000 0.00000 -0.90953 -1.15326 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.08570 -0.00898 0.00000
|
|
61 20F+1 -0.03046 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 -0.03046 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.05661 0.00000 0.00000 0.00000
|
|
64 20F-2 0.05661 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.01584
|
|
66 20F-3 0.00000 0.00000 0.05747 0.00687 0.00000
|
|
67 21G 0 0.00000 0.00000 1.63868 -0.50187 0.00000
|
|
68 21G+1 1.06040 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 1.06040 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 -0.79804 0.00000 0.00000 0.00000
|
|
71 21G-2 -0.79804 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 -0.87882
|
|
73 21G-3 0.00000 0.00000 -0.46746 -1.03942 0.00000
|
|
74 21G+4 0.00000 0.85889 0.00000 0.00000 0.00000
|
|
75 21G-4 -0.85889 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.12669 0.11006 0.00000
|
|
77 22G+1 -0.12110 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 -0.12110 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.05563 0.00000 0.00000 0.00000
|
|
80 22G-2 0.05563 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.09939
|
|
82 22G-3 0.00000 0.00000 0.03518 0.18368 0.00000
|
|
83 22G+4 0.00000 -0.00112 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00112 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 -0.06177 0.01770 0.00000
|
|
86 23H+1 -0.07432 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 -0.07432 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.03125 0.00000 0.00000 0.00000
|
|
89 23H-2 0.03125 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 -0.03339
|
|
91 23H-3 0.00000 0.00000 0.19888 0.01864 0.00000
|
|
92 23H+4 0.00000 -0.17423 0.00000 0.00000 0.00000
|
|
93 23H-4 0.17423 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.13165 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 -0.13165 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 -0.00045 -0.01340 -0.00949 0.00000
|
|
97 2S 0.00000 0.01333 0.10692 0.07585 0.00000
|
|
98 3S 0.00000 -0.76717 -0.92056 0.34430 0.00000
|
|
99 4S 0.00000 -5.32508 -1.05118 0.35849 0.00000
|
|
100 5S 0.00000 -0.59332 -0.25180 0.31568 0.00000
|
|
101 6PX -0.00069 0.00000 0.00000 0.00000 -0.00269
|
|
102 6PY 0.00000 -0.00256 -0.00124 -0.00333 0.00000
|
|
103 6PZ 0.00000 0.00358 -0.00319 0.00443 0.00000
|
|
104 7PX 0.03219 0.00000 0.00000 0.00000 0.00777
|
|
105 7PY 0.00000 0.00706 -0.00255 0.00016 0.00000
|
|
106 7PZ 0.00000 -0.02583 0.03822 -0.00999 0.00000
|
|
107 8PX -0.16236 0.00000 0.00000 0.00000 -0.04706
|
|
108 8PY 0.00000 0.09758 0.12114 -0.10570 0.00000
|
|
109 8PZ 0.00000 0.07903 -0.22228 0.07854 0.00000
|
|
110 9PX -1.03569 0.00000 0.00000 0.00000 1.62563
|
|
111 9PY 0.00000 1.50667 0.03953 1.02672 0.00000
|
|
112 9PZ 0.00000 0.97077 -1.65603 -0.29076 0.00000
|
|
113 10D 0 0.00000 -0.01228 -0.00375 -0.00257 0.00000
|
|
114 10D+1 0.01552 0.00000 0.00000 0.00000 0.03638
|
|
115 10D-1 0.00000 -0.00501 -0.00021 0.00179 0.00000
|
|
116 10D+2 0.00000 0.00239 0.00001 -0.00008 0.00000
|
|
117 10D-2 0.00388 0.00000 0.00000 0.00000 0.00897
|
|
118 11D 0 0.00000 0.05154 0.02453 0.00830 0.00000
|
|
119 11D+1 -0.06028 0.00000 0.00000 0.00000 -0.16500
|
|
120 11D-1 0.00000 0.03162 -0.00871 -0.01605 0.00000
|
|
121 11D+2 0.00000 -0.01144 0.01048 -0.00932 0.00000
|
|
122 11D-2 -0.03305 0.00000 0.00000 0.00000 -0.03250
|
|
123 12D 0 0.00000 -0.01610 -0.25328 0.03191 0.00000
|
|
124 12D+1 -0.01992 0.00000 0.00000 0.00000 0.63615
|
|
125 12D-1 0.00000 -0.37761 0.49999 0.22753 0.00000
|
|
126 12D+2 0.00000 0.13712 -0.07673 0.21512 0.00000
|
|
127 12D-2 0.68114 0.00000 0.00000 0.00000 -0.02709
|
|
128 13F 0 0.00000 0.00092 -0.00322 -0.00167 0.00000
|
|
129 13F+1 0.00019 0.00000 0.00000 0.00000 0.00419
|
|
130 13F-1 0.00000 0.00653 -0.00649 -0.00030 0.00000
|
|
131 13F+2 0.00000 0.00271 -0.00454 -0.00254 0.00000
|
|
132 13F-2 -0.01141 0.00000 0.00000 0.00000 -0.00130
|
|
133 13F+3 -0.01063 0.00000 0.00000 0.00000 0.00525
|
|
134 13F-3 0.00000 0.00252 -0.00660 0.00217 0.00000
|
|
135 14F 0 0.00000 -0.01384 0.03533 0.01725 0.00000
|
|
136 14F+1 0.00787 0.00000 0.00000 0.00000 -0.02313
|
|
137 14F-1 0.00000 -0.05786 0.05607 -0.00283 0.00000
|
|
138 14F+2 0.00000 -0.03157 0.04835 0.02929 0.00000
|
|
139 14F-2 0.08872 0.00000 0.00000 0.00000 0.00579
|
|
140 14F+3 0.10877 0.00000 0.00000 0.00000 -0.03061
|
|
141 14F-3 0.00000 -0.02148 0.04502 -0.02797 0.00000
|
|
142 15G 0 0.00000 -0.00075 0.00049 -0.00084 0.00000
|
|
143 15G+1 0.00117 0.00000 0.00000 0.00000 -0.00022
|
|
144 15G-1 0.00000 -0.00001 -0.00145 -0.00035 0.00000
|
|
145 15G+2 0.00000 -0.00126 0.00060 -0.00003 0.00000
|
|
146 15G-2 -0.00234 0.00000 0.00000 0.00000 -0.00026
|
|
147 15G+3 0.00225 0.00000 0.00000 0.00000 0.00023
|
|
148 15G-3 0.00000 0.00032 -0.00011 -0.00278 0.00000
|
|
149 15G+4 0.00000 -0.00087 0.00198 -0.00154 0.00000
|
|
150 15G-4 -0.00414 0.00000 0.00000 0.00000 -0.00164
|
|
151 3 H 1S -0.00039 0.00023 -0.01340 -0.00949 0.00000
|
|
152 2S 0.01155 -0.00667 0.10692 0.07585 0.00000
|
|
153 3S -0.66439 0.38359 -0.92056 0.34430 0.00000
|
|
154 4S -4.61165 2.66254 -1.05118 0.35849 0.00000
|
|
155 5S -0.51383 0.29666 -0.25180 0.31568 0.00000
|
|
156 6PX -0.00209 0.00081 -0.00108 -0.00288 0.00134
|
|
157 6PY 0.00081 -0.00115 0.00062 0.00166 0.00233
|
|
158 6PZ 0.00310 -0.00179 -0.00319 0.00443 0.00000
|
|
159 7PX 0.01334 0.01088 -0.00221 0.00014 -0.00388
|
|
160 7PY 0.01088 0.02591 0.00127 -0.00008 -0.00673
|
|
161 7PZ -0.02237 0.01291 0.03822 -0.00999 0.00000
|
|
162 8PX 0.03259 -0.11256 0.10491 -0.09154 0.02353
|
|
163 8PY -0.11256 -0.09738 -0.06057 0.05285 0.04076
|
|
164 8PZ 0.06844 -0.03952 -0.22228 0.07854 0.00000
|
|
165 9PX 0.87108 -1.10087 0.03424 0.88917 -0.81281
|
|
166 9PY -1.10087 -0.40010 -0.01977 -0.51336 -1.40784
|
|
167 9PZ 0.84071 -0.48539 -1.65603 -0.29076 0.00000
|
|
168 10D 0 -0.01063 0.00614 -0.00375 -0.00257 0.00000
|
|
169 10D+1 0.00012 0.00889 -0.00018 0.00155 -0.01819
|
|
170 10D-1 0.00889 0.01039 0.00010 -0.00089 -0.03150
|
|
171 10D+2 0.00065 0.00351 0.00000 0.00004 -0.00777
|
|
172 10D-2 0.00276 0.00065 0.00001 -0.00007 -0.00449
|
|
173 11D 0 0.04463 -0.02577 0.02453 0.00830 0.00000
|
|
174 11D+1 0.00865 -0.03980 -0.00755 -0.01390 0.08250
|
|
175 11D-1 -0.03980 -0.03731 0.00436 0.00803 0.14289
|
|
176 11D+2 -0.00936 -0.02765 -0.00524 0.00466 0.02815
|
|
177 11D-2 -0.01684 -0.00936 0.00908 -0.00807 0.01625
|
|
178 12D 0 -0.01394 0.00805 -0.25328 0.03191 0.00000
|
|
179 12D+1 -0.28819 0.15488 0.43300 0.19705 -0.31807
|
|
180 12D-1 0.15488 -0.10935 -0.24999 -0.11377 -0.55092
|
|
181 12D+2 0.23557 0.54513 0.03837 -0.10756 0.02346
|
|
182 12D-2 0.27313 0.23557 -0.06645 0.18630 0.01354
|
|
183 13F 0 0.00080 -0.00046 -0.00322 -0.00167 0.00000
|
|
184 13F+1 0.00495 -0.00274 -0.00562 -0.00026 -0.00209
|
|
185 13F-1 -0.00274 0.00178 0.00325 0.00015 -0.00363
|
|
186 13F+2 -0.00612 -0.00788 0.00227 0.00127 0.00113
|
|
187 13F-2 -0.00082 -0.00612 -0.00394 -0.00220 0.00065
|
|
188 13F+3 0.00531 0.00921 0.00000 0.00000 0.00525
|
|
189 13F-3 0.00218 -0.00126 -0.00660 0.00217 0.00000
|
|
190 14F 0 -0.01199 0.00692 0.03533 0.01725 0.00000
|
|
191 14F+1 -0.04143 0.02846 0.04856 -0.00245 0.01157
|
|
192 14F-1 0.02846 -0.00856 -0.02804 0.00141 0.02003
|
|
193 14F+2 0.05209 0.05864 -0.02418 -0.01465 -0.00502
|
|
194 14F-2 -0.00150 0.05209 0.04188 0.02537 -0.00290
|
|
195 14F+3 -0.05439 -0.09420 0.00000 0.00000 -0.03061
|
|
196 14F-3 -0.01860 0.01074 0.04502 -0.02797 0.00000
|
|
197 15G 0 -0.00065 0.00037 0.00049 -0.00084 0.00000
|
|
198 15G+1 0.00029 0.00051 -0.00126 -0.00030 0.00011
|
|
199 15G-1 0.00051 0.00088 0.00073 0.00017 0.00019
|
|
200 15G+2 -0.00047 -0.00207 -0.00030 0.00002 0.00023
|
|
201 15G-2 -0.00153 -0.00047 0.00052 -0.00003 0.00013
|
|
202 15G+3 -0.00112 -0.00195 0.00000 0.00000 0.00023
|
|
203 15G-3 0.00028 -0.00016 -0.00011 -0.00278 0.00000
|
|
204 15G+4 0.00217 0.00289 -0.00099 0.00077 -0.00142
|
|
205 15G-4 -0.00038 -0.00217 -0.00171 0.00133 0.00082
|
|
206 4 H 1S 0.00039 0.00023 -0.01340 -0.00949 0.00000
|
|
207 2S -0.01155 -0.00667 0.10692 0.07585 0.00000
|
|
208 3S 0.66439 0.38359 -0.92056 0.34430 0.00000
|
|
209 4S 4.61165 2.66254 -1.05118 0.35849 0.00000
|
|
210 5S 0.51383 0.29666 -0.25180 0.31568 0.00000
|
|
211 6PX -0.00209 -0.00081 0.00108 0.00288 0.00134
|
|
212 6PY -0.00081 -0.00115 0.00062 0.00166 -0.00233
|
|
213 6PZ -0.00310 -0.00179 -0.00319 0.00443 0.00000
|
|
214 7PX 0.01334 -0.01088 0.00221 -0.00014 -0.00388
|
|
215 7PY -0.01088 0.02591 0.00127 -0.00008 0.00673
|
|
216 7PZ 0.02237 0.01291 0.03822 -0.00999 0.00000
|
|
217 8PX 0.03259 0.11256 -0.10491 0.09154 0.02353
|
|
218 8PY 0.11256 -0.09738 -0.06057 0.05285 -0.04076
|
|
219 8PZ -0.06844 -0.03952 -0.22228 0.07854 0.00000
|
|
220 9PX 0.87108 1.10087 -0.03424 -0.88917 -0.81281
|
|
221 9PY 1.10087 -0.40010 -0.01977 -0.51336 1.40784
|
|
222 9PZ -0.84071 -0.48539 -1.65603 -0.29076 0.00000
|
|
223 10D 0 0.01063 0.00614 -0.00375 -0.00257 0.00000
|
|
224 10D+1 0.00012 -0.00889 0.00018 -0.00155 -0.01819
|
|
225 10D-1 -0.00889 0.01039 0.00010 -0.00089 0.03150
|
|
226 10D+2 -0.00065 0.00351 0.00000 0.00004 0.00777
|
|
227 10D-2 0.00276 -0.00065 -0.00001 0.00007 -0.00449
|
|
228 11D 0 -0.04463 -0.02577 0.02453 0.00830 0.00000
|
|
229 11D+1 0.00865 0.03980 0.00755 0.01390 0.08250
|
|
230 11D-1 0.03980 -0.03731 0.00436 0.00803 -0.14289
|
|
231 11D+2 0.00936 -0.02765 -0.00524 0.00466 -0.02815
|
|
232 11D-2 -0.01684 0.00936 -0.00908 0.00807 0.01625
|
|
233 12D 0 0.01394 0.00805 -0.25328 0.03191 0.00000
|
|
234 12D+1 -0.28819 -0.15488 -0.43300 -0.19705 -0.31807
|
|
235 12D-1 -0.15488 -0.10935 -0.24999 -0.11377 0.55092
|
|
236 12D+2 -0.23557 0.54513 0.03837 -0.10756 -0.02346
|
|
237 12D-2 0.27313 -0.23557 0.06645 -0.18630 0.01354
|
|
238 13F 0 -0.00080 -0.00046 -0.00322 -0.00167 0.00000
|
|
239 13F+1 0.00495 0.00274 0.00562 0.00026 -0.00209
|
|
240 13F-1 0.00274 0.00178 0.00325 0.00015 0.00363
|
|
241 13F+2 0.00612 -0.00788 0.00227 0.00127 -0.00113
|
|
242 13F-2 -0.00082 0.00612 0.00394 0.00220 0.00065
|
|
243 13F+3 0.00531 -0.00921 0.00000 0.00000 0.00525
|
|
244 13F-3 -0.00218 -0.00126 -0.00660 0.00217 0.00000
|
|
245 14F 0 0.01199 0.00692 0.03533 0.01725 0.00000
|
|
246 14F+1 -0.04143 -0.02846 -0.04856 0.00245 0.01157
|
|
247 14F-1 -0.02846 -0.00856 -0.02804 0.00141 -0.02003
|
|
248 14F+2 -0.05209 0.05864 -0.02418 -0.01465 0.00502
|
|
249 14F-2 -0.00150 -0.05209 -0.04188 -0.02537 -0.00290
|
|
250 14F+3 -0.05439 0.09420 0.00000 0.00000 -0.03061
|
|
251 14F-3 0.01860 0.01074 0.04502 -0.02797 0.00000
|
|
252 15G 0 0.00065 0.00037 0.00049 -0.00084 0.00000
|
|
253 15G+1 0.00029 -0.00051 0.00126 0.00030 0.00011
|
|
254 15G-1 -0.00051 0.00088 0.00073 0.00017 -0.00019
|
|
255 15G+2 0.00047 -0.00207 -0.00030 0.00002 -0.00023
|
|
256 15G-2 -0.00153 0.00047 -0.00052 0.00003 0.00013
|
|
257 15G+3 -0.00112 0.00195 0.00000 0.00000 0.00023
|
|
258 15G-3 -0.00028 -0.00016 -0.00011 -0.00278 0.00000
|
|
259 15G+4 -0.00217 0.00289 -0.00099 0.00077 0.00142
|
|
260 15G-4 -0.00038 0.00217 0.00171 -0.00133 0.00082
|
|
66 67 68 69 70
|
|
(E)--V (E)--V (A1)--V (A2)--V (E)--V
|
|
Eigenvalues -- 1.76341 1.76341 1.80089 1.86969 1.95071
|
|
1 1 Si 1S 0.00000 0.00000 0.01651 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.04314 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.08008 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.23038 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -4.73509 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 11.10162 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.22564 0.00000 0.00000
|
|
8 8PX 0.11062 0.00000 0.00000 0.00000 0.03090
|
|
9 8PY 0.00000 0.11062 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.09176 0.00000 0.00000
|
|
11 9PX 0.04344 0.00000 0.00000 0.00000 0.01168
|
|
12 9PY 0.00000 0.04344 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.01668 0.00000 0.00000
|
|
14 10PX 0.44771 0.00000 0.00000 0.00000 0.10569
|
|
15 10PY 0.00000 0.44771 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.28267 0.00000 0.00000
|
|
17 11PX -1.13132 0.00000 0.00000 0.00000 -0.09788
|
|
18 11PY 0.00000 -1.13132 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 -0.74970 0.00000 0.00000
|
|
20 12PX -2.39127 0.00000 0.00000 0.00000 -1.21033
|
|
21 12PY 0.00000 -2.39127 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 -3.79057 0.00000 0.00000
|
|
23 13PX 0.22704 0.00000 0.00000 0.00000 -0.15730
|
|
24 13PY 0.00000 0.22704 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.21511 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.69348 0.00000 0.00000
|
|
27 14D+1 -0.66045 0.00000 0.00000 0.00000 0.72793
|
|
28 14D-1 0.00000 -0.66045 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 -0.49839 0.00000 0.00000 0.00000
|
|
30 14D-2 -0.49839 0.00000 0.00000 0.00000 0.63184
|
|
31 15D 0 0.00000 0.00000 -1.10989 0.00000 0.00000
|
|
32 15D+1 0.35421 0.00000 0.00000 0.00000 0.88348
|
|
33 15D-1 0.00000 0.35421 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.66966 0.00000 0.00000 0.00000
|
|
35 15D-2 0.66966 0.00000 0.00000 0.00000 0.46823
|
|
36 16D 0 0.00000 0.00000 -0.01179 0.00000 0.00000
|
|
37 16D+1 -0.09077 0.00000 0.00000 0.00000 -0.09304
|
|
38 16D-1 0.00000 -0.09077 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 -0.09665 0.00000 0.00000 0.00000
|
|
40 16D-2 -0.09665 0.00000 0.00000 0.00000 -0.08824
|
|
41 17D 0 0.00000 0.00000 -0.08078 0.00000 0.00000
|
|
42 17D+1 0.01135 0.00000 0.00000 0.00000 0.03037
|
|
43 17D-1 0.00000 0.01135 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.02743 0.00000 0.00000 0.00000
|
|
45 17D-2 0.02743 0.00000 0.00000 0.00000 0.01645
|
|
46 18F 0 0.00000 0.00000 0.83410 0.00000 0.00000
|
|
47 18F+1 1.10829 0.00000 0.00000 0.00000 0.00947
|
|
48 18F-1 0.00000 1.10829 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 1.24314 0.00000 0.00000 0.00000
|
|
50 18F-2 1.24314 0.00000 0.00000 0.00000 -0.78809
|
|
51 18F+3 0.00000 0.00000 0.00000 2.11164 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.42709 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 1.85198 0.00000 0.00000
|
|
54 19F+1 0.80347 0.00000 0.00000 0.00000 0.34340
|
|
55 19F-1 0.00000 0.80347 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 -0.52665 0.00000 0.00000 0.00000
|
|
57 19F-2 -0.52665 0.00000 0.00000 0.00000 -0.86903
|
|
58 19F+3 0.00000 0.00000 0.00000 1.18796 0.00000
|
|
59 19F-3 0.00000 0.00000 -2.39050 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.25544 0.00000 0.00000
|
|
61 20F+1 -0.07087 0.00000 0.00000 0.00000 -0.06493
|
|
62 20F-1 0.00000 -0.07087 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.06653 0.00000 0.00000 0.00000
|
|
64 20F-2 0.06653 0.00000 0.00000 0.00000 0.10113
|
|
65 20F+3 0.00000 0.00000 0.00000 -0.08767 0.00000
|
|
66 20F-3 0.00000 0.00000 0.35632 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 -0.26564 0.00000 0.00000
|
|
68 21G+1 -0.47880 0.00000 0.00000 0.00000 -1.11941
|
|
69 21G-1 0.00000 -0.47880 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 -1.19018 0.00000 0.00000 0.00000
|
|
71 21G-2 -1.19018 0.00000 0.00000 0.00000 0.29398
|
|
72 21G+3 0.00000 0.00000 0.00000 -2.25372 0.00000
|
|
73 21G-3 0.00000 0.00000 1.91855 0.00000 0.00000
|
|
74 21G+4 0.00000 -1.99998 0.00000 0.00000 0.00000
|
|
75 21G-4 1.99998 0.00000 0.00000 0.00000 -0.16150
|
|
76 22G 0 0.00000 0.00000 -0.02309 0.00000 0.00000
|
|
77 22G+1 -0.02723 0.00000 0.00000 0.00000 0.09159
|
|
78 22G-1 0.00000 -0.02723 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.09209 0.00000 0.00000 0.00000
|
|
80 22G-2 0.09209 0.00000 0.00000 0.00000 0.00262
|
|
81 22G+3 0.00000 0.00000 0.00000 0.10664 0.00000
|
|
82 22G-3 0.00000 0.00000 -0.06201 0.00000 0.00000
|
|
83 22G+4 0.00000 0.06253 0.00000 0.00000 0.00000
|
|
84 22G-4 -0.06253 0.00000 0.00000 0.00000 0.03381
|
|
85 23H 0 0.00000 0.00000 -0.13089 0.00000 0.00000
|
|
86 23H+1 -0.07177 0.00000 0.00000 0.00000 0.07022
|
|
87 23H-1 0.00000 -0.07177 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.05354 0.00000 0.00000 0.00000
|
|
89 23H-2 0.05354 0.00000 0.00000 0.00000 0.06978
|
|
90 23H+3 0.00000 0.00000 0.00000 0.09692 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.07752 0.00000 0.00000
|
|
92 23H+4 0.00000 0.19563 0.00000 0.00000 0.00000
|
|
93 23H-4 -0.19563 0.00000 0.00000 0.00000 -0.04542
|
|
94 23H+5 0.05747 0.00000 0.00000 0.00000 -0.01853
|
|
95 23H-5 0.00000 -0.05747 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00925 -0.01937 0.00000 0.00000
|
|
97 2S 0.00000 -0.24957 0.29280 0.00000 0.00000
|
|
98 3S 0.00000 3.16088 -3.52281 0.00000 0.00000
|
|
99 4S 0.00000 -1.68392 -1.40495 0.00000 0.00000
|
|
100 5S 0.00000 0.32789 -0.23114 0.00000 0.00000
|
|
101 6PX 0.00585 0.00000 0.00000 0.00746 -0.00033
|
|
102 6PY 0.00000 0.00090 0.00060 0.00000 0.00000
|
|
103 6PZ 0.00000 0.00563 -0.00151 0.00000 0.00000
|
|
104 7PX -0.04867 0.00000 0.00000 -0.05792 0.00156
|
|
105 7PY 0.00000 0.03061 -0.04324 0.00000 0.00000
|
|
106 7PZ 0.00000 -0.05463 0.00583 0.00000 0.00000
|
|
107 8PX 0.24676 0.00000 0.00000 0.22687 0.01628
|
|
108 8PY 0.00000 -0.72894 0.76417 0.00000 0.00000
|
|
109 8PZ 0.00000 0.43302 -0.19511 0.00000 0.00000
|
|
110 9PX 1.63156 0.00000 0.00000 2.29549 -0.30596
|
|
111 9PY 0.00000 1.02134 0.78670 0.00000 0.00000
|
|
112 9PZ 0.00000 1.74566 0.65423 0.00000 0.00000
|
|
113 10D 0 0.00000 0.01013 0.01151 0.00000 0.00000
|
|
114 10D+1 0.00128 0.00000 0.00000 -0.01790 0.03365
|
|
115 10D-1 0.00000 -0.00042 -0.00129 0.00000 0.00000
|
|
116 10D+2 0.00000 0.01940 -0.01944 0.00000 0.00000
|
|
117 10D-2 -0.00549 0.00000 0.00000 -0.03267 0.01330
|
|
118 11D 0 0.00000 -0.06840 -0.04651 0.00000 0.00000
|
|
119 11D+1 -0.00926 0.00000 0.00000 0.08547 -0.15631
|
|
120 11D-1 0.00000 0.00017 0.02824 0.00000 0.00000
|
|
121 11D+2 0.00000 -0.11158 0.10718 0.00000 0.00000
|
|
122 11D-2 0.04131 0.00000 0.00000 0.17938 -0.06535
|
|
123 12D 0 0.00000 0.37283 0.39859 0.00000 0.00000
|
|
124 12D+1 0.14457 0.00000 0.00000 -0.27777 0.61746
|
|
125 12D-1 0.00000 -0.50544 -0.21004 0.00000 0.00000
|
|
126 12D+2 0.00000 0.19925 -0.13625 0.00000 0.00000
|
|
127 12D-2 -0.62591 0.00000 0.00000 -1.28612 0.28365
|
|
128 13F 0 0.00000 -0.00121 0.00534 0.00000 0.00000
|
|
129 13F+1 0.00121 0.00000 0.00000 0.00522 -0.00509
|
|
130 13F-1 0.00000 0.01005 -0.00051 0.00000 0.00000
|
|
131 13F+2 0.00000 0.00144 0.01089 0.00000 0.00000
|
|
132 13F-2 0.00223 0.00000 0.00000 -0.00386 -0.00446
|
|
133 13F+3 0.00797 0.00000 0.00000 0.01472 0.00094
|
|
134 13F-3 0.00000 0.00025 -0.00257 0.00000 0.00000
|
|
135 14F 0 0.00000 -0.00650 -0.03390 0.00000 0.00000
|
|
136 14F+1 -0.01271 0.00000 0.00000 -0.04334 0.02717
|
|
137 14F-1 0.00000 -0.06139 -0.00938 0.00000 0.00000
|
|
138 14F+2 0.00000 -0.03347 -0.07144 0.00000 0.00000
|
|
139 14F-2 -0.01881 0.00000 0.00000 0.02596 0.02155
|
|
140 14F+3 -0.07161 0.00000 0.00000 -0.11238 -0.00459
|
|
141 14F-3 0.00000 0.02305 0.01401 0.00000 0.00000
|
|
142 15G 0 0.00000 0.00042 0.00016 0.00000 0.00000
|
|
143 15G+1 0.00056 0.00000 0.00000 0.00027 -0.00041
|
|
144 15G-1 0.00000 -0.00010 0.00092 0.00000 0.00000
|
|
145 15G+2 0.00000 0.00104 -0.00053 0.00000 0.00000
|
|
146 15G-2 0.00036 0.00000 0.00000 0.00334 -0.00025
|
|
147 15G+3 0.00091 0.00000 0.00000 0.00325 -0.00098
|
|
148 15G-3 0.00000 0.00115 0.00375 0.00000 0.00000
|
|
149 15G+4 0.00000 0.00343 0.00196 0.00000 0.00000
|
|
150 15G-4 0.00254 0.00000 0.00000 0.00152 0.00027
|
|
151 3 H 1S 0.00801 -0.00462 -0.01937 0.00000 0.00995
|
|
152 2S -0.21614 0.12479 0.29280 0.00000 -0.15918
|
|
153 3S 2.73740 -1.58044 -3.52281 0.00000 1.54226
|
|
154 4S -1.45832 0.84196 -1.40495 0.00000 0.26229
|
|
155 5S 0.28396 -0.16395 -0.23114 0.00000 0.31262
|
|
156 6PX 0.00214 0.00214 0.00052 -0.00373 -0.00200
|
|
157 6PY 0.00214 0.00461 -0.00030 -0.00646 0.00096
|
|
158 6PZ 0.00488 -0.00282 -0.00151 0.00000 -0.00045
|
|
159 7PX 0.01079 -0.03433 -0.03745 0.02896 0.02775
|
|
160 7PY -0.03433 -0.02885 0.02162 0.05016 -0.01512
|
|
161 7PZ -0.04731 0.02731 0.00583 0.00000 0.00505
|
|
162 8PX -0.48502 0.42249 0.66179 -0.11343 -0.30649
|
|
163 8PY 0.42249 0.00283 -0.38208 -0.19647 0.18635
|
|
164 8PZ 0.37501 -0.21651 -0.19511 0.00000 0.06000
|
|
165 9PX 1.17389 0.26424 0.68130 -1.14774 -0.20072
|
|
166 9PY 0.26424 1.47901 -0.39335 -1.98795 -0.06076
|
|
167 9PZ 1.51178 -0.87283 0.65423 0.00000 -0.77682
|
|
168 10D 0 0.00878 -0.00507 0.01151 0.00000 -0.03798
|
|
169 10D+1 0.00001 0.00074 -0.00112 0.00895 0.00554
|
|
170 10D-1 0.00074 0.00086 0.00064 0.01551 0.01623
|
|
171 10D+2 -0.01078 0.00074 0.00972 0.02830 -0.00671
|
|
172 10D-2 0.01318 -0.01078 -0.01683 0.01634 0.02492
|
|
173 11D 0 -0.05923 0.03420 -0.04651 0.00000 0.18121
|
|
174 11D+1 -0.00219 -0.00408 0.02446 -0.04273 -0.03630
|
|
175 11D-1 -0.00408 -0.00690 -0.01412 -0.07402 -0.06929
|
|
176 11D+2 0.06620 0.00308 -0.05359 -0.15535 0.03498
|
|
177 11D-2 -0.07336 0.06620 0.09282 -0.08969 -0.12594
|
|
178 12D 0 0.32288 -0.18642 0.39859 0.00000 -0.94471
|
|
179 12D+1 -0.34294 0.28146 -0.18190 0.13889 0.23598
|
|
180 12D-1 0.28146 -0.01793 0.10502 0.24056 0.22025
|
|
181 12D+2 -0.35730 -0.41962 0.06812 1.11381 -0.05219
|
|
182 12D-2 -0.00704 -0.35730 -0.11799 0.64306 0.37404
|
|
183 13F 0 -0.00104 0.00060 0.00534 0.00000 -0.00179
|
|
184 13F+1 0.00784 -0.00383 -0.00044 -0.00261 -0.00498
|
|
185 13F-1 -0.00383 0.00342 0.00025 -0.00452 -0.00006
|
|
186 13F+2 0.00034 0.00204 -0.00545 0.00334 0.00038
|
|
187 13F-2 0.00164 0.00034 0.00943 0.00193 -0.00512
|
|
188 13F+3 -0.00398 -0.00690 0.00000 0.01472 -0.00047
|
|
189 13F-3 0.00022 -0.00013 -0.00257 0.00000 0.00549
|
|
190 14F 0 -0.00563 0.00325 -0.03390 0.00000 0.00742
|
|
191 14F+1 -0.04922 0.02108 -0.00812 0.02167 0.04755
|
|
192 14F-1 0.02108 -0.02488 0.00469 0.03753 -0.01176
|
|
193 14F+2 0.00635 -0.02247 0.03572 -0.02249 -0.00615
|
|
194 14F-2 -0.02980 0.00635 -0.06187 -0.01298 0.03221
|
|
195 14F+3 0.03581 0.06202 0.00000 -0.11238 0.00229
|
|
196 14F-3 0.01997 -0.01153 0.01401 0.00000 -0.02916
|
|
197 15G 0 0.00036 -0.00021 0.00016 0.00000 0.00142
|
|
198 15G+1 0.00007 0.00028 0.00080 -0.00013 0.00086
|
|
199 15G-1 0.00028 0.00040 -0.00046 -0.00023 -0.00074
|
|
200 15G+2 -0.00030 0.00053 0.00027 -0.00289 -0.00090
|
|
201 15G-2 0.00087 -0.00030 -0.00046 -0.00167 0.00132
|
|
202 15G+3 -0.00045 -0.00079 0.00000 0.00325 0.00049
|
|
203 15G-3 0.00100 -0.00057 0.00375 0.00000 -0.00094
|
|
204 15G+4 -0.00258 -0.00105 -0.00098 0.00132 0.00099
|
|
205 15G-4 -0.00194 0.00258 -0.00170 -0.00076 0.00199
|
|
206 4 H 1S -0.00801 -0.00462 -0.01937 0.00000 -0.00995
|
|
207 2S 0.21614 0.12479 0.29280 0.00000 0.15918
|
|
208 3S -2.73740 -1.58044 -3.52281 0.00000 -1.54226
|
|
209 4S 1.45832 0.84196 -1.40495 0.00000 -0.26229
|
|
210 5S -0.28396 -0.16395 -0.23114 0.00000 -0.31262
|
|
211 6PX 0.00214 -0.00214 -0.00052 -0.00373 -0.00200
|
|
212 6PY -0.00214 0.00461 -0.00030 0.00646 -0.00096
|
|
213 6PZ -0.00488 -0.00282 -0.00151 0.00000 0.00045
|
|
214 7PX 0.01079 0.03433 0.03745 0.02896 0.02775
|
|
215 7PY 0.03433 -0.02885 0.02162 -0.05016 0.01512
|
|
216 7PZ 0.04731 0.02731 0.00583 0.00000 -0.00505
|
|
217 8PX -0.48502 -0.42249 -0.66179 -0.11343 -0.30649
|
|
218 8PY -0.42249 0.00283 -0.38208 0.19647 -0.18635
|
|
219 8PZ -0.37501 -0.21651 -0.19511 0.00000 -0.06000
|
|
220 9PX 1.17389 -0.26424 -0.68130 -1.14774 -0.20072
|
|
221 9PY -0.26424 1.47901 -0.39335 1.98795 0.06076
|
|
222 9PZ -1.51178 -0.87283 0.65423 0.00000 0.77682
|
|
223 10D 0 -0.00878 -0.00507 0.01151 0.00000 0.03798
|
|
224 10D+1 0.00001 -0.00074 0.00112 0.00895 0.00554
|
|
225 10D-1 -0.00074 0.00086 0.00064 -0.01551 -0.01623
|
|
226 10D+2 0.01078 0.00074 0.00972 -0.02830 0.00671
|
|
227 10D-2 0.01318 0.01078 0.01683 0.01634 0.02492
|
|
228 11D 0 0.05923 0.03420 -0.04651 0.00000 -0.18121
|
|
229 11D+1 -0.00219 0.00408 -0.02446 -0.04273 -0.03630
|
|
230 11D-1 0.00408 -0.00690 -0.01412 0.07402 0.06929
|
|
231 11D+2 -0.06620 0.00308 -0.05359 0.15535 -0.03498
|
|
232 11D-2 -0.07336 -0.06620 -0.09282 -0.08969 -0.12594
|
|
233 12D 0 -0.32288 -0.18642 0.39859 0.00000 0.94471
|
|
234 12D+1 -0.34294 -0.28146 0.18190 0.13889 0.23598
|
|
235 12D-1 -0.28146 -0.01793 0.10502 -0.24056 -0.22025
|
|
236 12D+2 0.35730 -0.41962 0.06812 -1.11381 0.05219
|
|
237 12D-2 -0.00704 0.35730 0.11799 0.64306 0.37404
|
|
238 13F 0 0.00104 0.00060 0.00534 0.00000 0.00179
|
|
239 13F+1 0.00784 0.00383 0.00044 -0.00261 -0.00498
|
|
240 13F-1 0.00383 0.00342 0.00025 0.00452 0.00006
|
|
241 13F+2 -0.00034 0.00204 -0.00545 -0.00334 -0.00038
|
|
242 13F-2 0.00164 -0.00034 -0.00943 0.00193 -0.00512
|
|
243 13F+3 -0.00398 0.00690 0.00000 0.01472 -0.00047
|
|
244 13F-3 -0.00022 -0.00013 -0.00257 0.00000 -0.00549
|
|
245 14F 0 0.00563 0.00325 -0.03390 0.00000 -0.00742
|
|
246 14F+1 -0.04922 -0.02108 0.00812 0.02167 0.04755
|
|
247 14F-1 -0.02108 -0.02488 0.00469 -0.03753 0.01176
|
|
248 14F+2 -0.00635 -0.02247 0.03572 0.02249 0.00615
|
|
249 14F-2 -0.02980 -0.00635 0.06187 -0.01298 0.03221
|
|
250 14F+3 0.03581 -0.06202 0.00000 -0.11238 0.00229
|
|
251 14F-3 -0.01997 -0.01153 0.01401 0.00000 0.02916
|
|
252 15G 0 -0.00036 -0.00021 0.00016 0.00000 -0.00142
|
|
253 15G+1 0.00007 -0.00028 -0.00080 -0.00013 0.00086
|
|
254 15G-1 -0.00028 0.00040 -0.00046 0.00023 0.00074
|
|
255 15G+2 0.00030 0.00053 0.00027 0.00289 0.00090
|
|
256 15G-2 0.00087 0.00030 0.00046 -0.00167 0.00132
|
|
257 15G+3 -0.00045 0.00079 0.00000 0.00325 0.00049
|
|
258 15G-3 -0.00100 -0.00057 0.00375 0.00000 0.00094
|
|
259 15G+4 0.00258 -0.00105 -0.00098 -0.00132 -0.00099
|
|
260 15G-4 -0.00194 -0.00258 0.00170 -0.00076 0.00199
|
|
71 72 73 74 75
|
|
(E)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 1.95071 2.03766 2.03766 2.04481 2.16076
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00707 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.01178 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.06002 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.26931 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -2.92271 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 5.80177 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.27013 0.00000
|
|
8 8PX 0.00000 0.00000 0.02027 0.00000 0.00000
|
|
9 8PY 0.03090 -0.02027 0.00000 0.00000 0.03385
|
|
10 8PZ 0.00000 0.00000 0.00000 0.07276 0.00000
|
|
11 9PX 0.00000 0.00000 0.00912 0.00000 0.00000
|
|
12 9PY 0.01168 -0.00912 0.00000 0.00000 -0.02090
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.03052 0.00000
|
|
14 10PX 0.00000 0.00000 0.14373 0.00000 0.00000
|
|
15 10PY 0.10569 -0.14373 0.00000 0.00000 0.10345
|
|
16 10PZ 0.00000 0.00000 0.00000 0.11969 0.00000
|
|
17 11PX 0.00000 0.00000 -0.86319 0.00000 0.00000
|
|
18 11PY -0.09788 0.86319 0.00000 0.00000 -0.93937
|
|
19 11PZ 0.00000 0.00000 0.00000 -0.63254 0.00000
|
|
20 12PX 0.00000 0.00000 0.36820 0.00000 0.00000
|
|
21 12PY -1.21033 -0.36820 0.00000 0.00000 -1.72957
|
|
22 12PZ 0.00000 0.00000 0.00000 -2.43027 0.00000
|
|
23 13PX 0.00000 0.00000 0.23902 0.00000 0.00000
|
|
24 13PY -0.15730 -0.23902 0.00000 0.00000 0.23558
|
|
25 13PZ 0.00000 0.00000 0.00000 0.17647 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.25686 0.00000
|
|
27 14D+1 0.00000 0.00000 0.36175 0.00000 0.00000
|
|
28 14D-1 0.72793 -0.36175 0.00000 0.00000 -0.81759
|
|
29 14D+2 0.63184 1.99324 0.00000 0.00000 -0.13013
|
|
30 14D-2 0.00000 0.00000 -1.99324 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.17503 0.00000
|
|
32 15D+1 0.00000 0.00000 1.23207 0.00000 0.00000
|
|
33 15D-1 0.88348 -1.23207 0.00000 0.00000 -1.24294
|
|
34 15D+2 0.46823 1.85325 0.00000 0.00000 -0.26939
|
|
35 15D-2 0.00000 0.00000 -1.85325 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.01934 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.26342 0.00000 0.00000
|
|
38 16D-1 -0.09304 0.26342 0.00000 0.00000 0.02456
|
|
39 16D+2 -0.08824 -0.31826 0.00000 0.00000 0.04250
|
|
40 16D-2 0.00000 0.00000 0.31826 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 -0.00812 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.00744 0.00000 0.00000
|
|
43 17D-1 0.03037 0.00744 0.00000 0.00000 -0.04541
|
|
44 17D+2 0.01645 0.03871 0.00000 0.00000 -0.02536
|
|
45 17D-2 0.00000 0.00000 -0.03871 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.34977 0.00000
|
|
47 18F+1 0.00000 0.00000 -0.71517 0.00000 0.00000
|
|
48 18F-1 0.00947 0.71517 0.00000 0.00000 0.64556
|
|
49 18F+2 -0.78809 -0.23307 0.00000 0.00000 0.53200
|
|
50 18F-2 0.00000 0.00000 0.23307 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 -0.96543 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.58371 0.00000
|
|
54 19F+1 0.00000 0.00000 -0.04928 0.00000 0.00000
|
|
55 19F-1 0.34340 0.04928 0.00000 0.00000 1.07108
|
|
56 19F+2 -0.86903 0.15706 0.00000 0.00000 0.97973
|
|
57 19F-2 0.00000 0.00000 -0.15706 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -1.33805 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 -0.08099 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.00853 0.00000 0.00000
|
|
62 20F-1 -0.06493 0.00853 0.00000 0.00000 -0.08320
|
|
63 20F+2 0.10113 0.00398 0.00000 0.00000 -0.11702
|
|
64 20F-2 0.00000 0.00000 -0.00398 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.20404 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.34366 0.00000
|
|
68 21G+1 0.00000 0.00000 0.38717 0.00000 0.00000
|
|
69 21G-1 -1.11941 -0.38717 0.00000 0.00000 0.12828
|
|
70 21G+2 0.29398 -0.96135 0.00000 0.00000 -0.11673
|
|
71 21G-2 0.00000 0.00000 0.96135 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 1.16699 0.00000
|
|
74 21G+4 0.16150 0.80082 0.00000 0.00000 -0.29159
|
|
75 21G-4 0.00000 0.00000 0.80082 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 -0.04298 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.11994 0.00000 0.00000
|
|
78 22G-1 0.09159 0.11994 0.00000 0.00000 0.01225
|
|
79 22G+2 0.00262 -0.03230 0.00000 0.00000 -0.14736
|
|
80 22G-2 0.00000 0.00000 0.03230 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 -0.01044 0.00000
|
|
83 22G+4 -0.03381 0.06182 0.00000 0.00000 -0.11579
|
|
84 22G-4 0.00000 0.00000 0.06182 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 -0.03760 0.00000
|
|
86 23H+1 0.00000 0.00000 0.10069 0.00000 0.00000
|
|
87 23H-1 0.07022 -0.10069 0.00000 0.00000 -0.19328
|
|
88 23H+2 0.06978 0.09254 0.00000 0.00000 -0.04823
|
|
89 23H-2 0.00000 0.00000 -0.09254 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.13439 0.00000
|
|
92 23H+4 0.04542 -0.16684 0.00000 0.00000 0.00605
|
|
93 23H-4 0.00000 0.00000 -0.16684 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.21217 0.00000 0.00000
|
|
95 23H-5 0.01853 -0.21217 0.00000 0.00000 0.04434
|
|
96 2 H 1S 0.01149 -0.00363 0.00000 -0.01061 -0.00021
|
|
97 2S -0.18381 0.03998 0.00000 0.17786 0.02673
|
|
98 3S 1.78085 0.05549 0.00000 -1.99932 -0.43279
|
|
99 4S 0.30287 1.37977 0.00000 -0.73232 1.00218
|
|
100 5S 0.36098 0.09811 0.00000 -0.09157 -0.25690
|
|
101 6PX 0.00000 0.00000 -0.02043 0.00000 0.00000
|
|
102 6PY -0.00255 -0.00858 0.00000 0.00131 -0.00556
|
|
103 6PZ -0.00052 -0.01770 0.00000 0.00146 -0.01374
|
|
104 7PX 0.00000 0.00000 0.06541 0.00000 0.00000
|
|
105 7PY 0.03648 0.02817 0.00000 -0.02769 0.01973
|
|
106 7PZ 0.00583 0.06462 0.00000 -0.01053 0.04853
|
|
107 8PX 0.00000 0.00000 -0.41432 0.00000 0.00000
|
|
108 8PY -0.41408 -0.27198 0.00000 0.40140 -0.01427
|
|
109 8PZ 0.06928 -0.34723 0.00000 -0.03376 -0.39339
|
|
110 9PX 0.00000 0.00000 2.33737 0.00000 0.00000
|
|
111 9PY -0.16564 0.61233 0.00000 0.30173 0.29157
|
|
112 9PZ -0.89700 1.67553 0.00000 0.58911 2.63839
|
|
113 10D 0 -0.04386 -0.01245 0.00000 -0.02744 0.02519
|
|
114 10D+1 0.00000 0.00000 0.03747 0.00000 0.00000
|
|
115 10D-1 -0.00383 -0.01738 0.00000 -0.02632 -0.04905
|
|
116 10D+2 0.02880 0.02087 0.00000 0.02569 0.01691
|
|
117 10D-2 0.00000 0.00000 -0.00984 0.00000 0.00000
|
|
118 11D 0 0.20925 0.04797 0.00000 0.12967 -0.13258
|
|
119 11D+1 0.00000 0.00000 -0.18887 0.00000 0.00000
|
|
120 11D-1 0.00371 0.09407 0.00000 0.13863 0.26606
|
|
121 11D+2 -0.14614 -0.11640 0.00000 -0.11309 -0.07981
|
|
122 11D-2 0.00000 0.00000 0.07326 0.00000 0.00000
|
|
123 12D 0 -1.09085 0.01365 0.00000 -0.35228 0.86190
|
|
124 12D+1 0.00000 0.00000 1.01802 0.00000 0.00000
|
|
125 12D-1 0.10882 -0.75712 0.00000 -0.74808 -1.62938
|
|
126 12D+2 0.40417 0.68426 0.00000 0.62500 0.47834
|
|
127 12D-2 0.00000 0.00000 -0.97722 0.00000 0.00000
|
|
128 13F 0 -0.00207 0.00725 0.00000 0.00195 0.00528
|
|
129 13F+1 0.00000 0.00000 0.00494 0.00000 0.00000
|
|
130 13F-1 -0.00494 0.01065 0.00000 0.00237 0.00949
|
|
131 13F+2 -0.00534 0.00723 0.00000 0.00606 0.01152
|
|
132 13F-2 0.00000 0.00000 0.01139 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00000 0.01819 0.00000 0.00000
|
|
134 13F-3 0.00634 0.00913 0.00000 -0.00555 0.00222
|
|
135 14F 0 0.00857 -0.05389 0.00000 -0.02215 -0.05201
|
|
136 14F+1 0.00000 0.00000 -0.03368 0.00000 0.00000
|
|
137 14F-1 0.05434 -0.09345 0.00000 -0.02848 -0.09338
|
|
138 14F+2 0.03576 -0.06271 0.00000 -0.05074 -0.09985
|
|
139 14F-2 0.00000 0.00000 -0.10666 0.00000 0.00000
|
|
140 14F+3 0.00000 0.00000 -0.16941 0.00000 0.00000
|
|
141 14F-3 -0.03367 -0.07449 0.00000 0.02453 -0.01866
|
|
142 15G 0 0.00164 -0.00285 0.00000 -0.00090 -0.00557
|
|
143 15G+1 0.00000 0.00000 -0.00200 0.00000 0.00000
|
|
144 15G-1 0.00129 -0.00017 0.00000 0.00227 0.00315
|
|
145 15G+2 0.00184 -0.00480 0.00000 -0.00173 -0.00593
|
|
146 15G-2 0.00000 0.00000 0.00024 0.00000 0.00000
|
|
147 15G+3 0.00000 0.00000 -0.00736 0.00000 0.00000
|
|
148 15G-3 -0.00108 0.00175 0.00000 0.00300 0.00421
|
|
149 15G+4 -0.00256 -0.00349 0.00000 -0.00117 -0.00033
|
|
150 15G-4 0.00000 0.00000 0.00817 0.00000 0.00000
|
|
151 3 H 1S -0.00574 0.00182 0.00315 -0.01061 0.00010
|
|
152 2S 0.09190 -0.01999 -0.03462 0.17786 -0.01337
|
|
153 3S -0.89042 -0.02774 -0.04805 -1.99932 0.21639
|
|
154 4S -0.15143 -0.68988 -1.19491 -0.73232 -0.50109
|
|
155 5S -0.18049 -0.04906 -0.08497 -0.09157 0.12845
|
|
156 6PX 0.00096 0.01256 0.00132 0.00113 0.00175
|
|
157 6PY -0.00089 0.01318 -0.01256 -0.00066 -0.00253
|
|
158 6PZ 0.00026 0.00885 0.01533 0.00146 0.00687
|
|
159 7PX -0.01512 -0.04052 -0.00477 -0.02398 -0.00873
|
|
160 7PY 0.01029 -0.04201 0.04052 0.01384 0.00461
|
|
161 7PZ -0.00292 -0.03231 -0.05596 -0.01053 -0.02427
|
|
162 8PX 0.18635 0.29718 0.10041 0.34762 -0.01104
|
|
163 8PY -0.09131 0.24274 -0.29718 -0.20070 -0.03340
|
|
164 8PZ -0.03464 0.17362 0.30071 -0.03376 0.19669
|
|
165 9PX -0.06076 -1.27726 0.12509 0.26131 0.35023
|
|
166 9PY -0.27088 -1.59995 1.27726 -0.15087 0.89818
|
|
167 9PZ 0.44850 -0.83776 -1.45105 0.58911 -1.31920
|
|
168 10D 0 0.02193 0.00623 0.01078 -0.02744 -0.01260
|
|
169 10D+1 0.01623 -0.00870 0.02240 -0.02280 0.03080
|
|
170 10D-1 0.02428 -0.03245 0.00870 0.01316 0.00429
|
|
171 10D+2 0.01718 0.01260 0.00478 -0.01285 -0.01086
|
|
172 10D-2 -0.00671 -0.00478 -0.01812 0.02225 -0.01603
|
|
173 11D 0 -0.10462 -0.02399 -0.04154 0.12967 0.06629
|
|
174 11D+1 -0.06929 0.04105 -0.11777 0.12006 -0.16278
|
|
175 11D-1 -0.11631 0.16517 -0.04105 -0.06932 -0.01589
|
|
176 11D+2 -0.08555 -0.08405 -0.01868 0.05654 0.06289
|
|
177 11D-2 0.03498 0.01868 0.10562 -0.09794 0.08239
|
|
178 12D 0 0.54543 -0.00682 -0.01182 -0.35228 -0.43095
|
|
179 12D+1 0.22025 -0.11297 0.82235 -0.64785 0.94733
|
|
180 12D-1 0.49030 -0.95280 0.11297 0.37404 0.01145
|
|
181 12D+2 0.31378 0.90398 -0.12686 -0.31250 -0.44617
|
|
182 12D-2 -0.05219 0.12686 -0.75750 0.54126 -0.53377
|
|
183 13F 0 0.00103 -0.00362 -0.00627 0.00195 -0.00264
|
|
184 13F+1 -0.00006 -0.00675 -0.00675 0.00205 -0.00559
|
|
185 13F-1 -0.00505 -0.00104 0.00675 -0.00118 -0.00019
|
|
186 13F+2 -0.00468 -0.00674 0.00806 -0.00303 0.00301
|
|
187 13F-2 0.00038 -0.00806 -0.00257 0.00525 -0.00491
|
|
188 13F+3 -0.00081 0.01575 -0.00909 0.00000 -0.00702
|
|
189 13F-3 -0.00317 -0.00456 -0.00791 -0.00555 -0.00111
|
|
190 14F 0 -0.00428 0.02694 0.04667 -0.02215 0.02600
|
|
191 14F+1 -0.01176 0.05505 0.06167 -0.02466 0.04739
|
|
192 14F-1 0.03396 0.00190 -0.05505 0.01424 -0.01130
|
|
193 14F+2 0.02511 0.06432 -0.07334 0.02537 -0.03734
|
|
194 14F-2 -0.00615 0.07334 0.02037 -0.04394 0.03609
|
|
195 14F+3 0.00397 -0.14671 0.08470 0.00000 0.05877
|
|
196 14F-3 0.01684 0.03725 0.06451 0.02453 0.00933
|
|
197 15G 0 -0.00082 0.00143 0.00247 -0.00090 0.00278
|
|
198 15G+1 -0.00074 0.00094 -0.00037 0.00196 -0.00180
|
|
199 15G-1 0.00001 0.00145 -0.00094 -0.00113 0.00003
|
|
200 15G+2 0.00027 -0.00138 -0.00198 0.00086 -0.00174
|
|
201 15G-2 -0.00090 0.00198 0.00366 -0.00150 0.00242
|
|
202 15G+3 0.00085 -0.00638 0.00368 0.00000 0.00285
|
|
203 15G-3 0.00054 -0.00087 -0.00152 0.00300 -0.00211
|
|
204 15G+4 -0.00085 0.00525 -0.00505 0.00058 -0.00232
|
|
205 15G-4 -0.00099 -0.00505 -0.00057 0.00101 0.00115
|
|
206 4 H 1S -0.00574 0.00182 -0.00315 -0.01061 0.00010
|
|
207 2S 0.09190 -0.01999 0.03462 0.17786 -0.01337
|
|
208 3S -0.89042 -0.02774 0.04805 -1.99932 0.21639
|
|
209 4S -0.15143 -0.68988 1.19491 -0.73232 -0.50109
|
|
210 5S -0.18049 -0.04906 0.08497 -0.09157 0.12845
|
|
211 6PX -0.00096 -0.01256 0.00132 -0.00113 -0.00175
|
|
212 6PY -0.00089 0.01318 0.01256 -0.00066 -0.00253
|
|
213 6PZ 0.00026 0.00885 -0.01533 0.00146 0.00687
|
|
214 7PX 0.01512 0.04052 -0.00477 0.02398 0.00873
|
|
215 7PY 0.01029 -0.04201 -0.04052 0.01384 0.00461
|
|
216 7PZ -0.00292 -0.03231 0.05596 -0.01053 -0.02427
|
|
217 8PX -0.18635 -0.29718 0.10041 -0.34762 0.01104
|
|
218 8PY -0.09131 0.24274 0.29718 -0.20070 -0.03340
|
|
219 8PZ -0.03464 0.17362 -0.30071 -0.03376 0.19669
|
|
220 9PX 0.06076 1.27726 0.12509 -0.26131 -0.35023
|
|
221 9PY -0.27088 -1.59995 -1.27726 -0.15087 0.89818
|
|
222 9PZ 0.44850 -0.83776 1.45105 0.58911 -1.31920
|
|
223 10D 0 0.02193 0.00623 -0.01078 -0.02744 -0.01260
|
|
224 10D+1 -0.01623 0.00870 0.02240 0.02280 -0.03080
|
|
225 10D-1 0.02428 -0.03245 -0.00870 0.01316 0.00429
|
|
226 10D+2 0.01718 0.01260 -0.00478 -0.01285 -0.01086
|
|
227 10D-2 0.00671 0.00478 -0.01812 -0.02225 0.01603
|
|
228 11D 0 -0.10462 -0.02399 0.04154 0.12967 0.06629
|
|
229 11D+1 0.06929 -0.04105 -0.11777 -0.12006 0.16278
|
|
230 11D-1 -0.11631 0.16517 0.04105 -0.06932 -0.01589
|
|
231 11D+2 -0.08555 -0.08405 0.01868 0.05654 0.06289
|
|
232 11D-2 -0.03498 -0.01868 0.10562 0.09794 -0.08239
|
|
233 12D 0 0.54543 -0.00682 0.01182 -0.35228 -0.43095
|
|
234 12D+1 -0.22025 0.11297 0.82235 0.64785 -0.94733
|
|
235 12D-1 0.49030 -0.95280 -0.11297 0.37404 0.01145
|
|
236 12D+2 0.31378 0.90398 0.12686 -0.31250 -0.44617
|
|
237 12D-2 0.05219 -0.12686 -0.75750 -0.54126 0.53377
|
|
238 13F 0 0.00103 -0.00362 0.00627 0.00195 -0.00264
|
|
239 13F+1 0.00006 0.00675 -0.00675 -0.00205 0.00559
|
|
240 13F-1 -0.00505 -0.00104 -0.00675 -0.00118 -0.00019
|
|
241 13F+2 -0.00468 -0.00674 -0.00806 -0.00303 0.00301
|
|
242 13F-2 -0.00038 0.00806 -0.00257 -0.00525 0.00491
|
|
243 13F+3 0.00081 -0.01575 -0.00909 0.00000 0.00702
|
|
244 13F-3 -0.00317 -0.00456 0.00791 -0.00555 -0.00111
|
|
245 14F 0 -0.00428 0.02694 -0.04667 -0.02215 0.02600
|
|
246 14F+1 0.01176 -0.05505 0.06167 0.02466 -0.04739
|
|
247 14F-1 0.03396 0.00190 0.05505 0.01424 -0.01130
|
|
248 14F+2 0.02511 0.06432 0.07334 0.02537 -0.03734
|
|
249 14F-2 0.00615 -0.07334 0.02037 0.04394 -0.03609
|
|
250 14F+3 -0.00397 0.14671 0.08470 0.00000 -0.05877
|
|
251 14F-3 0.01684 0.03725 -0.06451 0.02453 0.00933
|
|
252 15G 0 -0.00082 0.00143 -0.00247 -0.00090 0.00278
|
|
253 15G+1 0.00074 -0.00094 -0.00037 -0.00196 0.00180
|
|
254 15G-1 0.00001 0.00145 0.00094 -0.00113 0.00003
|
|
255 15G+2 0.00027 -0.00138 0.00198 0.00086 -0.00174
|
|
256 15G-2 0.00090 -0.00198 0.00366 0.00150 -0.00242
|
|
257 15G+3 -0.00085 0.00638 0.00368 0.00000 -0.00285
|
|
258 15G-3 0.00054 -0.00087 0.00152 0.00300 -0.00211
|
|
259 15G+4 -0.00085 0.00525 0.00505 0.00058 -0.00232
|
|
260 15G-4 0.00099 0.00505 -0.00057 -0.00101 -0.00115
|
|
76 77 78 79 80
|
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.16076 2.17440 2.19713 2.20514 2.20514
|
|
1 1 Si 1S 0.00000 0.00000 -0.02407 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.03247 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.19639 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.55195 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 3.50062 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -2.93730 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.97064 0.00000 0.00000
|
|
8 8PX 0.03385 0.00000 0.00000 -0.06530 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 -0.06530
|
|
10 8PZ 0.00000 0.00000 -0.04276 0.00000 0.00000
|
|
11 9PX -0.02090 0.00000 0.00000 0.05158 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.05158
|
|
13 9PZ 0.00000 0.00000 0.09568 0.00000 0.00000
|
|
14 10PX 0.10345 0.00000 0.00000 -0.05380 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.05380
|
|
16 10PZ 0.00000 0.00000 0.25140 0.00000 0.00000
|
|
17 11PX -0.93937 0.00000 0.00000 0.50665 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.50665
|
|
19 11PZ 0.00000 0.00000 -0.87287 0.00000 0.00000
|
|
20 12PX -1.72957 0.00000 0.00000 2.49709 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 2.49709
|
|
22 12PZ 0.00000 0.00000 -0.51639 0.00000 0.00000
|
|
23 13PX 0.23558 0.00000 0.00000 -0.28941 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.28941
|
|
25 13PZ 0.00000 0.00000 -0.30864 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.94657 0.00000 0.00000
|
|
27 14D+1 -0.81759 0.00000 0.00000 -0.79027 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 -0.79027
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 -0.09017
|
|
30 14D-2 -0.13013 0.00000 0.00000 -0.09017 0.00000
|
|
31 15D 0 0.00000 0.00000 1.44949 0.00000 0.00000
|
|
32 15D+1 -1.24294 0.00000 0.00000 -0.50346 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 -0.50346
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 -0.11710
|
|
35 15D-2 -0.26939 0.00000 0.00000 -0.11710 0.00000
|
|
36 16D 0 0.00000 0.00000 -0.34250 0.00000 0.00000
|
|
37 16D+1 0.02456 0.00000 0.00000 -0.52650 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 -0.52650
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.64123
|
|
40 16D-2 0.04250 0.00000 0.00000 0.64123 0.00000
|
|
41 17D 0 0.00000 0.00000 0.04967 0.00000 0.00000
|
|
42 17D+1 -0.04541 0.00000 0.00000 -0.06555 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.06555
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.05267
|
|
45 17D-2 -0.02536 0.00000 0.00000 0.05267 0.00000
|
|
46 18F 0 0.00000 0.00000 0.04885 0.00000 0.00000
|
|
47 18F+1 0.64556 0.00000 0.00000 -0.15622 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.15622
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.29255
|
|
50 18F-2 0.53200 0.00000 0.00000 0.29255 0.00000
|
|
51 18F+3 0.00000 0.76142 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 1.18368 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 -0.86719 0.00000 0.00000
|
|
54 19F+1 1.07108 0.00000 0.00000 0.20491 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.20491
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.03244
|
|
57 19F-2 0.97973 0.00000 0.00000 0.03244 0.00000
|
|
58 19F+3 0.00000 2.01844 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 1.58140 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.22802 0.00000 0.00000
|
|
61 20F+1 -0.08320 0.00000 0.00000 -0.03738 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 -0.03738
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 -0.00639
|
|
64 20F-2 -0.11702 0.00000 0.00000 -0.00639 0.00000
|
|
65 20F+3 0.00000 -0.20469 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.32682 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.09108 0.00000 0.00000
|
|
68 21G+1 0.12828 0.00000 0.00000 0.12784 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.12784
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 -0.33303
|
|
71 21G-2 -0.11673 0.00000 0.00000 -0.33303 0.00000
|
|
72 21G+3 0.00000 0.12438 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 -1.18282 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.62614
|
|
75 21G-4 0.29159 0.00000 0.00000 -0.62614 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.16856 0.00000 0.00000
|
|
77 22G+1 0.01225 0.00000 0.00000 0.03012 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.03012
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.05357
|
|
80 22G-2 -0.14736 0.00000 0.00000 0.05357 0.00000
|
|
81 22G+3 0.00000 -0.20195 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.11967 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00490
|
|
84 22G-4 0.11579 0.00000 0.00000 -0.00490 0.00000
|
|
85 23H 0 0.00000 0.00000 0.10460 0.00000 0.00000
|
|
86 23H+1 -0.19328 0.00000 0.00000 -0.02862 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 -0.02862
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 -0.01342
|
|
89 23H-2 -0.04823 0.00000 0.00000 -0.01342 0.00000
|
|
90 23H+3 0.00000 -0.02258 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.12735 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 -0.12511
|
|
93 23H-4 -0.00605 0.00000 0.00000 0.12511 0.00000
|
|
94 23H+5 -0.04434 0.00000 0.00000 0.02928 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 -0.02928
|
|
96 2 H 1S 0.00000 0.00000 0.00387 0.00000 0.00070
|
|
97 2S 0.00000 0.00000 -0.14498 0.00000 0.02228
|
|
98 3S 0.00000 0.00000 2.46258 0.00000 -0.64828
|
|
99 4S 0.00000 0.00000 -0.89807 0.00000 -1.65544
|
|
100 5S 0.00000 0.00000 -0.27500 0.00000 0.38224
|
|
101 6PX -0.00152 -0.00492 0.00000 -0.02057 0.00000
|
|
102 6PY 0.00000 0.00000 -0.02554 0.00000 0.01598
|
|
103 6PZ 0.00000 0.00000 -0.03264 0.00000 0.00751
|
|
104 7PX -0.00043 0.01341 0.00000 0.09369 0.00000
|
|
105 7PY 0.00000 0.00000 0.13209 0.00000 -0.08170
|
|
106 7PZ 0.00000 0.00000 0.14062 0.00000 -0.02848
|
|
107 8PX -0.03978 -0.15372 0.00000 -0.49898 0.00000
|
|
108 8PY 0.00000 0.00000 -1.21960 0.00000 0.62651
|
|
109 8PZ 0.00000 0.00000 -0.65444 0.00000 0.08234
|
|
110 9PX 1.10038 1.68826 0.00000 -0.68071 0.00000
|
|
111 9PY 0.00000 0.00000 1.57116 0.00000 0.15809
|
|
112 9PZ 0.00000 0.00000 1.09187 0.00000 0.29695
|
|
113 10D 0 0.00000 0.00000 0.02464 0.00000 0.00399
|
|
114 10D+1 0.02207 0.03230 0.00000 -0.01985 0.00000
|
|
115 10D-1 0.00000 0.00000 -0.00968 0.00000 -0.02803
|
|
116 10D+2 0.00000 0.00000 0.00890 0.00000 0.00349
|
|
117 10D-2 -0.02012 -0.03575 0.00000 0.03868 0.00000
|
|
118 11D 0 0.00000 0.00000 -0.13863 0.00000 -0.01088
|
|
119 11D+1 -0.10988 -0.16303 0.00000 0.09757 0.00000
|
|
120 11D-1 0.00000 0.00000 0.04185 0.00000 0.13818
|
|
121 11D+2 0.00000 0.00000 -0.07321 0.00000 -0.00922
|
|
122 11D-2 0.11046 0.19405 0.00000 -0.18583 0.00000
|
|
123 12D 0 0.00000 0.00000 0.66594 0.00000 0.06636
|
|
124 12D+1 0.55840 0.82247 0.00000 -0.48825 0.00000
|
|
125 12D-1 0.00000 0.00000 -0.32048 0.00000 -0.48437
|
|
126 12D+2 0.00000 0.00000 0.29973 0.00000 0.20077
|
|
127 12D-2 -0.75434 -1.22075 0.00000 0.87917 0.00000
|
|
128 13F 0 0.00000 0.00000 -0.00043 0.00000 0.00041
|
|
129 13F+1 -0.00342 0.00373 0.00000 0.00147 0.00000
|
|
130 13F-1 0.00000 0.00000 0.01558 0.00000 -0.00988
|
|
131 13F+2 0.00000 0.00000 -0.00351 0.00000 -0.00372
|
|
132 13F-2 0.00017 0.00888 0.00000 0.00299 0.00000
|
|
133 13F+3 0.00810 0.00744 0.00000 0.01136 0.00000
|
|
134 13F-3 0.00000 0.00000 0.01120 0.00000 -0.00288
|
|
135 14F 0 0.00000 0.00000 -0.00016 0.00000 0.00255
|
|
136 14F+1 0.01606 -0.02352 0.00000 -0.00734 0.00000
|
|
137 14F-1 0.00000 0.00000 -0.10986 0.00000 0.05155
|
|
138 14F+2 0.00000 0.00000 0.01281 0.00000 0.03003
|
|
139 14F-2 -0.01650 -0.06677 0.00000 -0.00943 0.00000
|
|
140 14F+3 -0.06786 -0.06956 0.00000 -0.05289 0.00000
|
|
141 14F-3 0.00000 0.00000 -0.08240 0.00000 -0.00270
|
|
142 15G 0 0.00000 0.00000 -0.00430 0.00000 0.00074
|
|
143 15G+1 -0.00101 -0.00132 0.00000 0.00024 0.00000
|
|
144 15G-1 0.00000 0.00000 -0.00003 0.00000 0.00035
|
|
145 15G+2 0.00000 0.00000 -0.00581 0.00000 0.00057
|
|
146 15G-2 -0.00035 0.00002 0.00000 -0.00050 0.00000
|
|
147 15G+3 -0.00329 -0.00325 0.00000 0.00067 0.00000
|
|
148 15G-3 0.00000 0.00000 -0.00059 0.00000 -0.00080
|
|
149 15G+4 0.00000 0.00000 -0.00540 0.00000 -0.00165
|
|
150 15G-4 0.00299 0.00401 0.00000 -0.00131 0.00000
|
|
151 3 H 1S -0.00018 0.00000 0.00387 0.00060 -0.00035
|
|
152 2S 0.02315 0.00000 -0.14498 0.01930 -0.01114
|
|
153 3S -0.37481 0.00000 2.46258 -0.56142 0.32414
|
|
154 4S 0.86791 0.00000 -0.89807 -1.43366 0.82772
|
|
155 5S -0.22249 0.00000 -0.27500 0.33103 -0.19112
|
|
156 6PX -0.00455 0.00246 -0.02212 0.00684 -0.01583
|
|
157 6PY 0.00175 0.00426 0.01277 -0.01583 -0.01144
|
|
158 6PZ -0.01190 0.00000 -0.03264 0.00650 -0.00375
|
|
159 7PX 0.01469 -0.00670 0.11439 -0.03785 0.07595
|
|
160 7PY -0.00873 -0.01161 -0.06605 0.07595 0.04984
|
|
161 7PZ 0.04203 0.00000 0.14062 -0.02466 0.01424
|
|
162 8PX -0.02065 0.07686 -1.05621 0.34514 -0.48735
|
|
163 8PY -0.01104 0.13312 0.60980 -0.48735 -0.21761
|
|
164 8PZ -0.34068 0.00000 -0.65444 0.07131 -0.04117
|
|
165 9PX 0.49377 -0.84413 1.36067 -0.05161 -0.36321
|
|
166 9PY 0.35023 -1.46208 -0.78558 -0.36321 -0.47101
|
|
167 9PZ 2.28491 0.00000 1.09187 0.25717 -0.14848
|
|
168 10D 0 0.02182 0.00000 0.02464 0.00346 -0.00199
|
|
169 10D+1 -0.03127 -0.01615 -0.00838 -0.02598 0.00354
|
|
170 10D-1 0.03080 -0.02797 0.00484 0.00354 -0.02190
|
|
171 10D+2 -0.01603 0.03096 -0.00445 0.01524 0.02988
|
|
172 10D-2 0.00765 0.01788 0.00771 0.01228 0.01524
|
|
173 11D 0 -0.11482 0.00000 -0.13863 -0.00942 0.00544
|
|
174 11D+1 0.17207 0.08151 0.03624 0.12803 -0.01758
|
|
175 11D-1 -0.16278 0.14118 -0.02092 -0.01758 0.10773
|
|
176 11D+2 0.08239 -0.16805 0.03660 -0.07648 -0.14168
|
|
177 11D-2 -0.03224 -0.09702 -0.06340 -0.05337 -0.07648
|
|
178 12D 0 0.74643 0.00000 0.66594 0.05747 -0.03318
|
|
179 12D+1 -1.08243 -0.41124 -0.27754 -0.48534 -0.00168
|
|
180 12D-1 0.94733 -0.71228 0.16024 -0.00168 -0.48728
|
|
181 12D+2 -0.53377 1.05720 -0.14987 0.29376 0.70957
|
|
182 12D-2 0.17017 0.61038 0.25957 0.37037 0.29376
|
|
183 13F 0 0.00457 0.00000 -0.00043 0.00036 -0.00021
|
|
184 13F+1 0.00626 -0.00186 0.01349 -0.00704 0.00492
|
|
185 13F-1 -0.00559 -0.00323 -0.00779 0.00492 -0.00136
|
|
186 13F+2 -0.00491 -0.00769 0.00175 0.00290 0.00131
|
|
187 13F-2 0.00868 -0.00444 -0.00304 -0.00204 0.00290
|
|
188 13F+3 -0.00405 0.00744 0.00000 -0.00568 -0.00983
|
|
189 13F-3 0.00192 0.00000 0.01120 -0.00250 0.00144
|
|
190 14F 0 -0.04504 0.00000 -0.00016 0.00221 -0.00127
|
|
191 14F+1 -0.06602 0.01176 -0.09514 0.03683 -0.02550
|
|
192 14F-1 0.04739 0.02037 0.05493 -0.02550 0.00738
|
|
193 14F+2 0.03609 0.05783 -0.00641 -0.01709 0.00043
|
|
194 14F-2 -0.07902 0.03339 0.01110 0.02017 -0.01709
|
|
195 14F+3 0.03393 -0.06956 0.00000 0.02644 0.04580
|
|
196 14F-3 -0.01616 0.00000 -0.08240 -0.00234 0.00135
|
|
197 15G 0 -0.00482 0.00000 -0.00430 0.00064 -0.00037
|
|
198 15G+1 0.00211 0.00066 -0.00003 0.00032 -0.00005
|
|
199 15G-1 -0.00180 0.00114 0.00002 -0.00005 0.00027
|
|
200 15G+2 0.00242 -0.00002 0.00290 -0.00046 -0.00023
|
|
201 15G-2 -0.00454 -0.00001 -0.00503 0.00030 -0.00046
|
|
202 15G+3 0.00164 -0.00325 0.00000 -0.00033 -0.00058
|
|
203 15G-3 0.00365 0.00000 -0.00059 -0.00070 0.00040
|
|
204 15G+4 -0.00115 0.00348 0.00270 0.00128 0.00057
|
|
205 15G-4 0.00100 -0.00201 0.00468 0.00091 -0.00128
|
|
206 4 H 1S 0.00018 0.00000 0.00387 -0.00060 -0.00035
|
|
207 2S -0.02315 0.00000 -0.14498 -0.01930 -0.01114
|
|
208 3S 0.37481 0.00000 2.46258 0.56142 0.32414
|
|
209 4S -0.86791 0.00000 -0.89807 1.43366 0.82772
|
|
210 5S 0.22249 0.00000 -0.27500 -0.33103 -0.19112
|
|
211 6PX -0.00455 0.00246 0.02212 0.00684 0.01583
|
|
212 6PY -0.00175 -0.00426 0.01277 0.01583 -0.01144
|
|
213 6PZ 0.01190 0.00000 -0.03264 -0.00650 -0.00375
|
|
214 7PX 0.01469 -0.00670 -0.11439 -0.03785 -0.07595
|
|
215 7PY 0.00873 0.01161 -0.06605 -0.07595 0.04984
|
|
216 7PZ -0.04203 0.00000 0.14062 0.02466 0.01424
|
|
217 8PX -0.02065 0.07686 1.05621 0.34514 0.48735
|
|
218 8PY 0.01104 -0.13312 0.60980 0.48735 -0.21761
|
|
219 8PZ 0.34068 0.00000 -0.65444 -0.07131 -0.04117
|
|
220 9PX 0.49377 -0.84413 -1.36067 -0.05161 0.36321
|
|
221 9PY -0.35023 1.46208 -0.78558 0.36321 -0.47101
|
|
222 9PZ -2.28491 0.00000 1.09187 -0.25717 -0.14848
|
|
223 10D 0 -0.02182 0.00000 0.02464 -0.00346 -0.00199
|
|
224 10D+1 -0.03127 -0.01615 0.00838 -0.02598 -0.00354
|
|
225 10D-1 -0.03080 0.02797 0.00484 -0.00354 -0.02190
|
|
226 10D+2 0.01603 -0.03096 -0.00445 -0.01524 0.02988
|
|
227 10D-2 0.00765 0.01788 -0.00771 0.01228 -0.01524
|
|
228 11D 0 0.11482 0.00000 -0.13863 0.00942 0.00544
|
|
229 11D+1 0.17207 0.08151 -0.03624 0.12803 0.01758
|
|
230 11D-1 0.16278 -0.14118 -0.02092 0.01758 0.10773
|
|
231 11D+2 -0.08239 0.16805 0.03660 0.07648 -0.14168
|
|
232 11D-2 -0.03224 -0.09702 0.06340 -0.05337 0.07648
|
|
233 12D 0 -0.74643 0.00000 0.66594 -0.05747 -0.03318
|
|
234 12D+1 -1.08243 -0.41124 0.27754 -0.48534 0.00168
|
|
235 12D-1 -0.94733 0.71228 0.16024 0.00168 -0.48728
|
|
236 12D+2 0.53377 -1.05720 -0.14987 -0.29376 0.70957
|
|
237 12D-2 0.17017 0.61038 -0.25957 0.37037 -0.29376
|
|
238 13F 0 -0.00457 0.00000 -0.00043 -0.00036 -0.00021
|
|
239 13F+1 0.00626 -0.00186 -0.01349 -0.00704 -0.00492
|
|
240 13F-1 0.00559 0.00323 -0.00779 -0.00492 -0.00136
|
|
241 13F+2 0.00491 0.00769 0.00175 -0.00290 0.00131
|
|
242 13F-2 0.00868 -0.00444 0.00304 -0.00204 -0.00290
|
|
243 13F+3 -0.00405 0.00744 0.00000 -0.00568 0.00983
|
|
244 13F-3 -0.00192 0.00000 0.01120 0.00250 0.00144
|
|
245 14F 0 0.04504 0.00000 -0.00016 -0.00221 -0.00127
|
|
246 14F+1 -0.06602 0.01176 0.09514 0.03683 0.02550
|
|
247 14F-1 -0.04739 -0.02037 0.05493 0.02550 0.00738
|
|
248 14F+2 -0.03609 -0.05783 -0.00641 0.01709 0.00043
|
|
249 14F-2 -0.07902 0.03339 -0.01110 0.02017 0.01709
|
|
250 14F+3 0.03393 -0.06956 0.00000 0.02644 -0.04580
|
|
251 14F-3 0.01616 0.00000 -0.08240 0.00234 0.00135
|
|
252 15G 0 0.00482 0.00000 -0.00430 -0.00064 -0.00037
|
|
253 15G+1 0.00211 0.00066 0.00003 0.00032 0.00005
|
|
254 15G-1 0.00180 -0.00114 0.00002 0.00005 0.00027
|
|
255 15G+2 -0.00242 0.00002 0.00290 0.00046 -0.00023
|
|
256 15G-2 -0.00454 -0.00001 0.00503 0.00030 0.00046
|
|
257 15G+3 0.00164 -0.00325 0.00000 -0.00033 0.00058
|
|
258 15G-3 -0.00365 0.00000 -0.00059 0.00070 0.00040
|
|
259 15G+4 0.00115 -0.00348 0.00270 -0.00128 0.00057
|
|
260 15G-4 0.00100 -0.00201 -0.00468 0.00091 0.00128
|
|
81 82 83 84 85
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 2.26029 2.30135 2.30135 2.32413 2.41082
|
|
1 1 Si 1S -0.02274 0.00000 0.00000 -0.05445 0.00000
|
|
2 2S 0.03178 0.00000 0.00000 0.00453 0.00000
|
|
3 3S -0.16486 0.00000 0.00000 -0.61541 0.00000
|
|
4 4S -0.31982 0.00000 0.00000 -1.85586 0.00000
|
|
5 5S 1.67362 0.00000 0.00000 1.23421 0.00000
|
|
6 6S -0.06633 0.00000 0.00000 18.89164 0.00000
|
|
7 7S 3.03808 0.00000 0.00000 3.91911 0.00000
|
|
8 8PX 0.00000 -0.16695 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 -0.16695 0.00000 -0.03319
|
|
10 8PZ -0.12032 0.00000 0.00000 0.03042 0.00000
|
|
11 9PX 0.00000 0.09055 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.09055 0.00000 0.00485
|
|
13 9PZ 0.15447 0.00000 0.00000 -0.08013 0.00000
|
|
14 10PX 0.00000 -0.27059 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 -0.27059 0.00000 -0.20359
|
|
16 10PZ 0.10410 0.00000 0.00000 0.04334 0.00000
|
|
17 11PX 0.00000 1.50126 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 1.50126 0.00000 1.51194
|
|
19 11PZ 0.58166 0.00000 0.00000 -2.13759 0.00000
|
|
20 12PX 0.00000 4.38616 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 4.38616 0.00000 1.38098
|
|
22 12PZ 1.79140 0.00000 0.00000 -5.43288 0.00000
|
|
23 13PX 0.00000 -0.62058 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 -0.62058 0.00000 -0.35729
|
|
25 13PZ -0.65920 0.00000 0.00000 -0.06291 0.00000
|
|
26 14D 0 -1.03311 0.00000 0.00000 -1.42402 0.00000
|
|
27 14D+1 0.00000 -0.60200 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 -0.60200 0.00000 -0.18468
|
|
29 14D+2 0.00000 0.00000 -1.56597 0.00000 1.20280
|
|
30 14D-2 0.00000 -1.56597 0.00000 0.00000 0.00000
|
|
31 15D 0 -0.32882 0.00000 0.00000 -1.08923 0.00000
|
|
32 15D+1 0.00000 -2.20934 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 -2.20934 0.00000 -1.11454
|
|
34 15D+2 0.00000 0.00000 -2.75833 0.00000 0.14826
|
|
35 15D-2 0.00000 -2.75833 0.00000 0.00000 0.00000
|
|
36 16D 0 -0.47751 0.00000 0.00000 0.23395 0.00000
|
|
37 16D+1 0.00000 0.89555 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.89555 0.00000 0.28947
|
|
39 16D+2 0.00000 0.00000 0.51166 0.00000 0.03641
|
|
40 16D-2 0.00000 0.51166 0.00000 0.00000 0.00000
|
|
41 17D 0 -0.01799 0.00000 0.00000 0.10056 0.00000
|
|
42 17D+1 0.00000 -0.00565 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.00565 0.00000 0.01660
|
|
44 17D+2 0.00000 0.00000 -0.04711 0.00000 0.02744
|
|
45 17D-2 0.00000 -0.04711 0.00000 0.00000 0.00000
|
|
46 18F 0 -0.05204 0.00000 0.00000 0.74836 0.00000
|
|
47 18F+1 0.00000 -0.00114 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.00114 0.00000 0.11765
|
|
49 18F+2 0.00000 0.00000 0.98927 0.00000 -0.78110
|
|
50 18F-2 0.00000 0.98927 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -0.50983 0.00000 0.00000 -1.01312 0.00000
|
|
53 19F 0 -1.49780 0.00000 0.00000 0.21450 0.00000
|
|
54 19F+1 0.00000 -1.10529 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 -1.10529 0.00000 -0.17553
|
|
56 19F+2 0.00000 0.00000 0.46404 0.00000 -0.35109
|
|
57 19F-2 0.00000 0.46404 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.37609 0.00000 0.00000 1.01491 0.00000
|
|
60 20F 0 0.25112 0.00000 0.00000 0.24508 0.00000
|
|
61 20F+1 0.00000 0.14801 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.14801 0.00000 -0.00639
|
|
63 20F+2 0.00000 0.00000 -0.02407 0.00000 0.08714
|
|
64 20F-2 0.00000 -0.02407 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 -0.16283 0.00000 0.00000 -0.59591 0.00000
|
|
67 21G 0 0.53206 0.00000 0.00000 -0.47305 0.00000
|
|
68 21G+1 0.00000 0.47993 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.47993 0.00000 0.24182
|
|
70 21G+2 0.00000 0.00000 0.15369 0.00000 0.79984
|
|
71 21G-2 0.00000 0.15369 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 -0.62287 0.00000 0.00000 0.13368 0.00000
|
|
74 21G+4 0.00000 0.00000 0.98806 0.00000 -0.81080
|
|
75 21G-4 0.00000 -0.98806 0.00000 0.00000 0.00000
|
|
76 22G 0 0.04023 0.00000 0.00000 0.01475 0.00000
|
|
77 22G+1 0.00000 0.13999 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.13999 0.00000 0.04045
|
|
79 22G+2 0.00000 0.00000 0.01279 0.00000 -0.11005
|
|
80 22G-2 0.00000 0.01279 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 -0.09445 0.00000 0.00000 0.02811 0.00000
|
|
83 22G+4 0.00000 0.00000 0.05907 0.00000 0.21408
|
|
84 22G-4 0.00000 -0.05907 0.00000 0.00000 0.00000
|
|
85 23H 0 0.06315 0.00000 0.00000 0.12250 0.00000
|
|
86 23H+1 0.00000 -0.02906 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.02906 0.00000 -0.01021
|
|
88 23H+2 0.00000 0.00000 -0.17266 0.00000 0.03147
|
|
89 23H-2 0.00000 -0.17266 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.19307 0.00000 0.00000 -0.10723 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.21438 0.00000 -0.10884
|
|
93 23H-4 0.00000 0.21438 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 -0.19262 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.19262 0.00000 -0.07600
|
|
96 2 H 1S -0.00310 0.00000 -0.01011 -0.01551 -0.00179
|
|
97 2S -0.00052 0.00000 0.26447 0.01077 -0.04752
|
|
98 3S 1.00289 0.00000 -3.43584 0.96310 0.51321
|
|
99 4S -1.35156 0.00000 -3.07292 -9.54092 -1.45713
|
|
100 5S -0.84911 0.00000 0.76787 -0.53048 0.50236
|
|
101 6PX 0.00000 -0.03250 0.00000 0.00000 0.00000
|
|
102 6PY -0.02440 0.00000 0.03544 -0.00249 0.00690
|
|
103 6PZ -0.00717 0.00000 -0.03622 0.02177 -0.01873
|
|
104 7PX 0.00000 0.15300 0.00000 0.00000 0.00000
|
|
105 7PY 0.12209 0.00000 -0.22163 0.00059 -0.04122
|
|
106 7PZ 0.03591 0.00000 0.18243 -0.10033 0.09041
|
|
107 8PX 0.00000 -0.87433 0.00000 0.00000 0.00000
|
|
108 8PY -0.97823 0.00000 2.01179 -0.54898 0.15533
|
|
109 8PZ -0.06869 0.00000 -1.25684 0.69110 -0.49463
|
|
110 9PX 0.00000 0.75890 0.00000 0.00000 0.00000
|
|
111 9PY 0.73216 0.00000 -0.02644 5.01711 0.96077
|
|
112 9PZ -1.51028 0.00000 0.38285 -1.15449 -0.04204
|
|
113 10D 0 -0.01978 0.00000 -0.02312 0.02611 0.02168
|
|
114 10D+1 0.00000 -0.00678 0.00000 0.00000 0.00000
|
|
115 10D-1 0.03436 0.00000 -0.00804 0.00900 0.00264
|
|
116 10D+2 0.00927 0.00000 -0.03050 0.02685 -0.01916
|
|
117 10D-2 0.00000 -0.00662 0.00000 0.00000 0.00000
|
|
118 11D 0 0.09327 0.00000 0.12880 -0.14946 -0.11402
|
|
119 11D+1 0.00000 0.03131 0.00000 0.00000 0.00000
|
|
120 11D-1 -0.18647 0.00000 0.06716 -0.06866 -0.01721
|
|
121 11D+2 -0.05857 0.00000 0.18190 -0.17684 0.08674
|
|
122 11D-2 0.00000 0.03150 0.00000 0.00000 0.00000
|
|
123 12D 0 -0.60064 0.00000 -0.21399 0.90965 0.67973
|
|
124 12D+1 0.00000 -0.15233 0.00000 0.00000 0.00000
|
|
125 12D-1 1.04965 0.00000 0.11361 0.40116 0.23661
|
|
126 12D+2 0.09462 0.00000 0.01255 1.22366 -0.14254
|
|
127 12D-2 0.00000 -0.06555 0.00000 0.00000 0.00000
|
|
128 13F 0 -0.00205 0.00000 0.00986 -0.00764 -0.00057
|
|
129 13F+1 0.00000 0.00080 0.00000 0.00000 0.00000
|
|
130 13F-1 0.00405 0.00000 0.00056 0.00719 0.00648
|
|
131 13F+2 -0.00753 0.00000 0.01502 -0.01457 -0.00277
|
|
132 13F-2 0.00000 0.00223 0.00000 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00504 0.00000 0.00000 0.00000
|
|
134 13F-3 0.00378 0.00000 -0.00545 0.01554 0.00475
|
|
135 14F 0 0.01997 0.00000 -0.02757 0.05375 0.01990
|
|
136 14F+1 0.00000 0.00015 0.00000 0.00000 0.00000
|
|
137 14F-1 0.00407 0.00000 -0.03436 -0.06728 -0.05876
|
|
138 14F+2 0.05986 0.00000 -0.04302 0.09636 0.03049
|
|
139 14F-2 0.00000 -0.02187 0.00000 0.00000 0.00000
|
|
140 14F+3 0.00000 -0.02399 0.00000 0.00000 0.00000
|
|
141 14F-3 -0.01158 0.00000 -0.03600 -0.12687 -0.05143
|
|
142 15G 0 0.00217 0.00000 -0.00132 -0.00107 -0.00204
|
|
143 15G+1 0.00000 -0.00044 0.00000 0.00000 0.00000
|
|
144 15G-1 -0.00099 0.00000 -0.00039 -0.00461 -0.00267
|
|
145 15G+2 0.00299 0.00000 -0.00206 -0.00207 -0.00296
|
|
146 15G-2 0.00000 -0.00267 0.00000 0.00000 0.00000
|
|
147 15G+3 0.00000 -0.00338 0.00000 0.00000 0.00000
|
|
148 15G-3 -0.00365 0.00000 -0.00117 -0.00512 -0.00014
|
|
149 15G+4 -0.00094 0.00000 -0.00364 -0.00637 -0.00165
|
|
150 15G-4 0.00000 -0.00153 0.00000 0.00000 0.00000
|
|
151 3 H 1S -0.00310 -0.00876 0.00506 -0.01551 0.00090
|
|
152 2S -0.00052 0.22904 -0.13224 0.01077 0.02376
|
|
153 3S 1.00289 -2.97552 1.71792 0.96310 -0.25660
|
|
154 4S -1.35156 -2.66122 1.53646 -9.54092 0.72857
|
|
155 5S -0.84911 0.66500 -0.38394 -0.53048 -0.25118
|
|
156 6PX -0.02113 0.01845 -0.02942 -0.00215 0.01105
|
|
157 6PY 0.01220 -0.02942 -0.01551 0.00124 0.02603
|
|
158 6PZ -0.00717 -0.03137 0.01811 0.02177 0.00936
|
|
159 7PX 0.10573 -0.12797 0.16222 0.00051 -0.04818
|
|
160 7PY -0.06104 0.16222 0.05934 -0.00029 -0.12468
|
|
161 7PZ 0.03591 0.15799 -0.09122 -0.10033 -0.04521
|
|
162 8PX -0.84717 1.29026 -1.24973 -0.47543 0.33492
|
|
163 8PY 0.48911 -1.24973 -0.15280 0.27449 0.73542
|
|
164 8PZ -0.06869 -1.08846 0.62842 0.69110 0.24731
|
|
165 9PX 0.63407 0.16990 0.34006 4.34494 -1.24696
|
|
166 9PY -0.36608 0.34006 0.56257 -2.50855 -1.19904
|
|
167 9PZ -1.51028 0.33156 -0.19143 -1.15449 0.02102
|
|
168 10D 0 -0.01978 -0.02002 0.01156 0.02611 -0.01084
|
|
169 10D+1 0.02976 -0.00772 0.00054 0.00779 0.01196
|
|
170 10D-1 -0.01718 0.00054 -0.00710 -0.00450 0.02336
|
|
171 10D+2 -0.00463 0.01034 -0.01259 -0.01342 0.02750
|
|
172 10D-2 0.00802 -0.02453 0.01034 0.02325 0.02694
|
|
173 11D 0 0.09327 0.11155 -0.06440 -0.14946 0.05701
|
|
174 11D+1 -0.16149 0.05819 -0.01552 -0.05946 -0.05675
|
|
175 11D-1 0.09324 -0.01552 0.04027 0.03433 -0.11550
|
|
176 11D+2 0.02929 -0.06512 0.06910 0.08842 -0.14840
|
|
177 11D-2 -0.05073 0.14430 -0.06512 -0.15315 -0.13576
|
|
178 12D 0 -0.60064 -0.18532 0.10700 0.90965 -0.33987
|
|
179 12D+1 0.90903 0.04712 -0.11515 0.34742 0.20068
|
|
180 12D-1 -0.52483 -0.11515 -0.08585 -0.20058 0.58421
|
|
181 12D+2 -0.04731 -0.03381 -0.04602 -0.61183 0.86839
|
|
182 12D-2 0.08195 -0.00698 -0.03381 1.05972 0.58366
|
|
183 13F 0 -0.00205 0.00854 -0.00493 -0.00764 0.00029
|
|
184 13F+1 0.00351 0.00062 0.00010 0.00623 -0.00193
|
|
185 13F-1 -0.00203 0.00010 0.00074 -0.00359 0.00313
|
|
186 13F+2 0.00376 -0.00554 0.00543 0.00729 -0.00356
|
|
187 13F-2 -0.00652 0.01182 -0.00554 -0.01262 -0.00046
|
|
188 13F+3 0.00000 -0.00252 -0.00437 0.00000 0.00752
|
|
189 13F-3 0.00378 -0.00472 0.00273 0.01554 -0.00237
|
|
190 14F 0 0.01997 -0.02388 0.01379 0.05375 -0.00995
|
|
191 14F+1 0.00353 -0.02574 0.01495 -0.05826 0.02428
|
|
192 14F-1 -0.00204 0.01495 -0.00848 0.03364 -0.01671
|
|
193 14F+2 -0.02993 0.00916 -0.02716 -0.04818 0.02928
|
|
194 14F-2 0.05184 -0.03773 0.00916 0.08345 -0.00070
|
|
195 14F+3 0.00000 0.01200 0.02078 0.00000 -0.06993
|
|
196 14F-3 -0.01158 -0.03118 0.01800 -0.12687 0.02572
|
|
197 15G 0 0.00217 -0.00115 0.00066 -0.00107 0.00102
|
|
198 15G+1 -0.00085 -0.00041 -0.00002 -0.00399 0.00168
|
|
199 15G-1 0.00049 -0.00002 -0.00043 0.00230 0.00024
|
|
200 15G+2 -0.00149 -0.00026 -0.00252 0.00103 -0.00309
|
|
201 15G-2 0.00259 -0.00222 -0.00026 -0.00179 -0.00007
|
|
202 15G+3 0.00000 0.00169 0.00293 0.00000 -0.00267
|
|
203 15G-3 -0.00365 -0.00102 0.00059 -0.00512 0.00007
|
|
204 15G+4 0.00047 0.00224 0.00024 0.00318 0.00596
|
|
205 15G-4 0.00081 0.00234 -0.00224 0.00551 -0.00439
|
|
206 4 H 1S -0.00310 0.00876 0.00506 -0.01551 0.00090
|
|
207 2S -0.00052 -0.22904 -0.13224 0.01077 0.02376
|
|
208 3S 1.00289 2.97552 1.71792 0.96310 -0.25660
|
|
209 4S -1.35156 2.66122 1.53646 -9.54092 0.72857
|
|
210 5S -0.84911 -0.66500 -0.38394 -0.53048 -0.25118
|
|
211 6PX 0.02113 0.01845 0.02942 0.00215 -0.01105
|
|
212 6PY 0.01220 0.02942 -0.01551 0.00124 0.02603
|
|
213 6PZ -0.00717 0.03137 0.01811 0.02177 0.00936
|
|
214 7PX -0.10573 -0.12797 -0.16222 -0.00051 0.04818
|
|
215 7PY -0.06104 -0.16222 0.05934 -0.00029 -0.12468
|
|
216 7PZ 0.03591 -0.15799 -0.09122 -0.10033 -0.04521
|
|
217 8PX 0.84717 1.29026 1.24973 0.47543 -0.33492
|
|
218 8PY 0.48911 1.24973 -0.15280 0.27449 0.73542
|
|
219 8PZ -0.06869 1.08846 0.62842 0.69110 0.24731
|
|
220 9PX -0.63407 0.16990 -0.34006 -4.34494 1.24696
|
|
221 9PY -0.36608 -0.34006 0.56257 -2.50855 -1.19904
|
|
222 9PZ -1.51028 -0.33156 -0.19143 -1.15449 0.02102
|
|
223 10D 0 -0.01978 0.02002 0.01156 0.02611 -0.01084
|
|
224 10D+1 -0.02976 -0.00772 -0.00054 -0.00779 -0.01196
|
|
225 10D-1 -0.01718 -0.00054 -0.00710 -0.00450 0.02336
|
|
226 10D+2 -0.00463 -0.01034 -0.01259 -0.01342 0.02750
|
|
227 10D-2 -0.00802 -0.02453 -0.01034 -0.02325 -0.02694
|
|
228 11D 0 0.09327 -0.11155 -0.06440 -0.14946 0.05701
|
|
229 11D+1 0.16149 0.05819 0.01552 0.05946 0.05675
|
|
230 11D-1 0.09324 0.01552 0.04027 0.03433 -0.11550
|
|
231 11D+2 0.02929 0.06512 0.06910 0.08842 -0.14840
|
|
232 11D-2 0.05073 0.14430 0.06512 0.15315 0.13576
|
|
233 12D 0 -0.60064 0.18532 0.10700 0.90965 -0.33987
|
|
234 12D+1 -0.90903 0.04712 0.11515 -0.34742 -0.20068
|
|
235 12D-1 -0.52483 0.11515 -0.08585 -0.20058 0.58421
|
|
236 12D+2 -0.04731 0.03381 -0.04602 -0.61183 0.86839
|
|
237 12D-2 -0.08195 -0.00698 0.03381 -1.05972 -0.58366
|
|
238 13F 0 -0.00205 -0.00854 -0.00493 -0.00764 0.00029
|
|
239 13F+1 -0.00351 0.00062 -0.00010 -0.00623 0.00193
|
|
240 13F-1 -0.00203 -0.00010 0.00074 -0.00359 0.00313
|
|
241 13F+2 0.00376 0.00554 0.00543 0.00729 -0.00356
|
|
242 13F-2 0.00652 0.01182 0.00554 0.01262 0.00046
|
|
243 13F+3 0.00000 -0.00252 0.00437 0.00000 -0.00752
|
|
244 13F-3 0.00378 0.00472 0.00273 0.01554 -0.00237
|
|
245 14F 0 0.01997 0.02388 0.01379 0.05375 -0.00995
|
|
246 14F+1 -0.00353 -0.02574 -0.01495 0.05826 -0.02428
|
|
247 14F-1 -0.00204 -0.01495 -0.00848 0.03364 -0.01671
|
|
248 14F+2 -0.02993 -0.00916 -0.02716 -0.04818 0.02928
|
|
249 14F-2 -0.05184 -0.03773 -0.00916 -0.08345 0.00070
|
|
250 14F+3 0.00000 0.01200 -0.02078 0.00000 0.06993
|
|
251 14F-3 -0.01158 0.03118 0.01800 -0.12687 0.02572
|
|
252 15G 0 0.00217 0.00115 0.00066 -0.00107 0.00102
|
|
253 15G+1 0.00085 -0.00041 0.00002 0.00399 -0.00168
|
|
254 15G-1 0.00049 0.00002 -0.00043 0.00230 0.00024
|
|
255 15G+2 -0.00149 0.00026 -0.00252 0.00103 -0.00309
|
|
256 15G-2 -0.00259 -0.00222 0.00026 0.00179 0.00007
|
|
257 15G+3 0.00000 0.00169 -0.00293 0.00000 0.00267
|
|
258 15G-3 -0.00365 0.00102 0.00059 -0.00512 0.00007
|
|
259 15G+4 0.00047 -0.00224 0.00024 0.00318 0.00596
|
|
260 15G-4 -0.00081 0.00234 0.00224 -0.00551 0.00439
|
|
86 87 88 89 90
|
|
(E)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 2.41082 2.46055 2.46055 2.52396 2.73286
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.03510 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.10751 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.00431 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -1.79238 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 2.43928 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 15.75835 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 -1.64114 0.00000
|
|
8 8PX 0.03319 0.05561 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.05561 0.00000 -0.06883
|
|
10 8PZ 0.00000 0.00000 0.00000 0.02484 0.00000
|
|
11 9PX -0.00485 0.17014 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.17014 0.00000 0.04739
|
|
13 9PZ 0.00000 0.00000 0.00000 0.06594 0.00000
|
|
14 10PX 0.20359 1.27530 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 1.27530 0.00000 -0.15547
|
|
16 10PZ 0.00000 0.00000 0.00000 0.40897 0.00000
|
|
17 11PX -1.51194 -8.09207 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 -8.09207 0.00000 2.48106
|
|
19 11PZ 0.00000 0.00000 0.00000 -2.44525 0.00000
|
|
20 12PX -1.38098 -18.03485 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 -18.03485 0.00000 -1.98235
|
|
22 12PZ 0.00000 0.00000 0.00000 -2.01742 0.00000
|
|
23 13PX 0.35729 -0.41511 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 -0.41511 0.00000 -0.51191
|
|
25 13PZ 0.00000 0.00000 0.00000 0.21203 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.53360 0.00000
|
|
27 14D+1 0.18468 3.46239 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 3.46239 0.00000 0.67705
|
|
29 14D+2 0.00000 0.00000 5.62717 0.00000 1.04583
|
|
30 14D-2 -1.20280 5.62717 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 -2.89249 0.00000
|
|
32 15D+1 1.11454 3.71429 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 3.71429 0.00000 -0.48489
|
|
34 15D+2 0.00000 0.00000 6.38472 0.00000 -2.08277
|
|
35 15D-2 -0.14826 6.38472 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.06387 0.00000
|
|
37 16D+1 -0.28947 -0.23240 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 -0.23240 0.00000 -0.37982
|
|
39 16D+2 0.00000 0.00000 -0.50287 0.00000 -0.18994
|
|
40 16D-2 -0.03641 -0.50287 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 -0.02436 0.00000
|
|
42 17D+1 -0.01660 -0.06397 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.06397 0.00000 -0.04338
|
|
44 17D+2 0.00000 0.00000 -0.09040 0.00000 -0.08221
|
|
45 17D-2 -0.02744 -0.09040 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 -0.06351 0.00000
|
|
47 18F+1 -0.11765 0.75250 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.75250 0.00000 0.26460
|
|
49 18F+2 0.00000 0.00000 -1.61398 0.00000 -0.77987
|
|
50 18F-2 0.78110 -1.61398 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.23405 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.54303 0.00000
|
|
54 19F+1 0.17553 -0.06037 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 -0.06037 0.00000 0.03199
|
|
56 19F+2 0.00000 0.00000 -0.65460 0.00000 1.64738
|
|
57 19F-2 0.35109 -0.65460 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -2.01944 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.04002 0.00000
|
|
61 20F+1 0.00639 0.20719 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.20719 0.00000 0.06838
|
|
63 20F+2 0.00000 0.00000 -0.26046 0.00000 -0.27025
|
|
64 20F-2 -0.08714 -0.26046 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.04789 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.32268 0.00000
|
|
68 21G+1 -0.24182 -0.07357 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 -0.07357 0.00000 -0.05732
|
|
70 21G+2 0.00000 0.00000 -0.00180 0.00000 -0.14205
|
|
71 21G-2 -0.79984 -0.00180 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 -0.23887 0.00000
|
|
74 21G+4 0.00000 0.00000 0.18412 0.00000 -0.54961
|
|
75 21G-4 -0.81080 -0.18412 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00188 0.00000
|
|
77 22G+1 -0.04045 -0.19438 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 -0.19438 0.00000 -0.03535
|
|
79 22G+2 0.00000 0.00000 -0.07252 0.00000 0.02058
|
|
80 22G-2 0.11005 -0.07252 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.13670 0.00000
|
|
83 22G+4 0.00000 0.00000 -0.19567 0.00000 0.02316
|
|
84 22G-4 0.21408 0.19567 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 -0.04563 0.00000
|
|
86 23H+1 0.01021 0.00980 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00980 0.00000 0.02358
|
|
88 23H+2 0.00000 0.00000 0.05394 0.00000 -0.01254
|
|
89 23H-2 -0.03147 0.05394 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.08636 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.03505 0.00000 0.05079
|
|
93 23H-4 -0.10884 0.03505 0.00000 0.00000 0.00000
|
|
94 23H+5 -0.07600 0.09502 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.09502 0.00000 0.05129
|
|
96 2 H 1S 0.00000 0.00000 0.03561 -0.01422 -0.01056
|
|
97 2S 0.00000 0.00000 -0.40383 -0.18049 -0.63160
|
|
98 3S 0.00000 0.00000 0.49380 -0.21736 0.52485
|
|
99 4S 0.00000 0.00000 24.32142 -6.64728 -0.77651
|
|
100 5S 0.00000 0.00000 0.12391 0.85918 1.17336
|
|
101 6PX -0.03240 -0.00321 0.00000 0.00000 0.00000
|
|
102 6PY 0.00000 0.00000 -0.02292 0.03384 0.05793
|
|
103 6PZ 0.00000 0.00000 0.00310 -0.02820 -0.00260
|
|
104 7PX 0.15250 0.02346 0.00000 0.00000 0.00000
|
|
105 7PY 0.00000 0.00000 0.18017 -0.17460 -0.27346
|
|
106 7PZ 0.00000 0.00000 -0.03751 0.14190 0.01125
|
|
107 8PX -0.92878 -0.16575 0.00000 0.00000 0.00000
|
|
108 8PY 0.00000 0.00000 -0.59897 0.93819 1.57543
|
|
109 8PZ 0.00000 0.00000 0.06567 -0.80122 -0.04734
|
|
110 9PX 1.91897 -0.66537 0.00000 0.00000 0.00000
|
|
111 9PY 0.00000 0.00000 -10.56373 3.16419 0.52348
|
|
112 9PZ 0.00000 0.00000 3.20911 -1.18234 -0.19633
|
|
113 10D 0 0.00000 0.00000 -0.01553 0.00746 0.01518
|
|
114 10D+1 -0.03026 -0.00466 0.00000 0.00000 0.00000
|
|
115 10D-1 0.00000 0.00000 -0.01743 0.02248 0.00983
|
|
116 10D+2 0.00000 0.00000 -0.03514 0.02454 0.03052
|
|
117 10D-2 -0.04305 0.00118 0.00000 0.00000 0.00000
|
|
118 11D 0 0.00000 0.00000 0.10392 -0.04385 -0.08431
|
|
119 11D+1 0.14826 0.02592 0.00000 0.00000 0.00000
|
|
120 11D-1 0.00000 0.00000 0.12375 -0.12719 -0.05443
|
|
121 11D+2 0.00000 0.00000 0.23288 -0.13849 -0.16157
|
|
122 11D-2 0.22678 -0.00909 0.00000 0.00000 0.00000
|
|
123 12D 0 0.00000 0.00000 -1.22479 0.33234 0.54132
|
|
124 12D+1 -0.70007 -0.21343 0.00000 0.00000 0.00000
|
|
125 12D-1 0.00000 0.00000 -1.52255 1.09995 0.33589
|
|
126 12D+2 0.00000 0.00000 -2.63348 1.07090 0.88189
|
|
127 12D-2 -1.20537 0.40337 0.00000 0.00000 0.00000
|
|
128 13F 0 0.00000 0.00000 0.01156 -0.00016 0.00368
|
|
129 13F+1 -0.00201 0.00159 0.00000 0.00000 0.00000
|
|
130 13F-1 0.00000 0.00000 -0.00963 0.00126 0.00185
|
|
131 13F+2 0.00000 0.00000 0.01570 -0.00337 -0.00344
|
|
132 13F-2 0.00382 -0.00383 0.00000 0.00000 0.00000
|
|
133 13F+3 0.00868 -0.00497 0.00000 0.00000 0.00000
|
|
134 13F-3 0.00000 0.00000 -0.02072 -0.00045 -0.00964
|
|
135 14F 0 0.00000 0.00000 -0.12457 0.02555 -0.01607
|
|
136 14F+1 0.00269 -0.00625 0.00000 0.00000 0.00000
|
|
137 14F-1 0.00000 0.00000 0.09959 -0.00778 -0.01520
|
|
138 14F+2 0.00000 0.00000 -0.17073 0.05437 0.02758
|
|
139 14F-2 -0.02888 0.03607 0.00000 0.00000 0.00000
|
|
140 14F+3 -0.08074 0.05216 0.00000 0.00000 0.00000
|
|
141 14F-3 0.00000 0.00000 0.22044 -0.02376 0.05488
|
|
142 15G 0 0.00000 0.00000 0.00012 -0.00022 0.00049
|
|
143 15G+1 -0.00121 0.00027 0.00000 0.00000 0.00000
|
|
144 15G-1 0.00000 0.00000 0.00806 -0.00346 -0.00114
|
|
145 15G+2 0.00000 0.00000 0.00133 -0.00083 0.00098
|
|
146 15G-2 0.00313 0.00098 0.00000 0.00000 0.00000
|
|
147 15G+3 -0.00309 0.00081 0.00000 0.00000 0.00000
|
|
148 15G-3 0.00000 0.00000 0.00907 -0.00410 -0.00169
|
|
149 15G+4 0.00000 0.00000 0.00918 -0.00355 0.00016
|
|
150 15G-4 0.00849 0.00002 0.00000 0.00000 0.00000
|
|
151 3 H 1S 0.00155 0.03084 -0.01780 -0.01422 0.00528
|
|
152 2S 0.04115 -0.34973 0.20192 -0.18049 0.31580
|
|
153 3S -0.44445 0.42764 -0.24690 -0.21736 -0.26242
|
|
154 4S 1.26191 21.06297 -12.16071 -6.64728 0.38826
|
|
155 5S -0.43506 0.10731 -0.06195 0.85918 -0.58668
|
|
156 6PX -0.01327 -0.01799 0.00853 0.02931 -0.01341
|
|
157 6PY -0.01105 0.00853 -0.00814 -0.01692 0.03469
|
|
158 6PZ 0.01622 0.00269 -0.00155 -0.02820 0.00130
|
|
159 7PX 0.06904 0.14099 -0.06785 -0.15121 0.06085
|
|
160 7PY 0.04818 -0.06785 0.06264 0.08730 -0.16806
|
|
161 7PZ -0.07830 -0.03248 0.01875 0.14190 -0.00563
|
|
162 8PX -0.34869 -0.49066 0.18759 0.81249 -0.32419
|
|
163 8PY -0.33492 0.18759 -0.27406 -0.46909 1.01392
|
|
164 8PZ 0.42836 0.05687 -0.03284 -0.80122 0.02367
|
|
165 9PX -0.24083 -8.08914 4.28612 2.74026 -0.09442
|
|
166 9PY 1.24696 4.28612 -3.13996 -1.58209 0.35994
|
|
167 9PZ 0.03641 2.77917 -1.60456 -1.18234 0.09816
|
|
168 10D 0 -0.01878 -0.01345 0.00777 0.00746 -0.00759
|
|
169 10D+1 -0.00954 -0.01423 0.00553 0.01947 -0.00367
|
|
170 10D-1 -0.01196 0.00553 -0.00785 -0.01124 0.00347
|
|
171 10D+2 -0.02694 0.01573 -0.00790 -0.01227 -0.00441
|
|
172 10D-2 0.00361 -0.02606 0.01573 0.02125 -0.02017
|
|
173 11D 0 0.09874 0.08999 -0.05196 -0.04385 0.04216
|
|
174 11D+1 0.04998 0.09929 -0.04236 -0.11015 0.01926
|
|
175 11D-1 0.05675 -0.04236 0.05037 0.06359 -0.02107
|
|
176 11D+2 0.13576 -0.10478 0.05140 0.06925 0.02907
|
|
177 11D-2 -0.00836 0.17238 -0.10478 -0.11994 0.11007
|
|
178 12D 0 -0.58867 -1.06070 0.61239 0.33234 -0.27066
|
|
179 12D+1 -0.35248 -1.19527 0.56687 0.95259 -0.06325
|
|
180 12D-1 -0.20068 0.56687 -0.54071 -0.54998 0.22634
|
|
181 12D+2 -0.58366 1.31499 -0.35584 -0.53545 -0.38615
|
|
182 12D-2 -0.19444 -1.87426 1.31499 0.92743 -0.73210
|
|
183 13F 0 0.00050 0.01001 -0.00578 -0.00016 -0.00184
|
|
184 13F+1 -0.00536 -0.00682 0.00486 0.00109 -0.00052
|
|
185 13F-1 0.00193 0.00486 -0.00121 -0.00063 0.00094
|
|
186 13F+2 0.00046 -0.00846 0.00105 0.00169 0.00150
|
|
187 13F-2 0.00303 0.01081 -0.00846 -0.00292 0.00285
|
|
188 13F+3 -0.00434 0.00249 0.00430 0.00000 -0.00071
|
|
189 13F-3 -0.00411 -0.01794 0.01036 -0.00045 0.00482
|
|
190 14F 0 -0.01723 -0.10788 0.06228 0.02555 0.00804
|
|
191 14F+1 0.04474 0.07313 -0.04583 -0.00674 0.00235
|
|
192 14F-1 -0.02428 -0.04583 0.02021 0.00389 -0.01112
|
|
193 14F+2 0.00070 0.08955 -0.01563 -0.02718 -0.01501
|
|
194 14F-2 -0.03009 -0.11903 0.08955 0.04708 -0.02459
|
|
195 14F+3 0.04037 -0.02608 -0.04517 0.00000 0.03052
|
|
196 14F-3 0.04454 0.19091 -0.11022 -0.02376 -0.02744
|
|
197 15G 0 0.00177 0.00010 -0.00006 -0.00022 -0.00025
|
|
198 15G+1 0.00170 0.00611 -0.00337 -0.00299 0.00046
|
|
199 15G-1 -0.00168 -0.00337 0.00222 0.00173 -0.00035
|
|
200 15G+2 0.00007 -0.00015 0.00107 0.00042 0.00136
|
|
201 15G-2 0.00300 0.00124 -0.00015 -0.00072 0.00022
|
|
202 15G+3 0.00154 -0.00040 -0.00070 0.00000 -0.00021
|
|
203 15G-3 0.00013 0.00785 -0.00453 -0.00410 0.00084
|
|
204 15G+4 -0.00439 -0.00398 0.00228 0.00178 -0.00229
|
|
205 15G-4 0.00088 -0.00688 0.00398 0.00308 0.00142
|
|
206 4 H 1S -0.00155 -0.03084 -0.01780 -0.01422 0.00528
|
|
207 2S -0.04115 0.34973 0.20192 -0.18049 0.31580
|
|
208 3S 0.44445 -0.42764 -0.24690 -0.21736 -0.26242
|
|
209 4S -1.26191 -21.06297 -12.16071 -6.64728 0.38826
|
|
210 5S 0.43506 -0.10731 -0.06195 0.85918 -0.58668
|
|
211 6PX -0.01327 -0.01799 -0.00853 -0.02931 0.01341
|
|
212 6PY 0.01105 -0.00853 -0.00814 -0.01692 0.03469
|
|
213 6PZ -0.01622 -0.00269 -0.00155 -0.02820 0.00130
|
|
214 7PX 0.06904 0.14099 0.06785 0.15121 -0.06085
|
|
215 7PY -0.04818 0.06785 0.06264 0.08730 -0.16806
|
|
216 7PZ 0.07830 0.03248 0.01875 0.14190 -0.00563
|
|
217 8PX -0.34869 -0.49066 -0.18759 -0.81249 0.32419
|
|
218 8PY 0.33492 -0.18759 -0.27406 -0.46909 1.01392
|
|
219 8PZ -0.42836 -0.05687 -0.03284 -0.80122 0.02367
|
|
220 9PX -0.24083 -8.08914 -4.28612 -2.74026 0.09442
|
|
221 9PY -1.24696 -4.28612 -3.13996 -1.58209 0.35994
|
|
222 9PZ -0.03641 -2.77917 -1.60456 -1.18234 0.09816
|
|
223 10D 0 0.01878 0.01345 0.00777 0.00746 -0.00759
|
|
224 10D+1 -0.00954 -0.01423 -0.00553 -0.01947 0.00367
|
|
225 10D-1 0.01196 -0.00553 -0.00785 -0.01124 0.00347
|
|
226 10D+2 0.02694 -0.01573 -0.00790 -0.01227 -0.00441
|
|
227 10D-2 0.00361 -0.02606 -0.01573 -0.02125 0.02017
|
|
228 11D 0 -0.09874 -0.08999 -0.05196 -0.04385 0.04216
|
|
229 11D+1 0.04998 0.09929 0.04236 0.11015 -0.01926
|
|
230 11D-1 -0.05675 0.04236 0.05037 0.06359 -0.02107
|
|
231 11D+2 -0.13576 0.10478 0.05140 0.06925 0.02907
|
|
232 11D-2 -0.00836 0.17238 0.10478 0.11994 -0.11007
|
|
233 12D 0 0.58867 1.06070 0.61239 0.33234 -0.27066
|
|
234 12D+1 -0.35248 -1.19527 -0.56687 -0.95259 0.06325
|
|
235 12D-1 0.20068 -0.56687 -0.54071 -0.54998 0.22634
|
|
236 12D+2 0.58366 -1.31499 -0.35584 -0.53545 -0.38615
|
|
237 12D-2 -0.19444 -1.87426 -1.31499 -0.92743 0.73210
|
|
238 13F 0 -0.00050 -0.01001 -0.00578 -0.00016 -0.00184
|
|
239 13F+1 -0.00536 -0.00682 -0.00486 -0.00109 0.00052
|
|
240 13F-1 -0.00193 -0.00486 -0.00121 -0.00063 0.00094
|
|
241 13F+2 -0.00046 0.00846 0.00105 0.00169 0.00150
|
|
242 13F-2 0.00303 0.01081 0.00846 0.00292 -0.00285
|
|
243 13F+3 -0.00434 0.00249 -0.00430 0.00000 0.00071
|
|
244 13F-3 0.00411 0.01794 0.01036 -0.00045 0.00482
|
|
245 14F 0 0.01723 0.10788 0.06228 0.02555 0.00804
|
|
246 14F+1 0.04474 0.07313 0.04583 0.00674 -0.00235
|
|
247 14F-1 0.02428 0.04583 0.02021 0.00389 -0.01112
|
|
248 14F+2 -0.00070 -0.08955 -0.01563 -0.02718 -0.01501
|
|
249 14F-2 -0.03009 -0.11903 -0.08955 -0.04708 0.02459
|
|
250 14F+3 0.04037 -0.02608 0.04517 0.00000 -0.03052
|
|
251 14F-3 -0.04454 -0.19091 -0.11022 -0.02376 -0.02744
|
|
252 15G 0 -0.00177 -0.00010 -0.00006 -0.00022 -0.00025
|
|
253 15G+1 0.00170 0.00611 0.00337 0.00299 -0.00046
|
|
254 15G-1 0.00168 0.00337 0.00222 0.00173 -0.00035
|
|
255 15G+2 -0.00007 0.00015 0.00107 0.00042 0.00136
|
|
256 15G-2 0.00300 0.00124 0.00015 0.00072 -0.00022
|
|
257 15G+3 0.00154 -0.00040 0.00070 0.00000 0.00021
|
|
258 15G-3 -0.00013 -0.00785 -0.00453 -0.00410 0.00084
|
|
259 15G+4 0.00439 0.00398 0.00228 0.00178 -0.00229
|
|
260 15G-4 0.00088 -0.00688 -0.00398 -0.00308 -0.00142
|
|
91 92 93 94 95
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.73286 2.91828 2.91828 2.94357 2.94357
|
|
1 1 Si 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX -0.06883 0.00000 0.00968 0.05360 0.00000
|
|
9 8PY 0.00000 0.00968 0.00000 0.00000 0.05360
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.04739 0.00000 -0.01752 -0.09332 0.00000
|
|
12 9PY 0.00000 -0.01752 0.00000 0.00000 -0.09332
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX -0.15547 0.00000 -0.02935 -0.18203 0.00000
|
|
15 10PY 0.00000 -0.02935 0.00000 0.00000 -0.18203
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 2.48106 0.00000 0.05795 1.07252 0.00000
|
|
18 11PY 0.00000 0.05795 0.00000 0.00000 1.07252
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX -1.98235 0.00000 0.02376 2.38848 0.00000
|
|
21 12PY 0.00000 0.02376 0.00000 0.00000 2.38848
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX -0.51191 0.00000 -0.00444 0.18208 0.00000
|
|
24 13PY 0.00000 -0.00444 0.00000 0.00000 0.18208
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.67705 0.00000 0.61083 -0.47416 0.00000
|
|
28 14D-1 0.00000 0.61083 0.00000 0.00000 -0.47416
|
|
29 14D+2 0.00000 -0.47635 0.00000 0.00000 0.09216
|
|
30 14D-2 1.04583 0.00000 -0.47635 0.09216 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 -0.48489 0.00000 3.63205 0.70932 0.00000
|
|
33 15D-1 0.00000 3.63205 0.00000 0.00000 0.70932
|
|
34 15D+2 0.00000 -2.54423 0.00000 0.00000 4.43017
|
|
35 15D-2 -2.08277 0.00000 -2.54423 4.43017 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 -0.37982 0.00000 -1.12077 -0.34126 0.00000
|
|
38 16D-1 0.00000 -1.12077 0.00000 0.00000 -0.34126
|
|
39 16D+2 0.00000 0.67370 0.00000 0.00000 -1.40522
|
|
40 16D-2 -0.18994 0.00000 0.67370 -1.40522 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 -0.04338 0.00000 0.02741 0.01203 0.00000
|
|
43 17D-1 0.00000 0.02741 0.00000 0.00000 0.01203
|
|
44 17D+2 0.00000 -0.02395 0.00000 0.00000 0.04928
|
|
45 17D-2 -0.08221 0.00000 -0.02395 0.04928 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.26460 0.00000 -0.35831 -0.14399 0.00000
|
|
48 18F-1 0.00000 -0.35831 0.00000 0.00000 -0.14399
|
|
49 18F+2 0.00000 -0.28353 0.00000 0.00000 -0.26529
|
|
50 18F-2 -0.77987 0.00000 -0.28353 -0.26529 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.03199 0.00000 -2.00979 -0.16890 0.00000
|
|
55 19F-1 0.00000 -2.00979 0.00000 0.00000 -0.16890
|
|
56 19F+2 0.00000 -1.15532 0.00000 0.00000 -2.22780
|
|
57 19F-2 1.64738 0.00000 -1.15532 -2.22780 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.06838 0.00000 0.23657 0.02070 0.00000
|
|
62 20F-1 0.00000 0.23657 0.00000 0.00000 0.02070
|
|
63 20F+2 0.00000 0.10386 0.00000 0.00000 0.20828
|
|
64 20F-2 -0.27025 0.00000 0.10386 0.20828 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 -0.05732 0.00000 -0.36100 -0.28623 0.00000
|
|
69 21G-1 0.00000 -0.36100 0.00000 0.00000 -0.28623
|
|
70 21G+2 0.00000 1.42865 0.00000 0.00000 0.01082
|
|
71 21G-2 -0.14205 0.00000 1.42865 0.01082 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 -0.10253 0.00000 0.00000 0.72895
|
|
75 21G-4 0.54961 0.00000 0.10253 -0.72895 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 -0.03535 0.00000 0.00107 -0.11699 0.00000
|
|
78 22G-1 0.00000 0.00107 0.00000 0.00000 -0.11699
|
|
79 22G+2 0.00000 -0.04393 0.00000 0.00000 -0.07040
|
|
80 22G-2 0.02058 0.00000 -0.04393 -0.07040 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 -0.04727 0.00000 0.00000 -0.18772
|
|
84 22G-4 -0.02316 0.00000 0.04727 0.18772 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.02358 0.00000 -0.00137 -0.10559 0.00000
|
|
87 23H-1 0.00000 -0.00137 0.00000 0.00000 -0.10559
|
|
88 23H+2 0.00000 -0.01834 0.00000 0.00000 0.20047
|
|
89 23H-2 -0.01254 0.00000 -0.01834 0.20047 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.15498 0.00000 0.00000 0.22275
|
|
93 23H-4 -0.05079 0.00000 -0.15498 -0.22275 0.00000
|
|
94 23H+5 -0.05129 0.00000 -0.13982 0.30291 0.00000
|
|
95 23H-5 0.00000 0.13982 0.00000 0.00000 -0.30291
|
|
96 2 H 1S 0.00000 0.00100 0.00000 0.00000 0.01745
|
|
97 2S 0.00000 -0.04048 0.00000 0.00000 -0.82936
|
|
98 3S 0.00000 0.16616 0.00000 0.00000 4.32251
|
|
99 4S 0.00000 -0.36045 0.00000 0.00000 -4.27281
|
|
100 5S 0.00000 0.02246 0.00000 0.00000 0.23216
|
|
101 6PX 0.02695 0.00000 0.00952 -0.02987 0.00000
|
|
102 6PY 0.00000 -0.01539 0.00000 0.00000 -0.01393
|
|
103 6PZ 0.00000 -0.04580 0.00000 0.00000 -0.01071
|
|
104 7PX -0.13293 0.00000 -0.05283 0.14755 0.00000
|
|
105 7PY 0.00000 0.07972 0.00000 0.00000 0.13750
|
|
106 7PZ 0.00000 0.22663 0.00000 0.00000 0.02742
|
|
107 8PX 0.82674 0.00000 0.35302 -0.98949 0.00000
|
|
108 8PY 0.00000 -0.52475 0.00000 0.00000 -1.64437
|
|
109 8PZ 0.00000 -1.47003 0.00000 0.00000 0.05638
|
|
110 9PX 0.30543 0.00000 0.91326 -2.01104 0.00000
|
|
111 9PY 0.00000 -0.47746 0.00000 0.00000 1.81607
|
|
112 9PZ 0.00000 -2.21019 0.00000 0.00000 -0.88323
|
|
113 10D 0 0.00000 -0.01383 0.00000 0.00000 0.01630
|
|
114 10D+1 0.00135 0.00000 0.00581 -0.00398 0.00000
|
|
115 10D-1 0.00000 0.03316 0.00000 0.00000 0.03904
|
|
116 10D+2 0.00000 -0.01065 0.00000 0.00000 0.04308
|
|
117 10D-2 -0.01606 0.00000 -0.00522 0.03064 0.00000
|
|
118 11D 0 0.00000 0.09096 0.00000 0.00000 -0.10233
|
|
119 11D+1 -0.00994 0.00000 -0.04073 0.03378 0.00000
|
|
120 11D-1 0.00000 -0.20327 0.00000 0.00000 -0.23358
|
|
121 11D+2 0.00000 0.06505 0.00000 0.00000 -0.26948
|
|
122 11D-2 0.09261 0.00000 0.04295 -0.18403 0.00000
|
|
123 12D 0 0.00000 -1.00862 0.00000 0.00000 0.06438
|
|
124 12D+1 0.18983 0.00000 0.46805 -0.50199 0.00000
|
|
125 12D-1 0.00000 1.87043 0.00000 0.00000 0.65330
|
|
126 12D+2 0.00000 -0.64135 0.00000 0.00000 0.52250
|
|
127 12D-2 -0.80883 0.00000 -0.77068 1.77463 0.00000
|
|
128 13F 0 0.00000 -0.01034 0.00000 0.00000 -0.02403
|
|
129 13F+1 0.00064 0.00000 -0.00283 -0.00332 0.00000
|
|
130 13F-1 0.00000 -0.01451 0.00000 0.00000 -0.00670
|
|
131 13F+2 0.00000 -0.00392 0.00000 0.00000 0.01148
|
|
132 13F-2 0.00315 0.00000 0.00842 -0.01109 0.00000
|
|
133 13F+3 0.00082 0.00000 0.00743 -0.00717 0.00000
|
|
134 13F-3 0.00000 -0.00029 0.00000 0.00000 0.02462
|
|
135 14F 0 0.00000 0.08437 0.00000 0.00000 0.10863
|
|
136 14F+1 -0.00976 0.00000 0.01100 0.02202 0.00000
|
|
137 14F-1 0.00000 0.14862 0.00000 0.00000 0.06369
|
|
138 14F+2 0.00000 0.06360 0.00000 0.00000 -0.12421
|
|
139 14F-2 -0.02921 0.00000 -0.08552 0.11092 0.00000
|
|
140 14F+3 -0.03524 0.00000 -0.09855 0.09863 0.00000
|
|
141 14F-3 0.00000 0.02509 0.00000 0.00000 -0.08823
|
|
142 15G 0 0.00000 0.00413 0.00000 0.00000 -0.00160
|
|
143 15G+1 -0.00008 0.00000 -0.00186 0.00144 0.00000
|
|
144 15G-1 0.00000 -0.00083 0.00000 0.00000 -0.00194
|
|
145 15G+2 0.00000 0.00680 0.00000 0.00000 -0.00296
|
|
146 15G-2 0.00148 0.00000 0.00158 0.00227 0.00000
|
|
147 15G+3 0.00025 0.00000 -0.00630 0.00673 0.00000
|
|
148 15G-3 0.00000 -0.00325 0.00000 0.00000 0.00095
|
|
149 15G+4 0.00000 0.00189 0.00000 0.00000 -0.00033
|
|
150 15G-4 0.00310 0.00000 0.00733 -0.00501 0.00000
|
|
151 3 H 1S -0.00914 -0.00050 0.00087 0.01511 -0.00872
|
|
152 2S -0.54698 0.02024 -0.03506 -0.71825 0.41468
|
|
153 3S 0.45453 -0.08308 0.14390 3.74340 -2.16126
|
|
154 4S -0.67248 0.18023 -0.31216 -3.70037 2.13641
|
|
155 5S 1.01616 -0.01123 0.01945 0.20105 -0.11608
|
|
156 6PX 0.05018 0.01079 -0.00917 -0.01791 -0.00690
|
|
157 6PY -0.01341 0.00329 0.01079 -0.00690 -0.02588
|
|
158 6PZ -0.00225 0.02290 -0.03967 -0.00927 0.00535
|
|
159 7PX -0.23833 -0.05739 0.04658 0.14001 0.00435
|
|
160 7PY 0.06085 -0.01969 -0.05739 0.00435 0.14504
|
|
161 7PZ 0.00974 -0.11332 0.19627 0.02374 -0.01371
|
|
162 8PX 1.38826 0.38008 -0.30531 -1.48065 0.28357
|
|
163 8PY -0.32419 0.13358 0.38008 0.28357 -1.15321
|
|
164 8PZ -0.04100 0.73501 -1.27308 0.04883 -0.02819
|
|
165 9PX 0.46897 0.60220 -0.12978 0.85929 -1.65718
|
|
166 9PY -0.09442 0.56558 0.60220 -1.65718 -1.05426
|
|
167 9PZ -0.17003 1.10510 -1.91408 -0.76490 0.44162
|
|
168 10D 0 0.01314 0.00691 -0.01198 0.01411 -0.00815
|
|
169 10D+1 0.00771 -0.01184 0.02632 0.02829 -0.01863
|
|
170 10D-1 -0.00367 0.01265 -0.01184 -0.01863 0.00678
|
|
171 10D+2 -0.02017 -0.00658 0.00235 -0.00539 0.03375
|
|
172 10D-2 0.01887 0.00235 -0.00929 0.03997 -0.00539
|
|
173 11D 0 -0.07302 -0.04548 0.07877 -0.08862 0.05117
|
|
174 11D+1 -0.04331 0.07038 -0.16263 -0.16674 0.11577
|
|
175 11D-1 0.01926 -0.08136 0.07038 0.11577 -0.03306
|
|
176 11D+2 0.11007 0.04848 -0.00957 0.03700 -0.20539
|
|
177 11D-2 -0.09803 -0.00957 0.05952 -0.24811 0.03700
|
|
178 12D 0 0.46880 0.50431 -0.87349 0.05575 -0.03219
|
|
179 12D+1 0.29938 -0.60725 1.51983 0.36448 -0.50025
|
|
180 12D-1 -0.06325 0.81865 -0.60725 -0.50025 -0.21316
|
|
181 12D+2 -0.73210 -0.73834 -0.05600 0.54219 1.46160
|
|
182 12D-2 0.45921 -0.05600 -0.67368 0.83553 0.54219
|
|
183 13F 0 0.00318 0.00517 -0.00896 -0.02081 0.01201
|
|
184 13F+1 0.00155 0.00506 -0.01159 -0.00585 0.00146
|
|
185 13F-1 -0.00052 -0.00575 0.00506 0.00146 -0.00417
|
|
186 13F+2 0.00285 0.00533 0.00535 -0.00977 -0.00545
|
|
187 13F-2 -0.00179 0.00535 -0.00084 0.00584 -0.00977
|
|
188 13F+3 -0.00041 -0.00643 -0.00372 0.00359 0.00621
|
|
189 13F-3 -0.00835 0.00014 -0.00025 0.02133 -0.01231
|
|
190 14F 0 -0.01392 -0.04218 0.07306 0.09407 -0.05431
|
|
191 14F+1 -0.01384 -0.05959 0.11422 0.05327 -0.01804
|
|
192 14F-1 0.00235 0.04540 -0.05959 -0.01804 0.03244
|
|
193 14F+2 -0.02459 -0.04824 -0.06457 0.10182 0.05214
|
|
194 14F-2 0.01338 -0.06457 0.02632 -0.06543 0.10182
|
|
195 14F+3 0.01762 0.08535 0.04928 -0.04931 -0.08541
|
|
196 14F-3 0.04752 -0.01254 0.02173 -0.07641 0.04412
|
|
197 15G 0 0.00043 -0.00206 0.00358 -0.00138 0.00080
|
|
198 15G+1 -0.00087 -0.00045 -0.00109 -0.00110 0.00146
|
|
199 15G-1 0.00046 -0.00160 -0.00045 0.00146 0.00059
|
|
200 15G+2 0.00022 0.00289 -0.00226 0.00226 0.00096
|
|
201 15G-2 0.00110 -0.00226 0.00550 -0.00165 0.00226
|
|
202 15G+3 -0.00012 0.00545 0.00315 -0.00337 -0.00583
|
|
203 15G-3 -0.00146 0.00163 -0.00281 0.00082 -0.00047
|
|
204 15G+4 -0.00142 -0.00502 -0.00399 0.00231 0.00367
|
|
205 15G-4 0.00065 0.00399 0.00041 -0.00100 -0.00231
|
|
206 4 H 1S 0.00914 -0.00050 -0.00087 -0.01511 -0.00872
|
|
207 2S 0.54698 0.02024 0.03506 0.71825 0.41468
|
|
208 3S -0.45453 -0.08308 -0.14390 -3.74340 -2.16126
|
|
209 4S 0.67248 0.18023 0.31216 3.70037 2.13641
|
|
210 5S -1.01616 -0.01123 -0.01945 -0.20105 -0.11608
|
|
211 6PX 0.05018 -0.01079 -0.00917 -0.01791 0.00690
|
|
212 6PY 0.01341 0.00329 -0.01079 0.00690 -0.02588
|
|
213 6PZ 0.00225 0.02290 0.03967 0.00927 0.00535
|
|
214 7PX -0.23833 0.05739 0.04658 0.14001 -0.00435
|
|
215 7PY -0.06085 -0.01969 0.05739 -0.00435 0.14504
|
|
216 7PZ -0.00974 -0.11332 -0.19627 -0.02374 -0.01371
|
|
217 8PX 1.38826 -0.38008 -0.30531 -1.48065 -0.28357
|
|
218 8PY 0.32419 0.13358 -0.38008 -0.28357 -1.15321
|
|
219 8PZ 0.04100 0.73501 1.27308 -0.04883 -0.02819
|
|
220 9PX 0.46897 -0.60220 -0.12978 0.85929 1.65718
|
|
221 9PY 0.09442 0.56558 -0.60220 1.65718 -1.05426
|
|
222 9PZ 0.17003 1.10510 1.91408 0.76490 0.44162
|
|
223 10D 0 -0.01314 0.00691 0.01198 -0.01411 -0.00815
|
|
224 10D+1 0.00771 0.01184 0.02632 0.02829 0.01863
|
|
225 10D-1 0.00367 0.01265 0.01184 0.01863 0.00678
|
|
226 10D+2 0.02017 -0.00658 -0.00235 0.00539 0.03375
|
|
227 10D-2 0.01887 -0.00235 -0.00929 0.03997 0.00539
|
|
228 11D 0 0.07302 -0.04548 -0.07877 0.08862 0.05117
|
|
229 11D+1 -0.04331 -0.07038 -0.16263 -0.16674 -0.11577
|
|
230 11D-1 -0.01926 -0.08136 -0.07038 -0.11577 -0.03306
|
|
231 11D+2 -0.11007 0.04848 0.00957 -0.03700 -0.20539
|
|
232 11D-2 -0.09803 0.00957 0.05952 -0.24811 -0.03700
|
|
233 12D 0 -0.46880 0.50431 0.87349 -0.05575 -0.03219
|
|
234 12D+1 0.29938 0.60725 1.51983 0.36448 0.50025
|
|
235 12D-1 0.06325 0.81865 0.60725 0.50025 -0.21316
|
|
236 12D+2 0.73210 -0.73834 0.05600 -0.54219 1.46160
|
|
237 12D-2 0.45921 0.05600 -0.67368 0.83553 -0.54219
|
|
238 13F 0 -0.00318 0.00517 0.00896 0.02081 0.01201
|
|
239 13F+1 0.00155 -0.00506 -0.01159 -0.00585 -0.00146
|
|
240 13F-1 0.00052 -0.00575 -0.00506 -0.00146 -0.00417
|
|
241 13F+2 -0.00285 0.00533 -0.00535 0.00977 -0.00545
|
|
242 13F-2 -0.00179 -0.00535 -0.00084 0.00584 0.00977
|
|
243 13F+3 -0.00041 0.00643 -0.00372 0.00359 -0.00621
|
|
244 13F-3 0.00835 0.00014 0.00025 -0.02133 -0.01231
|
|
245 14F 0 0.01392 -0.04218 -0.07306 -0.09407 -0.05431
|
|
246 14F+1 -0.01384 0.05959 0.11422 0.05327 0.01804
|
|
247 14F-1 -0.00235 0.04540 0.05959 0.01804 0.03244
|
|
248 14F+2 0.02459 -0.04824 0.06457 -0.10182 0.05214
|
|
249 14F-2 0.01338 0.06457 0.02632 -0.06543 -0.10182
|
|
250 14F+3 0.01762 -0.08535 0.04928 -0.04931 0.08541
|
|
251 14F-3 -0.04752 -0.01254 -0.02173 0.07641 0.04412
|
|
252 15G 0 -0.00043 -0.00206 -0.00358 0.00138 0.00080
|
|
253 15G+1 -0.00087 0.00045 -0.00109 -0.00110 -0.00146
|
|
254 15G-1 -0.00046 -0.00160 0.00045 -0.00146 0.00059
|
|
255 15G+2 -0.00022 0.00289 0.00226 -0.00226 0.00096
|
|
256 15G-2 0.00110 0.00226 0.00550 -0.00165 -0.00226
|
|
257 15G+3 -0.00012 -0.00545 0.00315 -0.00337 0.00583
|
|
258 15G-3 0.00146 0.00163 0.00281 -0.00082 -0.00047
|
|
259 15G+4 0.00142 -0.00502 0.00399 -0.00231 0.00367
|
|
260 15G-4 0.00065 -0.00399 0.00041 -0.00100 0.00231
|
|
96 97 98 99 100
|
|
(A1)--V (E)--V (E)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 2.95521 3.16852 3.16852 3.21601 3.24285
|
|
1 1 Si 1S 0.02655 0.00000 0.00000 0.00000 0.01647
|
|
2 2S -0.02024 0.00000 0.00000 0.00000 -0.03068
|
|
3 3S 0.24627 0.00000 0.00000 0.00000 0.11645
|
|
4 4S 0.73357 0.00000 0.00000 0.00000 -0.07497
|
|
5 5S -7.98710 0.00000 0.00000 0.00000 -0.21700
|
|
6 6S 20.04006 0.00000 0.00000 0.00000 5.84679
|
|
7 7S -0.21452 0.00000 0.00000 0.00000 0.84217
|
|
8 8PX 0.00000 -0.06264 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 -0.06264 0.00000 0.00000
|
|
10 8PZ 0.01126 0.00000 0.00000 0.00000 0.04371
|
|
11 9PX 0.00000 0.17626 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.17626 0.00000 0.00000
|
|
13 9PZ -0.05118 0.00000 0.00000 0.00000 -0.20444
|
|
14 10PX 0.00000 0.49689 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.49689 0.00000 0.00000
|
|
16 10PZ -0.12988 0.00000 0.00000 0.00000 -0.54660
|
|
17 11PX 0.00000 0.17104 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.17104 0.00000 0.00000
|
|
19 11PZ 0.42525 0.00000 0.00000 0.00000 0.06589
|
|
20 12PX 0.00000 -3.15152 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 -3.15152 0.00000 0.00000
|
|
22 12PZ -2.49326 0.00000 0.00000 0.00000 -1.19843
|
|
23 13PX 0.00000 -0.00705 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 -0.00705 0.00000 0.00000
|
|
25 13PZ 0.21314 0.00000 0.00000 0.00000 0.03477
|
|
26 14D 0 -1.89606 0.00000 0.00000 0.00000 -0.48819
|
|
27 14D+1 0.00000 0.75109 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.75109 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 1.30978 0.00000 0.00000
|
|
30 14D-2 0.00000 1.30978 0.00000 0.00000 0.00000
|
|
31 15D 0 -5.30471 0.00000 0.00000 0.00000 -0.78743
|
|
32 15D+1 0.00000 0.58122 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.58122 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.78947 0.00000 0.00000
|
|
35 15D-2 0.00000 0.78947 0.00000 0.00000 0.00000
|
|
36 16D 0 1.77594 0.00000 0.00000 0.00000 0.07305
|
|
37 16D+1 0.00000 -0.29949 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 -0.29949 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 -0.43980 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.43980 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00035 0.00000 0.00000 0.00000 -0.01061
|
|
42 17D+1 0.00000 -0.04327 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.04327 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 -0.07468 0.00000 0.00000
|
|
45 17D-2 0.00000 -0.07468 0.00000 0.00000 0.00000
|
|
46 18F 0 0.70691 0.00000 0.00000 0.00000 0.10043
|
|
47 18F+1 0.00000 0.29974 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.29974 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 -0.71886 0.00000 0.00000
|
|
50 18F-2 0.00000 -0.71886 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 1.80187 0.00000
|
|
52 18F-3 -1.93104 0.00000 0.00000 0.00000 0.06105
|
|
53 19F 0 0.52176 0.00000 0.00000 0.00000 0.00191
|
|
54 19F+1 0.00000 -0.11664 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 -0.11664 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.18913 0.00000 0.00000
|
|
57 19F-2 0.00000 0.18913 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 2.53489 0.00000
|
|
59 19F-3 -3.23056 0.00000 0.00000 0.00000 -0.68496
|
|
60 20F 0 0.04871 0.00000 0.00000 0.00000 -0.13232
|
|
61 20F+1 0.00000 0.16281 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.16281 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 -0.38164 0.00000 0.00000
|
|
64 20F-2 0.00000 -0.38164 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.51486 0.00000
|
|
66 20F-3 0.18544 0.00000 0.00000 0.00000 0.61750
|
|
67 21G 0 0.97926 0.00000 0.00000 0.00000 0.16933
|
|
68 21G+1 0.00000 -0.26783 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 -0.26783 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.03505 0.00000 0.00000
|
|
71 21G-2 0.00000 0.03505 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 -1.99811 0.00000
|
|
73 21G-3 0.61573 0.00000 0.00000 0.00000 -0.47554
|
|
74 21G+4 0.00000 0.00000 -0.39763 0.00000 0.00000
|
|
75 21G-4 0.00000 0.39763 0.00000 0.00000 0.00000
|
|
76 22G 0 0.01023 0.00000 0.00000 0.00000 0.01426
|
|
77 22G+1 0.00000 0.07567 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.07567 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.03164 0.00000 0.00000
|
|
80 22G-2 0.00000 0.03164 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.17563 0.00000
|
|
82 22G-3 0.16343 0.00000 0.00000 0.00000 0.26948
|
|
83 22G+4 0.00000 0.00000 0.06275 0.00000 0.00000
|
|
84 22G-4 0.00000 -0.06275 0.00000 0.00000 0.00000
|
|
85 23H 0 -0.15565 0.00000 0.00000 0.00000 -0.36798
|
|
86 23H+1 0.00000 0.02800 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.02800 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 -0.25319 0.00000 0.00000
|
|
89 23H-2 0.00000 -0.25319 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.03249 0.00000
|
|
91 23H-3 0.08087 0.00000 0.00000 0.00000 -0.05553
|
|
92 23H+4 0.00000 0.00000 -0.24488 0.00000 0.00000
|
|
93 23H-4 0.00000 0.24488 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 -0.15913 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.15913 0.00000 0.00000
|
|
96 2 H 1S -0.02103 0.00000 0.00833 0.00000 0.00265
|
|
97 2S 0.45194 0.00000 0.83047 0.00000 0.83476
|
|
98 3S -3.74816 0.00000 -0.77704 0.00000 -1.04226
|
|
99 4S -4.73635 0.00000 3.74561 0.00000 -1.78554
|
|
100 5S 0.28122 0.00000 -0.47178 0.00000 -0.38324
|
|
101 6PX 0.00000 0.00329 0.00000 0.03889 0.00000
|
|
102 6PY 0.01093 0.00000 -0.02509 0.00000 -0.02224
|
|
103 6PZ -0.02146 0.00000 0.00639 0.00000 0.00492
|
|
104 7PX 0.00000 -0.02149 0.00000 -0.18955 0.00000
|
|
105 7PY -0.10769 0.00000 0.13984 0.00000 0.11405
|
|
106 7PZ 0.12388 0.00000 -0.03845 0.00000 -0.02496
|
|
107 8PX 0.00000 0.18388 0.00000 1.27930 0.00000
|
|
108 8PY 1.02352 0.00000 -0.33725 0.00000 -0.30952
|
|
109 8PZ -0.92055 0.00000 0.06855 0.00000 -0.05571
|
|
110 9PX 0.00000 -0.22955 0.00000 1.96289 0.00000
|
|
111 9PY 0.93345 0.00000 -0.24403 0.00000 1.42331
|
|
112 9PZ -1.66283 0.00000 -0.01887 0.00000 -0.60464
|
|
113 10D 0 -0.02493 0.00000 0.00754 0.00000 0.00706
|
|
114 10D+1 0.00000 0.00531 0.00000 0.01094 0.00000
|
|
115 10D-1 -0.00326 0.00000 0.01879 0.00000 0.00291
|
|
116 10D+2 -0.02737 0.00000 0.01961 0.00000 0.00219
|
|
117 10D-2 0.00000 0.01302 0.00000 -0.04367 0.00000
|
|
118 11D 0 0.14538 0.00000 -0.02760 0.00000 -0.03200
|
|
119 11D+1 0.00000 -0.02903 0.00000 -0.06144 0.00000
|
|
120 11D-1 0.01176 0.00000 -0.08172 0.00000 -0.00634
|
|
121 11D+2 0.16592 0.00000 -0.07473 0.00000 0.00619
|
|
122 11D-2 0.00000 -0.06849 0.00000 0.25303 0.00000
|
|
123 12D 0 -0.73296 0.00000 0.13249 0.00000 0.15188
|
|
124 12D+1 0.00000 0.15846 0.00000 0.34557 0.00000
|
|
125 12D-1 0.79614 0.00000 0.27756 0.00000 0.31717
|
|
126 12D+2 -0.38602 0.00000 0.25462 0.00000 0.15598
|
|
127 12D-2 0.00000 0.13509 0.00000 -1.48045 0.00000
|
|
128 13F 0 0.00332 0.00000 0.02264 0.00000 0.00657
|
|
129 13F+1 0.00000 0.00207 0.00000 -0.00276 0.00000
|
|
130 13F-1 -0.00464 0.00000 -0.00881 0.00000 -0.01219
|
|
131 13F+2 -0.00561 0.00000 0.01808 0.00000 0.01279
|
|
132 13F-2 0.00000 -0.00676 0.00000 -0.01594 0.00000
|
|
133 13F+3 0.00000 0.00869 0.00000 -0.00372 0.00000
|
|
134 13F-3 -0.01080 0.00000 -0.02833 0.00000 -0.00765
|
|
135 14F 0 0.01217 0.00000 -0.14952 0.00000 -0.04100
|
|
136 14F+1 0.00000 -0.01446 0.00000 0.00947 0.00000
|
|
137 14F-1 0.04334 0.00000 0.05908 0.00000 0.08077
|
|
138 14F+2 0.08279 0.00000 -0.12340 0.00000 -0.07839
|
|
139 14F-2 0.00000 0.03921 0.00000 0.10765 0.00000
|
|
140 14F+3 0.00000 -0.06355 0.00000 0.00950 0.00000
|
|
141 14F-3 0.05423 0.00000 0.19079 0.00000 0.05266
|
|
142 15G 0 0.00331 0.00000 0.00034 0.00000 -0.00088
|
|
143 15G+1 0.00000 -0.00072 0.00000 -0.00033 0.00000
|
|
144 15G-1 -0.00091 0.00000 -0.00246 0.00000 -0.00121
|
|
145 15G+2 0.00394 0.00000 0.00027 0.00000 -0.00176
|
|
146 15G-2 0.00000 -0.00204 0.00000 0.00200 0.00000
|
|
147 15G+3 0.00000 -0.00015 0.00000 -0.00142 0.00000
|
|
148 15G-3 -0.00017 0.00000 -0.00155 0.00000 -0.00008
|
|
149 15G+4 0.00520 0.00000 -0.00134 0.00000 0.00248
|
|
150 15G-4 0.00000 -0.00235 0.00000 0.00318 0.00000
|
|
151 3 H 1S -0.02103 0.00721 -0.00416 0.00000 0.00265
|
|
152 2S 0.45194 0.71921 -0.41524 0.00000 0.83476
|
|
153 3S -3.74816 -0.67293 0.38852 0.00000 -1.04226
|
|
154 4S -4.73635 3.24379 -1.87280 0.00000 -1.78554
|
|
155 5S 0.28122 -0.40857 0.23589 0.00000 -0.38324
|
|
156 6PX 0.00947 -0.01800 0.01229 -0.01944 -0.01926
|
|
157 6PY -0.00547 0.01229 -0.00381 -0.03368 0.01112
|
|
158 6PZ -0.02146 0.00553 -0.00319 0.00000 0.00492
|
|
159 7PX -0.09326 0.09950 -0.06986 0.09477 0.09877
|
|
160 7PY 0.05385 -0.06986 0.01884 0.16415 -0.05703
|
|
161 7PZ 0.12388 -0.03330 0.01923 0.00000 -0.02496
|
|
162 8PX 0.88639 -0.20696 0.22566 -0.63965 -0.26805
|
|
163 8PY -0.51176 0.22566 0.05360 -1.10790 0.15476
|
|
164 8PZ -0.92055 0.05936 -0.03427 0.00000 -0.05571
|
|
165 9PX 0.80839 -0.24041 0.00627 -0.98144 1.23263
|
|
166 9PY -0.46673 0.00627 -0.23317 -1.69991 -0.71166
|
|
167 9PZ -1.66283 -0.01635 0.00944 0.00000 -0.60464
|
|
168 10D 0 -0.02493 0.00653 -0.00377 0.00000 0.00706
|
|
169 10D+1 -0.00282 0.01542 -0.00584 -0.00547 0.00252
|
|
170 10D-1 0.00163 -0.00584 0.00868 -0.00947 -0.00146
|
|
171 10D+2 0.01368 -0.00285 0.01467 0.03782 -0.00110
|
|
172 10D-2 -0.02370 0.01796 -0.00285 0.02183 0.00190
|
|
173 11D 0 0.14538 -0.02390 0.01380 0.00000 -0.03200
|
|
174 11D+1 0.01018 -0.06855 0.02282 0.03072 -0.00549
|
|
175 11D-1 -0.00588 0.02282 -0.04220 0.05321 0.00317
|
|
176 11D+2 -0.08296 0.00270 -0.07005 -0.21913 -0.00309
|
|
177 11D-2 0.14369 -0.07317 0.00270 -0.12652 0.00536
|
|
178 12D 0 -0.73296 0.11474 -0.06625 0.00000 0.15188
|
|
179 12D+1 0.68947 0.24778 -0.05157 -0.17278 0.27467
|
|
180 12D-1 -0.39807 -0.05157 0.18823 -0.29927 -0.15858
|
|
181 12D+2 0.19301 -0.05176 0.16497 1.28211 -0.07799
|
|
182 12D-2 -0.33430 0.22474 -0.05176 0.74023 0.13509
|
|
183 13F 0 0.00332 0.01960 -0.01132 0.00000 0.00657
|
|
184 13F+1 -0.00402 -0.00609 0.00471 0.00138 -0.01055
|
|
185 13F-1 0.00232 0.00471 -0.00065 0.00239 0.00609
|
|
186 13F+2 0.00280 -0.01076 -0.00055 0.01380 -0.00640
|
|
187 13F-2 -0.00485 0.01187 -0.01076 0.00797 0.01108
|
|
188 13F+3 0.00000 -0.00435 -0.00753 -0.00372 0.00000
|
|
189 13F-3 -0.01080 -0.02453 0.01417 0.00000 -0.00765
|
|
190 14F 0 0.01217 -0.12949 0.07476 0.00000 -0.04100
|
|
191 14F+1 0.03753 0.04070 -0.03185 -0.00474 0.06995
|
|
192 14F-1 -0.02167 -0.03185 0.00392 -0.00821 -0.04038
|
|
193 14F+2 -0.04139 0.07041 -0.00145 -0.09323 0.03919
|
|
194 14F-2 0.07170 -0.08275 0.07041 -0.05383 -0.06788
|
|
195 14F+3 0.00000 0.03178 0.05504 0.00950 0.00000
|
|
196 14F-3 0.05423 0.16523 -0.09540 0.00000 0.05266
|
|
197 15G 0 0.00331 0.00030 -0.00017 0.00000 -0.00088
|
|
198 15G+1 -0.00079 -0.00203 0.00075 0.00016 -0.00105
|
|
199 15G-1 0.00045 0.00075 -0.00116 0.00028 0.00061
|
|
200 15G+2 -0.00197 -0.00100 -0.00146 -0.00173 0.00088
|
|
201 15G-2 0.00341 -0.00031 -0.00100 -0.00100 -0.00152
|
|
202 15G+3 0.00000 0.00008 0.00013 -0.00142 0.00000
|
|
203 15G-3 -0.00017 -0.00134 0.00078 0.00000 -0.00008
|
|
204 15G+4 -0.00260 0.00160 0.00143 0.00275 -0.00124
|
|
205 15G-4 -0.00450 0.00041 -0.00160 -0.00159 -0.00215
|
|
206 4 H 1S -0.02103 -0.00721 -0.00416 0.00000 0.00265
|
|
207 2S 0.45194 -0.71921 -0.41524 0.00000 0.83476
|
|
208 3S -3.74816 0.67293 0.38852 0.00000 -1.04226
|
|
209 4S -4.73635 -3.24379 -1.87280 0.00000 -1.78554
|
|
210 5S 0.28122 0.40857 0.23589 0.00000 -0.38324
|
|
211 6PX -0.00947 -0.01800 -0.01229 -0.01944 0.01926
|
|
212 6PY -0.00547 -0.01229 -0.00381 0.03368 0.01112
|
|
213 6PZ -0.02146 -0.00553 -0.00319 0.00000 0.00492
|
|
214 7PX 0.09326 0.09950 0.06986 0.09477 -0.09877
|
|
215 7PY 0.05385 0.06986 0.01884 -0.16415 -0.05703
|
|
216 7PZ 0.12388 0.03330 0.01923 0.00000 -0.02496
|
|
217 8PX -0.88639 -0.20696 -0.22566 -0.63965 0.26805
|
|
218 8PY -0.51176 -0.22566 0.05360 1.10790 0.15476
|
|
219 8PZ -0.92055 -0.05936 -0.03427 0.00000 -0.05571
|
|
220 9PX -0.80839 -0.24041 -0.00627 -0.98144 -1.23263
|
|
221 9PY -0.46673 -0.00627 -0.23317 1.69991 -0.71166
|
|
222 9PZ -1.66283 0.01635 0.00944 0.00000 -0.60464
|
|
223 10D 0 -0.02493 -0.00653 -0.00377 0.00000 0.00706
|
|
224 10D+1 0.00282 0.01542 0.00584 -0.00547 -0.00252
|
|
225 10D-1 0.00163 0.00584 0.00868 0.00947 -0.00146
|
|
226 10D+2 0.01368 0.00285 0.01467 -0.03782 -0.00110
|
|
227 10D-2 0.02370 0.01796 0.00285 0.02183 -0.00190
|
|
228 11D 0 0.14538 0.02390 0.01380 0.00000 -0.03200
|
|
229 11D+1 -0.01018 -0.06855 -0.02282 0.03072 0.00549
|
|
230 11D-1 -0.00588 -0.02282 -0.04220 -0.05321 0.00317
|
|
231 11D+2 -0.08296 -0.00270 -0.07005 0.21913 -0.00309
|
|
232 11D-2 -0.14369 -0.07317 -0.00270 -0.12652 -0.00536
|
|
233 12D 0 -0.73296 -0.11474 -0.06625 0.00000 0.15188
|
|
234 12D+1 -0.68947 0.24778 0.05157 -0.17278 -0.27467
|
|
235 12D-1 -0.39807 0.05157 0.18823 0.29927 -0.15858
|
|
236 12D+2 0.19301 0.05176 0.16497 -1.28211 -0.07799
|
|
237 12D-2 0.33430 0.22474 0.05176 0.74023 -0.13509
|
|
238 13F 0 0.00332 -0.01960 -0.01132 0.00000 0.00657
|
|
239 13F+1 0.00402 -0.00609 -0.00471 0.00138 0.01055
|
|
240 13F-1 0.00232 -0.00471 -0.00065 -0.00239 0.00609
|
|
241 13F+2 0.00280 0.01076 -0.00055 -0.01380 -0.00640
|
|
242 13F-2 0.00485 0.01187 0.01076 0.00797 -0.01108
|
|
243 13F+3 0.00000 -0.00435 0.00753 -0.00372 0.00000
|
|
244 13F-3 -0.01080 0.02453 0.01417 0.00000 -0.00765
|
|
245 14F 0 0.01217 0.12949 0.07476 0.00000 -0.04100
|
|
246 14F+1 -0.03753 0.04070 0.03185 -0.00474 -0.06995
|
|
247 14F-1 -0.02167 0.03185 0.00392 0.00821 -0.04038
|
|
248 14F+2 -0.04139 -0.07041 -0.00145 0.09323 0.03919
|
|
249 14F-2 -0.07170 -0.08275 -0.07041 -0.05383 0.06788
|
|
250 14F+3 0.00000 0.03178 -0.05504 0.00950 0.00000
|
|
251 14F-3 0.05423 -0.16523 -0.09540 0.00000 0.05266
|
|
252 15G 0 0.00331 -0.00030 -0.00017 0.00000 -0.00088
|
|
253 15G+1 0.00079 -0.00203 -0.00075 0.00016 0.00105
|
|
254 15G-1 0.00045 -0.00075 -0.00116 -0.00028 0.00061
|
|
255 15G+2 -0.00197 0.00100 -0.00146 0.00173 0.00088
|
|
256 15G-2 -0.00341 -0.00031 0.00100 -0.00100 0.00152
|
|
257 15G+3 0.00000 0.00008 -0.00013 -0.00142 0.00000
|
|
258 15G-3 -0.00017 0.00134 0.00078 0.00000 -0.00008
|
|
259 15G+4 -0.00260 -0.00160 0.00143 -0.00275 -0.00124
|
|
260 15G-4 0.00450 0.00041 0.00160 -0.00159 0.00215
|
|
101 102 103 104 105
|
|
(E)--V (E)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 3.33166 3.33166 3.35196 3.39117 3.44914
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.01652 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.00062 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.18184 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.38237 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -1.75669 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 4.39570 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 -0.19037 0.00000
|
|
8 8PX 0.00000 0.01651 0.00000 0.00000 0.02220
|
|
9 8PY 0.01651 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.03506 0.00000
|
|
11 9PX 0.00000 -0.01236 0.00000 0.00000 -0.18217
|
|
12 9PY -0.01236 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.13113 0.00000
|
|
14 10PX 0.00000 0.01255 0.00000 0.00000 -0.57764
|
|
15 10PY 0.01255 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.33927 0.00000
|
|
17 11PX 0.00000 -0.30608 0.00000 0.00000 0.54811
|
|
18 11PY -0.30608 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 -0.12369 0.00000
|
|
20 12PX 0.00000 -0.39569 0.00000 0.00000 -1.78242
|
|
21 12PY -0.39569 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 -0.75823 0.00000
|
|
23 13PX 0.00000 -0.09276 0.00000 0.00000 -0.06593
|
|
24 13PY -0.09276 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.02455 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.26659 0.00000
|
|
27 14D+1 0.00000 0.23349 0.00000 0.00000 0.38144
|
|
28 14D-1 0.23349 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.25332 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.25332 0.00000 0.00000 0.68991
|
|
31 15D 0 0.00000 0.00000 0.00000 -0.84631 0.00000
|
|
32 15D+1 0.00000 -0.41022 0.00000 0.00000 -0.29737
|
|
33 15D-1 -0.41022 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 -0.02912 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 -0.02912 0.00000 0.00000 -0.58503
|
|
36 16D 0 0.00000 0.00000 0.00000 0.12781 0.00000
|
|
37 16D+1 0.00000 0.01528 0.00000 0.00000 0.08301
|
|
38 16D-1 0.01528 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.04709 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.04709 0.00000 0.00000 0.07281
|
|
41 17D 0 0.00000 0.00000 0.00000 -0.01371 0.00000
|
|
42 17D+1 0.00000 -0.02520 0.00000 0.00000 0.00515
|
|
43 17D-1 -0.02520 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00150 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00150 0.00000 0.00000 -0.00776
|
|
46 18F 0 0.00000 0.00000 0.00000 0.78094 0.00000
|
|
47 18F+1 0.00000 -0.63534 0.00000 0.00000 0.46486
|
|
48 18F-1 -0.63534 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 -0.53880 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 -0.53880 0.00000 0.00000 -0.54959
|
|
51 18F+3 0.00000 0.00000 0.48595 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00209 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 -1.45982 0.00000
|
|
54 19F+1 0.00000 1.80429 0.00000 0.00000 -0.60601
|
|
55 19F-1 1.80429 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 1.32721 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 1.32721 0.00000 0.00000 1.35008
|
|
58 19F+3 0.00000 0.00000 4.90320 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -1.48585 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 1.42591 0.00000
|
|
61 20F+1 0.00000 -1.28153 0.00000 0.00000 0.54926
|
|
62 20F-1 -1.28153 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 -0.79870 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 -0.79870 0.00000 0.00000 -0.78879
|
|
65 20F+3 0.00000 0.00000 -1.35589 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.74501 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.16529 0.00000
|
|
68 21G+1 0.00000 0.05632 0.00000 0.00000 0.01523
|
|
69 21G-1 0.05632 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 -0.21062 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 -0.21062 0.00000 0.00000 0.06271
|
|
72 21G+3 0.00000 0.00000 -1.91992 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.14958 0.00000
|
|
74 21G+4 -0.09375 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.09375 0.00000 0.00000 0.08731
|
|
76 22G 0 0.00000 0.00000 0.00000 0.04806 0.00000
|
|
77 22G+1 0.00000 -0.03674 0.00000 0.00000 -0.10498
|
|
78 22G-1 -0.03674 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 -0.03253 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 -0.03253 0.00000 0.00000 -0.04624
|
|
81 22G+3 0.00000 0.00000 0.13377 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 -0.04626 0.00000
|
|
83 22G+4 -0.03817 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.03817 0.00000 0.00000 -0.12925
|
|
85 23H 0 0.00000 0.00000 0.00000 -0.04318 0.00000
|
|
86 23H+1 0.00000 -0.15205 0.00000 0.00000 -0.17146
|
|
87 23H-1 -0.15205 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 -0.00637 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 -0.00637 0.00000 0.00000 0.29303
|
|
90 23H+3 0.00000 0.00000 -0.14671 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.27835 0.00000
|
|
92 23H+4 -0.01227 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.01227 0.00000 0.00000 -0.03631
|
|
94 23H+5 0.00000 0.02266 0.00000 0.00000 -0.40231
|
|
95 23H-5 -0.02266 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00018 0.00000 0.00000 -0.00347 0.00000
|
|
97 2S -0.09254 0.00000 0.00000 -0.02863 0.00000
|
|
98 3S 0.02974 0.00000 0.00000 -0.51746 0.00000
|
|
99 4S 0.53378 0.00000 0.00000 -1.19902 0.00000
|
|
100 5S 0.11195 0.00000 0.00000 0.13125 0.00000
|
|
101 6PX 0.00000 0.00132 0.03126 0.00000 0.00446
|
|
102 6PY 0.00300 0.00000 0.00000 0.00431 0.00000
|
|
103 6PZ 0.00494 0.00000 0.00000 -0.00559 0.00000
|
|
104 7PX 0.00000 -0.00925 -0.16351 0.00000 -0.03316
|
|
105 7PY -0.01873 0.00000 0.00000 -0.02753 0.00000
|
|
106 7PZ -0.03832 0.00000 0.00000 0.04298 0.00000
|
|
107 8PX 0.00000 0.19417 1.55788 0.00000 0.31955
|
|
108 8PY 0.23168 0.00000 0.00000 0.14195 0.00000
|
|
109 8PZ 0.56018 0.00000 0.00000 -0.38788 0.00000
|
|
110 9PX 0.00000 -0.07357 1.53873 0.00000 0.01948
|
|
111 9PY -0.23626 0.00000 0.00000 0.34080 0.00000
|
|
112 9PZ -0.02753 0.00000 0.00000 -0.08276 0.00000
|
|
113 10D 0 -0.02136 0.00000 0.00000 0.01208 0.00000
|
|
114 10D+1 0.00000 -0.00459 0.00035 0.00000 -0.00626
|
|
115 10D-1 0.03025 0.00000 0.00000 -0.02076 0.00000
|
|
116 10D+2 -0.01196 0.00000 0.00000 0.00382 0.00000
|
|
117 10D-2 0.00000 0.01158 0.00587 0.00000 0.01602
|
|
118 11D 0 0.10811 0.00000 0.00000 -0.05752 0.00000
|
|
119 11D+1 0.00000 0.02343 -0.00725 0.00000 0.02835
|
|
120 11D-1 -0.14949 0.00000 0.00000 0.10574 0.00000
|
|
121 11D+2 0.06302 0.00000 0.00000 -0.01710 0.00000
|
|
122 11D-2 0.00000 -0.05723 -0.00137 0.00000 -0.08307
|
|
123 12D 0 0.07403 0.00000 0.00000 -0.11343 0.00000
|
|
124 12D+1 0.00000 -0.01481 0.36321 0.00000 0.07994
|
|
125 12D-1 -0.24098 0.00000 0.00000 0.06729 0.00000
|
|
126 12D+2 0.01289 0.00000 0.00000 0.01867 0.00000
|
|
127 12D-2 0.00000 -0.08581 -1.37390 0.00000 -0.11483
|
|
128 13F 0 0.01353 0.00000 0.00000 -0.00371 0.00000
|
|
129 13F+1 0.00000 0.00011 0.00028 0.00000 0.04029
|
|
130 13F-1 0.03197 0.00000 0.00000 -0.01962 0.00000
|
|
131 13F+2 0.01887 0.00000 0.00000 -0.01284 0.00000
|
|
132 13F-2 0.00000 0.00750 0.00064 0.00000 0.02160
|
|
133 13F+3 0.00000 0.01346 0.04120 0.00000 0.00109
|
|
134 13F-3 0.01186 0.00000 0.00000 -0.00423 0.00000
|
|
135 14F 0 -0.11769 0.00000 0.00000 0.03720 0.00000
|
|
136 14F+1 0.00000 -0.00286 -0.01177 0.00000 -0.27893
|
|
137 14F-1 -0.26044 0.00000 0.00000 0.18113 0.00000
|
|
138 14F+2 -0.16876 0.00000 0.00000 0.11863 0.00000
|
|
139 14F-2 0.00000 -0.05938 -0.03713 0.00000 -0.16550
|
|
140 14F+3 0.00000 -0.10513 -0.33342 0.00000 -0.05166
|
|
141 14F-3 -0.10071 0.00000 0.00000 0.02680 0.00000
|
|
142 15G 0 0.00069 0.00000 0.00000 0.00151 0.00000
|
|
143 15G+1 0.00000 -0.00012 0.00036 0.00000 0.00074
|
|
144 15G-1 0.00195 0.00000 0.00000 0.00200 0.00000
|
|
145 15G+2 0.00142 0.00000 0.00000 0.00213 0.00000
|
|
146 15G-2 0.00000 0.00028 -0.00069 0.00000 -0.00084
|
|
147 15G+3 0.00000 0.00022 -0.00112 0.00000 -0.00073
|
|
148 15G-3 -0.00007 0.00000 0.00000 -0.00025 0.00000
|
|
149 15G+4 0.00043 0.00000 0.00000 -0.00156 0.00000
|
|
150 15G-4 0.00000 -0.00106 -0.00138 0.00000 0.00067
|
|
151 3 H 1S -0.00009 0.00016 0.00000 -0.00347 -0.00057
|
|
152 2S 0.04627 -0.08014 0.00000 -0.02863 0.29289
|
|
153 3S -0.01487 0.02576 0.00000 -0.51746 -1.24785
|
|
154 4S -0.26689 0.46227 0.00000 -1.19902 2.28723
|
|
155 5S -0.05597 0.09695 0.00000 0.13125 -0.16979
|
|
156 6PX -0.00073 0.00258 -0.01563 0.00373 -0.00305
|
|
157 6PY 0.00174 -0.00073 -0.02707 -0.00216 0.00434
|
|
158 6PZ -0.00247 0.00427 0.00000 -0.00559 0.00223
|
|
159 7PX 0.00410 -0.01636 0.08176 -0.02384 0.00628
|
|
160 7PY -0.01162 0.00410 0.14161 0.01376 -0.02277
|
|
161 7PZ 0.01916 -0.03319 0.00000 0.04298 -0.00892
|
|
162 8PX -0.01624 0.22230 -0.77894 0.12293 0.34625
|
|
163 8PY 0.20355 -0.01624 -1.34916 -0.07097 -0.01541
|
|
164 8PZ -0.28009 0.48513 0.00000 -0.38788 -0.04636
|
|
165 9PX 0.07045 -0.19559 -0.76937 0.29515 -0.41523
|
|
166 9PY -0.11424 0.07045 -1.33258 -0.17040 0.25098
|
|
167 9PZ 0.01377 -0.02384 0.00000 -0.08276 0.30399
|
|
168 10D 0 0.01068 -0.01850 0.00000 0.01208 -0.01931
|
|
169 10D+1 -0.01509 0.02154 -0.00018 -0.01797 -0.01285
|
|
170 10D-1 0.00412 -0.01509 -0.00031 0.01038 0.00381
|
|
171 10D+2 0.00570 0.01019 -0.00508 -0.00191 0.00858
|
|
172 10D-2 0.01019 -0.00608 -0.00293 0.00331 0.00117
|
|
173 11D 0 -0.05405 0.09363 0.00000 -0.05752 0.10829
|
|
174 11D+1 0.07487 -0.10626 0.00362 0.09157 0.07577
|
|
175 11D-1 -0.01980 0.07487 0.00628 -0.05287 -0.02738
|
|
176 11D+2 -0.02717 -0.05207 0.00119 0.00855 -0.05073
|
|
177 11D-2 -0.05207 0.03296 0.00069 -0.01481 0.00480
|
|
178 12D 0 -0.03701 0.06411 0.00000 -0.11343 -0.13614
|
|
179 12D+1 0.09794 -0.18444 -0.18161 0.05828 -0.16231
|
|
180 12D-1 -0.07135 0.09794 -0.31455 -0.03365 0.13986
|
|
181 12D+2 -0.06114 -0.04274 1.18983 -0.00934 -0.04484
|
|
182 12D-2 -0.04274 -0.01178 0.68695 0.01617 -0.03716
|
|
183 13F 0 -0.00676 0.01172 0.00000 -0.00371 -0.02732
|
|
184 13F+1 -0.01379 0.02401 -0.00014 -0.01700 0.02198
|
|
185 13F-1 0.00808 -0.01379 -0.00024 0.00981 0.01057
|
|
186 13F+2 0.01034 -0.00493 -0.00055 0.00642 0.00782
|
|
187 13F-2 -0.00493 0.01603 -0.00032 -0.01112 0.00805
|
|
188 13F+3 -0.01165 -0.00673 0.04120 0.00000 -0.00055
|
|
189 13F-3 -0.00593 0.01027 0.00000 -0.00423 -0.00836
|
|
190 14F 0 0.05885 -0.10192 0.00000 0.03720 0.18967
|
|
191 14F+1 0.11154 -0.19605 0.00588 0.15687 -0.15690
|
|
192 14F-1 -0.06725 0.11154 0.01019 -0.09057 -0.07045
|
|
193 14F+2 -0.08672 0.04736 0.03216 -0.05932 -0.06428
|
|
194 14F-2 0.04736 -0.14142 0.01857 0.10274 -0.05416
|
|
195 14F+3 0.09104 0.05256 -0.33342 0.00000 0.02583
|
|
196 14F-3 0.05035 -0.08722 0.00000 0.02680 0.04459
|
|
197 15G 0 -0.00034 0.00060 0.00000 0.00151 0.00098
|
|
198 15G+1 -0.00090 0.00143 -0.00018 0.00173 0.00477
|
|
199 15G-1 0.00040 -0.00090 -0.00031 -0.00100 -0.00233
|
|
200 15G+2 0.00056 -0.00049 0.00060 -0.00107 -0.00111
|
|
201 15G-2 -0.00049 0.00113 0.00034 0.00185 0.00108
|
|
202 15G+3 -0.00019 -0.00011 -0.00112 0.00000 0.00037
|
|
203 15G-3 0.00004 -0.00006 0.00000 -0.00025 0.00047
|
|
204 15G+4 0.00090 0.00027 -0.00119 0.00078 0.00099
|
|
205 15G-4 -0.00027 -0.00058 0.00069 0.00135 0.00239
|
|
206 4 H 1S -0.00009 -0.00016 0.00000 -0.00347 0.00057
|
|
207 2S 0.04627 0.08014 0.00000 -0.02863 -0.29289
|
|
208 3S -0.01487 -0.02576 0.00000 -0.51746 1.24785
|
|
209 4S -0.26689 -0.46227 0.00000 -1.19902 -2.28723
|
|
210 5S -0.05597 -0.09695 0.00000 0.13125 0.16979
|
|
211 6PX 0.00073 0.00258 -0.01563 -0.00373 -0.00305
|
|
212 6PY 0.00174 0.00073 0.02707 -0.00216 -0.00434
|
|
213 6PZ -0.00247 -0.00427 0.00000 -0.00559 -0.00223
|
|
214 7PX -0.00410 -0.01636 0.08176 0.02384 0.00628
|
|
215 7PY -0.01162 -0.00410 -0.14161 0.01376 0.02277
|
|
216 7PZ 0.01916 0.03319 0.00000 0.04298 0.00892
|
|
217 8PX 0.01624 0.22230 -0.77894 -0.12293 0.34625
|
|
218 8PY 0.20355 0.01624 1.34916 -0.07097 0.01541
|
|
219 8PZ -0.28009 -0.48513 0.00000 -0.38788 0.04636
|
|
220 9PX -0.07045 -0.19559 -0.76937 -0.29515 -0.41523
|
|
221 9PY -0.11424 -0.07045 1.33258 -0.17040 -0.25098
|
|
222 9PZ 0.01377 0.02384 0.00000 -0.08276 -0.30399
|
|
223 10D 0 0.01068 0.01850 0.00000 0.01208 0.01931
|
|
224 10D+1 0.01509 0.02154 -0.00018 0.01797 -0.01285
|
|
225 10D-1 0.00412 0.01509 0.00031 0.01038 -0.00381
|
|
226 10D+2 0.00570 -0.01019 0.00508 -0.00191 -0.00858
|
|
227 10D-2 -0.01019 -0.00608 -0.00293 -0.00331 0.00117
|
|
228 11D 0 -0.05405 -0.09363 0.00000 -0.05752 -0.10829
|
|
229 11D+1 -0.07487 -0.10626 0.00362 -0.09157 0.07577
|
|
230 11D-1 -0.01980 -0.07487 -0.00628 -0.05287 0.02738
|
|
231 11D+2 -0.02717 0.05207 -0.00119 0.00855 0.05073
|
|
232 11D-2 0.05207 0.03296 0.00069 0.01481 0.00480
|
|
233 12D 0 -0.03701 -0.06411 0.00000 -0.11343 0.13614
|
|
234 12D+1 -0.09794 -0.18444 -0.18161 -0.05828 -0.16231
|
|
235 12D-1 -0.07135 -0.09794 0.31455 -0.03365 -0.13986
|
|
236 12D+2 -0.06114 0.04274 -1.18983 -0.00934 0.04484
|
|
237 12D-2 0.04274 -0.01178 0.68695 -0.01617 -0.03716
|
|
238 13F 0 -0.00676 -0.01172 0.00000 -0.00371 0.02732
|
|
239 13F+1 0.01379 0.02401 -0.00014 0.01700 0.02198
|
|
240 13F-1 0.00808 0.01379 0.00024 0.00981 -0.01057
|
|
241 13F+2 0.01034 0.00493 0.00055 0.00642 -0.00782
|
|
242 13F-2 0.00493 0.01603 -0.00032 0.01112 0.00805
|
|
243 13F+3 0.01165 -0.00673 0.04120 0.00000 -0.00055
|
|
244 13F-3 -0.00593 -0.01027 0.00000 -0.00423 0.00836
|
|
245 14F 0 0.05885 0.10192 0.00000 0.03720 -0.18967
|
|
246 14F+1 -0.11154 -0.19605 0.00588 -0.15687 -0.15690
|
|
247 14F-1 -0.06725 -0.11154 -0.01019 -0.09057 0.07045
|
|
248 14F+2 -0.08672 -0.04736 -0.03216 -0.05932 0.06428
|
|
249 14F-2 -0.04736 -0.14142 0.01857 -0.10274 -0.05416
|
|
250 14F+3 -0.09104 0.05256 -0.33342 0.00000 0.02583
|
|
251 14F-3 0.05035 0.08722 0.00000 0.02680 -0.04459
|
|
252 15G 0 -0.00034 -0.00060 0.00000 0.00151 -0.00098
|
|
253 15G+1 0.00090 0.00143 -0.00018 -0.00173 0.00477
|
|
254 15G-1 0.00040 0.00090 0.00031 -0.00100 0.00233
|
|
255 15G+2 0.00056 0.00049 -0.00060 -0.00107 0.00111
|
|
256 15G-2 0.00049 0.00113 0.00034 -0.00185 0.00108
|
|
257 15G+3 0.00019 -0.00011 -0.00112 0.00000 0.00037
|
|
258 15G-3 0.00004 0.00006 0.00000 -0.00025 -0.00047
|
|
259 15G+4 0.00090 -0.00027 0.00119 0.00078 -0.00099
|
|
260 15G-4 0.00027 -0.00058 0.00069 -0.00135 0.00239
|
|
106 107 108 109 110
|
|
(E)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 3.44914 3.48113 3.58425 3.58425 3.61279
|
|
1 1 Si 1S 0.00000 0.07241 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.02703 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.73169 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 1.20524 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -6.91106 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 21.97623 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.24262 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.02960 0.00000 0.00000
|
|
9 8PY 0.02220 0.00000 0.00000 0.02960 0.00000
|
|
10 8PZ 0.00000 -0.08269 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 -0.26779 0.00000 0.00000
|
|
12 9PY -0.18217 0.00000 0.00000 -0.26779 0.00000
|
|
13 9PZ 0.00000 0.75946 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 -0.90636 0.00000 0.00000
|
|
15 10PY -0.57764 0.00000 0.00000 -0.90636 0.00000
|
|
16 10PZ 0.00000 2.38075 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.81198 0.00000 0.00000
|
|
18 11PY 0.54811 0.00000 0.00000 0.81198 0.00000
|
|
19 11PZ 0.00000 -3.14453 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 -2.61727 0.00000 0.00000
|
|
21 12PY -1.78242 0.00000 0.00000 -2.61727 0.00000
|
|
22 12PZ 0.00000 -3.70219 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 -0.21566 0.00000 0.00000
|
|
24 13PY -0.06593 0.00000 0.00000 -0.21566 0.00000
|
|
25 13PZ 0.00000 -0.00298 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 -1.65139 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.75982 0.00000 0.00000
|
|
28 14D-1 0.38144 0.00000 0.00000 0.75982 0.00000
|
|
29 14D+2 0.68991 0.00000 0.00000 1.19512 0.00000
|
|
30 14D-2 0.00000 0.00000 1.19512 0.00000 0.00000
|
|
31 15D 0 0.00000 -2.98573 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 -0.25446 0.00000 0.00000
|
|
33 15D-1 -0.29737 0.00000 0.00000 -0.25446 0.00000
|
|
34 15D+2 -0.58503 0.00000 0.00000 -1.00169 0.00000
|
|
35 15D-2 0.00000 0.00000 -1.00169 0.00000 0.00000
|
|
36 16D 0 0.00000 0.61968 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.08678 0.00000 0.00000
|
|
38 16D-1 0.08301 0.00000 0.00000 0.08678 0.00000
|
|
39 16D+2 0.07281 0.00000 0.00000 0.16493 0.00000
|
|
40 16D-2 0.00000 0.00000 0.16493 0.00000 0.00000
|
|
41 17D 0 0.00000 0.03811 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.01859 0.00000 0.00000
|
|
43 17D-1 0.00515 0.00000 0.00000 0.01859 0.00000
|
|
44 17D+2 -0.00776 0.00000 0.00000 -0.01091 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.01091 0.00000 0.00000
|
|
46 18F 0 0.00000 0.61056 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.23701 0.00000 0.00000
|
|
48 18F-1 0.46486 0.00000 0.00000 0.23701 0.00000
|
|
49 18F+2 -0.54959 0.00000 0.00000 -0.77577 0.00000
|
|
50 18F-2 0.00000 0.00000 -0.77577 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.09224
|
|
52 18F-3 0.00000 -1.41996 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 1.65079 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 -1.02839 0.00000 0.00000
|
|
55 19F-1 -0.60601 0.00000 0.00000 -1.02839 0.00000
|
|
56 19F+2 1.35008 0.00000 0.00000 1.79692 0.00000
|
|
57 19F-2 0.00000 0.00000 1.79692 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 2.10399
|
|
59 19F-3 0.00000 -2.32593 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 -0.54175 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.70075 0.00000 0.00000
|
|
62 20F-1 0.54926 0.00000 0.00000 0.70075 0.00000
|
|
63 20F+2 -0.78879 0.00000 0.00000 -1.02241 0.00000
|
|
64 20F-2 0.00000 0.00000 -1.02241 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.43346
|
|
66 20F-3 0.00000 0.21354 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.17163 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.31285 0.00000 0.00000
|
|
69 21G-1 0.01523 0.00000 0.00000 0.31285 0.00000
|
|
70 21G+2 0.06271 0.00000 0.00000 0.01261 0.00000
|
|
71 21G-2 0.00000 0.00000 0.01261 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 -0.94521
|
|
73 21G-3 0.00000 0.81050 0.00000 0.00000 0.00000
|
|
74 21G+4 -0.08731 0.00000 0.00000 0.11109 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.11109 0.00000 0.00000
|
|
76 22G 0 0.00000 0.14159 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.11518 0.00000 0.00000
|
|
78 22G-1 -0.10498 0.00000 0.00000 0.11518 0.00000
|
|
79 22G+2 -0.04624 0.00000 0.00000 0.01155 0.00000
|
|
80 22G-2 0.00000 0.00000 0.01155 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 -0.09473
|
|
82 22G-3 0.00000 0.19540 0.00000 0.00000 0.00000
|
|
83 22G+4 0.12925 0.00000 0.00000 0.01246 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.01246 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.04098 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.10921 0.00000 0.00000
|
|
87 23H-1 -0.17146 0.00000 0.00000 0.10921 0.00000
|
|
88 23H+2 0.29303 0.00000 0.00000 -0.41898 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.41898 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.49362
|
|
91 23H-3 0.00000 0.53417 0.00000 0.00000 0.00000
|
|
92 23H+4 0.03631 0.00000 0.00000 0.16866 0.00000
|
|
93 23H-4 0.00000 0.00000 -0.16866 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.04096 0.00000 0.00000
|
|
95 23H-5 0.40231 0.00000 0.00000 -0.04096 0.00000
|
|
96 2 H 1S -0.00065 -0.01438 0.00000 -0.00325 0.00000
|
|
97 2S 0.33821 0.59866 0.00000 0.29098 0.00000
|
|
98 3S -1.44089 -3.20982 0.00000 -2.35001 0.00000
|
|
99 4S 2.64107 -6.05022 0.00000 4.38326 0.00000
|
|
100 5S -0.19606 0.11330 0.00000 -0.08761 0.00000
|
|
101 6PX 0.00000 0.00000 0.00248 0.00000 0.01350
|
|
102 6PY -0.00556 0.00554 0.00000 -0.00146 0.00000
|
|
103 6PZ 0.00257 -0.01156 0.00000 0.00115 0.00000
|
|
104 7PX 0.00000 0.00000 -0.01777 0.00000 -0.06554
|
|
105 7PY 0.01942 -0.06336 0.00000 -0.01383 0.00000
|
|
106 7PZ -0.01031 0.08647 0.00000 0.00703 0.00000
|
|
107 8PX 0.00000 0.00000 0.32370 0.00000 0.76827
|
|
108 8PY 0.35515 0.82643 0.00000 0.77775 0.00000
|
|
109 8PZ -0.05353 -0.51000 0.00000 -0.20277 0.00000
|
|
110 9PX 0.00000 0.00000 -0.09925 0.00000 0.46681
|
|
111 9PY -0.56013 2.41589 0.00000 -1.41502 0.00000
|
|
112 9PZ 0.35102 -0.72202 0.00000 0.25904 0.00000
|
|
113 10D 0 -0.02229 -0.00377 0.00000 0.00346 0.00000
|
|
114 10D+1 0.00000 0.00000 -0.01071 0.00000 -0.01601
|
|
115 10D-1 -0.01505 -0.01670 0.00000 -0.01939 0.00000
|
|
116 10D+2 -0.00379 -0.01530 0.00000 -0.03059 0.00000
|
|
117 10D-2 0.00000 0.00000 0.00858 0.00000 -0.01712
|
|
118 11D 0 0.12505 0.02484 0.00000 -0.01157 0.00000
|
|
119 11D+1 0.00000 0.00000 0.06126 0.00000 0.08615
|
|
120 11D-1 0.09158 0.09259 0.00000 0.11191 0.00000
|
|
121 11D+2 0.03408 0.09173 0.00000 0.18784 0.00000
|
|
122 11D-2 0.00000 0.00000 -0.04314 0.00000 0.10471
|
|
123 12D 0 -0.15720 0.08575 0.00000 0.07217 0.00000
|
|
124 12D+1 0.00000 0.00000 -0.15179 0.00000 -0.07157
|
|
125 12D-1 -0.24306 0.11413 0.00000 -0.08100 0.00000
|
|
126 12D+2 -0.01127 0.23365 0.00000 -0.41668 0.00000
|
|
127 12D-2 0.00000 0.00000 -0.24193 0.00000 -0.72172
|
|
128 13F 0 -0.03154 -0.01278 0.00000 0.00623 0.00000
|
|
129 13F+1 0.00000 0.00000 -0.03890 0.00000 0.03222
|
|
130 13F-1 0.01588 -0.01008 0.00000 -0.00692 0.00000
|
|
131 13F+2 0.00354 0.00382 0.00000 -0.01134 0.00000
|
|
132 13F-2 0.00000 0.00000 0.00091 0.00000 0.04537
|
|
133 13F+3 0.00000 0.00000 0.02291 0.00000 -0.01938
|
|
134 13F-3 -0.00966 -0.00175 0.00000 0.02607 0.00000
|
|
135 14F 0 0.21901 0.12232 0.00000 -0.01233 0.00000
|
|
136 14F+1 0.00000 0.00000 0.25565 0.00000 -0.22609
|
|
137 14F-1 -0.11622 0.08960 0.00000 0.04185 0.00000
|
|
138 14F+2 -0.01704 0.03039 0.00000 0.11283 0.00000
|
|
139 14F-2 0.00000 0.00000 -0.01102 0.00000 -0.32034
|
|
140 14F+3 0.00000 0.00000 -0.20480 0.00000 0.11357
|
|
141 14F-3 0.05149 -0.00171 0.00000 -0.20083 0.00000
|
|
142 15G 0 0.00113 0.00001 0.00000 -0.00003 0.00000
|
|
143 15G+1 0.00000 0.00000 0.00070 0.00000 0.00044
|
|
144 15G-1 0.00611 -0.00104 0.00000 -0.00525 0.00000
|
|
145 15G+2 0.00172 0.00211 0.00000 -0.00052 0.00000
|
|
146 15G-2 0.00000 0.00000 0.00521 0.00000 0.00560
|
|
147 15G+3 0.00000 0.00000 0.00392 0.00000 0.00362
|
|
148 15G-3 0.00054 -0.00045 0.00000 0.00008 0.00000
|
|
149 15G+4 -0.00296 0.00264 0.00000 0.00632 0.00000
|
|
150 15G-4 0.00000 0.00000 0.00318 0.00000 0.00382
|
|
151 3 H 1S 0.00033 -0.01438 -0.00281 0.00162 0.00000
|
|
152 2S -0.16910 0.59866 0.25200 -0.14549 0.00000
|
|
153 3S 0.72044 -3.20982 -2.03517 1.17501 0.00000
|
|
154 4S -1.32053 -6.05022 3.79601 -2.19163 0.00000
|
|
155 5S 0.09803 0.11330 -0.07587 0.04381 0.00000
|
|
156 6PX 0.00434 0.00480 -0.00047 0.00170 -0.00675
|
|
157 6PY 0.00196 -0.00277 0.00170 0.00149 -0.01169
|
|
158 6PZ -0.00129 -0.01156 0.00099 -0.00057 0.00000
|
|
159 7PX -0.02277 -0.05487 -0.01482 -0.00171 0.03277
|
|
160 7PY -0.02001 0.03168 -0.00171 -0.01679 0.05676
|
|
161 7PZ 0.00515 0.08647 0.00609 -0.00351 0.00000
|
|
162 8PX -0.01541 0.71571 0.66424 -0.19661 -0.38414
|
|
163 8PY 0.32845 -0.41321 -0.19661 0.43721 -0.66535
|
|
164 8PZ 0.02677 -0.51000 -0.17560 0.10138 0.00000
|
|
165 9PX 0.25098 2.09223 -1.08608 0.56975 -0.23341
|
|
166 9PY -0.12542 -1.20795 0.56975 -0.42819 -0.40427
|
|
167 9PZ -0.17551 -0.72202 0.22434 -0.12952 0.00000
|
|
168 10D 0 0.01115 -0.00377 0.00300 -0.00173 0.00000
|
|
169 10D+1 0.00381 -0.01447 -0.01722 0.00376 0.00800
|
|
170 10D-1 -0.00846 0.00835 0.00376 -0.01288 0.01386
|
|
171 10D+2 0.01107 0.00765 0.01696 -0.00121 0.01483
|
|
172 10D-2 0.00858 -0.01325 -0.02080 0.01696 0.00856
|
|
173 11D 0 -0.06252 0.02484 -0.01002 0.00579 0.00000
|
|
174 11D+1 -0.02738 0.08019 0.09924 -0.02193 -0.04308
|
|
175 11D-1 0.04416 -0.04630 -0.02193 0.07392 -0.07461
|
|
176 11D+2 -0.05378 -0.04587 -0.10001 0.01461 -0.09068
|
|
177 11D-2 -0.05073 0.07944 0.13009 -0.10001 -0.05235
|
|
178 12D 0 0.07860 0.08575 0.06250 -0.03608 0.00000
|
|
179 12D+1 0.13986 0.09884 -0.09870 -0.03065 0.03579
|
|
180 12D-1 -0.00081 -0.05706 -0.03065 -0.13409 0.06198
|
|
181 12D+2 -0.08894 -0.11682 0.07567 -0.28561 0.62503
|
|
182 12D-2 -0.04484 0.20234 -0.37299 0.07567 0.36086
|
|
183 13F 0 0.01577 -0.01278 0.00540 -0.00312 0.00000
|
|
184 13F+1 0.01057 -0.00873 -0.01492 -0.01385 -0.01611
|
|
185 13F-1 0.03419 0.00504 -0.01385 -0.03091 -0.02791
|
|
186 13F+2 0.01708 -0.00191 0.00531 -0.00215 -0.03929
|
|
187 13F-2 0.00782 0.00331 -0.00828 0.00531 -0.02268
|
|
188 13F+3 -0.00094 0.00000 -0.01146 -0.01984 -0.01938
|
|
189 13F-3 0.00483 -0.00175 0.02258 -0.01303 0.00000
|
|
190 14F 0 -0.10951 0.12232 -0.01068 0.00616 0.00000
|
|
191 14F+1 -0.07045 0.07759 0.09530 0.09258 0.11305
|
|
192 14F-1 -0.23825 -0.04480 0.09258 0.20220 0.19580
|
|
193 14F+2 -0.12838 -0.01520 -0.05363 0.01994 0.27742
|
|
194 14F-2 -0.06428 0.02632 0.08186 -0.05363 0.16017
|
|
195 14F+3 0.04474 0.00000 0.10240 0.17736 0.11357
|
|
196 14F-3 -0.02574 -0.00171 -0.17392 0.10041 0.00000
|
|
197 15G 0 -0.00056 0.00001 -0.00003 0.00002 0.00000
|
|
198 15G+1 -0.00233 -0.00090 -0.00376 0.00258 -0.00022
|
|
199 15G-1 0.00208 0.00052 0.00258 -0.00078 -0.00038
|
|
200 15G+2 -0.00020 -0.00105 0.00248 0.00378 -0.00485
|
|
201 15G-2 -0.00111 0.00183 0.00091 0.00248 -0.00280
|
|
202 15G+3 0.00064 0.00000 -0.00196 -0.00340 0.00362
|
|
203 15G-3 -0.00027 -0.00045 0.00007 -0.00004 0.00000
|
|
204 15G+4 -0.00124 -0.00132 -0.00411 -0.00081 0.00331
|
|
205 15G-4 -0.00099 -0.00228 -0.00394 0.00411 -0.00191
|
|
206 4 H 1S 0.00033 -0.01438 0.00281 0.00162 0.00000
|
|
207 2S -0.16910 0.59866 -0.25200 -0.14549 0.00000
|
|
208 3S 0.72044 -3.20982 2.03517 1.17501 0.00000
|
|
209 4S -1.32053 -6.05022 -3.79601 -2.19163 0.00000
|
|
210 5S 0.09803 0.11330 0.07587 0.04381 0.00000
|
|
211 6PX -0.00434 -0.00480 -0.00047 -0.00170 -0.00675
|
|
212 6PY 0.00196 -0.00277 -0.00170 0.00149 0.01169
|
|
213 6PZ -0.00129 -0.01156 -0.00099 -0.00057 0.00000
|
|
214 7PX 0.02277 0.05487 -0.01482 0.00171 0.03277
|
|
215 7PY -0.02001 0.03168 0.00171 -0.01679 -0.05676
|
|
216 7PZ 0.00515 0.08647 -0.00609 -0.00351 0.00000
|
|
217 8PX 0.01541 -0.71571 0.66424 0.19661 -0.38414
|
|
218 8PY 0.32845 -0.41321 0.19661 0.43721 0.66535
|
|
219 8PZ 0.02677 -0.51000 0.17560 0.10138 0.00000
|
|
220 9PX -0.25098 -2.09223 -1.08608 -0.56975 -0.23341
|
|
221 9PY -0.12542 -1.20795 -0.56975 -0.42819 0.40427
|
|
222 9PZ -0.17551 -0.72202 -0.22434 -0.12952 0.00000
|
|
223 10D 0 0.01115 -0.00377 -0.00300 -0.00173 0.00000
|
|
224 10D+1 -0.00381 0.01447 -0.01722 -0.00376 0.00800
|
|
225 10D-1 -0.00846 0.00835 -0.00376 -0.01288 -0.01386
|
|
226 10D+2 0.01107 0.00765 -0.01696 -0.00121 -0.01483
|
|
227 10D-2 -0.00858 0.01325 -0.02080 -0.01696 0.00856
|
|
228 11D 0 -0.06252 0.02484 0.01002 0.00579 0.00000
|
|
229 11D+1 0.02738 -0.08019 0.09924 0.02193 -0.04308
|
|
230 11D-1 0.04416 -0.04630 0.02193 0.07392 0.07461
|
|
231 11D+2 -0.05378 -0.04587 0.10001 0.01461 0.09068
|
|
232 11D-2 0.05073 -0.07944 0.13009 0.10001 -0.05235
|
|
233 12D 0 0.07860 0.08575 -0.06250 -0.03608 0.00000
|
|
234 12D+1 -0.13986 -0.09884 -0.09870 0.03065 0.03579
|
|
235 12D-1 -0.00081 -0.05706 0.03065 -0.13409 -0.06198
|
|
236 12D+2 -0.08894 -0.11682 -0.07567 -0.28561 -0.62503
|
|
237 12D-2 0.04484 -0.20234 -0.37299 -0.07567 0.36086
|
|
238 13F 0 0.01577 -0.01278 -0.00540 -0.00312 0.00000
|
|
239 13F+1 -0.01057 0.00873 -0.01492 0.01385 -0.01611
|
|
240 13F-1 0.03419 0.00504 0.01385 -0.03091 0.02791
|
|
241 13F+2 0.01708 -0.00191 -0.00531 -0.00215 0.03929
|
|
242 13F-2 -0.00782 -0.00331 -0.00828 -0.00531 -0.02268
|
|
243 13F+3 0.00094 0.00000 -0.01146 0.01984 -0.01938
|
|
244 13F-3 0.00483 -0.00175 -0.02258 -0.01303 0.00000
|
|
245 14F 0 -0.10951 0.12232 0.01068 0.00616 0.00000
|
|
246 14F+1 0.07045 -0.07759 0.09530 -0.09258 0.11305
|
|
247 14F-1 -0.23825 -0.04480 -0.09258 0.20220 -0.19580
|
|
248 14F+2 -0.12838 -0.01520 0.05363 0.01994 -0.27742
|
|
249 14F-2 0.06428 -0.02632 0.08186 0.05363 0.16017
|
|
250 14F+3 -0.04474 0.00000 0.10240 -0.17736 0.11357
|
|
251 14F-3 -0.02574 -0.00171 0.17392 0.10041 0.00000
|
|
252 15G 0 -0.00056 0.00001 0.00003 0.00002 0.00000
|
|
253 15G+1 0.00233 0.00090 -0.00376 -0.00258 -0.00022
|
|
254 15G-1 0.00208 0.00052 -0.00258 -0.00078 0.00038
|
|
255 15G+2 -0.00020 -0.00105 -0.00248 0.00378 0.00485
|
|
256 15G-2 0.00111 -0.00183 0.00091 -0.00248 -0.00280
|
|
257 15G+3 -0.00064 0.00000 -0.00196 0.00340 0.00362
|
|
258 15G-3 -0.00027 -0.00045 -0.00007 -0.00004 0.00000
|
|
259 15G+4 -0.00124 -0.00132 0.00411 -0.00081 -0.00331
|
|
260 15G-4 0.00099 0.00228 -0.00394 -0.00411 -0.00191
|
|
111 112 113 114 115
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 3.66174 3.80517 3.80517 3.85620 3.85620
|
|
1 1 Si 1S 0.07909 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.00874 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.87141 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 1.43329 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -2.84540 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 9.57368 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.71348 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.02684 0.00000 0.00000 0.03064
|
|
9 8PY 0.00000 0.00000 -0.02684 0.03064 0.00000
|
|
10 8PZ -0.00928 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.06986 0.00000 0.00000 -0.22570
|
|
12 9PY 0.00000 0.00000 0.06986 -0.22570 0.00000
|
|
13 9PZ 0.20329 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.15649 0.00000 0.00000 -0.72444
|
|
15 10PY 0.00000 0.00000 0.15649 -0.72444 0.00000
|
|
16 10PZ 0.69593 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.02422 0.00000 0.00000 0.61182
|
|
18 11PY 0.00000 0.00000 0.02422 0.61182 0.00000
|
|
19 11PZ -1.31304 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 -1.49102 0.00000 0.00000 -0.25106
|
|
21 12PY 0.00000 0.00000 -1.49102 -0.25106 0.00000
|
|
22 12PZ -1.97248 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00018 0.00000 0.00000 -0.12892
|
|
24 13PY 0.00000 0.00000 0.00018 -0.12892 0.00000
|
|
25 13PZ -0.08244 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 -0.88834 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 -0.32304 0.00000 0.00000 0.26214
|
|
28 14D-1 0.00000 0.00000 -0.32304 0.26214 0.00000
|
|
29 14D+2 0.00000 0.00000 0.30343 1.16379 0.00000
|
|
30 14D-2 0.00000 0.30343 0.00000 0.00000 1.16379
|
|
31 15D 0 -0.66160 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 -1.81528 0.00000 0.00000 0.43747
|
|
33 15D-1 0.00000 0.00000 -1.81528 0.43747 0.00000
|
|
34 15D+2 0.00000 0.00000 -0.78210 2.38509 0.00000
|
|
35 15D-2 0.00000 -0.78210 0.00000 0.00000 2.38509
|
|
36 16D 0 0.07578 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.32256 0.00000 0.00000 -0.10708
|
|
38 16D-1 0.00000 0.00000 0.32256 -0.10708 0.00000
|
|
39 16D+2 0.00000 0.00000 0.19488 -0.38841 0.00000
|
|
40 16D-2 0.00000 0.19488 0.00000 0.00000 -0.38841
|
|
41 17D 0 0.01587 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.01826 0.00000 0.00000 -0.00776
|
|
43 17D-1 0.00000 0.00000 -0.01826 -0.00776 0.00000
|
|
44 17D+2 0.00000 0.00000 0.01344 0.04634 0.00000
|
|
45 17D-2 0.00000 0.01344 0.00000 0.00000 0.04634
|
|
46 18F 0 0.72029 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.56020 0.00000 0.00000 -0.01123
|
|
48 18F-1 0.00000 0.00000 0.56020 -0.01123 0.00000
|
|
49 18F+2 0.00000 0.00000 0.29595 -0.64499 0.00000
|
|
50 18F-2 0.00000 0.29595 0.00000 0.00000 -0.64499
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -1.05745 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 -0.22365 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 1.08718 0.00000 0.00000 -0.77427
|
|
55 19F-1 0.00000 0.00000 1.08718 -0.77427 0.00000
|
|
56 19F+2 0.00000 0.00000 1.83100 -0.73739 0.00000
|
|
57 19F-2 0.00000 1.83100 0.00000 0.00000 -0.73739
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.92849 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.49599 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.02860 0.00000 0.00000 0.28478
|
|
62 20F-1 0.00000 0.00000 0.02860 0.28478 0.00000
|
|
63 20F+2 0.00000 0.00000 -0.19155 -0.22405 0.00000
|
|
64 20F-2 0.00000 -0.19155 0.00000 0.00000 -0.22405
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 -1.16795 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 -0.13343 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 -0.05592 0.00000 0.00000 -0.06935
|
|
69 21G-1 0.00000 0.00000 -0.05592 -0.06935 0.00000
|
|
70 21G+2 0.00000 0.00000 -1.30035 -0.26742 0.00000
|
|
71 21G-2 0.00000 -1.30035 0.00000 0.00000 -0.26742
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.24376 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 -0.33379 1.78937 0.00000
|
|
75 21G-4 0.00000 0.33379 0.00000 0.00000 -1.78937
|
|
76 22G 0 0.14931 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.27697 0.00000 0.00000 0.10140
|
|
78 22G-1 0.00000 0.00000 0.27697 0.10140 0.00000
|
|
79 22G+2 0.00000 0.00000 0.53000 0.36766 0.00000
|
|
80 22G-2 0.00000 0.53000 0.00000 0.00000 0.36766
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.02288 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 -0.14169 -0.52340 0.00000
|
|
84 22G-4 0.00000 0.14169 0.00000 0.00000 0.52340
|
|
85 23H 0 -0.58386 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.66621 0.00000 0.00000 0.11089
|
|
87 23H-1 0.00000 0.00000 -0.66621 0.11089 0.00000
|
|
88 23H+2 0.00000 0.00000 -0.11168 0.42663 0.00000
|
|
89 23H-2 0.00000 -0.11168 0.00000 0.00000 0.42663
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.06845 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.18358 -0.30394 0.00000
|
|
93 23H-4 0.00000 0.18358 0.00000 0.00000 0.30394
|
|
94 23H+5 0.00000 0.03353 0.00000 0.00000 0.40637
|
|
95 23H-5 0.00000 0.00000 -0.03353 -0.40637 0.00000
|
|
96 2 H 1S -0.00899 0.00000 -0.00557 0.00300 0.00000
|
|
97 2S 0.00030 0.00000 0.20002 -0.11771 0.00000
|
|
98 3S -0.16800 0.00000 -1.22421 0.21723 0.00000
|
|
99 4S -3.81520 0.00000 1.22811 1.96443 0.00000
|
|
100 5S 0.12607 0.00000 -0.04240 -0.01584 0.00000
|
|
101 6PX 0.00000 0.00234 0.00000 0.00000 -0.01371
|
|
102 6PY 0.01727 0.00000 0.01075 -0.00689 0.00000
|
|
103 6PZ -0.00810 0.00000 0.01515 -0.00217 0.00000
|
|
104 7PX 0.00000 0.00099 0.00000 0.00000 0.08831
|
|
105 7PY -0.11535 0.00000 -0.08302 0.05541 0.00000
|
|
106 7PZ 0.05067 0.00000 -0.08312 -0.00359 0.00000
|
|
107 8PX 0.00000 0.32854 0.00000 0.00000 -1.07276
|
|
108 8PY 0.35744 0.00000 0.97671 -0.48341 0.00000
|
|
109 8PZ -0.04331 0.00000 0.89727 -0.20119 0.00000
|
|
110 9PX 0.00000 0.57805 0.00000 0.00000 -1.60367
|
|
111 9PY 1.30544 0.00000 0.06175 -0.71308 0.00000
|
|
112 9PZ -0.26266 0.00000 1.62834 -0.24298 0.00000
|
|
113 10D 0 0.00598 0.00000 0.01105 0.00053 0.00000
|
|
114 10D+1 0.00000 0.02764 0.00000 0.00000 0.02729
|
|
115 10D-1 0.01369 0.00000 0.00889 0.01694 0.00000
|
|
116 10D+2 -0.00156 0.00000 -0.02720 -0.00895 0.00000
|
|
117 10D-2 0.00000 -0.01529 0.00000 0.00000 -0.01518
|
|
118 11D 0 -0.04362 0.00000 -0.06045 0.00407 0.00000
|
|
119 11D+1 0.00000 -0.14758 0.00000 0.00000 -0.13008
|
|
120 11D-1 -0.08340 0.00000 -0.01655 -0.10305 0.00000
|
|
121 11D+2 -0.00267 0.00000 0.14642 0.03669 0.00000
|
|
122 11D-2 0.00000 0.09174 0.00000 0.00000 0.06506
|
|
123 12D 0 0.32909 0.00000 0.53066 -0.49521 0.00000
|
|
124 12D+1 0.00000 0.00973 0.00000 0.00000 -0.52418
|
|
125 12D-1 0.16546 0.00000 -1.01978 0.17018 0.00000
|
|
126 12D+2 0.24080 0.00000 0.37196 -0.06923 0.00000
|
|
127 12D-2 0.00000 -0.57949 0.00000 0.00000 0.99530
|
|
128 13F 0 0.01129 0.00000 -0.01891 0.04869 0.00000
|
|
129 13F+1 0.00000 0.01963 0.00000 0.00000 0.02229
|
|
130 13F-1 -0.00967 0.00000 -0.01176 0.02000 0.00000
|
|
131 13F+2 0.01665 0.00000 0.05093 -0.04351 0.00000
|
|
132 13F-2 0.00000 -0.01584 0.00000 0.00000 -0.03091
|
|
133 13F+3 0.00000 -0.01003 0.00000 0.00000 -0.01874
|
|
134 13F-3 0.00202 0.00000 0.03588 -0.00409 0.00000
|
|
135 14F 0 -0.06056 0.00000 0.11401 -0.38670 0.00000
|
|
136 14F+1 0.00000 -0.14510 0.00000 0.00000 -0.16435
|
|
137 14F-1 0.04176 0.00000 0.00766 -0.12936 0.00000
|
|
138 14F+2 -0.09688 0.00000 -0.39903 0.29162 0.00000
|
|
139 14F-2 0.00000 0.13550 0.00000 0.00000 0.30106
|
|
140 14F+3 0.00000 0.07786 0.00000 0.00000 0.22447
|
|
141 14F-3 -0.03730 0.00000 -0.32835 0.04258 0.00000
|
|
142 15G 0 -0.00089 0.00000 -0.00445 0.00201 0.00000
|
|
143 15G+1 0.00000 0.00016 0.00000 0.00000 0.00233
|
|
144 15G-1 -0.00847 0.00000 0.00052 0.00219 0.00000
|
|
145 15G+2 -0.00368 0.00000 -0.00539 0.00209 0.00000
|
|
146 15G-2 0.00000 -0.00171 0.00000 0.00000 0.00178
|
|
147 15G+3 0.00000 -0.00283 0.00000 0.00000 0.00600
|
|
148 15G-3 -0.00375 0.00000 0.00189 0.00037 0.00000
|
|
149 15G+4 0.00102 0.00000 -0.00229 -0.00018 0.00000
|
|
150 15G-4 0.00000 0.00201 0.00000 0.00000 -0.00495
|
|
151 3 H 1S -0.00899 -0.00482 0.00278 -0.00150 0.00260
|
|
152 2S 0.00030 0.17322 -0.10001 0.05885 -0.10194
|
|
153 3S -0.16800 -1.06020 0.61211 -0.10861 0.18813
|
|
154 4S -3.81520 1.06357 -0.61405 -0.98221 1.70125
|
|
155 5S 0.12607 -0.03672 0.02120 0.00792 -0.01372
|
|
156 6PX 0.01495 0.00865 -0.00364 -0.00296 -0.00859
|
|
157 6PY -0.00863 -0.00364 0.00444 -0.01201 -0.00296
|
|
158 6PZ -0.00810 0.01312 -0.00757 0.00108 -0.00188
|
|
159 7PX -0.09989 -0.06202 0.03638 0.01425 0.06363
|
|
160 7PY 0.05767 0.03638 -0.02001 0.08008 0.01425
|
|
161 7PZ 0.05067 -0.07198 0.04156 0.00179 -0.00311
|
|
162 8PX 0.30955 0.81466 -0.28066 -0.25519 -0.63075
|
|
163 8PY -0.17872 -0.28066 0.49058 -0.92542 -0.25519
|
|
164 8PZ -0.04331 0.77706 -0.44863 0.10059 -0.17423
|
|
165 9PX 1.13055 0.19083 0.22356 -0.38564 -0.93573
|
|
166 9PY -0.65272 0.22356 0.44898 -1.38102 -0.38564
|
|
167 9PZ -0.26266 1.41018 -0.81417 0.12149 -0.21042
|
|
168 10D 0 0.00598 0.00957 -0.00552 -0.00026 0.00046
|
|
169 10D+1 0.01186 0.01358 0.00812 0.00448 0.01953
|
|
170 10D-1 -0.00685 0.00812 0.02295 0.02470 0.00448
|
|
171 10D+2 0.00078 0.00516 -0.01826 -0.01362 -0.00270
|
|
172 10D-2 -0.00135 -0.02422 0.00516 -0.00270 -0.01051
|
|
173 11D 0 -0.04362 -0.05235 0.03022 -0.00204 0.00353
|
|
174 11D+1 -0.07222 -0.04931 -0.05674 -0.01170 -0.10981
|
|
175 11D-1 0.04170 -0.05674 -0.11482 -0.12332 -0.01170
|
|
176 11D+2 0.00134 -0.02368 0.10541 0.05796 0.01229
|
|
177 11D-2 -0.00232 0.13275 -0.02368 0.01229 0.04378
|
|
178 12D 0 0.32909 0.45956 -0.26533 0.24760 -0.42886
|
|
179 12D+1 0.14330 -0.76241 0.44579 -0.30067 -0.00341
|
|
180 12D-1 -0.08273 0.44579 -0.24765 -0.35059 -0.30067
|
|
181 12D+2 -0.12040 -0.41199 -0.34163 0.72917 0.46096
|
|
182 12D-2 0.20854 0.13410 -0.41199 0.46096 0.19690
|
|
183 13F 0 0.01129 -0.01638 0.00946 -0.02435 0.04217
|
|
184 13F+1 -0.00838 -0.00392 0.01359 0.00099 0.02057
|
|
185 13F-1 0.00484 0.01359 0.01178 0.02172 0.00099
|
|
186 13F+2 -0.00832 -0.02891 0.00085 -0.03406 0.00546
|
|
187 13F-2 0.01442 0.03424 -0.02891 0.00546 -0.04036
|
|
188 13F+3 0.00000 0.00502 0.00869 0.01623 0.00937
|
|
189 13F-3 0.00202 0.03107 -0.01794 0.00205 -0.00354
|
|
190 14F 0 -0.06056 0.09874 -0.05700 0.19335 -0.33489
|
|
191 14F+1 0.03617 -0.03053 -0.06615 -0.01515 -0.13811
|
|
192 14F-1 -0.02088 -0.06615 -0.10691 -0.15560 -0.01515
|
|
193 14F+2 0.04844 0.23146 0.00187 0.29870 0.00409
|
|
194 14F-2 -0.08390 -0.26540 0.23146 0.00409 0.29398
|
|
195 14F+3 0.00000 -0.03893 -0.06743 -0.19440 -0.11224
|
|
196 14F-3 -0.03730 -0.28436 0.16417 -0.02129 0.03688
|
|
197 15G 0 -0.00089 -0.00385 0.00223 -0.00101 0.00174
|
|
198 15G+1 -0.00733 0.00043 -0.00015 0.00006 0.00223
|
|
199 15G-1 0.00423 -0.00015 0.00025 0.00229 0.00006
|
|
200 15G+2 0.00184 0.00160 -0.00263 0.00186 -0.00013
|
|
201 15G-2 -0.00319 -0.00447 0.00160 -0.00013 0.00201
|
|
202 15G+3 0.00000 0.00141 0.00245 -0.00520 -0.00300
|
|
203 15G-3 -0.00375 0.00164 -0.00094 -0.00019 0.00032
|
|
204 15G+4 -0.00051 0.00012 -0.00208 0.00366 0.00222
|
|
205 15G-4 -0.00088 0.00222 -0.00012 -0.00222 -0.00110
|
|
206 4 H 1S -0.00899 0.00482 0.00278 -0.00150 -0.00260
|
|
207 2S 0.00030 -0.17322 -0.10001 0.05885 0.10194
|
|
208 3S -0.16800 1.06020 0.61211 -0.10861 -0.18813
|
|
209 4S -3.81520 -1.06357 -0.61405 -0.98221 -1.70125
|
|
210 5S 0.12607 0.03672 0.02120 0.00792 0.01372
|
|
211 6PX -0.01495 0.00865 0.00364 0.00296 -0.00859
|
|
212 6PY -0.00863 0.00364 0.00444 -0.01201 0.00296
|
|
213 6PZ -0.00810 -0.01312 -0.00757 0.00108 0.00188
|
|
214 7PX 0.09989 -0.06202 -0.03638 -0.01425 0.06363
|
|
215 7PY 0.05767 -0.03638 -0.02001 0.08008 -0.01425
|
|
216 7PZ 0.05067 0.07198 0.04156 0.00179 0.00311
|
|
217 8PX -0.30955 0.81466 0.28066 0.25519 -0.63075
|
|
218 8PY -0.17872 0.28066 0.49058 -0.92542 0.25519
|
|
219 8PZ -0.04331 -0.77706 -0.44863 0.10059 0.17423
|
|
220 9PX -1.13055 0.19083 -0.22356 0.38564 -0.93573
|
|
221 9PY -0.65272 -0.22356 0.44898 -1.38102 0.38564
|
|
222 9PZ -0.26266 -1.41018 -0.81417 0.12149 0.21042
|
|
223 10D 0 0.00598 -0.00957 -0.00552 -0.00026 -0.00046
|
|
224 10D+1 -0.01186 0.01358 -0.00812 -0.00448 0.01953
|
|
225 10D-1 -0.00685 -0.00812 0.02295 0.02470 -0.00448
|
|
226 10D+2 0.00078 -0.00516 -0.01826 -0.01362 0.00270
|
|
227 10D-2 0.00135 -0.02422 -0.00516 0.00270 -0.01051
|
|
228 11D 0 -0.04362 0.05235 0.03022 -0.00204 -0.00353
|
|
229 11D+1 0.07222 -0.04931 0.05674 0.01170 -0.10981
|
|
230 11D-1 0.04170 0.05674 -0.11482 -0.12332 0.01170
|
|
231 11D+2 0.00134 0.02368 0.10541 0.05796 -0.01229
|
|
232 11D-2 0.00232 0.13275 0.02368 -0.01229 0.04378
|
|
233 12D 0 0.32909 -0.45956 -0.26533 0.24760 0.42886
|
|
234 12D+1 -0.14330 -0.76241 -0.44579 0.30067 -0.00341
|
|
235 12D-1 -0.08273 -0.44579 -0.24765 -0.35059 0.30067
|
|
236 12D+2 -0.12040 0.41199 -0.34163 0.72917 -0.46096
|
|
237 12D-2 -0.20854 0.13410 0.41199 -0.46096 0.19690
|
|
238 13F 0 0.01129 0.01638 0.00946 -0.02435 -0.04217
|
|
239 13F+1 0.00838 -0.00392 -0.01359 -0.00099 0.02057
|
|
240 13F-1 0.00484 -0.01359 0.01178 0.02172 -0.00099
|
|
241 13F+2 -0.00832 0.02891 0.00085 -0.03406 -0.00546
|
|
242 13F-2 -0.01442 0.03424 0.02891 -0.00546 -0.04036
|
|
243 13F+3 0.00000 0.00502 -0.00869 -0.01623 0.00937
|
|
244 13F-3 0.00202 -0.03107 -0.01794 0.00205 0.00354
|
|
245 14F 0 -0.06056 -0.09874 -0.05700 0.19335 0.33489
|
|
246 14F+1 -0.03617 -0.03053 0.06615 0.01515 -0.13811
|
|
247 14F-1 -0.02088 0.06615 -0.10691 -0.15560 0.01515
|
|
248 14F+2 0.04844 -0.23146 0.00187 0.29870 -0.00409
|
|
249 14F-2 0.08390 -0.26540 -0.23146 -0.00409 0.29398
|
|
250 14F+3 0.00000 -0.03893 0.06743 0.19440 -0.11224
|
|
251 14F-3 -0.03730 0.28436 0.16417 -0.02129 -0.03688
|
|
252 15G 0 -0.00089 0.00385 0.00223 -0.00101 -0.00174
|
|
253 15G+1 0.00733 0.00043 0.00015 -0.00006 0.00223
|
|
254 15G-1 0.00423 0.00015 0.00025 0.00229 -0.00006
|
|
255 15G+2 0.00184 -0.00160 -0.00263 0.00186 0.00013
|
|
256 15G-2 0.00319 -0.00447 -0.00160 0.00013 0.00201
|
|
257 15G+3 0.00000 0.00141 -0.00245 0.00520 -0.00300
|
|
258 15G-3 -0.00375 -0.00164 -0.00094 -0.00019 -0.00032
|
|
259 15G+4 -0.00051 -0.00012 -0.00208 0.00366 -0.00222
|
|
260 15G-4 0.00088 0.00222 0.00012 0.00222 -0.00110
|
|
116 117 118 119 120
|
|
(A2)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 3.86029 3.86873 3.93822 3.93822 3.97590
|
|
1 1 Si 1S 0.00000 0.02571 0.00000 0.00000 0.04430
|
|
2 2S 0.00000 0.00355 0.00000 0.00000 -0.00121
|
|
3 3S 0.00000 0.32114 0.00000 0.00000 0.52298
|
|
4 4S 0.00000 0.61547 0.00000 0.00000 0.87851
|
|
5 5S 0.00000 0.42287 0.00000 0.00000 0.09873
|
|
6 6S 0.00000 -1.17364 0.00000 0.00000 1.04414
|
|
7 7S 0.00000 0.42533 0.00000 0.00000 0.03786
|
|
8 8PX 0.00000 0.00000 0.00461 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00461 0.00000
|
|
10 8PZ 0.00000 0.02205 0.00000 0.00000 0.02087
|
|
11 9PX 0.00000 0.00000 -0.24442 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.24442 0.00000
|
|
13 9PZ 0.00000 -0.33593 0.00000 0.00000 0.00866
|
|
14 10PX 0.00000 0.00000 -0.93369 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 -0.93369 0.00000
|
|
16 10PZ 0.00000 -1.17909 0.00000 0.00000 0.06406
|
|
17 11PX 0.00000 0.00000 1.59472 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 1.59472 0.00000
|
|
19 11PZ 0.00000 1.57404 0.00000 0.00000 -0.51992
|
|
20 12PX 0.00000 0.00000 2.87587 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 2.87587 0.00000
|
|
22 12PZ 0.00000 1.28207 0.00000 0.00000 -0.48479
|
|
23 13PX 0.00000 0.00000 0.28910 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.28910 0.00000
|
|
25 13PZ 0.00000 -0.08461 0.00000 0.00000 -0.03091
|
|
26 14D 0 0.00000 -0.38573 0.00000 0.00000 0.22776
|
|
27 14D+1 0.00000 0.00000 -1.07215 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 -1.07215 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 -1.16164 0.00000
|
|
30 14D-2 0.00000 0.00000 -1.16164 0.00000 0.00000
|
|
31 15D 0 0.00000 -0.59929 0.00000 0.00000 0.74615
|
|
32 15D+1 0.00000 0.00000 -1.53285 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 -1.53285 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 -0.78671 0.00000
|
|
35 15D-2 0.00000 0.00000 -0.78671 0.00000 0.00000
|
|
36 16D 0 0.00000 0.10716 0.00000 0.00000 -0.18002
|
|
37 16D+1 0.00000 0.00000 0.24193 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.24193 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.12932 0.00000
|
|
40 16D-2 0.00000 0.00000 0.12932 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.05037 0.00000 0.00000 0.00438
|
|
42 17D+1 0.00000 0.00000 -0.00904 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.00904 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.05196 0.00000
|
|
45 17D-2 0.00000 0.00000 0.05196 0.00000 0.00000
|
|
46 18F 0 0.00000 -0.27445 0.00000 0.00000 0.11682
|
|
47 18F+1 0.00000 0.00000 0.07860 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.07860 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.73439 0.00000
|
|
50 18F-2 0.00000 0.00000 0.73439 0.00000 0.00000
|
|
51 18F+3 0.67042 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.34802 0.00000 0.00000 0.17973
|
|
53 19F 0 0.00000 -1.06346 0.00000 0.00000 -0.70758
|
|
54 19F+1 0.00000 0.00000 -0.30010 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 -0.30010 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.41957 0.00000
|
|
57 19F-2 0.00000 0.00000 0.41957 0.00000 0.00000
|
|
58 19F+3 -0.48994 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 1.05944 0.00000 0.00000 0.82931
|
|
60 20F 0 0.00000 0.19557 0.00000 0.00000 0.52542
|
|
61 20F+1 0.00000 0.00000 0.15026 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.15026 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.17790 0.00000
|
|
64 20F-2 0.00000 0.00000 0.17790 0.00000 0.00000
|
|
65 20F+3 0.26934 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 -0.59376 0.00000 0.00000 -0.06218
|
|
67 21G 0 0.00000 1.07132 0.00000 0.00000 -0.74246
|
|
68 21G+1 0.00000 0.00000 1.23779 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 1.23779 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 -0.33507 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.33507 0.00000 0.00000
|
|
72 21G+3 -0.60122 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 -0.90531 0.00000 0.00000 -0.30318
|
|
74 21G+4 0.00000 0.00000 0.00000 0.12684 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.12684 0.00000 0.00000
|
|
76 22G 0 0.00000 -0.44840 0.00000 0.00000 0.80180
|
|
77 22G+1 0.00000 0.00000 -0.90077 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 -0.90077 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.19321 0.00000
|
|
80 22G-2 0.00000 0.00000 0.19321 0.00000 0.00000
|
|
81 22G+3 0.38638 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.19223 0.00000 0.00000 0.17806
|
|
83 22G+4 0.00000 0.00000 0.00000 0.11941 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.11941 0.00000 0.00000
|
|
85 23H 0 0.00000 0.25325 0.00000 0.00000 0.57755
|
|
86 23H+1 0.00000 0.00000 -0.29216 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 -0.29216 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 -0.34011 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.34011 0.00000 0.00000
|
|
90 23H+3 -0.29886 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.50803 0.00000 0.00000 -0.44390
|
|
92 23H+4 0.00000 0.00000 0.00000 -0.38402 0.00000
|
|
93 23H-4 0.00000 0.00000 0.38402 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.05873 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 -0.05873 0.00000
|
|
96 2 H 1S 0.00000 -0.00282 0.00000 0.00056 -0.00464
|
|
97 2S 0.00000 0.04539 0.00000 0.11932 0.20906
|
|
98 3S 0.00000 1.03800 0.00000 -1.82570 0.79564
|
|
99 4S 0.00000 -0.44172 0.00000 -2.46910 -0.99849
|
|
100 5S 0.00000 -0.02520 0.00000 -0.35913 0.02803
|
|
101 6PX -0.00096 0.00000 0.00118 0.00000 0.00000
|
|
102 6PY 0.00000 0.00414 0.00000 -0.00069 0.00304
|
|
103 6PZ 0.00000 -0.00550 0.00000 0.00470 -0.00083
|
|
104 7PX 0.00376 0.00000 0.00055 0.00000 0.00000
|
|
105 7PY 0.00000 -0.01331 0.00000 -0.01500 -0.00807
|
|
106 7PZ 0.00000 0.03550 0.00000 -0.02928 -0.00885
|
|
107 8PX -0.04077 0.00000 -0.20851 0.00000 0.00000
|
|
108 8PY 0.00000 -0.42447 0.00000 0.72002 -0.23769
|
|
109 8PZ 0.00000 -0.37532 0.00000 0.08183 0.29037
|
|
110 9PX 0.38813 0.00000 0.01897 0.00000 0.00000
|
|
111 9PY 0.00000 -0.07733 0.00000 0.83283 0.75843
|
|
112 9PZ 0.00000 -0.87665 0.00000 0.44935 0.11791
|
|
113 10D 0 0.00000 0.01066 0.00000 -0.03467 -0.01521
|
|
114 10D+1 0.01842 0.00000 0.01849 0.00000 0.00000
|
|
115 10D-1 0.00000 -0.01060 0.00000 -0.00200 0.02293
|
|
116 10D+2 0.00000 0.02220 0.00000 0.00019 0.00691
|
|
117 10D-2 0.01356 0.00000 -0.01648 0.00000 0.00000
|
|
118 11D 0 0.00000 -0.05876 0.00000 0.18217 0.08079
|
|
119 11D+1 -0.09609 0.00000 -0.09939 0.00000 0.00000
|
|
120 11D-1 0.00000 0.04129 0.00000 0.01953 -0.13530
|
|
121 11D+2 0.00000 -0.12758 0.00000 0.02117 -0.05943
|
|
122 11D-2 -0.07520 0.00000 0.08500 0.00000 0.00000
|
|
123 12D 0 0.00000 -0.20718 0.00000 0.40319 0.04801
|
|
124 12D+1 -0.00572 0.00000 -0.02952 0.00000 0.00000
|
|
125 12D-1 0.00000 0.48100 0.00000 -0.10003 -0.06132
|
|
126 12D+2 0.00000 -0.06804 0.00000 0.07485 0.27854
|
|
127 12D-2 0.02144 0.00000 0.12131 0.00000 0.00000
|
|
128 13F 0 0.00000 -0.04189 0.00000 -0.01141 -0.01124
|
|
129 13F+1 0.07653 0.00000 -0.03364 0.00000 0.00000
|
|
130 13F-1 0.00000 -0.02389 0.00000 0.03104 0.00868
|
|
131 13F+2 0.00000 0.03089 0.00000 -0.00093 0.03095
|
|
132 13F-2 0.00336 0.00000 -0.03049 0.00000 0.00000
|
|
133 13F+3 -0.00675 0.00000 0.00232 0.00000 0.00000
|
|
134 13F-3 0.00000 -0.01175 0.00000 -0.00992 0.00063
|
|
135 14F 0 0.00000 0.32424 0.00000 0.10824 0.04663
|
|
136 14F+1 -0.55614 0.00000 0.26465 0.00000 0.00000
|
|
137 14F-1 0.00000 0.21371 0.00000 -0.30035 -0.09026
|
|
138 14F+2 0.00000 -0.20270 0.00000 0.01503 -0.26149
|
|
139 14F-2 -0.00668 0.00000 0.24808 0.00000 0.00000
|
|
140 14F+3 0.04695 0.00000 0.01746 0.00000 0.00000
|
|
141 14F-3 0.00000 0.11598 0.00000 0.05118 -0.01124
|
|
142 15G 0 0.00000 0.00147 0.00000 -0.00260 -0.00019
|
|
143 15G+1 0.00032 0.00000 0.00150 0.00000 0.00000
|
|
144 15G-1 0.00000 -0.00072 0.00000 -0.00574 0.00661
|
|
145 15G+2 0.00000 0.00256 0.00000 -0.00205 0.00238
|
|
146 15G-2 -0.00149 0.00000 -0.00406 0.00000 0.00000
|
|
147 15G+3 -0.00034 0.00000 0.00018 0.00000 0.00000
|
|
148 15G-3 0.00000 -0.00092 0.00000 -0.00333 -0.00135
|
|
149 15G+4 0.00000 0.00113 0.00000 -0.00009 -0.00331
|
|
150 15G-4 -0.00394 0.00000 -0.00261 0.00000 0.00000
|
|
151 3 H 1S 0.00000 -0.00282 0.00049 -0.00028 -0.00464
|
|
152 2S 0.00000 0.04539 0.10333 -0.05966 0.20906
|
|
153 3S 0.00000 1.03800 -1.58110 0.91285 0.79564
|
|
154 4S 0.00000 -0.44172 -2.13830 1.23455 -0.99849
|
|
155 5S 0.00000 -0.02520 -0.31101 0.17956 0.02803
|
|
156 6PX 0.00048 0.00358 -0.00023 0.00081 0.00264
|
|
157 6PY 0.00083 -0.00207 0.00081 0.00071 -0.00152
|
|
158 6PZ 0.00000 -0.00550 0.00407 -0.00235 -0.00083
|
|
159 7PX -0.00188 -0.01153 -0.01111 0.00673 -0.00699
|
|
160 7PY -0.00326 0.00666 0.00673 -0.00334 0.00404
|
|
161 7PZ 0.00000 0.03550 -0.02536 0.01464 -0.00885
|
|
162 8PX 0.02039 -0.36760 0.48789 -0.40207 -0.20585
|
|
163 8PY 0.03531 0.21223 -0.40207 0.02363 0.11885
|
|
164 8PZ 0.00000 -0.37532 0.07087 -0.04091 0.29037
|
|
165 9PX -0.19406 -0.06697 0.62937 -0.35241 0.65682
|
|
166 9PY -0.33613 0.03866 -0.35241 0.22243 -0.37921
|
|
167 9PZ 0.00000 -0.87665 0.38915 -0.22467 0.11791
|
|
168 10D 0 0.00000 0.01066 -0.03002 0.01733 -0.01521
|
|
169 10D+1 -0.00921 -0.00918 0.00312 0.00887 0.01986
|
|
170 10D-1 -0.01596 0.00530 0.00887 0.01336 -0.01146
|
|
171 10D+2 -0.01175 -0.01110 -0.00722 -0.01231 -0.00346
|
|
172 10D-2 -0.00678 0.01923 -0.00398 -0.00722 0.00599
|
|
173 11D 0 0.00000 -0.05876 0.15777 -0.09109 0.08079
|
|
174 11D+1 0.04805 0.03576 -0.01020 -0.05150 -0.11717
|
|
175 11D-1 0.08322 -0.02065 -0.05150 -0.06966 0.06765
|
|
176 11D+2 0.06512 0.06379 0.02764 0.06905 0.02972
|
|
177 11D-2 0.03760 -0.11049 0.03713 0.02764 -0.05147
|
|
178 12D 0 0.00000 -0.20718 0.34917 -0.20159 0.04801
|
|
179 12D+1 0.00286 0.41656 -0.08240 0.03053 -0.05311
|
|
180 12D-1 0.00495 -0.24050 0.03053 -0.04715 0.03066
|
|
181 12D+2 -0.01857 0.03402 0.02012 0.10970 -0.13927
|
|
182 12D-2 -0.01072 -0.05893 0.08647 0.02012 0.24122
|
|
183 13F 0 0.00000 -0.04189 -0.00988 0.00571 -0.01124
|
|
184 13F+1 -0.03826 -0.02069 0.01487 -0.02801 0.00752
|
|
185 13F-1 -0.06628 0.01194 -0.02801 -0.01747 -0.00434
|
|
186 13F+2 -0.00291 -0.01545 -0.01280 -0.02310 -0.01547
|
|
187 13F-2 -0.00168 0.02675 -0.00832 -0.01280 0.02680
|
|
188 13F+3 -0.00675 0.00000 -0.00116 -0.00201 0.00000
|
|
189 13F-3 0.00000 -0.01175 -0.00859 0.00496 0.00063
|
|
190 14F 0 0.00000 0.32424 0.09374 -0.05412 0.04663
|
|
191 14F+1 0.27807 0.18508 -0.15910 0.24465 -0.07817
|
|
192 14F-1 0.48163 -0.10685 0.24465 0.12340 0.04513
|
|
193 14F+2 0.00578 0.10135 0.10091 0.18982 0.13075
|
|
194 14F-2 0.00334 -0.17554 0.07329 0.10091 -0.22646
|
|
195 14F+3 0.04695 0.00000 -0.00873 -0.01512 0.00000
|
|
196 14F-3 0.00000 0.11598 0.04432 -0.02559 -0.01124
|
|
197 15G 0 0.00000 0.00147 -0.00225 0.00130 -0.00019
|
|
198 15G+1 -0.00016 -0.00063 -0.00393 0.00313 0.00572
|
|
199 15G-1 -0.00028 0.00036 0.00313 -0.00031 -0.00330
|
|
200 15G+2 0.00129 -0.00128 -0.00087 -0.00356 -0.00119
|
|
201 15G-2 0.00074 0.00221 -0.00255 -0.00087 0.00206
|
|
202 15G+3 -0.00034 0.00000 -0.00009 -0.00016 0.00000
|
|
203 15G-3 0.00000 -0.00092 -0.00289 0.00167 -0.00135
|
|
204 15G+4 -0.00341 -0.00057 0.00117 0.00193 0.00166
|
|
205 15G-4 0.00197 -0.00098 -0.00058 -0.00117 0.00287
|
|
206 4 H 1S 0.00000 -0.00282 -0.00049 -0.00028 -0.00464
|
|
207 2S 0.00000 0.04539 -0.10333 -0.05966 0.20906
|
|
208 3S 0.00000 1.03800 1.58110 0.91285 0.79564
|
|
209 4S 0.00000 -0.44172 2.13830 1.23455 -0.99849
|
|
210 5S 0.00000 -0.02520 0.31101 0.17956 0.02803
|
|
211 6PX 0.00048 -0.00358 -0.00023 -0.00081 -0.00264
|
|
212 6PY -0.00083 -0.00207 -0.00081 0.00071 -0.00152
|
|
213 6PZ 0.00000 -0.00550 -0.00407 -0.00235 -0.00083
|
|
214 7PX -0.00188 0.01153 -0.01111 -0.00673 0.00699
|
|
215 7PY 0.00326 0.00666 -0.00673 -0.00334 0.00404
|
|
216 7PZ 0.00000 0.03550 0.02536 0.01464 -0.00885
|
|
217 8PX 0.02039 0.36760 0.48789 0.40207 0.20585
|
|
218 8PY -0.03531 0.21223 0.40207 0.02363 0.11885
|
|
219 8PZ 0.00000 -0.37532 -0.07087 -0.04091 0.29037
|
|
220 9PX -0.19406 0.06697 0.62937 0.35241 -0.65682
|
|
221 9PY 0.33613 0.03866 0.35241 0.22243 -0.37921
|
|
222 9PZ 0.00000 -0.87665 -0.38915 -0.22467 0.11791
|
|
223 10D 0 0.00000 0.01066 0.03002 0.01733 -0.01521
|
|
224 10D+1 -0.00921 0.00918 0.00312 -0.00887 -0.01986
|
|
225 10D-1 0.01596 0.00530 -0.00887 0.01336 -0.01146
|
|
226 10D+2 0.01175 -0.01110 0.00722 -0.01231 -0.00346
|
|
227 10D-2 -0.00678 -0.01923 -0.00398 0.00722 -0.00599
|
|
228 11D 0 0.00000 -0.05876 -0.15777 -0.09109 0.08079
|
|
229 11D+1 0.04805 -0.03576 -0.01020 0.05150 0.11717
|
|
230 11D-1 -0.08322 -0.02065 0.05150 -0.06966 0.06765
|
|
231 11D+2 -0.06512 0.06379 -0.02764 0.06905 0.02972
|
|
232 11D-2 0.03760 0.11049 0.03713 -0.02764 0.05147
|
|
233 12D 0 0.00000 -0.20718 -0.34917 -0.20159 0.04801
|
|
234 12D+1 0.00286 -0.41656 -0.08240 -0.03053 0.05311
|
|
235 12D-1 -0.00495 -0.24050 -0.03053 -0.04715 0.03066
|
|
236 12D+2 0.01857 0.03402 -0.02012 0.10970 -0.13927
|
|
237 12D-2 -0.01072 0.05893 0.08647 -0.02012 -0.24122
|
|
238 13F 0 0.00000 -0.04189 0.00988 0.00571 -0.01124
|
|
239 13F+1 -0.03826 0.02069 0.01487 0.02801 -0.00752
|
|
240 13F-1 0.06628 0.01194 0.02801 -0.01747 -0.00434
|
|
241 13F+2 0.00291 -0.01545 0.01280 -0.02310 -0.01547
|
|
242 13F-2 -0.00168 -0.02675 -0.00832 0.01280 -0.02680
|
|
243 13F+3 -0.00675 0.00000 -0.00116 0.00201 0.00000
|
|
244 13F-3 0.00000 -0.01175 0.00859 0.00496 0.00063
|
|
245 14F 0 0.00000 0.32424 -0.09374 -0.05412 0.04663
|
|
246 14F+1 0.27807 -0.18508 -0.15910 -0.24465 0.07817
|
|
247 14F-1 -0.48163 -0.10685 -0.24465 0.12340 0.04513
|
|
248 14F+2 -0.00578 0.10135 -0.10091 0.18982 0.13075
|
|
249 14F-2 0.00334 0.17554 0.07329 -0.10091 0.22646
|
|
250 14F+3 0.04695 0.00000 -0.00873 0.01512 0.00000
|
|
251 14F-3 0.00000 0.11598 -0.04432 -0.02559 -0.01124
|
|
252 15G 0 0.00000 0.00147 0.00225 0.00130 -0.00019
|
|
253 15G+1 -0.00016 0.00063 -0.00393 -0.00313 -0.00572
|
|
254 15G-1 0.00028 0.00036 -0.00313 -0.00031 -0.00330
|
|
255 15G+2 -0.00129 -0.00128 0.00087 -0.00356 -0.00119
|
|
256 15G-2 0.00074 -0.00221 -0.00255 0.00087 -0.00206
|
|
257 15G+3 -0.00034 0.00000 -0.00009 0.00016 0.00000
|
|
258 15G-3 0.00000 -0.00092 0.00289 0.00167 -0.00135
|
|
259 15G+4 0.00341 -0.00057 -0.00117 0.00193 0.00166
|
|
260 15G-4 0.00197 0.00098 -0.00058 0.00117 -0.00287
|
|
121 122 123 124 125
|
|
(E)--V (E)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 4.03481 4.03481 4.13278 4.18897 4.20283
|
|
1 1 Si 1S 0.00000 0.00000 -0.05779 0.00000 0.02742
|
|
2 2S 0.00000 0.00000 0.01201 0.00000 -0.01133
|
|
3 3S 0.00000 0.00000 -0.63682 0.00000 0.33500
|
|
4 4S 0.00000 0.00000 -0.73683 0.00000 0.60340
|
|
5 5S 0.00000 0.00000 -1.29210 0.00000 -2.03811
|
|
6 6S 0.00000 0.00000 -1.75441 0.00000 10.03990
|
|
7 7S 0.00000 0.00000 0.35079 0.00000 2.73864
|
|
8 8PX -0.01468 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 -0.01468 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.01283 0.00000 -0.00186
|
|
11 9PX -0.30748 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 -0.30748 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 -0.02368 0.00000 0.12982
|
|
14 10PX -1.27395 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 -1.27395 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 -0.12638 0.00000 0.46915
|
|
17 11PX 2.94353 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 2.94353 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.74131 0.00000 -1.12442
|
|
20 12PX 3.01049 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 3.01049 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.55995 0.00000 -2.59404
|
|
23 13PX 0.20616 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.20616 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 -0.08348 0.00000 -0.22845
|
|
26 14D 0 0.00000 0.00000 -0.26187 0.00000 -1.16802
|
|
27 14D+1 -0.31732 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 -0.31732 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 -0.91476 0.00000 0.00000 0.00000
|
|
30 14D-2 -0.91476 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.72481 0.00000 -0.23410
|
|
32 15D+1 -1.02331 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 -1.02331 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 -2.06936 0.00000 0.00000 0.00000
|
|
35 15D-2 -2.06936 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.41101 0.00000 -0.03057
|
|
37 16D+1 0.04829 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.04829 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.25446 0.00000 0.00000 0.00000
|
|
40 16D-2 0.25446 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.08137 0.00000 -0.02304
|
|
42 17D+1 -0.01489 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 -0.01489 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.03265 0.00000 0.00000 0.00000
|
|
45 17D-2 0.03265 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.23292 0.00000 0.66502
|
|
47 18F+1 -0.58010 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 -0.58010 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 -0.02329 0.00000 0.00000 0.00000
|
|
50 18F-2 -0.02329 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 -0.66343 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.33297 0.00000 -1.26840
|
|
53 19F 0 0.00000 0.00000 0.05514 0.00000 -0.25604
|
|
54 19F+1 -0.00501 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 -0.00501 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.67079 0.00000 0.00000 0.00000
|
|
57 19F-2 0.67079 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 1.48707 0.00000
|
|
59 19F-3 0.00000 0.00000 -1.54526 0.00000 1.14000
|
|
60 20F 0 0.00000 0.00000 -0.01410 0.00000 0.35483
|
|
61 20F+1 -0.41318 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 -0.41318 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 -0.17589 0.00000 0.00000 0.00000
|
|
64 20F-2 -0.17589 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 -0.67821 0.00000
|
|
66 20F-3 0.00000 0.00000 0.73644 0.00000 -0.55045
|
|
67 21G 0 0.00000 0.00000 0.47645 0.00000 -0.04594
|
|
68 21G+1 0.22911 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.22911 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.64865 0.00000 0.00000 0.00000
|
|
71 21G-2 0.64865 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.74498 0.00000
|
|
73 21G-3 0.00000 0.00000 1.22456 0.00000 0.27253
|
|
74 21G+4 0.00000 0.91781 0.00000 0.00000 0.00000
|
|
75 21G-4 -0.91781 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.06538 0.00000 -0.40903
|
|
77 22G+1 -0.04112 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 -0.04112 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 -0.51468 0.00000 0.00000 0.00000
|
|
80 22G-2 -0.51468 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 -1.07747 0.00000
|
|
82 22G-3 0.00000 0.00000 -0.87224 0.00000 -0.77242
|
|
83 22G+4 0.00000 -0.56872 0.00000 0.00000 0.00000
|
|
84 22G-4 0.56872 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 -0.26647 0.00000 0.32186
|
|
86 23H+1 0.31652 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.31652 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 -0.14293 0.00000 0.00000 0.00000
|
|
89 23H-2 -0.14293 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.64160 0.00000
|
|
91 23H-3 0.00000 0.00000 0.11762 0.00000 -0.16732
|
|
92 23H+4 0.00000 -0.41341 0.00000 0.00000 0.00000
|
|
93 23H-4 0.41341 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 -0.23922 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.23922 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 -0.00230 0.00514 0.00000 -0.00083
|
|
97 2S 0.00000 0.51109 -0.05540 0.00000 0.77809
|
|
98 3S 0.00000 -2.70308 -1.55892 0.00000 -0.55457
|
|
99 4S 0.00000 -2.41265 1.94620 0.00000 -4.32286
|
|
100 5S 0.00000 -0.40462 -0.24074 0.00000 -0.52010
|
|
101 6PX 0.00792 0.00000 0.00000 0.01136 0.00000
|
|
102 6PY 0.00000 -0.00691 -0.01511 0.00000 -0.01490
|
|
103 6PZ 0.00000 0.00381 -0.00357 0.00000 0.00284
|
|
104 7PX -0.04108 0.00000 0.00000 -0.06295 0.00000
|
|
105 7PY 0.00000 0.03027 0.09726 0.00000 0.13004
|
|
106 7PZ 0.00000 -0.01369 0.01598 0.00000 -0.03091
|
|
107 8PX -0.02018 0.00000 0.00000 0.34410 0.00000
|
|
108 8PY 0.00000 0.85258 0.12103 0.00000 -0.29394
|
|
109 8PZ 0.00000 -0.38694 -0.24028 0.00000 0.28344
|
|
110 9PX -0.13002 0.00000 0.00000 -0.18461 0.00000
|
|
111 9PY 0.00000 1.02989 -1.20654 0.00000 2.03447
|
|
112 9PZ 0.00000 -0.90784 0.08827 0.00000 -0.50760
|
|
113 10D 0 0.00000 0.00833 0.00028 0.00000 -0.00313
|
|
114 10D+1 0.00907 0.00000 0.00000 0.01005 0.00000
|
|
115 10D-1 0.00000 -0.02095 0.01783 0.00000 0.01451
|
|
116 10D+2 0.00000 -0.00817 -0.01961 0.00000 0.02670
|
|
117 10D-2 -0.03152 0.00000 0.00000 -0.02383 0.00000
|
|
118 11D 0 0.00000 -0.03720 0.02066 0.00000 0.01233
|
|
119 11D+1 -0.05751 0.00000 0.00000 -0.07514 0.00000
|
|
120 11D-1 0.00000 0.13047 -0.09086 0.00000 -0.08423
|
|
121 11D+2 0.00000 0.05288 0.14248 0.00000 -0.16209
|
|
122 11D-2 0.17861 0.00000 0.00000 0.15353 0.00000
|
|
123 12D 0 0.00000 0.04451 -0.32688 0.00000 0.23804
|
|
124 12D+1 0.09047 0.00000 0.00000 0.38534 0.00000
|
|
125 12D-1 0.00000 0.28094 0.04634 0.00000 0.06314
|
|
126 12D+2 0.00000 0.41520 -0.40052 0.00000 0.43865
|
|
127 12D-2 -0.07935 0.00000 0.00000 -0.26337 0.00000
|
|
128 13F 0 0.00000 -0.03332 -0.02629 0.00000 0.01314
|
|
129 13F+1 0.00355 0.00000 0.00000 0.01264 0.00000
|
|
130 13F-1 0.00000 -0.02456 -0.00217 0.00000 0.01426
|
|
131 13F+2 0.00000 0.01459 0.04317 0.00000 -0.00965
|
|
132 13F-2 0.00321 0.00000 0.00000 0.00399 0.00000
|
|
133 13F+3 -0.03628 0.00000 0.00000 -0.01909 0.00000
|
|
134 13F-3 0.00000 0.02132 0.02208 0.00000 -0.02101
|
|
135 14F 0 0.00000 0.26121 0.19779 0.00000 -0.12300
|
|
136 14F+1 -0.02778 0.00000 0.00000 -0.07382 0.00000
|
|
137 14F-1 0.00000 0.18233 0.04229 0.00000 -0.11142
|
|
138 14F+2 0.00000 -0.06276 -0.33986 0.00000 0.02959
|
|
139 14F-2 -0.03248 0.00000 0.00000 -0.06921 0.00000
|
|
140 14F+3 0.28834 0.00000 0.00000 0.13569 0.00000
|
|
141 14F-3 0.00000 -0.20777 -0.15945 0.00000 0.19866
|
|
142 15G 0 0.00000 -0.00279 0.00534 0.00000 0.00123
|
|
143 15G+1 -0.00408 0.00000 0.00000 -0.00139 0.00000
|
|
144 15G-1 0.00000 0.00002 -0.00013 0.00000 0.00108
|
|
145 15G+2 0.00000 -0.00269 0.00541 0.00000 -0.00077
|
|
146 15G-2 -0.00056 0.00000 0.00000 -0.00718 0.00000
|
|
147 15G+3 -0.00500 0.00000 0.00000 -0.01232 0.00000
|
|
148 15G-3 0.00000 -0.00403 0.00014 0.00000 0.00450
|
|
149 15G+4 0.00000 -0.00790 0.00387 0.00000 -0.00312
|
|
150 15G-4 0.00238 0.00000 0.00000 0.00514 0.00000
|
|
151 3 H 1S -0.00199 0.00115 0.00514 0.00000 -0.00083
|
|
152 2S 0.44262 -0.25555 -0.05540 0.00000 0.77809
|
|
153 3S -2.34094 1.35154 -1.55892 0.00000 -0.55457
|
|
154 4S -2.08942 1.20633 1.94620 0.00000 -4.32286
|
|
155 5S -0.35041 0.20231 -0.24074 0.00000 -0.52010
|
|
156 6PX -0.00321 0.00642 -0.01308 -0.00568 -0.01291
|
|
157 6PY 0.00642 0.00421 0.00755 -0.00984 0.00745
|
|
158 6PZ 0.00330 -0.00191 -0.00357 0.00000 0.00284
|
|
159 7PX 0.01244 -0.03090 0.08423 0.03147 0.11262
|
|
160 7PY -0.03090 -0.02324 -0.04863 0.05451 -0.06502
|
|
161 7PZ -0.01185 0.00684 0.01598 0.00000 -0.03091
|
|
162 8PX 0.63439 -0.37792 0.10482 -0.17205 -0.25456
|
|
163 8PY -0.37792 0.19801 -0.06052 -0.29800 0.14697
|
|
164 8PZ -0.33510 0.19347 -0.24028 0.00000 0.28344
|
|
165 9PX 0.73992 -0.50226 -1.04489 0.09231 1.76190
|
|
166 9PY -0.50226 0.15996 0.60327 0.15988 -1.01723
|
|
167 9PZ -0.78621 0.45392 0.08827 0.00000 -0.50760
|
|
168 10D 0 0.00721 -0.00416 0.00028 0.00000 -0.00313
|
|
169 10D+1 -0.01344 0.01300 0.01544 -0.00503 0.01257
|
|
170 10D-1 0.01300 0.00157 -0.00891 -0.00870 -0.00726
|
|
171 10D+2 -0.01011 -0.02568 0.00980 0.02064 -0.01335
|
|
172 10D-2 -0.01401 -0.01011 -0.01698 0.01192 0.02312
|
|
173 11D 0 -0.03221 0.01860 0.02066 0.00000 0.01233
|
|
174 11D+1 0.08347 -0.08140 -0.07868 0.03757 -0.07295
|
|
175 11D-1 -0.08140 -0.01052 0.04543 0.06507 0.04211
|
|
176 11D+2 0.05444 0.14717 -0.07124 -0.13296 0.08104
|
|
177 11D-2 0.08431 0.05444 0.12339 -0.07677 -0.14037
|
|
178 12D 0 0.03855 -0.02226 -0.32688 0.00000 0.23804
|
|
179 12D+1 0.23332 -0.08248 0.04013 -0.19267 0.05468
|
|
180 12D-1 -0.08248 0.13809 -0.02317 -0.33371 -0.03157
|
|
181 12D+2 -0.21415 0.04429 0.20026 0.22808 -0.21932
|
|
182 12D-2 0.29156 -0.21415 -0.34686 0.13168 0.37988
|
|
183 13F 0 -0.02886 0.01666 -0.02629 0.00000 0.01314
|
|
184 13F+1 -0.01753 0.01217 -0.00188 -0.00632 0.01235
|
|
185 13F-1 0.01217 -0.00348 0.00109 -0.01094 -0.00713
|
|
186 13F+2 -0.00493 0.00606 -0.02158 -0.00346 0.00482
|
|
187 13F-2 0.01175 -0.00493 0.03738 -0.00200 -0.00836
|
|
188 13F+3 0.01814 0.03142 0.00000 -0.01909 0.00000
|
|
189 13F-3 0.01846 -0.01066 0.02208 0.00000 -0.02101
|
|
190 14F 0 0.22621 -0.13060 0.19779 0.00000 -0.12300
|
|
191 14F+1 0.12980 -0.09098 0.03663 0.03691 -0.09650
|
|
192 14F-1 -0.09098 0.02475 -0.02115 0.06393 0.05571
|
|
193 14F+2 0.01311 -0.04005 0.16993 0.05993 -0.01479
|
|
194 14F-2 -0.05519 0.01311 -0.29432 0.03460 0.02562
|
|
195 14F+3 -0.14417 -0.24971 0.00000 0.13569 0.00000
|
|
196 14F-3 -0.17993 0.10388 -0.15945 0.00000 0.19866
|
|
197 15G 0 -0.00241 0.00139 0.00534 0.00000 0.00123
|
|
198 15G+1 -0.00101 -0.00177 -0.00011 0.00070 0.00094
|
|
199 15G-1 -0.00177 -0.00306 0.00006 0.00121 -0.00054
|
|
200 15G+2 0.00092 -0.00109 -0.00270 0.00622 0.00039
|
|
201 15G-2 -0.00215 0.00092 0.00468 0.00359 -0.00067
|
|
202 15G+3 0.00250 0.00433 0.00000 -0.01232 0.00000
|
|
203 15G-3 -0.00349 0.00202 0.00014 0.00000 0.00450
|
|
204 15G+4 0.00239 -0.00376 -0.00194 0.00445 0.00156
|
|
205 15G-4 0.00652 -0.00239 -0.00335 -0.00257 0.00270
|
|
206 4 H 1S 0.00199 0.00115 0.00514 0.00000 -0.00083
|
|
207 2S -0.44262 -0.25555 -0.05540 0.00000 0.77809
|
|
208 3S 2.34094 1.35154 -1.55892 0.00000 -0.55457
|
|
209 4S 2.08942 1.20633 1.94620 0.00000 -4.32286
|
|
210 5S 0.35041 0.20231 -0.24074 0.00000 -0.52010
|
|
211 6PX -0.00321 -0.00642 0.01308 -0.00568 0.01291
|
|
212 6PY -0.00642 0.00421 0.00755 0.00984 0.00745
|
|
213 6PZ -0.00330 -0.00191 -0.00357 0.00000 0.00284
|
|
214 7PX 0.01244 0.03090 -0.08423 0.03147 -0.11262
|
|
215 7PY 0.03090 -0.02324 -0.04863 -0.05451 -0.06502
|
|
216 7PZ 0.01185 0.00684 0.01598 0.00000 -0.03091
|
|
217 8PX 0.63439 0.37792 -0.10482 -0.17205 0.25456
|
|
218 8PY 0.37792 0.19801 -0.06052 0.29800 0.14697
|
|
219 8PZ 0.33510 0.19347 -0.24028 0.00000 0.28344
|
|
220 9PX 0.73992 0.50226 1.04489 0.09231 -1.76190
|
|
221 9PY 0.50226 0.15996 0.60327 -0.15988 -1.01723
|
|
222 9PZ 0.78621 0.45392 0.08827 0.00000 -0.50760
|
|
223 10D 0 -0.00721 -0.00416 0.00028 0.00000 -0.00313
|
|
224 10D+1 -0.01344 -0.01300 -0.01544 -0.00503 -0.01257
|
|
225 10D-1 -0.01300 0.00157 -0.00891 0.00870 -0.00726
|
|
226 10D+2 0.01011 -0.02568 0.00980 -0.02064 -0.01335
|
|
227 10D-2 -0.01401 0.01011 0.01698 0.01192 -0.02312
|
|
228 11D 0 0.03221 0.01860 0.02066 0.00000 0.01233
|
|
229 11D+1 0.08347 0.08140 0.07868 0.03757 0.07295
|
|
230 11D-1 0.08140 -0.01052 0.04543 -0.06507 0.04211
|
|
231 11D+2 -0.05444 0.14717 -0.07124 0.13296 0.08104
|
|
232 11D-2 0.08431 -0.05444 -0.12339 -0.07677 0.14037
|
|
233 12D 0 -0.03855 -0.02226 -0.32688 0.00000 0.23804
|
|
234 12D+1 0.23332 0.08248 -0.04013 -0.19267 -0.05468
|
|
235 12D-1 0.08248 0.13809 -0.02317 0.33371 -0.03157
|
|
236 12D+2 0.21415 0.04429 0.20026 -0.22808 -0.21932
|
|
237 12D-2 0.29156 0.21415 0.34686 0.13168 -0.37988
|
|
238 13F 0 0.02886 0.01666 -0.02629 0.00000 0.01314
|
|
239 13F+1 -0.01753 -0.01217 0.00188 -0.00632 -0.01235
|
|
240 13F-1 -0.01217 -0.00348 0.00109 0.01094 -0.00713
|
|
241 13F+2 0.00493 0.00606 -0.02158 0.00346 0.00482
|
|
242 13F-2 0.01175 0.00493 -0.03738 -0.00200 0.00836
|
|
243 13F+3 0.01814 -0.03142 0.00000 -0.01909 0.00000
|
|
244 13F-3 -0.01846 -0.01066 0.02208 0.00000 -0.02101
|
|
245 14F 0 -0.22621 -0.13060 0.19779 0.00000 -0.12300
|
|
246 14F+1 0.12980 0.09098 -0.03663 0.03691 0.09650
|
|
247 14F-1 0.09098 0.02475 -0.02115 -0.06393 0.05571
|
|
248 14F+2 -0.01311 -0.04005 0.16993 -0.05993 -0.01479
|
|
249 14F-2 -0.05519 -0.01311 0.29432 0.03460 -0.02562
|
|
250 14F+3 -0.14417 0.24971 0.00000 0.13569 0.00000
|
|
251 14F-3 0.17993 0.10388 -0.15945 0.00000 0.19866
|
|
252 15G 0 0.00241 0.00139 0.00534 0.00000 0.00123
|
|
253 15G+1 -0.00101 0.00177 0.00011 0.00070 -0.00094
|
|
254 15G-1 0.00177 -0.00306 0.00006 -0.00121 -0.00054
|
|
255 15G+2 -0.00092 -0.00109 -0.00270 -0.00622 0.00039
|
|
256 15G-2 -0.00215 -0.00092 -0.00468 0.00359 0.00067
|
|
257 15G+3 0.00250 -0.00433 0.00000 -0.01232 0.00000
|
|
258 15G-3 0.00349 0.00202 0.00014 0.00000 0.00450
|
|
259 15G+4 -0.00239 -0.00376 -0.00194 -0.00445 0.00156
|
|
260 15G-4 0.00652 0.00239 0.00335 -0.00257 -0.00270
|
|
126 127 128 129 130
|
|
(E)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 4.22595 4.22595 4.30448 4.30448 4.35230
|
|
1 1 Si 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX -0.00697 0.00000 0.00000 0.00443 0.05318
|
|
9 8PY 0.00000 0.00697 0.00443 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX -0.03034 0.00000 0.00000 0.00160 -0.27510
|
|
12 9PY 0.00000 0.03034 0.00160 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX -0.11642 0.00000 0.00000 0.00898 -1.05269
|
|
15 10PY 0.00000 0.11642 0.00898 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.49829 0.00000 0.00000 -0.05711 0.75541
|
|
18 11PY 0.00000 -0.49829 -0.05711 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 2.01226 0.00000 0.00000 0.39310 -1.15226
|
|
21 12PY 0.00000 -2.01226 0.39310 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.18966 0.00000 0.00000 -0.01485 -0.39397
|
|
24 13PY 0.00000 -0.18966 -0.01485 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 -0.59528 0.00000 0.00000 0.31973 0.50348
|
|
28 14D-1 0.00000 0.59528 0.31973 0.00000 0.00000
|
|
29 14D+2 0.00000 0.69116 -0.13933 0.00000 0.00000
|
|
30 14D-2 -0.69116 0.00000 0.00000 -0.13933 0.71181
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 -1.09049 0.00000 0.00000 1.96469 0.01231
|
|
33 15D-1 0.00000 1.09049 1.96469 0.00000 0.00000
|
|
34 15D+2 0.00000 -0.05004 0.45535 0.00000 0.00000
|
|
35 15D-2 0.05004 0.00000 0.00000 0.45535 -0.89649
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.19380 0.00000 0.00000 -0.43270 0.07674
|
|
38 16D-1 0.00000 -0.19380 -0.43270 0.00000 0.00000
|
|
39 16D+2 0.00000 0.06061 -0.02276 0.00000 0.00000
|
|
40 16D-2 -0.06061 0.00000 0.00000 -0.02276 0.20801
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 -0.00884 0.00000 0.00000 -0.10504 0.09548
|
|
43 17D-1 0.00000 0.00884 -0.10504 0.00000 0.00000
|
|
44 17D+2 0.00000 0.01551 0.06798 0.00000 0.00000
|
|
45 17D-2 -0.01551 0.00000 0.00000 0.06798 -0.03424
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 -0.15738 0.00000 0.00000 -0.11676 -0.06801
|
|
48 18F-1 0.00000 0.15738 -0.11676 0.00000 0.00000
|
|
49 18F+2 0.00000 -0.39965 -0.01323 0.00000 0.00000
|
|
50 18F-2 0.39965 0.00000 0.00000 -0.01323 -0.42619
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.76198 0.00000 0.00000 -1.57560 -0.86799
|
|
55 19F-1 0.00000 -0.76198 -1.57560 0.00000 0.00000
|
|
56 19F+2 0.00000 -0.01887 -1.64673 0.00000 0.00000
|
|
57 19F-2 0.01887 0.00000 0.00000 -1.64673 0.61049
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 -0.11242 0.00000 0.00000 0.46165 0.06865
|
|
62 20F-1 0.00000 0.11242 0.46165 0.00000 0.00000
|
|
63 20F+2 0.00000 -0.09887 0.21050 0.00000 0.00000
|
|
64 20F-2 0.09887 0.00000 0.00000 0.21050 -0.09947
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.30922 0.00000 0.00000 -0.23661 0.35671
|
|
69 21G-1 0.00000 -0.30922 -0.23661 0.00000 0.00000
|
|
70 21G+2 0.00000 0.01304 0.60708 0.00000 0.00000
|
|
71 21G-2 -0.01304 0.00000 0.00000 0.60708 0.46840
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.05116 0.22915 0.00000 0.00000
|
|
75 21G-4 0.05116 0.00000 0.00000 -0.22915 -0.84680
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 -0.44409 0.00000 0.00000 -0.18916 0.09658
|
|
78 22G-1 0.00000 0.44409 -0.18916 0.00000 0.00000
|
|
79 22G+2 0.00000 0.18843 0.49936 0.00000 0.00000
|
|
80 22G-2 -0.18843 0.00000 0.00000 0.49936 -0.05238
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 -0.04365 0.25474 0.00000 0.00000
|
|
84 22G-4 -0.04365 0.00000 0.00000 -0.25474 -0.15951
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 -0.49200 0.00000 0.00000 0.92272 0.17984
|
|
87 23H-1 0.00000 0.49200 0.92272 0.00000 0.00000
|
|
88 23H+2 0.00000 0.32168 -0.03220 0.00000 0.00000
|
|
89 23H-2 -0.32168 0.00000 0.00000 -0.03220 -0.70541
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 -0.17965 0.09367 0.00000 0.00000
|
|
93 23H-4 -0.17965 0.00000 0.00000 -0.09367 0.57322
|
|
94 23H+5 0.41783 0.00000 0.00000 0.17085 -0.27157
|
|
95 23H-5 0.00000 0.41783 -0.17085 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00209 0.00234 0.00000 0.00000
|
|
97 2S 0.00000 -0.41045 -0.07457 0.00000 0.00000
|
|
98 3S 0.00000 0.44367 0.82803 0.00000 0.00000
|
|
99 4S 0.00000 2.26103 -0.20936 0.00000 0.00000
|
|
100 5S 0.00000 0.25270 0.04318 0.00000 0.00000
|
|
101 6PX 0.00205 0.00000 0.00000 0.00090 -0.01640
|
|
102 6PY 0.00000 0.00538 -0.01038 0.00000 0.00000
|
|
103 6PZ 0.00000 -0.01155 -0.02623 0.00000 0.00000
|
|
104 7PX -0.01036 0.00000 0.00000 -0.00947 0.09320
|
|
105 7PY 0.00000 -0.05427 0.06761 0.00000 0.00000
|
|
106 7PZ 0.00000 0.08203 0.15099 0.00000 0.00000
|
|
107 8PX -0.09178 0.00000 0.00000 -0.28916 -0.25273
|
|
108 8PY 0.00000 -0.03322 -0.79066 0.00000 0.00000
|
|
109 8PZ 0.00000 -0.48824 -1.14323 0.00000 0.00000
|
|
110 9PX -0.05979 0.00000 0.00000 -0.23784 -0.20098
|
|
111 9PY 0.00000 -1.09674 -0.33436 0.00000 0.00000
|
|
112 9PZ 0.00000 -0.09371 -1.03865 0.00000 0.00000
|
|
113 10D 0 0.00000 -0.01997 -0.01916 0.00000 0.00000
|
|
114 10D+1 -0.02616 0.00000 0.00000 -0.01233 0.01447
|
|
115 10D-1 0.00000 -0.01257 0.04204 0.00000 0.00000
|
|
116 10D+2 0.00000 0.00443 -0.01297 0.00000 0.00000
|
|
117 10D-2 -0.01385 0.00000 0.00000 -0.00771 0.04674
|
|
118 11D 0 0.00000 0.12915 0.13174 0.00000 0.00000
|
|
119 11D+1 0.14404 0.00000 0.00000 0.07719 -0.08025
|
|
120 11D-1 0.00000 0.05760 -0.29015 0.00000 0.00000
|
|
121 11D+2 0.00000 -0.01796 0.08120 0.00000 0.00000
|
|
122 11D-2 0.07440 0.00000 0.00000 0.03109 -0.27536
|
|
123 12D 0 0.00000 -0.47693 -0.67573 0.00000 0.00000
|
|
124 12D+1 -0.04569 0.00000 0.00000 -0.12889 -0.00652
|
|
125 12D-1 0.00000 0.23185 1.11816 0.00000 0.00000
|
|
126 12D+2 0.00000 -0.21490 -0.47544 0.00000 0.00000
|
|
127 12D-2 0.11576 0.00000 0.00000 0.32281 0.14895
|
|
128 13F 0 0.00000 -0.03764 -0.02438 0.00000 0.00000
|
|
129 13F+1 0.05786 0.00000 0.00000 0.01945 0.05456
|
|
130 13F-1 0.00000 -0.00353 -0.00456 0.00000 0.00000
|
|
131 13F+2 0.00000 0.01728 0.03208 0.00000 0.00000
|
|
132 13F-2 0.04724 0.00000 0.00000 0.01866 0.00323
|
|
133 13F+3 -0.03440 0.00000 0.00000 -0.03566 0.01552
|
|
134 13F-3 0.00000 -0.00296 0.01510 0.00000 0.00000
|
|
135 14F 0 0.00000 0.31537 0.21455 0.00000 0.00000
|
|
136 14F+1 -0.43014 0.00000 0.00000 -0.14820 -0.43997
|
|
137 14F-1 0.00000 0.07036 0.11060 0.00000 0.00000
|
|
138 14F+2 0.00000 -0.08308 -0.20061 0.00000 0.00000
|
|
139 14F-2 -0.37180 0.00000 0.00000 -0.13137 -0.03090
|
|
140 14F+3 0.29009 0.00000 0.00000 0.29536 -0.14657
|
|
141 14F-3 0.00000 0.01670 -0.06994 0.00000 0.00000
|
|
142 15G 0 0.00000 0.00611 0.00962 0.00000 0.00000
|
|
143 15G+1 0.00410 0.00000 0.00000 0.00137 -0.00107
|
|
144 15G-1 0.00000 0.00409 -0.00532 0.00000 0.00000
|
|
145 15G+2 0.00000 0.00690 0.01374 0.00000 0.00000
|
|
146 15G-2 -0.00167 0.00000 0.00000 0.00023 -0.00578
|
|
147 15G+3 0.00298 0.00000 0.00000 0.00718 -0.00013
|
|
148 15G-3 0.00000 -0.00530 -0.00825 0.00000 0.00000
|
|
149 15G+4 0.00000 -0.00386 0.00768 0.00000 0.00000
|
|
150 15G-4 -0.00009 0.00000 0.00000 0.00214 -0.00222
|
|
151 3 H 1S -0.00181 -0.00104 -0.00117 0.00203 0.00239
|
|
152 2S 0.35546 0.20522 0.03728 -0.06458 -0.80426
|
|
153 3S -0.38423 -0.22183 -0.41401 0.71709 -1.01876
|
|
154 4S -1.95811 -1.13052 0.10468 -0.18131 2.38483
|
|
155 5S -0.21884 -0.12635 -0.02159 0.03740 0.40488
|
|
156 6PX -0.00352 -0.00322 0.00488 -0.00756 0.01644
|
|
157 6PY 0.00322 -0.00020 -0.00192 0.00488 -0.01896
|
|
158 6PZ 0.01000 0.00577 0.01311 -0.02271 -0.00317
|
|
159 7PX 0.03811 0.02799 -0.03338 0.04834 -0.16656
|
|
160 7PY -0.02799 -0.00580 0.00980 -0.03338 0.14997
|
|
161 7PZ -0.07104 -0.04102 -0.07549 0.13076 0.04001
|
|
162 8PX 0.00197 0.05413 0.21716 -0.66529 0.72097
|
|
163 8PY -0.05413 0.06053 -0.41453 0.21716 -0.56216
|
|
164 8PZ 0.42283 0.24412 0.57162 -0.99007 -0.53261
|
|
165 9PX 0.80761 0.50079 0.04179 -0.31023 -1.42720
|
|
166 9PY -0.50079 -0.22934 -0.26197 0.04179 0.70796
|
|
167 9PZ 0.08116 0.04686 0.51932 -0.89950 0.00539
|
|
168 10D 0 0.01729 0.00998 0.00958 -0.01660 -0.00370
|
|
169 10D+1 0.00289 0.01677 -0.02354 0.02844 -0.01383
|
|
170 10D-1 -0.01677 0.01648 0.00126 -0.02354 0.01634
|
|
171 10D+2 -0.00408 0.01150 -0.00902 0.00228 0.03346
|
|
172 10D-2 -0.00678 0.00408 0.00228 -0.01165 -0.01122
|
|
173 11D 0 -0.11185 -0.06458 -0.06587 0.11409 0.03507
|
|
174 11D+1 -0.00719 -0.08731 0.15906 -0.19832 0.08699
|
|
175 11D-1 0.08731 -0.09363 -0.01465 0.15906 -0.09656
|
|
176 11D+2 0.02444 -0.06029 0.04362 -0.02170 -0.20789
|
|
177 11D-2 0.03207 -0.02444 -0.02170 0.06868 0.08472
|
|
178 12D 0 0.41304 0.23847 0.33787 -0.58520 -0.24966
|
|
179 12D+1 -0.18531 -0.08061 -0.53999 0.80640 0.09662
|
|
180 12D-1 0.08061 0.09223 0.18287 -0.53999 -0.05955
|
|
181 12D+2 -0.04293 -0.14054 0.12325 0.34565 0.23738
|
|
182 12D-2 0.19011 0.04293 0.34565 -0.27587 -0.26221
|
|
183 13F 0 0.03260 0.01882 0.01219 -0.02112 -0.00665
|
|
184 13F+1 0.01711 -0.02353 0.01039 0.00144 0.00221
|
|
185 13F-1 0.02353 -0.04428 0.01345 0.01039 0.03022
|
|
186 13F+2 0.02794 -0.03111 0.02201 -0.00581 0.00456
|
|
187 13F-2 -0.00115 -0.02794 -0.00581 0.02872 -0.00466
|
|
188 13F+3 0.01720 -0.02979 0.03088 0.01783 -0.00776
|
|
189 13F-3 0.00257 0.00148 -0.00755 0.01308 -0.00242
|
|
190 14F 0 -0.27312 -0.15768 -0.10728 0.18581 0.09939
|
|
191 14F+1 -0.16030 0.15579 -0.11206 0.04590 -0.04393
|
|
192 14F-1 -0.15579 0.34020 -0.08350 -0.11206 -0.22865
|
|
193 14F+2 -0.19697 0.25808 -0.14868 0.02998 -0.07767
|
|
194 14F-2 -0.03064 0.19697 0.02998 -0.18330 0.10363
|
|
195 14F+3 -0.14504 0.25122 -0.25579 -0.14768 0.07328
|
|
196 14F-3 -0.01446 -0.00835 0.03497 -0.06057 -0.05946
|
|
197 15G 0 -0.00529 -0.00305 -0.00481 0.00833 -0.00101
|
|
198 15G+1 -0.00205 -0.00355 0.00290 -0.00365 -0.00567
|
|
199 15G-1 0.00355 -0.00205 -0.00030 0.00290 0.00265
|
|
200 15G+2 0.00227 0.00298 0.00360 -0.00585 -0.00230
|
|
201 15G-2 -0.00560 -0.00227 -0.00585 0.01036 -0.00180
|
|
202 15G+3 -0.00149 0.00258 -0.00622 -0.00359 0.00006
|
|
203 15G-3 0.00459 0.00265 0.00413 -0.00715 -0.00579
|
|
204 15G+4 -0.00163 -0.00103 0.00031 -0.00425 0.00313
|
|
205 15G-4 -0.00292 -0.00163 0.00425 -0.00523 0.00321
|
|
206 4 H 1S 0.00181 -0.00104 -0.00117 -0.00203 -0.00239
|
|
207 2S -0.35546 0.20522 0.03728 0.06458 0.80426
|
|
208 3S 0.38423 -0.22183 -0.41401 -0.71709 1.01876
|
|
209 4S 1.95811 -1.13052 0.10468 0.18131 -2.38483
|
|
210 5S 0.21884 -0.12635 -0.02159 -0.03740 -0.40488
|
|
211 6PX -0.00352 0.00322 -0.00488 -0.00756 0.01644
|
|
212 6PY -0.00322 -0.00020 -0.00192 -0.00488 0.01896
|
|
213 6PZ -0.01000 0.00577 0.01311 0.02271 0.00317
|
|
214 7PX 0.03811 -0.02799 0.03338 0.04834 -0.16656
|
|
215 7PY 0.02799 -0.00580 0.00980 0.03338 -0.14997
|
|
216 7PZ 0.07104 -0.04102 -0.07549 -0.13076 -0.04001
|
|
217 8PX 0.00197 -0.05413 -0.21716 -0.66529 0.72097
|
|
218 8PY 0.05413 0.06053 -0.41453 -0.21716 0.56216
|
|
219 8PZ -0.42283 0.24412 0.57162 0.99007 0.53261
|
|
220 9PX 0.80761 -0.50079 -0.04179 -0.31023 -1.42720
|
|
221 9PY 0.50079 -0.22934 -0.26197 -0.04179 -0.70796
|
|
222 9PZ -0.08116 0.04686 0.51932 0.89950 -0.00539
|
|
223 10D 0 -0.01729 0.00998 0.00958 0.01660 0.00370
|
|
224 10D+1 0.00289 -0.01677 0.02354 0.02844 -0.01383
|
|
225 10D-1 0.01677 0.01648 0.00126 0.02354 -0.01634
|
|
226 10D+2 0.00408 0.01150 -0.00902 -0.00228 -0.03346
|
|
227 10D-2 -0.00678 -0.00408 -0.00228 -0.01165 -0.01122
|
|
228 11D 0 0.11185 -0.06458 -0.06587 -0.11409 -0.03507
|
|
229 11D+1 -0.00719 0.08731 -0.15906 -0.19832 0.08699
|
|
230 11D-1 -0.08731 -0.09363 -0.01465 -0.15906 0.09656
|
|
231 11D+2 -0.02444 -0.06029 0.04362 0.02170 0.20789
|
|
232 11D-2 0.03207 0.02444 0.02170 0.06868 0.08472
|
|
233 12D 0 -0.41304 0.23847 0.33787 0.58520 0.24966
|
|
234 12D+1 -0.18531 0.08061 0.53999 0.80640 0.09662
|
|
235 12D-1 -0.08061 0.09223 0.18287 0.53999 0.05955
|
|
236 12D+2 0.04293 -0.14054 0.12325 -0.34565 -0.23738
|
|
237 12D-2 0.19011 -0.04293 -0.34565 -0.27587 -0.26221
|
|
238 13F 0 -0.03260 0.01882 0.01219 0.02112 0.00665
|
|
239 13F+1 0.01711 0.02353 -0.01039 0.00144 0.00221
|
|
240 13F-1 -0.02353 -0.04428 0.01345 -0.01039 -0.03022
|
|
241 13F+2 -0.02794 -0.03111 0.02201 0.00581 -0.00456
|
|
242 13F-2 -0.00115 0.02794 0.00581 0.02872 -0.00466
|
|
243 13F+3 0.01720 0.02979 -0.03088 0.01783 -0.00776
|
|
244 13F-3 -0.00257 0.00148 -0.00755 -0.01308 0.00242
|
|
245 14F 0 0.27312 -0.15768 -0.10728 -0.18581 -0.09939
|
|
246 14F+1 -0.16030 -0.15579 0.11206 0.04590 -0.04393
|
|
247 14F-1 0.15579 0.34020 -0.08350 0.11206 0.22865
|
|
248 14F+2 0.19697 0.25808 -0.14868 -0.02998 0.07767
|
|
249 14F-2 -0.03064 -0.19697 -0.02998 -0.18330 0.10363
|
|
250 14F+3 -0.14504 -0.25122 0.25579 -0.14768 0.07328
|
|
251 14F-3 0.01446 -0.00835 0.03497 0.06057 0.05946
|
|
252 15G 0 0.00529 -0.00305 -0.00481 -0.00833 0.00101
|
|
253 15G+1 -0.00205 0.00355 -0.00290 -0.00365 -0.00567
|
|
254 15G-1 -0.00355 -0.00205 -0.00030 -0.00290 -0.00265
|
|
255 15G+2 -0.00227 0.00298 0.00360 0.00585 0.00230
|
|
256 15G-2 -0.00560 0.00227 0.00585 0.01036 -0.00180
|
|
257 15G+3 -0.00149 -0.00258 0.00622 -0.00359 0.00006
|
|
258 15G-3 -0.00459 0.00265 0.00413 0.00715 0.00579
|
|
259 15G+4 0.00163 -0.00103 0.00031 0.00425 -0.00313
|
|
260 15G-4 -0.00292 0.00163 -0.00425 -0.00523 0.00321
|
|
131 132 133 134 135
|
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 4.35230 4.40835 4.49860 4.49860 4.76705
|
|
1 1 Si 1S 0.00000 -0.00503 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00260 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.05360 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.05997 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -1.91975 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 3.20062 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 -0.27973 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.02064 0.00000 0.00928
|
|
9 8PY 0.05318 0.00000 0.00000 -0.02064 0.00000
|
|
10 8PZ 0.00000 -0.06707 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 -0.17926 0.00000 0.43519
|
|
12 9PY -0.27510 0.00000 0.00000 0.17926 0.00000
|
|
13 9PZ 0.00000 0.45001 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 -0.75317 0.00000 2.41715
|
|
15 10PY -1.05269 0.00000 0.00000 0.75317 0.00000
|
|
16 10PZ 0.00000 1.71388 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 1.83074 0.00000 -8.70039
|
|
18 11PY 0.75541 0.00000 0.00000 -1.83074 0.00000
|
|
19 11PZ 0.00000 -2.27815 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 4.70525 0.00000 -10.46253
|
|
21 12PY -1.15226 0.00000 0.00000 -4.70525 0.00000
|
|
22 12PZ 0.00000 -2.26110 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.08308 0.00000 -0.16768
|
|
24 13PY -0.39397 0.00000 0.00000 -0.08308 0.00000
|
|
25 13PZ 0.00000 0.23309 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.10829 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 -1.11481 0.00000 1.68255
|
|
28 14D-1 0.50348 0.00000 0.00000 1.11481 0.00000
|
|
29 14D+2 0.71181 0.00000 0.00000 0.88874 0.00000
|
|
30 14D-2 0.00000 0.00000 -0.88874 0.00000 3.56758
|
|
31 15D 0 0.00000 1.09571 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 -1.41915 0.00000 1.96654
|
|
33 15D-1 0.01231 0.00000 0.00000 1.41915 0.00000
|
|
34 15D+2 -0.89649 0.00000 0.00000 -2.08405 0.00000
|
|
35 15D-2 0.00000 0.00000 2.08405 0.00000 8.94198
|
|
36 16D 0 0.00000 -0.16819 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.20845 0.00000 0.25323
|
|
38 16D-1 0.07674 0.00000 0.00000 -0.20845 0.00000
|
|
39 16D+2 0.20801 0.00000 0.00000 0.54300 0.00000
|
|
40 16D-2 0.00000 0.00000 -0.54300 0.00000 -0.60522
|
|
41 17D 0 0.00000 -0.04287 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.08558 0.00000 0.02970
|
|
43 17D-1 0.09548 0.00000 0.00000 -0.08558 0.00000
|
|
44 17D+2 -0.03424 0.00000 0.00000 0.13456 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.13456 0.00000 0.25524
|
|
46 18F 0 0.00000 0.31298 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 -0.23708 0.00000 0.56667
|
|
48 18F-1 -0.06801 0.00000 0.00000 0.23708 0.00000
|
|
49 18F+2 -0.42619 0.00000 0.00000 -0.50517 0.00000
|
|
50 18F-2 0.00000 0.00000 0.50517 0.00000 -0.94524
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.36238 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 1.68768 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.30789 0.00000 1.18875
|
|
55 19F-1 -0.86799 0.00000 0.00000 -0.30789 0.00000
|
|
56 19F+2 0.61049 0.00000 0.00000 1.25606 0.00000
|
|
57 19F-2 0.00000 0.00000 -1.25606 0.00000 -1.32131
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.18737 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 -0.33179 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.15963 0.00000 0.46800
|
|
62 20F-1 0.06865 0.00000 0.00000 0.15963 0.00000
|
|
63 20F+2 -0.09947 0.00000 0.00000 -0.27420 0.00000
|
|
64 20F-2 0.00000 0.00000 0.27420 0.00000 -1.02177
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.08538 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 -0.81463 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.21740 0.00000 -0.15855
|
|
69 21G-1 0.35671 0.00000 0.00000 -0.21740 0.00000
|
|
70 21G+2 0.46840 0.00000 0.00000 0.46387 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.46387 0.00000 -0.52413
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 1.44227 0.00000 0.00000 0.00000
|
|
74 21G+4 0.84680 0.00000 0.00000 -0.85310 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.85310 0.00000 0.02949
|
|
76 22G 0 0.00000 -0.25961 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.12376 0.00000 -0.19634
|
|
78 22G-1 0.09658 0.00000 0.00000 0.12376 0.00000
|
|
79 22G+2 -0.05238 0.00000 0.00000 -0.12050 0.00000
|
|
80 22G-2 0.00000 0.00000 0.12050 0.00000 -0.31128
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 -0.00699 0.00000 0.00000 0.00000
|
|
83 22G+4 0.15951 0.00000 0.00000 -0.08804 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.08804 0.00000 0.20497
|
|
85 23H 0 0.00000 -0.27904 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 -0.04754 0.00000 -0.35719
|
|
87 23H-1 0.17984 0.00000 0.00000 0.04754 0.00000
|
|
88 23H+2 -0.70541 0.00000 0.00000 -0.60079 0.00000
|
|
89 23H-2 0.00000 0.00000 0.60079 0.00000 0.33965
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 -1.14639 0.00000 0.00000 0.00000
|
|
92 23H+4 -0.57322 0.00000 0.00000 0.74979 0.00000
|
|
93 23H-4 0.00000 0.00000 0.74979 0.00000 0.47852
|
|
94 23H+5 0.00000 0.00000 0.97585 0.00000 0.83530
|
|
95 23H-5 0.27157 0.00000 0.00000 0.97585 0.00000
|
|
96 2 H 1S 0.00276 -0.00244 0.00000 0.00544 0.00000
|
|
97 2S -0.92868 -0.05396 0.00000 -0.37620 0.00000
|
|
98 3S -1.17636 -1.11495 0.00000 -0.25216 0.00000
|
|
99 4S 2.75377 -0.28742 0.00000 4.73309 0.00000
|
|
100 5S 0.46752 0.11178 0.00000 0.09192 0.00000
|
|
101 6PX 0.00000 0.00000 -0.03817 0.00000 0.01140
|
|
102 6PY 0.02739 0.01268 0.00000 -0.00214 0.00000
|
|
103 6PZ -0.00366 0.02092 0.00000 -0.01339 0.00000
|
|
104 7PX 0.00000 0.00000 0.24763 0.00000 -0.06885
|
|
105 7PY -0.25315 -0.09081 0.00000 -0.01177 0.00000
|
|
106 7PZ 0.04620 -0.12512 0.00000 0.10037 0.00000
|
|
107 8PX 0.00000 0.00000 -1.55970 0.00000 -0.90396
|
|
108 8PY 1.04554 0.67025 0.00000 0.20694 0.00000
|
|
109 8PZ -0.61501 0.94983 0.00000 -0.41212 0.00000
|
|
110 9PX 0.00000 0.00000 -1.11189 0.00000 -1.45026
|
|
111 9PY -1.83595 0.14127 0.00000 -1.88364 0.00000
|
|
112 9PZ 0.00622 0.96416 0.00000 0.30435 0.00000
|
|
113 10D 0 -0.00427 0.00308 0.00000 -0.01893 0.00000
|
|
114 10D+1 0.00000 0.00000 -0.01556 0.00000 -0.03952
|
|
115 10D-1 -0.02327 -0.03299 0.00000 -0.00098 0.00000
|
|
116 10D+2 -0.03053 0.00932 0.00000 -0.00893 0.00000
|
|
117 10D-2 0.00000 0.00000 0.04329 0.00000 -0.03811
|
|
118 11D 0 0.04049 -0.04187 0.00000 0.12522 0.00000
|
|
119 11D+1 0.00000 0.00000 0.11036 0.00000 0.24618
|
|
120 11D-1 0.14274 0.22982 0.00000 0.01734 0.00000
|
|
121 11D+2 0.20475 -0.06048 0.00000 0.08374 0.00000
|
|
122 11D-2 0.00000 0.00000 -0.31325 0.00000 0.18202
|
|
123 12D 0 -0.28828 0.55058 0.00000 -0.24493 0.00000
|
|
124 12D+1 0.00000 0.00000 -0.46579 0.00000 -0.46252
|
|
125 12D-1 0.13100 -0.94091 0.00000 0.01897 0.00000
|
|
126 12D+2 -0.39927 0.22960 0.00000 -0.43602 0.00000
|
|
127 12D-2 0.00000 0.00000 1.45680 0.00000 1.35827
|
|
128 13F 0 -0.00768 -0.03458 0.00000 0.02701 0.00000
|
|
129 13F+1 0.00000 0.00000 -0.02074 0.00000 -0.02650
|
|
130 13F-1 -0.01524 0.00414 0.00000 0.02167 0.00000
|
|
131 13F+2 -0.00730 0.01778 0.00000 -0.01670 0.00000
|
|
132 13F-2 0.00000 0.00000 0.01787 0.00000 0.00029
|
|
133 13F+3 0.00000 0.00000 0.00051 0.00000 -0.06347
|
|
134 13F-3 -0.00279 -0.00730 0.00000 -0.00835 0.00000
|
|
135 14F 0 0.11476 0.26222 0.00000 -0.18144 0.00000
|
|
136 14F+1 0.00000 0.00000 0.19746 0.00000 0.25157
|
|
137 14F-1 0.08808 -0.12008 0.00000 -0.13844 0.00000
|
|
138 14F+2 0.14848 -0.17943 0.00000 0.17144 0.00000
|
|
139 14F-2 0.00000 0.00000 -0.06716 0.00000 0.06624
|
|
140 14F+3 0.00000 0.00000 0.15596 0.00000 0.68263
|
|
141 14F-3 -0.06866 0.02391 0.00000 0.06246 0.00000
|
|
142 15G 0 -0.00117 -0.00868 0.00000 0.00635 0.00000
|
|
143 15G+1 0.00000 0.00000 0.00516 0.00000 0.00364
|
|
144 15G-1 -0.00720 0.00310 0.00000 -0.00028 0.00000
|
|
145 15G+2 -0.00048 -0.01345 0.00000 0.00364 0.00000
|
|
146 15G-2 0.00000 0.00000 -0.00218 0.00000 0.00255
|
|
147 15G+3 0.00000 0.00000 0.01419 0.00000 0.01054
|
|
148 15G-3 -0.00668 0.00400 0.00000 0.00057 0.00000
|
|
149 15G+4 -0.00501 -0.00418 0.00000 0.00159 0.00000
|
|
150 15G-4 0.00000 0.00000 -0.02086 0.00000 -0.01039
|
|
151 3 H 1S -0.00138 -0.00244 -0.00471 -0.00272 0.03949
|
|
152 2S 0.46434 -0.05396 0.32580 0.18810 -1.46169
|
|
153 3S 0.58818 -1.11495 0.21838 0.12608 5.21237
|
|
154 4S -1.37688 -0.28742 -4.09897 -2.36654 11.35611
|
|
155 5S -0.23376 0.11178 -0.07960 -0.04596 0.24674
|
|
156 6PX -0.01896 0.01098 -0.00794 0.01745 -0.01431
|
|
157 6PY -0.00545 -0.00634 -0.01745 0.02809 0.01485
|
|
158 6PZ 0.00183 0.02092 0.01159 0.00669 0.00967
|
|
159 7PX 0.14997 -0.07864 0.07074 -0.10213 0.10180
|
|
160 7PY 0.00661 0.04540 0.10213 -0.18866 -0.09852
|
|
161 7PZ -0.02310 -0.12512 -0.08693 -0.05019 -0.06784
|
|
162 8PX -0.56216 0.58046 -0.54513 0.58576 -2.29184
|
|
163 8PY 0.07184 -0.33513 -0.58576 1.22151 0.80129
|
|
164 8PZ 0.30750 0.94983 0.35690 0.20606 1.34641
|
|
165 9PX 0.70796 0.12234 1.13476 1.29710 -4.73786
|
|
166 9PY -0.60972 -0.07064 -1.29710 0.36301 1.89809
|
|
167 9PZ -0.00311 0.96416 -0.26357 -0.15217 2.33091
|
|
168 10D 0 0.00213 0.00308 0.01640 0.00947 -0.00765
|
|
169 10D+1 0.01634 -0.02857 -0.00315 0.00716 -0.01503
|
|
170 10D-1 0.00503 0.01649 -0.00716 0.01142 -0.01414
|
|
171 10D+2 0.02742 -0.00466 0.01488 -0.03470 -0.02053
|
|
172 10D-2 0.03346 0.00807 0.01752 -0.01488 -0.00256
|
|
173 11D 0 -0.02025 -0.04187 -0.10845 -0.06261 0.04751
|
|
174 11D+1 -0.09656 0.19903 0.01459 -0.05530 0.14910
|
|
175 11D-1 -0.02451 -0.11491 0.05530 -0.07843 0.05605
|
|
176 11D+2 -0.15533 0.03024 -0.09938 0.25587 0.07741
|
|
177 11D-2 -0.20789 -0.05238 -0.14111 0.09938 0.04795
|
|
178 12D 0 0.14414 0.55058 0.21212 0.12247 -0.35088
|
|
179 12D+1 -0.05955 -0.81485 -0.13068 0.19348 -1.56515
|
|
180 12D-1 0.02786 0.47046 -0.19348 0.35409 0.63660
|
|
181 12D+2 0.01189 -0.11480 0.44201 -1.20160 1.32617
|
|
182 12D-2 0.23738 0.19884 0.69121 -0.44201 -0.93872
|
|
183 13F 0 0.00384 -0.03458 -0.02339 -0.01350 0.01034
|
|
184 13F+1 0.03022 0.00358 -0.02144 -0.00040 -0.00189
|
|
185 13F-1 0.03711 -0.00207 0.00040 0.02097 -0.01421
|
|
186 13F+2 0.00060 -0.00889 0.00050 -0.01758 -0.01750
|
|
187 13F-2 0.00456 0.01540 0.01699 -0.00050 0.03061
|
|
188 13F+3 -0.01344 0.00000 -0.00026 0.00044 0.03173
|
|
189 13F-3 0.00140 -0.00730 0.00723 0.00417 -0.03207
|
|
190 14F 0 -0.05738 0.26222 0.15713 0.09072 -0.18042
|
|
191 14F+1 -0.22865 -0.10400 0.15320 -0.02556 0.00875
|
|
192 14F-1 -0.30795 0.06004 0.02556 -0.18271 0.14019
|
|
193 14F+2 0.01395 0.08972 0.04515 0.09323 0.24257
|
|
194 14F-2 -0.07767 -0.15539 -0.14537 -0.04515 -0.35390
|
|
195 14F+3 0.12693 0.00000 -0.07798 0.13506 -0.34132
|
|
196 14F-3 0.03433 0.02391 -0.05409 -0.03123 0.37881
|
|
197 15G 0 0.00058 -0.00868 -0.00550 -0.00317 -0.00734
|
|
198 15G+1 0.00265 0.00269 0.00150 -0.00211 0.00768
|
|
199 15G-1 -0.00260 -0.00155 0.00211 -0.00394 -0.00233
|
|
200 15G+2 -0.00446 0.00672 0.00063 0.00255 0.00381
|
|
201 15G-2 -0.00230 -0.01164 -0.00328 -0.00063 -0.00406
|
|
202 15G+3 0.00011 0.00000 -0.00710 0.01229 -0.00527
|
|
203 15G-3 0.00334 0.00400 -0.00049 -0.00028 0.01274
|
|
204 15G+4 0.00041 0.00209 0.00972 -0.01525 0.00092
|
|
205 15G-4 -0.00313 0.00362 -0.00402 0.00972 -0.00879
|
|
206 4 H 1S -0.00138 -0.00244 0.00471 -0.00272 -0.03949
|
|
207 2S 0.46434 -0.05396 -0.32580 0.18810 1.46169
|
|
208 3S 0.58818 -1.11495 -0.21838 0.12608 -5.21237
|
|
209 4S -1.37688 -0.28742 4.09897 -2.36654 -11.35611
|
|
210 5S -0.23376 0.11178 0.07960 -0.04596 -0.24674
|
|
211 6PX 0.01896 -0.01098 -0.00794 -0.01745 -0.01431
|
|
212 6PY -0.00545 -0.00634 0.01745 0.02809 -0.01485
|
|
213 6PZ 0.00183 0.02092 -0.01159 0.00669 -0.00967
|
|
214 7PX -0.14997 0.07864 0.07074 0.10213 0.10180
|
|
215 7PY 0.00661 0.04540 -0.10213 -0.18866 0.09852
|
|
216 7PZ -0.02310 -0.12512 0.08693 -0.05019 0.06784
|
|
217 8PX 0.56216 -0.58046 -0.54513 -0.58576 -2.29184
|
|
218 8PY 0.07184 -0.33513 0.58576 1.22151 -0.80129
|
|
219 8PZ 0.30750 0.94983 -0.35690 0.20606 -1.34641
|
|
220 9PX -0.70796 -0.12234 1.13476 -1.29710 -4.73786
|
|
221 9PY -0.60972 -0.07064 1.29710 0.36301 -1.89809
|
|
222 9PZ -0.00311 0.96416 0.26357 -0.15217 -2.33091
|
|
223 10D 0 0.00213 0.00308 -0.01640 0.00947 0.00765
|
|
224 10D+1 -0.01634 0.02857 -0.00315 -0.00716 -0.01503
|
|
225 10D-1 0.00503 0.01649 0.00716 0.01142 0.01414
|
|
226 10D+2 0.02742 -0.00466 -0.01488 -0.03470 0.02053
|
|
227 10D-2 -0.03346 -0.00807 0.01752 0.01488 -0.00256
|
|
228 11D 0 -0.02025 -0.04187 0.10845 -0.06261 -0.04751
|
|
229 11D+1 0.09656 -0.19903 0.01459 0.05530 0.14910
|
|
230 11D-1 -0.02451 -0.11491 -0.05530 -0.07843 -0.05605
|
|
231 11D+2 -0.15533 0.03024 0.09938 0.25587 -0.07741
|
|
232 11D-2 0.20789 0.05238 -0.14111 -0.09938 0.04795
|
|
233 12D 0 0.14414 0.55058 -0.21212 0.12247 0.35088
|
|
234 12D+1 0.05955 0.81485 -0.13068 -0.19348 -1.56515
|
|
235 12D-1 0.02786 0.47046 0.19348 0.35409 -0.63660
|
|
236 12D+2 0.01189 -0.11480 -0.44201 -1.20160 -1.32617
|
|
237 12D-2 -0.23738 -0.19884 0.69121 0.44201 -0.93872
|
|
238 13F 0 0.00384 -0.03458 0.02339 -0.01350 -0.01034
|
|
239 13F+1 -0.03022 -0.00358 -0.02144 0.00040 -0.00189
|
|
240 13F-1 0.03711 -0.00207 -0.00040 0.02097 0.01421
|
|
241 13F+2 0.00060 -0.00889 -0.00050 -0.01758 0.01750
|
|
242 13F-2 -0.00456 -0.01540 0.01699 0.00050 0.03061
|
|
243 13F+3 0.01344 0.00000 -0.00026 -0.00044 0.03173
|
|
244 13F-3 0.00140 -0.00730 -0.00723 0.00417 0.03207
|
|
245 14F 0 -0.05738 0.26222 -0.15713 0.09072 0.18042
|
|
246 14F+1 0.22865 0.10400 0.15320 0.02556 0.00875
|
|
247 14F-1 -0.30795 0.06004 -0.02556 -0.18271 -0.14019
|
|
248 14F+2 0.01395 0.08972 -0.04515 0.09323 -0.24257
|
|
249 14F-2 0.07767 0.15539 -0.14537 0.04515 -0.35390
|
|
250 14F+3 -0.12693 0.00000 -0.07798 -0.13506 -0.34132
|
|
251 14F-3 0.03433 0.02391 0.05409 -0.03123 -0.37881
|
|
252 15G 0 0.00058 -0.00868 0.00550 -0.00317 0.00734
|
|
253 15G+1 -0.00265 -0.00269 0.00150 0.00211 0.00768
|
|
254 15G-1 -0.00260 -0.00155 -0.00211 -0.00394 0.00233
|
|
255 15G+2 -0.00446 0.00672 -0.00063 0.00255 -0.00381
|
|
256 15G-2 0.00230 0.01164 -0.00328 0.00063 -0.00406
|
|
257 15G+3 -0.00011 0.00000 -0.00710 -0.01229 -0.00527
|
|
258 15G-3 0.00334 0.00400 0.00049 -0.00028 -0.01274
|
|
259 15G+4 0.00041 0.00209 -0.00972 -0.01525 -0.00092
|
|
260 15G-4 0.00313 -0.00362 -0.00402 -0.00972 -0.00879
|
|
136 137 138 139 140
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 4.76705 4.84714 4.95262 4.95262 4.99740
|
|
1 1 Si 1S 0.00000 -0.01066 0.00000 0.00000 0.08865
|
|
2 2S 0.00000 0.00494 0.00000 0.00000 -0.08693
|
|
3 3S 0.00000 -0.11886 0.00000 0.00000 0.87856
|
|
4 4S 0.00000 -0.16350 0.00000 0.00000 -0.04248
|
|
5 5S 0.00000 -0.38740 0.00000 0.00000 3.36433
|
|
6 6S 0.00000 2.28768 0.00000 0.00000 6.16252
|
|
7 7S 0.00000 0.24023 0.00000 0.00000 2.23467
|
|
8 8PX 0.00000 0.00000 0.05464 0.00000 0.00000
|
|
9 8PY 0.00928 0.00000 0.00000 -0.05464 0.00000
|
|
10 8PZ 0.00000 -0.02902 0.00000 0.00000 0.06141
|
|
11 9PX 0.00000 0.00000 -0.66763 0.00000 0.00000
|
|
12 9PY 0.43519 0.00000 0.00000 0.66763 0.00000
|
|
13 9PZ 0.00000 0.07713 0.00000 0.00000 -0.19250
|
|
14 10PX 0.00000 0.00000 -3.29418 0.00000 0.00000
|
|
15 10PY 2.41715 0.00000 0.00000 3.29418 0.00000
|
|
16 10PZ 0.00000 0.30911 0.00000 0.00000 -0.46818
|
|
17 11PX 0.00000 0.00000 8.77491 0.00000 0.00000
|
|
18 11PY -8.70039 0.00000 0.00000 -8.77491 0.00000
|
|
19 11PZ 0.00000 -0.38374 0.00000 0.00000 -1.29709
|
|
20 12PX 0.00000 0.00000 7.78829 0.00000 0.00000
|
|
21 12PY -10.46253 0.00000 0.00000 -7.78829 0.00000
|
|
22 12PZ 0.00000 -1.02968 0.00000 0.00000 -1.57379
|
|
23 13PX 0.00000 0.00000 -0.18263 0.00000 0.00000
|
|
24 13PY -0.16768 0.00000 0.00000 0.18263 0.00000
|
|
25 13PZ 0.00000 0.07935 0.00000 0.00000 -0.19824
|
|
26 14D 0 0.00000 -0.08382 0.00000 0.00000 -0.66750
|
|
27 14D+1 0.00000 0.00000 -1.47974 0.00000 0.00000
|
|
28 14D-1 1.68255 0.00000 0.00000 1.47974 0.00000
|
|
29 14D+2 3.56758 0.00000 0.00000 1.74190 0.00000
|
|
30 14D-2 0.00000 0.00000 -1.74190 0.00000 0.00000
|
|
31 15D 0 0.00000 0.73266 0.00000 0.00000 -0.86591
|
|
32 15D+1 0.00000 0.00000 -5.77159 0.00000 0.00000
|
|
33 15D-1 1.96654 0.00000 0.00000 5.77159 0.00000
|
|
34 15D+2 8.94198 0.00000 0.00000 4.77588 0.00000
|
|
35 15D-2 0.00000 0.00000 -4.77588 0.00000 0.00000
|
|
36 16D 0 0.00000 -0.16622 0.00000 0.00000 -0.42407
|
|
37 16D+1 0.00000 0.00000 0.63453 0.00000 0.00000
|
|
38 16D-1 0.25323 0.00000 0.00000 -0.63453 0.00000
|
|
39 16D+2 -0.60522 0.00000 0.00000 -0.25052 0.00000
|
|
40 16D-2 0.00000 0.00000 0.25052 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.07429 0.00000 0.00000 -0.18504
|
|
42 17D+1 0.00000 0.00000 -0.23970 0.00000 0.00000
|
|
43 17D-1 0.02970 0.00000 0.00000 0.23970 0.00000
|
|
44 17D+2 0.25524 0.00000 0.00000 -0.01299 0.00000
|
|
45 17D-2 0.00000 0.00000 0.01299 0.00000 0.00000
|
|
46 18F 0 0.00000 0.25436 0.00000 0.00000 0.36204
|
|
47 18F+1 0.00000 0.00000 -0.07880 0.00000 0.00000
|
|
48 18F-1 0.56667 0.00000 0.00000 0.07880 0.00000
|
|
49 18F+2 -0.94524 0.00000 0.00000 -0.70431 0.00000
|
|
50 18F-2 0.00000 0.00000 0.70431 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.03303 0.00000 0.00000 -0.56128
|
|
53 19F 0 0.00000 -0.40395 0.00000 0.00000 -0.09189
|
|
54 19F+1 0.00000 0.00000 0.16031 0.00000 0.00000
|
|
55 19F-1 1.18875 0.00000 0.00000 -0.16031 0.00000
|
|
56 19F+2 -1.32131 0.00000 0.00000 -1.47554 0.00000
|
|
57 19F-2 0.00000 0.00000 1.47554 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 -0.43791 0.00000 0.00000 0.43161
|
|
60 20F 0 0.00000 -0.10517 0.00000 0.00000 0.64473
|
|
61 20F+1 0.00000 0.00000 0.17152 0.00000 0.00000
|
|
62 20F-1 0.46800 0.00000 0.00000 -0.17152 0.00000
|
|
63 20F+2 -1.02177 0.00000 0.00000 -0.82712 0.00000
|
|
64 20F-2 0.00000 0.00000 0.82712 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 -0.07415 0.00000 0.00000 -1.22758
|
|
67 21G 0 0.00000 -0.40794 0.00000 0.00000 0.00898
|
|
68 21G+1 0.00000 0.00000 0.50134 0.00000 0.00000
|
|
69 21G-1 -0.15855 0.00000 0.00000 -0.50134 0.00000
|
|
70 21G+2 -0.52413 0.00000 0.00000 0.04753 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.04753 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.26611 0.00000 0.00000 0.09864
|
|
74 21G+4 -0.02949 0.00000 0.00000 -0.57338 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.57338 0.00000 0.00000
|
|
76 22G 0 0.00000 -0.03141 0.00000 0.00000 0.10098
|
|
77 22G+1 0.00000 0.00000 0.83021 0.00000 0.00000
|
|
78 22G-1 -0.19634 0.00000 0.00000 -0.83021 0.00000
|
|
79 22G+2 -0.31128 0.00000 0.00000 0.20325 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.20325 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 -0.14221 0.00000 0.00000 0.30335
|
|
83 22G+4 -0.20497 0.00000 0.00000 -0.26477 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.26477 0.00000 0.00000
|
|
85 23H 0 0.00000 0.79556 0.00000 0.00000 -0.22881
|
|
86 23H+1 0.00000 0.00000 -0.56393 0.00000 0.00000
|
|
87 23H-1 -0.35719 0.00000 0.00000 0.56393 0.00000
|
|
88 23H+2 0.33965 0.00000 0.00000 0.27722 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.27722 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 -0.39950 0.00000 0.00000 0.02815
|
|
92 23H+4 -0.47852 0.00000 0.00000 0.79005 0.00000
|
|
93 23H-4 0.00000 0.00000 0.79005 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.42062 0.00000 0.00000
|
|
95 23H-5 -0.83530 0.00000 0.00000 -0.42062 0.00000
|
|
96 2 H 1S 0.04560 -0.00537 0.00000 0.03561 -0.01187
|
|
97 2S -1.68782 0.23401 0.00000 -0.81618 0.57056
|
|
98 3S 6.01873 -0.18713 0.00000 5.35669 -1.03983
|
|
99 4S 13.11290 -0.83886 0.00000 9.08629 -3.30800
|
|
100 5S 0.28491 -0.04249 0.00000 -0.21141 -0.46858
|
|
101 6PX 0.00000 0.00000 0.00090 0.00000 0.00000
|
|
102 6PY -0.02289 0.00444 0.00000 -0.04688 -0.01179
|
|
103 6PZ 0.01116 0.02112 0.00000 0.04903 0.00756
|
|
104 7PX 0.00000 0.00000 -0.00389 0.00000 0.00000
|
|
105 7PY 0.15868 -0.00398 0.00000 0.38773 0.09364
|
|
106 7PZ -0.07834 -0.14957 0.00000 -0.36066 -0.05299
|
|
107 8PX 0.00000 0.00000 -0.14069 0.00000 0.00000
|
|
108 8PY -2.75447 -0.01216 0.00000 -3.36318 0.47323
|
|
109 8PZ 1.55471 0.35541 0.00000 0.54232 -0.12632
|
|
110 9PX 0.00000 0.00000 -0.27400 0.00000 0.00000
|
|
111 9PY -5.83372 0.52772 0.00000 -4.42170 1.98338
|
|
112 9PZ 2.69151 0.06492 0.00000 0.06816 -0.61982
|
|
113 10D 0 -0.00884 0.05001 0.00000 0.03808 0.01198
|
|
114 10D+1 0.00000 0.00000 -0.03613 0.00000 0.00000
|
|
115 10D-1 -0.00687 -0.00074 0.00000 0.00380 -0.01279
|
|
116 10D+2 0.00930 -0.00596 0.00000 -0.01548 -0.01769
|
|
117 10D-2 0.00000 0.00000 -0.01052 0.00000 0.00000
|
|
118 11D 0 0.05487 -0.30263 0.00000 -0.18003 -0.09499
|
|
119 11D+1 0.00000 0.00000 0.20862 0.00000 0.00000
|
|
120 11D-1 0.11674 0.01619 0.00000 -0.02989 0.05105
|
|
121 11D+2 0.00326 0.01185 0.00000 0.16826 0.06914
|
|
122 11D-2 0.00000 0.00000 0.03645 0.00000 0.00000
|
|
123 12D 0 -0.40516 -0.07044 0.00000 -1.17443 0.53474
|
|
124 12D+1 0.00000 0.00000 0.13542 0.00000 0.00000
|
|
125 12D-1 -1.93269 -0.23771 0.00000 0.19334 0.58316
|
|
126 12D+2 -1.70439 0.29644 0.00000 -1.97619 0.82787
|
|
127 12D-2 0.00000 0.00000 0.31225 0.00000 0.00000
|
|
128 13F 0 0.01194 0.03402 0.00000 -0.02981 -0.04304
|
|
129 13F+1 0.00000 0.00000 -0.02968 0.00000 0.00000
|
|
130 13F-1 0.00632 -0.05417 0.00000 -0.06046 0.02821
|
|
131 13F+2 0.04071 0.00995 0.00000 -0.02991 -0.04622
|
|
132 13F-2 0.00000 0.00000 0.03696 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00000 -0.02349 0.00000 0.00000
|
|
134 13F-3 -0.03703 0.04363 0.00000 -0.02482 0.05788
|
|
135 14F 0 -0.20834 -0.33662 0.00000 0.18831 0.41028
|
|
136 14F+1 0.00000 0.00000 0.27090 0.00000 0.00000
|
|
137 14F-1 -0.07219 0.47514 0.00000 0.66596 -0.26805
|
|
138 14F+2 -0.49395 -0.12261 0.00000 0.15598 0.43538
|
|
139 14F-2 0.00000 0.00000 -0.34905 0.00000 0.00000
|
|
140 14F+3 0.00000 0.00000 0.25018 0.00000 0.00000
|
|
141 14F-3 0.43741 -0.38885 0.00000 0.43150 -0.54772
|
|
142 15G 0 -0.00847 -0.00465 0.00000 0.00539 -0.00070
|
|
143 15G+1 0.00000 0.00000 -0.00082 0.00000 0.00000
|
|
144 15G-1 0.00902 0.00195 0.00000 0.01111 -0.00024
|
|
145 15G+2 -0.00626 -0.00089 0.00000 0.00950 -0.00074
|
|
146 15G-2 0.00000 0.00000 -0.00305 0.00000 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00029 0.00000 0.00000
|
|
148 15G-3 0.01471 0.00234 0.00000 0.00835 -0.00052
|
|
149 15G+4 0.00826 -0.00024 0.00000 0.02188 0.00340
|
|
150 15G-4 0.00000 0.00000 -0.01021 0.00000 0.00000
|
|
151 3 H 1S -0.02280 -0.00537 -0.03084 -0.01781 -0.01187
|
|
152 2S 0.84391 0.23401 0.70684 0.40809 0.57056
|
|
153 3S -3.00936 -0.18713 -4.63903 -2.67835 -1.03983
|
|
154 4S -6.55645 -0.83886 -7.86896 -4.54315 -3.30800
|
|
155 5S -0.14245 -0.04249 0.18308 0.10570 -0.46858
|
|
156 6PX 0.01485 0.00385 0.03538 0.01991 -0.01021
|
|
157 6PY 0.00283 -0.00222 -0.01991 -0.01239 0.00590
|
|
158 6PZ -0.00558 0.02112 -0.04246 -0.02451 0.00756
|
|
159 7PX -0.09852 -0.00345 -0.29177 -0.16621 0.08110
|
|
160 7PY -0.01196 0.00199 0.16621 0.09985 -0.04682
|
|
161 7PZ 0.03917 -0.14957 0.31234 0.18033 -0.05299
|
|
162 8PX 0.80129 -0.01053 2.48721 1.51722 0.40983
|
|
163 8PY -1.36658 0.00608 -1.51722 -0.73528 -0.23662
|
|
164 8PZ -0.77735 0.35541 -0.46967 -0.27116 -0.12632
|
|
165 9PX 1.89809 0.45702 3.24777 2.03330 1.71766
|
|
166 9PY -2.54613 -0.26386 -2.03330 -0.89992 -0.99169
|
|
167 9PZ -1.34575 0.06492 -0.05903 -0.03408 -0.61982
|
|
168 10D 0 0.00442 0.05001 -0.03298 -0.01904 0.01198
|
|
169 10D+1 -0.01414 -0.00064 -0.01189 0.01400 -0.01107
|
|
170 10D-1 -0.03136 0.00037 -0.01400 0.02805 0.00639
|
|
171 10D+2 -0.02626 0.00298 -0.01126 0.00402 0.00884
|
|
172 10D-2 -0.02053 -0.00516 0.00898 0.01126 -0.01532
|
|
173 11D 0 -0.02743 -0.30263 0.15591 0.09002 -0.09499
|
|
174 11D+1 0.05605 0.01402 0.07457 -0.07739 0.04421
|
|
175 11D-1 0.21382 -0.00810 0.07739 -0.16394 -0.02552
|
|
176 11D+2 0.13733 -0.00593 0.08864 0.01473 -0.03457
|
|
177 11D-2 0.07741 0.01026 -0.11708 -0.08864 0.05987
|
|
178 12D 0 0.20258 -0.07044 1.01708 0.58721 0.53474
|
|
179 12D+1 0.63660 -0.20586 -0.11115 -0.14236 0.50504
|
|
180 12D-1 -0.83006 0.11885 0.14236 -0.05323 -0.29158
|
|
181 12D+2 0.59261 -0.14822 -0.72051 -0.72823 -0.41394
|
|
182 12D-2 1.32617 0.25673 1.56021 0.72051 0.71696
|
|
183 13F 0 -0.00597 0.03402 0.02582 0.01491 -0.04304
|
|
184 13F+1 -0.01421 -0.04692 0.03793 0.03903 0.02443
|
|
185 13F-1 -0.01830 0.02709 -0.03903 0.00714 -0.01410
|
|
186 13F+2 0.01040 -0.00497 0.00305 -0.03520 0.02311
|
|
187 13F-2 -0.01750 0.00862 0.03167 -0.00305 -0.04003
|
|
188 13F+3 0.05496 0.00000 0.01175 -0.02035 0.00000
|
|
189 13F-3 0.01852 0.04363 0.02149 0.01241 0.05788
|
|
190 14F 0 0.10417 -0.33662 -0.16308 -0.09415 0.41028
|
|
191 14F+1 0.14019 0.41148 -0.43174 -0.40567 -0.23214
|
|
192 14F-1 0.17063 -0.23757 0.40567 -0.03669 0.13402
|
|
193 14F+2 -0.07381 0.06131 -0.08360 0.30078 -0.21769
|
|
194 14F-2 0.24257 -0.10618 -0.20425 0.08360 0.37705
|
|
195 14F+3 -0.59118 0.00000 -0.12509 0.21666 0.00000
|
|
196 14F-3 -0.21870 -0.38885 -0.37369 -0.21575 -0.54772
|
|
197 15G 0 0.00424 -0.00465 -0.00467 -0.00270 -0.00070
|
|
198 15G+1 -0.00233 0.00169 -0.00854 -0.00445 -0.00021
|
|
199 15G-1 0.00499 -0.00098 0.00445 0.00339 0.00012
|
|
200 15G+2 0.00034 0.00045 0.00280 0.00466 0.00037
|
|
201 15G-2 0.00381 -0.00077 -0.00789 -0.00280 -0.00064
|
|
202 15G+3 -0.00912 0.00000 -0.00014 0.00025 0.00000
|
|
203 15G-3 -0.00736 0.00234 -0.00723 -0.00417 -0.00052
|
|
204 15G+4 0.00985 0.00012 0.01390 -0.00219 -0.00170
|
|
205 15G-4 -0.00092 0.00021 0.01386 0.01390 -0.00295
|
|
206 4 H 1S -0.02280 -0.00537 0.03084 -0.01781 -0.01187
|
|
207 2S 0.84391 0.23401 -0.70684 0.40809 0.57056
|
|
208 3S -3.00936 -0.18713 4.63903 -2.67835 -1.03983
|
|
209 4S -6.55645 -0.83886 7.86896 -4.54315 -3.30800
|
|
210 5S -0.14245 -0.04249 -0.18308 0.10570 -0.46858
|
|
211 6PX -0.01485 -0.00385 0.03538 -0.01991 0.01021
|
|
212 6PY 0.00283 -0.00222 0.01991 -0.01239 0.00590
|
|
213 6PZ -0.00558 0.02112 0.04246 -0.02451 0.00756
|
|
214 7PX 0.09852 0.00345 -0.29177 0.16621 -0.08110
|
|
215 7PY -0.01196 0.00199 -0.16621 0.09985 -0.04682
|
|
216 7PZ 0.03917 -0.14957 -0.31234 0.18033 -0.05299
|
|
217 8PX -0.80129 0.01053 2.48721 -1.51722 -0.40983
|
|
218 8PY -1.36658 0.00608 1.51722 -0.73528 -0.23662
|
|
219 8PZ -0.77735 0.35541 0.46967 -0.27116 -0.12632
|
|
220 9PX -1.89809 -0.45702 3.24777 -2.03330 -1.71766
|
|
221 9PY -2.54613 -0.26386 2.03330 -0.89992 -0.99169
|
|
222 9PZ -1.34575 0.06492 0.05903 -0.03408 -0.61982
|
|
223 10D 0 0.00442 0.05001 0.03298 -0.01904 0.01198
|
|
224 10D+1 0.01414 0.00064 -0.01189 -0.01400 0.01107
|
|
225 10D-1 -0.03136 0.00037 0.01400 0.02805 0.00639
|
|
226 10D+2 -0.02626 0.00298 0.01126 0.00402 0.00884
|
|
227 10D-2 0.02053 0.00516 0.00898 -0.01126 0.01532
|
|
228 11D 0 -0.02743 -0.30263 -0.15591 0.09002 -0.09499
|
|
229 11D+1 -0.05605 -0.01402 0.07457 0.07739 -0.04421
|
|
230 11D-1 0.21382 -0.00810 -0.07739 -0.16394 -0.02552
|
|
231 11D+2 0.13733 -0.00593 -0.08864 0.01473 -0.03457
|
|
232 11D-2 -0.07741 -0.01026 -0.11708 0.08864 -0.05987
|
|
233 12D 0 0.20258 -0.07044 -1.01708 0.58721 0.53474
|
|
234 12D+1 -0.63660 0.20586 -0.11115 0.14236 -0.50504
|
|
235 12D-1 -0.83006 0.11885 -0.14236 -0.05323 -0.29158
|
|
236 12D+2 0.59261 -0.14822 0.72051 -0.72823 -0.41394
|
|
237 12D-2 -1.32617 -0.25673 1.56021 -0.72051 -0.71696
|
|
238 13F 0 -0.00597 0.03402 -0.02582 0.01491 -0.04304
|
|
239 13F+1 0.01421 0.04692 0.03793 -0.03903 -0.02443
|
|
240 13F-1 -0.01830 0.02709 0.03903 0.00714 -0.01410
|
|
241 13F+2 0.01040 -0.00497 -0.00305 -0.03520 0.02311
|
|
242 13F-2 0.01750 -0.00862 0.03167 0.00305 0.04003
|
|
243 13F+3 -0.05496 0.00000 0.01175 0.02035 0.00000
|
|
244 13F-3 0.01852 0.04363 -0.02149 0.01241 0.05788
|
|
245 14F 0 0.10417 -0.33662 0.16308 -0.09415 0.41028
|
|
246 14F+1 -0.14019 -0.41148 -0.43174 0.40567 0.23214
|
|
247 14F-1 0.17063 -0.23757 -0.40567 -0.03669 0.13402
|
|
248 14F+2 -0.07381 0.06131 0.08360 0.30078 -0.21769
|
|
249 14F-2 -0.24257 0.10618 -0.20425 -0.08360 -0.37705
|
|
250 14F+3 0.59118 0.00000 -0.12509 -0.21666 0.00000
|
|
251 14F-3 -0.21870 -0.38885 0.37369 -0.21575 -0.54772
|
|
252 15G 0 0.00424 -0.00465 0.00467 -0.00270 -0.00070
|
|
253 15G+1 0.00233 -0.00169 -0.00854 0.00445 0.00021
|
|
254 15G-1 0.00499 -0.00098 -0.00445 0.00339 0.00012
|
|
255 15G+2 0.00034 0.00045 -0.00280 0.00466 0.00037
|
|
256 15G-2 -0.00381 0.00077 -0.00789 0.00280 0.00064
|
|
257 15G+3 0.00912 0.00000 -0.00014 -0.00025 0.00000
|
|
258 15G-3 -0.00736 0.00234 0.00723 -0.00417 -0.00052
|
|
259 15G+4 0.00985 0.00012 -0.01390 -0.00219 -0.00170
|
|
260 15G-4 0.00092 -0.00021 0.01386 -0.01390 0.00295
|
|
141 142 143 144 145
|
|
(A2)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.04416 5.06010 5.06010 5.08862 5.08862
|
|
1 1 Si 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.12743 0.00000 0.00624 0.00000
|
|
9 8PY 0.00000 0.00000 0.12743 0.00000 0.00624
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.24317 0.00000 0.00661 0.00000
|
|
12 9PY 0.00000 0.00000 -0.24317 0.00000 0.00661
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.43851 0.00000 0.04639 0.00000
|
|
15 10PY 0.00000 0.00000 -0.43851 0.00000 0.04639
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 2.82260 0.00000 -0.20878 0.00000
|
|
18 11PY 0.00000 0.00000 -2.82260 0.00000 -0.20878
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 3.30290 0.00000 -0.28742 0.00000
|
|
21 12PY 0.00000 0.00000 -3.30290 0.00000 -0.28742
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.22101 0.00000 0.00116 0.00000
|
|
24 13PY 0.00000 0.00000 -0.22101 0.00000 0.00116
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 -0.76625 0.00000 -0.22042 0.00000
|
|
28 14D-1 0.00000 0.00000 0.76625 0.00000 -0.22042
|
|
29 14D+2 0.00000 0.00000 0.43771 0.00000 0.59257
|
|
30 14D-2 0.00000 -0.43771 0.00000 0.59257 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 -1.59530 0.00000 -1.21821 0.00000
|
|
33 15D-1 0.00000 0.00000 1.59530 0.00000 -1.21821
|
|
34 15D+2 0.00000 0.00000 -1.44598 0.00000 2.89902
|
|
35 15D-2 0.00000 1.44598 0.00000 2.89902 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.17310 0.00000 0.15551 0.00000
|
|
38 16D-1 0.00000 0.00000 0.17310 0.00000 0.15551
|
|
39 16D+2 0.00000 0.00000 0.86027 0.00000 -0.43694
|
|
40 16D-2 0.00000 -0.86027 0.00000 -0.43694 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.16459 0.00000 -0.13912 0.00000
|
|
43 17D-1 0.00000 0.00000 0.16459 0.00000 -0.13912
|
|
44 17D+2 0.00000 0.00000 0.11708 0.00000 0.10054
|
|
45 17D-2 0.00000 -0.11708 0.00000 0.10054 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 -0.07674 0.00000 0.14598 0.00000
|
|
48 18F-1 0.00000 0.00000 0.07674 0.00000 0.14598
|
|
49 18F+2 0.00000 0.00000 -0.17251 0.00000 0.01980
|
|
50 18F-2 0.00000 0.17251 0.00000 0.01980 0.00000
|
|
51 18F+3 0.10097 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.20148 0.00000 0.14154 0.00000
|
|
55 19F-1 0.00000 0.00000 -0.20148 0.00000 0.14154
|
|
56 19F+2 0.00000 0.00000 0.62284 0.00000 0.30104
|
|
57 19F-2 0.00000 -0.62284 0.00000 0.30104 0.00000
|
|
58 19F+3 -0.16488 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 -0.31247 0.00000 0.36745 0.00000
|
|
62 20F-1 0.00000 0.00000 0.31247 0.00000 0.36745
|
|
63 20F+2 0.00000 0.00000 -0.39226 0.00000 0.08409
|
|
64 20F-2 0.00000 0.39226 0.00000 0.08409 0.00000
|
|
65 20F+3 -0.23929 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.13229 0.00000 0.29962 0.00000
|
|
69 21G-1 0.00000 0.00000 -0.13229 0.00000 0.29962
|
|
70 21G+2 0.00000 0.00000 0.12915 0.00000 -0.43996
|
|
71 21G-2 0.00000 -0.12915 0.00000 -0.43996 0.00000
|
|
72 21G+3 0.63399 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 -0.51535 0.00000 0.06683
|
|
75 21G-4 0.00000 -0.51535 0.00000 -0.06683 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.46800 0.00000 0.10726 0.00000
|
|
78 22G-1 0.00000 0.00000 -0.46800 0.00000 0.10726
|
|
79 22G+2 0.00000 0.00000 0.05380 0.00000 -0.70873
|
|
80 22G-2 0.00000 -0.05380 0.00000 -0.70873 0.00000
|
|
81 22G+3 0.34802 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 -0.55684 0.00000 0.17295
|
|
84 22G-4 0.00000 -0.55684 0.00000 -0.17295 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.18266 0.00000 -0.02285 0.00000
|
|
87 23H-1 0.00000 0.00000 0.18266 0.00000 -0.02285
|
|
88 23H+2 0.00000 0.00000 0.18615 0.00000 -0.01274
|
|
89 23H-2 0.00000 -0.18615 0.00000 -0.01274 0.00000
|
|
90 23H+3 -0.57838 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.54766 0.00000 0.07358
|
|
93 23H-4 0.00000 0.54766 0.00000 -0.07358 0.00000
|
|
94 23H+5 0.00000 0.23942 0.00000 0.87272 0.00000
|
|
95 23H-5 0.00000 0.00000 0.23942 0.00000 -0.87272
|
|
96 2 H 1S 0.00000 0.00000 0.00330 0.00000 -0.00511
|
|
97 2S 0.00000 0.00000 -0.19678 0.00000 0.14430
|
|
98 3S 0.00000 0.00000 0.50733 0.00000 0.42260
|
|
99 4S 0.00000 0.00000 3.64114 0.00000 0.81690
|
|
100 5S 0.00000 0.00000 0.26404 0.00000 -0.06676
|
|
101 6PX -0.00024 0.02021 0.00000 0.00308 0.00000
|
|
102 6PY 0.00000 0.00000 0.02017 0.00000 -0.01291
|
|
103 6PZ 0.00000 0.00000 -0.00875 0.00000 -0.02231
|
|
104 7PX -0.00763 -0.14888 0.00000 -0.02261 0.00000
|
|
105 7PY 0.00000 0.00000 -0.11988 0.00000 0.12702
|
|
106 7PZ 0.00000 0.00000 0.05774 0.00000 0.15599
|
|
107 8PX -0.18822 -0.58838 0.00000 -0.52527 0.00000
|
|
108 8PY 0.00000 0.00000 -0.45159 0.00000 -0.32365
|
|
109 8PZ 0.00000 0.00000 -0.07923 0.00000 0.46407
|
|
110 9PX -0.19150 -1.36326 0.00000 -0.99569 0.00000
|
|
111 9PY 0.00000 0.00000 -1.97835 0.00000 0.12533
|
|
112 9PZ 0.00000 0.00000 0.27267 0.00000 1.16731
|
|
113 10D 0 0.00000 0.00000 0.07442 0.00000 0.10734
|
|
114 10D+1 0.11830 -0.00916 0.00000 -0.06545 0.00000
|
|
115 10D-1 0.00000 0.00000 0.04302 0.00000 0.01554
|
|
116 10D+2 0.00000 0.00000 0.00407 0.00000 -0.04085
|
|
117 10D-2 0.06772 0.03510 0.00000 -0.00178 0.00000
|
|
118 11D 0 0.00000 0.00000 -0.43863 0.00000 -0.70376
|
|
119 11D+1 -0.72348 0.06988 0.00000 0.42400 0.00000
|
|
120 11D-1 0.00000 0.00000 -0.26446 0.00000 -0.06584
|
|
121 11D+2 0.00000 0.00000 -0.00736 0.00000 0.22466
|
|
122 11D-2 -0.44258 -0.27665 0.00000 -0.03292 0.00000
|
|
123 12D 0 0.00000 0.00000 -0.34771 0.00000 1.20989
|
|
124 12D+1 0.73312 -0.35632 0.00000 -0.97087 0.00000
|
|
125 12D-1 0.00000 0.00000 -0.17948 0.00000 -0.79820
|
|
126 12D+2 0.00000 0.00000 -0.98151 0.00000 -0.12410
|
|
127 12D-2 0.67427 1.42510 0.00000 0.80448 0.00000
|
|
128 13F 0 0.00000 0.00000 0.04189 0.00000 -0.01230
|
|
129 13F+1 -0.03044 -0.00253 0.00000 0.03232 0.00000
|
|
130 13F-1 0.00000 0.00000 -0.04240 0.00000 0.07121
|
|
131 13F+2 0.00000 0.00000 0.05610 0.00000 0.03706
|
|
132 13F-2 0.03724 -0.01934 0.00000 -0.07458 0.00000
|
|
133 13F+3 -0.04477 -0.05521 0.00000 -0.00301 0.00000
|
|
134 13F-3 0.00000 0.00000 -0.06482 0.00000 -0.00850
|
|
135 14F 0 0.00000 0.00000 -0.38303 0.00000 0.10246
|
|
136 14F+1 0.29160 0.03113 0.00000 -0.27101 0.00000
|
|
137 14F-1 0.00000 0.00000 0.43794 0.00000 -0.66878
|
|
138 14F+2 0.00000 0.00000 -0.52246 0.00000 -0.37268
|
|
139 14F-2 -0.33926 0.20080 0.00000 0.73526 0.00000
|
|
140 14F+3 0.40172 0.57062 0.00000 0.09348 0.00000
|
|
141 14F-3 0.00000 0.00000 0.63889 0.00000 0.12175
|
|
142 15G 0 0.00000 0.00000 0.00270 0.00000 -0.00558
|
|
143 15G+1 0.00043 0.00207 0.00000 0.00315 0.00000
|
|
144 15G-1 0.00000 0.00000 -0.00237 0.00000 0.00119
|
|
145 15G+2 0.00000 0.00000 0.00204 0.00000 -0.00531
|
|
146 15G-2 -0.00054 -0.00515 0.00000 -0.00400 0.00000
|
|
147 15G+3 0.00034 0.00559 0.00000 0.00320 0.00000
|
|
148 15G-3 0.00000 0.00000 -0.00561 0.00000 0.00224
|
|
149 15G+4 0.00000 0.00000 0.00025 0.00000 0.00417
|
|
150 15G-4 -0.00032 -0.01110 0.00000 -0.01185 0.00000
|
|
151 3 H 1S 0.00000 -0.00286 -0.00165 -0.00443 0.00256
|
|
152 2S 0.00000 0.17042 0.09839 0.12497 -0.07215
|
|
153 3S 0.00000 -0.43936 -0.25367 0.36598 -0.21130
|
|
154 4S 0.00000 -3.15332 -1.82057 0.70746 -0.40845
|
|
155 5S 0.00000 -0.22866 -0.13202 -0.05782 0.03338
|
|
156 6PX 0.00012 -0.01007 -0.01748 -0.00892 0.00692
|
|
157 6PY 0.00021 0.01748 -0.01011 0.00692 -0.00092
|
|
158 6PZ 0.00000 0.00758 0.00437 -0.01932 0.01116
|
|
159 7PX 0.00382 0.05269 0.11638 0.08962 -0.06479
|
|
160 7PY 0.00661 -0.11638 0.08169 -0.06479 0.01480
|
|
161 7PZ 0.00000 -0.05000 -0.02887 0.13509 -0.07799
|
|
162 8PX 0.09411 0.19160 0.45032 -0.37405 -0.08730
|
|
163 8PY 0.16301 -0.45032 0.32839 -0.08730 -0.47486
|
|
164 8PZ 0.00000 0.06861 0.03961 0.40190 -0.23203
|
|
165 9PX 0.09575 1.14295 1.44696 -0.15493 -0.48541
|
|
166 9PY 0.16585 -1.44696 0.52786 -0.48541 -0.71544
|
|
167 9PZ 0.00000 -0.23614 -0.13634 1.01092 -0.58365
|
|
168 10D 0 0.00000 -0.06445 -0.03721 0.09296 -0.05367
|
|
169 10D+1 -0.05915 -0.03456 -0.01466 -0.00471 -0.03507
|
|
170 10D-1 -0.10245 0.01466 0.01763 -0.03507 -0.04520
|
|
171 10D+2 -0.05865 0.01696 -0.02531 0.01692 -0.01155
|
|
172 10D-2 -0.03386 0.00573 -0.01696 -0.03108 0.01692
|
|
173 11D 0 0.00000 0.37987 0.21932 -0.60947 0.35188
|
|
174 11D+1 0.36174 0.21581 0.08425 0.05662 0.21211
|
|
175 11D-1 0.62655 -0.08425 -0.11853 0.21211 0.30154
|
|
176 11D+2 0.38329 -0.12298 0.20565 -0.11153 0.03148
|
|
177 11D-2 0.22129 -0.06364 0.12298 0.16026 -0.11153
|
|
178 12D 0 0.00000 0.30113 0.17386 1.04780 -0.60495
|
|
179 12D+1 -0.36656 0.04553 0.23201 -0.84137 -0.07477
|
|
180 12D-1 -0.63490 -0.23201 0.22237 -0.07477 -0.92770
|
|
181 12D+2 -0.58393 0.19208 -1.31420 0.40208 0.57234
|
|
182 12D-2 -0.33713 1.09241 -0.19208 0.10805 0.40208
|
|
183 13F 0 0.00000 -0.03627 -0.02094 -0.01065 0.00615
|
|
184 13F+1 0.01522 0.03116 0.01946 0.06149 -0.01684
|
|
185 13F-1 0.02636 -0.01946 -0.00870 -0.01684 0.04205
|
|
186 13F+2 -0.03225 0.01592 0.02853 -0.04834 -0.04667
|
|
187 13F-2 -0.01862 -0.04691 -0.01592 0.00915 -0.04834
|
|
188 13F+3 -0.04477 0.02761 -0.04782 0.00150 0.00260
|
|
189 13F-3 0.00000 0.05614 0.03241 -0.00736 0.00425
|
|
190 14F 0 0.00000 0.33172 0.19152 0.08873 -0.05123
|
|
191 14F+1 -0.14580 -0.32067 -0.20311 -0.56934 0.17224
|
|
192 14F-1 -0.25253 0.20311 0.08614 0.17224 -0.37046
|
|
193 14F+2 0.29380 -0.13928 -0.28121 0.47975 0.45828
|
|
194 14F-2 0.16963 0.44204 0.13928 -0.09569 0.47975
|
|
195 14F+3 0.40172 -0.28531 0.49417 -0.04674 -0.08096
|
|
196 14F-3 0.00000 -0.55329 -0.31944 0.10544 -0.06088
|
|
197 15G 0 0.00000 -0.00234 -0.00135 -0.00483 0.00279
|
|
198 15G+1 -0.00022 0.00230 0.00013 0.00168 0.00085
|
|
199 15G-1 -0.00037 -0.00013 -0.00214 0.00085 0.00266
|
|
200 15G+2 0.00047 -0.00134 0.00437 0.00057 -0.00432
|
|
201 15G-2 0.00027 -0.00282 0.00134 -0.00498 0.00057
|
|
202 15G+3 0.00034 -0.00280 0.00485 -0.00160 -0.00278
|
|
203 15G-3 0.00000 0.00486 0.00280 0.00194 -0.00112
|
|
204 15G+4 -0.00028 0.00491 -0.00826 0.00333 0.00993
|
|
205 15G-4 0.00016 -0.00259 0.00491 -0.00609 -0.00333
|
|
206 4 H 1S 0.00000 0.00286 -0.00165 0.00443 0.00256
|
|
207 2S 0.00000 -0.17042 0.09839 -0.12497 -0.07215
|
|
208 3S 0.00000 0.43936 -0.25367 -0.36598 -0.21130
|
|
209 4S 0.00000 3.15332 -1.82057 -0.70746 -0.40845
|
|
210 5S 0.00000 0.22866 -0.13202 0.05782 0.03338
|
|
211 6PX 0.00012 -0.01007 0.01748 -0.00892 -0.00692
|
|
212 6PY -0.00021 -0.01748 -0.01011 -0.00692 -0.00092
|
|
213 6PZ 0.00000 -0.00758 0.00437 0.01932 0.01116
|
|
214 7PX 0.00382 0.05269 -0.11638 0.08962 0.06479
|
|
215 7PY -0.00661 0.11638 0.08169 0.06479 0.01480
|
|
216 7PZ 0.00000 0.05000 -0.02887 -0.13509 -0.07799
|
|
217 8PX 0.09411 0.19160 -0.45032 -0.37405 0.08730
|
|
218 8PY -0.16301 0.45032 0.32839 0.08730 -0.47486
|
|
219 8PZ 0.00000 -0.06861 0.03961 -0.40190 -0.23203
|
|
220 9PX 0.09575 1.14295 -1.44696 -0.15493 0.48541
|
|
221 9PY -0.16585 1.44696 0.52786 0.48541 -0.71544
|
|
222 9PZ 0.00000 0.23614 -0.13634 -1.01092 -0.58365
|
|
223 10D 0 0.00000 0.06445 -0.03721 -0.09296 -0.05367
|
|
224 10D+1 -0.05915 -0.03456 0.01466 -0.00471 0.03507
|
|
225 10D-1 0.10245 -0.01466 0.01763 0.03507 -0.04520
|
|
226 10D+2 0.05865 -0.01696 -0.02531 -0.01692 -0.01155
|
|
227 10D-2 -0.03386 0.00573 0.01696 -0.03108 -0.01692
|
|
228 11D 0 0.00000 -0.37987 0.21932 0.60947 0.35188
|
|
229 11D+1 0.36174 0.21581 -0.08425 0.05662 -0.21211
|
|
230 11D-1 -0.62655 0.08425 -0.11853 -0.21211 0.30154
|
|
231 11D+2 -0.38329 0.12298 0.20565 0.11153 0.03148
|
|
232 11D-2 0.22129 -0.06364 -0.12298 0.16026 0.11153
|
|
233 12D 0 0.00000 -0.30113 0.17386 -1.04780 -0.60495
|
|
234 12D+1 -0.36656 0.04553 -0.23201 -0.84137 0.07477
|
|
235 12D-1 0.63490 0.23201 0.22237 0.07477 -0.92770
|
|
236 12D+2 0.58393 -0.19208 -1.31420 -0.40208 0.57234
|
|
237 12D-2 -0.33713 1.09241 0.19208 0.10805 -0.40208
|
|
238 13F 0 0.00000 0.03627 -0.02094 0.01065 0.00615
|
|
239 13F+1 0.01522 0.03116 -0.01946 0.06149 0.01684
|
|
240 13F-1 -0.02636 0.01946 -0.00870 0.01684 0.04205
|
|
241 13F+2 0.03225 -0.01592 0.02853 0.04834 -0.04667
|
|
242 13F-2 -0.01862 -0.04691 0.01592 0.00915 0.04834
|
|
243 13F+3 -0.04477 0.02761 0.04782 0.00150 -0.00260
|
|
244 13F-3 0.00000 -0.05614 0.03241 0.00736 0.00425
|
|
245 14F 0 0.00000 -0.33172 0.19152 -0.08873 -0.05123
|
|
246 14F+1 -0.14580 -0.32067 0.20311 -0.56934 -0.17224
|
|
247 14F-1 0.25253 -0.20311 0.08614 -0.17224 -0.37046
|
|
248 14F+2 -0.29380 0.13928 -0.28121 -0.47975 0.45828
|
|
249 14F-2 0.16963 0.44204 -0.13928 -0.09569 -0.47975
|
|
250 14F+3 0.40172 -0.28531 -0.49417 -0.04674 0.08096
|
|
251 14F-3 0.00000 0.55329 -0.31944 -0.10544 -0.06088
|
|
252 15G 0 0.00000 0.00234 -0.00135 0.00483 0.00279
|
|
253 15G+1 -0.00022 0.00230 -0.00013 0.00168 -0.00085
|
|
254 15G-1 0.00037 0.00013 -0.00214 -0.00085 0.00266
|
|
255 15G+2 -0.00047 0.00134 0.00437 -0.00057 -0.00432
|
|
256 15G-2 0.00027 -0.00282 -0.00134 -0.00498 -0.00057
|
|
257 15G+3 0.00034 -0.00280 -0.00485 -0.00160 0.00278
|
|
258 15G-3 0.00000 -0.00486 0.00280 -0.00194 -0.00112
|
|
259 15G+4 0.00028 -0.00491 -0.00826 -0.00333 0.00993
|
|
260 15G-4 0.00016 -0.00259 -0.00491 -0.00609 0.00333
|
|
146 147 148 149 150
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.14784 5.14784 5.19858 5.25483 5.25483
|
|
1 1 Si 1S 0.00000 0.00000 -0.08632 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00328 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.22248 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -2.96835 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.56408 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 11.09844 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.25866 0.00000 0.00000
|
|
8 8PX 0.01723 0.00000 0.00000 0.00000 0.04833
|
|
9 8PY 0.00000 0.01723 0.00000 0.04833 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.03750 0.00000 0.00000
|
|
11 9PX 0.02647 0.00000 0.00000 0.00000 -0.27326
|
|
12 9PY 0.00000 0.02647 0.00000 -0.27326 0.00000
|
|
13 9PZ 0.00000 0.00000 -0.08885 0.00000 0.00000
|
|
14 10PX 0.30646 0.00000 0.00000 0.00000 -1.40781
|
|
15 10PY 0.00000 0.30646 0.00000 -1.40781 0.00000
|
|
16 10PZ 0.00000 0.00000 -0.42300 0.00000 0.00000
|
|
17 11PX -1.78241 0.00000 0.00000 0.00000 4.10216
|
|
18 11PY 0.00000 -1.78241 0.00000 4.10216 0.00000
|
|
19 11PZ 0.00000 0.00000 0.97018 0.00000 0.00000
|
|
20 12PX -2.03399 0.00000 0.00000 0.00000 1.54251
|
|
21 12PY 0.00000 -2.03399 0.00000 1.54251 0.00000
|
|
22 12PZ 0.00000 0.00000 -1.10062 0.00000 0.00000
|
|
23 13PX -0.08856 0.00000 0.00000 0.00000 0.00556
|
|
24 13PY 0.00000 -0.08856 0.00000 0.00556 0.00000
|
|
25 13PZ 0.00000 0.00000 0.13941 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -1.11030 0.00000 0.00000
|
|
27 14D+1 0.22801 0.00000 0.00000 0.00000 -0.04410
|
|
28 14D-1 0.00000 0.22801 0.00000 -0.04410 0.00000
|
|
29 14D+2 0.00000 1.18347 0.00000 -0.04579 0.00000
|
|
30 14D-2 1.18347 0.00000 0.00000 0.00000 -0.04579
|
|
31 15D 0 0.00000 0.00000 -4.11459 0.00000 0.00000
|
|
32 15D+1 0.28240 0.00000 0.00000 0.00000 -0.14984
|
|
33 15D-1 0.00000 0.28240 0.00000 -0.14984 0.00000
|
|
34 15D+2 0.00000 3.00864 0.00000 -0.51478 0.00000
|
|
35 15D-2 3.00864 0.00000 0.00000 0.00000 -0.51478
|
|
36 16D 0 0.00000 0.00000 0.53359 0.00000 0.00000
|
|
37 16D+1 0.06640 0.00000 0.00000 0.00000 -0.14590
|
|
38 16D-1 0.00000 0.06640 0.00000 -0.14590 0.00000
|
|
39 16D+2 0.00000 -0.16472 0.00000 -0.08736 0.00000
|
|
40 16D-2 -0.16472 0.00000 0.00000 0.00000 -0.08736
|
|
41 17D 0 0.00000 0.00000 -0.13219 0.00000 0.00000
|
|
42 17D+1 -0.07555 0.00000 0.00000 0.00000 0.15934
|
|
43 17D-1 0.00000 -0.07555 0.00000 0.15934 0.00000
|
|
44 17D+2 0.00000 0.09113 0.00000 0.12889 0.00000
|
|
45 17D-2 0.09113 0.00000 0.00000 0.00000 0.12889
|
|
46 18F 0 0.00000 0.00000 0.19356 0.00000 0.00000
|
|
47 18F+1 0.27192 0.00000 0.00000 0.00000 -0.00765
|
|
48 18F-1 0.00000 0.27192 0.00000 -0.00765 0.00000
|
|
49 18F+2 0.00000 -0.38870 0.00000 -0.11431 0.00000
|
|
50 18F-2 -0.38870 0.00000 0.00000 0.00000 -0.11431
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.63847 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.48679 0.00000 0.00000
|
|
54 19F+1 0.60958 0.00000 0.00000 0.00000 -0.59243
|
|
55 19F-1 0.00000 0.60958 0.00000 -0.59243 0.00000
|
|
56 19F+2 0.00000 -0.47551 0.00000 0.38419 0.00000
|
|
57 19F-2 -0.47551 0.00000 0.00000 0.00000 0.38419
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -1.66114 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.33414 0.00000 0.00000
|
|
61 20F+1 0.29118 0.00000 0.00000 0.00000 -0.46375
|
|
62 20F-1 0.00000 0.29118 0.00000 -0.46375 0.00000
|
|
63 20F+2 0.00000 -0.12159 0.00000 -0.48787 0.00000
|
|
64 20F-2 -0.12159 0.00000 0.00000 0.00000 -0.48787
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.38898 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.41734 0.00000 0.00000
|
|
68 21G+1 -0.48750 0.00000 0.00000 0.00000 -0.16912
|
|
69 21G-1 0.00000 -0.48750 0.00000 -0.16912 0.00000
|
|
70 21G+2 0.00000 -0.37877 0.00000 -0.38610 0.00000
|
|
71 21G-2 -0.37877 0.00000 0.00000 0.00000 -0.38610
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.19531 0.00000 0.00000
|
|
74 21G+4 0.00000 0.56077 0.00000 0.08117 0.00000
|
|
75 21G-4 -0.56077 0.00000 0.00000 0.00000 -0.08117
|
|
76 22G 0 0.00000 0.00000 0.86590 0.00000 0.00000
|
|
77 22G+1 -0.37697 0.00000 0.00000 0.00000 0.23184
|
|
78 22G-1 0.00000 -0.37697 0.00000 0.23184 0.00000
|
|
79 22G+2 0.00000 -0.61023 0.00000 0.36299 0.00000
|
|
80 22G-2 -0.61023 0.00000 0.00000 0.00000 0.36299
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 -0.35421 0.00000 0.00000
|
|
83 22G+4 0.00000 0.32469 0.00000 0.46609 0.00000
|
|
84 22G-4 -0.32469 0.00000 0.00000 0.00000 -0.46609
|
|
85 23H 0 0.00000 0.00000 -0.36724 0.00000 0.00000
|
|
86 23H+1 0.03496 0.00000 0.00000 0.00000 0.12959
|
|
87 23H-1 0.00000 0.03496 0.00000 0.12959 0.00000
|
|
88 23H+2 0.00000 0.67554 0.00000 -0.07149 0.00000
|
|
89 23H-2 0.67554 0.00000 0.00000 0.00000 -0.07149
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.44258 0.00000 0.00000
|
|
92 23H+4 0.00000 -0.02490 0.00000 0.28233 0.00000
|
|
93 23H-4 0.02490 0.00000 0.00000 0.00000 -0.28233
|
|
94 23H+5 0.02574 0.00000 0.00000 0.00000 0.37566
|
|
95 23H-5 0.00000 -0.02574 0.00000 -0.37566 0.00000
|
|
96 2 H 1S 0.00000 0.00912 -0.00709 -0.01766 0.00000
|
|
97 2S 0.00000 -0.25776 0.36327 0.54894 0.00000
|
|
98 3S 0.00000 1.73012 -1.97116 -1.03042 0.00000
|
|
99 4S 0.00000 2.92205 -3.58839 -2.43179 0.00000
|
|
100 5S 0.00000 0.08091 0.07748 0.00994 0.00000
|
|
101 6PX 0.01027 0.00000 0.00000 0.00000 0.01889
|
|
102 6PY 0.00000 -0.01545 0.01884 0.03091 0.00000
|
|
103 6PZ 0.00000 -0.02088 0.03854 0.01707 0.00000
|
|
104 7PX -0.08372 0.00000 0.00000 0.00000 -0.14119
|
|
105 7PY 0.00000 0.12653 -0.13091 -0.19751 0.00000
|
|
106 7PZ 0.00000 0.14684 -0.27969 -0.13425 0.00000
|
|
107 8PX -0.36662 0.00000 0.00000 0.00000 -0.02785
|
|
108 8PY 0.00000 -0.93344 0.67034 0.66590 0.00000
|
|
109 8PZ 0.00000 0.30570 -0.48158 -0.16488 0.00000
|
|
110 9PX -1.11283 0.00000 0.00000 0.00000 -0.67881
|
|
111 9PY 0.00000 -1.07243 1.28494 1.43888 0.00000
|
|
112 9PZ 0.00000 0.98957 -1.79510 -1.05562 0.00000
|
|
113 10D 0 0.00000 -0.05993 0.03355 -0.05038 0.00000
|
|
114 10D+1 0.02942 0.00000 0.00000 0.00000 -0.09734
|
|
115 10D-1 0.00000 -0.02868 0.06009 0.02460 0.00000
|
|
116 10D+2 0.00000 0.05247 -0.02627 0.09898 0.00000
|
|
117 10D-2 0.05429 0.00000 0.00000 0.00000 0.01495
|
|
118 11D 0 0.00000 0.37231 -0.19176 0.29437 0.00000
|
|
119 11D+1 -0.17097 0.00000 0.00000 0.00000 0.62877
|
|
120 11D-1 0.00000 0.20093 -0.43649 -0.23122 0.00000
|
|
121 11D+2 0.00000 -0.32137 0.16671 -0.68609 0.00000
|
|
122 11D-2 -0.37581 0.00000 0.00000 0.00000 -0.12571
|
|
123 12D 0 0.00000 -0.73424 -0.20323 -0.20321 0.00000
|
|
124 12D+1 -0.36188 0.00000 0.00000 0.00000 -0.95297
|
|
125 12D-1 0.00000 -1.07660 1.60456 1.01549 0.00000
|
|
126 12D+2 0.00000 0.21145 -0.19587 0.69442 0.00000
|
|
127 12D-2 0.98427 0.00000 0.00000 0.00000 0.58713
|
|
128 13F 0 0.00000 0.07328 -0.03943 -0.02543 0.00000
|
|
129 13F+1 0.00655 0.00000 0.00000 0.00000 0.01791
|
|
130 13F-1 0.00000 -0.03435 -0.04166 -0.03873 0.00000
|
|
131 13F+2 0.00000 0.04501 -0.04549 -0.02674 0.00000
|
|
132 13F-2 -0.04990 0.00000 0.00000 0.00000 -0.05637
|
|
133 13F+3 -0.01594 0.00000 0.00000 0.00000 -0.03773
|
|
134 13F-3 0.00000 0.05631 -0.03789 -0.03281 0.00000
|
|
135 14F 0 0.00000 -0.70641 0.40048 0.25591 0.00000
|
|
136 14F+1 -0.07999 0.00000 0.00000 0.00000 -0.17416
|
|
137 14F-1 0.00000 0.34516 0.40343 0.36502 0.00000
|
|
138 14F+2 0.00000 -0.44702 0.46288 0.25671 0.00000
|
|
139 14F-2 0.46023 0.00000 0.00000 0.00000 0.57725
|
|
140 14F+3 0.18103 0.00000 0.00000 0.00000 0.35186
|
|
141 14F-3 0.00000 -0.47462 0.36318 0.27222 0.00000
|
|
142 15G 0 0.00000 -0.00110 0.00497 0.00046 0.00000
|
|
143 15G+1 -0.00142 0.00000 0.00000 0.00000 0.00312
|
|
144 15G-1 0.00000 -0.00255 -0.00447 -0.00696 0.00000
|
|
145 15G+2 0.00000 -0.00457 0.00452 -0.00225 0.00000
|
|
146 15G-2 -0.00236 0.00000 0.00000 0.00000 -0.00068
|
|
147 15G+3 -0.00078 0.00000 0.00000 0.00000 0.00317
|
|
148 15G-3 0.00000 0.00087 -0.00745 -0.00720 0.00000
|
|
149 15G+4 0.00000 0.00715 -0.00039 -0.00772 0.00000
|
|
150 15G-4 -0.00772 0.00000 0.00000 0.00000 0.00056
|
|
151 3 H 1S 0.00790 -0.00456 -0.00709 0.00883 -0.01529
|
|
152 2S -0.22323 0.12888 0.36327 -0.27447 0.47539
|
|
153 3S 1.49832 -0.86506 -1.97116 0.51521 -0.89237
|
|
154 4S 2.53057 -1.46102 -3.58839 1.21590 -2.10599
|
|
155 5S 0.07007 -0.04046 0.07748 -0.00497 0.00860
|
|
156 6PX -0.00902 0.01114 0.01631 -0.00521 0.02791
|
|
157 6PY 0.01114 0.00384 -0.00942 0.02189 -0.00521
|
|
158 6PZ -0.01808 0.01044 0.03854 -0.00854 0.01479
|
|
159 7PX 0.07397 -0.09104 -0.11337 0.02439 -0.18343
|
|
160 7PY -0.09104 -0.03115 0.06546 -0.15527 0.02439
|
|
161 7PZ 0.12717 -0.07342 -0.27969 0.06713 -0.11627
|
|
162 8PX -0.79173 0.24544 0.58053 -0.30040 0.49246
|
|
163 8PY 0.24544 -0.50832 -0.33517 0.14559 -0.30040
|
|
164 8PZ 0.26474 -0.15285 -0.48158 0.08244 -0.14279
|
|
165 9PX -1.08253 -0.01749 1.11279 -0.91699 0.90946
|
|
166 9PY -0.01749 -1.10273 -0.64247 -0.14939 -0.91699
|
|
167 9PZ 0.85699 -0.49478 -1.79510 0.52781 -0.91419
|
|
168 10D 0 -0.05190 0.02996 0.03355 0.02519 -0.04363
|
|
169 10D+1 -0.01415 0.02516 0.05204 -0.05280 -0.00588
|
|
170 10D-1 0.02516 0.01490 -0.03004 -0.06685 -0.05280
|
|
171 10D+2 0.00079 0.05384 0.01313 0.03596 -0.03639
|
|
172 10D-2 0.05293 0.00079 -0.02275 -0.03639 0.07798
|
|
173 11D 0 0.32243 -0.18615 -0.19176 -0.14719 0.25493
|
|
174 11D+1 0.10796 -0.16104 -0.37801 0.37239 -0.01622
|
|
175 11D-1 -0.16104 -0.07799 0.21824 0.41377 0.37239
|
|
176 11D+2 -0.02358 -0.36220 -0.08335 -0.26581 0.24265
|
|
177 11D-2 -0.33498 -0.02358 0.14437 0.24265 -0.54600
|
|
178 12D 0 -0.63587 0.36712 -0.20323 0.10161 -0.17599
|
|
179 12D+1 -0.89792 0.30948 1.38959 -0.85237 0.52338
|
|
180 12D-1 0.30948 -0.54056 -0.80228 -0.46085 -0.85237
|
|
181 12D+2 0.33464 0.79107 0.09794 0.61395 -0.04646
|
|
182 12D-2 0.40466 0.33464 -0.16963 -0.04646 0.66760
|
|
183 13F 0 0.06347 -0.03664 -0.03943 0.01271 -0.02202
|
|
184 13F+1 -0.02412 0.01771 -0.03608 0.02453 -0.02457
|
|
185 13F-1 0.01771 -0.00367 0.02083 0.00375 0.02453
|
|
186 13F+2 -0.04109 -0.02617 0.02275 -0.04896 -0.01283
|
|
187 13F-2 0.02128 -0.04109 -0.03940 -0.01283 -0.03415
|
|
188 13F+3 0.00797 0.01380 0.00000 0.03267 0.01886
|
|
189 13F-3 0.04876 -0.02815 -0.03789 0.01640 -0.02841
|
|
190 14F 0 -0.61177 0.35320 0.40048 -0.12795 0.22162
|
|
191 14F+1 0.23888 -0.18410 0.34938 -0.23347 0.23023
|
|
192 14F-1 -0.18410 0.02630 -0.20171 -0.03936 -0.23347
|
|
193 14F+2 0.39285 0.23342 -0.23144 0.49711 0.13880
|
|
194 14F-2 -0.22021 0.39285 0.40087 0.13880 0.33684
|
|
195 14F+3 -0.09052 -0.15678 0.00000 -0.30472 -0.17593
|
|
196 14F-3 -0.41103 0.23731 0.36318 -0.13611 0.23575
|
|
197 15G 0 -0.00095 0.00055 0.00497 -0.00023 0.00040
|
|
198 15G+1 -0.00227 0.00049 -0.00387 0.00436 -0.00444
|
|
199 15G-1 0.00049 -0.00170 0.00224 0.00060 0.00436
|
|
200 15G+2 0.00096 -0.00291 -0.00226 -0.00107 0.00068
|
|
201 15G-2 -0.00401 0.00096 0.00392 0.00068 -0.00186
|
|
202 15G+3 0.00039 0.00067 0.00000 -0.00274 -0.00158
|
|
203 15G-3 0.00075 -0.00044 -0.00745 0.00360 -0.00624
|
|
204 15G+4 0.00024 0.00758 0.00019 -0.00235 0.00310
|
|
205 15G-4 -0.00729 -0.00024 0.00034 -0.00310 0.00593
|
|
206 4 H 1S -0.00790 -0.00456 -0.00709 0.00883 0.01529
|
|
207 2S 0.22323 0.12888 0.36327 -0.27447 -0.47539
|
|
208 3S -1.49832 -0.86506 -1.97116 0.51521 0.89237
|
|
209 4S -2.53057 -1.46102 -3.58839 1.21590 2.10599
|
|
210 5S -0.07007 -0.04046 0.07748 -0.00497 -0.00860
|
|
211 6PX -0.00902 -0.01114 -0.01631 0.00521 0.02791
|
|
212 6PY -0.01114 0.00384 -0.00942 0.02189 0.00521
|
|
213 6PZ 0.01808 0.01044 0.03854 -0.00854 -0.01479
|
|
214 7PX 0.07397 0.09104 0.11337 -0.02439 -0.18343
|
|
215 7PY 0.09104 -0.03115 0.06546 -0.15527 -0.02439
|
|
216 7PZ -0.12717 -0.07342 -0.27969 0.06713 0.11627
|
|
217 8PX -0.79173 -0.24544 -0.58053 0.30040 0.49246
|
|
218 8PY -0.24544 -0.50832 -0.33517 0.14559 0.30040
|
|
219 8PZ -0.26474 -0.15285 -0.48158 0.08244 0.14279
|
|
220 9PX -1.08253 0.01749 -1.11279 0.91699 0.90946
|
|
221 9PY 0.01749 -1.10273 -0.64247 -0.14939 0.91699
|
|
222 9PZ -0.85699 -0.49478 -1.79510 0.52781 0.91419
|
|
223 10D 0 0.05190 0.02996 0.03355 0.02519 0.04363
|
|
224 10D+1 -0.01415 -0.02516 -0.05204 0.05280 -0.00588
|
|
225 10D-1 -0.02516 0.01490 -0.03004 -0.06685 0.05280
|
|
226 10D+2 -0.00079 0.05384 0.01313 0.03596 0.03639
|
|
227 10D-2 0.05293 -0.00079 0.02275 0.03639 0.07798
|
|
228 11D 0 -0.32243 -0.18615 -0.19176 -0.14719 -0.25493
|
|
229 11D+1 0.10796 0.16104 0.37801 -0.37239 -0.01622
|
|
230 11D-1 0.16104 -0.07799 0.21824 0.41377 -0.37239
|
|
231 11D+2 0.02358 -0.36220 -0.08335 -0.26581 -0.24265
|
|
232 11D-2 -0.33498 0.02358 -0.14437 -0.24265 -0.54600
|
|
233 12D 0 0.63587 0.36712 -0.20323 0.10161 0.17599
|
|
234 12D+1 -0.89792 -0.30948 -1.38959 0.85237 0.52338
|
|
235 12D-1 -0.30948 -0.54056 -0.80228 -0.46085 0.85237
|
|
236 12D+2 -0.33464 0.79107 0.09794 0.61395 0.04646
|
|
237 12D-2 0.40466 -0.33464 0.16963 0.04646 0.66760
|
|
238 13F 0 -0.06347 -0.03664 -0.03943 0.01271 0.02202
|
|
239 13F+1 -0.02412 -0.01771 0.03608 -0.02453 -0.02457
|
|
240 13F-1 -0.01771 -0.00367 0.02083 0.00375 -0.02453
|
|
241 13F+2 0.04109 -0.02617 0.02275 -0.04896 0.01283
|
|
242 13F-2 0.02128 0.04109 0.03940 0.01283 -0.03415
|
|
243 13F+3 0.00797 -0.01380 0.00000 -0.03267 0.01886
|
|
244 13F-3 -0.04876 -0.02815 -0.03789 0.01640 0.02841
|
|
245 14F 0 0.61177 0.35320 0.40048 -0.12795 -0.22162
|
|
246 14F+1 0.23888 0.18410 -0.34938 0.23347 0.23023
|
|
247 14F-1 0.18410 0.02630 -0.20171 -0.03936 0.23347
|
|
248 14F+2 -0.39285 0.23342 -0.23144 0.49711 -0.13880
|
|
249 14F-2 -0.22021 -0.39285 -0.40087 -0.13880 0.33684
|
|
250 14F+3 -0.09052 0.15678 0.00000 0.30472 -0.17593
|
|
251 14F-3 0.41103 0.23731 0.36318 -0.13611 -0.23575
|
|
252 15G 0 0.00095 0.00055 0.00497 -0.00023 -0.00040
|
|
253 15G+1 -0.00227 -0.00049 0.00387 -0.00436 -0.00444
|
|
254 15G-1 -0.00049 -0.00170 0.00224 0.00060 -0.00436
|
|
255 15G+2 -0.00096 -0.00291 -0.00226 -0.00107 -0.00068
|
|
256 15G-2 -0.00401 -0.00096 -0.00392 -0.00068 -0.00186
|
|
257 15G+3 0.00039 -0.00067 0.00000 0.00274 -0.00158
|
|
258 15G-3 -0.00075 -0.00044 -0.00745 0.00360 0.00624
|
|
259 15G+4 -0.00024 0.00758 0.00019 -0.00235 -0.00310
|
|
260 15G-4 -0.00729 0.00024 -0.00034 0.00310 0.00593
|
|
151 152 153 154 155
|
|
(A2)--V (A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.30050 5.30216 5.36972 5.37484 5.37484
|
|
1 1 Si 1S 0.00000 -0.13674 -0.04050 0.00000 0.00000
|
|
2 2S 0.00000 -0.00745 -0.00355 0.00000 0.00000
|
|
3 3S 0.00000 -2.11037 -0.64439 0.00000 0.00000
|
|
4 4S 0.00000 -6.42959 -2.18257 0.00000 0.00000
|
|
5 5S 0.00000 6.72027 4.30877 0.00000 0.00000
|
|
6 6S 0.00000 17.07534 2.21368 0.00000 0.00000
|
|
7 7S 0.00000 1.11684 0.21922 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 -0.01226 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 -0.01226
|
|
10 8PZ 0.00000 -0.02708 0.00409 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 -0.19356 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.19356
|
|
13 9PZ 0.00000 0.17161 0.13527 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 -1.28888 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -1.28888
|
|
16 10PZ 0.00000 1.11724 0.77118 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 4.90628 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 4.90628
|
|
19 11PZ 0.00000 -4.35715 -2.73737 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 3.07825 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 3.07825
|
|
22 12PZ 0.00000 -3.39888 -1.26571 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 -0.07516 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.07516
|
|
25 13PZ 0.00000 0.03099 -0.05335 0.00000 0.00000
|
|
26 14D 0 0.00000 -0.93629 0.36918 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.14251 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 -0.14251
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 -0.18491
|
|
30 14D-2 0.00000 0.00000 0.00000 -0.18491 0.00000
|
|
31 15D 0 0.00000 -2.69430 0.59060 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 -1.07014 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 -1.07014
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 -1.63739
|
|
35 15D-2 0.00000 0.00000 0.00000 -1.63739 0.00000
|
|
36 16D 0 0.00000 -0.13529 -0.26313 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.02443 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.02443
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 -0.09220
|
|
40 16D-2 0.00000 0.00000 0.00000 -0.09220 0.00000
|
|
41 17D 0 0.00000 0.10631 0.06145 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.07823 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.07823
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.01055
|
|
45 17D-2 0.00000 0.00000 0.00000 0.01055 0.00000
|
|
46 18F 0 0.00000 0.21823 0.12062 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.43039 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.43039
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 -0.23097
|
|
50 18F-2 0.00000 0.00000 0.00000 -0.23097 0.00000
|
|
51 18F+3 0.51763 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.50731 0.86746 0.00000 0.00000
|
|
53 19F 0 0.00000 0.97403 0.40892 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 -0.28540 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.28540
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 -0.12502
|
|
57 19F-2 0.00000 0.00000 0.00000 -0.12502 0.00000
|
|
58 19F+3 0.87337 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 -1.93507 0.79223 0.00000 0.00000
|
|
60 20F 0 0.00000 0.46812 0.41135 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.45834 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 -0.45834
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 -0.02854
|
|
64 20F-2 0.00000 0.00000 0.00000 -0.02854 0.00000
|
|
65 20F+3 1.22743 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 -0.57041 -0.20243 0.00000 0.00000
|
|
67 21G 0 0.00000 0.01785 -0.23274 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.20658 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.20658
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.28828
|
|
71 21G-2 0.00000 0.00000 0.00000 0.28828 0.00000
|
|
72 21G+3 0.17372 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.26675 -0.47672 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.21186
|
|
75 21G-4 0.00000 0.00000 0.00000 -0.21186 0.00000
|
|
76 22G 0 0.00000 -0.01608 -0.38044 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.01127 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.01127
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.13777
|
|
80 22G-2 0.00000 0.00000 0.00000 0.13777 0.00000
|
|
81 22G+3 -0.76079 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.61115 0.58174 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.81264
|
|
84 22G-4 0.00000 0.00000 0.00000 -0.81264 0.00000
|
|
85 23H 0 0.00000 -0.15229 -0.00682 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.15714 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 -0.15714
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.16410
|
|
89 23H-2 0.00000 0.00000 0.00000 0.16410 0.00000
|
|
90 23H+3 -0.07861 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.08063 -0.17289 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 -0.47259
|
|
93 23H-4 0.00000 0.00000 0.00000 0.47259 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.67037 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.67037
|
|
96 2 H 1S 0.00000 -0.02401 -0.00410 0.00000 -0.01102
|
|
97 2S 0.00000 0.88650 0.18566 0.00000 0.22784
|
|
98 3S 0.00000 -2.87333 0.52741 0.00000 -1.81367
|
|
99 4S 0.00000 -6.86282 -2.00255 0.00000 -3.50036
|
|
100 5S 0.00000 -0.07515 -0.00875 0.00000 0.12482
|
|
101 6PX -0.03454 0.00000 0.00000 0.03594 0.00000
|
|
102 6PY 0.00000 0.01974 -0.00364 0.00000 0.03132
|
|
103 6PZ 0.00000 -0.00845 -0.03805 0.00000 0.00838
|
|
104 7PX 0.26453 0.00000 0.00000 -0.26930 0.00000
|
|
105 7PY 0.00000 -0.11597 0.03311 0.00000 -0.27054
|
|
106 7PZ 0.00000 0.05674 0.27601 0.00000 -0.05957
|
|
107 8PX -0.03735 0.00000 0.00000 0.17285 0.00000
|
|
108 8PY 0.00000 1.40090 0.11317 0.00000 1.37994
|
|
109 8PZ 0.00000 -0.49631 -0.08508 0.00000 -0.40485
|
|
110 9PX 1.17280 0.00000 0.00000 -1.03402 0.00000
|
|
111 9PY 0.00000 3.97350 1.81230 0.00000 1.57306
|
|
112 9PZ 0.00000 -1.08259 0.56798 0.00000 -1.51224
|
|
113 10D 0 0.00000 -0.01310 0.12898 0.00000 0.06656
|
|
114 10D+1 0.07424 0.00000 0.00000 -0.03003 0.00000
|
|
115 10D-1 0.00000 0.01137 0.03340 0.00000 0.10028
|
|
116 10D+2 0.00000 0.10731 -0.04166 0.00000 -0.09664
|
|
117 10D-2 -0.05241 0.00000 0.00000 0.03104 0.00000
|
|
118 11D 0 0.00000 0.02739 -0.86448 0.00000 -0.41934
|
|
119 11D+1 -0.48292 0.00000 0.00000 0.19063 0.00000
|
|
120 11D-1 0.00000 -0.13103 -0.21865 0.00000 -0.68971
|
|
121 11D+2 0.00000 -0.78651 0.21017 0.00000 0.58424
|
|
122 11D-2 0.38613 0.00000 0.00000 -0.23288 0.00000
|
|
123 12D 0 0.00000 0.58675 1.35304 0.00000 0.14074
|
|
124 12D+1 0.73092 0.00000 0.00000 -0.04687 0.00000
|
|
125 12D-1 0.00000 0.76124 -0.11771 0.00000 1.40289
|
|
126 12D+2 0.00000 1.83763 0.43604 0.00000 0.43374
|
|
127 12D-2 -1.19495 0.00000 0.00000 0.89022 0.00000
|
|
128 13F 0 0.00000 -0.00698 0.00232 0.00000 0.00551
|
|
129 13F+1 0.00814 0.00000 0.00000 -0.03670 0.00000
|
|
130 13F-1 0.00000 0.02019 0.04994 0.00000 -0.04730
|
|
131 13F+2 0.00000 -0.00941 0.01328 0.00000 -0.04326
|
|
132 13F-2 0.04571 0.00000 0.00000 -0.00821 0.00000
|
|
133 13F+3 0.07999 0.00000 0.00000 -0.04992 0.00000
|
|
134 13F-3 0.00000 0.03690 0.00472 0.00000 0.03346
|
|
135 14F 0 0.00000 0.09044 -0.01005 0.00000 0.00378
|
|
136 14F+1 -0.05455 0.00000 0.00000 0.37073 0.00000
|
|
137 14F-1 0.00000 -0.20131 -0.50546 0.00000 0.37726
|
|
138 14F+2 0.00000 0.12693 -0.11920 0.00000 0.48463
|
|
139 14F-2 -0.42808 0.00000 0.00000 0.05838 0.00000
|
|
140 14F+3 -0.72920 0.00000 0.00000 0.45607 0.00000
|
|
141 14F-3 0.00000 -0.41327 -0.03121 0.00000 -0.39125
|
|
142 15G 0 0.00000 -0.00217 -0.00129 0.00000 0.00053
|
|
143 15G+1 0.00061 0.00000 0.00000 -0.00449 0.00000
|
|
144 15G-1 0.00000 -0.00971 -0.00116 0.00000 -0.00796
|
|
145 15G+2 0.00000 -0.00345 -0.00366 0.00000 -0.00452
|
|
146 15G-2 -0.00057 0.00000 0.00000 0.00037 0.00000
|
|
147 15G+3 0.00224 0.00000 0.00000 -0.00344 0.00000
|
|
148 15G-3 0.00000 -0.01007 -0.00254 0.00000 -0.00087
|
|
149 15G+4 0.00000 -0.00913 -0.00832 0.00000 -0.00684
|
|
150 15G-4 -0.00275 0.00000 0.00000 -0.00504 0.00000
|
|
151 3 H 1S 0.00000 -0.02401 -0.00410 -0.00954 0.00551
|
|
152 2S 0.00000 0.88650 0.18566 0.19731 -0.11392
|
|
153 3S 0.00000 -2.87333 0.52741 -1.57068 0.90684
|
|
154 4S 0.00000 -6.86282 -2.00255 -3.03140 1.75018
|
|
155 5S 0.00000 -0.07515 -0.00875 0.10810 -0.06241
|
|
156 6PX 0.01727 0.01709 -0.00315 0.03248 0.00200
|
|
157 6PY 0.02991 -0.00987 0.00182 0.00200 0.03479
|
|
158 6PZ 0.00000 -0.00845 -0.03805 0.00726 -0.00419
|
|
159 7PX -0.13226 -0.10043 0.02867 -0.27023 0.00054
|
|
160 7PY -0.22909 0.05799 -0.01655 0.00054 -0.26961
|
|
161 7PZ 0.00000 0.05674 0.27601 -0.05159 0.02979
|
|
162 8PX 0.01867 1.21322 0.09800 1.07817 -0.52269
|
|
163 8PY 0.03234 -0.70045 -0.05658 -0.52269 0.47462
|
|
164 8PZ 0.00000 -0.49631 -0.08508 -0.35061 0.20242
|
|
165 9PX -0.58640 3.44115 1.56950 0.92129 -1.12890
|
|
166 9PY -1.01568 -1.98675 -0.90615 -1.12890 -0.38225
|
|
167 9PZ 0.00000 -1.08259 0.56798 -1.30963 0.75612
|
|
168 10D 0 0.00000 -0.01310 0.12898 0.05764 -0.03328
|
|
169 10D+1 -0.03712 0.00985 0.02893 0.06770 -0.05643
|
|
170 10D-1 -0.06429 -0.00569 -0.01670 -0.05643 0.00254
|
|
171 10D+2 0.04539 -0.05365 0.02083 0.05529 -0.00088
|
|
172 10D-2 0.02621 0.09293 -0.03608 -0.06472 0.05529
|
|
173 11D 0 0.00000 0.02739 -0.86448 -0.36316 0.20967
|
|
174 11D+1 0.24146 -0.11348 -0.18935 -0.46962 0.38120
|
|
175 11D-1 0.41822 0.06552 0.10932 0.38120 -0.02945
|
|
176 11D+2 -0.33440 0.39326 -0.10509 -0.35382 -0.02860
|
|
177 11D-2 -0.19306 -0.68114 0.18201 0.37996 -0.35382
|
|
178 12D 0 0.00000 0.58675 1.35304 0.12188 -0.07037
|
|
179 12D+1 -0.36546 0.65925 -0.10194 1.04045 -0.62776
|
|
180 12D-1 -0.63300 -0.38062 0.05886 -0.62776 0.31557
|
|
181 12D+2 1.03485 -0.91882 -0.21802 0.19767 0.77610
|
|
182 12D-2 0.59747 1.59144 0.37762 0.54786 0.19767
|
|
183 13F 0 0.00000 -0.00698 0.00232 0.00477 -0.00275
|
|
184 13F+1 -0.00407 0.01749 0.04325 -0.04465 0.00459
|
|
185 13F-1 -0.00705 -0.01010 -0.02497 0.00459 -0.03935
|
|
186 13F+2 -0.03958 0.00470 -0.00664 0.01518 -0.01698
|
|
187 13F-2 -0.02285 -0.00815 0.01150 -0.03450 0.01518
|
|
188 13F+3 0.07999 0.00000 0.00000 0.02496 0.04324
|
|
189 13F-3 0.00000 0.03690 0.00472 0.02897 -0.01673
|
|
190 14F 0 0.00000 0.09044 -0.01005 0.00328 -0.00189
|
|
191 14F+1 0.02727 -0.17434 -0.43774 0.37563 -0.00283
|
|
192 14F-1 0.04724 0.10066 0.25273 -0.00283 0.37236
|
|
193 14F+2 0.37072 -0.06346 0.05960 -0.18457 0.16494
|
|
194 14F-2 0.21404 0.10992 -0.10323 0.37807 -0.18457
|
|
195 14F+3 -0.72920 0.00000 0.00000 -0.22804 -0.39497
|
|
196 14F-3 0.00000 -0.41327 -0.03121 -0.33883 0.19562
|
|
197 15G 0 0.00000 -0.00217 -0.00129 0.00046 -0.00026
|
|
198 15G+1 -0.00030 -0.00841 -0.00100 -0.00709 0.00150
|
|
199 15G-1 -0.00052 0.00485 0.00058 0.00150 -0.00535
|
|
200 15G+2 0.00049 0.00173 0.00183 0.00212 -0.00085
|
|
201 15G-2 0.00028 -0.00299 -0.00317 -0.00330 0.00212
|
|
202 15G+3 0.00224 0.00000 0.00000 0.00172 0.00297
|
|
203 15G-3 0.00000 -0.01007 -0.00254 -0.00076 0.00044
|
|
204 15G+4 -0.00238 0.00456 0.00416 0.00514 0.00207
|
|
205 15G-4 0.00137 0.00790 0.00721 0.00387 -0.00514
|
|
206 4 H 1S 0.00000 -0.02401 -0.00410 0.00954 0.00551
|
|
207 2S 0.00000 0.88650 0.18566 -0.19731 -0.11392
|
|
208 3S 0.00000 -2.87333 0.52741 1.57068 0.90684
|
|
209 4S 0.00000 -6.86282 -2.00255 3.03140 1.75018
|
|
210 5S 0.00000 -0.07515 -0.00875 -0.10810 -0.06241
|
|
211 6PX 0.01727 -0.01709 0.00315 0.03248 -0.00200
|
|
212 6PY -0.02991 -0.00987 0.00182 -0.00200 0.03479
|
|
213 6PZ 0.00000 -0.00845 -0.03805 -0.00726 -0.00419
|
|
214 7PX -0.13226 0.10043 -0.02867 -0.27023 -0.00054
|
|
215 7PY 0.22909 0.05799 -0.01655 -0.00054 -0.26961
|
|
216 7PZ 0.00000 0.05674 0.27601 0.05159 0.02979
|
|
217 8PX 0.01867 -1.21322 -0.09800 1.07817 0.52269
|
|
218 8PY -0.03234 -0.70045 -0.05658 0.52269 0.47462
|
|
219 8PZ 0.00000 -0.49631 -0.08508 0.35061 0.20242
|
|
220 9PX -0.58640 -3.44115 -1.56950 0.92129 1.12890
|
|
221 9PY 1.01568 -1.98675 -0.90615 1.12890 -0.38225
|
|
222 9PZ 0.00000 -1.08259 0.56798 1.30963 0.75612
|
|
223 10D 0 0.00000 -0.01310 0.12898 -0.05764 -0.03328
|
|
224 10D+1 -0.03712 -0.00985 -0.02893 0.06770 0.05643
|
|
225 10D-1 0.06429 -0.00569 -0.01670 0.05643 0.00254
|
|
226 10D+2 -0.04539 -0.05365 0.02083 -0.05529 -0.00088
|
|
227 10D-2 0.02621 -0.09293 0.03608 -0.06472 -0.05529
|
|
228 11D 0 0.00000 0.02739 -0.86448 0.36316 0.20967
|
|
229 11D+1 0.24146 0.11348 0.18935 -0.46962 -0.38120
|
|
230 11D-1 -0.41822 0.06552 0.10932 -0.38120 -0.02945
|
|
231 11D+2 0.33440 0.39326 -0.10509 0.35382 -0.02860
|
|
232 11D-2 -0.19306 0.68114 -0.18201 0.37996 0.35382
|
|
233 12D 0 0.00000 0.58675 1.35304 -0.12188 -0.07037
|
|
234 12D+1 -0.36546 -0.65925 0.10194 1.04045 0.62776
|
|
235 12D-1 0.63300 -0.38062 0.05886 0.62776 0.31557
|
|
236 12D+2 -1.03485 -0.91882 -0.21802 -0.19767 0.77610
|
|
237 12D-2 0.59747 -1.59144 -0.37762 0.54786 -0.19767
|
|
238 13F 0 0.00000 -0.00698 0.00232 -0.00477 -0.00275
|
|
239 13F+1 -0.00407 -0.01749 -0.04325 -0.04465 -0.00459
|
|
240 13F-1 0.00705 -0.01010 -0.02497 -0.00459 -0.03935
|
|
241 13F+2 0.03958 0.00470 -0.00664 -0.01518 -0.01698
|
|
242 13F-2 -0.02285 0.00815 -0.01150 -0.03450 -0.01518
|
|
243 13F+3 0.07999 0.00000 0.00000 0.02496 -0.04324
|
|
244 13F-3 0.00000 0.03690 0.00472 -0.02897 -0.01673
|
|
245 14F 0 0.00000 0.09044 -0.01005 -0.00328 -0.00189
|
|
246 14F+1 0.02727 0.17434 0.43774 0.37563 0.00283
|
|
247 14F-1 -0.04724 0.10066 0.25273 0.00283 0.37236
|
|
248 14F+2 -0.37072 -0.06346 0.05960 0.18457 0.16494
|
|
249 14F-2 0.21404 -0.10992 0.10323 0.37807 0.18457
|
|
250 14F+3 -0.72920 0.00000 0.00000 -0.22804 0.39497
|
|
251 14F-3 0.00000 -0.41327 -0.03121 0.33883 0.19562
|
|
252 15G 0 0.00000 -0.00217 -0.00129 -0.00046 -0.00026
|
|
253 15G+1 -0.00030 0.00841 0.00100 -0.00709 -0.00150
|
|
254 15G-1 0.00052 0.00485 0.00058 -0.00150 -0.00535
|
|
255 15G+2 -0.00049 0.00173 0.00183 -0.00212 -0.00085
|
|
256 15G-2 0.00028 0.00299 0.00317 -0.00330 -0.00212
|
|
257 15G+3 0.00224 0.00000 0.00000 0.00172 -0.00297
|
|
258 15G-3 0.00000 -0.01007 -0.00254 0.00076 0.00044
|
|
259 15G+4 0.00238 0.00456 0.00416 -0.00514 0.00207
|
|
260 15G-4 0.00137 -0.00790 -0.00721 0.00387 0.00514
|
|
156 157 158 159 160
|
|
(E)--V (E)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.46262 5.46262 5.54254 5.75557 5.75557
|
|
1 1 Si 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.02075 0.00000 0.01016 0.00000
|
|
9 8PY 0.02075 0.00000 0.00000 0.00000 0.01016
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 -0.09122 0.00000 -0.10140 0.00000
|
|
12 9PY -0.09122 0.00000 0.00000 0.00000 -0.10140
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 -0.50623 0.00000 -0.20748 0.00000
|
|
15 10PY -0.50623 0.00000 0.00000 0.00000 -0.20748
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 2.08809 0.00000 -1.97922 0.00000
|
|
18 11PY 2.08809 0.00000 0.00000 0.00000 -1.97922
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00241 0.00000 -1.90848 0.00000
|
|
21 12PY 0.00241 0.00000 0.00000 0.00000 -1.90848
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.01159 0.00000 -0.20731 0.00000
|
|
24 13PY 0.01159 0.00000 0.00000 0.00000 -0.20731
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 -0.03505 0.00000 0.79506 0.00000
|
|
28 14D-1 -0.03505 0.00000 0.00000 0.00000 0.79506
|
|
29 14D+2 0.76593 0.00000 0.00000 0.00000 0.52213
|
|
30 14D-2 0.00000 0.76593 0.00000 0.52213 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 -1.04034 0.00000 0.73403 0.00000
|
|
33 15D-1 -1.04034 0.00000 0.00000 0.00000 0.73403
|
|
34 15D+2 1.93654 0.00000 0.00000 0.00000 1.00481
|
|
35 15D-2 0.00000 1.93654 0.00000 1.00481 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.14522 0.00000 0.61356 0.00000
|
|
38 16D-1 0.14522 0.00000 0.00000 0.00000 0.61356
|
|
39 16D+2 -0.56219 0.00000 0.00000 0.00000 0.28082
|
|
40 16D-2 0.00000 -0.56219 0.00000 0.28082 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.07107 0.00000 -0.33906 0.00000
|
|
43 17D-1 -0.07107 0.00000 0.00000 0.00000 -0.33906
|
|
44 17D+2 0.23294 0.00000 0.00000 0.00000 -0.06753
|
|
45 17D-2 0.00000 0.23294 0.00000 -0.06753 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.25236 0.00000 -0.20256 0.00000
|
|
48 18F-1 0.25236 0.00000 0.00000 0.00000 -0.20256
|
|
49 18F+2 -0.62992 0.00000 0.00000 0.00000 -0.29000
|
|
50 18F-2 0.00000 -0.62992 0.00000 -0.29000 0.00000
|
|
51 18F+3 0.00000 0.00000 -1.08668 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.12775 0.00000 -0.41516 0.00000
|
|
55 19F-1 0.12775 0.00000 0.00000 0.00000 -0.41516
|
|
56 19F+2 -0.44154 0.00000 0.00000 0.00000 -0.13910
|
|
57 19F-2 0.00000 -0.44154 0.00000 -0.13910 0.00000
|
|
58 19F+3 0.00000 0.00000 -0.57753 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 -0.07618 0.00000 0.13377 0.00000
|
|
62 20F-1 -0.07618 0.00000 0.00000 0.00000 0.13377
|
|
63 20F+2 -0.20417 0.00000 0.00000 0.00000 -0.10718
|
|
64 20F-2 0.00000 -0.20417 0.00000 -0.10718 0.00000
|
|
65 20F+3 0.00000 0.00000 0.70486 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.04793 0.00000 0.14947 0.00000
|
|
69 21G-1 0.04793 0.00000 0.00000 0.00000 0.14947
|
|
70 21G+2 0.20841 0.00000 0.00000 0.00000 0.17267
|
|
71 21G-2 0.00000 0.20841 0.00000 0.17267 0.00000
|
|
72 21G+3 0.00000 0.00000 1.45983 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 -0.66784 0.00000 0.00000 0.00000 0.25214
|
|
75 21G-4 0.00000 0.66784 0.00000 -0.25214 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.27997 0.00000 0.11240 0.00000
|
|
78 22G-1 0.27997 0.00000 0.00000 0.00000 0.11240
|
|
79 22G+2 -0.24282 0.00000 0.00000 0.00000 -0.33006
|
|
80 22G-2 0.00000 -0.24282 0.00000 -0.33006 0.00000
|
|
81 22G+3 0.00000 0.00000 -0.10254 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.51337 0.00000 0.00000 0.00000 -0.27591
|
|
84 22G-4 0.00000 -0.51337 0.00000 0.27591 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.11245 0.00000 -0.26684 0.00000
|
|
87 23H-1 -0.11245 0.00000 0.00000 0.00000 -0.26684
|
|
88 23H+2 -0.03546 0.00000 0.00000 0.00000 -0.10963
|
|
89 23H-2 0.00000 -0.03546 0.00000 -0.10963 0.00000
|
|
90 23H+3 0.00000 0.00000 -1.20291 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00962 0.00000 0.00000 0.00000 0.01762
|
|
93 23H-4 0.00000 -0.00962 0.00000 -0.01762 0.00000
|
|
94 23H+5 0.00000 0.76699 0.00000 0.38236 0.00000
|
|
95 23H-5 -0.76699 0.00000 0.00000 0.00000 -0.38236
|
|
96 2 H 1S -0.00385 0.00000 0.00000 0.00000 0.00253
|
|
97 2S 0.20884 0.00000 0.00000 0.00000 -0.13315
|
|
98 3S 1.00486 0.00000 0.00000 0.00000 -0.26066
|
|
99 4S -1.03385 0.00000 0.00000 0.00000 4.25582
|
|
100 5S 0.04736 0.00000 0.00000 0.00000 0.07764
|
|
101 6PX 0.00000 0.02956 -0.00355 -0.03652 0.00000
|
|
102 6PY 0.00820 0.00000 0.00000 0.00000 -0.01657
|
|
103 6PZ 0.00215 0.00000 0.00000 0.00000 -0.01978
|
|
104 7PX 0.00000 -0.21334 0.02232 0.27563 0.00000
|
|
105 7PY -0.03406 0.00000 0.00000 0.00000 0.10444
|
|
106 7PZ -0.02534 0.00000 0.00000 0.00000 0.15236
|
|
107 8PX 0.00000 -0.14348 -0.23275 -0.41688 0.00000
|
|
108 8PY -0.17972 0.00000 0.00000 0.00000 -0.09931
|
|
109 8PZ 0.28087 0.00000 0.00000 0.00000 0.21127
|
|
110 9PX 0.00000 -1.24685 -0.96809 -0.09797 0.00000
|
|
111 9PY 1.20745 0.00000 0.00000 0.00000 -2.65885
|
|
112 9PZ -0.13516 0.00000 0.00000 0.00000 -0.19479
|
|
113 10D 0 0.03194 0.00000 0.00000 0.00000 -0.14159
|
|
114 10D+1 0.00000 0.18390 -0.08258 -0.00501 0.00000
|
|
115 10D-1 0.04167 0.00000 0.00000 0.00000 0.11225
|
|
116 10D+2 0.02911 0.00000 0.00000 0.00000 -0.11335
|
|
117 10D-2 0.00000 0.03673 0.03212 0.02612 0.00000
|
|
118 11D 0 -0.25039 0.00000 0.00000 0.00000 0.98713
|
|
119 11D+1 0.00000 -1.17632 0.54125 0.03756 0.00000
|
|
120 11D-1 -0.29496 0.00000 0.00000 0.00000 -0.72464
|
|
121 11D+2 -0.24819 0.00000 0.00000 0.00000 0.82729
|
|
122 11D-2 0.00000 -0.29170 -0.22466 -0.20778 0.00000
|
|
123 12D 0 0.79847 0.00000 0.00000 0.00000 -0.99061
|
|
124 12D+1 0.00000 0.71087 0.21651 -0.18017 0.00000
|
|
125 12D-1 0.29527 0.00000 0.00000 0.00000 0.31230
|
|
126 12D+2 0.25200 0.00000 0.00000 0.00000 -1.51891
|
|
127 12D-2 0.00000 1.28515 0.50667 0.26970 0.00000
|
|
128 13F 0 -0.02501 0.00000 0.00000 0.00000 -0.00090
|
|
129 13F+1 0.00000 -0.00418 -0.02031 0.00938 0.00000
|
|
130 13F-1 0.02192 0.00000 0.00000 0.00000 -0.00975
|
|
131 13F+2 -0.00248 0.00000 0.00000 0.00000 0.00900
|
|
132 13F-2 0.00000 -0.00929 0.07084 -0.00837 0.00000
|
|
133 13F+3 0.00000 -0.04969 -0.00557 0.00746 0.00000
|
|
134 13F-3 -0.02997 0.00000 0.00000 0.00000 -0.04947
|
|
135 14F 0 0.23675 0.00000 0.00000 0.00000 0.02712
|
|
136 14F+1 0.00000 0.09114 0.21907 -0.07063 0.00000
|
|
137 14F-1 -0.24518 0.00000 0.00000 0.00000 0.14075
|
|
138 14F+2 -0.01449 0.00000 0.00000 0.00000 -0.05277
|
|
139 14F-2 0.00000 0.06364 -0.70310 0.10176 0.00000
|
|
140 14F+3 0.00000 0.56433 0.05341 -0.03434 0.00000
|
|
141 14F-3 0.33511 0.00000 0.00000 0.00000 0.49980
|
|
142 15G 0 -0.00591 0.00000 0.00000 0.00000 -0.00546
|
|
143 15G+1 0.00000 0.00655 0.00410 0.00296 0.00000
|
|
144 15G-1 -0.00414 0.00000 0.00000 0.00000 0.00289
|
|
145 15G+2 -0.00436 0.00000 0.00000 0.00000 -0.00562
|
|
146 15G-2 0.00000 -0.00179 -0.00283 -0.00256 0.00000
|
|
147 15G+3 0.00000 0.00816 0.00451 -0.00360 0.00000
|
|
148 15G-3 -0.00014 0.00000 0.00000 0.00000 0.00338
|
|
149 15G+4 -0.00473 0.00000 0.00000 0.00000 -0.00655
|
|
150 15G-4 0.00000 -0.00764 -0.00053 -0.00588 0.00000
|
|
151 3 H 1S 0.00192 -0.00333 0.00000 0.00219 -0.00127
|
|
152 2S -0.10442 0.18086 0.00000 -0.11531 0.06657
|
|
153 3S -0.50243 0.87024 0.00000 -0.22574 0.13033
|
|
154 4S 0.51693 -0.89534 0.00000 3.68565 -2.12791
|
|
155 5S -0.02368 0.04101 0.00000 0.06724 -0.03882
|
|
156 6PX 0.00925 0.01354 0.00177 -0.02156 -0.00864
|
|
157 6PY 0.02422 0.00925 0.00307 -0.00864 -0.03153
|
|
158 6PZ -0.00107 0.00186 0.00000 -0.01713 0.00989
|
|
159 7PX -0.07763 -0.07888 -0.01116 0.14724 0.07412
|
|
160 7PY -0.16852 -0.07763 -0.01933 0.07412 0.23283
|
|
161 7PZ 0.01267 -0.02194 0.00000 0.13195 -0.07618
|
|
162 8PX 0.01569 -0.17066 0.11638 -0.17870 -0.13751
|
|
163 8PY -0.15254 0.01569 0.20157 -0.13751 -0.33749
|
|
164 8PZ -0.14043 0.24324 0.00000 0.18296 -0.10563
|
|
165 9PX -1.06274 0.59387 0.48404 -2.01863 1.10889
|
|
166 9PY -0.63328 -1.06274 0.83839 1.10889 -0.73819
|
|
167 9PZ 0.06758 -0.11706 0.00000 -0.16869 0.09739
|
|
168 10D 0 -0.01597 0.02766 0.00000 -0.12262 0.07079
|
|
169 10D+1 0.06158 0.07723 0.04129 0.08294 -0.05078
|
|
170 10D-1 0.14834 0.06158 0.07151 -0.05078 0.02431
|
|
171 10D+2 0.03483 0.00330 -0.02782 0.06039 -0.00874
|
|
172 10D-2 0.00330 0.03102 -0.01606 -0.07848 0.06039
|
|
173 11D 0 0.12519 -0.21684 0.00000 0.85488 -0.49356
|
|
174 11D+1 -0.38164 -0.51530 -0.27063 -0.53409 0.33004
|
|
175 11D-1 -0.95598 -0.38164 -0.46874 0.33004 -0.15299
|
|
176 11D+2 -0.28083 -0.01884 0.19456 -0.44820 0.05099
|
|
177 11D-2 -0.01884 -0.25907 0.11233 0.56852 -0.44820
|
|
178 12D 0 -0.39924 0.69150 0.00000 -0.85789 0.49531
|
|
179 12D+1 0.17996 0.39917 -0.10826 0.18918 -0.21324
|
|
180 12D-1 0.60697 0.17996 -0.18750 -0.21324 -0.05705
|
|
181 12D+2 1.02686 0.44737 -0.43879 0.77449 -0.17745
|
|
182 12D-2 0.44737 0.51029 -0.25334 -1.07176 0.77449
|
|
183 13F 0 0.01251 -0.02166 0.00000 -0.00078 0.00045
|
|
184 13F+1 -0.01130 0.01539 0.01016 -0.00497 0.00828
|
|
185 13F-1 0.00234 -0.01130 0.01759 0.00828 0.00460
|
|
186 13F+2 -0.00759 -0.00295 -0.06135 -0.00752 -0.00403
|
|
187 13F-2 -0.00295 -0.00418 -0.03542 0.00466 -0.00752
|
|
188 13F+3 0.04304 0.02485 -0.00557 -0.00373 -0.00646
|
|
189 13F-3 0.01499 -0.02596 0.00000 -0.04284 0.02473
|
|
190 14F 0 -0.11837 0.20503 0.00000 0.02348 -0.01356
|
|
191 14F+1 0.14563 -0.16110 -0.10953 0.08791 -0.09153
|
|
192 14F-1 0.00706 0.14563 -0.18972 -0.09153 -0.01778
|
|
193 14F+2 0.04411 0.03383 0.60890 0.06692 0.06313
|
|
194 14F-2 0.03383 0.00504 0.35155 -0.01414 0.06692
|
|
195 14F+3 -0.48873 -0.28217 0.05341 0.01717 0.02974
|
|
196 14F-3 -0.16755 0.29021 0.00000 0.43284 -0.24990
|
|
197 15G 0 0.00296 -0.00512 0.00000 -0.00473 0.00273
|
|
198 15G+1 0.00463 -0.00147 -0.00205 0.00291 0.00003
|
|
199 15G-1 0.00388 0.00463 -0.00355 0.00003 0.00294
|
|
200 15G+2 -0.00243 0.00112 0.00245 0.00133 -0.00333
|
|
201 15G-2 0.00112 -0.00372 0.00141 -0.00486 0.00133
|
|
202 15G+3 -0.00707 -0.00408 0.00451 0.00180 0.00312
|
|
203 15G-3 0.00007 -0.00012 0.00000 0.00293 -0.00169
|
|
204 15G+4 0.00455 0.00536 -0.00046 0.00538 0.00277
|
|
205 15G-4 -0.00536 0.00164 0.00027 0.00345 -0.00538
|
|
206 4 H 1S 0.00192 0.00333 0.00000 -0.00219 -0.00127
|
|
207 2S -0.10442 -0.18086 0.00000 0.11531 0.06657
|
|
208 3S -0.50243 -0.87024 0.00000 0.22574 0.13033
|
|
209 4S 0.51693 0.89534 0.00000 -3.68565 -2.12791
|
|
210 5S -0.02368 -0.04101 0.00000 -0.06724 -0.03882
|
|
211 6PX -0.00925 0.01354 0.00177 -0.02156 0.00864
|
|
212 6PY 0.02422 -0.00925 -0.00307 0.00864 -0.03153
|
|
213 6PZ -0.00107 -0.00186 0.00000 0.01713 0.00989
|
|
214 7PX 0.07763 -0.07888 -0.01116 0.14724 -0.07412
|
|
215 7PY -0.16852 0.07763 0.01933 -0.07412 0.23283
|
|
216 7PZ 0.01267 0.02194 0.00000 -0.13195 -0.07618
|
|
217 8PX -0.01569 -0.17066 0.11638 -0.17870 0.13751
|
|
218 8PY -0.15254 -0.01569 -0.20157 0.13751 -0.33749
|
|
219 8PZ -0.14043 -0.24324 0.00000 -0.18296 -0.10563
|
|
220 9PX 1.06274 0.59387 0.48404 -2.01863 -1.10889
|
|
221 9PY -0.63328 1.06274 -0.83839 -1.10889 -0.73819
|
|
222 9PZ 0.06758 0.11706 0.00000 0.16869 0.09739
|
|
223 10D 0 -0.01597 -0.02766 0.00000 0.12262 0.07079
|
|
224 10D+1 -0.06158 0.07723 0.04129 0.08294 0.05078
|
|
225 10D-1 0.14834 -0.06158 -0.07151 0.05078 0.02431
|
|
226 10D+2 0.03483 -0.00330 0.02782 -0.06039 -0.00874
|
|
227 10D-2 -0.00330 0.03102 -0.01606 -0.07848 -0.06039
|
|
228 11D 0 0.12519 0.21684 0.00000 -0.85488 -0.49356
|
|
229 11D+1 0.38164 -0.51530 -0.27063 -0.53409 -0.33004
|
|
230 11D-1 -0.95598 0.38164 0.46874 -0.33004 -0.15299
|
|
231 11D+2 -0.28083 0.01884 -0.19456 0.44820 0.05099
|
|
232 11D-2 0.01884 -0.25907 0.11233 0.56852 0.44820
|
|
233 12D 0 -0.39924 -0.69150 0.00000 0.85789 0.49531
|
|
234 12D+1 -0.17996 0.39917 -0.10826 0.18918 0.21324
|
|
235 12D-1 0.60697 -0.17996 0.18750 0.21324 -0.05705
|
|
236 12D+2 1.02686 -0.44737 0.43879 -0.77449 -0.17745
|
|
237 12D-2 -0.44737 0.51029 -0.25334 -1.07176 -0.77449
|
|
238 13F 0 0.01251 0.02166 0.00000 0.00078 0.00045
|
|
239 13F+1 0.01130 0.01539 0.01016 -0.00497 -0.00828
|
|
240 13F-1 0.00234 0.01130 -0.01759 -0.00828 0.00460
|
|
241 13F+2 -0.00759 0.00295 0.06135 0.00752 -0.00403
|
|
242 13F-2 0.00295 -0.00418 -0.03542 0.00466 0.00752
|
|
243 13F+3 -0.04304 0.02485 -0.00557 -0.00373 0.00646
|
|
244 13F-3 0.01499 0.02596 0.00000 0.04284 0.02473
|
|
245 14F 0 -0.11837 -0.20503 0.00000 -0.02348 -0.01356
|
|
246 14F+1 -0.14563 -0.16110 -0.10953 0.08791 0.09153
|
|
247 14F-1 0.00706 -0.14563 0.18972 0.09153 -0.01778
|
|
248 14F+2 0.04411 -0.03383 -0.60890 -0.06692 0.06313
|
|
249 14F-2 -0.03383 0.00504 0.35155 -0.01414 -0.06692
|
|
250 14F+3 0.48873 -0.28217 0.05341 0.01717 -0.02974
|
|
251 14F-3 -0.16755 -0.29021 0.00000 -0.43284 -0.24990
|
|
252 15G 0 0.00296 0.00512 0.00000 0.00473 0.00273
|
|
253 15G+1 -0.00463 -0.00147 -0.00205 0.00291 -0.00003
|
|
254 15G-1 0.00388 -0.00463 0.00355 -0.00003 0.00294
|
|
255 15G+2 -0.00243 -0.00112 -0.00245 -0.00133 -0.00333
|
|
256 15G-2 -0.00112 -0.00372 0.00141 -0.00486 -0.00133
|
|
257 15G+3 0.00707 -0.00408 0.00451 0.00180 -0.00312
|
|
258 15G-3 0.00007 0.00012 0.00000 -0.00293 -0.00169
|
|
259 15G+4 0.00455 -0.00536 0.00046 -0.00538 0.00277
|
|
260 15G-4 0.00536 0.00164 0.00027 0.00345 0.00538
|
|
161 162 163 164 165
|
|
(A2)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.92490 6.00396 6.05998 6.05998 6.29999
|
|
1 1 Si 1S 0.00000 -0.04459 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.00075 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.65421 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -1.28009 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -1.30095 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 5.13565 0.00000 0.00000 0.00000
|
|
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180 12D-1 -0.40646 0.33751 -0.42175 0.10971 -0.17284
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181 12D+2 0.71922 0.03398 -0.66357 -0.15336 0.45347
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182 12D-2 0.41524 -0.05886 0.61286 -0.66357 0.25973
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202 15G+3 0.00468 0.00000 -0.00469 -0.00812 -0.00229
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212 6PY 0.03544 -0.00484 -0.01094 -0.00628 -0.01364
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233 12D 0 0.00000 0.39662 -0.01943 -0.01122 0.01018
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237 12D-2 0.41524 0.05886 0.61286 0.66357 0.25973
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245 14F 0 0.00000 -0.05020 -0.11423 -0.06595 0.05795
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247 14F-1 0.13073 0.08790 0.02436 -0.11557 -0.14448
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248 14F+2 -0.22457 0.02723 0.06204 0.03160 0.09576
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249 14F-2 0.12966 0.04716 0.10324 0.06204 -0.01237
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250 14F+3 0.19985 0.00000 0.16265 -0.28172 -0.03116
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251 14F-3 0.00000 0.17503 0.35662 0.20590 0.03146
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252 15G 0 0.00000 0.00811 0.00834 0.00481 -0.01389
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256 15G-2 -0.00368 -0.00747 -0.00108 0.00169 0.01295
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257 15G+3 0.00468 0.00000 -0.00469 0.00812 -0.00229
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260 15G-4 -0.00395 -0.00260 -0.01560 0.00272 -0.00029
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166 167 168 169 170
|
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(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 6.29999 6.44812 6.46101 6.46101 6.62809
|
|
1 1 Si 1S 0.00000 -0.11273 0.00000 0.00000 0.01349
|
|
2 2S 0.00000 0.02772 0.00000 0.00000 -0.02131
|
|
3 3S 0.00000 -1.76814 0.00000 0.00000 0.07693
|
|
4 4S 0.00000 -3.96692 0.00000 0.00000 -0.72903
|
|
5 5S 0.00000 -2.07634 0.00000 0.00000 0.71597
|
|
6 6S 0.00000 13.33749 0.00000 0.00000 8.99268
|
|
7 7S 0.00000 -0.58718 0.00000 0.00000 -0.40368
|
|
8 8PX 0.00000 0.00000 -0.01631 0.00000 0.00000
|
|
9 8PY -0.03518 0.00000 0.00000 -0.01631 0.00000
|
|
10 8PZ 0.00000 -0.02121 0.00000 0.00000 -0.00548
|
|
11 9PX 0.00000 0.00000 0.07435 0.00000 0.00000
|
|
12 9PY 0.34894 0.00000 0.00000 0.07435 0.00000
|
|
13 9PZ 0.00000 0.15313 0.00000 0.00000 -0.01771
|
|
14 10PX 0.00000 0.00000 0.34950 0.00000 0.00000
|
|
15 10PY 1.85394 0.00000 0.00000 0.34950 0.00000
|
|
16 10PZ 0.00000 0.75198 0.00000 0.00000 0.17894
|
|
17 11PX 0.00000 0.00000 -0.16144 0.00000 0.00000
|
|
18 11PY -3.10570 0.00000 0.00000 -0.16144 0.00000
|
|
19 11PZ 0.00000 -0.89344 0.00000 0.00000 -1.51736
|
|
20 12PX 0.00000 0.00000 1.04808 0.00000 0.00000
|
|
21 12PY -0.98489 0.00000 0.00000 1.04808 0.00000
|
|
22 12PZ 0.00000 -1.61849 0.00000 0.00000 -1.58189
|
|
23 13PX 0.00000 0.00000 0.07480 0.00000 0.00000
|
|
24 13PY 0.09585 0.00000 0.00000 0.07480 0.00000
|
|
25 13PZ 0.00000 0.15481 0.00000 0.00000 0.14092
|
|
26 14D 0 0.00000 -0.96973 0.00000 0.00000 -0.49676
|
|
27 14D+1 0.00000 0.00000 -0.35227 0.00000 0.00000
|
|
28 14D-1 0.24549 0.00000 0.00000 -0.35227 0.00000
|
|
29 14D+2 0.74654 0.00000 0.00000 -0.17879 0.00000
|
|
30 14D-2 0.00000 0.00000 -0.17879 0.00000 0.00000
|
|
31 15D 0 0.00000 -4.72704 0.00000 0.00000 -1.60429
|
|
32 15D+1 0.00000 0.00000 -1.99255 0.00000 0.00000
|
|
33 15D-1 2.53013 0.00000 0.00000 -1.99255 0.00000
|
|
34 15D+2 3.10959 0.00000 0.00000 3.63987 0.00000
|
|
35 15D-2 0.00000 0.00000 3.63987 0.00000 0.00000
|
|
36 16D 0 0.00000 2.01073 0.00000 0.00000 0.90220
|
|
37 16D+1 0.00000 0.00000 1.29013 0.00000 0.00000
|
|
38 16D-1 -1.30003 0.00000 0.00000 1.29013 0.00000
|
|
39 16D+2 -0.70624 0.00000 0.00000 -1.52645 0.00000
|
|
40 16D-2 0.00000 0.00000 -1.52645 0.00000 0.00000
|
|
41 17D 0 0.00000 -1.07348 0.00000 0.00000 -0.86210
|
|
42 17D+1 0.00000 0.00000 -0.96669 0.00000 0.00000
|
|
43 17D-1 0.79107 0.00000 0.00000 -0.96669 0.00000
|
|
44 17D+2 0.33718 0.00000 0.00000 0.82249 0.00000
|
|
45 17D-2 0.00000 0.00000 0.82249 0.00000 0.00000
|
|
46 18F 0 0.00000 0.35788 0.00000 0.00000 0.23972
|
|
47 18F+1 0.00000 0.00000 0.06068 0.00000 0.00000
|
|
48 18F-1 -0.14653 0.00000 0.00000 0.06068 0.00000
|
|
49 18F+2 -0.61522 0.00000 0.00000 0.19502 0.00000
|
|
50 18F-2 0.00000 0.00000 0.19502 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -1.04047 0.00000 0.00000 -0.47920
|
|
53 19F 0 0.00000 1.04229 0.00000 0.00000 0.25605
|
|
54 19F+1 0.00000 0.00000 1.05118 0.00000 0.00000
|
|
55 19F-1 0.04631 0.00000 0.00000 1.05118 0.00000
|
|
56 19F+2 -1.64379 0.00000 0.00000 -0.43501 0.00000
|
|
57 19F-2 0.00000 0.00000 -0.43501 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 -3.36240 0.00000 0.00000 -0.63651
|
|
60 20F 0 0.00000 0.13934 0.00000 0.00000 0.13417
|
|
61 20F+1 0.00000 0.00000 -0.08099 0.00000 0.00000
|
|
62 20F-1 0.35497 0.00000 0.00000 -0.08099 0.00000
|
|
63 20F+2 0.12488 0.00000 0.00000 -0.01544 0.00000
|
|
64 20F-2 0.00000 0.00000 -0.01544 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 -0.12021 0.00000 0.00000 -0.03783
|
|
67 21G 0 0.00000 0.66302 0.00000 0.00000 0.08049
|
|
68 21G+1 0.00000 0.00000 0.12614 0.00000 0.00000
|
|
69 21G-1 -0.37112 0.00000 0.00000 0.12614 0.00000
|
|
70 21G+2 0.53049 0.00000 0.00000 -0.68822 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.68822 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.68498 0.00000 0.00000 0.21946
|
|
74 21G+4 -0.19679 0.00000 0.00000 0.41092 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.41092 0.00000 0.00000
|
|
76 22G 0 0.00000 0.11423 0.00000 0.00000 -0.14155
|
|
77 22G+1 0.00000 0.00000 -0.05191 0.00000 0.00000
|
|
78 22G-1 -0.29325 0.00000 0.00000 -0.05191 0.00000
|
|
79 22G+2 -0.17931 0.00000 0.00000 -0.13452 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.13452 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.51105 0.00000 0.00000 -0.16688
|
|
83 22G+4 -0.78272 0.00000 0.00000 0.01532 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.01532 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.32690 0.00000 0.00000 0.13066
|
|
86 23H+1 0.00000 0.00000 -0.22600 0.00000 0.00000
|
|
87 23H-1 0.10049 0.00000 0.00000 -0.22600 0.00000
|
|
88 23H+2 -0.00352 0.00000 0.00000 0.19919 0.00000
|
|
89 23H-2 0.00000 0.00000 0.19919 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.24076 0.00000 0.00000 -0.03776
|
|
92 23H+4 0.44495 0.00000 0.00000 -0.24088 0.00000
|
|
93 23H-4 0.00000 0.00000 0.24088 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.34710 0.00000 0.00000
|
|
95 23H-5 0.29193 0.00000 0.00000 -0.34710 0.00000
|
|
96 2 H 1S 0.01591 -0.02923 0.00000 0.00665 0.04645
|
|
97 2S -0.60656 0.47724 0.00000 -0.15481 0.36147
|
|
98 3S 4.15866 -4.26513 0.00000 1.41777 -0.93703
|
|
99 4S 0.38671 -2.34657 0.00000 -1.31719 -3.60662
|
|
100 5S -0.05487 0.17778 0.00000 -0.02197 0.40963
|
|
101 6PX 0.00000 0.00000 -0.11691 0.00000 0.00000
|
|
102 6PY -0.06569 -0.03328 0.00000 0.02365 0.12169
|
|
103 6PZ -0.00346 -0.05804 0.00000 0.09127 -0.02702
|
|
104 7PX 0.00000 0.00000 0.95761 0.00000 0.00000
|
|
105 7PY 0.57662 0.26579 0.00000 -0.17885 -1.03265
|
|
106 7PZ 0.02110 0.47843 0.00000 -0.75131 0.23744
|
|
107 8PX 0.00000 0.00000 -1.60413 0.00000 0.00000
|
|
108 8PY -2.50833 1.28511 0.00000 -0.28420 1.30095
|
|
109 8PZ 0.22754 -1.27862 0.00000 1.46444 -0.30576
|
|
110 9PX 0.00000 0.00000 -0.74869 0.00000 0.00000
|
|
111 9PY 0.12259 0.46795 0.00000 0.72728 1.41784
|
|
112 9PZ -0.65886 -0.82287 0.00000 0.57564 -0.54073
|
|
113 10D 0 0.03820 -0.06211 0.00000 0.01962 0.01579
|
|
114 10D+1 0.00000 0.00000 -0.00990 0.00000 0.00000
|
|
115 10D-1 0.06533 -0.02564 0.00000 -0.00343 0.03033
|
|
116 10D+2 0.06390 -0.07586 0.00000 0.03390 0.03930
|
|
117 10D-2 0.00000 0.00000 0.02298 0.00000 0.00000
|
|
118 11D 0 -0.24952 0.48002 0.00000 -0.20020 -0.10359
|
|
119 11D+1 0.00000 0.00000 0.10884 0.00000 0.00000
|
|
120 11D-1 -0.52525 0.14823 0.00000 0.09192 -0.24844
|
|
121 11D+2 -0.45169 0.57079 0.00000 -0.28644 -0.28440
|
|
122 11D-2 0.00000 0.00000 -0.26346 0.00000 0.00000
|
|
123 12D 0 -0.01175 -0.62635 0.00000 0.55430 0.27922
|
|
124 12D+1 0.00000 0.00000 -0.44760 0.00000 0.00000
|
|
125 12D-1 0.50244 0.47614 0.00000 -0.78888 0.44222
|
|
126 12D+2 -0.00208 -0.42304 0.00000 0.56698 0.71235
|
|
127 12D-2 0.00000 0.00000 1.21402 0.00000 0.00000
|
|
128 13F 0 -0.00185 0.00395 0.00000 -0.00375 0.00335
|
|
129 13F+1 0.00000 0.00000 -0.00160 0.00000 0.00000
|
|
130 13F-1 0.03022 -0.00422 0.00000 0.00215 0.00716
|
|
131 13F+2 -0.00652 0.01054 0.00000 -0.00604 0.00273
|
|
132 13F-2 0.00000 0.00000 -0.00223 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00000 -0.00251 0.00000 0.00000
|
|
134 13F-3 0.01984 -0.00993 0.00000 0.01211 0.00799
|
|
135 14F 0 -0.06692 0.02794 0.00000 -0.04805 0.02159
|
|
136 14F+1 0.00000 0.00000 0.06054 0.00000 0.00000
|
|
137 14F-1 -0.24881 0.15051 0.00000 -0.13776 -0.11310
|
|
138 14F+2 0.04292 -0.02746 0.00000 -0.01190 0.04044
|
|
139 14F-2 0.00000 0.00000 0.10451 0.00000 0.00000
|
|
140 14F+3 0.00000 0.00000 0.21209 0.00000 0.00000
|
|
141 14F-3 -0.03633 0.08651 0.00000 -0.14018 -0.18078
|
|
142 15G 0 0.01604 0.00297 0.00000 -0.01130 0.00630
|
|
143 15G+1 0.00000 0.00000 0.00409 0.00000 0.00000
|
|
144 15G-1 0.00192 -0.00874 0.00000 0.00265 -0.00206
|
|
145 15G+2 0.01442 0.00440 0.00000 -0.01535 0.00755
|
|
146 15G-2 0.00000 0.00000 -0.00197 0.00000 0.00000
|
|
147 15G+3 0.00000 0.00000 0.01058 0.00000 0.00000
|
|
148 15G-3 0.00133 -0.01231 0.00000 0.00968 0.00217
|
|
149 15G+4 0.00248 0.00231 0.00000 -0.00060 0.00717
|
|
150 15G-4 0.00000 0.00000 -0.01916 0.00000 0.00000
|
|
151 3 H 1S -0.00795 -0.02923 0.00576 -0.00332 0.04645
|
|
152 2S 0.30328 0.47724 -0.13407 0.07740 0.36147
|
|
153 3S -2.07933 -4.26513 1.22782 -0.70888 -0.93703
|
|
154 4S -0.19336 -2.34657 -1.14072 0.65860 -3.60662
|
|
155 5S 0.02744 0.17778 -0.01903 0.01099 0.40963
|
|
156 6PX 0.01364 -0.02882 -0.01149 -0.06086 0.10539
|
|
157 6PY -0.04206 0.01664 -0.06086 -0.08177 -0.06084
|
|
158 6PZ 0.00173 -0.05804 0.07904 -0.04563 -0.02702
|
|
159 7PX -0.12082 0.23018 0.10526 0.49210 -0.89430
|
|
160 7PY 0.36736 -0.13290 0.49210 0.67349 0.51633
|
|
161 7PZ -0.01055 0.47843 -0.65065 0.37565 0.23744
|
|
162 8PX 1.17396 1.11294 -0.61418 -0.57154 1.12666
|
|
163 8PY -0.47497 -0.64256 -0.57154 -1.27415 -0.65048
|
|
164 8PZ -0.11377 -1.27862 1.26824 -0.73222 -0.30576
|
|
165 9PX -0.48748 0.40526 0.35829 -0.63911 1.22788
|
|
166 9PY -0.72175 -0.23398 -0.63911 -0.37969 -0.70892
|
|
167 9PZ 0.32943 -0.82287 0.49852 -0.28782 -0.54073
|
|
168 10D 0 -0.01910 -0.06211 0.01699 -0.00981 0.01579
|
|
169 10D+1 -0.03786 -0.02220 -0.00505 -0.00280 0.02627
|
|
170 10D-1 -0.00025 0.01282 -0.00280 -0.00828 -0.01517
|
|
171 10D+2 0.13613 0.03793 -0.00473 0.02571 -0.01965
|
|
172 10D-2 0.04170 -0.06570 0.03117 -0.00473 0.03404
|
|
173 11D 0 0.12476 0.48002 -0.17338 0.10010 -0.10359
|
|
174 11D+1 0.29744 0.12837 0.09615 0.00733 -0.21515
|
|
175 11D-1 -0.01008 -0.07412 0.00733 0.10461 0.12422
|
|
176 11D+2 -0.97835 -0.28539 0.00995 -0.26920 0.14220
|
|
177 11D-2 -0.30407 0.49432 -0.28069 0.00995 -0.24629
|
|
178 12D 0 0.00588 -0.62635 0.48004 -0.27715 0.27922
|
|
179 12D+1 -0.17284 0.41235 -0.70356 0.14778 0.38297
|
|
180 12D-1 0.20307 -0.23807 0.14778 -0.53292 -0.22111
|
|
181 12D+2 0.78334 0.21152 0.28018 1.05226 -0.35617
|
|
182 12D-2 0.45347 -0.36636 0.72874 0.28018 0.61691
|
|
183 13F 0 0.00093 0.00395 -0.00325 0.00188 0.00335
|
|
184 13F+1 -0.01521 -0.00365 0.00121 -0.00162 0.00620
|
|
185 13F-1 0.00387 0.00211 -0.00162 -0.00066 -0.00358
|
|
186 13F+2 0.01212 -0.00527 0.00165 -0.00318 -0.00137
|
|
187 13F-2 0.01076 0.00913 -0.00509 0.00165 0.00237
|
|
188 13F+3 -0.00765 0.00000 0.00125 0.00217 0.00000
|
|
189 13F-3 -0.00992 -0.00993 0.01049 -0.00606 0.00799
|
|
190 14F 0 0.03346 0.02794 -0.04161 0.02402 0.02159
|
|
191 14F+1 0.14448 0.13035 -0.08819 0.08587 -0.09794
|
|
192 14F-1 0.00143 -0.07526 0.08587 0.01097 0.05655
|
|
193 14F+2 -0.12295 0.01373 0.05041 0.07541 -0.02022
|
|
194 14F-2 -0.09576 -0.02378 0.01720 0.05041 0.03502
|
|
195 14F+3 -0.05396 0.00000 -0.10605 -0.18368 0.00000
|
|
196 14F-3 0.01817 0.08651 -0.12140 0.07009 -0.18078
|
|
197 15G 0 -0.00802 0.00297 -0.00979 0.00565 0.00630
|
|
198 15G+1 -0.00171 -0.00757 0.00301 0.00062 -0.00178
|
|
199 15G-1 -0.00104 0.00437 0.00062 0.00373 0.00103
|
|
200 15G+2 0.01001 -0.00220 0.00579 -0.00532 -0.00377
|
|
201 15G-2 -0.00255 0.00381 -0.01200 0.00579 0.00654
|
|
202 15G+3 -0.00397 0.00000 -0.00529 -0.00916 0.00000
|
|
203 15G-3 -0.00066 -0.01231 0.00838 -0.00484 0.00217
|
|
204 15G+4 -0.00408 -0.00115 0.00856 0.01422 -0.00359
|
|
205 15G-4 0.00379 -0.00200 -0.00434 -0.00856 -0.00621
|
|
206 4 H 1S -0.00795 -0.02923 -0.00576 -0.00332 0.04645
|
|
207 2S 0.30328 0.47724 0.13407 0.07740 0.36147
|
|
208 3S -2.07933 -4.26513 -1.22782 -0.70888 -0.93703
|
|
209 4S -0.19336 -2.34657 1.14072 0.65860 -3.60662
|
|
210 5S 0.02744 0.17778 0.01903 0.01099 0.40963
|
|
211 6PX -0.01364 0.02882 -0.01149 0.06086 -0.10539
|
|
212 6PY -0.04206 0.01664 0.06086 -0.08177 -0.06084
|
|
213 6PZ 0.00173 -0.05804 -0.07904 -0.04563 -0.02702
|
|
214 7PX 0.12082 -0.23018 0.10526 -0.49210 0.89430
|
|
215 7PY 0.36736 -0.13290 -0.49210 0.67349 0.51633
|
|
216 7PZ -0.01055 0.47843 0.65065 0.37565 0.23744
|
|
217 8PX -1.17396 -1.11294 -0.61418 0.57154 -1.12666
|
|
218 8PY -0.47497 -0.64256 0.57154 -1.27415 -0.65048
|
|
219 8PZ -0.11377 -1.27862 -1.26824 -0.73222 -0.30576
|
|
220 9PX 0.48748 -0.40526 0.35829 0.63911 -1.22788
|
|
221 9PY -0.72175 -0.23398 0.63911 -0.37969 -0.70892
|
|
222 9PZ 0.32943 -0.82287 -0.49852 -0.28782 -0.54073
|
|
223 10D 0 -0.01910 -0.06211 -0.01699 -0.00981 0.01579
|
|
224 10D+1 0.03786 0.02220 -0.00505 0.00280 -0.02627
|
|
225 10D-1 -0.00025 0.01282 0.00280 -0.00828 -0.01517
|
|
226 10D+2 0.13613 0.03793 0.00473 0.02571 -0.01965
|
|
227 10D-2 -0.04170 0.06570 0.03117 0.00473 -0.03404
|
|
228 11D 0 0.12476 0.48002 0.17338 0.10010 -0.10359
|
|
229 11D+1 -0.29744 -0.12837 0.09615 -0.00733 0.21515
|
|
230 11D-1 -0.01008 -0.07412 -0.00733 0.10461 0.12422
|
|
231 11D+2 -0.97835 -0.28539 -0.00995 -0.26920 0.14220
|
|
232 11D-2 0.30407 -0.49432 -0.28069 -0.00995 0.24629
|
|
233 12D 0 0.00588 -0.62635 -0.48004 -0.27715 0.27922
|
|
234 12D+1 0.17284 -0.41235 -0.70356 -0.14778 -0.38297
|
|
235 12D-1 0.20307 -0.23807 -0.14778 -0.53292 -0.22111
|
|
236 12D+2 0.78334 0.21152 -0.28018 1.05226 -0.35617
|
|
237 12D-2 -0.45347 0.36636 0.72874 -0.28018 -0.61691
|
|
238 13F 0 0.00093 0.00395 0.00325 0.00188 0.00335
|
|
239 13F+1 0.01521 0.00365 0.00121 0.00162 -0.00620
|
|
240 13F-1 0.00387 0.00211 0.00162 -0.00066 -0.00358
|
|
241 13F+2 0.01212 -0.00527 -0.00165 -0.00318 -0.00137
|
|
242 13F-2 -0.01076 -0.00913 -0.00509 -0.00165 -0.00237
|
|
243 13F+3 0.00765 0.00000 0.00125 -0.00217 0.00000
|
|
244 13F-3 -0.00992 -0.00993 -0.01049 -0.00606 0.00799
|
|
245 14F 0 0.03346 0.02794 0.04161 0.02402 0.02159
|
|
246 14F+1 -0.14448 -0.13035 -0.08819 -0.08587 0.09794
|
|
247 14F-1 0.00143 -0.07526 -0.08587 0.01097 0.05655
|
|
248 14F+2 -0.12295 0.01373 -0.05041 0.07541 -0.02022
|
|
249 14F-2 0.09576 0.02378 0.01720 -0.05041 -0.03502
|
|
250 14F+3 0.05396 0.00000 -0.10605 0.18368 0.00000
|
|
251 14F-3 0.01817 0.08651 0.12140 0.07009 -0.18078
|
|
252 15G 0 -0.00802 0.00297 0.00979 0.00565 0.00630
|
|
253 15G+1 0.00171 0.00757 0.00301 -0.00062 0.00178
|
|
254 15G-1 -0.00104 0.00437 -0.00062 0.00373 0.00103
|
|
255 15G+2 0.01001 -0.00220 -0.00579 -0.00532 -0.00377
|
|
256 15G-2 0.00255 -0.00381 -0.01200 -0.00579 -0.00654
|
|
257 15G+3 0.00397 0.00000 -0.00529 0.00916 0.00000
|
|
258 15G-3 -0.00066 -0.01231 -0.00838 -0.00484 0.00217
|
|
259 15G+4 -0.00408 -0.00115 -0.00856 0.01422 -0.00359
|
|
260 15G-4 -0.00379 0.00200 -0.00434 0.00856 0.00621
|
|
171 172 173 174 175
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 6.84296 6.84296 6.98381 7.06602 7.06602
|
|
1 1 Si 1S 0.00000 0.00000 0.00587 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01023 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.08631 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.17956 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -1.20783 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 4.86700 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -0.29827 0.00000 0.00000
|
|
8 8PX 0.04560 0.00000 0.00000 -0.00935 0.00000
|
|
9 8PY 0.00000 0.04560 0.00000 0.00000 -0.00935
|
|
10 8PZ 0.00000 0.00000 0.06846 0.00000 0.00000
|
|
11 9PX -0.12553 0.00000 0.00000 0.01456 0.00000
|
|
12 9PY 0.00000 -0.12553 0.00000 0.00000 0.01456
|
|
13 9PZ 0.00000 0.00000 -0.25381 0.00000 0.00000
|
|
14 10PX -0.26986 0.00000 0.00000 0.09804 0.00000
|
|
15 10PY 0.00000 -0.26986 0.00000 0.00000 0.09804
|
|
16 10PZ 0.00000 0.00000 -1.67641 0.00000 0.00000
|
|
17 11PX -2.49965 0.00000 0.00000 -0.04632 0.00000
|
|
18 11PY 0.00000 -2.49965 0.00000 0.00000 -0.04632
|
|
19 11PZ 0.00000 0.00000 3.43669 0.00000 0.00000
|
|
20 12PX -3.80210 0.00000 0.00000 0.35500 0.00000
|
|
21 12PY 0.00000 -3.80210 0.00000 0.00000 0.35500
|
|
22 12PZ 0.00000 0.00000 0.18982 0.00000 0.00000
|
|
23 13PX 0.05765 0.00000 0.00000 -0.00817 0.00000
|
|
24 13PY 0.00000 0.05765 0.00000 0.00000 -0.00817
|
|
25 13PZ 0.00000 0.00000 -0.02713 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.39369 0.00000 0.00000
|
|
27 14D+1 0.65150 0.00000 0.00000 0.22711 0.00000
|
|
28 14D-1 0.00000 0.65150 0.00000 0.00000 0.22711
|
|
29 14D+2 0.00000 0.90738 0.00000 0.00000 -0.13502
|
|
30 14D-2 0.90738 0.00000 0.00000 -0.13502 0.00000
|
|
31 15D 0 0.00000 0.00000 -3.35881 0.00000 0.00000
|
|
32 15D+1 -0.10793 0.00000 0.00000 3.59924 0.00000
|
|
33 15D-1 0.00000 -0.10793 0.00000 0.00000 3.59924
|
|
34 15D+2 0.00000 -1.40677 0.00000 0.00000 -1.40321
|
|
35 15D-2 -1.40677 0.00000 0.00000 -1.40321 0.00000
|
|
36 16D 0 0.00000 0.00000 0.24298 0.00000 0.00000
|
|
37 16D+1 0.44734 0.00000 0.00000 -0.06159 0.00000
|
|
38 16D-1 0.00000 0.44734 0.00000 0.00000 -0.06159
|
|
39 16D+2 0.00000 0.19059 0.00000 0.00000 -0.32707
|
|
40 16D-2 0.19059 0.00000 0.00000 -0.32707 0.00000
|
|
41 17D 0 0.00000 0.00000 0.16950 0.00000 0.00000
|
|
42 17D+1 -0.02641 0.00000 0.00000 -0.36109 0.00000
|
|
43 17D-1 0.00000 -0.02641 0.00000 0.00000 -0.36109
|
|
44 17D+2 0.00000 0.49552 0.00000 0.00000 0.40535
|
|
45 17D-2 0.49552 0.00000 0.00000 0.40535 0.00000
|
|
46 18F 0 0.00000 0.00000 0.11343 0.00000 0.00000
|
|
47 18F+1 0.20183 0.00000 0.00000 -0.08849 0.00000
|
|
48 18F-1 0.00000 0.20183 0.00000 0.00000 -0.08849
|
|
49 18F+2 0.00000 -0.25346 0.00000 0.00000 -0.09750
|
|
50 18F-2 -0.25346 0.00000 0.00000 -0.09750 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.18407 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 -1.06340 0.00000 0.00000
|
|
54 19F+1 0.37891 0.00000 0.00000 -2.18240 0.00000
|
|
55 19F-1 0.00000 0.37891 0.00000 0.00000 -2.18240
|
|
56 19F+2 0.00000 1.48820 0.00000 0.00000 -1.75936
|
|
57 19F-2 1.48820 0.00000 0.00000 -1.75936 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -1.50329 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.36899 0.00000 0.00000
|
|
61 20F+1 0.08933 0.00000 0.00000 -0.30586 0.00000
|
|
62 20F-1 0.00000 0.08933 0.00000 0.00000 -0.30586
|
|
63 20F+2 0.00000 -0.04531 0.00000 0.00000 -0.10102
|
|
64 20F-2 -0.04531 0.00000 0.00000 -0.10102 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.06638 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.89348 0.00000 0.00000
|
|
68 21G+1 0.12961 0.00000 0.00000 -0.28054 0.00000
|
|
69 21G-1 0.00000 0.12961 0.00000 0.00000 -0.28054
|
|
70 21G+2 0.00000 -0.07678 0.00000 0.00000 1.06644
|
|
71 21G-2 -0.07678 0.00000 0.00000 1.06644 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 -0.51831 0.00000 0.00000
|
|
74 21G+4 0.00000 -0.40536 0.00000 0.00000 0.17986
|
|
75 21G-4 0.40536 0.00000 0.00000 -0.17986 0.00000
|
|
76 22G 0 0.00000 0.00000 1.12051 0.00000 0.00000
|
|
77 22G+1 0.20562 0.00000 0.00000 -0.31040 0.00000
|
|
78 22G-1 0.00000 0.20562 0.00000 0.00000 -0.31040
|
|
79 22G+2 0.00000 0.11807 0.00000 0.00000 0.87925
|
|
80 22G-2 0.11807 0.00000 0.00000 0.87925 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 -0.87061 0.00000 0.00000
|
|
83 22G+4 0.00000 -0.13803 0.00000 0.00000 -0.02620
|
|
84 22G-4 0.13803 0.00000 0.00000 0.02620 0.00000
|
|
85 23H 0 0.00000 0.00000 -0.11160 0.00000 0.00000
|
|
86 23H+1 -0.17043 0.00000 0.00000 0.71529 0.00000
|
|
87 23H-1 0.00000 -0.17043 0.00000 0.00000 0.71529
|
|
88 23H+2 0.00000 -0.37046 0.00000 0.00000 -0.08027
|
|
89 23H-2 -0.37046 0.00000 0.00000 -0.08027 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 1.04135 0.00000 0.00000
|
|
92 23H+4 0.00000 -0.11973 0.00000 0.00000 0.38188
|
|
93 23H-4 0.11973 0.00000 0.00000 -0.38188 0.00000
|
|
94 23H+5 -0.63186 0.00000 0.00000 -0.49798 0.00000
|
|
95 23H-5 0.00000 0.63186 0.00000 0.00000 0.49798
|
|
96 2 H 1S 0.00000 -0.07669 0.02082 0.00000 -0.00616
|
|
97 2S 0.00000 -0.32011 0.04757 0.00000 -0.11693
|
|
98 3S 0.00000 -1.47523 -0.25261 0.00000 0.54335
|
|
99 4S 0.00000 6.03198 -1.62780 0.00000 -0.28340
|
|
100 5S 0.00000 -0.47217 0.17107 0.00000 -0.00692
|
|
101 6PX 0.10852 0.00000 0.00000 0.01771 0.00000
|
|
102 6PY 0.00000 -0.13055 -0.02054 0.00000 -0.07850
|
|
103 6PZ 0.00000 0.09193 -0.14301 0.00000 -0.19669
|
|
104 7PX -0.92353 0.00000 0.00000 -0.14203 0.00000
|
|
105 7PY 0.00000 1.12074 0.16667 0.00000 0.69036
|
|
106 7PZ 0.00000 -0.78871 1.20652 0.00000 1.70566
|
|
107 8PX 1.65563 0.00000 0.00000 0.50448 0.00000
|
|
108 8PY 0.00000 -0.35428 -0.55247 0.00000 -1.42264
|
|
109 8PZ 0.00000 0.84331 -2.39027 0.00000 -3.27674
|
|
110 9PX 0.58285 0.00000 0.00000 0.10773 0.00000
|
|
111 9PY 0.00000 -2.30407 0.43690 0.00000 -0.25127
|
|
112 9PZ 0.00000 1.01615 -0.92429 0.00000 -1.33375
|
|
113 10D 0 0.00000 -0.03130 0.02912 0.00000 0.01755
|
|
114 10D+1 -0.00949 0.00000 0.00000 -0.00490 0.00000
|
|
115 10D-1 0.00000 -0.05758 -0.02857 0.00000 -0.01465
|
|
116 10D+2 0.00000 -0.08138 0.03826 0.00000 0.00579
|
|
117 10D-2 -0.00042 0.00000 0.00000 0.03030 0.00000
|
|
118 11D 0 0.00000 0.23481 -0.21740 0.00000 -0.15821
|
|
119 11D+1 0.07662 0.00000 0.00000 0.04494 0.00000
|
|
120 11D-1 0.00000 0.45777 0.24005 0.00000 0.12479
|
|
121 11D+2 0.00000 0.62953 -0.28479 0.00000 -0.05823
|
|
122 11D-2 0.00723 0.00000 0.00000 -0.24410 0.00000
|
|
123 12D 0 0.00000 -0.27245 -0.71088 0.00000 -1.17865
|
|
124 12D+1 0.38147 0.00000 0.00000 0.25468 0.00000
|
|
125 12D-1 0.00000 -1.10017 1.32371 0.00000 2.01006
|
|
126 12D+2 0.00000 -1.01080 -0.28995 0.00000 -0.67619
|
|
127 12D-2 -1.09134 0.00000 0.00000 -0.24207 0.00000
|
|
128 13F 0 0.00000 0.01075 -0.02055 0.00000 -0.02429
|
|
129 13F+1 -0.00226 0.00000 0.00000 -0.00071 0.00000
|
|
130 13F-1 0.00000 -0.00065 -0.04290 0.00000 -0.05519
|
|
131 13F+2 0.00000 0.00800 -0.03677 0.00000 -0.04178
|
|
132 13F-2 0.02354 0.00000 0.00000 0.01689 0.00000
|
|
133 13F+3 0.02332 0.00000 0.00000 0.01570 0.00000
|
|
134 13F-3 0.00000 -0.00926 -0.02488 0.00000 -0.01163
|
|
135 14F 0 0.00000 -0.17917 0.25812 0.00000 0.32303
|
|
136 14F+1 0.00020 0.00000 0.00000 -0.03280 0.00000
|
|
137 14F-1 0.00000 0.03287 0.60061 0.00000 0.77622
|
|
138 14F+2 0.00000 -0.22251 0.46859 0.00000 0.63222
|
|
139 14F-2 -0.30970 0.00000 0.00000 -0.21674 0.00000
|
|
140 14F+3 -0.42077 0.00000 0.00000 -0.21133 0.00000
|
|
141 14F-3 0.00000 0.16688 0.27413 0.00000 0.24517
|
|
142 15G 0 0.00000 0.00089 -0.00471 0.00000 -0.01246
|
|
143 15G+1 -0.00133 0.00000 0.00000 0.00076 0.00000
|
|
144 15G-1 0.00000 -0.00910 0.00525 0.00000 0.00358
|
|
145 15G+2 0.00000 -0.00468 -0.00895 0.00000 -0.01722
|
|
146 15G-2 0.00260 0.00000 0.00000 -0.00041 0.00000
|
|
147 15G+3 0.00969 0.00000 0.00000 0.01364 0.00000
|
|
148 15G-3 0.00000 -0.00316 0.01135 0.00000 0.01135
|
|
149 15G+4 0.00000 -0.01048 -0.00772 0.00000 -0.00420
|
|
150 15G-4 -0.00629 0.00000 0.00000 -0.00190 0.00000
|
|
151 3 H 1S -0.06641 0.03834 0.02082 -0.00533 0.00308
|
|
152 2S -0.27723 0.16006 0.04757 -0.10126 0.05847
|
|
153 3S -1.27759 0.73762 -0.25261 0.47056 -0.27168
|
|
154 4S 5.22385 -3.01599 -1.62780 -0.24544 0.14170
|
|
155 5S -0.40891 0.23608 0.17107 -0.00600 0.00346
|
|
156 6PX -0.07079 0.10352 -0.01779 -0.05445 0.04166
|
|
157 6PY 0.10352 0.04875 0.01027 0.04166 -0.00634
|
|
158 6PZ 0.07962 -0.04597 -0.14301 -0.17034 0.09835
|
|
159 7PX 0.60967 -0.88519 0.14434 0.48226 -0.36044
|
|
160 7PY -0.88519 -0.41246 -0.08334 -0.36044 0.06606
|
|
161 7PZ -0.68304 0.39435 1.20652 1.47715 -0.85283
|
|
162 8PX 0.14819 0.87032 -0.47846 -0.94086 0.83447
|
|
163 8PY 0.87032 1.15315 0.27624 0.83447 0.02270
|
|
164 8PZ 0.73033 -0.42166 -2.39027 -2.83774 1.63837
|
|
165 9PX -1.58234 1.25007 0.37837 -0.16152 0.15545
|
|
166 9PY 1.25007 -0.13888 -0.21845 0.15545 0.01798
|
|
167 9PZ 0.88001 -0.50808 -0.92429 -1.15506 0.66687
|
|
168 10D 0 -0.02711 0.01565 0.02912 0.01520 -0.00877
|
|
169 10D+1 -0.04555 0.02082 -0.02474 -0.01221 0.00422
|
|
170 10D-1 0.02082 -0.02151 0.01429 0.00422 -0.00734
|
|
171 10D+2 0.03506 -0.02066 -0.01913 0.01061 0.02418
|
|
172 10D-2 -0.06114 0.03506 0.03313 0.01192 0.01061
|
|
173 11D 0 0.20335 -0.11741 -0.21740 -0.13702 0.07911
|
|
174 11D+1 0.36248 -0.16504 0.20789 0.10483 -0.03458
|
|
175 11D-1 -0.16504 0.17191 -0.12002 -0.03458 0.06490
|
|
176 11D+2 -0.26946 0.16281 0.14239 -0.08048 -0.19763
|
|
177 11D-2 0.47395 -0.26946 -0.24663 -0.10470 -0.08048
|
|
178 12D 0 -0.23595 0.13622 -0.71088 -1.02074 0.58933
|
|
179 12D+1 -0.72976 0.64157 1.14636 1.57121 -0.76010
|
|
180 12D-1 0.64157 0.01106 -0.66185 -0.76010 0.69352
|
|
181 12D+2 -0.03487 -1.07121 0.14497 0.18798 -0.35060
|
|
182 12D-2 -1.03094 -0.03487 -0.25110 -0.56766 0.18798
|
|
183 13F 0 0.00931 -0.00537 -0.02055 -0.02104 0.01215
|
|
184 13F+1 -0.00105 -0.00070 -0.03715 -0.04157 0.02359
|
|
185 13F-1 -0.00070 -0.00186 0.02145 0.02359 -0.01433
|
|
186 13F+2 0.00673 0.01966 0.01838 0.02541 0.00222
|
|
187 13F-2 0.01189 0.00673 -0.03184 -0.02712 0.02541
|
|
188 13F+3 -0.01166 -0.02019 0.00000 -0.00785 -0.01360
|
|
189 13F-3 -0.00802 0.00463 -0.02488 -0.01007 0.00582
|
|
190 14F 0 -0.15516 0.08958 0.25812 0.27976 -0.16152
|
|
191 14F+1 0.02470 -0.01414 0.52014 0.57396 -0.35031
|
|
192 14F-1 -0.01414 0.00837 -0.30030 -0.35031 0.16946
|
|
193 14F+2 -0.03776 -0.28790 -0.23429 -0.36761 -0.00450
|
|
194 14F-2 -0.24431 -0.03776 0.40581 0.41998 -0.36761
|
|
195 14F+3 0.21038 0.36439 0.00000 0.10566 0.18302
|
|
196 14F-3 0.14452 -0.08344 0.27413 0.21233 -0.12259
|
|
197 15G 0 0.00077 -0.00044 -0.00471 -0.01079 0.00623
|
|
198 15G+1 -0.00716 0.00337 0.00455 0.00288 -0.00122
|
|
199 15G-1 0.00337 -0.00327 -0.00263 -0.00122 0.00147
|
|
200 15G+2 0.00316 0.00078 0.00448 0.00728 -0.00461
|
|
201 15G-2 -0.00286 0.00316 -0.00775 -0.01302 0.00728
|
|
202 15G+3 -0.00484 -0.00839 0.00000 -0.00682 -0.01181
|
|
203 15G-3 -0.00274 0.00158 0.01135 0.00983 -0.00567
|
|
204 15G+4 0.00726 0.00210 0.00386 0.00264 0.00038
|
|
205 15G-4 0.00629 -0.00726 0.00669 0.00267 -0.00264
|
|
206 4 H 1S 0.06641 0.03834 0.02082 0.00533 0.00308
|
|
207 2S 0.27723 0.16006 0.04757 0.10126 0.05847
|
|
208 3S 1.27759 0.73762 -0.25261 -0.47056 -0.27168
|
|
209 4S -5.22385 -3.01599 -1.62780 0.24544 0.14170
|
|
210 5S 0.40891 0.23608 0.17107 0.00600 0.00346
|
|
211 6PX -0.07079 -0.10352 0.01779 -0.05445 -0.04166
|
|
212 6PY -0.10352 0.04875 0.01027 -0.04166 -0.00634
|
|
213 6PZ -0.07962 -0.04597 -0.14301 0.17034 0.09835
|
|
214 7PX 0.60967 0.88519 -0.14434 0.48226 0.36044
|
|
215 7PY 0.88519 -0.41246 -0.08334 0.36044 0.06606
|
|
216 7PZ 0.68304 0.39435 1.20652 -1.47715 -0.85283
|
|
217 8PX 0.14819 -0.87032 0.47846 -0.94086 -0.83447
|
|
218 8PY -0.87032 1.15315 0.27624 -0.83447 0.02270
|
|
219 8PZ -0.73033 -0.42166 -2.39027 2.83774 1.63837
|
|
220 9PX -1.58234 -1.25007 -0.37837 -0.16152 -0.15545
|
|
221 9PY -1.25007 -0.13888 -0.21845 -0.15545 0.01798
|
|
222 9PZ -0.88001 -0.50808 -0.92429 1.15506 0.66687
|
|
223 10D 0 0.02711 0.01565 0.02912 -0.01520 -0.00877
|
|
224 10D+1 -0.04555 -0.02082 0.02474 -0.01221 -0.00422
|
|
225 10D-1 -0.02082 -0.02151 0.01429 -0.00422 -0.00734
|
|
226 10D+2 -0.03506 -0.02066 -0.01913 -0.01061 0.02418
|
|
227 10D-2 -0.06114 -0.03506 -0.03313 0.01192 -0.01061
|
|
228 11D 0 -0.20335 -0.11741 -0.21740 0.13702 0.07911
|
|
229 11D+1 0.36248 0.16504 -0.20789 0.10483 0.03458
|
|
230 11D-1 0.16504 0.17191 -0.12002 0.03458 0.06490
|
|
231 11D+2 0.26946 0.16281 0.14239 0.08048 -0.19763
|
|
232 11D-2 0.47395 0.26946 0.24663 -0.10470 0.08048
|
|
233 12D 0 0.23595 0.13622 -0.71088 1.02074 0.58933
|
|
234 12D+1 -0.72976 -0.64157 -1.14636 1.57121 0.76010
|
|
235 12D-1 -0.64157 0.01106 -0.66185 0.76010 0.69352
|
|
236 12D+2 0.03487 -1.07121 0.14497 -0.18798 -0.35060
|
|
237 12D-2 -1.03094 0.03487 0.25110 -0.56766 -0.18798
|
|
238 13F 0 -0.00931 -0.00537 -0.02055 0.02104 0.01215
|
|
239 13F+1 -0.00105 0.00070 0.03715 -0.04157 -0.02359
|
|
240 13F-1 0.00070 -0.00186 0.02145 -0.02359 -0.01433
|
|
241 13F+2 -0.00673 0.01966 0.01838 -0.02541 0.00222
|
|
242 13F-2 0.01189 -0.00673 0.03184 -0.02712 -0.02541
|
|
243 13F+3 -0.01166 0.02019 0.00000 -0.00785 0.01360
|
|
244 13F-3 0.00802 0.00463 -0.02488 0.01007 0.00582
|
|
245 14F 0 0.15516 0.08958 0.25812 -0.27976 -0.16152
|
|
246 14F+1 0.02470 0.01414 -0.52014 0.57396 0.35031
|
|
247 14F-1 0.01414 0.00837 -0.30030 0.35031 0.16946
|
|
248 14F+2 0.03776 -0.28790 -0.23429 0.36761 -0.00450
|
|
249 14F-2 -0.24431 0.03776 -0.40581 0.41998 0.36761
|
|
250 14F+3 0.21038 -0.36439 0.00000 0.10566 -0.18302
|
|
251 14F-3 -0.14452 -0.08344 0.27413 -0.21233 -0.12259
|
|
252 15G 0 -0.00077 -0.00044 -0.00471 0.01079 0.00623
|
|
253 15G+1 -0.00716 -0.00337 -0.00455 0.00288 0.00122
|
|
254 15G-1 -0.00337 -0.00327 -0.00263 0.00122 0.00147
|
|
255 15G+2 -0.00316 0.00078 0.00448 -0.00728 -0.00461
|
|
256 15G-2 -0.00286 -0.00316 0.00775 -0.01302 -0.00728
|
|
257 15G+3 -0.00484 0.00839 0.00000 -0.00682 0.01181
|
|
258 15G-3 0.00274 0.00158 0.01135 -0.00983 -0.00567
|
|
259 15G+4 -0.00726 0.00210 0.00386 -0.00264 0.00038
|
|
260 15G-4 0.00629 0.00726 -0.00669 0.00267 0.00264
|
|
176 177 178 179 180
|
|
(E)--V (E)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 7.24038 7.24038 7.30190 8.46859 8.67716
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 -0.12686 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.03411 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -2.76197 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -10.14253 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 12.71500 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 10.23561 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 -0.39585 0.00000
|
|
8 8PX 0.00000 0.03871 0.00000 0.00000 -0.06703
|
|
9 8PY 0.03871 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.07618 0.00000
|
|
11 9PX 0.00000 -0.20263 0.00000 0.00000 -0.47165
|
|
12 9PY -0.20263 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.25738 0.00000
|
|
14 10PX 0.00000 -1.15680 0.00000 0.00000 -3.53281
|
|
15 10PY -1.15680 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 1.59702 0.00000
|
|
17 11PX 0.00000 1.69771 0.00000 0.00000 12.90948
|
|
18 11PY 1.69771 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 -5.86388 0.00000
|
|
20 12PX 0.00000 0.54290 0.00000 0.00000 5.94896
|
|
21 12PY 0.54290 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 -1.83077 0.00000
|
|
23 13PX 0.00000 0.17648 0.00000 0.00000 -0.10485
|
|
24 13PY 0.17648 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.10856 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.32944 0.00000
|
|
27 14D+1 0.00000 -0.14782 0.00000 0.00000 -0.89584
|
|
28 14D-1 -0.14782 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.03323 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.03323 0.00000 0.00000 -1.27012
|
|
31 15D 0 0.00000 0.00000 0.00000 -2.81876 0.00000
|
|
32 15D+1 0.00000 -0.26039 0.00000 0.00000 -4.20876
|
|
33 15D-1 -0.26039 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 4.35700 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 4.35700 0.00000 0.00000 -5.33043
|
|
36 16D 0 0.00000 0.00000 0.00000 -1.60872 0.00000
|
|
37 16D+1 0.00000 -0.33525 0.00000 0.00000 -1.22943
|
|
38 16D-1 -0.33525 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 -0.39826 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.39826 0.00000 0.00000 -2.01501
|
|
41 17D 0 0.00000 0.00000 0.00000 0.90874 0.00000
|
|
42 17D+1 0.00000 0.37192 0.00000 0.00000 0.80258
|
|
43 17D-1 0.37192 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 -0.06803 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 -0.06803 0.00000 0.00000 1.19261
|
|
46 18F 0 0.00000 0.00000 0.00000 0.12581 0.00000
|
|
47 18F+1 0.00000 -0.06095 0.00000 0.00000 -0.17287
|
|
48 18F-1 -0.06095 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.12520 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.12520 0.00000 0.00000 0.30899
|
|
51 18F+3 0.00000 0.00000 0.74637 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 -0.16454 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 1.56136 0.00000
|
|
54 19F+1 0.00000 -0.56529 0.00000 0.00000 -0.92176
|
|
55 19F-1 -0.56529 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 -1.90513 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 -1.90513 0.00000 0.00000 1.34198
|
|
58 19F+3 0.00000 0.00000 4.71333 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -2.23068 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 1.23618 0.00000
|
|
61 20F+1 0.00000 -0.10041 0.00000 0.00000 -0.68153
|
|
62 20F-1 -0.10041 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 -0.12708 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 -0.12708 0.00000 0.00000 1.08447
|
|
65 20F+3 0.00000 0.00000 0.17753 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 -2.08458 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.14167 0.00000
|
|
68 21G+1 0.00000 0.12982 0.00000 0.00000 0.46370
|
|
69 21G-1 0.12982 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 -0.04781 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 -0.04781 0.00000 0.00000 0.04247
|
|
72 21G+3 0.00000 0.00000 -1.98814 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.61539 0.00000
|
|
74 21G+4 1.31874 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 -1.31874 0.00000 0.00000 -0.73706
|
|
76 22G 0 0.00000 0.00000 0.00000 -0.03047 0.00000
|
|
77 22G+1 0.00000 0.32277 0.00000 0.00000 0.86019
|
|
78 22G-1 0.32277 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 -0.06760 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 -0.06760 0.00000 0.00000 0.23244
|
|
81 22G+3 0.00000 0.00000 -0.75293 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 1.24394 0.00000
|
|
83 22G+4 1.23579 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 -1.23579 0.00000 0.00000 -1.13434
|
|
85 23H 0 0.00000 0.00000 0.00000 -0.20913 0.00000
|
|
86 23H+1 0.00000 0.03329 0.00000 0.00000 -0.05055
|
|
87 23H-1 0.03329 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.27055 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.27055 0.00000 0.00000 -0.21706
|
|
90 23H+3 0.00000 0.00000 0.26616 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.16467 0.00000
|
|
92 23H+4 -0.94722 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.94722 0.00000 0.00000 0.52449
|
|
94 23H+5 0.00000 0.62592 0.00000 0.00000 -0.12113
|
|
95 23H-5 -0.62592 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S -0.07482 0.00000 0.00000 0.06358 0.00000
|
|
97 2S -0.31362 0.00000 0.00000 1.47276 0.00000
|
|
98 3S 0.38523 0.00000 0.00000 -5.72354 0.00000
|
|
99 4S 1.07179 0.00000 0.00000 -3.38584 0.00000
|
|
100 5S -0.39727 0.00000 0.00000 0.21973 0.00000
|
|
101 6PX 0.00000 -0.17420 0.16655 0.00000 -0.01606
|
|
102 6PY -0.10423 0.00000 0.00000 0.14034 0.00000
|
|
103 6PZ -0.00764 0.00000 0.00000 -0.03575 0.00000
|
|
104 7PX 0.00000 1.53219 -1.52465 0.00000 0.14672
|
|
105 7PY 0.95550 0.00000 0.00000 -1.28655 0.00000
|
|
106 7PZ 0.06389 0.00000 0.00000 0.32164 0.00000
|
|
107 8PX 0.00000 -3.44493 2.94588 0.00000 -0.55668
|
|
108 8PY -1.06441 0.00000 0.00000 4.32636 0.00000
|
|
109 8PZ -0.23271 0.00000 0.00000 -1.06888 0.00000
|
|
110 9PX 0.00000 -1.16613 1.52144 0.00000 -0.28361
|
|
111 9PY -0.56901 0.00000 0.00000 2.01359 0.00000
|
|
112 9PZ 0.06978 0.00000 0.00000 -0.43296 0.00000
|
|
113 10D 0 -0.02677 0.00000 0.00000 -0.02921 0.00000
|
|
114 10D+1 0.00000 0.01439 0.00771 0.00000 0.00359
|
|
115 10D-1 -0.02159 0.00000 0.00000 -0.02243 0.00000
|
|
116 10D+2 -0.04559 0.00000 0.00000 -0.05117 0.00000
|
|
117 10D-2 0.00000 -0.05891 -0.00821 0.00000 -0.02110
|
|
118 11D 0 0.15675 0.00000 0.00000 0.33359 0.00000
|
|
119 11D+1 0.00000 -0.10841 -0.10151 0.00000 -0.02634
|
|
120 11D-1 0.14126 0.00000 0.00000 0.33937 0.00000
|
|
121 11D+2 0.30211 0.00000 0.00000 0.64889 0.00000
|
|
122 11D-2 0.00000 0.50080 0.01718 0.00000 0.19780
|
|
123 12D 0 -0.45139 0.00000 0.00000 0.66922 0.00000
|
|
124 12D+1 0.00000 -0.72912 0.43865 0.00000 -0.16739
|
|
125 12D-1 -0.02356 0.00000 0.00000 0.61151 0.00000
|
|
126 12D+2 -0.30555 0.00000 0.00000 1.33325 0.00000
|
|
127 12D-2 0.00000 2.08183 -2.00201 0.00000 0.32271
|
|
128 13F 0 -0.00670 0.00000 0.00000 -0.02795 0.00000
|
|
129 13F+1 0.00000 -0.01113 0.01413 0.00000 -0.00450
|
|
130 13F-1 -0.01085 0.00000 0.00000 0.03047 0.00000
|
|
131 13F+2 -0.00162 0.00000 0.00000 -0.03840 0.00000
|
|
132 13F-2 0.00000 -0.03812 0.00397 0.00000 -0.00743
|
|
133 13F+3 0.00000 -0.06875 0.04461 0.00000 -0.01925
|
|
134 13F-3 0.01709 0.00000 0.00000 0.05714 0.00000
|
|
135 14F 0 -0.00808 0.00000 0.00000 0.26392 0.00000
|
|
136 14F+1 0.00000 0.13417 -0.18352 0.00000 0.02093
|
|
137 14F-1 0.11050 0.00000 0.00000 -0.29655 0.00000
|
|
138 14F+2 0.05618 0.00000 0.00000 0.32688 0.00000
|
|
139 14F-2 0.00000 0.48234 -0.14940 0.00000 0.10979
|
|
140 14F+3 0.00000 0.96111 -0.64087 0.00000 0.19344
|
|
141 14F-3 -0.11971 0.00000 0.00000 -0.56390 0.00000
|
|
142 15G 0 -0.01108 0.00000 0.00000 -0.00757 0.00000
|
|
143 15G+1 0.00000 -0.00434 0.00537 0.00000 0.00114
|
|
144 15G-1 -0.00751 0.00000 0.00000 0.02198 0.00000
|
|
145 15G+2 -0.00076 0.00000 0.00000 0.00073 0.00000
|
|
146 15G-2 0.00000 -0.00032 -0.00779 0.00000 -0.00508
|
|
147 15G+3 0.00000 -0.01402 -0.00397 0.00000 0.00121
|
|
148 15G-3 -0.00478 0.00000 0.00000 0.01586 0.00000
|
|
149 15G+4 0.00893 0.00000 0.00000 0.02769 0.00000
|
|
150 15G-4 0.00000 0.01642 -0.01816 0.00000 -0.00530
|
|
151 3 H 1S 0.03741 -0.06480 0.00000 0.06358 0.08223
|
|
152 2S 0.15681 -0.27160 0.00000 1.47276 1.70947
|
|
153 3S -0.19262 0.33362 0.00000 -5.72354 -7.31991
|
|
154 4S -0.53589 0.92820 0.00000 -3.38584 -6.32289
|
|
155 5S 0.19864 -0.34405 0.00000 0.21973 0.16134
|
|
156 6PX -0.03029 -0.12172 -0.08327 0.12154 0.13028
|
|
157 6PY -0.15671 -0.03029 -0.14423 -0.07017 -0.08449
|
|
158 6PZ 0.00382 -0.00662 0.00000 -0.03575 -0.05017
|
|
159 7PX 0.24971 1.09967 0.76233 -1.11419 -1.21450
|
|
160 7PY 1.38802 0.24971 1.32039 0.64328 0.78590
|
|
161 7PZ -0.03195 0.05533 0.00000 0.32164 0.46264
|
|
162 8PX -1.03079 -1.65954 -1.47294 3.74674 4.45428
|
|
163 8PY -2.84980 -1.03079 -2.55121 -2.16318 -2.89308
|
|
164 8PZ 0.11635 -0.20153 0.00000 -1.06888 -1.67681
|
|
165 9PX -0.25856 -0.71829 -0.76072 1.74382 2.63746
|
|
166 9PY -1.01685 -0.25856 -1.31760 -1.00680 -1.68648
|
|
167 9PZ -0.03489 0.06043 0.00000 -0.43296 -0.96913
|
|
168 10D 0 0.01339 -0.02319 0.00000 -0.02921 -0.02286
|
|
169 10D+1 0.01558 -0.01259 -0.00386 -0.01942 -0.02831
|
|
170 10D-1 0.00540 0.01558 -0.00668 0.01121 0.01842
|
|
171 10D+2 -0.05558 -0.00577 0.00711 0.02558 0.01570
|
|
172 10D-2 -0.00577 -0.04892 0.00410 -0.04431 -0.04829
|
|
173 11D 0 -0.07837 0.13575 0.00000 0.33359 0.32045
|
|
174 11D+1 -0.10811 0.07884 0.05076 0.29390 0.39855
|
|
175 11D-1 -0.04599 -0.10811 0.08791 -0.16968 -0.24531
|
|
176 11D+2 0.45113 0.08603 -0.01487 -0.32444 -0.26894
|
|
177 11D-2 0.08603 0.35178 -0.00859 0.56195 0.66361
|
|
178 12D 0 0.22569 -0.39091 0.00000 0.66922 0.74160
|
|
179 12D+1 -0.30551 -0.19995 -0.21932 0.52958 0.83374
|
|
180 12D-1 -0.55273 -0.30551 -0.37988 -0.30575 -0.57800
|
|
181 12D+2 1.48498 1.03377 1.73379 -0.66663 -0.69013
|
|
182 12D-2 1.03377 0.29129 1.00101 1.15463 1.51804
|
|
183 13F 0 0.00335 -0.00580 0.00000 -0.02795 -0.04275
|
|
184 13F+1 -0.00012 -0.01092 -0.00707 0.02639 0.02660
|
|
185 13F-1 -0.01106 -0.00012 -0.01224 -0.01524 -0.01796
|
|
186 13F+2 -0.02899 -0.01580 -0.00344 0.01920 0.02553
|
|
187 13F-2 -0.01580 -0.01074 -0.00199 -0.03326 -0.05165
|
|
188 13F+3 0.05954 0.03437 0.04461 0.00000 0.00963
|
|
189 13F-3 -0.00855 0.01480 0.00000 0.05714 0.07327
|
|
190 14F 0 0.00404 -0.00700 0.00000 0.26392 0.32394
|
|
191 14F+1 0.01025 0.11642 0.09176 -0.25682 -0.20929
|
|
192 14F-1 0.12825 0.01025 0.15893 0.14828 0.13292
|
|
193 14F+2 0.37580 0.18453 0.12938 -0.16344 -0.18128
|
|
194 14F-2 0.18453 0.16272 0.07470 0.28309 0.42378
|
|
195 14F+3 -0.83234 -0.48055 -0.64087 0.00000 -0.09672
|
|
196 14F-3 0.05986 -0.10368 0.00000 -0.56390 -0.59342
|
|
197 15G 0 0.00554 -0.00959 0.00000 -0.00757 0.00205
|
|
198 15G+1 0.00137 -0.00672 -0.00268 0.01904 0.02128
|
|
199 15G-1 -0.00513 0.00137 -0.00465 -0.01099 -0.01163
|
|
200 15G+2 -0.00043 0.00019 0.00674 -0.00037 -0.00791
|
|
201 15G-2 0.00019 -0.00065 0.00389 0.00063 0.00861
|
|
202 15G+3 0.01214 0.00701 -0.00397 0.00000 -0.00061
|
|
203 15G-3 0.00239 -0.00414 0.00000 0.01586 0.02593
|
|
204 15G+4 -0.01008 -0.01098 -0.01573 -0.01385 -0.01438
|
|
205 15G-4 0.01098 -0.00260 0.00908 -0.02398 -0.03021
|
|
206 4 H 1S 0.03741 0.06480 0.00000 0.06358 -0.08223
|
|
207 2S 0.15681 0.27160 0.00000 1.47276 -1.70947
|
|
208 3S -0.19262 -0.33362 0.00000 -5.72354 7.31991
|
|
209 4S -0.53589 -0.92820 0.00000 -3.38584 6.32289
|
|
210 5S 0.19864 0.34405 0.00000 0.21973 -0.16134
|
|
211 6PX 0.03029 -0.12172 -0.08327 -0.12154 0.13028
|
|
212 6PY -0.15671 0.03029 0.14423 -0.07017 0.08449
|
|
213 6PZ 0.00382 0.00662 0.00000 -0.03575 0.05017
|
|
214 7PX -0.24971 1.09967 0.76233 1.11419 -1.21450
|
|
215 7PY 1.38802 -0.24971 -1.32039 0.64328 -0.78590
|
|
216 7PZ -0.03195 -0.05533 0.00000 0.32164 -0.46264
|
|
217 8PX 1.03079 -1.65954 -1.47294 -3.74674 4.45428
|
|
218 8PY -2.84980 1.03079 2.55121 -2.16318 2.89308
|
|
219 8PZ 0.11635 0.20153 0.00000 -1.06888 1.67681
|
|
220 9PX 0.25856 -0.71829 -0.76072 -1.74382 2.63746
|
|
221 9PY -1.01685 0.25856 1.31760 -1.00680 1.68648
|
|
222 9PZ -0.03489 -0.06043 0.00000 -0.43296 0.96913
|
|
223 10D 0 0.01339 0.02319 0.00000 -0.02921 0.02286
|
|
224 10D+1 -0.01558 -0.01259 -0.00386 0.01942 -0.02831
|
|
225 10D-1 0.00540 -0.01558 0.00668 0.01121 -0.01842
|
|
226 10D+2 -0.05558 0.00577 -0.00711 0.02558 -0.01570
|
|
227 10D-2 0.00577 -0.04892 0.00410 0.04431 -0.04829
|
|
228 11D 0 -0.07837 -0.13575 0.00000 0.33359 -0.32045
|
|
229 11D+1 0.10811 0.07884 0.05076 -0.29390 0.39855
|
|
230 11D-1 -0.04599 0.10811 -0.08791 -0.16968 0.24531
|
|
231 11D+2 0.45113 -0.08603 0.01487 -0.32444 0.26894
|
|
232 11D-2 -0.08603 0.35178 -0.00859 -0.56195 0.66361
|
|
233 12D 0 0.22569 0.39091 0.00000 0.66922 -0.74160
|
|
234 12D+1 0.30551 -0.19995 -0.21932 -0.52958 0.83374
|
|
235 12D-1 -0.55273 0.30551 0.37988 -0.30575 0.57800
|
|
236 12D+2 1.48498 -1.03377 -1.73379 -0.66663 0.69013
|
|
237 12D-2 -1.03377 0.29129 1.00101 -1.15463 1.51804
|
|
238 13F 0 0.00335 0.00580 0.00000 -0.02795 0.04275
|
|
239 13F+1 0.00012 -0.01092 -0.00707 -0.02639 0.02660
|
|
240 13F-1 -0.01106 0.00012 0.01224 -0.01524 0.01796
|
|
241 13F+2 -0.02899 0.01580 0.00344 0.01920 -0.02553
|
|
242 13F-2 0.01580 -0.01074 -0.00199 0.03326 -0.05165
|
|
243 13F+3 -0.05954 0.03437 0.04461 0.00000 0.00963
|
|
244 13F-3 -0.00855 -0.01480 0.00000 0.05714 -0.07327
|
|
245 14F 0 0.00404 0.00700 0.00000 0.26392 -0.32394
|
|
246 14F+1 -0.01025 0.11642 0.09176 0.25682 -0.20929
|
|
247 14F-1 0.12825 -0.01025 -0.15893 0.14828 -0.13292
|
|
248 14F+2 0.37580 -0.18453 -0.12938 -0.16344 0.18128
|
|
249 14F-2 -0.18453 0.16272 0.07470 -0.28309 0.42378
|
|
250 14F+3 0.83234 -0.48055 -0.64087 0.00000 -0.09672
|
|
251 14F-3 0.05986 0.10368 0.00000 -0.56390 0.59342
|
|
252 15G 0 0.00554 0.00959 0.00000 -0.00757 -0.00205
|
|
253 15G+1 -0.00137 -0.00672 -0.00268 -0.01904 0.02128
|
|
254 15G-1 -0.00513 -0.00137 0.00465 -0.01099 0.01163
|
|
255 15G+2 -0.00043 -0.00019 -0.00674 -0.00037 0.00791
|
|
256 15G-2 -0.00019 -0.00065 0.00389 -0.00063 0.00861
|
|
257 15G+3 -0.01214 0.00701 -0.00397 0.00000 -0.00061
|
|
258 15G-3 0.00239 0.00414 0.00000 0.01586 -0.02593
|
|
259 15G+4 -0.01008 0.01098 0.01573 -0.01385 0.01438
|
|
260 15G-4 -0.01098 -0.00260 0.00908 0.02398 -0.03021
|
|
181 182 183 184 185
|
|
(E)--V (A2)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 8.67716 12.61181 12.62619 12.62619 12.64407
|
|
1 1 Si 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.13437 0.00000 0.10102
|
|
9 8PY -0.06703 0.00000 0.00000 0.13437 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.21338 0.00000 0.15582
|
|
12 9PY -0.47165 0.00000 0.00000 0.21338 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.17735 0.00000 0.10939
|
|
15 10PY -3.53281 0.00000 0.00000 0.17735 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 -0.19010 0.00000 -0.10688
|
|
18 11PY 12.90948 0.00000 0.00000 -0.19010 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.02217 0.00000 -0.27560
|
|
21 12PY 5.94896 0.00000 0.00000 0.02217 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 -0.01251 0.00000 -0.05877
|
|
24 13PY -0.10485 0.00000 0.00000 -0.01251 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00023 0.00000 0.12077
|
|
28 14D-1 -0.89584 0.00000 0.00000 0.00023 0.00000
|
|
29 14D+2 -1.27012 0.00000 0.00000 -0.01556 0.00000
|
|
30 14D-2 0.00000 0.00000 -0.01556 0.00000 0.27081
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.09628 0.00000 0.05194
|
|
33 15D-1 -4.20876 0.00000 0.00000 0.09628 0.00000
|
|
34 15D+2 -5.33043 0.00000 0.00000 -0.05506 0.00000
|
|
35 15D-2 0.00000 0.00000 -0.05506 0.00000 0.36097
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.00800 0.00000 -0.00758
|
|
38 16D-1 -1.22943 0.00000 0.00000 -0.00800 0.00000
|
|
39 16D+2 -2.01501 0.00000 0.00000 0.03438 0.00000
|
|
40 16D-2 0.00000 0.00000 0.03438 0.00000 -0.08181
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.00101 0.00000 0.00278
|
|
43 17D-1 0.80258 0.00000 0.00000 -0.00101 0.00000
|
|
44 17D+2 1.19261 0.00000 0.00000 -0.01282 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.01282 0.00000 0.02056
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.03554 0.00000 -0.01957
|
|
48 18F-1 -0.17287 0.00000 0.00000 0.03554 0.00000
|
|
49 18F+2 0.30899 0.00000 0.00000 -0.00763 0.00000
|
|
50 18F-2 0.00000 0.00000 -0.00763 0.00000 -0.13903
|
|
51 18F+3 0.00000 -0.07949 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 -0.09337 0.00000 -0.01832
|
|
55 19F-1 -0.92176 0.00000 0.00000 -0.09337 0.00000
|
|
56 19F+2 1.34198 0.00000 0.00000 0.03347 0.00000
|
|
57 19F-2 0.00000 0.00000 0.03347 0.00000 -0.11127
|
|
58 19F+3 0.00000 0.03591 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.03244 0.00000 0.01018
|
|
62 20F-1 -0.68153 0.00000 0.00000 0.03244 0.00000
|
|
63 20F+2 1.08447 0.00000 0.00000 -0.03430 0.00000
|
|
64 20F-2 0.00000 0.00000 -0.03430 0.00000 -0.00874
|
|
65 20F+3 0.00000 -0.00707 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00117 0.00000 0.04005
|
|
69 21G-1 0.46370 0.00000 0.00000 0.00117 0.00000
|
|
70 21G+2 0.04247 0.00000 0.00000 0.06559 0.00000
|
|
71 21G-2 0.00000 0.00000 0.06559 0.00000 -0.02057
|
|
72 21G+3 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.73706 0.00000 0.00000 0.01309 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.01309 0.00000 -0.11864
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.02430 0.00000 -0.02836
|
|
78 22G-1 0.86019 0.00000 0.00000 -0.02430 0.00000
|
|
79 22G+2 0.23244 0.00000 0.00000 -0.00122 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.00122 0.00000 0.00504
|
|
81 22G+3 0.00000 -0.01389 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 1.13434 0.00000 0.00000 -0.02351 0.00000
|
|
84 22G-4 0.00000 0.00000 0.02351 0.00000 0.00792
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.01490 0.00000 -0.00159
|
|
87 23H-1 -0.05055 0.00000 0.00000 0.01490 0.00000
|
|
88 23H+2 -0.21706 0.00000 0.00000 0.00121 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00121 0.00000 0.02881
|
|
90 23H+3 0.00000 -0.00345 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 -0.52449 0.00000 0.00000 0.01470 0.00000
|
|
93 23H-4 0.00000 0.00000 -0.01470 0.00000 0.01837
|
|
94 23H+5 0.00000 0.00000 -0.01841 0.00000 0.05053
|
|
95 23H-5 0.12113 0.00000 0.00000 0.01841 0.00000
|
|
96 2 H 1S 0.09495 0.00000 0.00000 -0.09568 0.00000
|
|
97 2S 1.97393 0.00000 0.00000 0.12800 0.00000
|
|
98 3S -8.45230 0.00000 0.00000 -0.09869 0.00000
|
|
99 4S -7.30104 0.00000 0.00000 0.10331 0.00000
|
|
100 5S 0.18630 0.00000 0.00000 -0.02735 0.00000
|
|
101 6PX 0.00000 -0.00203 0.00170 0.00000 0.00797
|
|
102 6PY 0.17906 0.00000 0.00000 0.00352 0.00000
|
|
103 6PZ -0.05793 0.00000 0.00000 0.00490 0.00000
|
|
104 7PX 0.00000 -0.00686 -0.00324 0.00000 0.02521
|
|
105 7PY -1.66823 0.00000 0.00000 0.01199 0.00000
|
|
106 7PZ 0.53421 0.00000 0.00000 0.01381 0.00000
|
|
107 8PX 0.00000 0.02641 0.01868 0.00000 -0.11658
|
|
108 8PY 6.12461 0.00000 0.00000 -0.05985 0.00000
|
|
109 8PZ -1.93622 0.00000 0.00000 -0.05828 0.00000
|
|
110 9PX 0.00000 -0.05430 0.04427 0.00000 -0.20144
|
|
111 9PY 3.61114 0.00000 0.00000 -0.02236 0.00000
|
|
112 9PZ -1.11906 0.00000 0.00000 -0.00090 0.00000
|
|
113 10D 0 -0.02639 0.00000 0.00000 -0.04997 0.00000
|
|
114 10D+1 0.00000 -0.00069 -0.00141 0.00000 -0.00424
|
|
115 10D-1 -0.03895 0.00000 0.00000 0.01400 0.00000
|
|
116 10D+2 -0.05736 0.00000 0.00000 0.00784 0.00000
|
|
117 10D-2 0.00000 -0.03177 0.03168 0.00000 0.02073
|
|
118 11D 0 0.37002 0.00000 0.00000 0.02666 0.00000
|
|
119 11D+1 0.00000 0.00428 -0.00044 0.00000 0.00188
|
|
120 11D-1 0.54018 0.00000 0.00000 -0.00927 0.00000
|
|
121 11D+2 0.81889 0.00000 0.00000 -0.01177 0.00000
|
|
122 11D-2 0.00000 0.01671 -0.02275 0.00000 -0.01516
|
|
123 12D 0 0.85633 0.00000 0.00000 -0.02629 0.00000
|
|
124 12D+1 0.00000 -0.00564 0.01687 0.00000 -0.04479
|
|
125 12D-1 1.16745 0.00000 0.00000 0.02595 0.00000
|
|
126 12D+2 1.91649 0.00000 0.00000 -0.02460 0.00000
|
|
127 12D-2 0.00000 -0.00224 -0.03484 0.00000 0.12465
|
|
128 13F 0 -0.04936 0.00000 0.00000 -0.06552 0.00000
|
|
129 13F+1 0.00000 0.41816 0.66609 0.00000 -0.21336
|
|
130 13F-1 0.03697 0.00000 0.00000 0.32595 0.00000
|
|
131 13F+2 -0.06639 0.00000 0.00000 -0.13783 0.00000
|
|
132 13F-2 0.00000 0.36424 0.11025 0.00000 -0.10446
|
|
133 13F+3 0.00000 -0.30890 -0.04940 0.00000 0.18200
|
|
134 13F-3 0.08461 0.00000 0.00000 -0.30696 0.00000
|
|
135 14F 0 0.37405 0.00000 0.00000 0.03303 0.00000
|
|
136 14F+1 0.00000 -0.18697 -0.30464 0.00000 0.09938
|
|
137 14F-1 -0.28603 0.00000 0.00000 -0.14159 0.00000
|
|
138 14F+2 0.52844 0.00000 0.00000 0.06646 0.00000
|
|
139 14F-2 0.00000 -0.16478 -0.05465 0.00000 0.06156
|
|
140 14F+3 0.00000 0.13627 0.00967 0.00000 -0.06372
|
|
141 14F-3 -0.68522 0.00000 0.00000 0.14246 0.00000
|
|
142 15G 0 0.00237 0.00000 0.00000 0.09676 0.00000
|
|
143 15G+1 0.00000 0.12220 0.15326 0.00000 0.03146
|
|
144 15G-1 0.02799 0.00000 0.00000 0.17448 0.00000
|
|
145 15G+2 0.01318 0.00000 0.00000 0.10494 0.00000
|
|
146 15G-2 0.00000 -0.05156 -0.29499 0.00000 0.11185
|
|
147 15G+3 0.00000 0.10685 0.02160 0.00000 -0.11990
|
|
148 15G-3 0.02994 0.00000 0.00000 0.06924 0.00000
|
|
149 15G+4 0.03851 0.00000 0.00000 -0.11786 0.00000
|
|
150 15G-4 0.00000 0.13952 0.00619 0.00000 -0.13579
|
|
151 3 H 1S -0.04748 0.00000 -0.08286 0.04784 -0.08386
|
|
152 2S -0.98696 0.00000 0.11085 -0.06400 0.10985
|
|
153 3S 4.22615 0.00000 -0.08546 0.04934 -0.01183
|
|
154 4S 3.65052 0.00000 0.08947 -0.05166 0.50260
|
|
155 5S -0.09315 0.00000 -0.02369 0.01368 0.00888
|
|
156 6PX -0.08449 0.00102 0.00306 -0.00079 0.00337
|
|
157 6PY 0.03272 0.00176 -0.00079 0.00216 0.00265
|
|
158 6PZ 0.02897 0.00000 0.00424 -0.00245 0.00238
|
|
159 7PX 0.78590 0.00343 0.00818 -0.00660 0.00796
|
|
160 7PY -0.30702 0.00594 -0.00660 0.00057 0.00996
|
|
161 7PZ -0.26711 0.00000 0.01196 -0.00691 0.00351
|
|
162 8PX -2.89308 -0.01320 -0.04022 0.03401 -0.08241
|
|
163 8PY 1.11364 -0.02287 0.03401 -0.00095 -0.01973
|
|
164 8PZ 0.96811 0.00000 -0.05047 0.02914 0.01099
|
|
165 9PX -1.68648 0.02715 -0.00570 0.02885 -0.17160
|
|
166 9PY 0.69008 0.04703 0.02885 0.02761 -0.01723
|
|
167 9PZ 0.55953 0.00000 -0.00078 0.00045 -0.01471
|
|
168 10D 0 0.01320 0.00000 -0.04327 0.02498 -0.01442
|
|
169 10D+1 0.01842 0.00034 0.01015 -0.00667 0.01008
|
|
170 10D-1 -0.00704 0.00060 -0.00667 0.00244 -0.00827
|
|
171 10D+2 -0.03016 0.02752 0.01033 0.02572 0.00299
|
|
172 10D-2 0.01570 0.01589 0.01380 0.01033 0.01555
|
|
173 11D 0 -0.18501 0.00000 0.02308 -0.01333 0.00734
|
|
174 11D+1 -0.24531 -0.00214 -0.00706 0.00382 -0.01560
|
|
175 11D-1 0.11529 -0.00371 0.00382 -0.00265 0.01009
|
|
176 11D+2 0.35307 -0.01447 -0.00475 -0.02000 0.00030
|
|
177 11D-2 -0.26894 -0.00835 -0.01451 -0.00475 -0.01568
|
|
178 12D 0 -0.42816 0.00000 -0.02277 0.01314 -0.01608
|
|
179 12D+1 -0.57800 0.00282 0.02368 -0.00393 -0.00326
|
|
180 12D-1 0.16632 0.00488 -0.00393 0.01914 -0.02398
|
|
181 12D+2 0.72115 0.00194 -0.00443 -0.03228 0.06117
|
|
182 12D-2 -0.69013 0.00112 -0.02716 -0.00443 0.01871
|
|
183 13F 0 0.02468 0.00000 -0.05674 0.03276 0.51365
|
|
184 13F+1 -0.01796 -0.20908 0.41099 0.14729 0.13246
|
|
185 13F-1 0.00587 -0.36213 0.14729 0.58106 -0.19966
|
|
186 13F+2 -0.02217 -0.31544 0.10743 0.04823 0.13766
|
|
187 13F-2 0.02553 -0.18212 -0.07581 0.10743 -0.34290
|
|
188 13F+3 0.01667 -0.30890 0.02470 0.04278 -0.09100
|
|
189 13F-3 -0.04230 0.00000 -0.26583 0.15348 -0.17723
|
|
190 14F 0 -0.18703 0.00000 0.02861 -0.01652 -0.23324
|
|
191 14F+1 0.13292 0.09349 -0.18235 -0.07060 -0.06069
|
|
192 14F-1 -0.05581 0.16192 -0.07060 -0.26388 0.09242
|
|
193 14F+2 0.21445 0.14270 -0.05244 -0.02437 -0.05771
|
|
194 14F-2 -0.18128 0.08239 0.03618 -0.05244 0.16152
|
|
195 14F+3 -0.16752 0.13627 -0.00484 -0.00838 0.03186
|
|
196 14F-3 0.34261 0.00000 0.12337 -0.07123 0.07824
|
|
197 15G 0 -0.00119 0.00000 0.08380 -0.04838 0.17716
|
|
198 15G+1 -0.01163 -0.06110 0.16917 -0.00919 -0.07033
|
|
199 15G-1 0.00786 -0.10583 -0.00919 0.15856 0.05877
|
|
200 15G+2 -0.00052 0.04465 -0.17318 -0.19501 0.04012
|
|
201 15G-2 -0.00791 0.02578 0.00496 -0.17318 0.04237
|
|
202 15G+3 -0.00105 0.10685 -0.01080 -0.01871 0.05995
|
|
203 15G-3 -0.01497 0.00000 0.05997 -0.03462 0.19741
|
|
204 15G+4 0.01360 0.12082 0.04836 -0.03411 0.08125
|
|
205 15G-4 0.01438 -0.06976 0.08994 -0.04836 0.00495
|
|
206 4 H 1S -0.04748 0.00000 0.08286 0.04784 0.08386
|
|
207 2S -0.98696 0.00000 -0.11085 -0.06400 -0.10985
|
|
208 3S 4.22615 0.00000 0.08546 0.04934 0.01183
|
|
209 4S 3.65052 0.00000 -0.08947 -0.05166 -0.50260
|
|
210 5S -0.09315 0.00000 0.02369 0.01368 -0.00888
|
|
211 6PX 0.08449 0.00102 0.00306 0.00079 0.00337
|
|
212 6PY 0.03272 -0.00176 0.00079 0.00216 -0.00265
|
|
213 6PZ 0.02897 0.00000 -0.00424 -0.00245 -0.00238
|
|
214 7PX -0.78590 0.00343 0.00818 0.00660 0.00796
|
|
215 7PY -0.30702 -0.00594 0.00660 0.00057 -0.00996
|
|
216 7PZ -0.26711 0.00000 -0.01196 -0.00691 -0.00351
|
|
217 8PX 2.89308 -0.01320 -0.04022 -0.03401 -0.08241
|
|
218 8PY 1.11364 0.02287 -0.03401 -0.00095 0.01973
|
|
219 8PZ 0.96811 0.00000 0.05047 0.02914 -0.01099
|
|
220 9PX 1.68648 0.02715 -0.00570 -0.02885 -0.17160
|
|
221 9PY 0.69008 -0.04703 -0.02885 0.02761 0.01723
|
|
222 9PZ 0.55953 0.00000 0.00078 0.00045 0.01471
|
|
223 10D 0 0.01320 0.00000 0.04327 0.02498 0.01442
|
|
224 10D+1 -0.01842 0.00034 0.01015 0.00667 0.01008
|
|
225 10D-1 -0.00704 -0.00060 0.00667 0.00244 0.00827
|
|
226 10D+2 -0.03016 -0.02752 -0.01033 0.02572 -0.00299
|
|
227 10D-2 -0.01570 0.01589 0.01380 -0.01033 0.01555
|
|
228 11D 0 -0.18501 0.00000 -0.02308 -0.01333 -0.00734
|
|
229 11D+1 0.24531 -0.00214 -0.00706 -0.00382 -0.01560
|
|
230 11D-1 0.11529 0.00371 -0.00382 -0.00265 -0.01009
|
|
231 11D+2 0.35307 0.01447 0.00475 -0.02000 -0.00030
|
|
232 11D-2 0.26894 -0.00835 -0.01451 0.00475 -0.01568
|
|
233 12D 0 -0.42816 0.00000 0.02277 0.01314 0.01608
|
|
234 12D+1 0.57800 0.00282 0.02368 0.00393 -0.00326
|
|
235 12D-1 0.16632 -0.00488 0.00393 0.01914 0.02398
|
|
236 12D+2 0.72115 -0.00194 0.00443 -0.03228 -0.06117
|
|
237 12D-2 0.69013 0.00112 -0.02716 0.00443 0.01871
|
|
238 13F 0 0.02468 0.00000 0.05674 0.03276 -0.51365
|
|
239 13F+1 0.01796 -0.20908 0.41099 -0.14729 0.13246
|
|
240 13F-1 0.00587 0.36213 -0.14729 0.58106 0.19966
|
|
241 13F+2 -0.02217 0.31544 -0.10743 0.04823 -0.13766
|
|
242 13F-2 -0.02553 -0.18212 -0.07581 -0.10743 -0.34290
|
|
243 13F+3 -0.01667 -0.30890 0.02470 -0.04278 -0.09100
|
|
244 13F-3 -0.04230 0.00000 0.26583 0.15348 0.17723
|
|
245 14F 0 -0.18703 0.00000 -0.02861 -0.01652 0.23324
|
|
246 14F+1 -0.13292 0.09349 -0.18235 0.07060 -0.06069
|
|
247 14F-1 -0.05581 -0.16192 0.07060 -0.26388 -0.09242
|
|
248 14F+2 0.21445 -0.14270 0.05244 -0.02437 0.05771
|
|
249 14F-2 0.18128 0.08239 0.03618 0.05244 0.16152
|
|
250 14F+3 0.16752 0.13627 -0.00484 0.00838 0.03186
|
|
251 14F-3 0.34261 0.00000 -0.12337 -0.07123 -0.07824
|
|
252 15G 0 -0.00119 0.00000 -0.08380 -0.04838 -0.17716
|
|
253 15G+1 0.01163 -0.06110 0.16917 0.00919 -0.07033
|
|
254 15G-1 0.00786 0.10583 0.00919 0.15856 -0.05877
|
|
255 15G+2 -0.00052 -0.04465 0.17318 -0.19501 -0.04012
|
|
256 15G-2 0.00791 0.02578 0.00496 0.17318 0.04237
|
|
257 15G+3 0.00105 0.10685 -0.01080 0.01871 0.05995
|
|
258 15G-3 -0.01497 0.00000 -0.05997 -0.03462 -0.19741
|
|
259 15G+4 0.01360 -0.12082 -0.04836 -0.03411 -0.08125
|
|
260 15G-4 -0.01438 -0.06976 0.08994 0.04836 0.00495
|
|
186 187 188 189 190
|
|
(E)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 12.64407 12.64906 12.66177 12.66177 12.66831
|
|
1 1 Si 1S 0.00000 -0.00409 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00317 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.10398 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.33941 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.09779 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 1.19241 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 -0.21315 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 -0.02763 0.00000 0.00000
|
|
9 8PY 0.10102 0.00000 0.00000 -0.02763 0.00000
|
|
10 8PZ 0.00000 0.19842 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 -0.03979 0.00000 0.00000
|
|
12 9PY 0.15582 0.00000 0.00000 -0.03979 0.00000
|
|
13 9PZ 0.00000 0.32986 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00231 0.00000 0.00000
|
|
15 10PY 0.10939 0.00000 0.00000 0.00231 0.00000
|
|
16 10PZ 0.00000 0.31989 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 -0.02193 0.00000 0.00000
|
|
18 11PY -0.10688 0.00000 0.00000 -0.02193 0.00000
|
|
19 11PZ 0.00000 -0.34558 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.21075 0.00000 0.00000
|
|
21 12PY -0.27560 0.00000 0.00000 0.21075 0.00000
|
|
22 12PZ 0.00000 -0.08021 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 -0.04227 0.00000 0.00000
|
|
24 13PY -0.05877 0.00000 0.00000 -0.04227 0.00000
|
|
25 13PZ 0.00000 0.02071 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 -0.05383 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.01014 0.00000 0.00000
|
|
28 14D-1 0.12077 0.00000 0.00000 0.01014 0.00000
|
|
29 14D+2 0.27081 0.00000 0.00000 0.01998 0.00000
|
|
30 14D-2 0.00000 0.00000 0.01998 0.00000 0.00000
|
|
31 15D 0 0.00000 -0.28212 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 -0.18534 0.00000 0.00000
|
|
33 15D-1 0.05194 0.00000 0.00000 -0.18534 0.00000
|
|
34 15D+2 0.36097 0.00000 0.00000 0.04356 0.00000
|
|
35 15D-2 0.00000 0.00000 0.04356 0.00000 0.00000
|
|
36 16D 0 0.00000 0.03386 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.08086 0.00000 0.00000
|
|
38 16D-1 -0.00758 0.00000 0.00000 0.08086 0.00000
|
|
39 16D+2 -0.08181 0.00000 0.00000 0.02104 0.00000
|
|
40 16D-2 0.00000 0.00000 0.02104 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.00296 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.05412 0.00000 0.00000
|
|
43 17D-1 0.00278 0.00000 0.00000 -0.05412 0.00000
|
|
44 17D+2 0.02056 0.00000 0.00000 -0.02843 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.02843 0.00000 0.00000
|
|
46 18F 0 0.00000 -0.01665 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 -0.05823 0.00000 0.00000
|
|
48 18F-1 -0.01957 0.00000 0.00000 -0.05823 0.00000
|
|
49 18F+2 -0.13903 0.00000 0.00000 -0.05009 0.00000
|
|
50 18F-2 0.00000 0.00000 -0.05009 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.10591
|
|
52 18F-3 0.00000 -0.02276 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.09351 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.19071 0.00000 0.00000
|
|
55 19F-1 -0.01832 0.00000 0.00000 0.19071 0.00000
|
|
56 19F+2 -0.11127 0.00000 0.00000 0.00778 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00778 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.48908
|
|
59 19F-3 0.00000 -0.19978 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.04215 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.07105 0.00000 0.00000
|
|
62 20F-1 0.01018 0.00000 0.00000 -0.07105 0.00000
|
|
63 20F+2 -0.00874 0.00000 0.00000 -0.00196 0.00000
|
|
64 20F-2 0.00000 0.00000 -0.00196 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.10438
|
|
66 20F-3 0.00000 -0.05572 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.08398 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.03839 0.00000 0.00000
|
|
69 21G-1 0.04005 0.00000 0.00000 -0.03839 0.00000
|
|
70 21G+2 -0.02057 0.00000 0.00000 -0.00461 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.00461 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 -0.03836
|
|
73 21G-3 0.00000 0.06651 0.00000 0.00000 0.00000
|
|
74 21G+4 0.11864 0.00000 0.00000 0.02601 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.02601 0.00000 0.00000
|
|
76 22G 0 0.00000 -0.05113 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.02977 0.00000 0.00000
|
|
78 22G-1 -0.02836 0.00000 0.00000 0.02977 0.00000
|
|
79 22G+2 0.00504 0.00000 0.00000 -0.02013 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.02013 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 -0.06636
|
|
82 22G-3 0.00000 0.03802 0.00000 0.00000 0.00000
|
|
83 22G+4 -0.00792 0.00000 0.00000 -0.00330 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00330 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.02526 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.01652 0.00000 0.00000
|
|
87 23H-1 -0.00159 0.00000 0.00000 0.01652 0.00000
|
|
88 23H+2 0.02881 0.00000 0.00000 0.03063 0.00000
|
|
89 23H-2 0.00000 0.00000 0.03063 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 -0.00773
|
|
91 23H-3 0.00000 0.01641 0.00000 0.00000 0.00000
|
|
92 23H+4 -0.01837 0.00000 0.00000 0.01260 0.00000
|
|
93 23H-4 0.00000 0.00000 -0.01260 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.01963 0.00000 0.00000
|
|
95 23H-5 -0.05053 0.00000 0.00000 -0.01963 0.00000
|
|
96 2 H 1S -0.09684 0.02022 0.00000 0.05685 0.00000
|
|
97 2S 0.12685 0.01300 0.00000 -0.09108 0.00000
|
|
98 3S -0.01366 -0.26375 0.00000 0.18431 0.00000
|
|
99 4S 0.58035 -0.29233 0.00000 -0.29753 0.00000
|
|
100 5S 0.01025 0.06054 0.00000 0.06545 0.00000
|
|
101 6PX 0.00000 0.00000 0.00060 0.00000 -0.01487
|
|
102 6PY 0.00184 0.00182 0.00000 -0.00346 0.00000
|
|
103 6PZ 0.00275 0.00112 0.00000 -0.00767 0.00000
|
|
104 7PX 0.00000 0.00000 0.00484 0.00000 -0.03535
|
|
105 7PY 0.00221 -0.02269 0.00000 0.00127 0.00000
|
|
106 7PZ 0.00406 0.00877 0.00000 -0.01414 0.00000
|
|
107 8PX 0.00000 0.00000 -0.01922 0.00000 0.14459
|
|
108 8PY -0.07102 0.15103 0.00000 -0.03357 0.00000
|
|
109 8PZ 0.01269 -0.06170 0.00000 0.05980 0.00000
|
|
110 9PX 0.00000 0.00000 -0.06589 0.00000 0.06466
|
|
111 9PY -0.16165 0.12819 0.00000 0.13795 0.00000
|
|
112 9PZ -0.01698 -0.07781 0.00000 -0.00593 0.00000
|
|
113 10D 0 -0.01665 0.01750 0.00000 -0.04342 0.00000
|
|
114 10D+1 0.00000 0.00000 -0.04637 0.00000 -0.03994
|
|
115 10D-1 0.01486 0.00536 0.00000 0.06138 0.00000
|
|
116 10D+2 0.01382 0.02435 0.00000 -0.07273 0.00000
|
|
117 10D-2 0.00000 0.00000 0.01327 0.00000 0.03822
|
|
118 11D 0 0.00847 -0.00252 0.00000 0.01857 0.00000
|
|
119 11D+1 0.00000 0.00000 0.02377 0.00000 0.02094
|
|
120 11D-1 -0.02142 0.00240 0.00000 -0.03251 0.00000
|
|
121 11D+2 -0.01585 -0.00195 0.00000 0.03033 0.00000
|
|
122 11D-2 0.00000 0.00000 -0.01016 0.00000 -0.01586
|
|
123 12D 0 -0.01857 0.01600 0.00000 0.02563 0.00000
|
|
124 12D+1 0.00000 0.00000 0.00504 0.00000 0.05436
|
|
125 12D-1 0.01058 0.04168 0.00000 -0.06429 0.00000
|
|
126 12D+2 -0.01661 0.04150 0.00000 0.04843 0.00000
|
|
127 12D-2 0.00000 0.00000 0.03419 0.00000 -0.12985
|
|
128 13F 0 0.59311 -0.28543 0.00000 0.28582 0.00000
|
|
129 13F+1 0.00000 0.00000 0.02438 0.00000 -0.09630
|
|
130 13F-1 0.24773 -0.19119 0.00000 0.22784 0.00000
|
|
131 13F+2 -0.42238 0.29633 0.00000 0.08465 0.00000
|
|
132 13F-2 0.00000 0.00000 0.34970 0.00000 0.36418
|
|
133 13F+3 0.00000 0.00000 -0.01189 0.00000 0.13019
|
|
134 13F-3 -0.20465 0.01365 0.00000 0.30729 0.00000
|
|
135 14F 0 -0.26933 0.13877 0.00000 -0.14369 0.00000
|
|
136 14F+1 0.00000 0.00000 -0.01167 0.00000 0.04614
|
|
137 14F-1 -0.11405 0.08100 0.00000 -0.10942 0.00000
|
|
138 14F+2 0.19484 -0.13299 0.00000 -0.05407 0.00000
|
|
139 14F-2 0.00000 0.00000 -0.16311 0.00000 -0.18528
|
|
140 14F+3 0.00000 0.00000 0.01313 0.00000 -0.08357
|
|
141 14F-3 0.09034 -0.01530 0.00000 -0.14723 0.00000
|
|
142 15G 0 0.20457 -0.23998 0.00000 0.14339 0.00000
|
|
143 15G+1 0.00000 0.00000 0.26763 0.00000 -0.02935
|
|
144 15G-1 -0.10426 0.14464 0.00000 -0.18321 0.00000
|
|
145 15G+2 0.01920 -0.04860 0.00000 0.10830 0.00000
|
|
146 15G-2 0.00000 0.00000 -0.00371 0.00000 0.38291
|
|
147 15G+3 0.00000 0.00000 0.35214 0.00000 0.16605
|
|
148 15G-3 0.22795 -0.32054 0.00000 -0.14601 0.00000
|
|
149 15G+4 -0.05186 0.05199 0.00000 0.31674 0.00000
|
|
150 15G-4 0.00000 0.00000 0.17117 0.00000 -0.21885
|
|
151 3 H 1S 0.04842 0.02022 0.04923 -0.02842 0.00000
|
|
152 2S -0.06342 0.01300 -0.07887 0.04554 0.00000
|
|
153 3S 0.00683 -0.26375 0.15961 -0.09215 0.00000
|
|
154 4S -0.29018 -0.29233 -0.25766 0.14876 0.00000
|
|
155 5S -0.00512 0.06054 0.05668 -0.03272 0.00000
|
|
156 6PX 0.00265 0.00157 -0.00245 0.00176 0.00744
|
|
157 6PY 0.00644 -0.00091 0.00176 -0.00042 0.01288
|
|
158 6PZ -0.00138 0.00112 -0.00664 0.00383 0.00000
|
|
159 7PX 0.00996 -0.01965 0.00216 0.00155 0.01767
|
|
160 7PY 0.01946 0.01134 0.00155 0.00395 0.03061
|
|
161 7PZ -0.00203 0.00877 -0.01224 0.00707 0.00000
|
|
162 8PX -0.01973 0.13080 -0.02998 0.00622 -0.07229
|
|
163 8PY -0.10519 -0.07552 0.00622 -0.02280 -0.12522
|
|
164 8PZ -0.00634 -0.06170 0.05178 -0.02990 0.00000
|
|
165 9PX -0.01723 0.11102 0.08699 -0.08827 -0.03233
|
|
166 9PY -0.19149 -0.06409 -0.08827 -0.01493 -0.05600
|
|
167 9PZ 0.00849 -0.07781 -0.00514 0.00297 0.00000
|
|
168 10D 0 0.00832 0.01750 -0.03760 0.02171 0.00000
|
|
169 10D+1 -0.00827 0.00465 0.03444 -0.04666 0.01997
|
|
170 10D-1 0.00054 -0.00268 -0.04666 -0.01943 0.03459
|
|
171 10D+2 0.01900 -0.01217 0.03724 -0.00823 -0.03310
|
|
172 10D-2 0.00299 0.02109 -0.05123 0.03724 -0.01911
|
|
173 11D 0 -0.00424 -0.00252 0.01608 -0.00928 0.00000
|
|
174 11D+1 0.01009 0.00208 -0.01844 0.02437 -0.01047
|
|
175 11D-1 -0.00395 -0.00120 0.02437 0.00970 -0.01813
|
|
176 11D+2 -0.01534 0.00098 -0.01753 -0.00004 0.01373
|
|
177 11D-2 0.00030 -0.00169 0.02021 -0.01753 0.00793
|
|
178 12D 0 0.00928 0.01600 0.02220 -0.01282 0.00000
|
|
179 12D+1 -0.02398 0.03610 -0.04695 0.03002 -0.02718
|
|
180 12D-1 -0.03095 -0.02084 0.03002 -0.01229 -0.04708
|
|
181 12D+2 0.08934 -0.02075 -0.00617 0.03775 0.11246
|
|
182 12D-2 0.06117 0.03594 0.04487 -0.00617 0.06493
|
|
183 13F 0 -0.29655 -0.28543 0.24753 -0.14291 0.00000
|
|
184 13F+1 -0.19966 -0.16557 0.17698 -0.08810 0.04815
|
|
185 13F-1 -0.09809 0.09559 -0.08810 0.07525 0.08340
|
|
186 13F+2 -0.18394 -0.14816 0.11477 0.28344 -0.31539
|
|
187 13F-2 0.13766 0.25663 0.15091 0.11477 -0.18209
|
|
188 13F+3 -0.15762 0.00000 0.00595 0.01030 0.13019
|
|
189 13F-3 0.10232 0.01365 0.26612 -0.15365 0.00000
|
|
190 14F 0 0.13466 0.13877 -0.12444 0.07185 0.00000
|
|
191 14F+1 0.09242 0.07015 -0.08498 0.04233 -0.02307
|
|
192 14F-1 0.04602 -0.04050 0.04233 -0.03611 -0.03996
|
|
193 14F+2 0.09488 0.06650 -0.04721 -0.13585 0.16046
|
|
194 14F-2 -0.05771 -0.11518 -0.08133 -0.04721 0.09264
|
|
195 14F+3 0.05518 0.00000 -0.00656 -0.01137 -0.08357
|
|
196 14F-3 -0.04517 -0.01530 -0.12751 0.07362 0.00000
|
|
197 15G 0 -0.10228 -0.23998 0.12418 -0.07170 0.00000
|
|
198 15G+1 0.05877 0.12526 -0.07050 0.19522 0.01468
|
|
199 15G-1 -0.00247 -0.07232 0.19522 0.15492 0.02542
|
|
200 15G+2 0.08869 0.02430 -0.04850 0.02429 -0.33161
|
|
201 15G-2 0.04012 -0.04209 0.08030 -0.04850 -0.19146
|
|
202 15G+3 0.10384 0.00000 -0.17607 -0.30496 0.16605
|
|
203 15G-3 -0.11397 -0.32054 -0.12645 0.07301 0.00000
|
|
204 15G+4 0.08888 -0.02599 -0.21127 -0.04920 -0.18953
|
|
205 15G-4 -0.08125 -0.04502 -0.19476 0.21127 0.10942
|
|
206 4 H 1S 0.04842 0.02022 -0.04923 -0.02842 0.00000
|
|
207 2S -0.06342 0.01300 0.07887 0.04554 0.00000
|
|
208 3S 0.00683 -0.26375 -0.15961 -0.09215 0.00000
|
|
209 4S -0.29018 -0.29233 0.25766 0.14876 0.00000
|
|
210 5S -0.00512 0.06054 -0.05668 -0.03272 0.00000
|
|
211 6PX -0.00265 -0.00157 -0.00245 -0.00176 0.00744
|
|
212 6PY 0.00644 -0.00091 -0.00176 -0.00042 -0.01288
|
|
213 6PZ -0.00138 0.00112 0.00664 0.00383 0.00000
|
|
214 7PX -0.00996 0.01965 0.00216 -0.00155 0.01767
|
|
215 7PY 0.01946 0.01134 -0.00155 0.00395 -0.03061
|
|
216 7PZ -0.00203 0.00877 0.01224 0.00707 0.00000
|
|
217 8PX 0.01973 -0.13080 -0.02998 -0.00622 -0.07229
|
|
218 8PY -0.10519 -0.07552 -0.00622 -0.02280 0.12522
|
|
219 8PZ -0.00634 -0.06170 -0.05178 -0.02990 0.00000
|
|
220 9PX 0.01723 -0.11102 0.08699 0.08827 -0.03233
|
|
221 9PY -0.19149 -0.06409 0.08827 -0.01493 0.05600
|
|
222 9PZ 0.00849 -0.07781 0.00514 0.00297 0.00000
|
|
223 10D 0 0.00832 0.01750 0.03760 0.02171 0.00000
|
|
224 10D+1 0.00827 -0.00465 0.03444 0.04666 0.01997
|
|
225 10D-1 0.00054 -0.00268 0.04666 -0.01943 -0.03459
|
|
226 10D+2 0.01900 -0.01217 -0.03724 -0.00823 0.03310
|
|
227 10D-2 -0.00299 -0.02109 -0.05123 -0.03724 -0.01911
|
|
228 11D 0 -0.00424 -0.00252 -0.01608 -0.00928 0.00000
|
|
229 11D+1 -0.01009 -0.00208 -0.01844 -0.02437 -0.01047
|
|
230 11D-1 -0.00395 -0.00120 -0.02437 0.00970 0.01813
|
|
231 11D+2 -0.01534 0.00098 0.01753 -0.00004 -0.01373
|
|
232 11D-2 -0.00030 0.00169 0.02021 0.01753 0.00793
|
|
233 12D 0 0.00928 0.01600 -0.02220 -0.01282 0.00000
|
|
234 12D+1 0.02398 -0.03610 -0.04695 -0.03002 -0.02718
|
|
235 12D-1 -0.03095 -0.02084 -0.03002 -0.01229 0.04708
|
|
236 12D+2 0.08934 -0.02075 0.00617 0.03775 -0.11246
|
|
237 12D-2 -0.06117 -0.03594 0.04487 0.00617 0.06493
|
|
238 13F 0 -0.29655 -0.28543 -0.24753 -0.14291 0.00000
|
|
239 13F+1 0.19966 0.16557 0.17698 0.08810 0.04815
|
|
240 13F-1 -0.09809 0.09559 0.08810 0.07525 -0.08340
|
|
241 13F+2 -0.18394 -0.14816 -0.11477 0.28344 0.31539
|
|
242 13F-2 -0.13766 -0.25663 0.15091 -0.11477 -0.18209
|
|
243 13F+3 0.15762 0.00000 0.00595 -0.01030 0.13019
|
|
244 13F-3 0.10232 0.01365 -0.26612 -0.15365 0.00000
|
|
245 14F 0 0.13466 0.13877 0.12444 0.07185 0.00000
|
|
246 14F+1 -0.09242 -0.07015 -0.08498 -0.04233 -0.02307
|
|
247 14F-1 0.04602 -0.04050 -0.04233 -0.03611 0.03996
|
|
248 14F+2 0.09488 0.06650 0.04721 -0.13585 -0.16046
|
|
249 14F-2 0.05771 0.11518 -0.08133 0.04721 0.09264
|
|
250 14F+3 -0.05518 0.00000 -0.00656 0.01137 -0.08357
|
|
251 14F-3 -0.04517 -0.01530 0.12751 0.07362 0.00000
|
|
252 15G 0 -0.10228 -0.23998 -0.12418 -0.07170 0.00000
|
|
253 15G+1 -0.05877 -0.12526 -0.07050 -0.19522 0.01468
|
|
254 15G-1 -0.00247 -0.07232 -0.19522 0.15492 -0.02542
|
|
255 15G+2 0.08869 0.02430 0.04850 0.02429 0.33161
|
|
256 15G-2 -0.04012 0.04209 0.08030 0.04850 -0.19146
|
|
257 15G+3 -0.10384 0.00000 -0.17607 0.30496 0.16605
|
|
258 15G-3 -0.11397 -0.32054 0.12645 0.07301 0.00000
|
|
259 15G+4 0.08888 -0.02599 0.21127 -0.04920 0.18953
|
|
260 15G-4 0.08125 0.04502 -0.19476 -0.21127 0.10942
|
|
191 192 193 194 195
|
|
(A1)--V (E)--V (E)--V (A2)--V (E)--V
|
|
Eigenvalues -- 12.68620 12.68697 12.68697 12.69208 12.69489
|
|
1 1 Si 1S -0.00036 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.02348 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.07080 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.26113 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.58809 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 2.78286 0.00000 0.00000 0.00000 0.00000
|
|
7 7S -0.09153 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.18085 0.00000 0.00000 0.11010
|
|
9 8PY 0.00000 0.00000 -0.18085 0.00000 0.00000
|
|
10 8PZ 0.06277 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 -0.31012 0.00000 0.00000 0.18651
|
|
12 9PY 0.00000 0.00000 -0.31012 0.00000 0.00000
|
|
13 9PZ 0.11419 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 -0.39384 0.00000 0.00000 0.21976
|
|
15 10PY 0.00000 0.00000 -0.39384 0.00000 0.00000
|
|
16 10PZ 0.15029 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.61945 0.00000 0.00000 -0.34010
|
|
18 11PY 0.00000 0.00000 0.61945 0.00000 0.00000
|
|
19 11PZ -0.17475 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 -0.35070 0.00000 0.00000 0.03608
|
|
21 12PY 0.00000 0.00000 -0.35070 0.00000 0.00000
|
|
22 12PZ -0.48738 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 -0.00182 0.00000 0.00000 0.01424
|
|
24 13PY 0.00000 0.00000 -0.00182 0.00000 0.00000
|
|
25 13PZ 0.04437 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 -0.21045 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.10485 0.00000 0.00000 -0.03870
|
|
28 14D-1 0.00000 0.00000 0.10485 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.18143 0.00000 0.00000
|
|
30 14D-2 0.00000 0.18143 0.00000 0.00000 -0.07574
|
|
31 15D 0 -0.52664 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 -0.11871 0.00000 0.00000 -0.00869
|
|
33 15D-1 0.00000 0.00000 -0.11871 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.21312 0.00000 0.00000
|
|
35 15D-2 0.00000 0.21312 0.00000 0.00000 -0.05303
|
|
36 16D 0 0.09515 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.04023 0.00000 0.00000 0.04079
|
|
38 16D-1 0.00000 0.00000 -0.04023 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 -0.19984 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.19984 0.00000 0.00000 0.06672
|
|
41 17D 0 -0.01265 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.01960 0.00000 0.00000 -0.02610
|
|
43 17D-1 0.00000 0.00000 0.01960 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.11858 0.00000 0.00000
|
|
45 17D-2 0.00000 0.11858 0.00000 0.00000 -0.02707
|
|
46 18F 0 0.13276 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.01571 0.00000 0.00000 0.00005
|
|
48 18F-1 0.00000 0.00000 0.01571 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 -0.06867 0.00000 0.00000
|
|
50 18F-2 0.00000 -0.06867 0.00000 0.00000 0.02636
|
|
51 18F+3 0.00000 0.00000 0.00000 0.04556 0.00000
|
|
52 18F-3 -0.14210 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.03421 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.04505 0.00000 0.00000 0.06595
|
|
55 19F-1 0.00000 0.00000 -0.04505 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 -0.08984 0.00000 0.00000
|
|
57 19F-2 0.00000 -0.08984 0.00000 0.00000 0.15149
|
|
58 19F+3 0.00000 0.00000 0.00000 0.11430 0.00000
|
|
59 19F-3 -0.59394 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.07844 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 -0.04220 0.00000 0.00000 0.01923
|
|
62 20F-1 0.00000 0.00000 -0.04220 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.07423 0.00000 0.00000
|
|
64 20F-2 0.00000 0.07423 0.00000 0.00000 -0.05649
|
|
65 20F+3 0.00000 0.00000 0.00000 -0.01046 0.00000
|
|
66 20F-3 0.08423 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.03630 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 -0.00655 0.00000 0.00000 0.02015
|
|
69 21G-1 0.00000 0.00000 -0.00655 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00552 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00552 0.00000 0.00000 -0.05877
|
|
72 21G+3 0.00000 0.00000 0.00000 -0.14818 0.00000
|
|
73 21G-3 0.11214 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.09207 0.00000 0.00000
|
|
75 21G-4 0.00000 -0.09207 0.00000 0.00000 0.06544
|
|
76 22G 0 0.03075 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.04085 0.00000 0.00000 -0.04123
|
|
78 22G-1 0.00000 0.00000 0.04085 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.02700 0.00000 0.00000
|
|
80 22G-2 0.00000 0.02700 0.00000 0.00000 0.01653
|
|
81 22G+3 0.00000 0.00000 0.00000 0.05971 0.00000
|
|
82 22G-3 0.03934 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.05321 0.00000 0.00000
|
|
84 22G-4 0.00000 -0.05321 0.00000 0.00000 0.03646
|
|
85 23H 0 -0.06459 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.02775 0.00000 0.00000 -0.01632
|
|
87 23H-1 0.00000 0.00000 0.02775 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 -0.00179 0.00000 0.00000
|
|
89 23H-2 0.00000 -0.00179 0.00000 0.00000 -0.00991
|
|
90 23H+3 0.00000 0.00000 0.00000 0.01722 0.00000
|
|
91 23H-3 0.04509 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.02911 0.00000 0.00000
|
|
93 23H-4 0.00000 0.02911 0.00000 0.00000 -0.02434
|
|
94 23H+5 0.00000 -0.01808 0.00000 0.00000 -0.01379
|
|
95 23H-5 0.00000 0.00000 0.01808 0.00000 0.00000
|
|
96 2 H 1S -0.01012 0.00000 0.04252 0.00000 0.00000
|
|
97 2S 0.06766 0.00000 -0.00967 0.00000 0.00000
|
|
98 3S -0.53991 0.00000 -0.20212 0.00000 0.00000
|
|
99 4S -0.71068 0.00000 0.39823 0.00000 0.00000
|
|
100 5S 0.05258 0.00000 0.00755 0.00000 0.00000
|
|
101 6PX 0.00000 0.01076 0.00000 -0.00506 -0.00479
|
|
102 6PY 0.00640 0.00000 0.00068 0.00000 0.00000
|
|
103 6PZ 0.00266 0.00000 -0.00063 0.00000 0.00000
|
|
104 7PX 0.00000 0.02328 0.00000 -0.00713 -0.01831
|
|
105 7PY -0.01428 0.00000 -0.03437 0.00000 0.00000
|
|
106 7PZ 0.01945 0.00000 0.02027 0.00000 0.00000
|
|
107 8PX 0.00000 -0.08938 0.00000 0.04223 0.08022
|
|
108 8PY 0.18591 0.00000 0.17688 0.00000 0.00000
|
|
109 8PZ -0.12760 0.00000 -0.10311 0.00000 0.00000
|
|
110 9PX 0.00000 -0.17489 0.00000 0.08938 0.09083
|
|
111 9PY 0.23917 0.00000 -0.10043 0.00000 0.00000
|
|
112 9PZ -0.13791 0.00000 0.02263 0.00000 0.00000
|
|
113 10D 0 0.05931 0.00000 0.01081 0.00000 0.00000
|
|
114 10D+1 0.00000 0.03619 0.00000 0.01795 0.03521
|
|
115 10D-1 0.00986 0.00000 0.08393 0.00000 0.00000
|
|
116 10D+2 -0.00887 0.00000 0.05000 0.00000 0.00000
|
|
117 10D-2 0.00000 -0.08736 0.00000 0.09501 0.01108
|
|
118 11D 0 -0.02172 0.00000 -0.00015 0.00000 0.00000
|
|
119 11D+1 0.00000 -0.01844 0.00000 -0.00965 -0.01705
|
|
120 11D-1 0.00796 0.00000 -0.02806 0.00000 0.00000
|
|
121 11D+2 0.01996 0.00000 -0.01025 0.00000 0.00000
|
|
122 11D-2 0.00000 0.04032 0.00000 -0.05065 -0.00752
|
|
123 12D 0 -0.04538 0.00000 0.00195 0.00000 0.00000
|
|
124 12D+1 0.00000 -0.03963 0.00000 -0.01247 0.00681
|
|
125 12D-1 0.07247 0.00000 0.03876 0.00000 0.00000
|
|
126 12D+2 0.02673 0.00000 0.05562 0.00000 0.00000
|
|
127 12D-2 0.00000 0.14474 0.00000 -0.05447 -0.08956
|
|
128 13F 0 0.23597 0.00000 0.18602 0.00000 0.00000
|
|
129 13F+1 0.00000 0.03274 0.00000 0.25648 -0.01215
|
|
130 13F-1 -0.29793 0.00000 0.02238 0.00000 0.00000
|
|
131 13F+2 -0.03630 0.00000 0.16276 0.00000 0.00000
|
|
132 13F-2 0.00000 -0.16310 0.00000 -0.05226 -0.20626
|
|
133 13F+3 0.00000 -0.31985 0.00000 0.27293 0.12008
|
|
134 13F-3 0.16021 0.00000 -0.10671 0.00000 0.00000
|
|
135 14F 0 -0.10479 0.00000 -0.07754 0.00000 0.00000
|
|
136 14F+1 0.00000 -0.00922 0.00000 -0.12363 0.00161
|
|
137 14F-1 0.15300 0.00000 -0.01171 0.00000 0.00000
|
|
138 14F+2 0.02810 0.00000 -0.05554 0.00000 0.00000
|
|
139 14F-2 0.00000 0.08792 0.00000 0.02939 0.09052
|
|
140 14F+3 0.00000 0.17943 0.00000 -0.13043 -0.07836
|
|
141 14F-3 -0.07920 0.00000 0.02854 0.00000 0.00000
|
|
142 15G 0 -0.08464 0.00000 0.30776 0.00000 0.00000
|
|
143 15G+1 0.00000 -0.42797 0.00000 0.39011 0.03493
|
|
144 15G-1 -0.26119 0.00000 -0.18416 0.00000 0.00000
|
|
145 15G+2 -0.26809 0.00000 -0.07771 0.00000 0.00000
|
|
146 15G-2 0.00000 -0.14466 0.00000 0.00868 -0.00218
|
|
147 15G+3 0.00000 0.09596 0.00000 -0.19108 -0.15900
|
|
148 15G-3 -0.01042 0.00000 -0.03388 0.00000 0.00000
|
|
149 15G+4 0.25946 0.00000 -0.15519 0.00000 0.00000
|
|
150 15G-4 0.00000 0.37465 0.00000 -0.20307 -0.11687
|
|
151 3 H 1S -0.01012 0.03682 -0.02126 0.00000 -0.04014
|
|
152 2S 0.06766 -0.00837 0.00483 0.00000 0.03818
|
|
153 3S -0.53991 -0.17504 0.10106 0.00000 0.02593
|
|
154 4S -0.71068 0.34487 -0.19911 0.00000 -0.02268
|
|
155 5S 0.05258 0.00654 -0.00377 0.00000 -0.02421
|
|
156 6PX 0.00554 0.00320 0.00436 0.00253 -0.00267
|
|
157 6PY -0.00320 0.00436 0.00824 0.00439 -0.00123
|
|
158 6PZ 0.00266 -0.00054 0.00031 0.00000 -0.00490
|
|
159 7PX -0.01236 -0.01996 0.02497 0.00357 0.00487
|
|
160 7PY 0.00714 0.02497 0.00887 0.00618 -0.01339
|
|
161 7PZ 0.01945 0.01756 -0.01014 0.00000 -0.01532
|
|
162 8PX 0.16100 0.11031 -0.11529 -0.02112 -0.02554
|
|
163 8PY -0.09295 -0.11529 -0.02281 -0.03658 0.06106
|
|
164 8PZ -0.12760 -0.08929 0.05155 0.00000 0.07156
|
|
165 9PX 0.20712 -0.11904 -0.03224 -0.04469 0.03078
|
|
166 9PY -0.11958 -0.03224 -0.15627 -0.07740 0.03467
|
|
167 9PZ -0.13791 0.01959 -0.01131 0.00000 0.06370
|
|
168 10D 0 0.05931 0.00936 -0.00540 0.00000 -0.03507
|
|
169 10D+1 0.00854 0.07200 -0.02067 -0.00898 0.02458
|
|
170 10D-1 -0.00493 -0.02067 0.04813 -0.01555 0.00614
|
|
171 10D+2 0.00443 -0.05948 -0.05302 -0.08228 0.01858
|
|
172 10D-2 -0.00768 0.01566 -0.05948 -0.04750 -0.02110
|
|
173 11D 0 -0.02172 -0.00013 0.00008 0.00000 0.01468
|
|
174 11D+1 0.00689 -0.02566 0.00417 0.00483 -0.01570
|
|
175 11D-1 -0.00398 0.00417 -0.02084 0.00836 -0.00078
|
|
176 11D+2 -0.00998 0.02190 0.02768 0.04386 -0.00730
|
|
177 11D-2 0.01728 0.00239 0.02190 0.02532 0.00512
|
|
178 12D 0 -0.04538 0.00169 -0.00098 0.00000 0.02182
|
|
179 12D+1 0.06276 0.01916 -0.03394 0.00623 -0.04917
|
|
180 12D-1 -0.03623 -0.03394 -0.02003 0.01080 0.03232
|
|
181 12D+2 -0.01337 0.03859 0.12246 0.04717 -0.03016
|
|
182 12D-2 0.02315 0.07790 0.03859 0.02723 -0.03731
|
|
183 13F 0 0.23597 0.16110 -0.09301 0.00000 -0.04730
|
|
184 13F+1 -0.25801 0.02497 0.00449 -0.12824 0.10780
|
|
185 13F-1 0.14896 0.00449 0.03015 -0.22212 -0.06925
|
|
186 13F+2 0.01815 -0.14110 -0.08164 0.04526 -0.13238
|
|
187 13F-2 -0.03144 0.08129 -0.14110 0.02613 0.02302
|
|
188 13F+3 0.00000 0.15993 0.27700 0.27293 -0.06004
|
|
189 13F-3 0.16021 -0.09241 0.05335 0.00000 0.07235
|
|
190 14F 0 -0.10479 -0.06715 0.03877 0.00000 0.01695
|
|
191 14F+1 0.13251 -0.01109 0.00108 0.06182 -0.05378
|
|
192 14F-1 -0.07650 0.00108 -0.00984 0.10707 0.03198
|
|
193 14F+2 -0.01405 0.06212 0.05205 -0.02545 0.06431
|
|
194 14F-2 0.02434 -0.01967 0.06212 -0.01469 -0.02087
|
|
195 14F+3 0.00000 -0.08972 -0.15539 -0.13043 0.03918
|
|
196 14F-3 -0.07920 0.02471 -0.01427 0.00000 -0.02619
|
|
197 15G 0 -0.08464 0.26653 -0.15388 0.00000 0.37465
|
|
198 15G+1 -0.22620 -0.24511 -0.10558 -0.19505 0.24212
|
|
199 15G-1 0.13060 -0.10558 -0.36702 -0.33784 -0.11962
|
|
200 15G+2 0.13405 -0.02899 -0.12793 -0.00752 0.15342
|
|
201 15G-2 -0.23218 -0.09445 -0.02899 -0.00434 -0.26790
|
|
202 15G+3 0.00000 -0.04798 -0.08311 -0.19108 0.07950
|
|
203 15G-3 -0.01042 -0.02934 0.01694 0.00000 -0.26654
|
|
204 15G+4 -0.12973 -0.09503 -0.31978 -0.17586 -0.04467
|
|
205 15G-4 -0.22470 0.21006 0.09503 0.10153 -0.19425
|
|
206 4 H 1S -0.01012 -0.03682 -0.02126 0.00000 0.04014
|
|
207 2S 0.06766 0.00837 0.00483 0.00000 -0.03818
|
|
208 3S -0.53991 0.17504 0.10106 0.00000 -0.02593
|
|
209 4S -0.71068 -0.34487 -0.19911 0.00000 0.02268
|
|
210 5S 0.05258 -0.00654 -0.00377 0.00000 0.02421
|
|
211 6PX -0.00554 0.00320 -0.00436 0.00253 -0.00267
|
|
212 6PY -0.00320 -0.00436 0.00824 -0.00439 0.00123
|
|
213 6PZ 0.00266 0.00054 0.00031 0.00000 0.00490
|
|
214 7PX 0.01236 -0.01996 -0.02497 0.00357 0.00487
|
|
215 7PY 0.00714 -0.02497 0.00887 -0.00618 0.01339
|
|
216 7PZ 0.01945 -0.01756 -0.01014 0.00000 0.01532
|
|
217 8PX -0.16100 0.11031 0.11529 -0.02112 -0.02554
|
|
218 8PY -0.09295 0.11529 -0.02281 0.03658 -0.06106
|
|
219 8PZ -0.12760 0.08929 0.05155 0.00000 -0.07156
|
|
220 9PX -0.20712 -0.11904 0.03224 -0.04469 0.03078
|
|
221 9PY -0.11958 0.03224 -0.15627 0.07740 -0.03467
|
|
222 9PZ -0.13791 -0.01959 -0.01131 0.00000 -0.06370
|
|
223 10D 0 0.05931 -0.00936 -0.00540 0.00000 0.03507
|
|
224 10D+1 -0.00854 0.07200 0.02067 -0.00898 0.02458
|
|
225 10D-1 -0.00493 0.02067 0.04813 0.01555 -0.00614
|
|
226 10D+2 0.00443 0.05948 -0.05302 0.08228 -0.01858
|
|
227 10D-2 0.00768 0.01566 0.05948 -0.04750 -0.02110
|
|
228 11D 0 -0.02172 0.00013 0.00008 0.00000 -0.01468
|
|
229 11D+1 -0.00689 -0.02566 -0.00417 0.00483 -0.01570
|
|
230 11D-1 -0.00398 -0.00417 -0.02084 -0.00836 0.00078
|
|
231 11D+2 -0.00998 -0.02190 0.02768 -0.04386 0.00730
|
|
232 11D-2 -0.01728 0.00239 -0.02190 0.02532 0.00512
|
|
233 12D 0 -0.04538 -0.00169 -0.00098 0.00000 -0.02182
|
|
234 12D+1 -0.06276 0.01916 0.03394 0.00623 -0.04917
|
|
235 12D-1 -0.03623 0.03394 -0.02003 -0.01080 -0.03232
|
|
236 12D+2 -0.01337 -0.03859 0.12246 -0.04717 0.03016
|
|
237 12D-2 -0.02315 0.07790 -0.03859 0.02723 -0.03731
|
|
238 13F 0 0.23597 -0.16110 -0.09301 0.00000 0.04730
|
|
239 13F+1 0.25801 0.02497 -0.00449 -0.12824 0.10780
|
|
240 13F-1 0.14896 -0.00449 0.03015 0.22212 0.06925
|
|
241 13F+2 0.01815 0.14110 -0.08164 -0.04526 0.13238
|
|
242 13F-2 0.03144 0.08129 0.14110 0.02613 0.02302
|
|
243 13F+3 0.00000 0.15993 -0.27700 0.27293 -0.06004
|
|
244 13F-3 0.16021 0.09241 0.05335 0.00000 -0.07235
|
|
245 14F 0 -0.10479 0.06715 0.03877 0.00000 -0.01695
|
|
246 14F+1 -0.13251 -0.01109 -0.00108 0.06182 -0.05378
|
|
247 14F-1 -0.07650 -0.00108 -0.00984 -0.10707 -0.03198
|
|
248 14F+2 -0.01405 -0.06212 0.05205 0.02545 -0.06431
|
|
249 14F-2 -0.02434 -0.01967 -0.06212 -0.01469 -0.02087
|
|
250 14F+3 0.00000 -0.08972 0.15539 -0.13043 0.03918
|
|
251 14F-3 -0.07920 -0.02471 -0.01427 0.00000 0.02619
|
|
252 15G 0 -0.08464 -0.26653 -0.15388 0.00000 -0.37465
|
|
253 15G+1 0.22620 -0.24511 0.10558 -0.19505 0.24212
|
|
254 15G-1 0.13060 0.10558 -0.36702 0.33784 0.11962
|
|
255 15G+2 0.13405 0.02899 -0.12793 0.00752 -0.15342
|
|
256 15G-2 0.23218 -0.09445 0.02899 -0.00434 -0.26790
|
|
257 15G+3 0.00000 -0.04798 0.08311 -0.19108 0.07950
|
|
258 15G-3 -0.01042 0.02934 0.01694 0.00000 0.26654
|
|
259 15G+4 -0.12973 0.09503 -0.31978 0.17586 0.04467
|
|
260 15G-4 0.22470 0.21006 -0.09503 0.10153 -0.19425
|
|
196 197 198 199 200
|
|
(E)--V (A1)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 12.69489 12.70836 12.71751 12.71751 12.72070
|
|
1 1 Si 1S 0.00000 -0.00169 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00226 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.04127 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.12605 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.14726 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -0.04724 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.03546 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 -0.11772 0.00000 0.00000
|
|
9 8PY 0.11010 0.00000 0.00000 -0.11772 0.00000
|
|
10 8PZ 0.00000 -0.01798 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 -0.20029 0.00000 0.00000
|
|
12 9PY 0.18651 0.00000 0.00000 -0.20029 0.00000
|
|
13 9PZ 0.00000 -0.03554 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 -0.25164 0.00000 0.00000
|
|
15 10PY 0.21976 0.00000 0.00000 -0.25164 0.00000
|
|
16 10PZ 0.00000 -0.04021 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.42627 0.00000 0.00000
|
|
18 11PY -0.34010 0.00000 0.00000 0.42627 0.00000
|
|
19 11PZ 0.00000 -0.00660 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 -0.33888 0.00000 0.00000
|
|
21 12PY 0.03608 0.00000 0.00000 -0.33888 0.00000
|
|
22 12PZ 0.00000 0.13226 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.01457 0.00000 0.00000
|
|
24 13PY 0.01424 0.00000 0.00000 0.01457 0.00000
|
|
25 13PZ 0.00000 -0.02528 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 -0.04174 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.10140 0.00000 0.00000
|
|
28 14D-1 -0.03870 0.00000 0.00000 0.10140 0.00000
|
|
29 14D+2 -0.07574 0.00000 0.00000 0.16629 0.00000
|
|
30 14D-2 0.00000 0.00000 0.16629 0.00000 0.00000
|
|
31 15D 0 0.00000 -0.05279 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.19115 0.00000 0.00000
|
|
33 15D-1 -0.00869 0.00000 0.00000 0.19115 0.00000
|
|
34 15D+2 -0.05303 0.00000 0.00000 0.16935 0.00000
|
|
35 15D-2 0.00000 0.00000 0.16935 0.00000 0.00000
|
|
36 16D 0 0.00000 -0.01679 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.11034 0.00000 0.00000
|
|
38 16D-1 0.04079 0.00000 0.00000 -0.11034 0.00000
|
|
39 16D+2 0.06672 0.00000 0.00000 -0.12502 0.00000
|
|
40 16D-2 0.00000 0.00000 -0.12502 0.00000 0.00000
|
|
41 17D 0 0.00000 0.02829 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.05963 0.00000 0.00000
|
|
43 17D-1 -0.02610 0.00000 0.00000 0.05963 0.00000
|
|
44 17D+2 -0.02707 0.00000 0.00000 0.06512 0.00000
|
|
45 17D-2 0.00000 0.00000 0.06512 0.00000 0.00000
|
|
46 18F 0 0.00000 -0.00981 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.03165 0.00000 0.00000
|
|
48 18F-1 0.00005 0.00000 0.00000 0.03165 0.00000
|
|
49 18F+2 0.02636 0.00000 0.00000 -0.05018 0.00000
|
|
50 18F-2 0.00000 0.00000 -0.05018 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.09154
|
|
52 18F-3 0.00000 -0.00639 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 -0.06857 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 -0.14744 0.00000 0.00000
|
|
55 19F-1 0.06595 0.00000 0.00000 -0.14744 0.00000
|
|
56 19F+2 0.15149 0.00000 0.00000 -0.26919 0.00000
|
|
57 19F-2 0.00000 0.00000 -0.26919 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.58122
|
|
59 19F-3 0.00000 -0.07323 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.02182 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.01134 0.00000 0.00000
|
|
62 20F-1 0.01923 0.00000 0.00000 -0.01134 0.00000
|
|
63 20F+2 -0.05649 0.00000 0.00000 0.08881 0.00000
|
|
64 20F-2 0.00000 0.00000 0.08881 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.08010
|
|
66 20F-3 0.00000 -0.01702 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.05263 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.09120 0.00000 0.00000
|
|
69 21G-1 0.02015 0.00000 0.00000 -0.09120 0.00000
|
|
70 21G+2 -0.05877 0.00000 0.00000 0.08646 0.00000
|
|
71 21G-2 0.00000 0.00000 0.08646 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 -0.31889
|
|
73 21G-3 0.00000 -0.02349 0.00000 0.00000 0.00000
|
|
74 21G+4 -0.06544 0.00000 0.00000 0.12375 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.12375 0.00000 0.00000
|
|
76 22G 0 0.00000 0.04424 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.06117 0.00000 0.00000
|
|
78 22G-1 -0.04123 0.00000 0.00000 0.06117 0.00000
|
|
79 22G+2 0.01653 0.00000 0.00000 -0.02812 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.02812 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.05103
|
|
82 22G-3 0.00000 -0.02008 0.00000 0.00000 0.00000
|
|
83 22G+4 -0.03646 0.00000 0.00000 -0.00216 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00216 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.03795 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.02001 0.00000 0.00000
|
|
87 23H-1 -0.01632 0.00000 0.00000 0.02001 0.00000
|
|
88 23H+2 -0.00991 0.00000 0.00000 0.00759 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00759 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.03499
|
|
91 23H-3 0.00000 0.04314 0.00000 0.00000 0.00000
|
|
92 23H+4 0.02434 0.00000 0.00000 -0.03669 0.00000
|
|
93 23H-4 0.00000 0.00000 0.03669 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.01035 0.00000 0.00000
|
|
95 23H-5 0.01379 0.00000 0.00000 0.01035 0.00000
|
|
96 2 H 1S -0.04635 -0.03238 0.00000 -0.01959 0.00000
|
|
97 2S 0.04409 0.05558 0.00000 0.04972 0.00000
|
|
98 3S 0.02994 -0.08206 0.00000 -0.06308 0.00000
|
|
99 4S -0.02619 0.04007 0.00000 0.36989 0.00000
|
|
100 5S -0.02795 -0.02132 0.00000 -0.01812 0.00000
|
|
101 6PX 0.00000 0.00000 0.00963 0.00000 -0.02500
|
|
102 6PY -0.00196 0.00090 0.00000 0.00580 0.00000
|
|
103 6PZ -0.00565 0.00074 0.00000 0.01555 0.00000
|
|
104 7PX 0.00000 0.00000 0.02105 0.00000 -0.04619
|
|
105 7PY 0.01260 -0.00090 0.00000 -0.00951 0.00000
|
|
106 7PZ -0.01769 0.01505 0.00000 0.03128 0.00000
|
|
107 8PX 0.00000 0.00000 -0.09505 0.00000 0.20851
|
|
108 8PY -0.06080 0.01065 0.00000 0.02929 0.00000
|
|
109 8PZ 0.08264 -0.07046 0.00000 -0.13964 0.00000
|
|
110 9PX 0.00000 0.00000 -0.13503 0.00000 0.25307
|
|
111 9PY 0.01076 -0.01689 0.00000 -0.11040 0.00000
|
|
112 9PZ 0.07356 -0.04302 0.00000 -0.11304 0.00000
|
|
113 10D 0 -0.04050 0.00207 0.00000 0.11294 0.00000
|
|
114 10D+1 0.00000 0.00000 0.01301 0.00000 -0.01351
|
|
115 10D-1 0.02104 0.06841 0.00000 -0.05117 0.00000
|
|
116 10D+2 -0.03183 -0.02231 0.00000 0.04963 0.00000
|
|
117 10D-2 0.00000 0.00000 -0.07131 0.00000 0.12251
|
|
118 11D 0 0.01695 -0.00115 0.00000 -0.05305 0.00000
|
|
119 11D+1 0.00000 0.00000 -0.00794 0.00000 0.00496
|
|
120 11D-1 -0.01525 -0.03292 0.00000 0.02774 0.00000
|
|
121 11D+2 0.00933 0.01273 0.00000 -0.02040 0.00000
|
|
122 11D-2 0.00000 0.00000 0.03707 0.00000 -0.05490
|
|
123 12D 0 0.02520 -0.02125 0.00000 -0.08451 0.00000
|
|
124 12D+1 0.00000 0.00000 -0.01677 0.00000 0.02441
|
|
125 12D-1 -0.06784 0.04505 0.00000 0.12167 0.00000
|
|
126 12D+2 -0.01990 -0.00170 0.00000 0.02303 0.00000
|
|
127 12D-2 0.00000 0.00000 0.11788 0.00000 -0.21391
|
|
128 13F 0 -0.05462 0.13609 0.00000 0.10897 0.00000
|
|
129 13F+1 0.00000 0.00000 0.12947 0.00000 0.15340
|
|
130 13F-1 0.14778 0.00719 0.00000 -0.41297 0.00000
|
|
131 13F+2 0.09945 0.21390 0.00000 -0.13996 0.00000
|
|
132 13F-2 0.00000 0.00000 -0.00913 0.00000 0.08336
|
|
133 13F+3 0.00000 0.00000 -0.30898 0.00000 0.37348
|
|
134 13F-3 0.08354 0.14455 0.00000 -0.12860 0.00000
|
|
135 14F 0 0.01957 -0.05565 0.00000 -0.04322 0.00000
|
|
136 14F+1 0.00000 0.00000 -0.05768 0.00000 -0.08232
|
|
137 14F-1 -0.07224 0.00395 0.00000 0.20535 0.00000
|
|
138 14F+2 -0.05800 -0.08866 0.00000 0.08670 0.00000
|
|
139 14F-2 0.00000 0.00000 0.00778 0.00000 -0.04149
|
|
140 14F+3 0.00000 0.00000 0.16895 0.00000 -0.20115
|
|
141 14F-3 -0.03024 -0.06642 0.00000 0.04268 0.00000
|
|
142 15G 0 0.43261 -0.25580 0.00000 0.00809 0.00000
|
|
143 15G+1 0.00000 0.00000 0.44866 0.00000 -0.15092
|
|
144 15G-1 0.31118 -0.20855 0.00000 -0.11609 0.00000
|
|
145 15G+2 -0.35648 0.39332 0.00000 -0.37194 0.00000
|
|
146 15G-2 0.00000 0.00000 0.07425 0.00000 -0.30855
|
|
147 15G+3 0.00000 0.00000 -0.13189 0.00000 0.29126
|
|
148 15G-3 -0.30777 0.09026 0.00000 0.04713 0.00000
|
|
149 15G+4 0.22004 -0.00560 0.00000 -0.01421 0.00000
|
|
150 15G-4 0.00000 0.00000 0.22288 0.00000 -0.08837
|
|
151 3 H 1S 0.02317 -0.03238 -0.01696 0.00979 0.00000
|
|
152 2S -0.02204 0.05558 0.04306 -0.02486 0.00000
|
|
153 3S -0.01497 -0.08206 -0.05463 0.03154 0.00000
|
|
154 4S 0.01309 0.04007 0.32034 -0.18495 0.00000
|
|
155 5S 0.01398 -0.02132 -0.01569 0.00906 0.00000
|
|
156 6PX -0.00123 0.00078 0.00676 0.00166 0.01250
|
|
157 6PY -0.00409 -0.00045 0.00166 0.00867 0.02165
|
|
158 6PZ 0.00283 0.00074 0.01347 -0.00778 0.00000
|
|
159 7PX -0.01339 -0.00078 -0.00187 0.01323 0.02309
|
|
160 7PY -0.01058 0.00045 0.01323 0.01341 0.04000
|
|
161 7PZ 0.00884 0.01505 0.02709 -0.01564 0.00000
|
|
162 8PX 0.06106 0.00922 -0.00180 -0.05384 -0.10425
|
|
163 8PY 0.04496 -0.00532 -0.05384 -0.06397 -0.18057
|
|
164 8PZ -0.04132 -0.07046 -0.12093 0.06982 0.00000
|
|
165 9PX 0.03467 -0.01463 -0.11656 -0.01066 -0.12654
|
|
166 9PY 0.07081 0.00845 -0.01066 -0.12887 -0.21917
|
|
167 9PZ -0.03678 -0.04302 -0.09789 0.05652 0.00000
|
|
168 10D 0 0.02025 0.00207 0.09781 -0.05647 0.00000
|
|
169 10D+1 0.00614 0.05925 -0.03512 0.02779 0.00676
|
|
170 10D-1 0.03166 -0.03421 0.02779 -0.00303 0.01170
|
|
171 10D+2 0.00035 0.01115 -0.05237 -0.04107 -0.10610
|
|
172 10D-2 0.01858 -0.01932 0.01940 -0.05237 -0.06126
|
|
173 11D 0 -0.00847 -0.00115 -0.04595 0.02653 0.00000
|
|
174 11D+1 -0.00078 -0.02851 0.01882 -0.01545 -0.00248
|
|
175 11D-1 -0.01660 0.01646 -0.01545 0.00098 -0.00429
|
|
176 11D+2 -0.00331 -0.00637 0.02489 0.02270 0.04755
|
|
177 11D-2 -0.00730 0.01103 -0.00603 0.02489 0.02745
|
|
178 12D 0 -0.01260 -0.02125 -0.07319 0.04226 0.00000
|
|
179 12D+1 0.03232 0.03902 0.08706 -0.05995 -0.01220
|
|
180 12D-1 -0.01185 -0.02253 -0.05995 0.01784 -0.02114
|
|
181 12D+2 -0.07214 0.00085 0.04107 0.09417 0.18525
|
|
182 12D-2 -0.03016 -0.00147 0.04675 0.04107 0.10696
|
|
183 13F 0 0.02731 0.13609 0.09437 -0.05449 0.00000
|
|
184 13F+1 -0.06925 0.00623 -0.27736 0.23488 -0.07670
|
|
185 13F-1 0.02783 -0.00360 0.23488 -0.00614 -0.13285
|
|
186 13F+2 -0.12983 -0.10695 0.05665 -0.04184 -0.07219
|
|
187 13F-2 -0.13238 0.18524 -0.10725 0.05665 -0.04168
|
|
188 13F+3 -0.10399 0.00000 0.15449 0.26758 0.37348
|
|
189 13F-3 -0.04177 0.14455 -0.11137 0.06430 0.00000
|
|
190 14F 0 -0.00979 -0.05565 -0.03743 0.02161 0.00000
|
|
191 14F+1 0.03198 0.00342 0.13960 -0.11390 0.04116
|
|
192 14F-1 -0.01685 -0.00198 -0.11390 0.00808 0.07129
|
|
193 14F+2 0.05339 0.04433 -0.03417 0.02751 0.03593
|
|
194 14F-2 0.06431 -0.07678 0.06697 -0.03417 0.02075
|
|
195 14F+3 0.06786 0.00000 -0.08448 -0.14632 -0.20115
|
|
196 14F-3 0.01512 -0.06642 0.03696 -0.02134 0.00000
|
|
197 15G 0 -0.21630 -0.25580 0.00701 -0.00405 0.00000
|
|
198 15G+1 -0.11962 -0.18061 0.02510 0.24454 0.07546
|
|
199 15G-1 0.10400 0.10428 0.24454 0.30747 0.13070
|
|
200 15G+2 -0.09075 -0.19666 0.19321 -0.03730 0.26721
|
|
201 15G-2 0.15342 0.34063 -0.26039 0.19321 0.15428
|
|
202 15G+3 0.13770 0.00000 0.06595 0.11422 0.29126
|
|
203 15G-3 0.15389 0.09026 0.04082 -0.02357 0.00000
|
|
204 15G+4 0.14266 0.00280 -0.09036 -0.17071 -0.07653
|
|
205 15G-4 0.04467 0.00485 0.06638 0.09036 0.04418
|
|
206 4 H 1S 0.02317 -0.03238 0.01696 0.00979 0.00000
|
|
207 2S -0.02204 0.05558 -0.04306 -0.02486 0.00000
|
|
208 3S -0.01497 -0.08206 0.05463 0.03154 0.00000
|
|
209 4S 0.01309 0.04007 -0.32034 -0.18495 0.00000
|
|
210 5S 0.01398 -0.02132 0.01569 0.00906 0.00000
|
|
211 6PX 0.00123 -0.00078 0.00676 -0.00166 0.01250
|
|
212 6PY -0.00409 -0.00045 -0.00166 0.00867 -0.02165
|
|
213 6PZ 0.00283 0.00074 -0.01347 -0.00778 0.00000
|
|
214 7PX 0.01339 0.00078 -0.00187 -0.01323 0.02309
|
|
215 7PY -0.01058 0.00045 -0.01323 0.01341 -0.04000
|
|
216 7PZ 0.00884 0.01505 -0.02709 -0.01564 0.00000
|
|
217 8PX -0.06106 -0.00922 -0.00180 0.05384 -0.10425
|
|
218 8PY 0.04496 -0.00532 0.05384 -0.06397 0.18057
|
|
219 8PZ -0.04132 -0.07046 0.12093 0.06982 0.00000
|
|
220 9PX -0.03467 0.01463 -0.11656 0.01066 -0.12654
|
|
221 9PY 0.07081 0.00845 0.01066 -0.12887 0.21917
|
|
222 9PZ -0.03678 -0.04302 0.09789 0.05652 0.00000
|
|
223 10D 0 0.02025 0.00207 -0.09781 -0.05647 0.00000
|
|
224 10D+1 -0.00614 -0.05925 -0.03512 -0.02779 0.00676
|
|
225 10D-1 0.03166 -0.03421 -0.02779 -0.00303 -0.01170
|
|
226 10D+2 0.00035 0.01115 0.05237 -0.04107 0.10610
|
|
227 10D-2 -0.01858 0.01932 0.01940 0.05237 -0.06126
|
|
228 11D 0 -0.00847 -0.00115 0.04595 0.02653 0.00000
|
|
229 11D+1 0.00078 0.02851 0.01882 0.01545 -0.00248
|
|
230 11D-1 -0.01660 0.01646 0.01545 0.00098 0.00429
|
|
231 11D+2 -0.00331 -0.00637 -0.02489 0.02270 -0.04755
|
|
232 11D-2 0.00730 -0.01103 -0.00603 -0.02489 0.02745
|
|
233 12D 0 -0.01260 -0.02125 0.07319 0.04226 0.00000
|
|
234 12D+1 -0.03232 -0.03902 0.08706 0.05995 -0.01220
|
|
235 12D-1 -0.01185 -0.02253 0.05995 0.01784 0.02114
|
|
236 12D+2 -0.07214 0.00085 -0.04107 0.09417 -0.18525
|
|
237 12D-2 0.03016 0.00147 0.04675 -0.04107 0.10696
|
|
238 13F 0 0.02731 0.13609 -0.09437 -0.05449 0.00000
|
|
239 13F+1 0.06925 -0.00623 -0.27736 -0.23488 -0.07670
|
|
240 13F-1 0.02783 -0.00360 -0.23488 -0.00614 0.13285
|
|
241 13F+2 -0.12983 -0.10695 -0.05665 -0.04184 0.07219
|
|
242 13F-2 0.13238 -0.18524 -0.10725 -0.05665 -0.04168
|
|
243 13F+3 0.10399 0.00000 0.15449 -0.26758 0.37348
|
|
244 13F-3 -0.04177 0.14455 0.11137 0.06430 0.00000
|
|
245 14F 0 -0.00979 -0.05565 0.03743 0.02161 0.00000
|
|
246 14F+1 -0.03198 -0.00342 0.13960 0.11390 0.04116
|
|
247 14F-1 -0.01685 -0.00198 0.11390 0.00808 -0.07129
|
|
248 14F+2 0.05339 0.04433 0.03417 0.02751 -0.03593
|
|
249 14F-2 -0.06431 0.07678 0.06697 0.03417 0.02075
|
|
250 14F+3 -0.06786 0.00000 -0.08448 0.14632 -0.20115
|
|
251 14F-3 0.01512 -0.06642 -0.03696 -0.02134 0.00000
|
|
252 15G 0 -0.21630 -0.25580 -0.00701 -0.00405 0.00000
|
|
253 15G+1 0.11962 0.18061 0.02510 -0.24454 0.07546
|
|
254 15G-1 0.10400 0.10428 -0.24454 0.30747 -0.13070
|
|
255 15G+2 -0.09075 -0.19666 -0.19321 -0.03730 -0.26721
|
|
256 15G-2 -0.15342 -0.34063 -0.26039 -0.19321 0.15428
|
|
257 15G+3 -0.13770 0.00000 0.06595 -0.11422 0.29126
|
|
258 15G-3 0.15389 0.09026 -0.04082 -0.02357 0.00000
|
|
259 15G+4 0.14266 0.00280 0.09036 -0.17071 0.07653
|
|
260 15G-4 -0.04467 -0.00485 0.06638 -0.09036 0.04418
|
|
201 202 203 204 205
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 12.73039 12.73351 12.73351 12.76217 12.76217
|
|
1 1 Si 1S 0.00670 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.01356 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.10823 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.27406 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.46770 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.59822 0.00000 0.00000 0.00000 0.00000
|
|
7 7S -0.00629 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.11744 0.00000 -0.00075 0.00000
|
|
9 8PY 0.00000 0.00000 -0.11744 0.00000 -0.00075
|
|
10 8PZ 0.04173 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 -0.17905 0.00000 0.02025 0.00000
|
|
12 9PY 0.00000 0.00000 -0.17905 0.00000 0.02025
|
|
13 9PZ 0.07596 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 -0.10700 0.00000 0.15346 0.00000
|
|
15 10PY 0.00000 0.00000 -0.10700 0.00000 0.15346
|
|
16 10PZ 0.05994 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.08708 0.00000 -0.39622 0.00000
|
|
18 11PY 0.00000 0.00000 0.08708 0.00000 -0.39622
|
|
19 11PZ 0.06132 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 -0.02794 0.00000 0.11820 0.00000
|
|
21 12PY 0.00000 0.00000 -0.02794 0.00000 0.11820
|
|
22 12PZ -0.26108 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.04673 0.00000 0.01953 0.00000
|
|
24 13PY 0.00000 0.00000 0.04673 0.00000 0.01953
|
|
25 13PZ 0.03896 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 -0.00271 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.04487 0.00000 0.00318 0.00000
|
|
28 14D-1 0.00000 0.00000 0.04487 0.00000 0.00318
|
|
29 14D+2 0.00000 0.00000 -0.10673 0.00000 -0.05207
|
|
30 14D-2 0.00000 -0.10673 0.00000 -0.05207 0.00000
|
|
31 15D 0 -0.02531 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.11290 0.00000 0.26156 0.00000
|
|
33 15D-1 0.00000 0.00000 0.11290 0.00000 0.26156
|
|
34 15D+2 0.00000 0.00000 -0.03611 0.00000 0.39686
|
|
35 15D-2 0.00000 -0.03611 0.00000 0.39686 0.00000
|
|
36 16D 0 0.08403 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.00275 0.00000 0.00865 0.00000
|
|
38 16D-1 0.00000 0.00000 -0.00275 0.00000 0.00865
|
|
39 16D+2 0.00000 0.00000 -0.02462 0.00000 -0.00163
|
|
40 16D-2 0.00000 -0.02462 0.00000 -0.00163 0.00000
|
|
41 17D 0 -0.07276 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.02879 0.00000 -0.00936 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.02879 0.00000 -0.00936
|
|
44 17D+2 0.00000 0.00000 0.02875 0.00000 -0.05112
|
|
45 17D-2 0.00000 0.02875 0.00000 -0.05112 0.00000
|
|
46 18F 0 0.03937 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 -0.02973 0.00000 -0.04444 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.02973 0.00000 -0.04444
|
|
49 18F+2 0.00000 0.00000 0.00495 0.00000 0.00568
|
|
50 18F-2 0.00000 0.00495 0.00000 0.00568 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -0.00252 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.08623 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 -0.09772 0.00000 -0.06945 0.00000
|
|
55 19F-1 0.00000 0.00000 -0.09772 0.00000 -0.06945
|
|
56 19F+2 0.00000 0.00000 -0.13599 0.00000 -0.37710
|
|
57 19F-2 0.00000 -0.13599 0.00000 -0.37710 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.05161 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 -0.04421 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 -0.00404 0.00000 0.03866 0.00000
|
|
62 20F-1 0.00000 0.00000 -0.00404 0.00000 0.03866
|
|
63 20F+2 0.00000 0.00000 0.04834 0.00000 0.02705
|
|
64 20F-2 0.00000 0.04834 0.00000 0.02705 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.09501 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 -0.04269 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.03864 0.00000 0.04038 0.00000
|
|
69 21G-1 0.00000 0.00000 0.03864 0.00000 0.04038
|
|
70 21G+2 0.00000 0.00000 0.15240 0.00000 0.16643
|
|
71 21G-2 0.00000 0.15240 0.00000 0.16643 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.02342 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 -0.16917 0.00000 -0.03122
|
|
75 21G-4 0.00000 0.16917 0.00000 0.03122 0.00000
|
|
76 22G 0 -0.09040 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.06305 0.00000 -0.05915 0.00000
|
|
78 22G-1 0.00000 0.00000 -0.06305 0.00000 -0.05915
|
|
79 22G+2 0.00000 0.00000 -0.00055 0.00000 -0.10402
|
|
80 22G-2 0.00000 -0.00055 0.00000 -0.10402 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00136 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.05037 0.00000 0.02694
|
|
84 22G-4 0.00000 -0.05037 0.00000 -0.02694 0.00000
|
|
85 23H 0 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.08860 0.00000 -0.02900 0.00000
|
|
87 23H-1 0.00000 0.00000 0.08860 0.00000 -0.02900
|
|
88 23H+2 0.00000 0.00000 -0.04066 0.00000 0.04785
|
|
89 23H-2 0.00000 -0.04066 0.00000 0.04785 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 -0.09497 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.05941 0.00000 -0.02004
|
|
93 23H-4 0.00000 -0.05941 0.00000 0.02004 0.00000
|
|
94 23H+5 0.00000 -0.06605 0.00000 0.10329 0.00000
|
|
95 23H-5 0.00000 0.00000 0.06605 0.00000 -0.10329
|
|
96 2 H 1S 0.01329 0.00000 0.06600 0.00000 0.04395
|
|
97 2S -0.04310 0.00000 -0.10769 0.00000 -0.13191
|
|
98 3S 0.05224 0.00000 0.18334 0.00000 0.52934
|
|
99 4S -0.19860 0.00000 -0.18896 0.00000 -0.15236
|
|
100 5S 0.01910 0.00000 -0.00946 0.00000 0.00743
|
|
101 6PX 0.00000 0.00527 0.00000 0.00374 0.00000
|
|
102 6PY -0.00136 0.00000 -0.00186 0.00000 0.00241
|
|
103 6PZ 0.00520 0.00000 0.00013 0.00000 0.01824
|
|
104 7PX 0.00000 -0.01171 0.00000 0.02823 0.00000
|
|
105 7PY 0.01535 0.00000 0.01504 0.00000 0.04038
|
|
106 7PZ -0.02093 0.00000 0.02201 0.00000 0.00379
|
|
107 8PX 0.00000 0.09424 0.00000 -0.13704 0.00000
|
|
108 8PY -0.03853 0.00000 -0.06915 0.00000 -0.28738
|
|
109 8PZ 0.09235 0.00000 -0.11883 0.00000 0.02546
|
|
110 9PX 0.00000 0.04955 0.00000 -0.05037 0.00000
|
|
111 9PY 0.07697 0.00000 0.03239 0.00000 -0.05384
|
|
112 9PZ -0.00090 0.00000 -0.10893 0.00000 -0.16798
|
|
113 10D 0 0.02221 0.00000 -0.12175 0.00000 0.00774
|
|
114 10D+1 0.00000 -0.03605 0.00000 -0.12788 0.00000
|
|
115 10D-1 -0.14158 0.00000 0.03120 0.00000 -0.17511
|
|
116 10D+2 -0.00236 0.00000 0.01094 0.00000 0.02203
|
|
117 10D-2 0.00000 -0.09590 0.00000 0.05223 0.00000
|
|
118 11D 0 -0.00890 0.00000 0.05366 0.00000 -0.00780
|
|
119 11D+1 0.00000 0.01882 0.00000 0.06068 0.00000
|
|
120 11D-1 0.06449 0.00000 -0.00749 0.00000 0.06281
|
|
121 11D+2 0.00067 0.00000 -0.00691 0.00000 -0.02890
|
|
122 11D-2 0.00000 0.03075 0.00000 -0.01987 0.00000
|
|
123 12D 0 0.00839 0.00000 0.00897 0.00000 -0.03717
|
|
124 12D+1 0.00000 0.06468 0.00000 0.03066 0.00000
|
|
125 12D-1 -0.04319 0.00000 0.10487 0.00000 0.07564
|
|
126 12D+2 -0.01398 0.00000 -0.05527 0.00000 -0.10764
|
|
127 12D-2 0.00000 -0.00655 0.00000 0.12130 0.00000
|
|
128 13F 0 -0.06854 0.00000 -0.23927 0.00000 -0.15996
|
|
129 13F+1 0.00000 -0.20904 0.00000 -0.16869 0.00000
|
|
130 13F-1 -0.13120 0.00000 0.33412 0.00000 -0.09024
|
|
131 13F+2 -0.44537 0.00000 0.13040 0.00000 -0.40479
|
|
132 13F-2 0.00000 0.08275 0.00000 0.40277 0.00000
|
|
133 13F+3 0.00000 -0.25833 0.00000 0.06020 0.00000
|
|
134 13F-3 -0.08404 0.00000 -0.13344 0.00000 -0.13433
|
|
135 14F 0 0.01958 0.00000 0.12882 0.00000 0.07529
|
|
136 14F+1 0.00000 0.10368 0.00000 0.08957 0.00000
|
|
137 14F-1 0.05452 0.00000 -0.14348 0.00000 0.04208
|
|
138 14F+2 0.18998 0.00000 -0.04439 0.00000 0.18351
|
|
139 14F-2 0.00000 -0.05239 0.00000 -0.18708 0.00000
|
|
140 14F+3 0.00000 0.11745 0.00000 0.00578 0.00000
|
|
141 14F-3 0.04430 0.00000 0.07948 0.00000 0.08788
|
|
142 15G 0 -0.36775 0.00000 0.15003 0.00000 0.06351
|
|
143 15G+1 0.00000 0.19253 0.00000 -0.17263 0.00000
|
|
144 15G-1 0.11498 0.00000 0.13745 0.00000 0.27331
|
|
145 15G+2 0.01149 0.00000 0.21519 0.00000 -0.26649
|
|
146 15G-2 0.00000 0.45586 0.00000 0.08392 0.00000
|
|
147 15G+3 0.00000 -0.10190 0.00000 0.40260 0.00000
|
|
148 15G-3 0.12466 0.00000 -0.02954 0.00000 0.05350
|
|
149 15G+4 -0.05411 0.00000 -0.24159 0.00000 -0.08182
|
|
150 15G-4 0.00000 0.17933 0.00000 0.07630 0.00000
|
|
151 3 H 1S 0.01329 0.05716 -0.03300 0.03806 -0.02197
|
|
152 2S -0.04310 -0.09326 0.05384 -0.11424 0.06595
|
|
153 3S 0.05224 0.15878 -0.09167 0.45843 -0.26467
|
|
154 4S -0.19860 -0.16365 0.09448 -0.13195 0.07618
|
|
155 5S 0.01910 -0.00819 0.00473 0.00643 -0.00371
|
|
156 6PX -0.00118 -0.00008 0.00309 0.00274 0.00057
|
|
157 6PY 0.00068 0.00309 0.00349 0.00057 0.00340
|
|
158 6PZ 0.00520 0.00011 -0.00006 0.01579 -0.00912
|
|
159 7PX 0.01329 0.00835 -0.01158 0.03734 -0.00526
|
|
160 7PY -0.00768 -0.01158 -0.00502 -0.00526 0.03126
|
|
161 7PZ -0.02093 0.01906 -0.01100 0.00328 -0.00190
|
|
162 8PX -0.03337 -0.02830 0.07075 -0.24980 0.06510
|
|
163 8PY 0.01927 0.07075 0.05339 0.06510 -0.17463
|
|
164 8PZ 0.09235 -0.10291 0.05942 0.02205 -0.01273
|
|
165 9PX 0.06666 0.03668 0.00743 -0.05297 0.00150
|
|
166 9PY -0.03849 0.00743 0.04526 0.00150 -0.05124
|
|
167 9PZ -0.00090 -0.09434 0.05447 -0.14547 0.08399
|
|
168 10D 0 0.02221 -0.10544 0.06087 0.00671 -0.00387
|
|
169 10D+1 -0.12262 0.01439 -0.02912 -0.16330 0.02045
|
|
170 10D-1 0.07079 -0.02912 -0.01923 0.02045 -0.13969
|
|
171 10D+2 0.00118 -0.04626 -0.06919 0.01308 0.04468
|
|
172 10D-2 -0.00204 -0.01577 -0.04626 0.02958 0.01308
|
|
173 11D 0 -0.00890 0.04647 -0.02683 -0.00675 0.00390
|
|
174 11D+1 0.05585 -0.00091 0.01140 0.06228 -0.00092
|
|
175 11D-1 -0.03224 0.01140 0.01224 -0.00092 0.06121
|
|
176 11D+2 -0.00034 0.01631 0.02134 0.00391 -0.02213
|
|
177 11D-2 0.00058 0.00250 0.01631 -0.02664 0.00391
|
|
178 12D 0 0.00839 0.00777 -0.00448 -0.03219 0.01859
|
|
179 12D+1 -0.03741 0.09482 -0.01740 0.06439 -0.01948
|
|
180 12D-1 0.02160 -0.01740 0.07473 -0.01948 0.04190
|
|
181 12D+2 0.00699 0.02110 -0.01873 0.09913 0.06406
|
|
182 12D-2 -0.01211 -0.04309 0.02110 -0.05041 0.09913
|
|
183 13F 0 -0.06854 -0.20721 0.11964 -0.13853 0.07998
|
|
184 13F+1 -0.11363 0.19833 -0.23520 -0.10985 -0.03397
|
|
185 13F-1 0.06560 -0.23520 -0.07325 -0.03397 -0.14908
|
|
186 13F+2 0.22268 -0.02063 0.09466 0.34969 0.20088
|
|
187 13F-2 -0.38570 0.11848 -0.02063 -0.20290 0.34969
|
|
188 13F+3 0.00000 0.12917 0.22372 -0.03010 -0.05213
|
|
189 13F-3 -0.08404 -0.11556 0.06672 -0.11634 0.06717
|
|
190 14F 0 0.01958 0.11156 -0.06441 0.06520 -0.03764
|
|
191 14F+1 0.04722 -0.08169 0.10703 0.05395 0.02056
|
|
192 14F-1 -0.02726 0.10703 0.04189 0.02056 0.07770
|
|
193 14F+2 -0.09499 -0.00346 -0.05039 -0.16047 -0.09443
|
|
194 14F-2 0.16453 -0.04639 -0.00346 0.09086 -0.16047
|
|
195 14F+3 0.00000 -0.05872 -0.10171 -0.00289 -0.00501
|
|
196 14F-3 0.04430 0.06883 -0.03974 0.07611 -0.04394
|
|
197 15G 0 -0.36775 0.12993 -0.07501 0.05500 -0.03176
|
|
198 15G+1 0.09958 0.15122 0.02385 0.16182 -0.19310
|
|
199 15G-1 -0.05749 0.02385 0.17876 -0.19310 -0.06115
|
|
200 15G+2 -0.00575 0.10421 0.39569 0.15173 -0.00368
|
|
201 15G-2 0.00995 0.27536 0.10421 -0.17889 0.15173
|
|
202 15G+3 0.00000 0.05095 0.08825 -0.20130 -0.34866
|
|
203 15G-3 0.12466 -0.02558 0.01477 0.04634 -0.02675
|
|
204 15G+4 0.02705 0.02696 -0.19490 0.00239 -0.07768
|
|
205 15G-4 0.04686 0.22603 -0.02696 0.08044 -0.00239
|
|
206 4 H 1S 0.01329 -0.05716 -0.03300 -0.03806 -0.02197
|
|
207 2S -0.04310 0.09326 0.05384 0.11424 0.06595
|
|
208 3S 0.05224 -0.15878 -0.09167 -0.45843 -0.26467
|
|
209 4S -0.19860 0.16365 0.09448 0.13195 0.07618
|
|
210 5S 0.01910 0.00819 0.00473 -0.00643 -0.00371
|
|
211 6PX 0.00118 -0.00008 -0.00309 0.00274 -0.00057
|
|
212 6PY 0.00068 -0.00309 0.00349 -0.00057 0.00340
|
|
213 6PZ 0.00520 -0.00011 -0.00006 -0.01579 -0.00912
|
|
214 7PX -0.01329 0.00835 0.01158 0.03734 0.00526
|
|
215 7PY -0.00768 0.01158 -0.00502 0.00526 0.03126
|
|
216 7PZ -0.02093 -0.01906 -0.01100 -0.00328 -0.00190
|
|
217 8PX 0.03337 -0.02830 -0.07075 -0.24980 -0.06510
|
|
218 8PY 0.01927 -0.07075 0.05339 -0.06510 -0.17463
|
|
219 8PZ 0.09235 0.10291 0.05942 -0.02205 -0.01273
|
|
220 9PX -0.06666 0.03668 -0.00743 -0.05297 -0.00150
|
|
221 9PY -0.03849 -0.00743 0.04526 -0.00150 -0.05124
|
|
222 9PZ -0.00090 0.09434 0.05447 0.14547 0.08399
|
|
223 10D 0 0.02221 0.10544 0.06087 -0.00671 -0.00387
|
|
224 10D+1 0.12262 0.01439 0.02912 -0.16330 -0.02045
|
|
225 10D-1 0.07079 0.02912 -0.01923 -0.02045 -0.13969
|
|
226 10D+2 0.00118 0.04626 -0.06919 -0.01308 0.04468
|
|
227 10D-2 0.00204 -0.01577 0.04626 0.02958 -0.01308
|
|
228 11D 0 -0.00890 -0.04647 -0.02683 0.00675 0.00390
|
|
229 11D+1 -0.05585 -0.00091 -0.01140 0.06228 0.00092
|
|
230 11D-1 -0.03224 -0.01140 0.01224 0.00092 0.06121
|
|
231 11D+2 -0.00034 -0.01631 0.02134 -0.00391 -0.02213
|
|
232 11D-2 -0.00058 0.00250 -0.01631 -0.02664 -0.00391
|
|
233 12D 0 0.00839 -0.00777 -0.00448 0.03219 0.01859
|
|
234 12D+1 0.03741 0.09482 0.01740 0.06439 0.01948
|
|
235 12D-1 0.02160 0.01740 0.07473 0.01948 0.04190
|
|
236 12D+2 0.00699 -0.02110 -0.01873 -0.09913 0.06406
|
|
237 12D-2 0.01211 -0.04309 -0.02110 -0.05041 -0.09913
|
|
238 13F 0 -0.06854 0.20721 0.11964 0.13853 0.07998
|
|
239 13F+1 0.11363 0.19833 0.23520 -0.10985 0.03397
|
|
240 13F-1 0.06560 0.23520 -0.07325 0.03397 -0.14908
|
|
241 13F+2 0.22268 0.02063 0.09466 -0.34969 0.20088
|
|
242 13F-2 0.38570 0.11848 0.02063 -0.20290 -0.34969
|
|
243 13F+3 0.00000 0.12917 -0.22372 -0.03010 0.05213
|
|
244 13F-3 -0.08404 0.11556 0.06672 0.11634 0.06717
|
|
245 14F 0 0.01958 -0.11156 -0.06441 -0.06520 -0.03764
|
|
246 14F+1 -0.04722 -0.08169 -0.10703 0.05395 -0.02056
|
|
247 14F-1 -0.02726 -0.10703 0.04189 -0.02056 0.07770
|
|
248 14F+2 -0.09499 0.00346 -0.05039 0.16047 -0.09443
|
|
249 14F-2 -0.16453 -0.04639 0.00346 0.09086 0.16047
|
|
250 14F+3 0.00000 -0.05872 0.10171 -0.00289 0.00501
|
|
251 14F-3 0.04430 -0.06883 -0.03974 -0.07611 -0.04394
|
|
252 15G 0 -0.36775 -0.12993 -0.07501 -0.05500 -0.03176
|
|
253 15G+1 -0.09958 0.15122 -0.02385 0.16182 0.19310
|
|
254 15G-1 -0.05749 -0.02385 0.17876 0.19310 -0.06115
|
|
255 15G+2 -0.00575 -0.10421 0.39569 -0.15173 -0.00368
|
|
256 15G-2 -0.00995 0.27536 -0.10421 -0.17889 -0.15173
|
|
257 15G+3 0.00000 0.05095 -0.08825 -0.20130 0.34866
|
|
258 15G-3 0.12466 0.02558 0.01477 -0.04634 -0.02675
|
|
259 15G+4 0.02705 -0.02696 -0.19490 -0.00239 -0.07768
|
|
260 15G-4 -0.04686 0.22603 0.02696 0.08044 0.00239
|
|
206 207 208 209 210
|
|
(A2)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 12.77568 12.84780 12.84780 12.85377 12.89807
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 -0.02173 -0.00466
|
|
2 2S 0.00000 0.00000 0.00000 -0.04640 0.03381
|
|
3 3S 0.00000 0.00000 0.00000 -0.37378 -0.17788
|
|
4 4S 0.00000 0.00000 0.00000 -1.08603 -0.57884
|
|
5 5S 0.00000 0.00000 0.00000 1.08075 -0.12369
|
|
6 6S 0.00000 0.00000 0.00000 2.57060 2.54301
|
|
7 7S 0.00000 0.00000 0.00000 -0.36535 -0.09515
|
|
8 8PX 0.00000 0.00000 -0.12012 0.00000 0.00000
|
|
9 8PY 0.00000 -0.12012 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.41827 -0.21972
|
|
11 9PX 0.00000 0.00000 -0.30443 0.00000 0.00000
|
|
12 9PY 0.00000 -0.30443 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.71535 -0.32232
|
|
14 10PX 0.00000 0.00000 -0.91487 0.00000 0.00000
|
|
15 10PY 0.00000 -0.91487 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.81012 -0.10916
|
|
17 11PX 0.00000 0.00000 2.23385 0.00000 0.00000
|
|
18 11PY 0.00000 2.23385 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 -1.17120 -0.14138
|
|
20 12PX 0.00000 0.00000 0.70223 0.00000 0.00000
|
|
21 12PY 0.00000 0.70223 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 -0.49153 -0.51704
|
|
23 13PX 0.00000 0.00000 -0.12271 0.00000 0.00000
|
|
24 13PY 0.00000 -0.12271 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.04304 0.08006
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00061 -0.19168
|
|
27 14D+1 0.00000 0.00000 -0.04397 0.00000 0.00000
|
|
28 14D-1 0.00000 -0.04397 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 -0.08108 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 -0.08108 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 -0.16266 -0.50750
|
|
32 15D+1 0.00000 0.00000 -0.83397 0.00000 0.00000
|
|
33 15D-1 0.00000 -0.83397 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 -1.39803 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 -1.39803 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.19883 0.05236
|
|
37 16D+1 0.00000 0.00000 -0.09269 0.00000 0.00000
|
|
38 16D-1 0.00000 -0.09269 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 -0.12233 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 -0.12233 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.10762 0.00697
|
|
42 17D+1 0.00000 0.00000 0.11082 0.00000 0.00000
|
|
43 17D-1 0.00000 0.11082 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.15170 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.15170 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.01194 0.08278
|
|
47 18F+1 0.00000 0.00000 0.02084 0.00000 0.00000
|
|
48 18F-1 0.00000 0.02084 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 -0.00617 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 -0.00617 0.00000 0.00000
|
|
51 18F+3 0.15847 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.07557 -0.19246
|
|
53 19F 0 0.00000 0.00000 0.00000 0.22694 0.09849
|
|
54 19F+1 0.00000 0.00000 -0.11164 0.00000 0.00000
|
|
55 19F-1 0.00000 -0.11164 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.43777 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.43777 0.00000 0.00000
|
|
58 19F+3 -0.00369 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00159 -0.23915
|
|
60 20F 0 0.00000 0.00000 0.00000 0.16105 0.07082
|
|
61 20F+1 0.00000 0.00000 -0.12601 0.00000 0.00000
|
|
62 20F-1 0.00000 -0.12601 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.19166 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.19166 0.00000 0.00000
|
|
65 20F+3 0.02016 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 -0.34855 -0.08460
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.14939 0.08997
|
|
68 21G+1 0.00000 0.00000 0.05320 0.00000 0.00000
|
|
69 21G-1 0.00000 0.05320 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.02293 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.02293 0.00000 0.00000
|
|
72 21G+3 -0.15900 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 -0.14103 0.11818
|
|
74 21G+4 0.00000 -0.12324 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.12324 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 -0.02470 -0.01333
|
|
77 22G+1 0.00000 0.00000 0.22377 0.00000 0.00000
|
|
78 22G-1 0.00000 0.22377 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.04190 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.04190 0.00000 0.00000
|
|
81 22G+3 0.00578 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.31367 0.11626
|
|
83 22G+4 0.00000 0.28658 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.28658 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 -0.03719 -0.01700
|
|
86 23H+1 0.00000 0.00000 -0.05910 0.00000 0.00000
|
|
87 23H-1 0.00000 -0.05910 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 -0.10312 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.10312 0.00000 0.00000
|
|
90 23H+3 -0.07292 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.04394 -0.10151
|
|
92 23H+4 0.00000 -0.06132 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.06132 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.10372 0.00000 0.00000
|
|
95 23H-5 0.00000 0.10372 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 -0.04895 0.00000 0.18537 -0.11024
|
|
97 2S 0.00000 0.36482 0.00000 -0.15456 0.25224
|
|
98 3S 0.00000 -1.57293 0.00000 -0.07116 -0.61660
|
|
99 4S 0.00000 -0.95265 0.00000 -1.13443 -0.67702
|
|
100 5S 0.00000 0.10272 0.00000 0.17406 0.04929
|
|
101 6PX -0.00060 0.00000 -0.01784 0.00000 0.00000
|
|
102 6PY 0.00000 0.02292 0.00000 0.01829 0.01794
|
|
103 6PZ 0.00000 -0.01329 0.00000 -0.01228 0.00821
|
|
104 7PX -0.00716 0.00000 -0.01551 0.00000 0.00000
|
|
105 7PY 0.00000 -0.16563 0.00000 -0.08394 -0.04429
|
|
106 7PZ 0.00000 0.04119 0.00000 -0.00010 0.01061
|
|
107 8PX 0.03644 0.00000 0.11039 0.00000 0.00000
|
|
108 8PY 0.00000 1.01930 0.00000 0.37558 0.24422
|
|
109 8PZ 0.00000 -0.25942 0.00000 -0.01615 -0.04872
|
|
110 9PX 0.11421 0.00000 0.11001 0.00000 0.00000
|
|
111 9PY 0.00000 0.59642 0.00000 0.58438 0.25672
|
|
112 9PZ 0.00000 -0.14311 0.00000 -0.01243 -0.17181
|
|
113 10D 0 0.00000 0.05935 0.00000 0.03980 0.09574
|
|
114 10D+1 0.06585 0.00000 -0.05937 0.00000 0.00000
|
|
115 10D-1 0.00000 0.15133 0.00000 0.07590 -0.06543
|
|
116 10D+2 0.00000 0.25500 0.00000 0.15361 0.14468
|
|
117 10D-2 0.01181 0.00000 0.11843 0.00000 0.00000
|
|
118 11D 0 0.00000 0.00500 0.00000 -0.00852 -0.03685
|
|
119 11D+1 -0.03498 0.00000 0.03064 0.00000 0.00000
|
|
120 11D-1 0.00000 -0.02930 0.00000 -0.02328 0.03481
|
|
121 11D+2 0.00000 -0.05335 0.00000 -0.05216 -0.05959
|
|
122 11D-2 -0.00510 0.00000 -0.05825 0.00000 0.00000
|
|
123 12D 0 0.00000 0.19508 0.00000 0.18017 0.01636
|
|
124 12D+1 -0.00273 0.00000 0.06042 0.00000 0.00000
|
|
125 12D-1 0.00000 0.17173 0.00000 0.00899 0.07148
|
|
126 12D+2 0.00000 0.31262 0.00000 0.21887 0.06269
|
|
127 12D-2 -0.03801 0.00000 -0.07761 0.00000 0.00000
|
|
128 13F 0 0.00000 0.23612 0.00000 0.32872 -0.24696
|
|
129 13F+1 0.41108 0.00000 0.00970 0.00000 0.00000
|
|
130 13F-1 0.00000 -0.06538 0.00000 -0.06956 -0.29219
|
|
131 13F+2 0.00000 0.30973 0.00000 -0.02136 0.22344
|
|
132 13F-2 -0.14639 0.00000 0.09427 0.00000 0.00000
|
|
133 13F+3 -0.03926 0.00000 0.28376 0.00000 0.00000
|
|
134 13F-3 0.00000 -0.52934 0.00000 -0.34329 -0.23984
|
|
135 14F 0 0.00000 -0.07063 0.00000 -0.15141 0.13987
|
|
136 14F+1 -0.20050 0.00000 0.00313 0.00000 0.00000
|
|
137 14F-1 0.00000 -0.01154 0.00000 -0.02529 0.13441
|
|
138 14F+2 0.00000 -0.08762 0.00000 0.03081 -0.11093
|
|
139 14F-2 0.06518 0.00000 -0.05015 0.00000 0.00000
|
|
140 14F+3 0.01891 0.00000 -0.12521 0.00000 0.00000
|
|
141 14F-3 0.00000 0.18231 0.00000 0.11384 0.09743
|
|
142 15G 0 0.00000 -0.14630 0.00000 -0.03732 0.03924
|
|
143 15G+1 -0.35606 0.00000 0.04265 0.00000 0.00000
|
|
144 15G-1 0.00000 -0.06399 0.00000 -0.11090 -0.14531
|
|
145 15G+2 0.00000 -0.05750 0.00000 -0.01199 -0.07723
|
|
146 15G-2 0.13611 0.00000 0.09696 0.00000 0.00000
|
|
147 15G+3 -0.17584 0.00000 0.13497 0.00000 0.00000
|
|
148 15G-3 0.00000 -0.40876 0.00000 -0.23575 0.29538
|
|
149 15G+4 0.00000 -0.14629 0.00000 -0.27076 -0.15743
|
|
150 15G-4 -0.15877 0.00000 -0.07851 0.00000 0.00000
|
|
151 3 H 1S 0.00000 0.02447 -0.04239 0.18537 -0.11024
|
|
152 2S 0.00000 -0.18241 0.31595 -0.15456 0.25224
|
|
153 3S 0.00000 0.78646 -1.36219 -0.07116 -0.61660
|
|
154 4S 0.00000 0.47632 -0.82502 -1.13443 -0.67702
|
|
155 5S 0.00000 -0.05136 0.08896 0.17406 0.04929
|
|
156 6PX 0.00030 -0.01765 0.01273 0.01584 0.01553
|
|
157 6PY 0.00052 -0.00765 -0.01765 -0.00915 -0.00897
|
|
158 6PZ 0.00000 0.00664 -0.01151 -0.01228 0.00821
|
|
159 7PX 0.00358 0.06501 -0.12810 -0.07270 -0.03836
|
|
160 7PY 0.00620 -0.05304 0.06501 0.04197 0.02214
|
|
161 7PZ 0.00000 -0.02059 0.03567 -0.00010 0.01061
|
|
162 8PX -0.01822 -0.39357 0.79207 0.32526 0.21150
|
|
163 8PY -0.03156 0.33761 -0.39357 -0.18779 -0.12211
|
|
164 8PZ 0.00000 0.12971 -0.22466 -0.01615 -0.04872
|
|
165 9PX -0.05710 -0.21062 0.47481 0.50608 0.22232
|
|
166 9PY -0.09891 0.23161 -0.21062 -0.29219 -0.12836
|
|
167 9PZ 0.00000 0.07156 -0.12394 -0.01243 -0.17181
|
|
168 10D 0 0.00000 -0.02967 0.05139 0.03980 0.09574
|
|
169 10D+1 -0.03292 -0.09124 0.09865 0.06573 -0.05666
|
|
170 10D-1 -0.05702 -0.00670 -0.09124 -0.03795 0.03271
|
|
171 10D+2 -0.01022 0.15257 -0.05914 -0.07680 -0.07234
|
|
172 10D-2 -0.00590 -0.05914 0.22086 0.13303 0.12530
|
|
173 11D 0 0.00000 -0.00250 0.00433 -0.00852 -0.03685
|
|
174 11D+1 0.01749 0.02595 -0.01431 -0.02016 0.03015
|
|
175 11D-1 0.03030 0.01566 0.02595 0.01164 -0.01741
|
|
176 11D+2 0.00442 -0.05702 -0.00212 0.02608 0.02980
|
|
177 11D-2 0.00255 -0.00212 -0.05457 -0.04517 -0.05161
|
|
178 12D 0 0.00000 -0.09754 0.16894 0.18017 0.01636
|
|
179 12D+1 0.00137 -0.04820 0.14390 0.00778 0.06190
|
|
180 12D-1 0.00237 0.08825 -0.04820 -0.00449 -0.03574
|
|
181 12D+2 0.03292 0.01995 -0.16898 -0.10943 -0.03135
|
|
182 12D-2 0.01901 -0.16898 0.21506 0.18954 0.05429
|
|
183 13F 0 0.00000 -0.11806 0.20449 0.32872 -0.24696
|
|
184 13F+1 -0.20554 0.03251 -0.04661 -0.06024 -0.25304
|
|
185 13F-1 -0.35600 -0.00907 0.03251 0.03478 0.14610
|
|
186 13F+2 0.12677 0.14813 -0.09330 0.01068 -0.11172
|
|
187 13F-2 0.07319 -0.09330 0.25586 -0.01850 0.19350
|
|
188 13F+3 -0.03926 -0.24575 -0.14188 0.00000 0.00000
|
|
189 13F-3 0.00000 0.26467 -0.45843 -0.34329 -0.23984
|
|
190 14F 0 0.00000 0.03531 -0.06116 -0.15141 0.13987
|
|
191 14F+1 0.10025 0.00635 -0.00787 -0.02190 0.11640
|
|
192 14F-1 0.17364 -0.00054 0.00635 0.01264 -0.06720
|
|
193 14F+2 -0.05645 -0.05952 0.01622 -0.01540 0.05547
|
|
194 14F-2 -0.03259 0.01622 -0.07825 0.02668 -0.09607
|
|
195 14F+3 0.01891 0.10843 0.06260 0.00000 0.00000
|
|
196 14F-3 0.00000 -0.09116 0.15789 0.11384 0.09743
|
|
197 15G 0 0.00000 0.07315 -0.12670 -0.03732 0.03924
|
|
198 15G+1 0.17803 0.04618 -0.03733 -0.09604 -0.12584
|
|
199 15G-1 0.30836 0.01599 0.04618 0.05545 0.07265
|
|
200 15G+2 -0.11788 0.05834 0.06688 0.00599 0.03861
|
|
201 15G-2 -0.06806 0.06688 -0.01888 -0.01038 -0.06688
|
|
202 15G+3 -0.17584 -0.11689 -0.06748 0.00000 0.00000
|
|
203 15G-3 0.00000 0.20438 -0.35399 -0.23575 0.29538
|
|
204 15G+4 -0.13750 0.02231 0.09734 0.13538 0.07872
|
|
205 15G-4 0.07939 -0.09734 0.09009 0.23449 0.13634
|
|
206 4 H 1S 0.00000 0.02447 0.04239 0.18537 -0.11024
|
|
207 2S 0.00000 -0.18241 -0.31595 -0.15456 0.25224
|
|
208 3S 0.00000 0.78646 1.36219 -0.07116 -0.61660
|
|
209 4S 0.00000 0.47632 0.82502 -1.13443 -0.67702
|
|
210 5S 0.00000 -0.05136 -0.08896 0.17406 0.04929
|
|
211 6PX 0.00030 0.01765 0.01273 -0.01584 -0.01553
|
|
212 6PY -0.00052 -0.00765 0.01765 -0.00915 -0.00897
|
|
213 6PZ 0.00000 0.00664 0.01151 -0.01228 0.00821
|
|
214 7PX 0.00358 -0.06501 -0.12810 0.07270 0.03836
|
|
215 7PY -0.00620 -0.05304 -0.06501 0.04197 0.02214
|
|
216 7PZ 0.00000 -0.02059 -0.03567 -0.00010 0.01061
|
|
217 8PX -0.01822 0.39357 0.79207 -0.32526 -0.21150
|
|
218 8PY 0.03156 0.33761 0.39357 -0.18779 -0.12211
|
|
219 8PZ 0.00000 0.12971 0.22466 -0.01615 -0.04872
|
|
220 9PX -0.05710 0.21062 0.47481 -0.50608 -0.22232
|
|
221 9PY 0.09891 0.23161 0.21062 -0.29219 -0.12836
|
|
222 9PZ 0.00000 0.07156 0.12394 -0.01243 -0.17181
|
|
223 10D 0 0.00000 -0.02967 -0.05139 0.03980 0.09574
|
|
224 10D+1 -0.03292 0.09124 0.09865 -0.06573 0.05666
|
|
225 10D-1 0.05702 -0.00670 0.09124 -0.03795 0.03271
|
|
226 10D+2 0.01022 0.15257 0.05914 -0.07680 -0.07234
|
|
227 10D-2 -0.00590 0.05914 0.22086 -0.13303 -0.12530
|
|
228 11D 0 0.00000 -0.00250 -0.00433 -0.00852 -0.03685
|
|
229 11D+1 0.01749 -0.02595 -0.01431 0.02016 -0.03015
|
|
230 11D-1 -0.03030 0.01566 -0.02595 0.01164 -0.01741
|
|
231 11D+2 -0.00442 -0.05702 0.00212 0.02608 0.02980
|
|
232 11D-2 0.00255 0.00212 -0.05457 0.04517 0.05161
|
|
233 12D 0 0.00000 -0.09754 -0.16894 0.18017 0.01636
|
|
234 12D+1 0.00137 0.04820 0.14390 -0.00778 -0.06190
|
|
235 12D-1 -0.00237 0.08825 0.04820 -0.00449 -0.03574
|
|
236 12D+2 -0.03292 0.01995 0.16898 -0.10943 -0.03135
|
|
237 12D-2 0.01901 0.16898 0.21506 -0.18954 -0.05429
|
|
238 13F 0 0.00000 -0.11806 -0.20449 0.32872 -0.24696
|
|
239 13F+1 -0.20554 -0.03251 -0.04661 0.06024 0.25304
|
|
240 13F-1 0.35600 -0.00907 -0.03251 0.03478 0.14610
|
|
241 13F+2 -0.12677 0.14813 0.09330 0.01068 -0.11172
|
|
242 13F-2 0.07319 0.09330 0.25586 0.01850 -0.19350
|
|
243 13F+3 -0.03926 0.24575 -0.14188 0.00000 0.00000
|
|
244 13F-3 0.00000 0.26467 0.45843 -0.34329 -0.23984
|
|
245 14F 0 0.00000 0.03531 0.06116 -0.15141 0.13987
|
|
246 14F+1 0.10025 -0.00635 -0.00787 0.02190 -0.11640
|
|
247 14F-1 -0.17364 -0.00054 -0.00635 0.01264 -0.06720
|
|
248 14F+2 0.05645 -0.05952 -0.01622 -0.01540 0.05547
|
|
249 14F-2 -0.03259 -0.01622 -0.07825 -0.02668 0.09607
|
|
250 14F+3 0.01891 -0.10843 0.06260 0.00000 0.00000
|
|
251 14F-3 0.00000 -0.09116 -0.15789 0.11384 0.09743
|
|
252 15G 0 0.00000 0.07315 0.12670 -0.03732 0.03924
|
|
253 15G+1 0.17803 -0.04618 -0.03733 0.09604 0.12584
|
|
254 15G-1 -0.30836 0.01599 -0.04618 0.05545 0.07265
|
|
255 15G+2 0.11788 0.05834 -0.06688 0.00599 0.03861
|
|
256 15G-2 -0.06806 -0.06688 -0.01888 0.01038 0.06688
|
|
257 15G+3 -0.17584 0.11689 -0.06748 0.00000 0.00000
|
|
258 15G-3 0.00000 0.20438 0.35399 -0.23575 0.29538
|
|
259 15G+4 0.13750 0.02231 -0.09734 0.13538 0.07872
|
|
260 15G-4 0.07939 0.09734 0.09009 -0.23449 -0.13634
|
|
211 212 213 214 215
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 12.95024 12.95024 12.96322 12.96322 13.22403
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00594
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.07220
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00166
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.05279
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.63816
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.95158
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 -0.32415
|
|
8 8PX 0.04572 0.00000 0.04271 0.00000 0.00000
|
|
9 8PY 0.00000 -0.04572 0.00000 0.04271 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.69534
|
|
11 9PX 0.04509 0.00000 0.07359 0.00000 0.00000
|
|
12 9PY 0.00000 -0.04509 0.00000 0.07359 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 1.13749
|
|
14 10PX -0.10679 0.00000 0.09800 0.00000 0.00000
|
|
15 10PY 0.00000 0.10679 0.00000 0.09800 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.98559
|
|
17 11PX 0.35418 0.00000 -0.19216 0.00000 0.00000
|
|
18 11PY 0.00000 -0.35418 0.00000 -0.19216 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.90661
|
|
20 12PX 0.46670 0.00000 -0.20958 0.00000 0.00000
|
|
21 12PY 0.00000 -0.46670 0.00000 -0.20958 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.07703
|
|
23 13PX -0.04706 0.00000 -0.01442 0.00000 0.00000
|
|
24 13PY 0.00000 0.04706 0.00000 -0.01442 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00144
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.19064
|
|
27 14D+1 -0.06536 0.00000 0.11857 0.00000 0.00000
|
|
28 14D-1 0.00000 0.06536 0.00000 0.11857 0.00000
|
|
29 14D+2 0.00000 0.09382 0.00000 0.10829 0.00000
|
|
30 14D-2 -0.09382 0.00000 0.10829 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.29058
|
|
32 15D+1 -0.23465 0.00000 0.23610 0.00000 0.00000
|
|
33 15D-1 0.00000 0.23465 0.00000 0.23610 0.00000
|
|
34 15D+2 0.00000 -0.02788 0.00000 0.08836 0.00000
|
|
35 15D-2 0.02788 0.00000 0.08836 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 -0.18278
|
|
37 16D+1 -0.00556 0.00000 -0.04290 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00556 0.00000 -0.04290 0.00000
|
|
39 16D+2 0.00000 0.08242 0.00000 0.01048 0.00000
|
|
40 16D-2 -0.08242 0.00000 0.01048 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.03735
|
|
42 17D+1 0.02680 0.00000 0.00639 0.00000 0.00000
|
|
43 17D-1 0.00000 -0.02680 0.00000 0.00639 0.00000
|
|
44 17D+2 0.00000 -0.02633 0.00000 -0.00208 0.00000
|
|
45 17D-2 0.02633 0.00000 -0.00208 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.02543
|
|
47 18F+1 -0.02909 0.00000 -0.05982 0.00000 0.00000
|
|
48 18F-1 0.00000 0.02909 0.00000 -0.05982 0.00000
|
|
49 18F+2 0.00000 -0.04333 0.00000 -0.07462 0.00000
|
|
50 18F-2 0.04333 0.00000 -0.07462 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.11452
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.39391
|
|
54 19F+1 0.03112 0.00000 0.03084 0.00000 0.00000
|
|
55 19F-1 0.00000 -0.03112 0.00000 0.03084 0.00000
|
|
56 19F+2 0.00000 0.06503 0.00000 -0.14580 0.00000
|
|
57 19F-2 -0.06503 0.00000 -0.14580 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 -0.08412
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.04268
|
|
61 20F+1 -0.01608 0.00000 -0.00193 0.00000 0.00000
|
|
62 20F-1 0.00000 0.01608 0.00000 -0.00193 0.00000
|
|
63 20F+2 0.00000 -0.02512 0.00000 0.00280 0.00000
|
|
64 20F-2 0.02512 0.00000 0.00280 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 -0.08494
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 -0.14623
|
|
68 21G+1 -0.03655 0.00000 -0.09599 0.00000 0.00000
|
|
69 21G-1 0.00000 0.03655 0.00000 -0.09599 0.00000
|
|
70 21G+2 0.00000 0.01168 0.00000 0.13866 0.00000
|
|
71 21G-2 -0.01168 0.00000 0.13866 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.35283
|
|
74 21G+4 0.00000 -0.04813 0.00000 0.09749 0.00000
|
|
75 21G-4 -0.04813 0.00000 -0.09749 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 -0.03306
|
|
77 22G+1 0.03903 0.00000 -0.04659 0.00000 0.00000
|
|
78 22G-1 0.00000 -0.03903 0.00000 -0.04659 0.00000
|
|
79 22G+2 0.00000 -0.01842 0.00000 0.00381 0.00000
|
|
80 22G-2 0.01842 0.00000 0.00381 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.17086
|
|
83 22G+4 0.00000 -0.09264 0.00000 -0.01294 0.00000
|
|
84 22G-4 -0.09264 0.00000 0.01294 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 -0.15335
|
|
86 23H+1 0.06691 0.00000 0.00720 0.00000 0.00000
|
|
87 23H-1 0.00000 -0.06691 0.00000 0.00720 0.00000
|
|
88 23H+2 0.00000 -0.03152 0.00000 -0.09032 0.00000
|
|
89 23H-2 0.03152 0.00000 -0.09032 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 -0.14663
|
|
92 23H+4 0.00000 0.18376 0.00000 0.08858 0.00000
|
|
93 23H-4 0.18376 0.00000 -0.08858 0.00000 0.00000
|
|
94 23H+5 0.15773 0.00000 0.03278 0.00000 0.00000
|
|
95 23H-5 0.00000 0.15773 0.00000 -0.03278 0.00000
|
|
96 2 H 1S 0.00000 0.03572 0.00000 -0.05108 0.53947
|
|
97 2S 0.00000 -0.09578 0.00000 0.05631 -0.83392
|
|
98 3S 0.00000 0.14857 0.00000 0.08921 0.24364
|
|
99 4S 0.00000 0.49667 0.00000 0.33986 0.26041
|
|
100 5S 0.00000 -0.04526 0.00000 -0.00249 0.12858
|
|
101 6PX -0.01778 0.00000 0.00775 0.00000 0.00000
|
|
102 6PY 0.00000 -0.00556 0.00000 0.00000 0.01744
|
|
103 6PZ 0.00000 0.00589 0.00000 0.00723 -0.01669
|
|
104 7PX 0.03548 0.00000 0.00156 0.00000 0.00000
|
|
105 7PY 0.00000 0.02575 0.00000 0.01533 -0.03039
|
|
106 7PZ 0.00000 -0.00585 0.00000 0.01864 -0.03765
|
|
107 8PX -0.20861 0.00000 0.00298 0.00000 0.00000
|
|
108 8PY 0.00000 -0.11060 0.00000 -0.12518 0.29405
|
|
109 8PZ 0.00000 0.01265 0.00000 -0.07378 0.14626
|
|
110 9PX -0.01552 0.00000 -0.05729 0.00000 0.00000
|
|
111 9PY 0.00000 -0.20198 0.00000 -0.14600 -0.16623
|
|
112 9PZ 0.00000 0.04204 0.00000 -0.10802 0.27878
|
|
113 10D 0 0.00000 -0.04666 0.00000 0.09103 0.01628
|
|
114 10D+1 -0.11335 0.00000 -0.05519 0.00000 0.00000
|
|
115 10D-1 0.00000 -0.07628 0.00000 0.06353 -0.05462
|
|
116 10D+2 0.00000 -0.01878 0.00000 -0.08627 -0.02476
|
|
117 10D-2 0.20659 0.00000 -0.05819 0.00000 0.00000
|
|
118 11D 0 0.00000 0.01992 0.00000 -0.05476 0.00596
|
|
119 11D+1 0.05229 0.00000 0.03438 0.00000 0.00000
|
|
120 11D-1 0.00000 0.04058 0.00000 -0.04495 0.04381
|
|
121 11D+2 0.00000 0.00204 0.00000 0.03928 0.04763
|
|
122 11D-2 -0.07751 0.00000 0.02085 0.00000 0.00000
|
|
123 12D 0 0.00000 -0.03513 0.00000 -0.07700 0.15984
|
|
124 12D+1 -0.02290 0.00000 0.00408 0.00000 0.00000
|
|
125 12D-1 0.00000 -0.01549 0.00000 0.05811 -0.13762
|
|
126 12D+2 0.00000 -0.07082 0.00000 -0.04310 0.10194
|
|
127 12D-2 0.11505 0.00000 0.01410 0.00000 0.00000
|
|
128 13F 0 0.00000 0.15665 0.00000 0.28733 -0.31045
|
|
129 13F+1 0.06865 0.00000 0.44995 0.00000 0.00000
|
|
130 13F-1 0.00000 0.17259 0.00000 -0.10223 0.08975
|
|
131 13F+2 0.00000 -0.38179 0.00000 -0.04433 -0.12898
|
|
132 13F-2 0.35057 0.00000 0.29321 0.00000 0.00000
|
|
133 13F+3 0.16445 0.00000 -0.28840 0.00000 0.00000
|
|
134 13F-3 0.00000 -0.06728 0.00000 0.14370 0.25573
|
|
135 14F 0 0.00000 -0.10727 0.00000 -0.15119 0.20089
|
|
136 14F+1 -0.02744 0.00000 -0.26019 0.00000 0.00000
|
|
137 14F-1 0.00000 -0.08201 0.00000 0.06361 -0.11683
|
|
138 14F+2 0.00000 0.20276 0.00000 0.03261 0.06682
|
|
139 14F-2 -0.16028 0.00000 -0.16140 0.00000 0.00000
|
|
140 14F+3 -0.02518 0.00000 0.14712 0.00000 0.00000
|
|
141 14F-3 0.00000 0.05616 0.00000 -0.06066 -0.19176
|
|
142 15G 0 0.00000 -0.37412 0.00000 -0.06507 0.03021
|
|
143 15G+1 0.02932 0.00000 -0.30159 0.00000 0.00000
|
|
144 15G-1 0.00000 0.22857 0.00000 0.08545 -0.27047
|
|
145 15G+2 0.00000 0.08885 0.00000 0.00038 -0.03804
|
|
146 15G-2 0.02763 0.00000 0.39687 0.00000 0.00000
|
|
147 15G+3 -0.03126 0.00000 -0.15673 0.00000 0.00000
|
|
148 15G-3 0.00000 -0.32472 0.00000 -0.09817 -0.05146
|
|
149 15G+4 0.00000 0.18067 0.00000 0.09321 -0.16595
|
|
150 15G-4 -0.25403 0.00000 -0.18916 0.00000 0.00000
|
|
151 3 H 1S -0.03094 -0.01786 -0.04424 0.02554 0.53947
|
|
152 2S 0.08294 0.04789 0.04877 -0.02816 -0.83392
|
|
153 3S -0.12867 -0.07429 0.07726 -0.04461 0.24364
|
|
154 4S -0.43013 -0.24833 0.29433 -0.16993 0.26041
|
|
155 5S 0.03920 0.02263 -0.00215 0.00124 0.12858
|
|
156 6PX -0.00028 0.01011 0.00194 0.00336 0.01511
|
|
157 6PY -0.01011 0.01195 0.00336 0.00582 -0.00872
|
|
158 6PZ -0.00510 -0.00295 0.00626 -0.00362 -0.01669
|
|
159 7PX -0.01044 -0.02651 0.01189 -0.00597 -0.02632
|
|
160 7PY 0.02651 -0.02017 -0.00597 0.00500 0.01520
|
|
161 7PZ 0.00507 0.00293 0.01614 -0.00932 -0.03765
|
|
162 8PX 0.03080 0.13822 -0.09314 0.05549 0.25466
|
|
163 8PY -0.13822 0.12881 0.05549 -0.02906 -0.14703
|
|
164 8PZ -0.01095 -0.00632 -0.06390 0.03689 0.14626
|
|
165 9PX 0.14760 0.09418 -0.12382 0.03841 -0.14396
|
|
166 9PY -0.09418 -0.03885 0.03841 -0.07947 0.08311
|
|
167 9PZ -0.03641 -0.02102 -0.09355 0.05401 0.27878
|
|
168 10D 0 0.04040 0.02333 0.07883 -0.04551 0.01628
|
|
169 10D+1 0.02887 0.08211 0.03385 -0.05141 -0.04730
|
|
170 10D-1 -0.08211 0.06594 -0.05141 -0.02551 0.02731
|
|
171 10D+2 0.08132 -0.15964 0.01216 -0.06521 0.01238
|
|
172 10D-2 0.06573 -0.08132 -0.07925 0.01216 -0.02145
|
|
173 11D 0 -0.01725 -0.00996 -0.04742 0.02738 0.00596
|
|
174 11D+1 -0.01736 -0.04021 -0.02512 0.03435 0.03794
|
|
175 11D-1 0.04021 -0.02907 0.03435 0.01455 -0.02191
|
|
176 11D+2 -0.03268 0.05864 -0.00798 0.02546 -0.02382
|
|
177 11D-2 -0.02090 0.03268 0.03467 -0.00798 0.04125
|
|
178 12D 0 0.03043 0.01757 -0.06668 0.03850 0.15984
|
|
179 12D+1 0.00589 0.01663 0.04460 -0.02340 -0.11918
|
|
180 12D-1 -0.01663 0.01331 -0.02340 0.01759 0.06881
|
|
181 12D+2 0.01915 -0.10399 0.02477 -0.00020 -0.05097
|
|
182 12D-2 0.08188 -0.01915 -0.02880 0.02477 0.08828
|
|
183 13F 0 -0.13566 -0.07833 0.24883 -0.14366 -0.31045
|
|
184 13F+1 -0.11228 -0.10446 0.03581 0.23910 0.07773
|
|
185 13F-1 0.10446 -0.00834 0.23910 0.31190 -0.04488
|
|
186 13F+2 -0.01352 -0.35837 0.14616 0.20882 0.06449
|
|
187 13F-2 0.37398 0.01352 0.04005 0.14616 -0.11170
|
|
188 13F+3 -0.08223 0.14242 0.14420 0.24976 0.00000
|
|
189 13F-3 0.05827 0.03364 0.12445 -0.07185 0.25573
|
|
190 14F 0 0.09290 0.05364 -0.13093 0.07559 0.20089
|
|
191 14F+1 0.05465 0.04739 -0.01734 -0.14021 -0.10118
|
|
192 14F-1 -0.04739 0.00008 -0.14021 -0.17924 0.05842
|
|
193 14F+2 0.01840 0.17090 -0.08401 -0.11290 -0.03341
|
|
194 14F-2 -0.19214 -0.01840 -0.01589 -0.08401 0.05787
|
|
195 14F+3 0.01259 -0.02180 -0.07356 -0.12741 0.00000
|
|
196 14F-3 -0.04864 -0.02808 -0.05254 0.03033 -0.19176
|
|
197 15G 0 0.32400 0.18706 -0.05635 0.03254 0.03021
|
|
198 15G+1 -0.16409 -0.11167 -0.01131 -0.16760 -0.23423
|
|
199 15G-1 0.11167 0.03515 -0.16760 -0.20483 0.13523
|
|
200 15G+2 0.05044 0.00149 0.17169 0.29775 0.01902
|
|
201 15G-2 -0.05973 -0.05044 0.09950 0.17169 -0.03294
|
|
202 15G+3 0.01563 -0.02707 0.07836 0.13573 0.00000
|
|
203 15G-3 0.28122 0.16236 -0.08502 0.04909 -0.05146
|
|
204 15G+4 0.18823 -0.14535 0.04155 0.16517 0.08297
|
|
205 15G-4 0.07200 0.18823 -0.11720 -0.04155 0.14372
|
|
206 4 H 1S 0.03094 -0.01786 0.04424 0.02554 0.53947
|
|
207 2S -0.08294 0.04789 -0.04877 -0.02816 -0.83392
|
|
208 3S 0.12867 -0.07429 -0.07726 -0.04461 0.24364
|
|
209 4S 0.43013 -0.24833 -0.29433 -0.16993 0.26041
|
|
210 5S -0.03920 0.02263 0.00215 0.00124 0.12858
|
|
211 6PX -0.00028 -0.01011 0.00194 -0.00336 -0.01511
|
|
212 6PY 0.01011 0.01195 -0.00336 0.00582 -0.00872
|
|
213 6PZ 0.00510 -0.00295 -0.00626 -0.00362 -0.01669
|
|
214 7PX -0.01044 0.02651 0.01189 0.00597 0.02632
|
|
215 7PY -0.02651 -0.02017 0.00597 0.00500 0.01520
|
|
216 7PZ -0.00507 0.00293 -0.01614 -0.00932 -0.03765
|
|
217 8PX 0.03080 -0.13822 -0.09314 -0.05549 -0.25466
|
|
218 8PY 0.13822 0.12881 -0.05549 -0.02906 -0.14703
|
|
219 8PZ 0.01095 -0.00632 0.06390 0.03689 0.14626
|
|
220 9PX 0.14760 -0.09418 -0.12382 -0.03841 0.14396
|
|
221 9PY 0.09418 -0.03885 -0.03841 -0.07947 0.08311
|
|
222 9PZ 0.03641 -0.02102 0.09355 0.05401 0.27878
|
|
223 10D 0 -0.04040 0.02333 -0.07883 -0.04551 0.01628
|
|
224 10D+1 0.02887 -0.08211 0.03385 0.05141 0.04730
|
|
225 10D-1 0.08211 0.06594 0.05141 -0.02551 0.02731
|
|
226 10D+2 -0.08132 -0.15964 -0.01216 -0.06521 0.01238
|
|
227 10D-2 0.06573 0.08132 -0.07925 -0.01216 0.02145
|
|
228 11D 0 0.01725 -0.00996 0.04742 0.02738 0.00596
|
|
229 11D+1 -0.01736 0.04021 -0.02512 -0.03435 -0.03794
|
|
230 11D-1 -0.04021 -0.02907 -0.03435 0.01455 -0.02191
|
|
231 11D+2 0.03268 0.05864 0.00798 0.02546 -0.02382
|
|
232 11D-2 -0.02090 -0.03268 0.03467 0.00798 -0.04125
|
|
233 12D 0 -0.03043 0.01757 0.06668 0.03850 0.15984
|
|
234 12D+1 0.00589 -0.01663 0.04460 0.02340 0.11918
|
|
235 12D-1 0.01663 0.01331 0.02340 0.01759 0.06881
|
|
236 12D+2 -0.01915 -0.10399 -0.02477 -0.00020 -0.05097
|
|
237 12D-2 0.08188 0.01915 -0.02880 -0.02477 -0.08828
|
|
238 13F 0 0.13566 -0.07833 -0.24883 -0.14366 -0.31045
|
|
239 13F+1 -0.11228 0.10446 0.03581 -0.23910 -0.07773
|
|
240 13F-1 -0.10446 -0.00834 -0.23910 0.31190 -0.04488
|
|
241 13F+2 0.01352 -0.35837 -0.14616 0.20882 0.06449
|
|
242 13F-2 0.37398 -0.01352 0.04005 -0.14616 0.11170
|
|
243 13F+3 -0.08223 -0.14242 0.14420 -0.24976 0.00000
|
|
244 13F-3 -0.05827 0.03364 -0.12445 -0.07185 0.25573
|
|
245 14F 0 -0.09290 0.05364 0.13093 0.07559 0.20089
|
|
246 14F+1 0.05465 -0.04739 -0.01734 0.14021 0.10118
|
|
247 14F-1 0.04739 0.00008 0.14021 -0.17924 0.05842
|
|
248 14F+2 -0.01840 0.17090 0.08401 -0.11290 -0.03341
|
|
249 14F-2 -0.19214 0.01840 -0.01589 0.08401 -0.05787
|
|
250 14F+3 0.01259 0.02180 -0.07356 0.12741 0.00000
|
|
251 14F-3 0.04864 -0.02808 0.05254 0.03033 -0.19176
|
|
252 15G 0 -0.32400 0.18706 0.05635 0.03254 0.03021
|
|
253 15G+1 -0.16409 0.11167 -0.01131 0.16760 0.23423
|
|
254 15G-1 -0.11167 0.03515 0.16760 -0.20483 0.13523
|
|
255 15G+2 -0.05044 0.00149 -0.17169 0.29775 0.01902
|
|
256 15G-2 -0.05973 0.05044 0.09950 -0.17169 0.03294
|
|
257 15G+3 0.01563 0.02707 0.07836 -0.13573 0.00000
|
|
258 15G-3 -0.28122 0.16236 0.08502 0.04909 -0.05146
|
|
259 15G+4 -0.18823 -0.14535 -0.04155 0.16517 0.08297
|
|
260 15G-4 0.07200 -0.18823 -0.11720 0.04155 -0.14372
|
|
216 217 218 219 220
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 13.27618 13.27618 13.36962 13.46844 13.46844
|
|
1 1 Si 1S 0.00000 0.00000 0.00047 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.02716 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.06814 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.30864 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.26052 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 2.59555 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.16752 0.00000 0.00000
|
|
8 8PX -0.63505 0.00000 0.00000 -0.30091 0.00000
|
|
9 8PY 0.00000 -0.63505 0.00000 0.00000 -0.30091
|
|
10 8PZ 0.00000 0.00000 0.18948 0.00000 0.00000
|
|
11 9PX -1.05092 0.00000 0.00000 -0.52477 0.00000
|
|
12 9PY 0.00000 -1.05092 0.00000 0.00000 -0.52477
|
|
13 9PZ 0.00000 0.00000 0.32330 0.00000 0.00000
|
|
14 10PX -1.14765 0.00000 0.00000 -0.76899 0.00000
|
|
15 10PY 0.00000 -1.14765 0.00000 0.00000 -0.76899
|
|
16 10PZ 0.00000 0.00000 0.34938 0.00000 0.00000
|
|
17 11PX 2.05596 0.00000 0.00000 1.80477 0.00000
|
|
18 11PY 0.00000 2.05596 0.00000 0.00000 1.80477
|
|
19 11PZ 0.00000 0.00000 -0.47892 0.00000 0.00000
|
|
20 12PX 1.47126 0.00000 0.00000 1.46160 0.00000
|
|
21 12PY 0.00000 1.47126 0.00000 0.00000 1.46160
|
|
22 12PZ 0.00000 0.00000 -0.39670 0.00000 0.00000
|
|
23 13PX -0.06437 0.00000 0.00000 0.01828 0.00000
|
|
24 13PY 0.00000 -0.06437 0.00000 0.00000 0.01828
|
|
25 13PZ 0.00000 0.00000 -0.01862 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.20980 0.00000 0.00000
|
|
27 14D+1 -0.21474 0.00000 0.00000 -0.22872 0.00000
|
|
28 14D-1 0.00000 -0.21474 0.00000 0.00000 -0.22872
|
|
29 14D+2 0.00000 -0.18252 0.00000 0.00000 -0.41796
|
|
30 14D-2 -0.18252 0.00000 0.00000 -0.41796 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.64044 0.00000 0.00000
|
|
32 15D+1 -0.56487 0.00000 0.00000 -0.91219 0.00000
|
|
33 15D-1 0.00000 -0.56487 0.00000 0.00000 -0.91219
|
|
34 15D+2 0.00000 -0.43333 0.00000 0.00000 -0.84907
|
|
35 15D-2 -0.43333 0.00000 0.00000 -0.84907 0.00000
|
|
36 16D 0 0.00000 0.00000 0.13176 0.00000 0.00000
|
|
37 16D+1 -0.06303 0.00000 0.00000 -0.04339 0.00000
|
|
38 16D-1 0.00000 -0.06303 0.00000 0.00000 -0.04339
|
|
39 16D+2 0.00000 -0.26877 0.00000 0.00000 -0.05436
|
|
40 16D-2 -0.26877 0.00000 0.00000 -0.05436 0.00000
|
|
41 17D 0 0.00000 0.00000 -0.01072 0.00000 0.00000
|
|
42 17D+1 0.01740 0.00000 0.00000 0.05989 0.00000
|
|
43 17D-1 0.00000 0.01740 0.00000 0.00000 0.05989
|
|
44 17D+2 0.00000 0.07395 0.00000 0.00000 0.03056
|
|
45 17D-2 0.07395 0.00000 0.00000 0.03056 0.00000
|
|
46 18F 0 0.00000 0.00000 0.01861 0.00000 0.00000
|
|
47 18F+1 -0.07316 0.00000 0.00000 -0.08017 0.00000
|
|
48 18F-1 0.00000 -0.07316 0.00000 0.00000 -0.08017
|
|
49 18F+2 0.00000 -0.05645 0.00000 0.00000 0.12542
|
|
50 18F-2 -0.05645 0.00000 0.00000 0.12542 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.23154 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.38723 0.00000 0.00000
|
|
54 19F+1 -0.42818 0.00000 0.00000 -0.12473 0.00000
|
|
55 19F-1 0.00000 -0.42818 0.00000 0.00000 -0.12473
|
|
56 19F+2 0.00000 0.19620 0.00000 0.00000 0.02723
|
|
57 19F-2 0.19620 0.00000 0.00000 0.02723 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.07458 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.05366 0.00000 0.00000
|
|
61 20F+1 -0.07011 0.00000 0.00000 -0.05011 0.00000
|
|
62 20F-1 0.00000 -0.07011 0.00000 0.00000 -0.05011
|
|
63 20F+2 0.00000 0.14378 0.00000 0.00000 0.10588
|
|
64 20F-2 0.14378 0.00000 0.00000 0.10588 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.00776 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.07864 0.00000 0.00000
|
|
68 21G+1 0.18361 0.00000 0.00000 0.21764 0.00000
|
|
69 21G-1 0.00000 0.18361 0.00000 0.00000 0.21764
|
|
70 21G+2 0.00000 0.05655 0.00000 0.00000 0.18878
|
|
71 21G-2 0.05655 0.00000 0.00000 0.18878 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 -0.00569 0.00000 0.00000
|
|
74 21G+4 0.00000 0.48418 0.00000 0.00000 0.02440
|
|
75 21G-4 -0.48418 0.00000 0.00000 -0.02440 0.00000
|
|
76 22G 0 0.00000 0.00000 0.04648 0.00000 0.00000
|
|
77 22G+1 0.17928 0.00000 0.00000 0.24997 0.00000
|
|
78 22G-1 0.00000 0.17928 0.00000 0.00000 0.24997
|
|
79 22G+2 0.00000 0.00240 0.00000 0.00000 0.16466
|
|
80 22G-2 0.00240 0.00000 0.00000 0.16466 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.02800 0.00000 0.00000
|
|
83 22G+4 0.00000 0.20975 0.00000 0.00000 0.01277
|
|
84 22G-4 -0.20975 0.00000 0.00000 -0.01277 0.00000
|
|
85 23H 0 0.00000 0.00000 -0.23168 0.00000 0.00000
|
|
86 23H+1 0.03548 0.00000 0.00000 -0.11152 0.00000
|
|
87 23H-1 0.00000 0.03548 0.00000 0.00000 -0.11152
|
|
88 23H+2 0.00000 -0.17243 0.00000 0.00000 -0.21120
|
|
89 23H-2 -0.17243 0.00000 0.00000 -0.21120 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.10263 0.00000 0.00000
|
|
92 23H+4 0.00000 -0.22620 0.00000 0.00000 -0.21170
|
|
93 23H-4 0.22620 0.00000 0.00000 0.21170 0.00000
|
|
94 23H+5 0.03654 0.00000 0.00000 -0.07716 0.00000
|
|
95 23H-5 0.00000 -0.03654 0.00000 0.00000 0.07716
|
|
96 2 H 1S 0.00000 0.60705 -0.11367 0.00000 0.16079
|
|
97 2S 0.00000 -0.85079 0.21639 0.00000 -0.14459
|
|
98 3S 0.00000 -0.39911 -0.43462 0.00000 -0.81764
|
|
99 4S 0.00000 -1.66403 -0.83090 0.00000 -1.78775
|
|
100 5S 0.00000 0.18090 -0.01649 0.00000 0.02554
|
|
101 6PX 0.00064 0.00000 0.00000 0.02527 0.00000
|
|
102 6PY 0.00000 0.03423 -0.01062 0.00000 0.01071
|
|
103 6PZ 0.00000 0.01184 -0.01663 0.00000 -0.00531
|
|
104 7PX 0.06324 0.00000 0.00000 0.00753 0.00000
|
|
105 7PY 0.00000 -0.05334 -0.00330 0.00000 -0.05009
|
|
106 7PZ 0.00000 0.03766 0.00497 0.00000 0.01875
|
|
107 8PX -0.31848 0.00000 0.00000 -0.05626 0.00000
|
|
108 8PY 0.00000 0.63738 0.12672 0.00000 0.62014
|
|
109 8PZ 0.00000 -0.30548 -0.07085 0.00000 -0.18278
|
|
110 9PX -0.34899 0.00000 0.00000 -0.05090 0.00000
|
|
111 9PY 0.00000 0.53546 0.36223 0.00000 0.72933
|
|
112 9PZ 0.00000 -0.31420 -0.14608 0.00000 -0.24998
|
|
113 10D 0 0.00000 -0.00656 -0.20784 0.00000 -0.19163
|
|
114 10D+1 0.14594 0.00000 0.00000 -0.19939 0.00000
|
|
115 10D-1 0.00000 -0.07224 0.04006 0.00000 -0.00421
|
|
116 10D+2 0.00000 -0.03587 0.07362 0.00000 0.11308
|
|
117 10D-2 0.22593 0.00000 0.00000 -0.21103 0.00000
|
|
118 11D 0 0.00000 0.03977 0.13136 0.00000 0.15800
|
|
119 11D+1 -0.09464 0.00000 0.00000 0.12615 0.00000
|
|
120 11D-1 0.00000 0.07898 -0.00942 0.00000 0.02444
|
|
121 11D+2 0.00000 0.09401 -0.03317 0.00000 -0.01224
|
|
122 11D-2 -0.12875 0.00000 0.00000 0.14480 0.00000
|
|
123 12D 0 0.00000 0.09807 0.12943 0.00000 0.23759
|
|
124 12D+1 -0.15071 0.00000 0.00000 0.15487 0.00000
|
|
125 12D-1 0.00000 0.26902 0.08988 0.00000 0.21398
|
|
126 12D+2 0.00000 0.24715 -0.01995 0.00000 0.22074
|
|
127 12D-2 0.27341 0.00000 0.00000 0.11303 0.00000
|
|
128 13F 0 0.00000 -0.22388 -0.18266 0.00000 -0.18862
|
|
129 13F+1 0.29974 0.00000 0.00000 -0.23951 0.00000
|
|
130 13F-1 0.00000 0.17826 0.35840 0.00000 0.30240
|
|
131 13F+2 0.00000 -0.31091 -0.01911 0.00000 -0.14810
|
|
132 13F-2 -0.21399 0.00000 0.00000 0.41361 0.00000
|
|
133 13F+3 0.23886 0.00000 0.00000 -0.27945 0.00000
|
|
134 13F-3 0.00000 0.20524 -0.37894 0.00000 -0.16016
|
|
135 14F 0 0.00000 0.20224 0.15795 0.00000 0.19413
|
|
136 14F+1 -0.18933 0.00000 0.00000 0.19739 0.00000
|
|
137 14F-1 0.00000 -0.14906 -0.26314 0.00000 -0.27825
|
|
138 14F+2 0.00000 0.26016 0.03757 0.00000 0.16168
|
|
139 14F-2 0.17849 0.00000 0.00000 -0.34035 0.00000
|
|
140 14F+3 -0.07435 0.00000 0.00000 0.23661 0.00000
|
|
141 14F-3 0.00000 -0.19606 0.27578 0.00000 0.06528
|
|
142 15G 0 0.00000 0.00906 -0.11829 0.00000 -0.08817
|
|
143 15G+1 -0.01562 0.00000 0.00000 -0.06984 0.00000
|
|
144 15G-1 0.00000 -0.33310 -0.22546 0.00000 -0.29165
|
|
145 15G+2 0.00000 -0.12728 -0.05242 0.00000 -0.16866
|
|
146 15G-2 0.20122 0.00000 0.00000 -0.24270 0.00000
|
|
147 15G+3 0.05466 0.00000 0.00000 -0.28198 0.00000
|
|
148 15G-3 0.00000 -0.16933 -0.02081 0.00000 -0.16281
|
|
149 15G+4 0.00000 -0.18181 0.24615 0.00000 0.09773
|
|
150 15G-4 -0.01515 0.00000 0.00000 -0.18629 0.00000
|
|
151 3 H 1S 0.52572 -0.30352 -0.11367 0.13925 -0.08039
|
|
152 2S -0.73681 0.42540 0.21639 -0.12522 0.07230
|
|
153 3S -0.34564 0.19955 -0.43462 -0.70810 0.40882
|
|
154 4S -1.44110 0.83202 -0.83090 -1.54824 0.89388
|
|
155 5S 0.15666 -0.09045 -0.01649 0.02212 -0.01277
|
|
156 6PX 0.02583 -0.01454 -0.00920 0.01435 0.00631
|
|
157 6PY -0.01454 0.00904 0.00531 0.00631 0.02163
|
|
158 6PZ 0.01026 -0.00592 -0.01663 -0.00460 0.00265
|
|
159 7PX -0.02419 0.05048 -0.00285 -0.03568 0.02495
|
|
160 7PY 0.05048 0.03409 0.00165 0.02495 -0.00687
|
|
161 7PZ 0.03262 -0.01883 0.00497 0.01624 -0.00938
|
|
162 8PX 0.39841 -0.41390 0.10974 0.45104 -0.29289
|
|
163 8PY -0.41390 -0.07951 -0.06336 -0.29289 0.11284
|
|
164 8PZ -0.26455 0.15274 -0.07085 -0.15829 0.09139
|
|
165 9PX 0.31435 -0.38298 0.31370 0.53427 -0.33785
|
|
166 9PY -0.38298 -0.12788 -0.18112 -0.33785 0.14416
|
|
167 9PZ -0.27211 0.15710 -0.14608 -0.21649 0.12499
|
|
168 10D 0 -0.00568 0.00328 -0.20784 -0.16595 0.09581
|
|
169 10D+1 -0.01769 0.09447 0.03469 -0.05300 -0.08451
|
|
170 10D-1 0.09447 0.09140 -0.02003 -0.08451 -0.15059
|
|
171 10D+2 0.11336 0.16048 -0.03681 -0.14034 -0.13000
|
|
172 10D-2 0.02958 0.11336 0.06376 0.03205 -0.14034
|
|
173 11D 0 0.03444 -0.01989 0.13136 0.13683 -0.07900
|
|
174 11D+1 0.03557 -0.07518 -0.00816 0.04987 0.04404
|
|
175 11D-1 -0.07518 -0.05123 0.00471 0.04404 0.10072
|
|
176 11D+2 -0.09646 -0.07306 0.01658 0.06800 0.10554
|
|
177 11D-2 0.03832 -0.09646 -0.02872 0.02702 0.06800
|
|
178 12D 0 0.08493 -0.04904 0.12943 0.20576 -0.11879
|
|
179 12D+1 0.16409 -0.18175 0.07784 0.19920 -0.02559
|
|
180 12D-1 -0.18175 -0.04578 -0.04494 -0.02559 0.16965
|
|
181 12D+2 0.01137 0.26685 0.00997 -0.04664 0.13996
|
|
182 12D-2 0.25371 0.01137 -0.01728 0.19382 -0.04664
|
|
183 13F 0 -0.19389 0.11194 -0.18266 -0.16335 0.09431
|
|
184 13F+1 0.20863 0.05260 0.31038 0.16692 -0.23465
|
|
185 13F-1 0.05260 0.26937 -0.17920 -0.23465 -0.10403
|
|
186 13F+2 0.04197 -0.23822 0.00956 0.24323 0.27318
|
|
187 13F-2 -0.28668 0.04197 -0.01655 -0.00767 0.24323
|
|
188 13F+3 -0.11943 -0.20686 0.00000 0.13973 0.24201
|
|
189 13F-3 0.17774 -0.10262 -0.37894 -0.13870 0.08008
|
|
190 14F 0 0.17514 -0.10112 0.15795 0.16812 -0.09707
|
|
191 14F+1 -0.15912 -0.01744 -0.22788 -0.15934 0.20596
|
|
192 14F-1 -0.01744 -0.17926 0.13157 0.20596 0.07848
|
|
193 14F+2 -0.03536 0.19891 -0.01878 -0.21739 -0.21484
|
|
194 14F-2 0.23974 -0.03536 0.03253 0.03618 -0.21739
|
|
195 14F+3 0.03717 0.06439 0.00000 -0.11830 -0.20491
|
|
196 14F-3 -0.16980 0.09803 0.27578 0.05653 -0.03264
|
|
197 15G 0 0.00784 -0.00453 -0.11829 -0.07635 0.04408
|
|
198 15G+1 -0.25373 0.13747 -0.19525 -0.23619 0.09605
|
|
199 15G-1 0.13747 -0.09499 0.11273 0.09605 -0.12529
|
|
200 15G+2 0.14225 0.11909 0.02621 -0.03206 -0.22419
|
|
201 15G-2 -0.04516 0.14225 -0.04540 -0.18717 -0.03206
|
|
202 15G+3 -0.02733 -0.04734 0.00000 0.14099 0.24421
|
|
203 15G-3 -0.14664 0.08466 -0.02081 -0.14100 0.08141
|
|
204 15G+4 0.08529 -0.03409 -0.12307 0.03835 0.16415
|
|
205 15G-4 0.13257 -0.08529 -0.21317 -0.11987 -0.03835
|
|
206 4 H 1S -0.52572 -0.30352 -0.11367 -0.13925 -0.08039
|
|
207 2S 0.73681 0.42540 0.21639 0.12522 0.07230
|
|
208 3S 0.34564 0.19955 -0.43462 0.70810 0.40882
|
|
209 4S 1.44110 0.83202 -0.83090 1.54824 0.89388
|
|
210 5S -0.15666 -0.09045 -0.01649 -0.02212 -0.01277
|
|
211 6PX 0.02583 0.01454 0.00920 0.01435 -0.00631
|
|
212 6PY 0.01454 0.00904 0.00531 -0.00631 0.02163
|
|
213 6PZ -0.01026 -0.00592 -0.01663 0.00460 0.00265
|
|
214 7PX -0.02419 -0.05048 0.00285 -0.03568 -0.02495
|
|
215 7PY -0.05048 0.03409 0.00165 -0.02495 -0.00687
|
|
216 7PZ -0.03262 -0.01883 0.00497 -0.01624 -0.00938
|
|
217 8PX 0.39841 0.41390 -0.10974 0.45104 0.29289
|
|
218 8PY 0.41390 -0.07951 -0.06336 0.29289 0.11284
|
|
219 8PZ 0.26455 0.15274 -0.07085 0.15829 0.09139
|
|
220 9PX 0.31435 0.38298 -0.31370 0.53427 0.33785
|
|
221 9PY 0.38298 -0.12788 -0.18112 0.33785 0.14416
|
|
222 9PZ 0.27211 0.15710 -0.14608 0.21649 0.12499
|
|
223 10D 0 0.00568 0.00328 -0.20784 0.16595 0.09581
|
|
224 10D+1 -0.01769 -0.09447 -0.03469 -0.05300 0.08451
|
|
225 10D-1 -0.09447 0.09140 -0.02003 0.08451 -0.15059
|
|
226 10D+2 -0.11336 0.16048 -0.03681 0.14034 -0.13000
|
|
227 10D-2 0.02958 -0.11336 -0.06376 0.03205 0.14034
|
|
228 11D 0 -0.03444 -0.01989 0.13136 -0.13683 -0.07900
|
|
229 11D+1 0.03557 0.07518 0.00816 0.04987 -0.04404
|
|
230 11D-1 0.07518 -0.05123 0.00471 -0.04404 0.10072
|
|
231 11D+2 0.09646 -0.07306 0.01658 -0.06800 0.10554
|
|
232 11D-2 0.03832 0.09646 0.02872 0.02702 -0.06800
|
|
233 12D 0 -0.08493 -0.04904 0.12943 -0.20576 -0.11879
|
|
234 12D+1 0.16409 0.18175 -0.07784 0.19920 0.02559
|
|
235 12D-1 0.18175 -0.04578 -0.04494 0.02559 0.16965
|
|
236 12D+2 -0.01137 0.26685 0.00997 0.04664 0.13996
|
|
237 12D-2 0.25371 -0.01137 0.01728 0.19382 0.04664
|
|
238 13F 0 0.19389 0.11194 -0.18266 0.16335 0.09431
|
|
239 13F+1 0.20863 -0.05260 -0.31038 0.16692 0.23465
|
|
240 13F-1 -0.05260 0.26937 -0.17920 0.23465 -0.10403
|
|
241 13F+2 -0.04197 -0.23822 0.00956 -0.24323 0.27318
|
|
242 13F-2 -0.28668 -0.04197 0.01655 -0.00767 -0.24323
|
|
243 13F+3 -0.11943 0.20686 0.00000 0.13973 -0.24201
|
|
244 13F-3 -0.17774 -0.10262 -0.37894 0.13870 0.08008
|
|
245 14F 0 -0.17514 -0.10112 0.15795 -0.16812 -0.09707
|
|
246 14F+1 -0.15912 0.01744 0.22788 -0.15934 -0.20596
|
|
247 14F-1 0.01744 -0.17926 0.13157 -0.20596 0.07848
|
|
248 14F+2 0.03536 0.19891 -0.01878 0.21739 -0.21484
|
|
249 14F-2 0.23974 0.03536 -0.03253 0.03618 0.21739
|
|
250 14F+3 0.03717 -0.06439 0.00000 -0.11830 0.20491
|
|
251 14F-3 0.16980 0.09803 0.27578 -0.05653 -0.03264
|
|
252 15G 0 -0.00784 -0.00453 -0.11829 0.07635 0.04408
|
|
253 15G+1 -0.25373 -0.13747 0.19525 -0.23619 -0.09605
|
|
254 15G-1 -0.13747 -0.09499 0.11273 -0.09605 -0.12529
|
|
255 15G+2 -0.14225 0.11909 0.02621 0.03206 -0.22419
|
|
256 15G-2 -0.04516 -0.14225 0.04540 -0.18717 0.03206
|
|
257 15G+3 -0.02733 0.04734 0.00000 0.14099 -0.24421
|
|
258 15G-3 0.14664 0.08466 -0.02081 0.14100 0.08141
|
|
259 15G+4 -0.08529 -0.03409 -0.12307 -0.03835 0.16415
|
|
260 15G-4 0.13257 0.08529 0.21317 -0.11987 0.03835
|
|
221 222 223 224 225
|
|
(E)--V (E)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 13.65489 13.65489 13.70891 13.86585 13.86585
|
|
1 1 Si 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.36571 0.00000 0.00000 0.02934 0.00000
|
|
9 8PY 0.00000 0.36571 0.00000 0.00000 0.02934
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.63303 0.00000 0.00000 0.03865 0.00000
|
|
12 9PY 0.00000 0.63303 0.00000 0.00000 0.03865
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.89724 0.00000 0.00000 -0.05600 0.00000
|
|
15 10PY 0.00000 0.89724 0.00000 0.00000 -0.05600
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX -2.22980 0.00000 0.00000 0.36332 0.00000
|
|
18 11PY 0.00000 -2.22980 0.00000 0.00000 0.36332
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX -2.23841 0.00000 0.00000 0.11836 0.00000
|
|
21 12PY 0.00000 -2.23841 0.00000 0.00000 0.11836
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.01849 0.00000 0.00000 0.01744 0.00000
|
|
24 13PY 0.00000 0.01849 0.00000 0.00000 0.01744
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.34667 0.00000 0.00000 0.21586 0.00000
|
|
28 14D-1 0.00000 0.34667 0.00000 0.00000 0.21586
|
|
29 14D+2 0.00000 0.52740 0.00000 0.00000 -0.20823
|
|
30 14D-2 0.52740 0.00000 0.00000 -0.20823 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.83097 0.00000 0.00000 1.24649 0.00000
|
|
33 15D-1 0.00000 0.83097 0.00000 0.00000 1.24649
|
|
34 15D+2 0.00000 1.47072 0.00000 0.00000 -1.05964
|
|
35 15D-2 1.47072 0.00000 0.00000 -1.05964 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.10602 0.00000 0.00000 0.18694 0.00000
|
|
38 16D-1 0.00000 0.10602 0.00000 0.00000 0.18694
|
|
39 16D+2 0.00000 0.14992 0.00000 0.00000 -0.04400
|
|
40 16D-2 0.14992 0.00000 0.00000 -0.04400 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 -0.05736 0.00000 0.00000 -0.15685 0.00000
|
|
43 17D-1 0.00000 -0.05736 0.00000 0.00000 -0.15685
|
|
44 17D+2 0.00000 -0.09956 0.00000 0.00000 0.07817
|
|
45 17D-2 -0.09956 0.00000 0.00000 0.07817 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.14278 0.00000 0.00000 -0.10542 0.00000
|
|
48 18F-1 0.00000 0.14278 0.00000 0.00000 -0.10542
|
|
49 18F+2 0.00000 -0.08292 0.00000 0.00000 -0.10040
|
|
50 18F-2 -0.08292 0.00000 0.00000 -0.10040 0.00000
|
|
51 18F+3 0.00000 0.00000 -0.17580 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 -0.02017 0.00000 0.00000 -0.59735 0.00000
|
|
55 19F-1 0.00000 -0.02017 0.00000 0.00000 -0.59735
|
|
56 19F+2 0.00000 -0.05254 0.00000 0.00000 -0.33063
|
|
57 19F-2 -0.05254 0.00000 0.00000 -0.33063 0.00000
|
|
58 19F+3 0.00000 0.00000 -0.08401 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.02400 0.00000 0.00000 -0.37972 0.00000
|
|
62 20F-1 0.00000 0.02400 0.00000 0.00000 -0.37972
|
|
63 20F+2 0.00000 -0.22241 0.00000 0.00000 -0.23950
|
|
64 20F-2 -0.22241 0.00000 0.00000 -0.23950 0.00000
|
|
65 20F+3 0.00000 0.00000 0.15719 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00555 0.00000 0.00000 -0.10973 0.00000
|
|
69 21G-1 0.00000 0.00555 0.00000 0.00000 -0.10973
|
|
70 21G+2 0.00000 -0.12035 0.00000 0.00000 0.29733
|
|
71 21G-2 -0.12035 0.00000 0.00000 0.29733 0.00000
|
|
72 21G+3 0.00000 0.00000 0.53688 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 -0.39183 0.00000 0.00000 -0.10002
|
|
75 21G-4 0.39183 0.00000 0.00000 0.10002 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 -0.01806 0.00000 0.00000 -0.09298 0.00000
|
|
78 22G-1 0.00000 -0.01806 0.00000 0.00000 -0.09298
|
|
79 22G+2 0.00000 -0.04545 0.00000 0.00000 0.40684
|
|
80 22G-2 -0.04545 0.00000 0.00000 0.40684 0.00000
|
|
81 22G+3 0.00000 0.00000 0.13133 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 -0.18940 0.00000 0.00000 0.05078
|
|
84 22G-4 0.18940 0.00000 0.00000 -0.05078 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.05755 0.00000 0.00000 0.19046 0.00000
|
|
87 23H-1 0.00000 0.05755 0.00000 0.00000 0.19046
|
|
88 23H+2 0.00000 -0.08360 0.00000 0.00000 -0.03968
|
|
89 23H-2 -0.08360 0.00000 0.00000 -0.03968 0.00000
|
|
90 23H+3 0.00000 0.00000 -0.44558 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.28759 0.00000 0.00000 0.15077
|
|
93 23H-4 -0.28759 0.00000 0.00000 -0.15077 0.00000
|
|
94 23H+5 0.46339 0.00000 0.00000 -0.14732 0.00000
|
|
95 23H-5 0.00000 -0.46339 0.00000 0.00000 0.14732
|
|
96 2 H 1S 0.00000 -0.12974 0.00000 0.00000 -0.07893
|
|
97 2S 0.00000 0.07120 0.00000 0.00000 0.16693
|
|
98 3S 0.00000 1.08123 0.00000 0.00000 -0.18385
|
|
99 4S 0.00000 2.61796 0.00000 0.00000 -0.24142
|
|
100 5S 0.00000 -0.04833 0.00000 0.00000 -0.03001
|
|
101 6PX 0.00142 0.00000 0.00076 -0.02969 0.00000
|
|
102 6PY 0.00000 -0.00747 0.00000 0.00000 0.03422
|
|
103 6PZ 0.00000 0.00950 0.00000 0.00000 0.14305
|
|
104 7PX -0.01014 0.00000 0.02196 -0.03198 0.00000
|
|
105 7PY 0.00000 0.06658 0.00000 0.00000 0.02352
|
|
106 7PZ 0.00000 -0.03360 0.00000 0.00000 0.11157
|
|
107 8PX 0.02633 0.00000 -0.12928 0.23544 0.00000
|
|
108 8PY 0.00000 -0.75023 0.00000 0.00000 -0.12350
|
|
109 8PZ 0.00000 0.30484 0.00000 0.00000 -0.66253
|
|
110 9PX 0.08933 0.00000 -0.17805 0.29769 0.00000
|
|
111 9PY 0.00000 -1.10560 0.00000 0.00000 -0.12061
|
|
112 9PZ 0.00000 0.45277 0.00000 0.00000 -0.96040
|
|
113 10D 0 0.00000 0.14866 0.00000 0.00000 -0.19046
|
|
114 10D+1 -0.12247 0.00000 0.30415 0.27803 0.00000
|
|
115 10D-1 0.00000 -0.05567 0.00000 0.00000 -0.01086
|
|
116 10D+2 0.00000 -0.06510 0.00000 0.00000 0.12498
|
|
117 10D-2 -0.14514 0.00000 0.26667 0.09873 0.00000
|
|
118 11D 0 0.00000 -0.17773 0.00000 0.00000 0.22544
|
|
119 11D+1 0.11708 0.00000 -0.30121 -0.26250 0.00000
|
|
120 11D-1 0.00000 -0.01135 0.00000 0.00000 -0.07481
|
|
121 11D+2 0.00000 0.02531 0.00000 0.00000 -0.07602
|
|
122 11D-2 0.12926 0.00000 -0.23188 -0.09284 0.00000
|
|
123 12D 0 0.00000 0.14408 0.00000 0.00000 -0.63134
|
|
124 12D+1 -0.21143 0.00000 0.39431 0.25384 0.00000
|
|
125 12D-1 0.00000 -0.19516 0.00000 0.00000 0.97944
|
|
126 12D+2 0.00000 -0.63525 0.00000 0.00000 -0.25812
|
|
127 12D-2 -0.08447 0.00000 0.24406 -0.23941 0.00000
|
|
128 13F 0 0.00000 -0.31588 0.00000 0.00000 -0.20208
|
|
129 13F+1 0.13253 0.00000 -0.20334 -0.01499 0.00000
|
|
130 13F-1 0.00000 0.14060 0.00000 0.00000 -0.51563
|
|
131 13F+2 0.00000 0.06728 0.00000 0.00000 -0.35678
|
|
132 13F-2 -0.25853 0.00000 0.40233 0.10901 0.00000
|
|
133 13F+3 -0.00426 0.00000 -0.08668 0.04395 0.00000
|
|
134 13F-3 0.00000 -0.46665 0.00000 0.00000 -0.20364
|
|
135 14F 0 0.00000 0.25172 0.00000 0.00000 0.25083
|
|
136 14F+1 -0.15352 0.00000 0.20038 0.00467 0.00000
|
|
137 14F-1 0.00000 -0.13480 0.00000 0.00000 0.61614
|
|
138 14F+2 0.00000 -0.12009 0.00000 0.00000 0.44348
|
|
139 14F-2 0.25510 0.00000 -0.40458 -0.13088 0.00000
|
|
140 14F+3 -0.01014 0.00000 0.11488 -0.09202 0.00000
|
|
141 14F-3 0.00000 0.53447 0.00000 0.00000 0.23499
|
|
142 15G 0 0.00000 -0.00052 0.00000 0.00000 0.32344
|
|
143 15G+1 -0.08228 0.00000 -0.09574 -0.02891 0.00000
|
|
144 15G-1 0.00000 -0.23560 0.00000 0.00000 -0.10099
|
|
145 15G+2 0.00000 -0.06049 0.00000 0.00000 0.42697
|
|
146 15G-2 0.25885 0.00000 -0.21976 -0.01288 0.00000
|
|
147 15G+3 0.17690 0.00000 -0.30804 -0.10063 0.00000
|
|
148 15G-3 0.00000 0.20646 0.00000 0.00000 -0.23557
|
|
149 15G+4 0.00000 0.47679 0.00000 0.00000 0.16854
|
|
150 15G-4 -0.02229 0.00000 -0.14256 0.01437 0.00000
|
|
151 3 H 1S -0.11236 0.06487 0.00000 -0.06835 0.03946
|
|
152 2S 0.06166 -0.03560 0.00000 0.14456 -0.08346
|
|
153 3S 0.93637 -0.54062 0.00000 -0.15922 0.09193
|
|
154 4S 2.26722 -1.30898 0.00000 -0.20908 0.12071
|
|
155 5S -0.04186 0.02417 0.00000 -0.02599 0.01501
|
|
156 6PX -0.00525 0.00385 -0.00038 0.01825 -0.02767
|
|
157 6PY 0.00385 -0.00080 -0.00066 -0.02767 -0.01371
|
|
158 6PZ 0.00823 -0.00475 0.00000 0.12388 -0.07152
|
|
159 7PX 0.04740 -0.03322 -0.01098 0.00964 -0.02403
|
|
160 7PY -0.03322 0.00904 -0.01901 -0.02403 -0.01811
|
|
161 7PZ -0.02910 0.01680 0.00000 0.09662 -0.05579
|
|
162 8PX -0.55609 0.33626 0.06464 -0.03377 0.15543
|
|
163 8PY 0.33626 -0.16781 0.11196 0.15543 0.14570
|
|
164 8PZ 0.26400 -0.15242 0.00000 -0.57377 0.33127
|
|
165 9PX -0.80687 0.51742 0.08903 -0.01603 0.18113
|
|
166 9PY 0.51742 -0.20940 0.15420 0.18113 0.19312
|
|
167 9PZ 0.39211 -0.22639 0.00000 -0.83173 0.48020
|
|
168 10D 0 0.12874 -0.07433 0.00000 -0.16494 0.09523
|
|
169 10D+1 -0.07237 -0.02893 -0.15208 0.06136 0.12509
|
|
170 10D-1 -0.02893 -0.10577 -0.26340 0.12509 0.20581
|
|
171 10D+2 -0.03466 -0.12513 -0.23094 -0.01137 0.10529
|
|
172 10D-2 -0.08511 -0.03466 -0.13333 0.11841 -0.01137
|
|
173 11D 0 -0.15392 0.08887 0.00000 0.19523 -0.11272
|
|
174 11D+1 0.02075 0.05561 0.15060 -0.12173 -0.08127
|
|
175 11D-1 0.05561 0.08497 0.26085 -0.08127 -0.21558
|
|
176 11D+2 0.04501 0.10327 0.20081 -0.00728 -0.08863
|
|
177 11D-2 0.05130 0.04501 0.11594 -0.08023 -0.00728
|
|
178 12D 0 0.12478 -0.07204 0.00000 -0.54675 0.31567
|
|
179 12D+1 -0.19923 -0.00705 -0.19715 0.79804 -0.31419
|
|
180 12D-1 -0.00705 -0.20736 -0.34148 -0.31419 0.43524
|
|
181 12D+2 0.23849 -0.22217 -0.21136 0.00810 -0.24409
|
|
182 12D-2 -0.49755 0.23849 -0.12203 -0.25344 0.00810
|
|
183 13F 0 -0.27356 0.15794 0.00000 -0.17501 0.10104
|
|
184 13F+1 0.13858 -0.00349 0.10167 -0.39047 0.21678
|
|
185 13F-1 -0.00349 0.13455 0.17610 0.21678 -0.14015
|
|
186 13F+2 -0.14108 -0.17708 -0.34843 0.20169 -0.00744
|
|
187 13F-2 -0.01417 -0.14108 -0.20116 -0.24033 0.20169
|
|
188 13F+3 0.00213 0.00369 -0.08668 -0.02198 -0.03807
|
|
189 13F-3 -0.40413 0.23332 0.00000 -0.17635 0.10182
|
|
190 14F 0 0.21800 -0.12586 0.00000 0.21723 -0.12542
|
|
191 14F+1 -0.13948 -0.00811 -0.10019 0.46327 -0.26477
|
|
192 14F-1 -0.00811 -0.14884 -0.17353 -0.26477 0.15754
|
|
193 14F+2 0.16246 0.16130 0.35037 -0.24870 0.01271
|
|
194 14F-2 -0.02629 0.16246 0.20229 0.29989 -0.24870
|
|
195 14F+3 0.00507 0.00878 0.11488 0.04601 0.07969
|
|
196 14F-3 0.46287 -0.26724 0.00000 0.20351 -0.11750
|
|
197 15G 0 -0.00045 0.00026 0.00000 0.28011 -0.16172
|
|
198 15G+1 -0.19727 0.06639 0.04787 -0.08297 0.03121
|
|
199 15G-1 0.06639 -0.12061 0.08291 0.03121 -0.04693
|
|
200 15G+2 0.13828 0.17901 0.19032 -0.19046 0.09708
|
|
201 15G-2 0.01935 0.13828 0.10988 0.31701 -0.19046
|
|
202 15G+3 -0.08845 -0.15320 -0.30804 0.05032 0.08715
|
|
203 15G-3 0.17880 -0.10323 0.00000 -0.20401 0.11779
|
|
204 15G+4 -0.19680 0.13592 -0.12346 -0.07920 0.03135
|
|
205 15G-4 -0.36317 0.19680 0.07128 -0.12281 0.07920
|
|
206 4 H 1S 0.11236 0.06487 0.00000 0.06835 0.03946
|
|
207 2S -0.06166 -0.03560 0.00000 -0.14456 -0.08346
|
|
208 3S -0.93637 -0.54062 0.00000 0.15922 0.09193
|
|
209 4S -2.26722 -1.30898 0.00000 0.20908 0.12071
|
|
210 5S 0.04186 0.02417 0.00000 0.02599 0.01501
|
|
211 6PX -0.00525 -0.00385 -0.00038 0.01825 0.02767
|
|
212 6PY -0.00385 -0.00080 0.00066 0.02767 -0.01371
|
|
213 6PZ -0.00823 -0.00475 0.00000 -0.12388 -0.07152
|
|
214 7PX 0.04740 0.03322 -0.01098 0.00964 0.02403
|
|
215 7PY 0.03322 0.00904 0.01901 0.02403 -0.01811
|
|
216 7PZ 0.02910 0.01680 0.00000 -0.09662 -0.05579
|
|
217 8PX -0.55609 -0.33626 0.06464 -0.03377 -0.15543
|
|
218 8PY -0.33626 -0.16781 -0.11196 -0.15543 0.14570
|
|
219 8PZ -0.26400 -0.15242 0.00000 0.57377 0.33127
|
|
220 9PX -0.80687 -0.51742 0.08903 -0.01603 -0.18113
|
|
221 9PY -0.51742 -0.20940 -0.15420 -0.18113 0.19312
|
|
222 9PZ -0.39211 -0.22639 0.00000 0.83173 0.48020
|
|
223 10D 0 -0.12874 -0.07433 0.00000 0.16494 0.09523
|
|
224 10D+1 -0.07237 0.02893 -0.15208 0.06136 -0.12509
|
|
225 10D-1 0.02893 -0.10577 0.26340 -0.12509 0.20581
|
|
226 10D+2 0.03466 -0.12513 0.23094 0.01137 0.10529
|
|
227 10D-2 -0.08511 0.03466 -0.13333 0.11841 0.01137
|
|
228 11D 0 0.15392 0.08887 0.00000 -0.19523 -0.11272
|
|
229 11D+1 0.02075 -0.05561 0.15060 -0.12173 0.08127
|
|
230 11D-1 -0.05561 0.08497 -0.26085 0.08127 -0.21558
|
|
231 11D+2 -0.04501 0.10327 -0.20081 0.00728 -0.08863
|
|
232 11D-2 0.05130 -0.04501 0.11594 -0.08023 0.00728
|
|
233 12D 0 -0.12478 -0.07204 0.00000 0.54675 0.31567
|
|
234 12D+1 -0.19923 0.00705 -0.19715 0.79804 0.31419
|
|
235 12D-1 0.00705 -0.20736 0.34148 0.31419 0.43524
|
|
236 12D+2 -0.23849 -0.22217 0.21136 -0.00810 -0.24409
|
|
237 12D-2 -0.49755 -0.23849 -0.12203 -0.25344 -0.00810
|
|
238 13F 0 0.27356 0.15794 0.00000 0.17501 0.10104
|
|
239 13F+1 0.13858 0.00349 0.10167 -0.39047 -0.21678
|
|
240 13F-1 0.00349 0.13455 -0.17610 -0.21678 -0.14015
|
|
241 13F+2 0.14108 -0.17708 0.34843 -0.20169 -0.00744
|
|
242 13F-2 -0.01417 0.14108 -0.20116 -0.24033 -0.20169
|
|
243 13F+3 0.00213 -0.00369 -0.08668 -0.02198 0.03807
|
|
244 13F-3 0.40413 0.23332 0.00000 0.17635 0.10182
|
|
245 14F 0 -0.21800 -0.12586 0.00000 -0.21723 -0.12542
|
|
246 14F+1 -0.13948 0.00811 -0.10019 0.46327 0.26477
|
|
247 14F-1 0.00811 -0.14884 0.17353 0.26477 0.15754
|
|
248 14F+2 -0.16246 0.16130 -0.35037 0.24870 0.01271
|
|
249 14F-2 -0.02629 -0.16246 0.20229 0.29989 0.24870
|
|
250 14F+3 0.00507 -0.00878 0.11488 0.04601 -0.07969
|
|
251 14F-3 -0.46287 -0.26724 0.00000 -0.20351 -0.11750
|
|
252 15G 0 0.00045 0.00026 0.00000 -0.28011 -0.16172
|
|
253 15G+1 -0.19727 -0.06639 0.04787 -0.08297 -0.03121
|
|
254 15G-1 -0.06639 -0.12061 -0.08291 -0.03121 -0.04693
|
|
255 15G+2 -0.13828 0.17901 -0.19032 0.19046 0.09708
|
|
256 15G-2 0.01935 -0.13828 0.10988 0.31701 0.19046
|
|
257 15G+3 -0.08845 0.15320 -0.30804 0.05032 -0.08715
|
|
258 15G-3 -0.17880 -0.10323 0.00000 0.20401 0.11779
|
|
259 15G+4 0.19680 0.13592 0.12346 0.07920 0.03135
|
|
260 15G-4 -0.36317 -0.19680 0.07128 -0.12281 -0.07920
|
|
226 227 228 229 230
|
|
(A2)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 13.86827 13.86839 13.89838 13.89838 13.95364
|
|
1 1 Si 1S 0.00000 0.01390 0.00000 0.00000 0.00655
|
|
2 2S 0.00000 0.15869 0.00000 0.00000 0.10048
|
|
3 3S 0.00000 -0.19577 0.00000 0.00000 -0.20579
|
|
4 4S 0.00000 -1.37734 0.00000 0.00000 -1.36541
|
|
5 5S 0.00000 -1.36017 0.00000 0.00000 0.42679
|
|
6 6S 0.00000 12.78266 0.00000 0.00000 7.87885
|
|
7 7S 0.00000 0.67081 0.00000 0.00000 0.55216
|
|
8 8PX 0.00000 0.00000 0.10212 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.10212 0.00000
|
|
10 8PZ 0.00000 1.65443 0.00000 0.00000 1.11914
|
|
11 9PX 0.00000 0.00000 0.14791 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.14791 0.00000
|
|
13 9PZ 0.00000 2.82335 0.00000 0.00000 1.98205
|
|
14 10PX 0.00000 0.00000 -0.04732 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 -0.04732 0.00000
|
|
16 10PZ 0.00000 2.68112 0.00000 0.00000 2.48432
|
|
17 11PX 0.00000 0.00000 0.39767 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.39767 0.00000
|
|
19 11PZ 0.00000 -2.49359 0.00000 0.00000 -3.88986
|
|
20 12PX 0.00000 0.00000 -0.38176 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -0.38176 0.00000
|
|
22 12PZ 0.00000 -2.38312 0.00000 0.00000 -2.22150
|
|
23 13PX 0.00000 0.00000 -0.02171 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 -0.02171 0.00000
|
|
25 13PZ 0.00000 -0.01617 0.00000 0.00000 -0.02968
|
|
26 14D 0 0.00000 -1.01531 0.00000 0.00000 -0.34716
|
|
27 14D+1 0.00000 0.00000 0.03978 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.03978 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.46631 0.00000
|
|
30 14D-2 0.00000 0.00000 0.46631 0.00000 0.00000
|
|
31 15D 0 0.00000 -1.81199 0.00000 0.00000 0.23376
|
|
32 15D+1 0.00000 0.00000 -0.20692 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 -0.20692 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 1.74078 0.00000
|
|
35 15D-2 0.00000 0.00000 1.74078 0.00000 0.00000
|
|
36 16D 0 0.00000 0.07311 0.00000 0.00000 0.04909
|
|
37 16D+1 0.00000 0.00000 -0.05319 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.05319 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.02430 0.00000
|
|
40 16D-2 0.00000 0.00000 0.02430 0.00000 0.00000
|
|
41 17D 0 0.00000 0.01607 0.00000 0.00000 -0.08515
|
|
42 17D+1 0.00000 0.00000 0.04305 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.04305 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 -0.09244 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.09244 0.00000 0.00000
|
|
46 18F 0 0.00000 0.50544 0.00000 0.00000 0.32438
|
|
47 18F+1 0.00000 0.00000 0.11442 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.11442 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 -0.10736 0.00000
|
|
50 18F-2 0.00000 0.00000 -0.10736 0.00000 0.00000
|
|
51 18F+3 -0.07530 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.81522 0.00000 0.00000 -0.42472
|
|
53 19F 0 0.00000 0.87602 0.00000 0.00000 0.93311
|
|
54 19F+1 0.00000 0.00000 0.07836 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.07836 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 -0.33645 0.00000
|
|
57 19F-2 0.00000 0.00000 -0.33645 0.00000 0.00000
|
|
58 19F+3 0.55694 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 -1.26964 0.00000 0.00000 -0.43614
|
|
60 20F 0 0.00000 -0.03119 0.00000 0.00000 0.31426
|
|
61 20F+1 0.00000 0.00000 -0.04507 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 -0.04507 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 -0.17508 0.00000
|
|
64 20F-2 0.00000 0.00000 -0.17508 0.00000 0.00000
|
|
65 20F+3 0.61160 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 -0.22745 0.00000 0.00000 -0.07882
|
|
67 21G 0 0.00000 -0.11257 0.00000 0.00000 -0.42087
|
|
68 21G+1 0.00000 0.00000 -0.10888 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 -0.10888 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 -0.24320 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.24320 0.00000 0.00000
|
|
72 21G+3 0.04776 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.64543 0.00000 0.00000 0.58457
|
|
74 21G+4 0.00000 0.00000 0.00000 0.33097 0.00000
|
|
75 21G-4 0.00000 0.00000 -0.33097 0.00000 0.00000
|
|
76 22G 0 0.00000 0.08522 0.00000 0.00000 -0.42694
|
|
77 22G+1 0.00000 0.00000 0.08725 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.08725 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 -0.07468 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.07468 0.00000 0.00000
|
|
81 22G+3 -0.31757 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.05482 0.00000 0.00000 0.43650
|
|
83 22G+4 0.00000 0.00000 0.00000 0.29983 0.00000
|
|
84 22G-4 0.00000 0.00000 -0.29983 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.03332 0.00000 0.00000 0.04704
|
|
86 23H+1 0.00000 0.00000 -0.02023 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 -0.02023 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.09386 0.00000
|
|
89 23H-2 0.00000 0.00000 0.09386 0.00000 0.00000
|
|
90 23H+3 -0.12668 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 -0.11848 0.00000 0.00000 -0.38283
|
|
92 23H+4 0.00000 0.00000 0.00000 -0.12668 0.00000
|
|
93 23H-4 0.00000 0.00000 0.12668 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.24233 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 -0.24233 0.00000
|
|
96 2 H 1S 0.00000 -0.47692 0.00000 0.11702 -0.32894
|
|
97 2S 0.00000 1.10441 0.00000 -0.24673 0.80883
|
|
98 3S 0.00000 -2.65872 0.00000 0.59631 -1.79004
|
|
99 4S 0.00000 -3.74295 0.00000 0.71752 -2.49437
|
|
100 5S 0.00000 -0.08076 0.00000 0.04846 -0.09232
|
|
101 6PX -0.06720 0.00000 0.10505 0.00000 0.00000
|
|
102 6PY 0.00000 -0.04945 0.00000 0.02039 -0.07526
|
|
103 6PZ 0.00000 0.02355 0.00000 -0.01874 -0.09276
|
|
104 7PX -0.05161 0.00000 0.09337 0.00000 0.00000
|
|
105 7PY 0.00000 -0.11003 0.00000 0.01276 -0.12634
|
|
106 7PZ 0.00000 0.01843 0.00000 -0.01701 -0.06293
|
|
107 8PX 0.25062 0.00000 -0.58419 0.00000 0.00000
|
|
108 8PY 0.00000 0.89954 0.00000 -0.17242 0.86520
|
|
109 8PZ 0.00000 -0.14643 0.00000 0.16257 0.38293
|
|
110 9PX 0.28674 0.00000 -0.81932 0.00000 0.00000
|
|
111 9PY 0.00000 1.67309 0.00000 -0.25633 1.49361
|
|
112 9PZ 0.00000 -0.55478 0.00000 0.25910 0.36840
|
|
113 10D 0 0.00000 0.12597 0.00000 -0.71812 -0.18573
|
|
114 10D+1 -0.35729 0.00000 -0.24730 0.00000 0.00000
|
|
115 10D-1 0.00000 0.14448 0.00000 -0.20699 -0.16338
|
|
116 10D+2 0.00000 -0.22004 0.00000 0.50798 0.24541
|
|
117 10D-2 -0.23324 0.00000 0.14225 0.00000 0.00000
|
|
118 11D 0 0.00000 -0.07240 0.00000 0.67822 0.17109
|
|
119 11D+1 0.29525 0.00000 0.25934 0.00000 0.00000
|
|
120 11D-1 0.00000 -0.15665 0.00000 0.19606 0.20564
|
|
121 11D+2 0.00000 0.24303 0.00000 -0.46843 -0.22297
|
|
122 11D-2 0.27444 0.00000 -0.18253 0.00000 0.00000
|
|
123 12D 0 0.00000 0.15923 0.00000 -0.33883 0.50215
|
|
124 12D+1 0.10362 0.00000 -0.49047 0.00000 0.00000
|
|
125 12D-1 0.00000 0.31187 0.00000 -0.25878 -0.63522
|
|
126 12D+2 0.00000 0.25486 0.00000 0.20940 0.77412
|
|
127 12D-2 -0.58819 0.00000 0.92615 0.00000 0.00000
|
|
128 13F 0 0.00000 -0.09171 0.00000 0.08683 0.14680
|
|
129 13F+1 0.03703 0.00000 0.03981 0.00000 0.00000
|
|
130 13F-1 0.00000 -0.19055 0.00000 -0.09787 0.23167
|
|
131 13F+2 0.00000 -0.13015 0.00000 0.03626 0.19550
|
|
132 13F-2 0.25739 0.00000 -0.31896 0.00000 0.00000
|
|
133 13F+3 0.37555 0.00000 -0.39743 0.00000 0.00000
|
|
134 13F-3 0.00000 -0.06927 0.00000 0.07708 0.21130
|
|
135 14F 0 0.00000 0.09342 0.00000 -0.07637 -0.17230
|
|
136 14F+1 -0.04169 0.00000 -0.01571 0.00000 0.00000
|
|
137 14F-1 0.00000 0.14382 0.00000 0.06632 -0.38132
|
|
138 14F+2 0.00000 0.12459 0.00000 -0.04652 -0.25816
|
|
139 14F-2 -0.29504 0.00000 0.38431 0.00000 0.00000
|
|
140 14F+3 -0.42128 0.00000 0.51142 0.00000 0.00000
|
|
141 14F-3 0.00000 0.01587 0.00000 -0.07217 -0.31089
|
|
142 15G 0 0.00000 0.13840 0.00000 0.02757 -0.14081
|
|
143 15G+1 -0.09837 0.00000 0.06655 0.00000 0.00000
|
|
144 15G-1 0.00000 -0.01653 0.00000 0.01076 0.08234
|
|
145 15G+2 0.00000 0.14971 0.00000 0.00957 -0.22128
|
|
146 15G-2 0.03650 0.00000 0.02585 0.00000 0.00000
|
|
147 15G+3 -0.25848 0.00000 0.27528 0.00000 0.00000
|
|
148 15G-3 0.00000 -0.02279 0.00000 0.02146 0.13739
|
|
149 15G+4 0.00000 0.06333 0.00000 -0.03152 -0.15985
|
|
150 15G-4 0.30658 0.00000 -0.31434 0.00000 0.00000
|
|
151 3 H 1S 0.00000 -0.47692 0.10134 -0.05851 -0.32894
|
|
152 2S 0.00000 1.10441 -0.21367 0.12336 0.80883
|
|
153 3S 0.00000 -2.65872 0.51642 -0.29815 -1.79004
|
|
154 4S 0.00000 -3.74295 0.62139 -0.35876 -2.49437
|
|
155 5S 0.00000 -0.08076 0.04197 -0.02423 -0.09232
|
|
156 6PX 0.03360 -0.04283 0.04155 0.03666 -0.06518
|
|
157 6PY 0.05820 0.02473 0.03666 0.08388 0.03763
|
|
158 6PZ 0.00000 0.02355 -0.01623 0.00937 -0.09276
|
|
159 7PX 0.02580 -0.09529 0.03291 0.03490 -0.10941
|
|
160 7PY 0.04469 0.05501 0.03490 0.07322 0.06317
|
|
161 7PZ 0.00000 0.01843 -0.01473 0.00850 -0.06293
|
|
162 8PX -0.12531 0.77902 -0.27537 -0.17830 0.74928
|
|
163 8PY -0.21704 -0.44977 -0.17830 -0.48125 -0.43260
|
|
164 8PZ 0.00000 -0.14643 0.14079 -0.08128 0.38293
|
|
165 9PX -0.14337 1.44894 -0.39707 -0.24378 1.29350
|
|
166 9PY -0.24832 -0.83655 -0.24378 -0.67857 -0.74680
|
|
167 9PZ 0.00000 -0.55478 0.22438 -0.12955 0.36840
|
|
168 10D 0 0.00000 0.12597 -0.62191 0.35906 -0.18573
|
|
169 10D+1 0.17864 0.12513 -0.21707 -0.01746 -0.14149
|
|
170 10D-1 0.30942 -0.07224 -0.01746 -0.23722 0.08169
|
|
171 10D+2 0.20199 0.11002 -0.15837 0.23368 -0.12270
|
|
172 10D-2 0.11662 -0.19056 0.41655 -0.15837 0.21253
|
|
173 11D 0 0.00000 -0.07240 0.58736 -0.33911 0.17109
|
|
174 11D+1 -0.14763 -0.13566 0.21188 0.02740 0.17809
|
|
175 11D-1 -0.25570 0.07832 0.02740 0.24352 -0.10282
|
|
176 11D+2 -0.23767 -0.12151 0.12380 -0.25401 0.11149
|
|
177 11D-2 -0.13722 0.21047 -0.39696 0.12380 -0.19310
|
|
178 12D 0 0.00000 0.15923 -0.29344 0.16942 0.50215
|
|
179 12D+1 -0.05181 0.27009 -0.31670 -0.10032 -0.55011
|
|
180 12D-1 -0.08973 -0.15594 -0.10032 -0.43255 0.31761
|
|
181 12D+2 0.50939 -0.12743 0.31036 0.74696 -0.38706
|
|
182 12D-2 0.29409 0.22072 0.38859 0.31036 0.67040
|
|
183 13F 0 0.00000 -0.09171 0.07519 -0.04341 0.14680
|
|
184 13F+1 -0.01851 -0.16502 -0.06345 0.05961 0.20063
|
|
185 13F-1 -0.03206 0.09528 0.05961 0.00539 -0.11583
|
|
186 13F+2 -0.22291 0.06507 -0.15382 -0.23015 -0.09775
|
|
187 13F-2 -0.12870 -0.11271 -0.05254 -0.15382 0.16931
|
|
188 13F+3 0.37555 0.00000 0.19872 0.34419 0.00000
|
|
189 13F-3 0.00000 -0.06927 0.06676 -0.03854 0.21130
|
|
190 14F 0 0.00000 0.09342 -0.06614 0.03818 -0.17230
|
|
191 14F+1 0.02085 0.12455 0.04581 -0.03552 -0.33023
|
|
192 14F-1 0.03611 -0.07191 -0.03552 0.00480 0.19066
|
|
193 14F+2 0.25551 -0.06229 0.18655 0.27660 0.12908
|
|
194 14F-2 0.14752 0.10790 0.06119 0.18655 -0.22357
|
|
195 14F+3 -0.42128 0.00000 -0.25571 -0.44290 0.00000
|
|
196 14F-3 0.00000 0.01587 -0.06250 0.03609 -0.31089
|
|
197 15G 0 0.00000 0.13840 0.02388 -0.01379 -0.14081
|
|
198 15G+1 0.04919 -0.01432 0.02471 0.02416 0.07131
|
|
199 15G-1 0.08519 0.00827 0.02416 0.05260 -0.04117
|
|
200 15G+2 -0.03161 -0.07486 0.00705 0.02178 0.11064
|
|
201 15G-2 -0.01825 0.12966 0.01364 0.00705 -0.19163
|
|
202 15G+3 -0.25848 0.00000 -0.13764 -0.23840 0.00000
|
|
203 15G-3 0.00000 -0.02279 0.01859 -0.01073 0.13739
|
|
204 15G+4 0.26551 -0.03166 0.14976 0.22787 0.07993
|
|
205 15G-4 -0.15329 -0.05484 -0.05494 -0.14976 0.13844
|
|
206 4 H 1S 0.00000 -0.47692 -0.10134 -0.05851 -0.32894
|
|
207 2S 0.00000 1.10441 0.21367 0.12336 0.80883
|
|
208 3S 0.00000 -2.65872 -0.51642 -0.29815 -1.79004
|
|
209 4S 0.00000 -3.74295 -0.62139 -0.35876 -2.49437
|
|
210 5S 0.00000 -0.08076 -0.04197 -0.02423 -0.09232
|
|
211 6PX 0.03360 0.04283 0.04155 -0.03666 0.06518
|
|
212 6PY -0.05820 0.02473 -0.03666 0.08388 0.03763
|
|
213 6PZ 0.00000 0.02355 0.01623 0.00937 -0.09276
|
|
214 7PX 0.02580 0.09529 0.03291 -0.03490 0.10941
|
|
215 7PY -0.04469 0.05501 -0.03490 0.07322 0.06317
|
|
216 7PZ 0.00000 0.01843 0.01473 0.00850 -0.06293
|
|
217 8PX -0.12531 -0.77902 -0.27537 0.17830 -0.74928
|
|
218 8PY 0.21704 -0.44977 0.17830 -0.48125 -0.43260
|
|
219 8PZ 0.00000 -0.14643 -0.14079 -0.08128 0.38293
|
|
220 9PX -0.14337 -1.44894 -0.39707 0.24378 -1.29350
|
|
221 9PY 0.24832 -0.83655 0.24378 -0.67857 -0.74680
|
|
222 9PZ 0.00000 -0.55478 -0.22438 -0.12955 0.36840
|
|
223 10D 0 0.00000 0.12597 0.62191 0.35906 -0.18573
|
|
224 10D+1 0.17864 -0.12513 -0.21707 0.01746 0.14149
|
|
225 10D-1 -0.30942 -0.07224 0.01746 -0.23722 0.08169
|
|
226 10D+2 -0.20199 0.11002 0.15837 0.23368 -0.12270
|
|
227 10D-2 0.11662 0.19056 0.41655 0.15837 -0.21253
|
|
228 11D 0 0.00000 -0.07240 -0.58736 -0.33911 0.17109
|
|
229 11D+1 -0.14763 0.13566 0.21188 -0.02740 -0.17809
|
|
230 11D-1 0.25570 0.07832 -0.02740 0.24352 -0.10282
|
|
231 11D+2 0.23767 -0.12151 -0.12380 -0.25401 0.11149
|
|
232 11D-2 -0.13722 -0.21047 -0.39696 -0.12380 0.19310
|
|
233 12D 0 0.00000 0.15923 0.29344 0.16942 0.50215
|
|
234 12D+1 -0.05181 -0.27009 -0.31670 0.10032 0.55011
|
|
235 12D-1 0.08973 -0.15594 0.10032 -0.43255 0.31761
|
|
236 12D+2 -0.50939 -0.12743 -0.31036 0.74696 -0.38706
|
|
237 12D-2 0.29409 -0.22072 0.38859 -0.31036 -0.67040
|
|
238 13F 0 0.00000 -0.09171 -0.07519 -0.04341 0.14680
|
|
239 13F+1 -0.01851 0.16502 -0.06345 -0.05961 -0.20063
|
|
240 13F-1 0.03206 0.09528 -0.05961 0.00539 -0.11583
|
|
241 13F+2 0.22291 0.06507 0.15382 -0.23015 -0.09775
|
|
242 13F-2 -0.12870 0.11271 -0.05254 0.15382 -0.16931
|
|
243 13F+3 0.37555 0.00000 0.19872 -0.34419 0.00000
|
|
244 13F-3 0.00000 -0.06927 -0.06676 -0.03854 0.21130
|
|
245 14F 0 0.00000 0.09342 0.06614 0.03818 -0.17230
|
|
246 14F+1 0.02085 -0.12455 0.04581 0.03552 0.33023
|
|
247 14F-1 -0.03611 -0.07191 0.03552 0.00480 0.19066
|
|
248 14F+2 -0.25551 -0.06229 -0.18655 0.27660 0.12908
|
|
249 14F-2 0.14752 -0.10790 0.06119 -0.18655 0.22357
|
|
250 14F+3 -0.42128 0.00000 -0.25571 0.44290 0.00000
|
|
251 14F-3 0.00000 0.01587 0.06250 0.03609 -0.31089
|
|
252 15G 0 0.00000 0.13840 -0.02388 -0.01379 -0.14081
|
|
253 15G+1 0.04919 0.01432 0.02471 -0.02416 -0.07131
|
|
254 15G-1 -0.08519 0.00827 -0.02416 0.05260 -0.04117
|
|
255 15G+2 0.03161 -0.07486 -0.00705 0.02178 0.11064
|
|
256 15G-2 -0.01825 -0.12966 0.01364 -0.00705 0.19163
|
|
257 15G+3 -0.25848 0.00000 -0.13764 0.23840 0.00000
|
|
258 15G-3 0.00000 -0.02279 -0.01859 -0.01073 0.13739
|
|
259 15G+4 -0.26551 -0.03166 -0.14976 0.22787 0.07993
|
|
260 15G-4 -0.15329 0.05484 -0.05494 0.14976 -0.13844
|
|
231 232 233 234 235
|
|
(E)--V (E)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 13.97764 13.97764 14.02233 14.03601 14.03601
|
|
1 1 Si 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 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX -0.23347 0.00000 0.00000 0.00000 -0.58789
|
|
9 8PY 0.00000 -0.23347 0.00000 0.58789 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX -0.44592 0.00000 0.00000 0.00000 -1.04346
|
|
12 9PY 0.00000 -0.44592 0.00000 1.04346 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX -1.05588 0.00000 0.00000 0.00000 -1.78997
|
|
15 10PY 0.00000 -1.05588 0.00000 1.78997 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 3.57489 0.00000 0.00000 0.00000 5.93434
|
|
18 11PY 0.00000 3.57489 0.00000 -5.93434 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 2.60656 0.00000 0.00000 0.00000 5.56063
|
|
21 12PY 0.00000 2.60656 0.00000 -5.56063 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.04379 0.00000 0.00000 0.00000 0.28616
|
|
24 13PY 0.00000 0.04379 0.00000 -0.28616 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 -0.32191 0.00000 0.00000 0.00000 -1.10131
|
|
28 14D-1 0.00000 -0.32191 0.00000 1.10131 0.00000
|
|
29 14D+2 0.00000 -0.38518 0.00000 1.65577 0.00000
|
|
30 14D-2 -0.38518 0.00000 0.00000 0.00000 -1.65577
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 -0.79936 0.00000 0.00000 0.00000 -2.14330
|
|
33 15D-1 0.00000 -0.79936 0.00000 2.14330 0.00000
|
|
34 15D+2 0.00000 -0.57848 0.00000 3.09533 0.00000
|
|
35 15D-2 -0.57848 0.00000 0.00000 0.00000 -3.09533
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 -0.13675 0.00000 0.00000 0.00000 -0.26174
|
|
38 16D-1 0.00000 -0.13675 0.00000 0.26174 0.00000
|
|
39 16D+2 0.00000 -0.19679 0.00000 0.44109 0.00000
|
|
40 16D-2 -0.19679 0.00000 0.00000 0.00000 -0.44109
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.05150 0.00000 0.00000 0.00000 0.10598
|
|
43 17D-1 0.00000 0.05150 0.00000 -0.10598 0.00000
|
|
44 17D+2 0.00000 0.04091 0.00000 -0.17200 0.00000
|
|
45 17D-2 0.04091 0.00000 0.00000 0.00000 0.17200
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 -0.24705 0.00000 0.00000 0.00000 -0.13913
|
|
48 18F-1 0.00000 -0.24705 0.00000 0.13913 0.00000
|
|
49 18F+2 0.00000 0.07314 0.00000 -0.46162 0.00000
|
|
50 18F-2 0.07314 0.00000 0.00000 0.00000 0.46162
|
|
51 18F+3 0.00000 0.00000 0.59034 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 -0.39823 0.00000 0.00000 0.00000 -0.24101
|
|
55 19F-1 0.00000 -0.39823 0.00000 0.24101 0.00000
|
|
56 19F+2 0.00000 -0.11433 0.00000 -0.69743 0.00000
|
|
57 19F-2 -0.11433 0.00000 0.00000 0.00000 0.69743
|
|
58 19F+3 0.00000 0.00000 0.77804 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 -0.25328 0.00000 0.00000 0.00000 -0.18287
|
|
62 20F-1 0.00000 -0.25328 0.00000 0.18287 0.00000
|
|
63 20F+2 0.00000 -0.00196 0.00000 -0.42552 0.00000
|
|
64 20F-2 -0.00196 0.00000 0.00000 0.00000 0.42552
|
|
65 20F+3 0.00000 0.00000 0.22298 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.16069 0.00000 0.00000 0.00000 0.14432
|
|
69 21G-1 0.00000 0.16069 0.00000 -0.14432 0.00000
|
|
70 21G+2 0.00000 0.02944 0.00000 0.03825 0.00000
|
|
71 21G-2 0.02944 0.00000 0.00000 0.00000 -0.03825
|
|
72 21G+3 0.00000 0.00000 -0.45681 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.33158 0.00000 -0.11512 0.00000
|
|
75 21G-4 -0.33158 0.00000 0.00000 0.00000 -0.11512
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.09730 0.00000 0.00000 0.00000 0.19656
|
|
78 22G-1 0.00000 0.09730 0.00000 -0.19656 0.00000
|
|
79 22G+2 0.00000 0.10919 0.00000 -0.01510 0.00000
|
|
80 22G-2 0.10919 0.00000 0.00000 0.00000 0.01510
|
|
81 22G+3 0.00000 0.00000 -0.30499 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.44736 0.00000 -0.13639 0.00000
|
|
84 22G-4 -0.44736 0.00000 0.00000 0.00000 -0.13639
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.02137 0.00000 0.00000 0.00000 -0.00555
|
|
87 23H-1 0.00000 0.02137 0.00000 0.00555 0.00000
|
|
88 23H+2 0.00000 0.03510 0.00000 0.04974 0.00000
|
|
89 23H-2 0.03510 0.00000 0.00000 0.00000 -0.04974
|
|
90 23H+3 0.00000 0.00000 0.28234 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 -0.19825 0.00000 -0.03564 0.00000
|
|
93 23H-4 0.19825 0.00000 0.00000 0.00000 -0.03564
|
|
94 23H+5 -0.05653 0.00000 0.00000 0.00000 0.07013
|
|
95 23H-5 0.00000 0.05653 0.00000 0.07013 0.00000
|
|
96 2 H 1S 0.00000 -0.26352 0.00000 1.30045 0.00000
|
|
97 2S 0.00000 0.71677 0.00000 -2.93066 0.00000
|
|
98 3S 0.00000 -1.66512 0.00000 4.46203 0.00000
|
|
99 4S 0.00000 -2.75470 0.00000 6.70887 0.00000
|
|
100 5S 0.00000 -0.10667 0.00000 0.58255 0.00000
|
|
101 6PX 0.07943 0.00000 -0.06398 0.00000 -0.02342
|
|
102 6PY 0.00000 -0.03755 0.00000 0.26497 0.00000
|
|
103 6PZ 0.00000 0.05077 0.00000 -0.06327 0.00000
|
|
104 7PX 0.06383 0.00000 -0.05203 0.00000 -0.00074
|
|
105 7PY 0.00000 -0.11111 0.00000 0.28325 0.00000
|
|
106 7PZ 0.00000 0.06835 0.00000 -0.07759 0.00000
|
|
107 8PX -0.37538 0.00000 0.31342 0.00000 0.03173
|
|
108 8PY 0.00000 0.81544 0.00000 -1.80175 0.00000
|
|
109 8PZ 0.00000 -0.42324 0.00000 0.48801 0.00000
|
|
110 9PX -0.67355 0.00000 0.76196 0.00000 0.12465
|
|
111 9PY 0.00000 1.37521 0.00000 -3.77928 0.00000
|
|
112 9PZ 0.00000 -0.81562 0.00000 0.98741 0.00000
|
|
113 10D 0 0.00000 0.55393 0.00000 0.10629 0.00000
|
|
114 10D+1 -0.66266 0.00000 0.77605 0.00000 0.10880
|
|
115 10D-1 0.00000 0.40857 0.00000 0.04540 0.00000
|
|
116 10D+2 0.00000 -0.32215 0.00000 -0.34471 0.00000
|
|
117 10D-2 0.02968 0.00000 -0.03224 0.00000 0.07482
|
|
118 11D 0 0.00000 -0.48933 0.00000 -0.06513 0.00000
|
|
119 11D+1 0.64784 0.00000 -0.74214 0.00000 -0.10577
|
|
120 11D-1 0.00000 -0.40067 0.00000 -0.02628 0.00000
|
|
121 11D+2 0.00000 0.33673 0.00000 0.38449 0.00000
|
|
122 11D-2 -0.08027 0.00000 0.08611 0.00000 -0.03867
|
|
123 12D 0 0.00000 0.28717 0.00000 -0.66955 0.00000
|
|
124 12D+1 -0.50225 0.00000 0.34783 0.00000 0.01285
|
|
125 12D-1 0.00000 0.81590 0.00000 -0.68816 0.00000
|
|
126 12D+2 0.00000 0.37968 0.00000 -1.46829 0.00000
|
|
127 12D-2 0.68491 0.00000 -0.59581 0.00000 -0.08573
|
|
128 13F 0 0.00000 -0.10655 0.00000 0.13210 0.00000
|
|
129 13F+1 -0.08707 0.00000 0.05451 0.00000 0.05887
|
|
130 13F-1 0.00000 -0.07834 0.00000 -0.15548 0.00000
|
|
131 13F+2 0.00000 -0.22170 0.00000 0.10244 0.00000
|
|
132 13F-2 -0.23603 0.00000 -0.01839 0.00000 -0.00294
|
|
133 13F+3 -0.26105 0.00000 0.23197 0.00000 0.07787
|
|
134 13F-3 0.00000 0.06648 0.00000 -0.21493 0.00000
|
|
135 14F 0 0.00000 0.15575 0.00000 -0.21114 0.00000
|
|
136 14F+1 0.10786 0.00000 -0.09587 0.00000 -0.06590
|
|
137 14F-1 0.00000 0.10148 0.00000 0.24317 0.00000
|
|
138 14F+2 0.00000 0.31196 0.00000 -0.20376 0.00000
|
|
139 14F-2 0.26031 0.00000 0.03670 0.00000 0.02283
|
|
140 14F+3 0.37422 0.00000 -0.32518 0.00000 -0.07450
|
|
141 14F-3 0.00000 -0.17522 0.00000 0.33191 0.00000
|
|
142 15G 0 0.00000 0.10389 0.00000 0.05089 0.00000
|
|
143 15G+1 0.08486 0.00000 0.01100 0.00000 -0.03026
|
|
144 15G-1 0.00000 -0.04438 0.00000 0.12034 0.00000
|
|
145 15G+2 0.00000 0.12515 0.00000 0.08568 0.00000
|
|
146 15G-2 -0.07406 0.00000 0.13513 0.00000 0.07231
|
|
147 15G+3 0.16626 0.00000 0.04268 0.00000 0.00441
|
|
148 15G-3 0.00000 -0.17857 0.00000 0.03690 0.00000
|
|
149 15G+4 0.00000 -0.13920 0.00000 0.04991 0.00000
|
|
150 15G-4 -0.22540 0.00000 0.25520 0.00000 0.06436
|
|
151 3 H 1S -0.22821 0.13176 0.00000 -0.65023 -1.12622
|
|
152 2S 0.62074 -0.35838 0.00000 1.46533 2.53803
|
|
153 3S -1.44203 0.83256 0.00000 -2.23101 -3.86423
|
|
154 4S -2.38564 1.37735 0.00000 -3.35444 -5.81005
|
|
155 5S -0.09238 0.05333 0.00000 -0.29127 -0.50450
|
|
156 6PX -0.00831 0.05065 0.03199 -0.10459 -0.20458
|
|
157 6PY 0.05065 0.05018 0.05541 0.08380 0.10459
|
|
158 6PZ 0.04397 -0.02539 0.00000 0.03163 0.05479
|
|
159 7PX -0.06737 0.07575 0.02602 -0.12233 -0.21262
|
|
160 7PY 0.07575 0.02010 0.04506 0.07136 0.12233
|
|
161 7PZ 0.05919 -0.03418 0.00000 0.03879 0.06719
|
|
162 8PX 0.51774 -0.51564 -0.15671 0.76644 1.35924
|
|
163 8PY -0.51564 -0.07767 -0.27143 -0.47424 -0.76644
|
|
164 8PZ -0.36654 0.21162 0.00000 -0.24401 -0.42263
|
|
165 9PX 0.86302 -0.88714 -0.38098 1.58250 2.86562
|
|
166 9PY -0.88714 -0.16136 -0.65987 -1.03831 -1.58250
|
|
167 9PZ -0.70635 0.40781 0.00000 -0.49370 -0.85512
|
|
168 10D 0 0.47972 -0.27697 0.00000 -0.05314 -0.09205
|
|
169 10D+1 0.14076 -0.46386 -0.38803 -0.06677 -0.00685
|
|
170 10D-1 -0.46386 -0.39486 -0.67208 -0.07025 0.06677
|
|
171 10D+2 0.15235 -0.05827 0.02792 -0.14229 -0.11686
|
|
172 10D-2 -0.23419 0.15235 0.01612 0.11686 0.27724
|
|
173 11D 0 -0.42378 0.24467 0.00000 0.03256 0.05640
|
|
174 11D+1 -0.13854 0.45402 0.37107 0.05718 -0.00673
|
|
175 11D-1 0.45402 0.38571 0.64271 0.07276 -0.05718
|
|
176 11D+2 -0.18057 0.02398 -0.07457 0.12512 0.14974
|
|
177 11D-2 0.23248 -0.18057 -0.04305 -0.14974 -0.29803
|
|
178 12D 0 0.24870 -0.14358 0.00000 0.33477 0.57985
|
|
179 12D+1 0.48636 -0.57078 -0.17391 0.29242 0.51933
|
|
180 12D-1 -0.57078 -0.17271 -0.30123 -0.18168 -0.29242
|
|
181 12D+2 0.13217 0.60861 0.51598 -0.30277 -0.67291
|
|
182 12D-2 0.45599 0.13217 0.29790 0.67291 1.07979
|
|
183 13F 0 -0.09228 0.05328 0.00000 -0.06605 -0.11440
|
|
184 13F+1 -0.08053 -0.00378 -0.02726 0.04184 0.13133
|
|
185 13F-1 -0.00378 -0.08489 -0.04721 -0.08302 -0.04184
|
|
186 13F+2 -0.00621 -0.23245 0.01592 0.02781 0.04308
|
|
187 13F-2 -0.22528 -0.00621 0.00919 -0.04308 -0.07756
|
|
188 13F+3 0.13053 0.22608 0.23197 0.06744 -0.03893
|
|
189 13F-3 0.05758 -0.03324 0.00000 0.10747 0.18614
|
|
190 14F 0 0.13488 -0.07787 0.00000 0.10557 0.18285
|
|
191 14F+1 0.10307 0.00276 0.04794 -0.07676 -0.19885
|
|
192 14F-1 0.00276 0.10626 0.08303 0.11022 0.07676
|
|
193 14F+2 -0.02236 0.27322 -0.03178 -0.06806 -0.07834
|
|
194 14F-2 0.29905 -0.02236 -0.01835 0.07834 0.15853
|
|
195 14F+3 -0.18711 -0.32408 -0.32518 -0.06452 0.03725
|
|
196 14F-3 -0.15174 0.08761 0.00000 -0.16596 -0.28745
|
|
197 15G 0 0.08997 -0.05194 0.00000 -0.02545 -0.04407
|
|
198 15G+1 -0.01207 0.05596 -0.00550 -0.03901 -0.09782
|
|
199 15G-1 0.05596 0.05255 -0.00953 0.05278 0.03901
|
|
200 15G+2 -0.08626 -0.02426 -0.11702 -0.03281 0.06841
|
|
201 15G-2 0.07535 -0.08626 -0.06756 -0.06841 -0.04618
|
|
202 15G+3 -0.08313 -0.14398 0.04268 0.00382 -0.00220
|
|
203 15G-3 -0.15464 0.08928 0.00000 -0.01845 -0.03195
|
|
204 15G+4 0.15788 0.13425 0.22101 0.06075 -0.00626
|
|
205 15G-4 0.04805 -0.15788 -0.12760 -0.00626 0.05352
|
|
206 4 H 1S 0.22821 0.13176 0.00000 -0.65023 1.12622
|
|
207 2S -0.62074 -0.35838 0.00000 1.46533 -2.53803
|
|
208 3S 1.44203 0.83256 0.00000 -2.23101 3.86423
|
|
209 4S 2.38564 1.37735 0.00000 -3.35444 5.81005
|
|
210 5S 0.09238 0.05333 0.00000 -0.29127 0.50450
|
|
211 6PX -0.00831 -0.05065 0.03199 0.10459 -0.20458
|
|
212 6PY -0.05065 0.05018 -0.05541 0.08380 -0.10459
|
|
213 6PZ -0.04397 -0.02539 0.00000 0.03163 -0.05479
|
|
214 7PX -0.06737 -0.07575 0.02602 0.12233 -0.21262
|
|
215 7PY -0.07575 0.02010 -0.04506 0.07136 -0.12233
|
|
216 7PZ -0.05919 -0.03418 0.00000 0.03879 -0.06719
|
|
217 8PX 0.51774 0.51564 -0.15671 -0.76644 1.35924
|
|
218 8PY 0.51564 -0.07767 0.27143 -0.47424 0.76644
|
|
219 8PZ 0.36654 0.21162 0.00000 -0.24401 0.42263
|
|
220 9PX 0.86302 0.88714 -0.38098 -1.58250 2.86562
|
|
221 9PY 0.88714 -0.16136 0.65987 -1.03831 1.58250
|
|
222 9PZ 0.70635 0.40781 0.00000 -0.49370 0.85512
|
|
223 10D 0 -0.47972 -0.27697 0.00000 -0.05314 0.09205
|
|
224 10D+1 0.14076 0.46386 -0.38803 0.06677 -0.00685
|
|
225 10D-1 0.46386 -0.39486 0.67208 -0.07025 -0.06677
|
|
226 10D+2 -0.15235 -0.05827 -0.02792 -0.14229 0.11686
|
|
227 10D-2 -0.23419 -0.15235 0.01612 -0.11686 0.27724
|
|
228 11D 0 0.42378 0.24467 0.00000 0.03256 -0.05640
|
|
229 11D+1 -0.13854 -0.45402 0.37107 -0.05718 -0.00673
|
|
230 11D-1 -0.45402 0.38571 -0.64271 0.07276 0.05718
|
|
231 11D+2 0.18057 0.02398 0.07457 0.12512 -0.14974
|
|
232 11D-2 0.23248 0.18057 -0.04305 0.14974 -0.29803
|
|
233 12D 0 -0.24870 -0.14358 0.00000 0.33477 -0.57985
|
|
234 12D+1 0.48636 0.57078 -0.17391 -0.29242 0.51933
|
|
235 12D-1 0.57078 -0.17271 0.30123 -0.18168 0.29242
|
|
236 12D+2 -0.13217 0.60861 -0.51598 -0.30277 0.67291
|
|
237 12D-2 0.45599 -0.13217 0.29790 -0.67291 1.07979
|
|
238 13F 0 0.09228 0.05328 0.00000 -0.06605 0.11440
|
|
239 13F+1 -0.08053 0.00378 -0.02726 -0.04184 0.13133
|
|
240 13F-1 0.00378 -0.08489 0.04721 -0.08302 0.04184
|
|
241 13F+2 0.00621 -0.23245 -0.01592 0.02781 -0.04308
|
|
242 13F-2 -0.22528 0.00621 0.00919 0.04308 -0.07756
|
|
243 13F+3 0.13053 -0.22608 0.23197 -0.06744 -0.03893
|
|
244 13F-3 -0.05758 -0.03324 0.00000 0.10747 -0.18614
|
|
245 14F 0 -0.13488 -0.07787 0.00000 0.10557 -0.18285
|
|
246 14F+1 0.10307 -0.00276 0.04794 0.07676 -0.19885
|
|
247 14F-1 -0.00276 0.10626 -0.08303 0.11022 -0.07676
|
|
248 14F+2 0.02236 0.27322 0.03178 -0.06806 0.07834
|
|
249 14F-2 0.29905 0.02236 -0.01835 -0.07834 0.15853
|
|
250 14F+3 -0.18711 0.32408 -0.32518 0.06452 0.03725
|
|
251 14F-3 0.15174 0.08761 0.00000 -0.16596 0.28745
|
|
252 15G 0 -0.08997 -0.05194 0.00000 -0.02545 0.04407
|
|
253 15G+1 -0.01207 -0.05596 -0.00550 0.03901 -0.09782
|
|
254 15G-1 -0.05596 0.05255 0.00953 0.05278 -0.03901
|
|
255 15G+2 0.08626 -0.02426 0.11702 -0.03281 -0.06841
|
|
256 15G-2 0.07535 0.08626 -0.06756 0.06841 -0.04618
|
|
257 15G+3 -0.08313 0.14398 0.04268 -0.00382 -0.00220
|
|
258 15G-3 0.15464 0.08928 0.00000 -0.01845 0.03195
|
|
259 15G+4 -0.15788 0.13425 -0.22101 0.06075 0.00626
|
|
260 15G-4 0.04805 0.15788 -0.12760 0.00626 0.05352
|
|
236 237 238 239 240
|
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 14.04289 14.08874 14.08874 14.26506 14.37017
|
|
1 1 Si 1S 0.00287 0.00000 0.00000 -0.02418 0.00000
|
|
2 2S 0.00898 0.00000 0.00000 -0.12958 0.00000
|
|
3 3S 0.03969 0.00000 0.00000 -0.31434 0.00000
|
|
4 4S 0.14338 0.00000 0.00000 -1.77574 0.00000
|
|
5 5S -1.03832 0.00000 0.00000 4.44140 0.00000
|
|
6 6S 1.89300 0.00000 0.00000 6.07997 0.00000
|
|
7 7S 0.09814 0.00000 0.00000 1.66315 0.00000
|
|
8 8PX 0.00000 -0.02861 0.00000 0.00000 0.04966
|
|
9 8PY 0.00000 0.00000 -0.02861 0.00000 0.00000
|
|
10 8PZ -0.03069 0.00000 0.00000 -0.80397 0.00000
|
|
11 9PX 0.00000 -0.09055 0.00000 0.00000 0.07138
|
|
12 9PY 0.00000 0.00000 -0.09055 0.00000 0.00000
|
|
13 9PZ -0.08908 0.00000 0.00000 -1.41514 0.00000
|
|
14 10PX 0.00000 -0.44848 0.00000 0.00000 -0.03720
|
|
15 10PY 0.00000 0.00000 -0.44848 0.00000 0.00000
|
|
16 10PZ -0.37263 0.00000 0.00000 -1.26411 0.00000
|
|
17 11PX 0.00000 1.62063 0.00000 0.00000 0.41058
|
|
18 11PY 0.00000 0.00000 1.62063 0.00000 0.00000
|
|
19 11PZ 1.04995 0.00000 0.00000 -0.62902 0.00000
|
|
20 12PX 0.00000 0.36371 0.00000 0.00000 0.06132
|
|
21 12PY 0.00000 0.00000 0.36371 0.00000 0.00000
|
|
22 12PZ 0.15693 0.00000 0.00000 -1.29329 0.00000
|
|
23 13PX 0.00000 -0.00414 0.00000 0.00000 0.03035
|
|
24 13PY 0.00000 0.00000 -0.00414 0.00000 0.00000
|
|
25 13PZ 0.01376 0.00000 0.00000 -0.09923 0.00000
|
|
26 14D 0 -0.35640 0.00000 0.00000 -0.54993 0.00000
|
|
27 14D+1 0.00000 -0.07751 0.00000 0.00000 -0.30210
|
|
28 14D-1 0.00000 0.00000 -0.07751 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.39016 0.00000 0.00000
|
|
30 14D-2 0.00000 0.39016 0.00000 0.00000 0.10190
|
|
31 15D 0 -0.98214 0.00000 0.00000 -1.04569 0.00000
|
|
32 15D+1 0.00000 -0.74182 0.00000 0.00000 -0.51773
|
|
33 15D-1 0.00000 0.00000 -0.74182 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.98615 0.00000 0.00000
|
|
35 15D-2 0.00000 0.98615 0.00000 0.00000 0.05278
|
|
36 16D 0 0.04572 0.00000 0.00000 -0.47822 0.00000
|
|
37 16D+1 0.00000 -0.13395 0.00000 0.00000 0.14693
|
|
38 16D-1 0.00000 0.00000 -0.13395 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 -0.02705 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.02705 0.00000 0.00000 -0.01700
|
|
41 17D 0 0.03029 0.00000 0.00000 0.13423 0.00000
|
|
42 17D+1 0.00000 0.09713 0.00000 0.00000 -0.09186
|
|
43 17D-1 0.00000 0.00000 0.09713 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 -0.06893 0.00000 0.00000
|
|
45 17D-2 0.00000 -0.06893 0.00000 0.00000 0.02215
|
|
46 18F 0 -0.03827 0.00000 0.00000 0.11976 0.00000
|
|
47 18F+1 0.00000 0.05449 0.00000 0.00000 0.19937
|
|
48 18F-1 0.00000 0.00000 0.05449 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 -0.30079 0.00000 0.00000
|
|
50 18F-2 0.00000 -0.30079 0.00000 0.00000 0.12139
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -0.49407 0.00000 0.00000 -0.18318 0.00000
|
|
53 19F 0 -0.19292 0.00000 0.00000 -0.27122 0.00000
|
|
54 19F+1 0.00000 0.01167 0.00000 0.00000 0.16351
|
|
55 19F-1 0.00000 0.00000 0.01167 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 -0.36627 0.00000 0.00000
|
|
57 19F-2 0.00000 -0.36627 0.00000 0.00000 0.07174
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.69691 0.00000 0.00000 0.10286 0.00000
|
|
60 20F 0 -0.16267 0.00000 0.00000 0.32889 0.00000
|
|
61 20F+1 0.00000 -0.03225 0.00000 0.00000 -0.14595
|
|
62 20F-1 0.00000 0.00000 -0.03225 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 -0.03894 0.00000 0.00000
|
|
64 20F-2 0.00000 -0.03894 0.00000 0.00000 -0.10969
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 -0.01906 0.00000 0.00000 -0.62812 0.00000
|
|
67 21G 0 0.22237 0.00000 0.00000 0.13070 0.00000
|
|
68 21G+1 0.00000 0.09159 0.00000 0.00000 0.01475
|
|
69 21G-1 0.00000 0.00000 0.09159 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.14501 0.00000 0.00000
|
|
71 21G-2 0.00000 0.14501 0.00000 0.00000 -0.09043
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.11885 0.00000 0.00000 -0.35415 0.00000
|
|
74 21G+4 0.00000 0.00000 -0.06678 0.00000 0.00000
|
|
75 21G-4 0.00000 0.06678 0.00000 0.00000 0.08691
|
|
76 22G 0 0.25553 0.00000 0.00000 0.10795 0.00000
|
|
77 22G+1 0.00000 0.13533 0.00000 0.00000 -0.02809
|
|
78 22G-1 0.00000 0.00000 0.13533 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 -0.14363 0.00000 0.00000
|
|
80 22G-2 0.00000 -0.14363 0.00000 0.00000 0.20990
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 -0.22696 0.00000 0.00000 0.05846 0.00000
|
|
83 22G+4 0.00000 0.00000 0.39536 0.00000 0.00000
|
|
84 22G-4 0.00000 -0.39536 0.00000 0.00000 -0.15480
|
|
85 23H 0 -0.02099 0.00000 0.00000 0.01617 0.00000
|
|
86 23H+1 0.00000 -0.06185 0.00000 0.00000 0.11712
|
|
87 23H-1 0.00000 0.00000 -0.06185 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.04371 0.00000 0.00000
|
|
89 23H-2 0.00000 0.04371 0.00000 0.00000 -0.00271
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.18214 0.00000 0.00000 0.13291 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.16302 0.00000 0.00000
|
|
93 23H-4 0.00000 0.16302 0.00000 0.00000 -0.01390
|
|
94 23H+5 0.00000 0.22289 0.00000 0.00000 -0.13583
|
|
95 23H-5 0.00000 0.00000 -0.22289 0.00000 0.00000
|
|
96 2 H 1S -0.05600 0.00000 -0.06345 -0.61971 0.00000
|
|
97 2S 0.12651 0.00000 0.17693 1.33641 0.00000
|
|
98 3S -0.62463 0.00000 -0.02969 -0.91253 0.00000
|
|
99 4S -0.29280 0.00000 -0.42847 -3.39235 0.00000
|
|
100 5S -0.00901 0.00000 -0.00053 -0.35590 0.00000
|
|
101 6PX 0.00000 0.09192 0.00000 0.00000 0.02932
|
|
102 6PY 0.01112 0.00000 -0.01169 -0.13838 0.00000
|
|
103 6PZ 0.06605 0.00000 -0.00905 0.08501 0.00000
|
|
104 7PX 0.00000 0.06493 0.00000 0.00000 -0.00768
|
|
105 7PY 0.00918 0.00000 -0.03778 -0.08298 0.00000
|
|
106 7PZ 0.04477 0.00000 0.00060 0.04995 0.00000
|
|
107 8PX 0.00000 -0.41856 0.00000 0.00000 0.04449
|
|
108 8PY 0.03654 0.00000 0.16244 0.30481 0.00000
|
|
109 8PZ -0.32091 0.00000 0.03156 -0.32061 0.00000
|
|
110 9PX 0.00000 -0.84845 0.00000 0.00000 -0.13755
|
|
111 9PY -0.16595 0.00000 0.47889 2.19276 0.00000
|
|
112 9PZ -0.55489 0.00000 -0.07078 -0.87530 0.00000
|
|
113 10D 0 -0.65343 0.00000 0.22378 0.25023 0.00000
|
|
114 10D+1 0.00000 0.99390 0.00000 0.00000 0.02410
|
|
115 10D-1 -0.18685 0.00000 0.24323 0.23473 0.00000
|
|
116 10D+2 0.42935 0.00000 -0.17505 0.32834 0.00000
|
|
117 10D-2 0.00000 0.20156 0.00000 0.00000 0.04659
|
|
118 11D 0 0.66248 0.00000 -0.22527 -0.30460 0.00000
|
|
119 11D+1 0.00000 -0.97488 0.00000 0.00000 -0.02422
|
|
120 11D-1 0.14726 0.00000 -0.23137 -0.30206 0.00000
|
|
121 11D+2 -0.41294 0.00000 0.18842 -0.43111 0.00000
|
|
122 11D-2 0.00000 -0.26038 0.00000 0.00000 -0.09615
|
|
123 12D 0 -0.66362 0.00000 0.35310 0.42693 0.00000
|
|
124 12D+1 0.00000 0.35112 0.00000 0.00000 0.03913
|
|
125 12D-1 0.34276 0.00000 0.13258 0.85257 0.00000
|
|
126 12D+2 0.06032 0.00000 0.07617 0.92050 0.00000
|
|
127 12D-2 0.00000 0.98667 0.00000 0.00000 0.17219
|
|
128 13F 0 -0.03772 0.00000 -0.02755 -0.13877 0.00000
|
|
129 13F+1 0.00000 -0.15409 0.00000 0.00000 -0.03638
|
|
130 13F-1 -0.25701 0.00000 0.10689 0.09529 0.00000
|
|
131 13F+2 -0.12334 0.00000 0.01729 -0.19954 0.00000
|
|
132 13F-2 0.00000 0.01354 0.00000 0.00000 0.00689
|
|
133 13F+3 0.00000 -0.40447 0.00000 0.00000 -0.12555
|
|
134 13F-3 0.06577 0.00000 -0.09161 0.19384 0.00000
|
|
135 14F 0 0.06885 0.00000 0.04329 0.21543 0.00000
|
|
136 14F+1 0.00000 0.16011 0.00000 0.00000 0.04889
|
|
137 14F-1 0.32437 0.00000 -0.15358 -0.10492 0.00000
|
|
138 14F+2 0.16858 0.00000 -0.01123 0.31777 0.00000
|
|
139 14F-2 0.00000 0.09678 0.00000 0.00000 -0.01286
|
|
140 14F+3 0.00000 0.55376 0.00000 0.00000 0.13843
|
|
141 14F-3 -0.00332 0.00000 0.03258 -0.28371 0.00000
|
|
142 15G 0 0.12902 0.00000 -0.02079 -0.01142 0.00000
|
|
143 15G+1 0.00000 0.04754 0.00000 0.00000 0.01737
|
|
144 15G-1 -0.02272 0.00000 -0.01059 -0.14290 0.00000
|
|
145 15G+2 0.15528 0.00000 -0.07296 -0.02345 0.00000
|
|
146 15G-2 0.00000 -0.02882 0.00000 0.00000 -0.04257
|
|
147 15G+3 0.00000 0.21075 0.00000 0.00000 -0.01814
|
|
148 15G-3 -0.07719 0.00000 0.00834 -0.16819 0.00000
|
|
149 15G+4 0.04850 0.00000 -0.03464 -0.14345 0.00000
|
|
150 15G-4 0.00000 -0.29386 0.00000 0.00000 -0.07905
|
|
151 3 H 1S -0.05600 -0.05495 0.03172 -0.61971 0.04279
|
|
152 2S 0.12651 0.15322 -0.08846 1.33641 -0.06898
|
|
153 3S -0.62463 -0.02571 0.01485 -0.91253 0.01468
|
|
154 4S -0.29280 -0.37106 0.21423 -3.39235 -0.33448
|
|
155 5S -0.00901 -0.00046 0.00026 -0.35590 0.00251
|
|
156 6PX 0.00963 0.01422 0.04486 -0.11984 0.03136
|
|
157 6PY -0.00556 0.04486 0.06602 0.06919 -0.00117
|
|
158 6PZ 0.06605 -0.00784 0.00452 0.08501 0.02591
|
|
159 7PX 0.00795 -0.01210 0.04447 -0.07186 0.00055
|
|
160 7PY -0.00459 0.04447 0.03925 0.04149 -0.00476
|
|
161 7PZ 0.04477 0.00052 -0.00030 0.04995 0.03020
|
|
162 8PX 0.03164 0.01719 -0.25158 0.26397 0.00551
|
|
163 8PY -0.01827 -0.25158 -0.27331 -0.15240 0.02251
|
|
164 8PZ -0.32091 0.02733 -0.01578 -0.32061 -0.23984
|
|
165 9PX -0.14372 0.14705 -0.57475 1.89899 0.28536
|
|
166 9PY 0.08298 -0.57475 -0.51662 -1.09638 -0.24417
|
|
167 9PZ -0.55489 -0.06129 0.03539 -0.87530 0.53639
|
|
168 10D 0 -0.65343 0.19380 -0.11189 0.25023 0.65681
|
|
169 10D+1 -0.16181 0.43090 0.32505 0.20328 -0.73992
|
|
170 10D-1 0.09342 0.32505 0.80623 -0.11736 0.44110
|
|
171 10D+2 -0.21467 0.16308 0.10741 -0.16417 -0.16149
|
|
172 10D-2 0.37183 -0.08090 0.16308 0.28435 0.32631
|
|
173 11D 0 0.66248 -0.19509 0.11263 -0.30460 -0.69889
|
|
174 11D+1 0.12753 -0.41725 -0.32195 -0.26159 0.80986
|
|
175 11D-1 -0.07363 -0.32195 -0.78900 0.15103 -0.48155
|
|
176 11D+2 0.20647 -0.19433 -0.14818 0.21556 0.14780
|
|
177 11D-2 -0.35762 0.07622 -0.19433 -0.37335 -0.35214
|
|
178 12D 0 -0.66362 0.30579 -0.17655 0.42693 0.39181
|
|
179 12D+1 0.29684 0.18722 0.09463 0.73834 -0.42741
|
|
180 12D-1 -0.17138 0.09463 0.29648 -0.42628 0.26936
|
|
181 12D+2 -0.03016 0.39426 0.75904 -0.46025 -0.07106
|
|
182 12D-2 0.05223 0.30379 0.39426 0.79718 0.29527
|
|
183 13F 0 -0.03772 -0.02386 0.01377 -0.13877 0.04549
|
|
184 13F+1 -0.22258 0.04165 -0.11301 0.08252 0.06599
|
|
185 13F-1 0.12851 -0.11301 -0.08884 -0.04764 -0.05911
|
|
186 13F+2 0.06167 -0.00163 0.01448 0.09977 -0.03276
|
|
187 13F-2 -0.10682 0.01636 -0.00163 -0.17280 0.06363
|
|
188 13F+3 0.00000 0.20223 0.35028 0.00000 0.06278
|
|
189 13F-3 0.06577 -0.07933 0.04580 0.19384 0.04372
|
|
190 14F 0 0.06885 0.03749 -0.02164 0.21543 -0.01850
|
|
191 14F+1 0.28091 -0.07515 0.13583 -0.09086 0.00182
|
|
192 14F-1 -0.16219 0.13583 0.08169 0.05246 0.02718
|
|
193 14F+2 -0.08429 0.04677 0.06978 -0.15888 -0.00035
|
|
194 14F-2 0.14599 0.01577 0.04677 0.27519 -0.01225
|
|
195 14F+3 0.00000 -0.27688 -0.47957 0.00000 -0.06921
|
|
196 14F-3 -0.00332 0.02821 -0.01629 -0.28371 -0.04914
|
|
197 15G 0 0.12902 -0.01800 0.01039 -0.01142 0.06883
|
|
198 15G+1 -0.01968 0.00394 0.02517 -0.12375 -0.00186
|
|
199 15G-1 0.01136 0.02517 0.03301 0.07145 0.01110
|
|
200 15G+2 -0.07764 0.01911 -0.03986 0.01173 -0.06860
|
|
201 15G-2 0.13447 -0.06193 0.01911 -0.02031 0.07624
|
|
202 15G+3 0.00000 -0.10537 -0.18251 0.00000 0.00907
|
|
203 15G-3 -0.07719 0.00722 -0.00417 -0.16819 -0.06727
|
|
204 15G+4 -0.02425 0.14224 0.21173 0.07172 0.04344
|
|
205 15G-4 -0.04200 -0.04748 -0.14224 0.12423 -0.00380
|
|
206 4 H 1S -0.05600 0.05495 0.03172 -0.61971 -0.04279
|
|
207 2S 0.12651 -0.15322 -0.08846 1.33641 0.06898
|
|
208 3S -0.62463 0.02571 0.01485 -0.91253 -0.01468
|
|
209 4S -0.29280 0.37106 0.21423 -3.39235 0.33448
|
|
210 5S -0.00901 0.00046 0.00026 -0.35590 -0.00251
|
|
211 6PX -0.00963 0.01422 -0.04486 0.11984 0.03136
|
|
212 6PY -0.00556 -0.04486 0.06602 0.06919 0.00117
|
|
213 6PZ 0.06605 0.00784 0.00452 0.08501 -0.02591
|
|
214 7PX -0.00795 -0.01210 -0.04447 0.07186 0.00055
|
|
215 7PY -0.00459 -0.04447 0.03925 0.04149 0.00476
|
|
216 7PZ 0.04477 -0.00052 -0.00030 0.04995 -0.03020
|
|
217 8PX -0.03164 0.01719 0.25158 -0.26397 0.00551
|
|
218 8PY -0.01827 0.25158 -0.27331 -0.15240 -0.02251
|
|
219 8PZ -0.32091 -0.02733 -0.01578 -0.32061 0.23984
|
|
220 9PX 0.14372 0.14705 0.57475 -1.89899 0.28536
|
|
221 9PY 0.08298 0.57475 -0.51662 -1.09638 0.24417
|
|
222 9PZ -0.55489 0.06129 0.03539 -0.87530 -0.53639
|
|
223 10D 0 -0.65343 -0.19380 -0.11189 0.25023 -0.65681
|
|
224 10D+1 0.16181 0.43090 -0.32505 -0.20328 -0.73992
|
|
225 10D-1 0.09342 -0.32505 0.80623 -0.11736 -0.44110
|
|
226 10D+2 -0.21467 -0.16308 0.10741 -0.16417 0.16149
|
|
227 10D-2 -0.37183 -0.08090 -0.16308 -0.28435 0.32631
|
|
228 11D 0 0.66248 0.19509 0.11263 -0.30460 0.69889
|
|
229 11D+1 -0.12753 -0.41725 0.32195 0.26159 0.80986
|
|
230 11D-1 -0.07363 0.32195 -0.78900 0.15103 0.48155
|
|
231 11D+2 0.20647 0.19433 -0.14818 0.21556 -0.14780
|
|
232 11D-2 0.35762 0.07622 0.19433 0.37335 -0.35214
|
|
233 12D 0 -0.66362 -0.30579 -0.17655 0.42693 -0.39181
|
|
234 12D+1 -0.29684 0.18722 -0.09463 -0.73834 -0.42741
|
|
235 12D-1 -0.17138 -0.09463 0.29648 -0.42628 -0.26936
|
|
236 12D+2 -0.03016 -0.39426 0.75904 -0.46025 0.07106
|
|
237 12D-2 -0.05223 0.30379 -0.39426 -0.79718 0.29527
|
|
238 13F 0 -0.03772 0.02386 0.01377 -0.13877 -0.04549
|
|
239 13F+1 0.22258 0.04165 0.11301 -0.08252 0.06599
|
|
240 13F-1 0.12851 0.11301 -0.08884 -0.04764 0.05911
|
|
241 13F+2 0.06167 0.00163 0.01448 0.09977 0.03276
|
|
242 13F-2 0.10682 0.01636 0.00163 0.17280 0.06363
|
|
243 13F+3 0.00000 0.20223 -0.35028 0.00000 0.06278
|
|
244 13F-3 0.06577 0.07933 0.04580 0.19384 -0.04372
|
|
245 14F 0 0.06885 -0.03749 -0.02164 0.21543 0.01850
|
|
246 14F+1 -0.28091 -0.07515 -0.13583 0.09086 0.00182
|
|
247 14F-1 -0.16219 -0.13583 0.08169 0.05246 -0.02718
|
|
248 14F+2 -0.08429 -0.04677 0.06978 -0.15888 0.00035
|
|
249 14F-2 -0.14599 0.01577 -0.04677 -0.27519 -0.01225
|
|
250 14F+3 0.00000 -0.27688 0.47957 0.00000 -0.06921
|
|
251 14F-3 -0.00332 -0.02821 -0.01629 -0.28371 0.04914
|
|
252 15G 0 0.12902 0.01800 0.01039 -0.01142 -0.06883
|
|
253 15G+1 0.01968 0.00394 -0.02517 0.12375 -0.00186
|
|
254 15G-1 0.01136 -0.02517 0.03301 0.07145 -0.01110
|
|
255 15G+2 -0.07764 -0.01911 -0.03986 0.01173 0.06860
|
|
256 15G-2 -0.13447 -0.06193 -0.01911 0.02031 0.07624
|
|
257 15G+3 0.00000 -0.10537 0.18251 0.00000 0.00907
|
|
258 15G-3 -0.07719 -0.00722 -0.00417 -0.16819 0.06727
|
|
259 15G+4 -0.02425 -0.14224 0.21173 0.07172 -0.04344
|
|
260 15G-4 0.04200 -0.04748 0.14224 -0.12423 -0.00380
|
|
241 242 243 244 245
|
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 14.37017 14.47303 14.50763 14.58424 14.58424
|
|
1 1 Si 1S 0.00000 0.00000 -0.00490 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.01773 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.06989 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.15747 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.27769 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 1.56165 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -0.06396 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.20443 0.00000
|
|
9 8PY 0.04966 0.00000 0.00000 0.00000 -0.20443
|
|
10 8PZ 0.00000 0.00000 0.06547 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.35942 0.00000
|
|
12 9PY 0.07138 0.00000 0.00000 0.00000 -0.35942
|
|
13 9PZ 0.00000 0.00000 0.07691 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.36865 0.00000
|
|
15 10PY -0.03720 0.00000 0.00000 0.00000 -0.36865
|
|
16 10PZ 0.00000 0.00000 -0.08859 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.19834 0.00000
|
|
18 11PY 0.41058 0.00000 0.00000 0.00000 -0.19834
|
|
19 11PZ 0.00000 0.00000 0.19681 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.36219 0.00000
|
|
21 12PY 0.06132 0.00000 0.00000 0.00000 -0.36219
|
|
22 12PZ 0.00000 0.00000 -0.74995 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.14190 0.00000
|
|
24 13PY 0.03035 0.00000 0.00000 0.00000 -0.14190
|
|
25 13PZ 0.00000 0.00000 0.07902 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.06742 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.11117 0.00000
|
|
28 14D-1 -0.30210 0.00000 0.00000 0.00000 0.11117
|
|
29 14D+2 0.10190 0.00000 0.00000 0.00000 0.51507
|
|
30 14D-2 0.00000 0.00000 0.00000 -0.51507 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.37917 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.04055 0.00000
|
|
33 15D-1 -0.51773 0.00000 0.00000 0.00000 -0.04055
|
|
34 15D+2 0.05278 0.00000 0.00000 0.00000 -0.28827
|
|
35 15D-2 0.00000 0.00000 0.00000 0.28827 0.00000
|
|
36 16D 0 0.00000 0.00000 -0.08687 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 -0.06897 0.00000
|
|
38 16D-1 0.14693 0.00000 0.00000 0.00000 0.06897
|
|
39 16D+2 -0.01700 0.00000 0.00000 0.00000 0.03958
|
|
40 16D-2 0.00000 0.00000 0.00000 -0.03958 0.00000
|
|
41 17D 0 0.00000 0.00000 0.11041 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.01903 0.00000
|
|
43 17D-1 -0.09186 0.00000 0.00000 0.00000 -0.01903
|
|
44 17D+2 0.02215 0.00000 0.00000 0.00000 0.10892
|
|
45 17D-2 0.00000 0.00000 0.00000 -0.10892 0.00000
|
|
46 18F 0 0.00000 0.00000 0.13773 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00714 0.00000
|
|
48 18F-1 0.19937 0.00000 0.00000 0.00000 -0.00714
|
|
49 18F+2 0.12139 0.00000 0.00000 0.00000 -0.23019
|
|
50 18F-2 0.00000 0.00000 0.00000 0.23019 0.00000
|
|
51 18F+3 0.00000 0.37001 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.01982 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.02304 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.13264 0.00000
|
|
55 19F-1 0.16351 0.00000 0.00000 0.00000 -0.13264
|
|
56 19F+2 0.07174 0.00000 0.00000 0.00000 0.11869
|
|
57 19F-2 0.00000 0.00000 0.00000 -0.11869 0.00000
|
|
58 19F+3 0.00000 0.35542 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -0.12427 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.08410 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.05594 0.00000
|
|
62 20F-1 -0.14595 0.00000 0.00000 0.00000 0.05594
|
|
63 20F+2 -0.10969 0.00000 0.00000 0.00000 0.09513
|
|
64 20F-2 0.00000 0.00000 0.00000 -0.09513 0.00000
|
|
65 20F+3 0.00000 -0.36951 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.14330 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.03651 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 -0.08590 0.00000
|
|
69 21G-1 0.01475 0.00000 0.00000 0.00000 0.08590
|
|
70 21G+2 -0.09043 0.00000 0.00000 0.00000 0.21015
|
|
71 21G-2 0.00000 0.00000 0.00000 -0.21015 0.00000
|
|
72 21G+3 0.00000 -0.12001 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 -0.05266 0.00000 0.00000
|
|
74 21G+4 -0.08691 0.00000 0.00000 0.00000 -0.14790
|
|
75 21G-4 0.00000 0.00000 0.00000 -0.14790 0.00000
|
|
76 22G 0 0.00000 0.00000 0.36223 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.01402 0.00000
|
|
78 22G-1 -0.02809 0.00000 0.00000 0.00000 -0.01402
|
|
79 22G+2 0.20990 0.00000 0.00000 0.00000 0.07038
|
|
80 22G-2 0.00000 0.00000 0.00000 -0.07038 0.00000
|
|
81 22G+3 0.00000 0.39436 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 -0.21231 0.00000 0.00000
|
|
83 22G+4 0.15480 0.00000 0.00000 0.00000 -0.30350
|
|
84 22G-4 0.00000 0.00000 0.00000 -0.30350 0.00000
|
|
85 23H 0 0.00000 0.00000 -0.09264 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.00748 0.00000
|
|
87 23H-1 0.11712 0.00000 0.00000 0.00000 0.00748
|
|
88 23H+2 -0.00271 0.00000 0.00000 0.00000 -0.15959
|
|
89 23H-2 0.00000 0.00000 0.00000 0.15959 0.00000
|
|
90 23H+3 0.00000 -0.18340 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.37837 0.00000 0.00000
|
|
92 23H+4 0.01390 0.00000 0.00000 0.00000 0.27269
|
|
93 23H-4 0.00000 0.00000 0.00000 0.27269 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.30218 0.00000
|
|
95 23H-5 0.13583 0.00000 0.00000 0.00000 0.30218
|
|
96 2 H 1S 0.04941 0.00000 -0.07218 0.00000 -0.05533
|
|
97 2S -0.07965 0.00000 0.15590 0.00000 0.14824
|
|
98 3S 0.01695 0.00000 -0.25149 0.00000 -0.62434
|
|
99 4S -0.38623 0.00000 -0.46005 0.00000 1.37600
|
|
100 5S 0.00289 0.00000 0.03892 0.00000 0.06431
|
|
101 6PX 0.00000 0.04405 0.00000 0.06276 0.00000
|
|
102 6PY 0.03203 0.00000 -0.01032 0.00000 -0.04389
|
|
103 6PZ 0.02992 0.00000 0.06125 0.00000 0.00195
|
|
104 7PX 0.00000 0.02493 0.00000 0.08212 0.00000
|
|
105 7PY 0.00330 0.00000 0.01477 0.00000 0.00180
|
|
106 7PZ 0.03487 0.00000 0.05236 0.00000 0.01638
|
|
107 8PX 0.00000 -0.16570 0.00000 -0.67689 0.00000
|
|
108 8PY -0.00748 0.00000 -0.04815 0.00000 0.21273
|
|
109 8PZ -0.27694 0.00000 -0.44963 0.00000 -0.18702
|
|
110 9PX 0.00000 0.48748 0.00000 0.51059 0.00000
|
|
111 9PY 0.42633 0.00000 0.29283 0.00000 -0.67742
|
|
112 9PZ 0.61937 0.00000 0.22998 0.00000 0.16196
|
|
113 10D 0 0.75842 0.00000 0.42298 0.00000 -0.11421
|
|
114 10D+1 0.00000 0.18921 0.00000 0.21313 0.00000
|
|
115 10D-1 -0.99459 0.00000 -0.81584 0.00000 -0.22809
|
|
116 10D+2 0.41954 0.00000 0.15751 0.00000 -0.40341
|
|
117 10D-2 0.00000 -0.87769 0.00000 -1.19883 0.00000
|
|
118 11D 0 -0.80701 0.00000 -0.48684 0.00000 0.10534
|
|
119 11D+1 0.00000 -0.21849 0.00000 -0.24038 0.00000
|
|
120 11D-1 1.08788 0.00000 0.91486 0.00000 0.29341
|
|
121 11D+2 -0.43747 0.00000 -0.18188 0.00000 0.48183
|
|
122 11D-2 0.00000 0.93270 0.00000 1.41089 0.00000
|
|
123 12D 0 0.45243 0.00000 0.21473 0.00000 -0.05497
|
|
124 12D+1 0.00000 0.22395 0.00000 -0.06391 0.00000
|
|
125 12D-1 -0.58293 0.00000 -0.26434 0.00000 -0.18941
|
|
126 12D+2 0.33629 0.00000 0.02798 0.00000 -0.49420
|
|
127 12D-2 0.00000 -0.42661 0.00000 -0.55753 0.00000
|
|
128 13F 0 0.05252 0.00000 0.03667 0.00000 0.05311
|
|
129 13F+1 0.00000 -0.03653 0.00000 0.08350 0.00000
|
|
130 13F-1 0.10012 0.00000 0.07646 0.00000 0.06390
|
|
131 13F+2 0.08255 0.00000 0.01515 0.00000 0.06063
|
|
132 13F-2 0.00000 0.07770 0.00000 -0.01914 0.00000
|
|
133 13F+3 0.00000 -0.01426 0.00000 0.17646 0.00000
|
|
134 13F-3 0.05048 0.00000 -0.04378 0.00000 -0.15822
|
|
135 14F 0 -0.02136 0.00000 0.02710 0.00000 -0.05776
|
|
136 14F+1 0.00000 0.07463 0.00000 -0.06140 0.00000
|
|
137 14F-1 -0.01387 0.00000 0.02095 0.00000 -0.06048
|
|
138 14F+2 -0.01204 0.00000 0.08392 0.00000 -0.04922
|
|
139 14F-2 0.00000 -0.08315 0.00000 0.12677 0.00000
|
|
140 14F+3 0.00000 0.12542 0.00000 -0.00300 0.00000
|
|
141 14F-3 -0.05674 0.00000 0.09706 0.00000 0.20058
|
|
142 15G 0 0.07948 0.00000 0.06299 0.00000 -0.07697
|
|
143 15G+1 0.00000 0.00775 0.00000 0.04225 0.00000
|
|
144 15G-1 -0.00827 0.00000 -0.04702 0.00000 0.02837
|
|
145 15G+2 0.11584 0.00000 0.09860 0.00000 -0.00281
|
|
146 15G-2 0.00000 -0.11673 0.00000 0.01983 0.00000
|
|
147 15G+3 0.00000 -0.00459 0.00000 0.13971 0.00000
|
|
148 15G-3 -0.07768 0.00000 -0.09834 0.00000 0.00176
|
|
149 15G+4 -0.02128 0.00000 0.09767 0.00000 0.12688
|
|
150 15G-4 0.00000 -0.20763 0.00000 -0.12891 0.00000
|
|
151 3 H 1S -0.02471 0.00000 -0.07218 0.04792 0.02767
|
|
152 2S 0.03983 0.00000 0.15590 -0.12838 -0.07412
|
|
153 3S -0.00847 0.00000 -0.25149 0.54070 0.31217
|
|
154 4S 0.19311 0.00000 -0.46005 -1.19165 -0.68800
|
|
155 5S -0.00145 0.00000 0.03892 -0.05569 -0.03216
|
|
156 6PX -0.00117 -0.02203 -0.00894 0.04861 -0.00817
|
|
157 6PY 0.03000 -0.03815 0.00516 0.00817 -0.05804
|
|
158 6PZ -0.01496 0.00000 0.06125 -0.00169 -0.00097
|
|
159 7PX -0.00476 -0.01246 0.01279 0.01918 -0.03634
|
|
160 7PY -0.00494 -0.02159 -0.00738 0.03634 -0.06114
|
|
161 7PZ -0.01744 0.00000 0.05236 -0.01419 -0.00819
|
|
162 8PX 0.02251 0.08285 -0.04170 -0.32877 0.20099
|
|
163 8PY 0.03150 0.14350 0.02408 -0.20099 0.56085
|
|
164 8PZ 0.13847 0.00000 -0.44963 0.16196 0.09351
|
|
165 9PX -0.24417 -0.24374 0.25360 0.63571 0.07224
|
|
166 9PY 0.00342 -0.42217 -0.14642 -0.07224 -0.55229
|
|
167 9PZ -0.30968 0.00000 0.22998 -0.14026 -0.08098
|
|
168 10D 0 -0.37921 0.00000 0.42298 0.09891 0.05711
|
|
169 10D+1 0.44110 -0.09461 -0.70654 0.22435 0.00648
|
|
170 10D-1 -0.23058 -0.16386 0.40792 -0.00648 -0.21687
|
|
171 10D+2 0.13983 0.76010 -0.07875 -0.69379 0.79827
|
|
172 10D-2 -0.16149 0.43885 0.13641 0.00285 0.69379
|
|
173 11D 0 0.40351 0.00000 -0.48684 -0.09123 -0.05267
|
|
174 11D+1 -0.48155 0.10924 0.79229 -0.28015 -0.02296
|
|
175 11D-1 0.25381 0.18922 -0.45743 0.02296 0.25364
|
|
176 11D+2 -0.18148 -0.80774 0.09094 0.81957 -0.93771
|
|
177 11D-2 0.14780 -0.46635 -0.15751 -0.00865 -0.81957
|
|
178 12D 0 -0.22621 0.00000 0.21473 0.04760 0.02748
|
|
179 12D+1 0.26936 -0.11198 -0.22892 0.12608 0.10969
|
|
180 12D-1 -0.11638 -0.19395 0.13217 -0.10969 0.00058
|
|
181 12D+2 0.21322 0.36945 -0.01399 -0.45541 0.29459
|
|
182 12D-2 -0.07106 0.21330 0.02423 0.23127 0.45541
|
|
183 13F 0 -0.02626 0.00000 0.03667 -0.04600 -0.02656
|
|
184 13F+1 -0.05911 0.01827 0.06622 -0.02705 -0.06382
|
|
185 13F-1 -0.00226 0.03164 -0.03823 0.06382 -0.04665
|
|
186 13F+2 0.02580 -0.06729 -0.00757 0.01797 0.02951
|
|
187 13F-2 -0.03276 -0.03885 0.01312 -0.05026 -0.01797
|
|
188 13F+3 0.10873 -0.01426 0.00000 -0.08823 0.15281
|
|
189 13F-3 -0.02524 0.00000 -0.04378 0.13703 0.07911
|
|
190 14F 0 0.01068 0.00000 0.02710 0.05002 0.02888
|
|
191 14F+1 0.02718 -0.03732 0.01814 0.03001 0.05277
|
|
192 14F-1 0.03320 -0.06463 -0.01047 -0.05277 0.03093
|
|
193 14F+2 -0.01265 0.07201 -0.04196 0.03358 -0.10738
|
|
194 14F-2 -0.00035 0.04157 0.07267 0.06860 -0.03358
|
|
195 14F+3 -0.11988 0.12542 0.00000 0.00150 -0.00260
|
|
196 14F-3 0.02837 0.00000 0.09706 -0.17371 -0.10029
|
|
197 15G 0 -0.03974 0.00000 0.06299 0.06666 0.03848
|
|
198 15G+1 0.01110 -0.00388 -0.04072 -0.01071 -0.03058
|
|
199 15G-1 0.01096 -0.00671 0.02351 0.03058 -0.02459
|
|
200 15G+2 -0.00297 0.10109 -0.04930 0.00737 -0.01558
|
|
201 15G-2 -0.06860 0.05837 0.08539 0.00707 -0.00737
|
|
202 15G+3 0.01571 -0.00459 0.00000 -0.06986 0.12099
|
|
203 15G-3 0.03884 0.00000 -0.09834 -0.00153 -0.00088
|
|
204 15G+4 0.05397 -0.17981 -0.04883 0.11076 -0.06497
|
|
205 15G-4 -0.04344 0.10381 -0.08458 0.06293 0.11076
|
|
206 4 H 1S -0.02471 0.00000 -0.07218 -0.04792 0.02767
|
|
207 2S 0.03983 0.00000 0.15590 0.12838 -0.07412
|
|
208 3S -0.00847 0.00000 -0.25149 -0.54070 0.31217
|
|
209 4S 0.19311 0.00000 -0.46005 1.19165 -0.68800
|
|
210 5S -0.00145 0.00000 0.03892 0.05569 -0.03216
|
|
211 6PX 0.00117 -0.02203 0.00894 0.04861 0.00817
|
|
212 6PY 0.03000 0.03815 0.00516 -0.00817 -0.05804
|
|
213 6PZ -0.01496 0.00000 0.06125 0.00169 -0.00097
|
|
214 7PX 0.00476 -0.01246 -0.01279 0.01918 0.03634
|
|
215 7PY -0.00494 0.02159 -0.00738 -0.03634 -0.06114
|
|
216 7PZ -0.01744 0.00000 0.05236 0.01419 -0.00819
|
|
217 8PX -0.02251 0.08285 0.04170 -0.32877 -0.20099
|
|
218 8PY 0.03150 -0.14350 0.02408 0.20099 0.56085
|
|
219 8PZ 0.13847 0.00000 -0.44963 -0.16196 0.09351
|
|
220 9PX 0.24417 -0.24374 -0.25360 0.63571 -0.07224
|
|
221 9PY 0.00342 0.42217 -0.14642 0.07224 -0.55229
|
|
222 9PZ -0.30968 0.00000 0.22998 0.14026 -0.08098
|
|
223 10D 0 -0.37921 0.00000 0.42298 -0.09891 0.05711
|
|
224 10D+1 -0.44110 -0.09461 0.70654 0.22435 -0.00648
|
|
225 10D-1 -0.23058 0.16386 0.40792 0.00648 -0.21687
|
|
226 10D+2 0.13983 -0.76010 -0.07875 0.69379 0.79827
|
|
227 10D-2 0.16149 0.43885 -0.13641 0.00285 -0.69379
|
|
228 11D 0 0.40351 0.00000 -0.48684 0.09123 -0.05267
|
|
229 11D+1 0.48155 0.10924 -0.79229 -0.28015 0.02296
|
|
230 11D-1 0.25381 -0.18922 -0.45743 -0.02296 0.25364
|
|
231 11D+2 -0.18148 0.80774 0.09094 -0.81957 -0.93771
|
|
232 11D-2 -0.14780 -0.46635 0.15751 -0.00865 0.81957
|
|
233 12D 0 -0.22621 0.00000 0.21473 -0.04760 0.02748
|
|
234 12D+1 -0.26936 -0.11198 0.22892 0.12608 -0.10969
|
|
235 12D-1 -0.11638 0.19395 0.13217 0.10969 0.00058
|
|
236 12D+2 0.21322 -0.36945 -0.01399 0.45541 0.29459
|
|
237 12D-2 0.07106 0.21330 -0.02423 0.23127 -0.45541
|
|
238 13F 0 -0.02626 0.00000 0.03667 0.04600 -0.02656
|
|
239 13F+1 0.05911 0.01827 -0.06622 -0.02705 0.06382
|
|
240 13F-1 -0.00226 -0.03164 -0.03823 -0.06382 -0.04665
|
|
241 13F+2 0.02580 0.06729 -0.00757 -0.01797 0.02951
|
|
242 13F-2 0.03276 -0.03885 -0.01312 -0.05026 0.01797
|
|
243 13F+3 -0.10873 -0.01426 0.00000 -0.08823 -0.15281
|
|
244 13F-3 -0.02524 0.00000 -0.04378 -0.13703 0.07911
|
|
245 14F 0 0.01068 0.00000 0.02710 -0.05002 0.02888
|
|
246 14F+1 -0.02718 -0.03732 -0.01814 0.03001 -0.05277
|
|
247 14F-1 0.03320 0.06463 -0.01047 0.05277 0.03093
|
|
248 14F+2 -0.01265 -0.07201 -0.04196 -0.03358 -0.10738
|
|
249 14F-2 0.00035 0.04157 -0.07267 0.06860 0.03358
|
|
250 14F+3 0.11988 0.12542 0.00000 0.00150 0.00260
|
|
251 14F-3 0.02837 0.00000 0.09706 0.17371 -0.10029
|
|
252 15G 0 -0.03974 0.00000 0.06299 -0.06666 0.03848
|
|
253 15G+1 -0.01110 -0.00388 0.04072 -0.01071 0.03058
|
|
254 15G-1 0.01096 0.00671 0.02351 -0.03058 -0.02459
|
|
255 15G+2 -0.00297 -0.10109 -0.04930 -0.00737 -0.01558
|
|
256 15G-2 0.06860 0.05837 -0.08539 0.00707 0.00737
|
|
257 15G+3 -0.01571 -0.00459 0.00000 -0.06986 -0.12099
|
|
258 15G-3 0.03884 0.00000 -0.09834 0.00153 -0.00088
|
|
259 15G+4 0.05397 0.17981 -0.04883 -0.11076 -0.06497
|
|
260 15G-4 0.04344 0.10381 0.08458 0.06293 -0.11076
|
|
246 247 248 249 250
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 15.32786 15.32786 15.49547 16.05702 16.05702
|
|
1 1 Si 1S 0.00000 0.00000 -0.03265 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01355 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.03210 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -4.28744 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 5.10872 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 3.32268 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.34939 0.00000 0.00000
|
|
8 8PX -0.81147 0.00000 0.00000 0.00000 2.19768
|
|
9 8PY 0.00000 -0.81147 0.00000 2.19768 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.43277 0.00000 0.00000
|
|
11 9PX -1.69422 0.00000 0.00000 0.00000 4.11236
|
|
12 9PY 0.00000 -1.69422 0.00000 4.11236 0.00000
|
|
13 9PZ 0.00000 0.00000 -0.70488 0.00000 0.00000
|
|
14 10PX -3.74156 0.00000 0.00000 0.00000 4.81217
|
|
15 10PY 0.00000 -3.74156 0.00000 4.81217 0.00000
|
|
16 10PZ 0.00000 0.00000 0.02576 0.00000 0.00000
|
|
17 11PX 7.16692 0.00000 0.00000 0.00000 -4.23349
|
|
18 11PY 0.00000 7.16692 0.00000 -4.23349 0.00000
|
|
19 11PZ 0.00000 0.00000 -2.01953 0.00000 0.00000
|
|
20 12PX 2.07799 0.00000 0.00000 0.00000 -2.06203
|
|
21 12PY 0.00000 2.07799 0.00000 -2.06203 0.00000
|
|
22 12PZ 0.00000 0.00000 -0.54793 0.00000 0.00000
|
|
23 13PX -0.05734 0.00000 0.00000 0.00000 0.16838
|
|
24 13PY 0.00000 -0.05734 0.00000 0.16838 0.00000
|
|
25 13PZ 0.00000 0.00000 -0.00338 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.25466 0.00000 0.00000
|
|
27 14D+1 -0.30380 0.00000 0.00000 0.00000 0.24553
|
|
28 14D-1 0.00000 -0.30380 0.00000 0.24553 0.00000
|
|
29 14D+2 0.00000 -0.51341 0.00000 0.33426 0.00000
|
|
30 14D-2 -0.51341 0.00000 0.00000 0.00000 0.33426
|
|
31 15D 0 0.00000 0.00000 -1.49111 0.00000 0.00000
|
|
32 15D+1 -2.97448 0.00000 0.00000 0.00000 1.83337
|
|
33 15D-1 0.00000 -2.97448 0.00000 1.83337 0.00000
|
|
34 15D+2 0.00000 -3.87216 0.00000 2.71335 0.00000
|
|
35 15D-2 -3.87216 0.00000 0.00000 0.00000 2.71335
|
|
36 16D 0 0.00000 0.00000 -0.61500 0.00000 0.00000
|
|
37 16D+1 -0.10982 0.00000 0.00000 0.00000 -0.72952
|
|
38 16D-1 0.00000 -0.10982 0.00000 -0.72952 0.00000
|
|
39 16D+2 0.00000 -0.17668 0.00000 -1.14127 0.00000
|
|
40 16D-2 -0.17668 0.00000 0.00000 0.00000 -1.14127
|
|
41 17D 0 0.00000 0.00000 0.30627 0.00000 0.00000
|
|
42 17D+1 0.23751 0.00000 0.00000 0.00000 0.17046
|
|
43 17D-1 0.00000 0.23751 0.00000 0.17046 0.00000
|
|
44 17D+2 0.00000 0.28862 0.00000 0.28187 0.00000
|
|
45 17D-2 0.28862 0.00000 0.00000 0.00000 0.28187
|
|
46 18F 0 0.00000 0.00000 0.09102 0.00000 0.00000
|
|
47 18F+1 -0.03566 0.00000 0.00000 0.00000 0.05512
|
|
48 18F-1 0.00000 -0.03566 0.00000 0.05512 0.00000
|
|
49 18F+2 0.00000 0.27860 0.00000 -0.02171 0.00000
|
|
50 18F-2 0.27860 0.00000 0.00000 0.00000 -0.02171
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.27696 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.65335 0.00000 0.00000
|
|
54 19F+1 -0.77089 0.00000 0.00000 0.00000 0.63536
|
|
55 19F-1 0.00000 -0.77089 0.00000 0.63536 0.00000
|
|
56 19F+2 0.00000 1.45820 0.00000 -1.16810 0.00000
|
|
57 19F-2 1.45820 0.00000 0.00000 0.00000 -1.16810
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -1.10056 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.72335 0.00000 0.00000
|
|
61 20F+1 -0.38460 0.00000 0.00000 0.00000 -0.10643
|
|
62 20F-1 0.00000 -0.38460 0.00000 -0.10643 0.00000
|
|
63 20F+2 0.00000 0.38126 0.00000 0.28431 0.00000
|
|
64 20F-2 0.38126 0.00000 0.00000 0.00000 0.28431
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 -1.17274 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.05979 0.00000 0.00000
|
|
68 21G+1 0.54308 0.00000 0.00000 0.00000 -0.38778
|
|
69 21G-1 0.00000 0.54308 0.00000 -0.38778 0.00000
|
|
70 21G+2 0.00000 -0.00797 0.00000 -0.06441 0.00000
|
|
71 21G-2 -0.00797 0.00000 0.00000 0.00000 -0.06441
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.30637 0.00000 0.00000
|
|
74 21G+4 0.00000 0.71885 0.00000 -0.48445 0.00000
|
|
75 21G-4 -0.71885 0.00000 0.00000 0.00000 0.48445
|
|
76 22G 0 0.00000 0.00000 -0.03297 0.00000 0.00000
|
|
77 22G+1 0.60876 0.00000 0.00000 0.00000 -0.09498
|
|
78 22G-1 0.00000 0.60876 0.00000 -0.09498 0.00000
|
|
79 22G+2 0.00000 0.19367 0.00000 -0.04133 0.00000
|
|
80 22G-2 0.19367 0.00000 0.00000 0.00000 -0.04133
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.74405 0.00000 0.00000
|
|
83 22G+4 0.00000 0.95054 0.00000 -0.14955 0.00000
|
|
84 22G-4 -0.95054 0.00000 0.00000 0.00000 0.14955
|
|
85 23H 0 0.00000 0.00000 -0.16742 0.00000 0.00000
|
|
86 23H+1 -0.05645 0.00000 0.00000 0.00000 0.01360
|
|
87 23H-1 0.00000 -0.05645 0.00000 0.01360 0.00000
|
|
88 23H+2 0.00000 -0.22296 0.00000 0.10572 0.00000
|
|
89 23H-2 -0.22296 0.00000 0.00000 0.00000 0.10572
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.05297 0.00000 0.00000
|
|
92 23H+4 0.00000 -0.56717 0.00000 0.15666 0.00000
|
|
93 23H-4 0.56717 0.00000 0.00000 0.00000 -0.15666
|
|
94 23H+5 -0.16511 0.00000 0.00000 0.00000 0.09165
|
|
95 23H-5 0.00000 0.16511 0.00000 -0.09165 0.00000
|
|
96 2 H 1S 0.00000 -0.18655 -0.26744 -0.11659 0.00000
|
|
97 2S 0.00000 1.36767 1.15812 0.01583 0.00000
|
|
98 3S 0.00000 -7.12570 -3.49117 2.80798 0.00000
|
|
99 4S 0.00000 -0.42133 -0.43097 1.45772 0.00000
|
|
100 5S 0.00000 -0.22672 -0.17395 -0.13109 0.00000
|
|
101 6PX 0.04796 0.00000 0.00000 0.00000 0.03596
|
|
102 6PY 0.00000 -0.17583 -0.28847 -0.29758 0.00000
|
|
103 6PZ 0.00000 0.04183 0.08530 0.12724 0.00000
|
|
104 7PX 0.06104 0.00000 0.00000 0.00000 -0.05126
|
|
105 7PY 0.00000 -0.35126 -0.13657 0.25883 0.00000
|
|
106 7PZ 0.00000 0.12633 0.02665 -0.11392 0.00000
|
|
107 8PX -0.49040 0.00000 0.00000 0.00000 0.08268
|
|
108 8PY 0.00000 3.76636 1.91374 -1.31973 0.00000
|
|
109 8PZ 0.00000 -1.15424 -0.50586 0.41876 0.00000
|
|
110 9PX 0.11172 0.00000 0.00000 0.00000 0.08476
|
|
111 9PY 0.00000 0.20357 0.36739 -0.43526 0.00000
|
|
112 9PZ 0.00000 0.10456 -0.21601 0.15323 0.00000
|
|
113 10D 0 0.00000 -0.40490 -0.38281 -0.11829 0.00000
|
|
114 10D+1 0.04210 0.00000 0.00000 0.00000 0.01353
|
|
115 10D-1 0.00000 -0.71107 -0.33601 -0.15023 0.00000
|
|
116 10D+2 0.00000 -0.97848 -0.70381 -0.23853 0.00000
|
|
117 10D-2 -0.46169 0.00000 0.00000 0.00000 0.05255
|
|
118 11D 0 0.00000 0.66420 0.54150 0.05388 0.00000
|
|
119 11D+1 -0.04833 0.00000 0.00000 0.00000 -0.02536
|
|
120 11D-1 0.00000 1.08798 0.47417 0.05745 0.00000
|
|
121 11D+2 0.00000 1.54119 0.98818 0.09324 0.00000
|
|
122 11D-2 0.64144 0.00000 0.00000 0.00000 -0.08203
|
|
123 12D 0 0.00000 -0.01039 0.05226 0.01994 0.00000
|
|
124 12D+1 -0.14355 0.00000 0.00000 0.00000 0.08759
|
|
125 12D-1 0.00000 -0.12751 0.15810 0.03857 0.00000
|
|
126 12D+2 0.00000 0.03379 0.20068 0.05149 0.00000
|
|
127 12D-2 -0.06537 0.00000 0.00000 0.00000 0.00060
|
|
128 13F 0 0.00000 0.09939 -0.00156 -0.08700 0.00000
|
|
129 13F+1 0.02143 0.00000 0.00000 0.00000 -0.00739
|
|
130 13F-1 0.00000 -0.11921 -0.01730 0.07612 0.00000
|
|
131 13F+2 0.00000 0.13931 0.01892 -0.11623 0.00000
|
|
132 13F-2 -0.02833 0.00000 0.00000 0.00000 0.02103
|
|
133 13F+3 0.03649 0.00000 0.00000 0.00000 -0.00685
|
|
134 13F-3 0.00000 -0.14481 -0.00530 0.14781 0.00000
|
|
135 14F 0 0.00000 0.04921 0.13520 0.18545 0.00000
|
|
136 14F+1 0.01831 0.00000 0.00000 0.00000 -0.00195
|
|
137 14F-1 0.00000 0.03810 -0.13750 -0.17034 0.00000
|
|
138 14F+2 0.00000 0.08113 0.14482 0.24495 0.00000
|
|
139 14F-2 0.12000 0.00000 0.00000 0.00000 -0.04535
|
|
140 14F+3 0.17143 0.00000 0.00000 0.00000 -0.04682
|
|
141 14F-3 0.00000 -0.14396 -0.26593 -0.31967 0.00000
|
|
142 15G 0 0.00000 0.04542 -0.02624 -0.03801 0.00000
|
|
143 15G+1 0.03469 0.00000 0.00000 0.00000 -0.00207
|
|
144 15G-1 0.00000 -0.05437 -0.13053 -0.21421 0.00000
|
|
145 15G+2 0.00000 0.01972 -0.07295 -0.08380 0.00000
|
|
146 15G-2 -0.02585 0.00000 0.00000 0.00000 0.02280
|
|
147 15G+3 0.09087 0.00000 0.00000 0.00000 -0.01040
|
|
148 15G-3 0.00000 -0.08906 -0.09793 -0.20969 0.00000
|
|
149 15G+4 0.00000 -0.11376 -0.18280 -0.22813 0.00000
|
|
150 15G-4 -0.15260 0.00000 0.00000 0.00000 0.04728
|
|
151 3 H 1S -0.16156 0.09328 -0.26744 0.05829 -0.10097
|
|
152 2S 1.18444 -0.68384 1.15812 -0.00791 0.01371
|
|
153 3S -6.17104 3.56285 -3.49117 -1.40399 2.43179
|
|
154 4S -0.36489 0.21067 -0.43097 -0.72886 1.26242
|
|
155 5S -0.19635 0.11336 -0.17395 0.06554 -0.11353
|
|
156 6PX -0.11988 0.09690 -0.24983 0.14442 -0.21419
|
|
157 6PY 0.09690 -0.00799 0.14424 -0.04743 0.14442
|
|
158 6PZ 0.03623 -0.02092 0.08530 -0.06362 0.11019
|
|
159 7PX -0.24819 0.17853 -0.11827 -0.13427 0.18131
|
|
160 7PY 0.17853 -0.04204 0.06829 0.02627 -0.13427
|
|
161 7PZ 0.10940 -0.06316 0.02665 0.05696 -0.09866
|
|
162 8PX 2.70217 -1.84323 1.65735 0.60726 -0.96913
|
|
163 8PY -1.84323 0.57379 -0.95687 -0.26792 0.60726
|
|
164 8PZ -0.99960 0.57712 -0.50586 -0.20938 0.36265
|
|
165 9PX 0.18061 -0.03977 0.31817 0.22517 -0.30526
|
|
166 9PY -0.03977 0.13468 -0.18369 -0.04525 0.22517
|
|
167 9PZ 0.09055 -0.05228 -0.21601 -0.07661 0.13270
|
|
168 10D 0 -0.35065 0.20245 -0.38281 0.05914 -0.10244
|
|
169 10D+1 -0.52278 0.32613 -0.29099 0.07091 -0.10929
|
|
170 10D-1 0.32613 -0.14620 0.16801 -0.02741 0.07091
|
|
171 10D+2 0.22377 -0.59089 0.35190 -0.02022 0.12604
|
|
172 10D-2 -0.84928 0.22377 -0.60951 0.12604 -0.16576
|
|
173 11D 0 0.57522 -0.33210 0.54150 -0.02694 0.04666
|
|
174 11D+1 0.80391 -0.49204 0.41064 -0.03586 0.03674
|
|
175 11D-1 -0.49204 0.23575 -0.23708 -0.00466 -0.03586
|
|
176 11D+2 -0.38960 0.86638 -0.49409 -0.03821 -0.07589
|
|
177 11D-2 1.31625 -0.38960 0.85579 -0.07589 0.04942
|
|
178 12D 0 -0.00900 0.00520 0.05226 -0.00997 0.01727
|
|
179 12D+1 -0.13152 -0.00694 0.13692 0.02123 0.05083
|
|
180 12D-1 -0.00694 -0.13954 -0.07905 0.07534 0.02123
|
|
181 12D+2 -0.04294 -0.04058 -0.10034 0.01332 -0.02204
|
|
182 12D-2 0.00900 -0.04294 0.17379 -0.02204 0.03877
|
|
183 13F 0 0.08608 -0.04970 -0.00156 0.04350 -0.07534
|
|
184 13F+1 -0.08405 0.06090 -0.01498 -0.03616 0.05524
|
|
185 13F-1 0.06090 -0.01373 0.00865 0.01349 -0.03616
|
|
186 13F+2 -0.07259 0.01358 -0.00946 -0.01328 0.05944
|
|
187 13F-2 0.09740 -0.07259 0.01639 0.05944 -0.08192
|
|
188 13F+3 -0.01824 -0.03160 0.00000 0.00593 0.00343
|
|
189 13F-3 -0.12541 0.07240 -0.00530 -0.07391 0.12801
|
|
190 14F 0 0.04261 -0.02460 0.13520 -0.09272 0.16060
|
|
191 14F+1 0.03315 -0.00857 -0.11908 0.07291 -0.12824
|
|
192 14F-1 -0.00857 0.02326 0.06875 -0.04405 0.07291
|
|
193 14F+2 0.01683 0.11028 -0.07241 0.02723 -0.12570
|
|
194 14F-2 0.09085 0.01683 0.12542 -0.12570 0.17238
|
|
195 14F+3 -0.08571 -0.14846 0.00000 0.04055 0.02341
|
|
196 14F-3 -0.12468 0.07198 -0.26593 0.15983 -0.27684
|
|
197 15G 0 0.03934 -0.02271 -0.02624 0.01900 -0.03291
|
|
198 15G+1 -0.03210 0.03856 -0.11304 0.09186 -0.16117
|
|
199 15G-1 0.03856 0.01243 0.06526 -0.05510 0.09186
|
|
200 15G+2 -0.01973 -0.01446 0.03647 -0.00385 0.04616
|
|
201 15G-2 0.00833 -0.01973 -0.06317 0.04616 -0.05715
|
|
202 15G+3 -0.04544 -0.07870 0.00000 0.00900 0.00520
|
|
203 15G-3 -0.07713 0.04453 -0.09793 0.10485 -0.18160
|
|
204 15G+4 0.11534 0.08601 0.09140 -0.09249 0.07831
|
|
205 15G-4 0.04717 -0.11534 0.15831 -0.07831 0.18292
|
|
206 4 H 1S 0.16156 0.09328 -0.26744 0.05829 0.10097
|
|
207 2S -1.18444 -0.68384 1.15812 -0.00791 -0.01371
|
|
208 3S 6.17104 3.56285 -3.49117 -1.40399 -2.43179
|
|
209 4S 0.36489 0.21067 -0.43097 -0.72886 -1.26242
|
|
210 5S 0.19635 0.11336 -0.17395 0.06554 0.11353
|
|
211 6PX -0.11988 -0.09690 0.24983 -0.14442 -0.21419
|
|
212 6PY -0.09690 -0.00799 0.14424 -0.04743 -0.14442
|
|
213 6PZ -0.03623 -0.02092 0.08530 -0.06362 -0.11019
|
|
214 7PX -0.24819 -0.17853 0.11827 0.13427 0.18131
|
|
215 7PY -0.17853 -0.04204 0.06829 0.02627 0.13427
|
|
216 7PZ -0.10940 -0.06316 0.02665 0.05696 0.09866
|
|
217 8PX 2.70217 1.84323 -1.65735 -0.60726 -0.96913
|
|
218 8PY 1.84323 0.57379 -0.95687 -0.26792 -0.60726
|
|
219 8PZ 0.99960 0.57712 -0.50586 -0.20938 -0.36265
|
|
220 9PX 0.18061 0.03977 -0.31817 -0.22517 -0.30526
|
|
221 9PY 0.03977 0.13468 -0.18369 -0.04525 -0.22517
|
|
222 9PZ -0.09055 -0.05228 -0.21601 -0.07661 -0.13270
|
|
223 10D 0 0.35065 0.20245 -0.38281 0.05914 0.10244
|
|
224 10D+1 -0.52278 -0.32613 0.29099 -0.07091 -0.10929
|
|
225 10D-1 -0.32613 -0.14620 0.16801 -0.02741 -0.07091
|
|
226 10D+2 -0.22377 -0.59089 0.35190 -0.02022 -0.12604
|
|
227 10D-2 -0.84928 -0.22377 0.60951 -0.12604 -0.16576
|
|
228 11D 0 -0.57522 -0.33210 0.54150 -0.02694 -0.04666
|
|
229 11D+1 0.80391 0.49204 -0.41064 0.03586 0.03674
|
|
230 11D-1 0.49204 0.23575 -0.23708 -0.00466 0.03586
|
|
231 11D+2 0.38960 0.86638 -0.49409 -0.03821 0.07589
|
|
232 11D-2 1.31625 0.38960 -0.85579 0.07589 0.04942
|
|
233 12D 0 0.00900 0.00520 0.05226 -0.00997 -0.01727
|
|
234 12D+1 -0.13152 0.00694 -0.13692 -0.02123 0.05083
|
|
235 12D-1 0.00694 -0.13954 -0.07905 0.07534 -0.02123
|
|
236 12D+2 0.04294 -0.04058 -0.10034 0.01332 0.02204
|
|
237 12D-2 0.00900 0.04294 -0.17379 0.02204 0.03877
|
|
238 13F 0 -0.08608 -0.04970 -0.00156 0.04350 0.07534
|
|
239 13F+1 -0.08405 -0.06090 0.01498 0.03616 0.05524
|
|
240 13F-1 -0.06090 -0.01373 0.00865 0.01349 0.03616
|
|
241 13F+2 0.07259 0.01358 -0.00946 -0.01328 -0.05944
|
|
242 13F-2 0.09740 0.07259 -0.01639 -0.05944 -0.08192
|
|
243 13F+3 -0.01824 0.03160 0.00000 -0.00593 0.00343
|
|
244 13F-3 0.12541 0.07240 -0.00530 -0.07391 -0.12801
|
|
245 14F 0 -0.04261 -0.02460 0.13520 -0.09272 -0.16060
|
|
246 14F+1 0.03315 0.00857 0.11908 -0.07291 -0.12824
|
|
247 14F-1 0.00857 0.02326 0.06875 -0.04405 -0.07291
|
|
248 14F+2 -0.01683 0.11028 -0.07241 0.02723 0.12570
|
|
249 14F-2 0.09085 -0.01683 -0.12542 0.12570 0.17238
|
|
250 14F+3 -0.08571 0.14846 0.00000 -0.04055 0.02341
|
|
251 14F-3 0.12468 0.07198 -0.26593 0.15983 0.27684
|
|
252 15G 0 -0.03934 -0.02271 -0.02624 0.01900 0.03291
|
|
253 15G+1 -0.03210 -0.03856 0.11304 -0.09186 -0.16117
|
|
254 15G-1 -0.03856 0.01243 0.06526 -0.05510 -0.09186
|
|
255 15G+2 0.01973 -0.01446 0.03647 -0.00385 -0.04616
|
|
256 15G-2 0.00833 0.01973 0.06317 -0.04616 -0.05715
|
|
257 15G+3 -0.04544 0.07870 0.00000 -0.00900 0.00520
|
|
258 15G-3 0.07713 0.04453 -0.09793 0.10485 0.18160
|
|
259 15G+4 -0.11534 0.08601 0.09140 -0.09249 -0.07831
|
|
260 15G-4 0.04717 0.11534 -0.15831 0.07831 0.18292
|
|
251 252 253 254 255
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 17.37631 17.44526 17.44526 17.57616 17.57616
|
|
1 1 Si 1S 0.00525 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.01874 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.07287 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.23813 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.65103 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.99271 0.00000 0.00000 0.00000 0.00000
|
|
7 7S -0.11236 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.02250 0.00000 -0.06911 0.00000
|
|
9 8PY 0.00000 0.00000 -0.02250 0.00000 -0.06911
|
|
10 8PZ -0.27543 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 -0.06646 0.00000 -0.11257 0.00000
|
|
12 9PY 0.00000 0.00000 -0.06646 0.00000 -0.11257
|
|
13 9PZ -0.56459 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 -0.32878 0.00000 0.18177 0.00000
|
|
15 10PY 0.00000 0.00000 -0.32878 0.00000 0.18177
|
|
16 10PZ -1.03795 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 1.03343 0.00000 -1.38256 0.00000
|
|
18 11PY 0.00000 0.00000 1.03343 0.00000 -1.38256
|
|
19 11PZ 1.82111 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.90570 0.00000 -1.44302 0.00000
|
|
21 12PY 0.00000 0.00000 0.90570 0.00000 -1.44302
|
|
22 12PZ 0.36065 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.04457 0.00000 -0.00674 0.00000
|
|
24 13PY 0.00000 0.00000 0.04457 0.00000 -0.00674
|
|
25 13PZ -0.05593 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 -0.08189 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 -0.24764 0.00000 0.19159 0.00000
|
|
28 14D-1 0.00000 0.00000 -0.24764 0.00000 0.19159
|
|
29 14D+2 0.00000 0.00000 -0.28415 0.00000 0.37062
|
|
30 14D-2 0.00000 -0.28415 0.00000 0.37062 0.00000
|
|
31 15D 0 -1.40084 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 -1.60592 0.00000 -0.88149 0.00000
|
|
33 15D-1 0.00000 0.00000 -1.60592 0.00000 -0.88149
|
|
34 15D+2 0.00000 0.00000 1.82921 0.00000 -0.93646
|
|
35 15D-2 0.00000 1.82921 0.00000 -0.93646 0.00000
|
|
36 16D 0 0.20476 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.06795 0.00000 0.30384 0.00000
|
|
38 16D-1 0.00000 0.00000 0.06795 0.00000 0.30384
|
|
39 16D+2 0.00000 0.00000 -0.30776 0.00000 0.38963
|
|
40 16D-2 0.00000 -0.30776 0.00000 0.38963 0.00000
|
|
41 17D 0 -0.00888 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.04791 0.00000 -0.05856 0.00000
|
|
43 17D-1 0.00000 0.00000 0.04791 0.00000 -0.05856
|
|
44 17D+2 0.00000 0.00000 0.01575 0.00000 -0.07358
|
|
45 17D-2 0.00000 0.01575 0.00000 -0.07358 0.00000
|
|
46 18F 0 0.00705 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 -0.04635 0.00000 0.10204 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.04635 0.00000 0.10204
|
|
49 18F+2 0.00000 0.00000 0.17987 0.00000 -0.12665
|
|
50 18F-2 0.00000 0.17987 0.00000 -0.12665 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -0.00340 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 -0.58224 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.63586 0.00000 0.95794 0.00000
|
|
55 19F-1 0.00000 0.00000 0.63586 0.00000 0.95794
|
|
56 19F+2 0.00000 0.00000 -0.05327 0.00000 1.40746
|
|
57 19F-2 0.00000 -0.05327 0.00000 1.40746 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.63573 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 -0.13156 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00607 0.00000 0.13357 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00607 0.00000 0.13357
|
|
63 20F+2 0.00000 0.00000 0.05052 0.00000 -0.05686
|
|
64 20F-2 0.00000 0.05052 0.00000 -0.05686 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.02970 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.48162 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.15507 0.00000 0.05498 0.00000
|
|
69 21G-1 0.00000 0.00000 0.15507 0.00000 0.05498
|
|
70 21G+2 0.00000 0.00000 -0.44214 0.00000 -0.37449
|
|
71 21G-2 0.00000 -0.44214 0.00000 -0.37449 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 -0.32641 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.38912 0.00000 -0.58937
|
|
75 21G-4 0.00000 -0.38912 0.00000 0.58937 0.00000
|
|
76 22G 0 0.35066 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.14190 0.00000 0.00027 0.00000
|
|
78 22G-1 0.00000 0.00000 0.14190 0.00000 0.00027
|
|
79 22G+2 0.00000 0.00000 -0.23451 0.00000 -0.16827
|
|
80 22G-2 0.00000 -0.23451 0.00000 -0.16827 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 -0.26935 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.27213 0.00000 -0.32022
|
|
84 22G-4 0.00000 -0.27213 0.00000 0.32022 0.00000
|
|
85 23H 0 -0.03301 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.19375 0.00000 -0.22368 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.19375 0.00000 -0.22368
|
|
88 23H+2 0.00000 0.00000 0.11366 0.00000 -0.10247
|
|
89 23H-2 0.00000 0.11366 0.00000 -0.10247 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.36981 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.30624 0.00000 0.11853
|
|
93 23H-4 0.00000 0.30624 0.00000 -0.11853 0.00000
|
|
94 23H+5 0.00000 0.31825 0.00000 -0.13897 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.31825 0.00000 0.13897
|
|
96 2 H 1S -0.00073 0.00000 -0.00871 0.00000 0.02631
|
|
97 2S -0.02597 0.00000 0.06421 0.00000 -0.08603
|
|
98 3S 0.04927 0.00000 -0.10839 0.00000 -0.18887
|
|
99 4S -0.26467 0.00000 -0.85791 0.00000 1.45568
|
|
100 5S 0.02980 0.00000 -0.03741 0.00000 -0.02077
|
|
101 6PX 0.00000 -1.17003 0.00000 1.00290 0.00000
|
|
102 6PY -0.34480 0.00000 0.33118 0.00000 0.22538
|
|
103 6PZ -1.02220 0.00000 0.94708 0.00000 1.17035
|
|
104 7PX 0.00000 1.58892 0.00000 -1.39027 0.00000
|
|
105 7PY 0.47490 0.00000 -0.47142 0.00000 -0.28970
|
|
106 7PZ 1.36061 0.00000 -1.26727 0.00000 -1.61990
|
|
107 8PX 0.00000 -1.71104 0.00000 1.51310 0.00000
|
|
108 8PY -0.52392 0.00000 0.54526 0.00000 0.41303
|
|
109 8PZ -1.36115 0.00000 1.28458 0.00000 1.66336
|
|
110 9PX 0.00000 -0.29996 0.00000 0.33434 0.00000
|
|
111 9PY 0.03098 0.00000 0.35669 0.00000 -0.38566
|
|
112 9PZ -0.30285 0.00000 0.26277 0.00000 0.55121
|
|
113 10D 0 0.03305 0.00000 -0.03541 0.00000 -0.01565
|
|
114 10D+1 0.00000 0.00318 0.00000 -0.02074 0.00000
|
|
115 10D-1 -0.04559 0.00000 0.00117 0.00000 0.04698
|
|
116 10D+2 0.04546 0.00000 -0.02801 0.00000 0.01466
|
|
117 10D-2 0.00000 -0.07949 0.00000 0.04780 0.00000
|
|
118 11D 0 -0.03530 0.00000 0.04444 0.00000 -0.00021
|
|
119 11D+1 0.00000 0.00983 0.00000 0.02413 0.00000
|
|
120 11D-1 0.03554 0.00000 0.03329 0.00000 -0.00097
|
|
121 11D+2 -0.07164 0.00000 0.03013 0.00000 -0.01095
|
|
122 11D-2 0.00000 0.10276 0.00000 -0.03276 0.00000
|
|
123 12D 0 -0.40092 0.00000 0.38585 0.00000 0.39912
|
|
124 12D+1 0.00000 -0.37057 0.00000 0.21735 0.00000
|
|
125 12D-1 0.59590 0.00000 -0.60904 0.00000 -0.88803
|
|
126 12D+2 -0.23294 0.00000 0.37041 0.00000 0.00835
|
|
127 12D-2 0.00000 0.85248 0.00000 -0.79134 0.00000
|
|
128 13F 0 -0.03669 0.00000 0.04374 0.00000 0.04385
|
|
129 13F+1 0.00000 -0.02230 0.00000 0.00347 0.00000
|
|
130 13F-1 -0.09747 0.00000 0.08638 0.00000 0.07601
|
|
131 13F+2 -0.06150 0.00000 0.05306 0.00000 0.11838
|
|
132 13F-2 0.00000 -0.06779 0.00000 0.03586 0.00000
|
|
133 13F+3 0.00000 -0.11831 0.00000 0.10965 0.00000
|
|
134 13F-3 -0.02606 0.00000 0.04852 0.00000 0.00388
|
|
135 14F 0 0.10183 0.00000 -0.08918 0.00000 -0.15371
|
|
136 14F+1 0.00000 0.06021 0.00000 -0.02598 0.00000
|
|
137 14F-1 0.28070 0.00000 -0.25831 0.00000 -0.21787
|
|
138 14F+2 0.17981 0.00000 -0.14085 0.00000 -0.30376
|
|
139 14F-2 0.00000 0.21709 0.00000 -0.13443 0.00000
|
|
140 14F+3 0.00000 0.37551 0.00000 -0.31296 0.00000
|
|
141 14F-3 0.11964 0.00000 -0.15994 0.00000 0.03093
|
|
142 15G 0 0.04804 0.00000 -0.03485 0.00000 -0.05344
|
|
143 15G+1 0.00000 0.01828 0.00000 -0.01322 0.00000
|
|
144 15G-1 -0.01912 0.00000 -0.00195 0.00000 0.04342
|
|
145 15G+2 0.07021 0.00000 -0.05970 0.00000 -0.04319
|
|
146 15G-2 0.00000 -0.01176 0.00000 0.00009 0.00000
|
|
147 15G+3 0.00000 0.07378 0.00000 -0.04564 0.00000
|
|
148 15G-3 -0.04016 0.00000 0.02144 0.00000 0.05636
|
|
149 15G+4 0.04134 0.00000 -0.04355 0.00000 0.03261
|
|
150 15G-4 0.00000 -0.08549 0.00000 0.06487 0.00000
|
|
151 3 H 1S -0.00073 -0.00755 0.00436 0.02278 -0.01315
|
|
152 2S -0.02597 0.05561 -0.03211 -0.07451 0.04302
|
|
153 3S 0.04927 -0.09387 0.05420 -0.16357 0.09444
|
|
154 4S -0.26467 -0.74297 0.42895 1.26066 -0.72784
|
|
155 5S 0.02980 -0.03240 0.01870 -0.01799 0.01039
|
|
156 6PX -0.29861 -0.04412 -0.65004 0.41976 0.33668
|
|
157 6PY 0.17240 -0.65004 -0.79473 0.33668 0.80852
|
|
158 6PZ -1.02220 0.82020 -0.47354 1.01355 -0.58518
|
|
159 7PX 0.41127 0.04367 0.89215 -0.56485 -0.47656
|
|
160 7PY -0.23745 0.89215 1.07384 -0.47656 -1.11513
|
|
161 7PZ 1.36061 -1.09749 0.63363 -1.40288 0.80995
|
|
162 8PX -0.45373 -0.01882 -0.97700 0.68805 0.47634
|
|
163 8PY 0.26196 -0.97700 -1.14696 0.47634 1.23808
|
|
164 8PZ -1.36115 1.11248 -0.64229 1.44051 -0.83168
|
|
165 9PX 0.02683 0.19253 -0.28434 -0.20566 0.31177
|
|
166 9PY -0.01549 -0.28434 -0.13580 0.31177 0.15434
|
|
167 9PZ -0.30285 0.22756 -0.13138 0.47737 -0.27561
|
|
168 10D 0 0.03305 -0.03067 0.01771 -0.01355 0.00782
|
|
169 10D+1 -0.03948 0.00167 0.00087 0.03005 -0.02932
|
|
170 10D-1 0.02280 0.00087 0.00268 -0.02932 -0.00381
|
|
171 10D+2 -0.02273 -0.02229 -0.06662 0.01435 0.03952
|
|
172 10D-2 0.03937 -0.04088 -0.02229 0.02295 0.01435
|
|
173 11D 0 -0.03530 0.03849 -0.02222 -0.00018 0.00010
|
|
174 11D+1 0.03078 0.02742 -0.01016 0.00530 0.01087
|
|
175 11D-1 -0.01777 -0.01016 0.01569 0.01087 0.01785
|
|
176 11D+2 0.03582 0.03145 0.08461 -0.00945 -0.02731
|
|
177 11D-2 -0.06204 0.04829 0.03145 -0.01640 -0.00945
|
|
178 12D 0 -0.40092 0.33416 -0.19293 0.34565 -0.19956
|
|
179 12D+1 0.51606 -0.54942 0.10326 -0.61169 0.47865
|
|
180 12D-1 -0.29795 0.10326 -0.43019 0.47865 -0.05900
|
|
181 12D+2 0.11647 0.20874 0.73196 -0.34627 -0.59142
|
|
182 12D-2 -0.20173 0.49093 0.20874 -0.19157 -0.34627
|
|
183 13F 0 -0.03669 0.03788 -0.02187 0.03797 -0.02192
|
|
184 13F+1 -0.08441 0.05921 -0.04706 0.05787 -0.03141
|
|
185 13F-1 0.04874 -0.04706 0.00487 -0.03141 0.02161
|
|
186 13F+2 0.03075 -0.05233 -0.03758 -0.03573 0.05649
|
|
187 13F-2 -0.05326 0.02285 -0.05233 0.09775 -0.03573
|
|
188 13F+3 0.00000 0.05915 0.10246 -0.05483 -0.09496
|
|
189 13F-3 -0.02606 0.04202 -0.02426 0.00336 -0.00194
|
|
190 14F 0 0.10183 -0.07723 0.04459 -0.13312 0.07686
|
|
191 14F+1 0.24309 -0.17868 0.13792 -0.16990 0.08309
|
|
192 14F-1 -0.14035 0.13792 -0.01942 0.08309 -0.07395
|
|
193 14F+2 -0.08990 0.15499 0.12761 0.07332 -0.17677
|
|
194 14F-2 0.15572 -0.05136 0.15499 -0.26143 0.07332
|
|
195 14F+3 0.00000 -0.18776 -0.32520 0.15648 0.27104
|
|
196 14F-3 0.11964 -0.13851 0.07997 0.02679 -0.01547
|
|
197 15G 0 0.04804 -0.03018 0.01743 -0.04628 0.02672
|
|
198 15G+1 -0.01656 0.00311 0.00876 0.02926 -0.02453
|
|
199 15G-1 0.00956 0.00876 0.01322 -0.02453 0.00094
|
|
200 15G+2 -0.03510 0.02076 -0.02375 0.01874 -0.01073
|
|
201 15G-2 0.06080 -0.04772 0.02076 -0.03237 0.01874
|
|
202 15G+3 0.00000 -0.03689 -0.06390 0.02282 0.03953
|
|
203 15G-3 -0.04016 0.01857 -0.01072 0.04881 -0.02818
|
|
204 15G+4 -0.02067 0.05588 0.05323 -0.04221 -0.04050
|
|
205 15G-4 -0.03580 0.01129 -0.05588 -0.00824 0.04221
|
|
206 4 H 1S -0.00073 0.00755 0.00436 -0.02278 -0.01315
|
|
207 2S -0.02597 -0.05561 -0.03211 0.07451 0.04302
|
|
208 3S 0.04927 0.09387 0.05420 0.16357 0.09444
|
|
209 4S -0.26467 0.74297 0.42895 -1.26066 -0.72784
|
|
210 5S 0.02980 0.03240 0.01870 0.01799 0.01039
|
|
211 6PX 0.29861 -0.04412 0.65004 0.41976 -0.33668
|
|
212 6PY 0.17240 0.65004 -0.79473 -0.33668 0.80852
|
|
213 6PZ -1.02220 -0.82020 -0.47354 -1.01355 -0.58518
|
|
214 7PX -0.41127 0.04367 -0.89215 -0.56485 0.47656
|
|
215 7PY -0.23745 -0.89215 1.07384 0.47656 -1.11513
|
|
216 7PZ 1.36061 1.09749 0.63363 1.40288 0.80995
|
|
217 8PX 0.45373 -0.01882 0.97700 0.68805 -0.47634
|
|
218 8PY 0.26196 0.97700 -1.14696 -0.47634 1.23808
|
|
219 8PZ -1.36115 -1.11248 -0.64229 -1.44051 -0.83168
|
|
220 9PX -0.02683 0.19253 0.28434 -0.20566 -0.31177
|
|
221 9PY -0.01549 0.28434 -0.13580 -0.31177 0.15434
|
|
222 9PZ -0.30285 -0.22756 -0.13138 -0.47737 -0.27561
|
|
223 10D 0 0.03305 0.03067 0.01771 0.01355 0.00782
|
|
224 10D+1 0.03948 0.00167 -0.00087 0.03005 0.02932
|
|
225 10D-1 0.02280 -0.00087 0.00268 0.02932 -0.00381
|
|
226 10D+2 -0.02273 0.02229 -0.06662 -0.01435 0.03952
|
|
227 10D-2 -0.03937 -0.04088 0.02229 0.02295 -0.01435
|
|
228 11D 0 -0.03530 -0.03849 -0.02222 0.00018 0.00010
|
|
229 11D+1 -0.03078 0.02742 0.01016 0.00530 -0.01087
|
|
230 11D-1 -0.01777 0.01016 0.01569 -0.01087 0.01785
|
|
231 11D+2 0.03582 -0.03145 0.08461 0.00945 -0.02731
|
|
232 11D-2 0.06204 0.04829 -0.03145 -0.01640 0.00945
|
|
233 12D 0 -0.40092 -0.33416 -0.19293 -0.34565 -0.19956
|
|
234 12D+1 -0.51606 -0.54942 -0.10326 -0.61169 -0.47865
|
|
235 12D-1 -0.29795 -0.10326 -0.43019 -0.47865 -0.05900
|
|
236 12D+2 0.11647 -0.20874 0.73196 0.34627 -0.59142
|
|
237 12D-2 0.20173 0.49093 -0.20874 -0.19157 0.34627
|
|
238 13F 0 -0.03669 -0.03788 -0.02187 -0.03797 -0.02192
|
|
239 13F+1 0.08441 0.05921 0.04706 0.05787 0.03141
|
|
240 13F-1 0.04874 0.04706 0.00487 0.03141 0.02161
|
|
241 13F+2 0.03075 0.05233 -0.03758 0.03573 0.05649
|
|
242 13F-2 0.05326 0.02285 0.05233 0.09775 0.03573
|
|
243 13F+3 0.00000 0.05915 -0.10246 -0.05483 0.09496
|
|
244 13F-3 -0.02606 -0.04202 -0.02426 -0.00336 -0.00194
|
|
245 14F 0 0.10183 0.07723 0.04459 0.13312 0.07686
|
|
246 14F+1 -0.24309 -0.17868 -0.13792 -0.16990 -0.08309
|
|
247 14F-1 -0.14035 -0.13792 -0.01942 -0.08309 -0.07395
|
|
248 14F+2 -0.08990 -0.15499 0.12761 -0.07332 -0.17677
|
|
249 14F-2 -0.15572 -0.05136 -0.15499 -0.26143 -0.07332
|
|
250 14F+3 0.00000 -0.18776 0.32520 0.15648 -0.27104
|
|
251 14F-3 0.11964 0.13851 0.07997 -0.02679 -0.01547
|
|
252 15G 0 0.04804 0.03018 0.01743 0.04628 0.02672
|
|
253 15G+1 0.01656 0.00311 -0.00876 0.02926 0.02453
|
|
254 15G-1 0.00956 -0.00876 0.01322 0.02453 0.00094
|
|
255 15G+2 -0.03510 -0.02076 -0.02375 -0.01874 -0.01073
|
|
256 15G-2 -0.06080 -0.04772 -0.02076 -0.03237 -0.01874
|
|
257 15G+3 0.00000 -0.03689 0.06390 0.02282 -0.03953
|
|
258 15G-3 -0.04016 -0.01857 -0.01072 -0.04881 -0.02818
|
|
259 15G+4 -0.02067 -0.05588 0.05323 0.04221 -0.04050
|
|
260 15G-4 0.03580 0.01129 0.05588 -0.00824 -0.04221
|
|
256 257 258 259 260
|
|
(A2)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 17.85363 18.35694 18.49610 18.49610 45.51639
|
|
1 1 Si 1S 0.00000 0.01021 0.00000 0.00000 1.89031
|
|
2 2S 0.00000 0.17365 0.00000 0.00000 6.97529
|
|
3 3S 0.00000 -0.70499 0.00000 0.00000 16.22976
|
|
4 4S 0.00000 -4.81907 0.00000 0.00000 17.79152
|
|
5 5S 0.00000 6.95381 0.00000 0.00000 -11.16546
|
|
6 6S 0.00000 9.11748 0.00000 0.00000 -11.47391
|
|
7 7S 0.00000 -0.08440 0.00000 0.00000 0.51218
|
|
8 8PX 0.00000 0.00000 0.00000 0.21169 0.00000
|
|
9 8PY 0.00000 0.00000 0.21169 0.00000 0.00000
|
|
10 8PZ 0.00000 -0.16656 0.00000 0.00000 -0.25438
|
|
11 9PX 0.00000 0.00000 0.00000 0.35628 0.00000
|
|
12 9PY 0.00000 0.00000 0.35628 0.00000 0.00000
|
|
13 9PZ 0.00000 -0.28937 0.00000 0.00000 -0.63967
|
|
14 10PX 0.00000 0.00000 0.00000 -0.86875 0.00000
|
|
15 10PY 0.00000 0.00000 -0.86875 0.00000 0.00000
|
|
16 10PZ 0.00000 0.32979 0.00000 0.00000 -1.75347
|
|
17 11PX 0.00000 0.00000 0.00000 6.66570 0.00000
|
|
18 11PY 0.00000 0.00000 6.66570 0.00000 0.00000
|
|
19 11PZ 0.00000 -3.19941 0.00000 0.00000 4.28230
|
|
20 12PX 0.00000 0.00000 0.00000 3.96064 0.00000
|
|
21 12PY 0.00000 0.00000 3.96064 0.00000 0.00000
|
|
22 12PZ 0.00000 -1.58995 0.00000 0.00000 1.97225
|
|
23 13PX 0.00000 0.00000 0.00000 -0.09923 0.00000
|
|
24 13PY 0.00000 0.00000 -0.09923 0.00000 0.00000
|
|
25 13PZ 0.00000 0.08223 0.00000 0.00000 -0.23813
|
|
26 14D 0 0.00000 -0.47402 0.00000 0.00000 0.41285
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.65288 0.00000
|
|
28 14D-1 0.00000 0.00000 -0.65288 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 -1.02280 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 -1.02280 0.00000
|
|
31 15D 0 0.00000 -2.19466 0.00000 0.00000 4.41002
|
|
32 15D+1 0.00000 0.00000 0.00000 -2.34993 0.00000
|
|
33 15D-1 0.00000 0.00000 -2.34993 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 -3.74942 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 -3.74942 0.00000
|
|
36 16D 0 0.00000 -0.72793 0.00000 0.00000 -0.18298
|
|
37 16D+1 0.00000 0.00000 0.00000 -0.58554 0.00000
|
|
38 16D-1 0.00000 0.00000 -0.58554 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 -0.87791 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 -0.87791 0.00000
|
|
41 17D 0 0.00000 0.27202 0.00000 0.00000 -0.09589
|
|
42 17D+1 0.00000 0.00000 0.00000 0.22474 0.00000
|
|
43 17D-1 0.00000 0.00000 0.22474 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.33944 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.33944 0.00000
|
|
46 18F 0 0.00000 0.19754 0.00000 0.00000 -0.03108
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.09825 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.09825 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.30940 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.30940 0.00000
|
|
51 18F+3 0.44140 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.35302 0.00000 0.00000 0.10302
|
|
53 19F 0 0.00000 0.67043 0.00000 0.00000 -1.96114
|
|
54 19F+1 0.00000 0.00000 0.00000 -0.22200 0.00000
|
|
55 19F-1 0.00000 0.00000 -0.22200 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.98524 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.98524 0.00000
|
|
58 19F+3 2.61339 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 -1.23406 0.00000 0.00000 3.87983
|
|
60 20F 0 0.00000 0.72975 0.00000 0.00000 -0.47179
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.36527 0.00000
|
|
62 20F-1 0.00000 0.00000 -0.36527 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.59740 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.59740 0.00000
|
|
65 20F+3 0.00881 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 -1.24195 0.00000 0.00000 0.74870
|
|
67 21G 0 0.00000 0.03263 0.00000 0.00000 -0.23255
|
|
68 21G+1 0.00000 0.00000 0.00000 0.17120 0.00000
|
|
69 21G-1 0.00000 0.00000 0.17120 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 -0.04956 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 -0.04956 0.00000
|
|
72 21G+3 -1.13944 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.24061 0.00000 0.00000 -0.85964
|
|
74 21G+4 0.00000 0.00000 -0.01418 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.01418 0.00000
|
|
76 22G 0 0.00000 0.02481 0.00000 0.00000 -0.10993
|
|
77 22G+1 0.00000 0.00000 0.00000 0.28443 0.00000
|
|
78 22G-1 0.00000 0.00000 0.28443 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.07052 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.07052 0.00000
|
|
81 22G+3 -0.28747 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.50368 0.00000 0.00000 -0.80762
|
|
83 22G+4 0.00000 0.00000 0.29021 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 -0.29021 0.00000
|
|
85 23H 0 0.00000 -0.04095 0.00000 0.00000 0.33188
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.02977 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.02977 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 -0.05586 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 -0.05586 0.00000
|
|
90 23H+3 0.10516 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 -0.00933 0.00000 0.00000 -0.11100
|
|
92 23H+4 0.00000 0.00000 0.03709 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 -0.03709 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.01540 0.00000
|
|
95 23H-5 0.00000 0.00000 0.01540 0.00000 0.00000
|
|
96 2 H 1S 0.00000 -0.41703 -0.60909 0.00000 0.13398
|
|
97 2S 0.00000 1.63115 2.28707 0.00000 -1.24449
|
|
98 3S 0.00000 -3.68180 -4.94685 0.00000 5.94900
|
|
99 4S 0.00000 -3.32746 -5.51836 0.00000 2.84626
|
|
100 5S 0.00000 0.18957 0.23570 0.00000 -0.12454
|
|
101 6PX 1.12920 0.00000 0.00000 0.13961 0.00000
|
|
102 6PY 0.00000 1.03482 1.52768 0.00000 -0.13259
|
|
103 6PZ 0.00000 -0.34721 -0.37821 0.00000 0.07089
|
|
104 7PX -1.63412 0.00000 0.00000 -0.22030 0.00000
|
|
105 7PY 0.00000 -1.80997 -2.65099 0.00000 0.63830
|
|
106 7PZ 0.00000 0.59887 0.67237 0.00000 -0.28084
|
|
107 8PX 1.87093 0.00000 0.00000 0.29212 0.00000
|
|
108 8PY 0.00000 2.96458 4.16427 0.00000 -3.19142
|
|
109 8PZ 0.00000 -0.95391 -1.09490 0.00000 1.19101
|
|
110 9PX 0.79656 0.00000 0.00000 0.19232 0.00000
|
|
111 9PY 0.00000 1.70376 2.64668 0.00000 -1.69850
|
|
112 9PZ 0.00000 -0.55641 -0.70066 0.00000 0.69768
|
|
113 10D 0 0.00000 -0.10846 -0.12346 0.00000 0.07411
|
|
114 10D+1 0.03013 0.00000 0.00000 0.01538 0.00000
|
|
115 10D-1 0.00000 -0.13189 -0.16821 0.00000 0.05644
|
|
116 10D+2 0.00000 -0.23127 -0.24563 0.00000 0.11537
|
|
117 10D-2 0.02824 0.00000 0.00000 -0.00838 0.00000
|
|
118 11D 0 0.00000 0.17338 0.15948 0.00000 -0.25045
|
|
119 11D+1 -0.06433 0.00000 0.00000 -0.02641 0.00000
|
|
120 11D-1 0.00000 0.19461 0.24082 0.00000 -0.22096
|
|
121 11D+2 0.00000 0.35573 0.33024 0.00000 -0.41715
|
|
122 11D-2 0.04307 0.00000 0.00000 0.03985 0.00000
|
|
123 12D 0 0.00000 0.43098 0.74007 0.00000 -0.20733
|
|
124 12D+1 0.24567 0.00000 0.00000 0.03258 0.00000
|
|
125 12D-1 0.00000 0.63731 0.76694 0.00000 -0.65651
|
|
126 12D+2 0.00000 0.98526 1.40990 0.00000 -0.71669
|
|
127 12D-2 -1.09622 0.00000 0.00000 -0.23663 0.00000
|
|
128 13F 0 0.00000 -0.04144 -0.06742 0.00000 -0.00638
|
|
129 13F+1 0.03183 0.00000 0.00000 0.00572 0.00000
|
|
130 13F-1 0.00000 0.03187 0.05380 0.00000 0.02522
|
|
131 13F+2 0.00000 -0.05999 -0.06129 0.00000 -0.02507
|
|
132 13F-2 0.04294 0.00000 0.00000 -0.00464 0.00000
|
|
133 13F+3 0.11718 0.00000 0.00000 0.02307 0.00000
|
|
134 13F-3 0.00000 0.08041 0.09824 0.00000 0.02271
|
|
135 14F 0 0.00000 0.20144 0.26844 0.00000 -0.10885
|
|
136 14F+1 -0.09201 0.00000 0.00000 -0.02292 0.00000
|
|
137 14F-1 0.00000 -0.17427 -0.23411 0.00000 0.04759
|
|
138 14F+2 0.00000 0.28205 0.31740 0.00000 -0.09651
|
|
139 14F-2 -0.09693 0.00000 0.00000 0.02069 0.00000
|
|
140 14F+3 -0.33142 0.00000 0.00000 -0.05299 0.00000
|
|
141 14F-3 0.00000 -0.39130 -0.42759 0.00000 0.13952
|
|
142 15G 0 0.00000 -0.00972 -0.01751 0.00000 0.00609
|
|
143 15G+1 -0.01474 0.00000 0.00000 -0.00373 0.00000
|
|
144 15G-1 0.00000 -0.08474 -0.10822 0.00000 0.00192
|
|
145 15G+2 0.00000 -0.03260 -0.03600 0.00000 0.01088
|
|
146 15G-2 0.02493 0.00000 0.00000 0.01811 0.00000
|
|
147 15G+3 -0.00424 0.00000 0.00000 0.01517 0.00000
|
|
148 15G-3 0.00000 -0.09032 -0.09832 0.00000 -0.01516
|
|
149 15G+4 0.00000 -0.11472 -0.10049 0.00000 -0.00410
|
|
150 15G-4 0.06272 0.00000 0.00000 0.01191 0.00000
|
|
151 3 H 1S 0.00000 -0.41703 0.30455 -0.52749 0.13398
|
|
152 2S 0.00000 1.63115 -1.14353 1.98066 -1.24449
|
|
153 3S 0.00000 -3.68180 2.47343 -4.28410 5.94900
|
|
154 4S 0.00000 -3.32746 2.75918 -4.77904 2.84626
|
|
155 5S 0.00000 0.18957 -0.11785 0.20412 -0.12454
|
|
156 6PX -0.56460 0.89618 -0.60105 1.18066 -0.11482
|
|
157 6PY -0.97791 -0.51741 0.48663 -0.60105 0.06629
|
|
158 6PZ 0.00000 -0.34721 0.18911 -0.32754 0.07089
|
|
159 7PX 0.81706 -1.56748 1.05252 -2.04332 0.55278
|
|
160 7PY 1.41519 0.90498 -0.82798 1.05252 -0.31915
|
|
161 7PZ 0.00000 0.59887 -0.33618 0.58229 -0.28084
|
|
162 8PX -0.93547 2.56740 -1.67669 3.19623 -2.76385
|
|
163 8PY -1.62027 -1.48229 1.26015 -1.67669 1.59571
|
|
164 8PZ 0.00000 -0.95391 0.54745 -0.94821 1.19101
|
|
165 9PX -0.39828 1.47550 -1.06276 2.03309 -1.47095
|
|
166 9PY -0.68984 -0.85188 0.80591 -1.06276 0.84925
|
|
167 9PZ 0.00000 -0.55641 0.35033 -0.60679 0.69768
|
|
168 10D 0 0.00000 -0.10846 0.06173 -0.10692 0.07411
|
|
169 10D+1 -0.01506 -0.11422 0.07950 -0.12231 0.04888
|
|
170 10D-1 -0.02609 0.06594 -0.03052 0.07950 -0.02822
|
|
171 10D+2 -0.02446 0.11563 -0.06769 0.10273 -0.05769
|
|
172 10D-2 -0.01412 -0.20029 0.10273 -0.18632 0.09991
|
|
173 11D 0 0.00000 0.17338 -0.07974 0.13812 -0.25045
|
|
174 11D+1 0.03217 0.16854 -0.11571 0.17401 -0.19135
|
|
175 11D-1 0.05571 -0.09730 0.04040 -0.11571 0.11048
|
|
176 11D+2 -0.03730 -0.17787 0.11245 -0.12574 0.20858
|
|
177 11D-2 -0.02153 0.30807 -0.12574 0.25764 -0.36127
|
|
178 12D 0 0.00000 0.43098 -0.37003 0.64092 -0.20733
|
|
179 12D+1 -0.12284 0.55193 -0.31799 0.58335 -0.56856
|
|
180 12D-1 -0.21276 -0.31865 0.21617 -0.31799 0.32826
|
|
181 12D+2 0.94935 -0.49263 0.17500 -0.71297 0.35835
|
|
182 12D-2 0.54811 0.85326 -0.71297 0.99826 -0.62067
|
|
183 13F 0 0.00000 -0.04144 0.03371 -0.05838 -0.00638
|
|
184 13F+1 -0.01592 0.02760 -0.02082 0.04178 0.02184
|
|
185 13F-1 -0.02757 -0.01594 0.01774 -0.02082 -0.01261
|
|
186 13F+2 -0.03719 0.03000 -0.01881 0.02453 0.01254
|
|
187 13F-2 -0.02147 -0.05196 0.02453 -0.04713 -0.02171
|
|
188 13F+3 0.11718 0.00000 -0.01998 -0.01153 0.00000
|
|
189 13F-3 0.00000 0.08041 -0.04912 0.08508 0.02271
|
|
190 14F 0 0.00000 0.20144 -0.13422 0.23248 -0.10885
|
|
191 14F+1 0.04601 -0.15093 0.09145 -0.18131 0.04122
|
|
192 14F-1 0.07969 0.08714 -0.07572 0.09145 -0.02380
|
|
193 14F+2 0.08394 -0.14102 0.09487 -0.12848 0.04826
|
|
194 14F-2 0.04846 0.24426 -0.12848 0.24322 -0.08358
|
|
195 14F+3 -0.33142 0.00000 0.04589 0.02650 0.00000
|
|
196 14F-3 0.00000 -0.39130 0.21379 -0.37030 0.13952
|
|
197 15G 0 0.00000 -0.00972 0.00875 -0.01516 0.00609
|
|
198 15G+1 0.00737 -0.07338 0.04525 -0.08210 0.00166
|
|
199 15G-1 0.01277 0.04237 -0.02985 0.04525 -0.00096
|
|
200 15G+2 -0.02159 0.01630 0.00458 0.02343 -0.00544
|
|
201 15G-2 -0.01247 -0.02823 0.02343 -0.02247 0.00942
|
|
202 15G+3 -0.00424 0.00000 -0.01314 -0.00759 0.00000
|
|
203 15G-3 0.00000 -0.09032 0.04916 -0.08515 -0.01516
|
|
204 15G+4 0.05432 0.05736 -0.03406 0.03836 0.00205
|
|
205 15G-4 -0.03136 0.09935 -0.03836 0.07835 0.00355
|
|
206 4 H 1S 0.00000 -0.41703 0.30455 0.52749 0.13398
|
|
207 2S 0.00000 1.63115 -1.14353 -1.98066 -1.24449
|
|
208 3S 0.00000 -3.68180 2.47343 4.28410 5.94900
|
|
209 4S 0.00000 -3.32746 2.75918 4.77904 2.84626
|
|
210 5S 0.00000 0.18957 -0.11785 -0.20412 -0.12454
|
|
211 6PX -0.56460 -0.89618 0.60105 1.18066 0.11482
|
|
212 6PY 0.97791 -0.51741 0.48663 0.60105 0.06629
|
|
213 6PZ 0.00000 -0.34721 0.18911 0.32754 0.07089
|
|
214 7PX 0.81706 1.56748 -1.05252 -2.04332 -0.55278
|
|
215 7PY -1.41519 0.90498 -0.82798 -1.05252 -0.31915
|
|
216 7PZ 0.00000 0.59887 -0.33618 -0.58229 -0.28084
|
|
217 8PX -0.93547 -2.56740 1.67669 3.19623 2.76385
|
|
218 8PY 1.62027 -1.48229 1.26015 1.67669 1.59571
|
|
219 8PZ 0.00000 -0.95391 0.54745 0.94821 1.19101
|
|
220 9PX -0.39828 -1.47550 1.06276 2.03309 1.47095
|
|
221 9PY 0.68984 -0.85188 0.80591 1.06276 0.84925
|
|
222 9PZ 0.00000 -0.55641 0.35033 0.60679 0.69768
|
|
223 10D 0 0.00000 -0.10846 0.06173 0.10692 0.07411
|
|
224 10D+1 -0.01506 0.11422 -0.07950 -0.12231 -0.04888
|
|
225 10D-1 0.02609 0.06594 -0.03052 -0.07950 -0.02822
|
|
226 10D+2 0.02446 0.11563 -0.06769 -0.10273 -0.05769
|
|
227 10D-2 -0.01412 0.20029 -0.10273 -0.18632 -0.09991
|
|
228 11D 0 0.00000 0.17338 -0.07974 -0.13812 -0.25045
|
|
229 11D+1 0.03217 -0.16854 0.11571 0.17401 0.19135
|
|
230 11D-1 -0.05571 -0.09730 0.04040 0.11571 0.11048
|
|
231 11D+2 0.03730 -0.17787 0.11245 0.12574 0.20858
|
|
232 11D-2 -0.02153 -0.30807 0.12574 0.25764 0.36127
|
|
233 12D 0 0.00000 0.43098 -0.37003 -0.64092 -0.20733
|
|
234 12D+1 -0.12284 -0.55193 0.31799 0.58335 0.56856
|
|
235 12D-1 0.21276 -0.31865 0.21617 0.31799 0.32826
|
|
236 12D+2 -0.94935 -0.49263 0.17500 0.71297 0.35835
|
|
237 12D-2 0.54811 -0.85326 0.71297 0.99826 0.62067
|
|
238 13F 0 0.00000 -0.04144 0.03371 0.05838 -0.00638
|
|
239 13F+1 -0.01592 -0.02760 0.02082 0.04178 -0.02184
|
|
240 13F-1 0.02757 -0.01594 0.01774 0.02082 -0.01261
|
|
241 13F+2 0.03719 0.03000 -0.01881 -0.02453 0.01254
|
|
242 13F-2 -0.02147 0.05196 -0.02453 -0.04713 0.02171
|
|
243 13F+3 0.11718 0.00000 0.01998 -0.01153 0.00000
|
|
244 13F-3 0.00000 0.08041 -0.04912 -0.08508 0.02271
|
|
245 14F 0 0.00000 0.20144 -0.13422 -0.23248 -0.10885
|
|
246 14F+1 0.04601 0.15093 -0.09145 -0.18131 -0.04122
|
|
247 14F-1 -0.07969 0.08714 -0.07572 -0.09145 -0.02380
|
|
248 14F+2 -0.08394 -0.14102 0.09487 0.12848 0.04826
|
|
249 14F-2 0.04846 -0.24426 0.12848 0.24322 0.08358
|
|
250 14F+3 -0.33142 0.00000 -0.04589 0.02650 0.00000
|
|
251 14F-3 0.00000 -0.39130 0.21379 0.37030 0.13952
|
|
252 15G 0 0.00000 -0.00972 0.00875 0.01516 0.00609
|
|
253 15G+1 0.00737 0.07338 -0.04525 -0.08210 -0.00166
|
|
254 15G-1 -0.01277 0.04237 -0.02985 -0.04525 -0.00096
|
|
255 15G+2 0.02159 0.01630 0.00458 -0.02343 -0.00544
|
|
256 15G-2 -0.01247 0.02823 -0.02343 -0.02247 -0.00942
|
|
257 15G+3 -0.00424 0.00000 0.01314 -0.00759 0.00000
|
|
258 15G-3 0.00000 -0.09032 0.04916 0.08515 -0.01516
|
|
259 15G+4 -0.05432 0.05736 -0.03406 -0.03836 0.00205
|
|
260 15G-4 -0.03136 -0.09935 0.03836 0.07835 -0.00355
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07359
|
|
2 2S -0.10005 0.13261
|
|
3 3S 0.15665 -0.21261 0.35242
|
|
4 4S -0.05669 0.07593 -0.13217 0.05292
|
|
5 5S 0.01804 -0.02657 0.07662 -0.04601 0.10575
|
|
6 6S 0.02851 -0.04176 0.11301 -0.06563 0.14441
|
|
7 7S 0.01002 -0.01482 0.04208 -0.02576 0.06039
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ -0.00143 0.00208 -0.00642 0.00411 -0.01056
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00148 -0.00214 0.00646 -0.00413 0.01048
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00030 -0.00043 0.00110 -0.00071 0.00166
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00432 -0.00651 0.02006 -0.01343 0.03454
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00876 -0.01303 0.03869 -0.02498 0.06202
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00353 -0.00521 0.01514 -0.00961 0.02346
|
|
26 14D 0 0.00143 -0.00213 0.00646 -0.00422 0.01061
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00012 -0.00031 0.00176 -0.00155 0.00491
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 -0.00014 0.00022 -0.00046 0.00017 -0.00010
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 -0.00010 0.00013 -0.00022 0.00006 0.00005
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00046 -0.00068 0.00183 -0.00108 0.00242
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 -0.00021 0.00030 -0.00063 0.00027 -0.00032
|
|
53 19F 0 0.00026 -0.00034 0.00086 -0.00047 0.00096
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.00022 0.00022 -0.00035 0.00007 0.00021
|
|
60 20F 0 0.00037 -0.00054 0.00130 -0.00070 0.00138
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 -0.00051 0.00075 -0.00174 0.00090 -0.00168
|
|
67 21G 0 0.00005 -0.00006 0.00014 -0.00007 0.00013
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00005 -0.00005 0.00009 -0.00003 -0.00001
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00002 -0.00002 0.00006 -0.00003 0.00007
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00016 -0.00022 0.00048 -0.00024 0.00040
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 -0.00003 0.00003 -0.00006 0.00002 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00001 -0.00001 0.00001 0.00000 -0.00001
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00089 -0.00132 0.00365 -0.00208 0.00449
|
|
97 2S 0.00219 -0.00320 0.00860 -0.00482 0.01014
|
|
98 3S 0.00413 -0.00624 0.01789 -0.01041 0.02307
|
|
99 4S 0.00325 -0.00485 0.01439 -0.00843 0.01887
|
|
100 5S -0.00054 0.00080 -0.00253 0.00180 -0.00489
|
|
101 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6PY -0.00002 0.00003 -0.00010 0.00006 -0.00015
|
|
103 6PZ 0.00001 -0.00002 0.00006 -0.00004 0.00010
|
|
104 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 7PY -0.00014 0.00020 -0.00048 0.00025 -0.00048
|
|
106 7PZ 0.00007 -0.00010 0.00026 -0.00015 0.00031
|
|
107 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8PY -0.00023 0.00043 -0.00169 0.00114 -0.00298
|
|
109 8PZ 0.00019 -0.00031 0.00107 -0.00071 0.00182
|
|
110 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
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220 9PX 0.00002 0.00001 0.00001 0.00004 0.00002
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221 9PY 0.00001 0.00001 0.00000 0.00002 0.00001
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222 9PZ 0.00001 0.00000 0.00001 0.00001 0.00000
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223 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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224 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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225 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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226 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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227 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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228 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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229 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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230 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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231 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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232 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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233 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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234 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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235 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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236 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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237 12D-2 0.00000 0.00000 0.00000 0.00001 0.00000
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238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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216 217 218 219 220
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216 7PZ 0.00000
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217 8PX 0.00001 0.00026
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218 8PY 0.00001 0.00014 0.00009
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|
219 8PZ 0.00001 0.00011 0.00006 0.00009
|
|
220 9PX 0.00001 0.00030 0.00016 0.00012 0.00036
|
|
221 9PY 0.00001 0.00016 0.00011 0.00007 0.00019
|
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222 9PZ 0.00002 0.00013 0.00008 0.00014 0.00015
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223 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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224 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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225 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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226 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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227 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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228 11D 0 0.00000 -0.00001 -0.00001 0.00000 -0.00001
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229 11D+1 0.00000 0.00001 0.00001 0.00001 0.00002
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230 11D-1 0.00000 0.00001 0.00000 0.00000 0.00001
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231 11D+2 0.00000 0.00001 0.00001 0.00001 0.00001
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232 11D-2 0.00000 0.00002 0.00001 0.00001 0.00002
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233 12D 0 0.00000 -0.00002 -0.00001 0.00000 -0.00003
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234 12D+1 0.00000 0.00004 0.00002 0.00003 0.00005
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235 12D-1 0.00000 0.00002 0.00002 0.00002 0.00003
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236 12D+2 0.00000 0.00004 0.00001 0.00001 0.00004
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|
237 12D-2 0.00000 0.00005 0.00004 0.00002 0.00006
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|
238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F 0 0.00000 -0.00001 -0.00001 0.00000 -0.00001
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246 14F+1 0.00000 -0.00001 0.00000 0.00000 -0.00001
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247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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248 14F+2 0.00000 0.00001 0.00000 0.00000 0.00001
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249 14F-2 0.00000 0.00001 0.00001 0.00000 0.00001
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250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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251 14F-3 0.00000 0.00002 0.00001 0.00001 0.00002
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252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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221 222 223 224 225
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221 9PY 0.00015
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222 9PZ 0.00009 0.00023
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223 10D 0 0.00000 0.00000 0.00000
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224 10D+1 0.00000 0.00000 0.00000 0.00000
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225 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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226 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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227 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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228 11D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
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229 11D+1 0.00001 0.00001 0.00000 0.00000 0.00000
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230 11D-1 0.00001 0.00001 0.00000 0.00000 0.00000
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231 11D+2 0.00001 0.00001 0.00000 0.00000 0.00000
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232 11D-2 0.00001 0.00001 0.00000 0.00000 0.00000
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233 12D 0 -0.00002 0.00001 0.00000 0.00000 0.00000
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234 12D+1 0.00003 0.00005 0.00000 0.00000 0.00000
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235 12D-1 0.00002 0.00003 0.00000 0.00000 0.00000
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236 12D+2 0.00001 0.00001 0.00000 0.00000 0.00000
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237 12D-2 0.00004 0.00002 0.00000 0.00000 0.00000
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238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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245 14F 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
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246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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249 14F-2 0.00001 0.00001 0.00000 0.00000 0.00000
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250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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251 14F-3 0.00001 0.00001 0.00000 0.00000 0.00000
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252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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226 227 228 229 230
|
|
226 10D+2 0.00000
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|
227 10D-2 0.00000 0.00000
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|
228 11D 0 0.00000 0.00000 0.00000
|
|
229 11D+1 0.00000 0.00000 0.00000 0.00000
|
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230 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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231 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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232 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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233 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
234 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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235 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
236 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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237 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 232 233 234 235
|
|
231 11D+2 0.00000
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|
232 11D-2 0.00000 0.00000
|
|
233 12D 0 0.00000 0.00000 0.00001
|
|
234 12D+1 0.00000 0.00000 0.00000 0.00001
|
|
235 12D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
236 12D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
237 12D-2 0.00000 0.00000 -0.00001 0.00001 0.00001
|
|
238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 237 238 239 240
|
|
236 12D+2 0.00001
|
|
237 12D-2 0.00001 0.00001
|
|
238 13F 0 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 242 243 244 245
|
|
241 13F+2 0.00000
|
|
242 13F-2 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 247 248 249 250
|
|
246 14F+1 0.00000
|
|
247 14F-1 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 252 253 254 255
|
|
251 14F-3 0.00000
|
|
252 15G 0 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 257 258 259 260
|
|
256 15G-2 0.00000
|
|
257 15G+3 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07293
|
|
2 2S -0.09907 0.13116
|
|
3 3S 0.15381 -0.20841 0.34031
|
|
4 4S -0.05491 0.07329 -0.12458 0.04816
|
|
5 5S 0.01375 -0.02022 0.05832 -0.03453 0.07810
|
|
6 6S 0.02252 -0.03289 0.08742 -0.04958 0.10576
|
|
7 7S 0.00313 -0.00462 0.01266 -0.00730 0.01595
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00126 -0.00191 0.00509 -0.00310 0.00682
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ -0.00116 0.00176 -0.00479 0.00293 -0.00652
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ -0.00004 0.00007 -0.00034 0.00019 -0.00052
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ -0.00345 0.00500 -0.01311 0.00738 -0.01558
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ -0.00290 0.00423 -0.01112 0.00626 -0.01323
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ -0.00063 0.00094 -0.00262 0.00153 -0.00337
|
|
26 14D 0 -0.00057 0.00083 -0.00206 0.00112 -0.00226
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 247 248 249 250
|
|
246 14F+1 0.00000
|
|
247 14F-1 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 252 253 254 255
|
|
251 14F-3 0.00000
|
|
252 15G 0 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 257 258 259 260
|
|
256 15G-2 0.00000
|
|
257 15G+3 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.14652
|
|
2 2S -0.03314 0.26377
|
|
3 3S -0.09949 0.38774 0.69273
|
|
4 4S -0.02056 0.10660 0.22987 0.10108
|
|
5 5S 0.00289 -0.01954 -0.08039 -0.06746 0.18385
|
|
6 6S 0.00255 -0.01820 -0.07379 -0.06686 0.22153
|
|
7 7S 0.00035 -0.00260 -0.01139 -0.01154 0.04783
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00032
|
|
97 2S 0.00000 0.00000 -0.00005 -0.00016 0.00212
|
|
98 3S 0.00003 -0.00027 -0.00145 -0.00190 0.01096
|
|
99 4S 0.00011 -0.00084 -0.00389 -0.00399 0.01707
|
|
100 5S 0.00001 -0.00006 -0.00023 -0.00015 0.00022
|
|
101 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
103 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 7PY 0.00000 0.00000 0.00000 -0.00001 0.00008
|
|
106 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
107 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8PY 0.00000 -0.00002 -0.00019 -0.00028 0.00139
|
|
109 8PZ 0.00000 0.00000 -0.00003 -0.00004 0.00019
|
|
110 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9PY 0.00001 -0.00008 -0.00057 -0.00064 0.00257
|
|
112 9PZ 0.00000 -0.00002 -0.00010 -0.00012 0.00046
|
|
113 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
119 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
121 11D+2 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
122 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 12D 0 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
124 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 12D-1 0.00000 0.00001 -0.00001 -0.00002 0.00009
|
|
126 12D+2 0.00000 0.00001 0.00000 -0.00002 0.00014
|
|
127 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 14F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
142 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 3 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00032
|
|
152 2S 0.00000 0.00000 -0.00005 -0.00016 0.00212
|
|
153 3S 0.00003 -0.00027 -0.00145 -0.00190 0.01096
|
|
154 4S 0.00011 -0.00084 -0.00389 -0.00399 0.01707
|
|
155 5S 0.00001 -0.00006 -0.00023 -0.00015 0.00022
|
|
156 6PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
157 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 7PX 0.00000 0.00000 0.00000 -0.00001 0.00006
|
|
160 7PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
161 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
162 8PX 0.00000 -0.00002 -0.00014 -0.00021 0.00104
|
|
163 8PY 0.00000 -0.00001 -0.00005 -0.00007 0.00035
|
|
164 8PZ 0.00000 0.00000 -0.00003 -0.00004 0.00019
|
|
165 9PX 0.00001 -0.00006 -0.00043 -0.00048 0.00193
|
|
166 9PY 0.00000 -0.00002 -0.00014 -0.00016 0.00064
|
|
167 9PZ 0.00000 -0.00002 -0.00010 -0.00012 0.00046
|
|
168 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
174 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
175 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
176 11D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
177 11D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
178 12D 0 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
179 12D+1 0.00000 0.00000 0.00000 -0.00002 0.00007
|
|
180 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00002
|
|
181 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00004
|
|
182 12D-2 0.00000 0.00001 0.00000 -0.00002 0.00011
|
|
183 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
187 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
188 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
190 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
193 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 14F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
197 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
200 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
205 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 4 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00032
|
|
207 2S 0.00000 0.00000 -0.00005 -0.00016 0.00212
|
|
208 3S 0.00003 -0.00027 -0.00145 -0.00190 0.01096
|
|
209 4S 0.00011 -0.00084 -0.00389 -0.00399 0.01707
|
|
210 5S 0.00001 -0.00006 -0.00023 -0.00015 0.00022
|
|
211 6PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
212 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 7PX 0.00000 0.00000 0.00000 -0.00001 0.00006
|
|
215 7PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
216 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
217 8PX 0.00000 -0.00002 -0.00014 -0.00021 0.00104
|
|
218 8PY 0.00000 -0.00001 -0.00005 -0.00007 0.00035
|
|
219 8PZ 0.00000 0.00000 -0.00003 -0.00004 0.00019
|
|
220 9PX 0.00001 -0.00006 -0.00043 -0.00048 0.00193
|
|
221 9PY 0.00000 -0.00002 -0.00014 -0.00016 0.00064
|
|
222 9PZ 0.00000 -0.00002 -0.00010 -0.00012 0.00046
|
|
223 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 11D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
229 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
230 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 11D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
232 11D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
233 12D 0 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
234 12D+1 0.00000 0.00000 0.00000 -0.00002 0.00007
|
|
235 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00002
|
|
236 12D+2 0.00000 0.00000 0.00000 -0.00001 0.00004
|
|
237 12D-2 0.00000 0.00001 0.00000 -0.00002 0.00011
|
|
238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 10D+2 0.00000
|
|
227 10D-2 0.00000 0.00000
|
|
228 11D 0 0.00000 0.00000 0.00000
|
|
229 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
230 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
233 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
235 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
231 232 233 234 235
|
|
231 11D+2 0.00000
|
|
232 11D-2 0.00000 0.00000
|
|
233 12D 0 0.00000 0.00000 0.00001
|
|
234 12D+1 0.00000 0.00000 0.00000 0.00002
|
|
235 12D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
236 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 12D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
236 237 238 239 240
|
|
236 12D+2 0.00002
|
|
237 12D-2 0.00000 0.00003
|
|
238 13F 0 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 242 243 244 245
|
|
241 13F+2 0.00000
|
|
242 13F-2 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
246 247 248 249 250
|
|
246 14F+1 0.00000
|
|
247 14F-1 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
251 252 253 254 255
|
|
251 14F-3 0.00000
|
|
252 15G 0 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 257 258 259 260
|
|
256 15G-2 0.00000
|
|
257 15G+3 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 1.99959 0.99980 0.99980 0.00000
|
|
2 2S 0.68081 0.34136 0.33945 0.00191
|
|
3 3S 1.02579 0.51303 0.51276 0.00027
|
|
4 4S 0.24910 0.12113 0.12798 -0.00685
|
|
5 5S 0.39577 0.21816 0.17761 0.04055
|
|
6 6S 0.70315 0.38480 0.31836 0.06644
|
|
7 7S 0.15980 0.11270 0.04710 0.06561
|
|
8 8PX 1.02013 0.51007 0.51007 0.00000
|
|
9 8PY 1.02013 0.51007 0.51007 0.00000
|
|
10 8PZ 1.01580 0.51376 0.50205 0.01171
|
|
11 9PX 0.81242 0.40621 0.40621 0.00000
|
|
12 9PY 0.81242 0.40621 0.40621 0.00000
|
|
13 9PZ 0.81287 0.40545 0.40742 -0.00196
|
|
14 10PX 0.18221 0.09110 0.09110 0.00000
|
|
15 10PY 0.18221 0.09110 0.09110 0.00000
|
|
16 10PZ 0.18071 0.09259 0.08812 0.00448
|
|
17 11PX 0.28628 0.14314 0.14314 0.00000
|
|
18 11PY 0.28628 0.14314 0.14314 0.00000
|
|
19 11PZ 0.24822 0.23477 0.01345 0.22131
|
|
20 12PX 0.36025 0.18013 0.18013 0.00000
|
|
21 12PY 0.36025 0.18013 0.18013 0.00000
|
|
22 12PZ 0.42771 0.41662 0.01109 0.40553
|
|
23 13PX 0.03312 0.01656 0.01656 0.00000
|
|
24 13PY 0.03312 0.01656 0.01656 0.00000
|
|
25 13PZ 0.11873 0.11659 0.00214 0.11444
|
|
26 14D 0 0.01623 0.01505 0.00118 0.01387
|
|
27 14D+1 0.00853 0.00427 0.00427 0.00000
|
|
28 14D-1 0.00853 0.00427 0.00427 0.00000
|
|
29 14D+2 0.02224 0.01112 0.01112 0.00000
|
|
30 14D-2 0.02224 0.01112 0.01112 0.00000
|
|
31 15D 0 0.01699 0.01393 0.00306 0.01087
|
|
32 15D+1 0.01338 0.00669 0.00669 0.00000
|
|
33 15D-1 0.01338 0.00669 0.00669 0.00000
|
|
34 15D+2 0.03462 0.01731 0.01731 0.00000
|
|
35 15D-2 0.03462 0.01731 0.01731 0.00000
|
|
36 16D 0 0.00229 0.00174 0.00055 0.00119
|
|
37 16D+1 0.00229 0.00114 0.00114 0.00000
|
|
38 16D-1 0.00229 0.00114 0.00114 0.00000
|
|
39 16D+2 0.00551 0.00276 0.00276 0.00000
|
|
40 16D-2 0.00551 0.00276 0.00276 0.00000
|
|
41 17D 0 0.00036 0.00028 0.00008 0.00021
|
|
42 17D+1 0.00039 0.00019 0.00019 0.00000
|
|
43 17D-1 0.00039 0.00019 0.00019 0.00000
|
|
44 17D+2 0.00095 0.00047 0.00047 0.00000
|
|
45 17D-2 0.00095 0.00047 0.00047 0.00000
|
|
46 18F 0 0.00018 -0.00012 0.00031 -0.00043
|
|
47 18F+1 0.00021 0.00011 0.00011 0.00000
|
|
48 18F-1 0.00021 0.00011 0.00011 0.00000
|
|
49 18F+2 0.00155 0.00078 0.00078 0.00000
|
|
50 18F-2 0.00155 0.00078 0.00078 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00277 0.00175 0.00103 0.00072
|
|
53 19F 0 0.00073 0.00037 0.00036 0.00001
|
|
54 19F+1 0.00029 0.00015 0.00015 0.00000
|
|
55 19F-1 0.00029 0.00015 0.00015 0.00000
|
|
56 19F+2 0.00159 0.00080 0.00080 0.00000
|
|
57 19F-2 0.00159 0.00080 0.00080 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00342 0.00222 0.00120 0.00103
|
|
60 20F 0 0.00039 0.00018 0.00021 -0.00003
|
|
61 20F+1 0.00015 0.00007 0.00007 0.00000
|
|
62 20F-1 0.00015 0.00007 0.00007 0.00000
|
|
63 20F+2 0.00043 0.00021 0.00021 0.00000
|
|
64 20F-2 0.00043 0.00021 0.00021 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00131 0.00068 0.00063 0.00004
|
|
67 21G 0 0.00001 0.00000 0.00001 0.00000
|
|
68 21G+1 0.00021 0.00011 0.00011 0.00000
|
|
69 21G-1 0.00021 0.00011 0.00011 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00038 0.00025 0.00013 0.00012
|
|
74 21G+4 0.00004 0.00002 0.00002 0.00000
|
|
75 21G-4 0.00004 0.00002 0.00002 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00005 0.00002 0.00002 0.00000
|
|
78 22G-1 0.00005 0.00002 0.00002 0.00000
|
|
79 22G+2 0.00001 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00001 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00022 0.00012 0.00010 0.00002
|
|
83 22G+4 0.00008 0.00004 0.00004 0.00000
|
|
84 22G-4 0.00008 0.00004 0.00004 0.00000
|
|
85 23H 0 0.00003 0.00002 0.00001 0.00001
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00003 0.00001 0.00001 0.00000
|
|
89 23H-2 0.00003 0.00001 0.00001 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00003 0.00002 0.00002 0.00000
|
|
93 23H-4 0.00003 0.00002 0.00002 0.00000
|
|
94 23H+5 0.00004 0.00002 0.00002 0.00000
|
|
95 23H-5 0.00004 0.00002 0.00002 0.00000
|
|
96 2 H 1S 0.03258 0.01659 0.01599 0.00060
|
|
97 2S 0.13494 0.06874 0.06620 0.00255
|
|
98 3S 0.39615 0.20049 0.19566 0.00484
|
|
99 4S 0.43144 0.21765 0.21379 0.00386
|
|
100 5S 0.09533 0.04688 0.04845 -0.00156
|
|
101 6PX 0.00000 0.00000 0.00000 0.00000
|
|
102 6PY 0.00008 0.00004 0.00004 0.00000
|
|
103 6PZ 0.00002 0.00001 0.00001 0.00001
|
|
104 7PX 0.00002 0.00001 0.00001 0.00000
|
|
105 7PY 0.00053 0.00027 0.00026 0.00001
|
|
106 7PZ 0.00011 0.00008 0.00003 0.00005
|
|
107 8PX 0.00060 0.00030 0.00030 0.00000
|
|
108 8PY 0.00758 0.00379 0.00380 -0.00001
|
|
109 8PZ 0.00203 0.00152 0.00051 0.00100
|
|
110 9PX 0.00267 0.00134 0.00134 0.00000
|
|
111 9PY 0.00832 0.00415 0.00417 -0.00002
|
|
112 9PZ 0.00603 0.00522 0.00081 0.00441
|
|
113 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
114 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
116 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
117 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
118 11D 0 0.00003 0.00002 0.00001 0.00000
|
|
119 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
120 11D-1 0.00008 0.00005 0.00003 0.00002
|
|
121 11D+2 0.00014 0.00007 0.00007 0.00000
|
|
122 11D-2 0.00001 0.00001 0.00001 0.00000
|
|
123 12D 0 0.00024 0.00020 0.00003 0.00017
|
|
124 12D+1 0.00002 0.00001 0.00001 0.00000
|
|
125 12D-1 0.00072 0.00054 0.00018 0.00035
|
|
126 12D+2 0.00044 0.00023 0.00021 0.00001
|
|
127 12D-2 0.00061 0.00030 0.00030 0.00000
|
|
128 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
130 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
131 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
134 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
135 14F 0 0.00002 0.00001 0.00001 0.00000
|
|
136 14F+1 0.00000 0.00000 0.00000 0.00000
|
|
137 14F-1 0.00002 0.00002 0.00000 0.00002
|
|
138 14F+2 0.00003 0.00001 0.00002 -0.00001
|
|
139 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
140 14F+3 0.00002 0.00001 0.00001 0.00000
|
|
141 14F-3 0.00004 0.00002 0.00002 0.00000
|
|
142 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
143 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
146 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
148 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
149 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
150 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
151 3 H 1S 0.03258 0.01659 0.01599 0.00060
|
|
152 2S 0.13494 0.06874 0.06620 0.00255
|
|
153 3S 0.39615 0.20049 0.19566 0.00484
|
|
154 4S 0.43144 0.21765 0.21379 0.00386
|
|
155 5S 0.09533 0.04688 0.04845 -0.00156
|
|
156 6PX 0.00006 0.00003 0.00003 0.00000
|
|
157 6PY 0.00002 0.00001 0.00001 0.00000
|
|
158 6PZ 0.00002 0.00001 0.00001 0.00001
|
|
159 7PX 0.00040 0.00020 0.00020 0.00000
|
|
160 7PY 0.00015 0.00008 0.00007 0.00000
|
|
161 7PZ 0.00011 0.00008 0.00003 0.00005
|
|
162 8PX 0.00584 0.00292 0.00292 0.00000
|
|
163 8PY 0.00234 0.00117 0.00117 0.00000
|
|
164 8PZ 0.00203 0.00152 0.00051 0.00100
|
|
165 9PX 0.00691 0.00345 0.00346 -0.00001
|
|
166 9PY 0.00408 0.00204 0.00204 0.00000
|
|
167 9PZ 0.00603 0.00522 0.00081 0.00441
|
|
168 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
169 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
170 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
171 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
172 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
173 11D 0 0.00003 0.00002 0.00001 0.00000
|
|
174 11D+1 0.00006 0.00004 0.00003 0.00001
|
|
175 11D-1 0.00002 0.00001 0.00001 0.00000
|
|
176 11D+2 0.00004 0.00002 0.00002 0.00000
|
|
177 11D-2 0.00010 0.00005 0.00005 0.00000
|
|
178 12D 0 0.00024 0.00020 0.00003 0.00017
|
|
179 12D+1 0.00054 0.00040 0.00014 0.00027
|
|
180 12D-1 0.00019 0.00014 0.00005 0.00009
|
|
181 12D+2 0.00056 0.00028 0.00028 0.00000
|
|
182 12D-2 0.00048 0.00025 0.00024 0.00001
|
|
183 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
185 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
186 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
187 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
188 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
189 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
190 14F 0 0.00002 0.00001 0.00001 0.00000
|
|
191 14F+1 0.00002 0.00001 0.00000 0.00001
|
|
192 14F-1 0.00001 0.00000 0.00000 0.00000
|
|
193 14F+2 0.00001 0.00000 0.00001 0.00000
|
|
194 14F-2 0.00002 0.00001 0.00001 0.00000
|
|
195 14F+3 0.00002 0.00001 0.00001 0.00000
|
|
196 14F-3 0.00004 0.00002 0.00002 0.00000
|
|
197 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
198 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
201 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
202 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
203 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
204 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
205 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
206 4 H 1S 0.03258 0.01659 0.01599 0.00060
|
|
207 2S 0.13494 0.06874 0.06620 0.00255
|
|
208 3S 0.39615 0.20049 0.19566 0.00484
|
|
209 4S 0.43144 0.21765 0.21379 0.00386
|
|
210 5S 0.09533 0.04688 0.04845 -0.00156
|
|
211 6PX 0.00006 0.00003 0.00003 0.00000
|
|
212 6PY 0.00002 0.00001 0.00001 0.00000
|
|
213 6PZ 0.00002 0.00001 0.00001 0.00001
|
|
214 7PX 0.00040 0.00020 0.00020 0.00000
|
|
215 7PY 0.00015 0.00008 0.00007 0.00000
|
|
216 7PZ 0.00011 0.00008 0.00003 0.00005
|
|
217 8PX 0.00584 0.00292 0.00292 0.00000
|
|
218 8PY 0.00234 0.00117 0.00117 0.00000
|
|
219 8PZ 0.00203 0.00152 0.00051 0.00100
|
|
220 9PX 0.00691 0.00345 0.00346 -0.00001
|
|
221 9PY 0.00408 0.00204 0.00204 0.00000
|
|
222 9PZ 0.00603 0.00522 0.00081 0.00441
|
|
223 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
224 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
225 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
226 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
227 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
228 11D 0 0.00003 0.00002 0.00001 0.00000
|
|
229 11D+1 0.00006 0.00004 0.00003 0.00001
|
|
230 11D-1 0.00002 0.00001 0.00001 0.00000
|
|
231 11D+2 0.00004 0.00002 0.00002 0.00000
|
|
232 11D-2 0.00010 0.00005 0.00005 0.00000
|
|
233 12D 0 0.00024 0.00020 0.00003 0.00017
|
|
234 12D+1 0.00054 0.00040 0.00014 0.00027
|
|
235 12D-1 0.00019 0.00014 0.00005 0.00009
|
|
236 12D+2 0.00056 0.00028 0.00028 0.00000
|
|
237 12D-2 0.00048 0.00025 0.00024 0.00001
|
|
238 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00002 0.00001 0.00001 0.00000
|
|
246 14F+1 0.00002 0.00001 0.00000 0.00001
|
|
247 14F-1 0.00001 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00001 0.00000 0.00001 0.00000
|
|
249 14F-2 0.00002 0.00001 0.00001 0.00000
|
|
250 14F+3 0.00002 0.00001 0.00001 0.00000
|
|
251 14F-3 0.00004 0.00002 0.00002 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 Si 12.438752 0.399560 0.399560 0.399560
|
|
2 H 0.399560 0.757214 -0.017959 -0.017959
|
|
3 H 0.399560 -0.017959 0.757214 -0.017959
|
|
4 H 0.399560 -0.017959 -0.017959 0.757214
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 Si 1.008009 -0.018982 -0.018982 -0.018982
|
|
2 H -0.018982 0.024798 0.005248 0.005248
|
|
3 H -0.018982 0.005248 0.024798 0.005248
|
|
4 H -0.018982 0.005248 0.005248 0.024798
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Si 0.362568 0.951064
|
|
2 H -0.120856 0.016312
|
|
3 H -0.120856 0.016312
|
|
4 H -0.120856 0.016312
|
|
Sum of Mulliken charges = 0.00000 1.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Si 0.000000 1.000000
|
|
Electronic spatial extent (au): <R**2>= 59.4012
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -0.0140 Tot= 0.0140
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.1075 YY= -16.1075 ZZ= -16.4426
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.1117 YY= 0.1117 ZZ= -0.2234
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= -1.0480 ZZZ= -2.1352 XYY= 0.0000
|
|
XXY= 1.0480 XXZ= 0.5093 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.5093 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -43.2514 YYYY= -43.2514 ZZZZ= -33.5197 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1821 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -14.4171 XXZZ= -12.6400 YYZZ= -12.6400
|
|
XXYZ= 0.1821 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.561722606086D+01 E-N=-7.241871828906D+02 KE= 2.906238370323D+02
|
|
Symmetry A' KE= 2.645489723273D+02
|
|
Symmetry A" KE= 2.607486470492D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -68.787172 92.241670
|
|
2 (A1)--O -6.135609 13.237178
|
|
3 (E)--O -4.248151 12.200312
|
|
4 (E)--O -4.238680 12.200312
|
|
5 (A1)--O -4.238680 12.192319
|
|
6 (A1)--O -0.728253 1.056613
|
|
7 (E)--O -0.496539 0.837120
|
|
8 (E)--O -0.496539 0.837120
|
|
9 (A1)--O -0.335808 1.018549
|
|
10 (A1)--V 0.105881 0.387450
|
|
11 (E)--V 0.111925 0.230415
|
|
12 (E)--V 0.111925 0.230415
|
|
13 (A1)--V 0.155686 0.290861
|
|
14 (E)--V 0.172928 0.401799
|
|
15 (E)--V 0.172928 0.401799
|
|
16 (A1)--V 0.205068 0.490492
|
|
17 (E)--V 0.261373 0.452764
|
|
18 (E)--V 0.261373 0.452764
|
|
19 (E)--V 0.299945 0.645259
|
|
20 (E)--V 0.299945 0.645259
|
|
21 (A1)--V 0.322810 0.606052
|
|
22 (A1)--V 0.369494 0.947827
|
|
23 (E)--V 0.455734 0.646722
|
|
24 (E)--V 0.455734 0.646722
|
|
25 (A2)--V 0.552731 0.651683
|
|
26 (E)--V 0.566931 0.662699
|
|
27 (E)--V 0.566931 0.662699
|
|
28 (A1)--V 0.588556 0.667911
|
|
29 (E)--V 0.650305 1.106200
|
|
30 (E)--V 0.650305 1.106200
|
|
31 (A1)--V 0.661051 0.963612
|
|
32 (A1)--V 0.717509 1.328427
|
|
33 (E)--V 0.745134 0.978710
|
|
34 (E)--V 0.745134 0.978710
|
|
35 (E)--V 0.771487 1.116120
|
|
36 (E)--V 0.771487 1.116120
|
|
37 (A2)--V 0.825046 0.862348
|
|
38 (A1)--V 0.826130 1.132076
|
|
39 (E)--V 0.837647 1.109567
|
|
40 (E)--V 0.837647 1.109567
|
|
41 (A1)--V 0.852418 1.512188
|
|
42 (E)--V 0.930546 1.285219
|
|
43 (E)--V 0.930546 1.285219
|
|
44 (E)--V 0.976520 1.588606
|
|
45 (E)--V 0.976520 1.588606
|
|
46 (A1)--V 0.993041 1.522929
|
|
47 (A1)--V 1.013427 1.712617
|
|
48 (E)--V 1.118527 1.351566
|
|
49 (E)--V 1.118527 1.351566
|
|
50 (E)--V 1.367645 1.998684
|
|
51 (E)--V 1.367645 1.998684
|
|
52 (A1)--V 1.399146 2.116669
|
|
53 (A2)--V 1.412867 1.688907
|
|
54 (E)--V 1.446901 1.725873
|
|
55 (E)--V 1.446901 1.725873
|
|
56 (E)--V 1.503570 1.734509
|
|
57 (E)--V 1.505195 1.734509
|
|
58 (A1)--V 1.505195 1.771971
|
|
59 (E)--V 1.601989 1.911271
|
|
60 (E)--V 1.601989 1.911271
|
|
61 (E)--V 1.655664 1.888222
|
|
62 (E)--V 1.655664 1.888222
|
|
63 (A1)--V 1.670812 1.882066
|
|
64 (A1)--V 1.714142 1.961128
|
|
65 (A2)--V 1.733737 1.851260
|
|
66 (E)--V 1.763407 2.175637
|
|
67 (E)--V 1.763407 2.175637
|
|
68 (A1)--V 1.800892 2.412497
|
|
69 (A2)--V 1.869687 2.016588
|
|
70 (E)--V 1.950707 2.080939
|
|
71 (E)--V 1.950707 2.080939
|
|
72 (E)--V 2.037657 2.232193
|
|
73 (E)--V 2.037657 2.232193
|
|
74 (A1)--V 2.044809 2.330908
|
|
75 (E)--V 2.160761 2.371165
|
|
76 (E)--V 2.160761 2.371165
|
|
77 (A2)--V 2.174401 2.291112
|
|
78 (A1)--V 2.197131 2.611440
|
|
79 (E)--V 2.205142 3.311029
|
|
80 (E)--V 2.205142 3.311029
|
|
81 (A1)--V 2.260290 3.317741
|
|
82 (E)--V 2.301350 3.627374
|
|
83 (E)--V 2.301350 3.627374
|
|
84 (A1)--V 2.324127 3.155121
|
|
85 (E)--V 2.410816 2.614369
|
|
86 (E)--V 2.410816 2.614369
|
|
87 (E)--V 2.460551 2.870716
|
|
88 (E)--V 2.460551 2.870716
|
|
89 (A1)--V 2.523956 3.363788
|
|
90 (E)--V 2.732861 3.572064
|
|
91 (E)--V 2.732861 3.572064
|
|
92 (E)--V 2.918278 3.376438
|
|
93 (E)--V 2.918278 3.376438
|
|
94 (E)--V 2.943572 3.502504
|
|
95 (E)--V 2.943572 3.502504
|
|
96 (A1)--V 2.955208 3.901569
|
|
97 (E)--V 3.168525 4.076830
|
|
98 (E)--V 3.168525 4.076830
|
|
99 (A2)--V 3.216005 3.682489
|
|
100 (A1)--V 3.242850 4.185322
|
|
101 (E)--V 3.331663 4.058016
|
|
102 (E)--V 3.331663 4.058016
|
|
103 (A2)--V 3.351961 3.800930
|
|
104 (A1)--V 3.391172 4.281363
|
|
105 (E)--V 3.449144 3.995372
|
|
106 (E)--V 3.449144 3.995372
|
|
107 (A1)--V 3.481125 6.295808
|
|
108 (E)--V 3.584251 4.295252
|
|
109 (E)--V 3.584251 4.295252
|
|
110 (A2)--V 3.612789 3.847099
|
|
111 (A1)--V 3.661745 4.985946
|
|
112 (E)--V 3.805174 4.187451
|
|
113 (E)--V 3.805174 4.187451
|
|
114 (E)--V 3.856205 4.364647
|
|
115 (E)--V 3.856205 4.364647
|
|
116 (A2)--V 3.860290 4.073106
|
|
117 (A1)--V 3.868732 4.524351
|
|
118 (E)--V 3.938223 4.512142
|
|
119 (E)--V 3.938223 4.512142
|
|
120 (A1)--V 3.975905 4.667835
|
|
121 (E)--V 4.034809 4.622177
|
|
122 (E)--V 4.034809 4.622177
|
|
123 (A1)--V 4.132784 4.970280
|
|
124 (A2)--V 4.188970 4.736655
|
|
125 (A1)--V 4.202835 4.930928
|
|
126 (E)--V 4.225953 4.518260
|
|
127 (E)--V 4.225953 4.518260
|
|
128 (E)--V 4.304484 4.784689
|
|
129 (E)--V 4.304484 4.784689
|
|
130 (E)--V 4.352298 5.122829
|
|
131 (E)--V 4.352298 5.122829
|
|
132 (A1)--V 4.408351 5.399030
|
|
133 (E)--V 4.498605 5.110883
|
|
134 (E)--V 4.498605 5.110883
|
|
135 (E)--V 4.767045 5.640003
|
|
136 (E)--V 4.767045 5.640003
|
|
137 (A1)--V 4.847144 5.200749
|
|
138 (E)--V 4.952623 6.375995
|
|
139 (E)--V 4.952623 6.375995
|
|
140 (A1)--V 4.997400 7.012308
|
|
141 (A2)--V 5.044161 5.234394
|
|
142 (E)--V 5.060097 6.311217
|
|
143 (E)--V 5.060097 6.311217
|
|
144 (E)--V 5.088623 5.403826
|
|
145 (E)--V 5.088623 5.403826
|
|
146 (E)--V 5.147843 5.468397
|
|
147 (E)--V 5.147843 5.468397
|
|
148 (A1)--V 5.198584 6.265260
|
|
149 (E)--V 5.254832 5.889827
|
|
150 (E)--V 5.254832 5.889827
|
|
151 (A2)--V 5.300502 5.631071
|
|
152 (A1)--V 5.302161 7.387904
|
|
153 (A1)--V 5.369719 5.806254
|
|
154 (E)--V 5.374837 5.711845
|
|
155 (E)--V 5.374837 5.711845
|
|
156 (E)--V 5.462618 5.862274
|
|
157 (E)--V 5.462618 5.862274
|
|
158 (A2)--V 5.542542 5.885775
|
|
159 (E)--V 5.755568 6.223472
|
|
160 (E)--V 5.755568 6.223472
|
|
161 (A2)--V 5.924898 6.381502
|
|
162 (A1)--V 6.003961 6.700327
|
|
163 (E)--V 6.059977 6.889881
|
|
164 (E)--V 6.059977 6.889881
|
|
165 (E)--V 6.299995 7.826093
|
|
166 (E)--V 6.299995 7.826093
|
|
167 (A1)--V 6.448116 9.518503
|
|
168 (E)--V 6.461007 8.747801
|
|
169 (E)--V 6.461007 8.747801
|
|
170 (A1)--V 6.628095 8.223789
|
|
171 (E)--V 6.842960 7.952640
|
|
172 (E)--V 6.842960 7.952640
|
|
173 (A1)--V 6.983806 7.810782
|
|
174 (E)--V 7.066020 7.916986
|
|
175 (E)--V 7.066020 7.916986
|
|
176 (E)--V 7.240376 8.107781
|
|
177 (E)--V 7.240376 8.107781
|
|
178 (A2)--V 7.301900 7.813864
|
|
179 (A1)--V 8.468588 11.324496
|
|
180 (E)--V 8.677163 10.691235
|
|
181 (E)--V 8.677163 10.691235
|
|
182 (A2)--V 12.611809 13.014730
|
|
183 (E)--V 12.626185 13.121037
|
|
184 (E)--V 12.626185 13.121037
|
|
185 (E)--V 12.644072 13.092970
|
|
186 (E)--V 12.644072 13.092970
|
|
187 (A1)--V 12.649062 13.180767
|
|
188 (E)--V 12.661774 13.071821
|
|
189 (E)--V 12.661774 13.071821
|
|
190 (A2)--V 12.668313 13.052705
|
|
191 (A1)--V 12.686195 13.096481
|
|
192 (E)--V 12.686972 13.189326
|
|
193 (E)--V 12.686972 13.189326
|
|
194 (A2)--V 12.692079 13.040922
|
|
195 (E)--V 12.694895 13.048790
|
|
196 (E)--V 12.694895 13.048790
|
|
197 (A1)--V 12.708361 13.032962
|
|
198 (E)--V 12.717512 13.161372
|
|
199 (E)--V 12.717512 13.161372
|
|
200 (A2)--V 12.720697 13.107406
|
|
201 (A1)--V 12.730389 13.157124
|
|
202 (E)--V 12.733506 13.190585
|
|
203 (E)--V 12.733506 13.190585
|
|
204 (E)--V 12.762172 13.177146
|
|
205 (E)--V 12.762172 13.177146
|
|
206 (A2)--V 12.775681 13.117646
|
|
207 (E)--V 12.847804 13.392354
|
|
208 (E)--V 12.847804 13.392354
|
|
209 (A1)--V 12.853773 14.128321
|
|
210 (A1)--V 12.898066 13.574381
|
|
211 (E)--V 12.950240 13.333571
|
|
212 (E)--V 12.950240 13.333571
|
|
213 (E)--V 12.963217 13.321693
|
|
214 (E)--V 12.963217 13.321693
|
|
215 (A1)--V 13.224035 16.337688
|
|
216 (E)--V 13.276175 15.788445
|
|
217 (E)--V 13.276175 15.788445
|
|
218 (A1)--V 13.369618 13.940912
|
|
219 (E)--V 13.468439 14.247260
|
|
220 (E)--V 13.468439 14.247260
|
|
221 (E)--V 13.654888 14.564087
|
|
222 (E)--V 13.654888 14.564087
|
|
223 (A2)--V 13.708913 14.117533
|
|
224 (E)--V 13.865846 14.316909
|
|
225 (E)--V 13.865846 14.316909
|
|
226 (A2)--V 13.868269 14.318906
|
|
227 (A1)--V 13.868389 25.663116
|
|
228 (E)--V 13.898379 14.501171
|
|
229 (E)--V 13.898379 14.501171
|
|
230 (A1)--V 13.953643 19.393679
|
|
231 (E)--V 13.977639 14.791692
|
|
232 (E)--V 13.977639 14.791692
|
|
233 (A2)--V 14.022332 14.608338
|
|
234 (E)--V 14.036009 17.641854
|
|
235 (E)--V 14.036009 17.641854
|
|
236 (A1)--V 14.042893 14.648822
|
|
237 (E)--V 14.088739 14.682549
|
|
238 (E)--V 14.088739 14.682549
|
|
239 (A1)--V 14.265060 18.011082
|
|
240 (E)--V 14.370166 15.080140
|
|
241 (E)--V 14.370166 15.080140
|
|
242 (A2)--V 14.473027 15.155225
|
|
243 (A1)--V 14.507635 15.244690
|
|
244 (E)--V 14.584242 15.430362
|
|
245 (E)--V 14.584242 15.430362
|
|
246 (E)--V 15.327857 18.101422
|
|
247 (E)--V 15.327857 18.101422
|
|
248 (A1)--V 15.495467 17.351622
|
|
249 (E)--V 16.057017 33.144974
|
|
250 (E)--V 16.057017 33.144974
|
|
251 (A1)--V 17.376312 18.924248
|
|
252 (E)--V 17.445255 18.774492
|
|
253 (E)--V 17.445255 18.774492
|
|
254 (E)--V 17.576159 18.925795
|
|
255 (E)--V 17.576159 18.925795
|
|
256 (A2)--V 17.853632 19.188860
|
|
257 (A1)--V 18.356936 20.062351
|
|
258 (E)--V 18.496101 20.227223
|
|
259 (E)--V 18.496101 20.227223
|
|
260 (A1)--V 45.516392 74.220404
|
|
Total kinetic energy from orbitals= 2.916423856246D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Si(29) 0.54187 -481.57699 -171.83864 -160.63679
|
|
2 H(1) 0.00786 35.13567 12.53728 11.72000
|
|
3 H(1) 0.00786 35.13567 12.53728 11.72000
|
|
4 H(1) 0.00786 35.13567 12.53728 11.72000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom -0.667801 -0.667801 1.335603
|
|
2 Atom -0.016506 0.009856 0.006650
|
|
3 Atom 0.003266 -0.009915 0.006650
|
|
4 Atom 0.003266 -0.009915 0.006650
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 -0.011333
|
|
3 Atom -0.011415 -0.009814 0.005666
|
|
4 Atom 0.011415 0.009814 0.005666
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -0.6678 70.843 25.279 23.631 1.0000 -0.0001 0.0000
|
|
1 Si(29) Bbb -0.6678 70.843 25.279 23.631 0.0001 1.0000 0.0000
|
|
Bcc 1.3356 -141.686 -50.557 -47.261 0.0000 0.0000 1.0000
|
|
|
|
Baa -0.0165 -8.807 -3.142 -2.938 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb -0.0032 -1.703 -0.608 -0.568 0.0000 0.6557 0.7550
|
|
Bcc 0.0197 10.510 3.750 3.506 0.0000 0.7550 -0.6557
|
|
|
|
Baa -0.0165 -8.807 -3.142 -2.938 0.5000 0.8660 0.0000
|
|
3 H(1) Bbb -0.0032 -1.703 -0.608 -0.568 0.5679 -0.3279 0.7550
|
|
Bcc 0.0197 10.510 3.750 3.506 -0.6539 0.3775 0.6557
|
|
|
|
Baa -0.0165 -8.807 -3.142 -2.938 -0.5000 0.8660 0.0000
|
|
4 H(1) Bbb -0.0032 -1.703 -0.608 -0.568 -0.5679 -0.3279 0.7550
|
|
Bcc 0.0197 10.510 3.750 3.506 0.6539 0.3775 0.6557
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 10:39:42 2019, MaxMem= 13421772800 cpu: 31.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\H3Si1(2)\LOOS\05-Apr-2019
|
|
\0\\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,2\Si\X,1,1.\H,1,1.484
|
|
80778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H,1,1.4848
|
|
0778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State=2-A1\HF=
|
|
-290.644936\MP2=-290.7738522\MP3=-290.7921665\PUHF=-290.644936\PMP2-0=
|
|
-290.7738522\MP4SDQ=-290.7959265\CCSD=-290.7971429\CCSD(T)=-290.801253
|
|
5\RMSD=6.163e-09\PG=C03V [C3(Si1),3SGV(H1)]\\@
|
|
|
|
|
|
In the beginning there was nothing, which exploded.
|
|
Job cpu time: 1 days 15 hours 57 minutes 8.8 seconds.
|
|
File lengths (MBytes): RWF= 2241 Int= 0 D2E= 0 Chk= 6 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 10:39:43 2019.
|