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srDFT_G2/G09/Mixed_core/Molecules/vtz/Si2H6.out
Pierre-Francois Loos 376a7d1e9b Mixed core
2019-04-01 12:09:35 +02:00

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Entering Gaussian System, Link 0=g09
Input=Si2H6.inp
Output=Si2H6.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193468.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193469.
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
27-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVTZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=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 Wed Mar 27 05:44:17 2019, MaxMem= 0 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Si
Si 1 R
H 1 SIH 2 SICC
H 1 SIH 2 SICC 3 120. 0
H 1 SIH 2 SICC 3 -120. 0
H 2 SIH 1 SICC 3 180. 0
H 2 SIH 1 SICC 6 120. 0
H 2 SIH 1 SICC 6 -120. 0
Variables:
SICC 110.49912
SIH 1.48549
R 2.35422
NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8
IAtWgt= 28 28 1 1 1 1 1 1
AtmWgt= 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 1 1 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 14.0000000 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 0.000000
2 14 0 0.000000 0.000000 2.354217
3 1 0 1.391424 0.000000 -0.520208
4 1 0 -0.695712 -1.205009 -0.520208
5 1 0 -0.695712 1.205009 -0.520208
6 1 0 -1.391424 0.000000 2.874425
7 1 0 0.695712 -1.205009 2.874425
8 1 0 0.695712 1.205009 2.874425
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 Si 0.000000
2 Si 2.354217 0.000000
3 H 1.485489 3.193491 0.000000
4 H 1.485489 3.193491 2.410017 0.000000
5 H 1.485489 3.193491 2.410017 2.410017 0.000000
6 H 3.193491 1.485489 4.389508 3.668732 3.668732
7 H 3.193491 1.485489 3.668732 3.668732 4.389508
8 H 3.193491 1.485489 3.668732 4.389508 3.668732
6 7 8
6 H 0.000000
7 H 2.410017 0.000000
8 H 2.410017 2.410017 0.000000
Stoichiometry H6Si2
Framework group D3D[C3(Si.Si),3SGD(H2)]
Deg. of freedom 3
Full point group D3D NOp 12
Largest Abelian subgroup C2H NOp 4
Largest concise Abelian subgroup C2H NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 14 0 0.000000 0.000000 1.177109
2 14 0 0.000000 0.000000 -1.177109
3 1 0 0.000000 1.391424 1.697317
4 1 0 -1.205009 -0.695712 1.697317
5 1 0 1.205009 -0.695712 1.697317
6 1 0 0.000000 -1.391424 -1.697317
7 1 0 -1.205009 0.695712 -1.697317
8 1 0 1.205009 0.695712 -1.697317
---------------------------------------------------------------------
Rotational constants (GHZ): 43.1679761 5.0135307 5.0135307
Leave Link 202 at Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 24 primitive shells out of 168 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432
0.2549000000D+06 0.6238088535D-04
0.3819000000D+05 0.4845466693D-03
0.8690000000D+04 0.2539893209D-02
0.2462000000D+04 0.1056456546D-01
0.8048000000D+03 0.3680078696D-01
0.2913000000D+03 0.1072426597D+00
0.1136000000D+03 0.2473382989D+00
0.4675000000D+02 0.3897534068D+00
0.1982000000D+02 0.3006716394D+00
0.7708000000D+01 0.5650090631D-01
0.1402000000D+01 0.6226991515D-02
Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432
0.2462000000D+04 -0.1752058729D-04
0.8048000000D+03 -0.2181197954D-03
0.2913000000D+03 -0.1903662287D-02
0.1136000000D+03 -0.1154945923D-01
0.4675000000D+02 -0.4976382836D-01
0.1982000000D+02 -0.9938072155D-01
0.7708000000D+01 0.9431175782D-01
0.3340000000D+01 0.5435385708D+00
0.1402000000D+01 0.4759770115D+00
Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432
0.2462000000D+04 -0.1686141182D-05
0.8048000000D+03 0.4746598974D-05
0.1136000000D+03 0.2340735485D-03
0.4675000000D+02 0.9113181297D-03
0.1982000000D+02 0.4034121524D-02
0.7708000000D+01 -0.5457607873D-02
0.3340000000D+01 -0.7221273589D-01
0.1402000000D+01 -0.3182587179D+00
0.2070000000D+00 0.1142213504D+01
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432
0.4387000000D+00 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.224413109432
0.7944000000D-01 0.1000000000D+01
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.224413109432
0.4815000000D+03 0.2085549471D-02
0.1139000000D+03 0.1667619837D-01
0.3623000000D+02 0.7753893526D-01
0.1334000000D+02 0.2313987378D+00
0.5252000000D+01 0.4239367733D+00
0.2120000000D+01 0.4277947460D+00
Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.224413109432
0.1139000000D+03 -0.2184944274D-03
0.3623000000D+02 -0.4051387665D-03
0.1334000000D+02 -0.7285939736D-02
0.5252000000D+01 -0.5757615037D-02
0.2120000000D+01 -0.5337060557D-01
0.2528000000D+00 0.1015139649D+01
Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.224413109432
0.8561000000D+00 0.1000000000D+01
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.224413109432
0.7889000000D-01 0.1000000000D+01
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.224413109432
0.1590000000D+00 0.1000000000D+01
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.224413109432
0.4810000000D+00 0.1000000000D+01
Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 2.224413109432
0.3360000000D+00 0.1000000000D+01
Atom Si2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -2.224413109432
0.2549000000D+06 0.6238088535D-04
0.3819000000D+05 0.4845466693D-03
0.8690000000D+04 0.2539893209D-02
0.2462000000D+04 0.1056456546D-01
0.8048000000D+03 0.3680078696D-01
0.2913000000D+03 0.1072426597D+00
0.1136000000D+03 0.2473382989D+00
0.4675000000D+02 0.3897534068D+00
0.1982000000D+02 0.3006716394D+00
0.7708000000D+01 0.5650090631D-01
0.1402000000D+01 0.6226991515D-02
Atom Si2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -2.224413109432
0.2462000000D+04 -0.1752058729D-04
0.8048000000D+03 -0.2181197954D-03
0.2913000000D+03 -0.1903662287D-02
0.1136000000D+03 -0.1154945923D-01
0.4675000000D+02 -0.4976382836D-01
0.1982000000D+02 -0.9938072155D-01
0.7708000000D+01 0.9431175782D-01
0.3340000000D+01 0.5435385708D+00
0.1402000000D+01 0.4759770115D+00
Atom Si2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -2.224413109432
0.2462000000D+04 -0.1686141182D-05
0.8048000000D+03 0.4746598974D-05
0.1136000000D+03 0.2340735485D-03
0.4675000000D+02 0.9113181297D-03
0.1982000000D+02 0.4034121524D-02
0.7708000000D+01 -0.5457607873D-02
0.3340000000D+01 -0.7221273589D-01
0.1402000000D+01 -0.3182587179D+00
0.2070000000D+00 0.1142213504D+01
Atom Si2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.224413109432
0.4387000000D+00 0.1000000000D+01
Atom Si2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -2.224413109432
0.7944000000D-01 0.1000000000D+01
Atom Si2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -2.224413109432
0.4815000000D+03 0.2085549471D-02
0.1139000000D+03 0.1667619837D-01
0.3623000000D+02 0.7753893526D-01
0.1334000000D+02 0.2313987378D+00
0.5252000000D+01 0.4239367733D+00
0.2120000000D+01 0.4277947460D+00
Atom Si2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -2.224413109432
0.1139000000D+03 -0.2184944274D-03
0.3623000000D+02 -0.4051387665D-03
0.1334000000D+02 -0.7285939736D-02
0.5252000000D+01 -0.5757615037D-02
0.2120000000D+01 -0.5337060557D-01
0.2528000000D+00 0.1015139649D+01
Atom Si2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -2.224413109432
0.8561000000D+00 0.1000000000D+01
Atom Si2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -2.224413109432
0.7889000000D-01 0.1000000000D+01
Atom Si2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -2.224413109432
0.1590000000D+00 0.1000000000D+01
Atom Si2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -2.224413109432
0.4810000000D+00 0.1000000000D+01
Atom Si2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -2.224413109432
0.3360000000D+00 0.1000000000D+01
Atom H3 Shell 25 S 3 bf 69 - 69 0.000000000000 2.629410702247 3.207463557531
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H3 Shell 26 S 1 bf 70 - 70 0.000000000000 2.629410702247 3.207463557531
0.3258000000D+00 0.1000000000D+01
Atom H3 Shell 27 S 1 bf 71 - 71 0.000000000000 2.629410702247 3.207463557531
0.1027000000D+00 0.1000000000D+01
Atom H3 Shell 28 P 1 bf 72 - 74 0.000000000000 2.629410702247 3.207463557531
0.1407000000D+01 0.1000000000D+01
Atom H3 Shell 29 P 1 bf 75 - 77 0.000000000000 2.629410702247 3.207463557531
0.3880000000D+00 0.1000000000D+01
Atom H3 Shell 30 D 1 bf 78 - 82 0.000000000000 2.629410702247 3.207463557531
0.1057000000D+01 0.1000000000D+01
Atom H4 Shell 31 S 3 bf 83 - 83 -2.277136465129 -1.314705351124 3.207463557531
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H4 Shell 32 S 1 bf 84 - 84 -2.277136465129 -1.314705351124 3.207463557531
0.3258000000D+00 0.1000000000D+01
Atom H4 Shell 33 S 1 bf 85 - 85 -2.277136465129 -1.314705351124 3.207463557531
0.1027000000D+00 0.1000000000D+01
Atom H4 Shell 34 P 1 bf 86 - 88 -2.277136465129 -1.314705351124 3.207463557531
0.1407000000D+01 0.1000000000D+01
Atom H4 Shell 35 P 1 bf 89 - 91 -2.277136465129 -1.314705351124 3.207463557531
0.3880000000D+00 0.1000000000D+01
Atom H4 Shell 36 D 1 bf 92 - 96 -2.277136465129 -1.314705351124 3.207463557531
0.1057000000D+01 0.1000000000D+01
Atom H5 Shell 37 S 3 bf 97 - 97 2.277136465129 -1.314705351124 3.207463557531
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H5 Shell 38 S 1 bf 98 - 98 2.277136465129 -1.314705351124 3.207463557531
0.3258000000D+00 0.1000000000D+01
Atom H5 Shell 39 S 1 bf 99 - 99 2.277136465129 -1.314705351124 3.207463557531
0.1027000000D+00 0.1000000000D+01
Atom H5 Shell 40 P 1 bf 100 - 102 2.277136465129 -1.314705351124 3.207463557531
0.1407000000D+01 0.1000000000D+01
Atom H5 Shell 41 P 1 bf 103 - 105 2.277136465129 -1.314705351124 3.207463557531
0.3880000000D+00 0.1000000000D+01
Atom H5 Shell 42 D 1 bf 106 - 110 2.277136465129 -1.314705351124 3.207463557531
0.1057000000D+01 0.1000000000D+01
Atom H6 Shell 43 S 3 bf 111 - 111 0.000000000000 -2.629410702247 -3.207463557531
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H6 Shell 44 S 1 bf 112 - 112 0.000000000000 -2.629410702247 -3.207463557531
0.3258000000D+00 0.1000000000D+01
Atom H6 Shell 45 S 1 bf 113 - 113 0.000000000000 -2.629410702247 -3.207463557531
0.1027000000D+00 0.1000000000D+01
Atom H6 Shell 46 P 1 bf 114 - 116 0.000000000000 -2.629410702247 -3.207463557531
0.1407000000D+01 0.1000000000D+01
Atom H6 Shell 47 P 1 bf 117 - 119 0.000000000000 -2.629410702247 -3.207463557531
0.3880000000D+00 0.1000000000D+01
Atom H6 Shell 48 D 1 bf 120 - 124 0.000000000000 -2.629410702247 -3.207463557531
0.1057000000D+01 0.1000000000D+01
Atom H7 Shell 49 S 3 bf 125 - 125 -2.277136465129 1.314705351124 -3.207463557531
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H7 Shell 50 S 1 bf 126 - 126 -2.277136465129 1.314705351124 -3.207463557531
0.3258000000D+00 0.1000000000D+01
Atom H7 Shell 51 S 1 bf 127 - 127 -2.277136465129 1.314705351124 -3.207463557531
0.1027000000D+00 0.1000000000D+01
Atom H7 Shell 52 P 1 bf 128 - 130 -2.277136465129 1.314705351124 -3.207463557531
0.1407000000D+01 0.1000000000D+01
Atom H7 Shell 53 P 1 bf 131 - 133 -2.277136465129 1.314705351124 -3.207463557531
0.3880000000D+00 0.1000000000D+01
Atom H7 Shell 54 D 1 bf 134 - 138 -2.277136465129 1.314705351124 -3.207463557531
0.1057000000D+01 0.1000000000D+01
Atom H8 Shell 55 S 3 bf 139 - 139 2.277136465129 1.314705351124 -3.207463557531
0.3387000000D+02 0.2549486323D-01
0.5095000000D+01 0.1903627659D+00
0.1159000000D+01 0.8521620222D+00
Atom H8 Shell 56 S 1 bf 140 - 140 2.277136465129 1.314705351124 -3.207463557531
0.3258000000D+00 0.1000000000D+01
Atom H8 Shell 57 S 1 bf 141 - 141 2.277136465129 1.314705351124 -3.207463557531
0.1027000000D+00 0.1000000000D+01
Atom H8 Shell 58 P 1 bf 142 - 144 2.277136465129 1.314705351124 -3.207463557531
0.1407000000D+01 0.1000000000D+01
Atom H8 Shell 59 P 1 bf 145 - 147 2.277136465129 1.314705351124 -3.207463557531
0.3880000000D+00 0.1000000000D+01
Atom H8 Shell 60 D 1 bf 148 - 152 2.277136465129 1.314705351124 -3.207463557531
0.1057000000D+01 0.1000000000D+01
There are 53 symmetry adapted cartesian basis functions of AG symmetry.
There are 31 symmetry adapted cartesian basis functions of BG symmetry.
There are 31 symmetry adapted cartesian basis functions of AU symmetry.
There are 53 symmetry adapted cartesian basis functions of BU symmetry.
There are 47 symmetry adapted basis functions of AG symmetry.
There are 29 symmetry adapted basis functions of BG symmetry.
There are 29 symmetry adapted basis functions of AU symmetry.
There are 47 symmetry adapted basis functions of BU symmetry.
152 basis functions, 292 primitive gaussians, 168 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 90.4437310430 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= 8 NActive= 8 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 Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 152 RedAO= T EigKep= 2.07D-03 NBF= 47 29 29 47
NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 29 47
Leave Link 302 at Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -580.896344760388
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A2U) (A1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G)
(A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G)
Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU)
(EU) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG)
(EU) (EU) (EG) (EG) (A1G) (A2U) (A2U) (EG) (EG)
(A1G) (A1U) (A2U) (A2G) (EU) (EU) (EU) (EU) (EG)
(EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU)
(A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G)
(A2U) (EG) (EG) (A1U) (EU) (EU) (A1G) (A2U) (A2G)
(EG) (EG) (EU) (EU) (A2U) (EU) (EU) (A1G) (EG)
(EG) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG)
(EG) (EU) (EU) (A2U) (A1U) (A2G) (EU) (EU) (EG)
(EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (A1G) (EG)
(EG) (A2U) (A1G) (EU) (EU) (A1U) (EU) (EU) (A2U)
(A2G) (EG) (EG) (EU) (EU) (A1U) (EG) (EG) (EG)
(EG) (A1G) (A2G) (A2U) (A2U) (EU) (EU) (A1G) (EG)
(EG) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Wed Mar 27 05:44:18 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
IVT= 106594 IEndB= 106594 NGot= 33554432 MDV= 33492871
LenX= 33492871 LenY= 33464206
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
Fock matrices will be formed incrementally for 20 cycles.
Integral accuracy reduced to 1.0D-05 until final iterations.
Cycle 1 Pass 0 IDiag 1:
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
E= -581.311867268088
DIIS: error= 4.08D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -581.311867268088 IErMin= 1 ErrMin= 4.08D-02
ErrMax= 4.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01
IDIUse=3 WtCom= 5.92D-01 WtEn= 4.08D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.534 Goal= None Shift= 0.000
GapD= 0.534 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.95D-03 MaxDP=8.15D-02 OVMax= 4.69D-02
Cycle 2 Pass 0 IDiag 1:
RMSU= 1.94D-03 CP: 1.01D+00
E= -581.369134840921 Delta-E= -0.057267572833 Rises=F Damp=F
DIIS: error= 3.17D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -581.369134840921 IErMin= 2 ErrMin= 3.17D-03
ErrMax= 3.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-03 BMatP= 1.66D-01
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02
Coeff-Com: 0.210D-02 0.998D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.204D-02 0.998D+00
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=3.07D-04 MaxDP=5.94D-03 DE=-5.73D-02 OVMax= 1.48D-02
Cycle 3 Pass 0 IDiag 1:
RMSU= 3.04D-04 CP: 1.01D+00 1.01D+00
E= -581.370667602361 Delta-E= -0.001532761441 Rises=F Damp=F
DIIS: error= 1.25D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -581.370667602361 IErMin= 3 ErrMin= 1.25D-03
ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 1.39D-03
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02
Coeff-Com: -0.123D-01-0.560D-01 0.107D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.121D-01-0.553D-01 0.107D+01
Gap= 0.535 Goal= None Shift= 0.000
RMSDP=7.25D-05 MaxDP=1.78D-03 DE=-1.53D-03 OVMax= 5.76D-03
Cycle 4 Pass 0 IDiag 1:
RMSU= 5.23D-05 CP: 1.01D+00 1.03D+00 1.12D+00
E= -581.370830364465 Delta-E= -0.000162762103 Rises=F Damp=F
DIIS: error= 3.79D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -581.370830364465 IErMin= 4 ErrMin= 3.79D-04
ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-06 BMatP= 7.34D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03
Coeff-Com: 0.341D-02-0.221D-01-0.249D+00 0.127D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.340D-02-0.220D-01-0.248D+00 0.127D+01
Gap= 0.536 Goal= None Shift= 0.000
RMSDP=2.70D-05 MaxDP=5.39D-04 DE=-1.63D-04 OVMax= 2.55D-03
Cycle 5 Pass 0 IDiag 1:
RMSU= 8.51D-06 CP: 1.01D+00 1.03D+00 1.18D+00 1.38D+00
E= -581.370847476304 Delta-E= -0.000017111839 Rises=F Damp=F
DIIS: error= 5.77D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -581.370847476304 IErMin= 5 ErrMin= 5.77D-05
ErrMax= 5.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 4.68D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.331D-05 0.559D-02-0.248D-01-0.127D+00 0.115D+01
Coeff: 0.331D-05 0.559D-02-0.248D-01-0.127D+00 0.115D+01
Gap= 0.536 Goal= None Shift= 0.000
RMSDP=5.55D-06 MaxDP=1.09D-04 DE=-1.71D-05 OVMax= 5.58D-04
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
Cycle 6 Pass 1 IDiag 1:
E= -581.370850719888 Delta-E= -0.000003243584 Rises=F Damp=F
DIIS: error= 1.92D-05 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -581.370850719888 IErMin= 1 ErrMin= 1.92D-05
ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.13D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.100D+01
Coeff: 0.100D+01
Gap= 0.536 Goal= None Shift= 0.000
RMSDP=5.55D-06 MaxDP=1.09D-04 DE=-3.24D-06 OVMax= 5.28D-05
Cycle 7 Pass 1 IDiag 1:
RMSU= 1.04D-06 CP: 1.00D+00
E= -581.370850731877 Delta-E= -0.000000011989 Rises=F Damp=F
DIIS: error= 2.56D-06 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -581.370850731877 IErMin= 2 ErrMin= 2.56D-06
ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 1.13D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.734D-01 0.107D+01
Coeff: -0.734D-01 0.107D+01
Gap= 0.536 Goal= None Shift= 0.000
RMSDP=3.09D-07 MaxDP=8.72D-06 DE=-1.20D-08 OVMax= 2.55D-05
Cycle 8 Pass 1 IDiag 1:
RMSU= 2.03D-07 CP: 1.00D+00 1.22D+00
E= -581.370850733498 Delta-E= -0.000000001621 Rises=F Damp=F
DIIS: error= 9.58D-07 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -581.370850733498 IErMin= 3 ErrMin= 9.58D-07
ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-11 BMatP= 4.68D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.195D-01-0.264D+00 0.128D+01
Coeff: -0.195D-01-0.264D+00 0.128D+01
Gap= 0.536 Goal= None Shift= 0.000
RMSDP=1.39D-07 MaxDP=3.16D-06 DE=-1.62D-09 OVMax= 1.12D-05
Cycle 9 Pass 1 IDiag 1:
RMSU= 3.90D-08 CP: 1.00D+00 1.31D+00 1.47D+00
E= -581.370850733727 Delta-E= -0.000000000229 Rises=F Damp=F
DIIS: error= 1.83D-07 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -581.370850733727 IErMin= 4 ErrMin= 1.83D-07
ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 5.31D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.279D-02-0.810D-01 0.928D-01 0.985D+00
Coeff: 0.279D-02-0.810D-01 0.928D-01 0.985D+00
Gap= 0.536 Goal= None Shift= 0.000
RMSDP=2.33D-08 MaxDP=4.58D-07 DE=-2.29D-10 OVMax= 2.21D-06
Cycle 10 Pass 1 IDiag 1:
RMSU= 6.88D-09 CP: 1.00D+00 1.32D+00 1.56D+00 1.13D+00
E= -581.370850733714 Delta-E= 0.000000000013 Rises=F Damp=F
DIIS: error= 3.35D-08 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -581.370850733727 IErMin= 5 ErrMin= 3.35D-08
ErrMax= 3.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-14 BMatP= 2.11D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.296D-03 0.339D-01-0.663D-01-0.336D+00 0.137D+01
Coeff: -0.296D-03 0.339D-01-0.663D-01-0.336D+00 0.137D+01
Gap= 0.536 Goal= None Shift= 0.000
RMSDP=3.89D-09 MaxDP=7.17D-08 DE= 1.27D-11 OVMax= 3.65D-07
SCF Done: E(ROHF) = -581.370850734 A.U. after 10 cycles
NFock= 10 Conv=0.39D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 5.813705353390D+02 PE=-1.567059022658D+03 EE= 3.138739055419D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 05:44:25 2019, MaxMem= 33554432 cpu: 7.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+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 9.05D-05
Largest valence mixing into a core orbital is 3.16D-04
Largest core mixing into a valence orbital is 9.05D-05
Range of M.O.s used for correlation: 11 152
NBasis= 152 NAE= 17 NBE= 17 NFC= 10 NFV= 0
NROrb= 142 NOA= 7 NOB= 7 NVA= 135 NVB= 135
Singles contribution to E2= -0.3526406638D-15
Leave Link 801 at Wed Mar 27 05:44:26 2019, MaxMem= 33554432 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 32733151
LASXX= 2420538 LTotXX= 2420538 LenRXX= 4901954
LTotAB= 2481416 MaxLAS= 5192656 LenRXY= 0
NonZer= 7322492 LenScr= 11534336 LnRSAI= 5192656
LnScr1= 8257536 LExtra= 0 Total= 29886482
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 7 LenV= 32733151
LASXX= 2420538 LTotXX= 2420538 LenRXX= 4663287
LTotAB= 2242749 MaxLAS= 5192656 LenRXY= 0
NonZer= 7083825 LenScr= 11206656 LnRSAI= 5192656
LnScr1= 8257536 LExtra= 0 Total= 29320135
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.8917476715D-02 E2= -0.1706155453D-01
alpha-beta T2 = 0.9579123057D-01 E2= -0.2302543609D+00
beta-beta T2 = 0.8917476715D-02 E2= -0.1706155453D-01
ANorm= 0.1055284883D+01
E2 = -0.2643774700D+00 EUMP2 = -0.58163522820369D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.58137085073D+03 E(PMP2)= -0.58163522820D+03
Leave Link 804 at Wed Mar 27 05:44:35 2019, MaxMem= 33554432 cpu: 8.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 10 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.
Would need an additional 51059113 words for in-memory AO integral storage.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 990000000 NMat= 140 IRICut= 227 DoRegI=T DoRafI=T ISym2E=-1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
MP4(R+Q)= 0.49203821D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 8.9970670D-02 conv= 1.00D-05.
RLE energy= -0.2582386886
E3= -0.42919110D-01 EROMP3= -0.58167814731D+03
E4(SDQ)= -0.64901009D-02 ROMP4(SDQ)= -0.58168463741D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.25809276 E(Corr)= -581.62894349
NORM(A)= 0.10522772D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 5.7985193D-01 conv= 1.00D-05.
RLE energy= -0.2679300306
DE(Corr)= -0.30018722 E(CORR)= -581.67103795 Delta=-4.21D-02
NORM(A)= 0.10567935D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 4.8361178D-01 conv= 1.00D-05.
RLE energy= -0.2890708765
DE(Corr)= -0.30255246 E(CORR)= -581.67340320 Delta=-2.37D-03
NORM(A)= 0.10683894D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 2.6745653D-01 conv= 1.00D-05.
RLE energy= -0.3152286547
DE(Corr)= -0.30797525 E(CORR)= -581.67882598 Delta=-5.42D-03
NORM(A)= 0.10856453D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 1.3545058D-02 conv= 1.00D-05.
RLE energy= -0.3134549648
DE(Corr)= -0.31477308 E(CORR)= -581.68562381 Delta=-6.80D-03
NORM(A)= 0.10846065D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 1.2908822D-02 conv= 1.00D-05.
RLE energy= -0.3146494735
DE(Corr)= -0.31434190 E(CORR)= -581.68519263 Delta= 4.31D-04
NORM(A)= 0.10855049D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 9.7385132D-04 conv= 1.00D-05.
RLE energy= -0.3146456486
DE(Corr)= -0.31464584 E(CORR)= -581.68549657 Delta=-3.04D-04
NORM(A)= 0.10855105D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 3.4352595D-04 conv= 1.00D-05.
RLE energy= -0.3146445049
DE(Corr)= -0.31464608 E(CORR)= -581.68549681 Delta=-2.44D-07
NORM(A)= 0.10855090D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 8.8513290D-05 conv= 1.00D-05.
RLE energy= -0.3146449122
DE(Corr)= -0.31464468 E(CORR)= -581.68549542 Delta= 1.40D-06
NORM(A)= 0.10855095D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 2.3468165D-05 conv= 1.00D-05.
RLE energy= -0.3146449329
DE(Corr)= -0.31464492 E(CORR)= -581.68549566 Delta=-2.41D-07
NORM(A)= 0.10855096D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFJK 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
Norm of the A-vectors is 8.5097104D-06 conv= 1.00D-05.
RLE energy= -0.3146449500
DE(Corr)= -0.31464493 E(CORR)= -581.68549566 Delta=-5.88D-09
NORM(A)= 0.10855096D+01
CI/CC converged in 11 iterations to DelEn=-5.88D-09 Conv= 1.00D-07 ErrA1= 8.51D-06 Conv= 1.00D-05
Largest amplitude= 2.95D-02
Time for triples= 571.28 seconds.
T4(CCSD)= -0.95349115D-02
T5(CCSD)= 0.20965296D-03
CCSD(T)= -0.58169482092D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 06:28:02 2019, MaxMem= 33554432 cpu: 641.9
(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 (A1G) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG)
(A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G)
Virtual (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (EU)
(EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU)
(EG) (EG) (A1G) (EG) (EG) (A2U) (A2U) (EG) (EG)
(A1G) (A2U) (A1U) (A2G) (EU) (EU) (EU) (EU) (EG)
(EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU)
(A1G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G)
(A2U) (EG) (EG) (A1U) (EU) (EU) (A2U) (A1G) (A2G)
(EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG)
(EG) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG)
(EG) (EU) (EU) (A2U) (A1U) (A2G) (EU) (EU) (EG)
(EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG)
(A1G) (A2U) (A1G) (EU) (EU) (A1U) (EU) (EU) (A2U)
(A2G) (EG) (EG) (A1U) (EU) (EU) (EG) (EG) (A2G)
(A1G) (EG) (EG) (A2U) (A2U) (EU) (EU) (EG) (EG)
(A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -68.77509 -68.77509 -6.12479 -6.12465 -4.23090
Alpha occ. eigenvalues -- -4.23067 -4.23067 -4.23059 -4.23059 -4.23023
Alpha occ. eigenvalues -- -0.75697 -0.67961 -0.49948 -0.49948 -0.47323
Alpha occ. eigenvalues -- -0.47323 -0.40506
Alpha virt. eigenvalues -- 0.13106 0.13257 0.13257 0.14784 0.16888
Alpha virt. eigenvalues -- 0.16888 0.19915 0.26110 0.29121 0.29121
Alpha virt. eigenvalues -- 0.31807 0.31807 0.32626 0.32626 0.35725
Alpha virt. eigenvalues -- 0.41912 0.45214 0.45214 0.46270 0.46270
Alpha virt. eigenvalues -- 0.50876 0.51967 0.51967 0.52213 0.55645
Alpha virt. eigenvalues -- 0.65805 0.65805 0.70036 0.82873 0.84560
Alpha virt. eigenvalues -- 0.85148 0.85464 0.85464 0.96052 0.96052
Alpha virt. eigenvalues -- 0.98329 0.98329 1.00070 1.06150 1.10440
Alpha virt. eigenvalues -- 1.10440 1.14041 1.14041 1.21319 1.21319
Alpha virt. eigenvalues -- 1.23651 1.29972 1.29972 1.30197 1.30197
Alpha virt. eigenvalues -- 1.31455 1.35575 1.35575 1.43230 1.47254
Alpha virt. eigenvalues -- 1.49041 1.49041 1.49679 1.56583 1.56583
Alpha virt. eigenvalues -- 1.62226 1.62703 1.64101 1.69450 1.69450
Alpha virt. eigenvalues -- 1.71172 1.71172 1.76971 1.81706 1.81706
Alpha virt. eigenvalues -- 1.83348 1.89126 1.89126 2.51941 2.64763
Alpha virt. eigenvalues -- 2.64763 2.68734 2.68734 2.81500 2.86469
Alpha virt. eigenvalues -- 3.11234 3.11234 3.28515 3.28515 3.43759
Alpha virt. eigenvalues -- 3.44087 3.44179 3.47839 3.47839 3.51464
Alpha virt. eigenvalues -- 3.51464 3.62395 3.62395 3.66934 3.66934
Alpha virt. eigenvalues -- 3.67979 3.70384 3.85996 3.85996 3.86226
Alpha virt. eigenvalues -- 3.87806 3.89587 3.90994 3.90994 3.95165
Alpha virt. eigenvalues -- 3.96204 3.96204 3.99115 4.00682 4.02389
Alpha virt. eigenvalues -- 4.02389 4.15930 4.19453 4.19453 4.20237
Alpha virt. eigenvalues -- 4.20237 4.27888 4.30076 4.32455 4.32455
Alpha virt. eigenvalues -- 4.33175 4.45809 4.47489 4.47489 4.52572
Alpha virt. eigenvalues -- 4.52572 4.53218 4.55333 4.55333 4.96244
Alpha virt. eigenvalues -- 4.96244 4.96612 4.96612 5.68837 5.72767
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A2U)--O (A1G)--O (A2U)--O (A1G)--O
Eigenvalues -- -68.77509 -68.77509 -6.12479 -6.12465 -4.23090
1 1 Si 1S 0.70856 0.70857 -0.18893 -0.18897 -0.00013
2 2S -0.00507 -0.00504 0.70904 0.70887 0.00024
3 3S 0.00050 0.00060 -0.00950 -0.01054 -0.00089
4 4S -0.00085 -0.00089 0.03653 0.03677 0.00036
5 5S -0.00026 -0.00043 0.00328 0.00569 -0.00015
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.00023 -0.00025 0.65093
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00001 -0.00003 -0.00064 -0.00012 0.00240
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00001 -0.00004 -0.00004 0.09379
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00001 0.00006 0.00010 -0.00105 0.00015
18 10D 0 -0.00001 0.00000 0.00034 0.00032 -0.00042
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00001 0.00020 0.00000 -0.00022
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.00001 0.00007 0.00011 0.00040
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00020 0.00018 0.00003
35 2 Si 1S 0.70856 -0.70857 -0.18893 0.18897 -0.00013
36 2S -0.00507 0.00504 0.70904 -0.70887 0.00024
37 3S 0.00050 -0.00060 -0.00950 0.01054 -0.00089
38 4S -0.00085 0.00089 0.03653 -0.03677 0.00036
39 5S -0.00026 0.00043 0.00328 -0.00569 -0.00015
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00023 -0.00025 -0.65093
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ -0.00001 -0.00003 0.00064 -0.00012 -0.00240
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00001 0.00004 -0.00004 -0.09379
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00001 0.00006 -0.00010 -0.00105 -0.00015
52 10D 0 -0.00001 0.00000 0.00034 -0.00032 -0.00042
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 -0.00001 0.00020 0.00000 -0.00022
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.00001 -0.00007 0.00011 -0.00040
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 -0.00020 0.00018 -0.00003
69 3 H 1S 0.00000 0.00000 0.00010 0.00010 0.00028
70 2S -0.00003 -0.00003 0.00107 0.00101 0.00045
71 3S 0.00006 0.00006 -0.00067 -0.00060 0.00003
72 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
73 4PY 0.00000 0.00000 -0.00004 -0.00003 -0.00010
74 4PZ 0.00000 0.00000 -0.00003 -0.00001 0.00002
75 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
76 5PY 0.00000 0.00000 -0.00032 -0.00036 -0.00027
77 5PZ 0.00000 0.00000 -0.00009 -0.00017 0.00007
78 6D 0 0.00000 0.00000 -0.00004 -0.00002 -0.00005
79 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D-1 0.00001 0.00001 0.00005 0.00006 -0.00004
81 6D+2 -0.00001 -0.00001 -0.00007 -0.00007 -0.00003
82 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
83 4 H 1S 0.00000 0.00000 0.00010 0.00010 0.00028
84 2S -0.00003 -0.00003 0.00107 0.00101 0.00045
85 3S 0.00006 0.00006 -0.00067 -0.00060 0.00003
86 4PX 0.00000 0.00000 0.00003 0.00003 0.00009
87 4PY 0.00000 0.00000 0.00002 0.00002 0.00005
88 4PZ 0.00000 0.00000 -0.00003 -0.00001 0.00002
89 5PX 0.00000 0.00000 0.00028 0.00031 0.00024
90 5PY 0.00000 0.00000 0.00016 0.00018 0.00014
91 5PZ 0.00000 0.00000 -0.00009 -0.00017 0.00007
92 6D 0 0.00000 0.00000 -0.00004 -0.00002 -0.00005
93 6D+1 -0.00001 -0.00001 -0.00005 -0.00005 0.00004
94 6D-1 0.00000 0.00000 -0.00003 -0.00003 0.00002
95 6D+2 0.00000 0.00000 0.00003 0.00004 0.00001
96 6D-2 0.00001 0.00001 0.00006 0.00006 0.00002
97 5 H 1S 0.00000 0.00000 0.00010 0.00010 0.00028
98 2S -0.00003 -0.00003 0.00107 0.00101 0.00045
99 3S 0.00006 0.00006 -0.00067 -0.00060 0.00003
100 4PX 0.00000 0.00000 -0.00003 -0.00003 -0.00009
101 4PY 0.00000 0.00000 0.00002 0.00002 0.00005
102 4PZ 0.00000 0.00000 -0.00003 -0.00001 0.00002
103 5PX 0.00000 0.00000 -0.00028 -0.00031 -0.00024
104 5PY 0.00000 0.00000 0.00016 0.00018 0.00014
105 5PZ 0.00000 0.00000 -0.00009 -0.00017 0.00007
106 6D 0 0.00000 0.00000 -0.00004 -0.00002 -0.00005
107 6D+1 0.00001 0.00001 0.00005 0.00005 -0.00004
108 6D-1 0.00000 0.00000 -0.00003 -0.00003 0.00002
109 6D+2 0.00000 0.00000 0.00003 0.00004 0.00001
110 6D-2 -0.00001 -0.00001 -0.00006 -0.00006 -0.00002
111 6 H 1S 0.00000 0.00000 0.00010 -0.00010 0.00028
112 2S -0.00003 0.00003 0.00107 -0.00101 0.00045
113 3S 0.00006 -0.00006 -0.00067 0.00060 0.00003
114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
115 4PY 0.00000 0.00000 0.00004 -0.00003 0.00010
116 4PZ 0.00000 0.00000 0.00003 -0.00001 -0.00002
117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
118 5PY 0.00000 0.00000 0.00032 -0.00036 0.00027
119 5PZ 0.00000 0.00000 0.00009 -0.00017 -0.00007
120 6D 0 0.00000 0.00000 -0.00004 0.00002 -0.00005
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
122 6D-1 0.00001 -0.00001 0.00005 -0.00006 -0.00004
123 6D+2 -0.00001 0.00001 -0.00007 0.00007 -0.00003
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
125 7 H 1S 0.00000 0.00000 0.00010 -0.00010 0.00028
126 2S -0.00003 0.00003 0.00107 -0.00101 0.00045
127 3S 0.00006 -0.00006 -0.00067 0.00060 0.00003
128 4PX 0.00000 0.00000 0.00003 -0.00003 0.00009
129 4PY 0.00000 0.00000 -0.00002 0.00002 -0.00005
130 4PZ 0.00000 0.00000 0.00003 -0.00001 -0.00002
131 5PX 0.00000 0.00000 0.00028 -0.00031 0.00024
132 5PY 0.00000 0.00000 -0.00016 0.00018 -0.00014
133 5PZ 0.00000 0.00000 0.00009 -0.00017 -0.00007
134 6D 0 0.00000 0.00000 -0.00004 0.00002 -0.00005
135 6D+1 0.00001 -0.00001 0.00005 -0.00005 -0.00004
136 6D-1 0.00000 0.00000 -0.00003 0.00003 0.00002
137 6D+2 0.00000 0.00000 0.00003 -0.00004 0.00001
138 6D-2 -0.00001 0.00001 -0.00006 0.00006 -0.00002
139 8 H 1S 0.00000 0.00000 0.00010 -0.00010 0.00028
140 2S -0.00003 0.00003 0.00107 -0.00101 0.00045
141 3S 0.00006 -0.00006 -0.00067 0.00060 0.00003
142 4PX 0.00000 0.00000 -0.00003 0.00003 -0.00009
143 4PY 0.00000 0.00000 -0.00002 0.00002 -0.00005
144 4PZ 0.00000 0.00000 0.00003 -0.00001 -0.00002
145 5PX 0.00000 0.00000 -0.00028 0.00031 -0.00024
146 5PY 0.00000 0.00000 -0.00016 0.00018 -0.00014
147 5PZ 0.00000 0.00000 0.00009 -0.00017 -0.00007
148 6D 0 0.00000 0.00000 -0.00004 0.00002 -0.00005
149 6D+1 -0.00001 0.00001 -0.00005 0.00005 0.00004
150 6D-1 0.00000 0.00000 -0.00003 0.00003 0.00002
151 6D+2 0.00000 0.00000 0.00003 -0.00004 0.00001
152 6D-2 0.00001 -0.00001 0.00006 -0.00006 0.00002
6 7 8 9 10
(EU)--O (EU)--O (EG)--O (EG)--O (A2U)--O
Eigenvalues -- -4.23067 -4.23067 -4.23059 -4.23059 -4.23023
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00001
2 2S 0.00000 0.00000 0.00000 0.00000 0.00010
3 3S 0.00000 0.00000 0.00000 0.00000 0.00035
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00033
5 5S 0.00000 0.00000 0.00000 0.00000 0.00178
6 6PX 0.00000 0.65095 0.00000 0.65101 0.00000
7 6PY 0.65095 0.00000 0.65101 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.65123
9 7PX 0.00000 0.00113 0.00000 0.00135 0.00000
10 7PY 0.00113 0.00000 0.00135 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00075
12 8PX 0.00000 0.09406 0.00000 0.09403 0.00000
13 8PY 0.09406 0.00000 0.09403 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.09410
15 9PX 0.00000 -0.00056 0.00000 -0.00030 0.00000
16 9PY -0.00056 0.00000 -0.00030 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00130
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00096
19 10D+1 0.00000 -0.00045 0.00000 -0.00015 0.00000
20 10D-1 -0.00045 0.00000 -0.00015 0.00000 0.00000
21 10D+2 0.00067 0.00000 0.00027 0.00000 0.00000
22 10D-2 0.00000 0.00067 0.00000 0.00027 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00030
24 11D+1 0.00000 -0.00029 0.00000 -0.00022 0.00000
25 11D-1 -0.00029 0.00000 -0.00022 0.00000 0.00000
26 11D+2 0.00021 0.00000 0.00019 0.00000 0.00000
27 11D-2 0.00000 0.00021 0.00000 0.00019 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.00040
29 12F+1 0.00000 0.00020 0.00000 -0.00002 0.00000
30 12F-1 0.00020 0.00000 -0.00002 0.00000 0.00000
31 12F+2 0.00019 0.00000 0.00013 0.00000 0.00000
32 12F-2 0.00000 0.00019 0.00000 0.00013 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00008
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00001
36 2S 0.00000 0.00000 0.00000 0.00000 -0.00010
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00035
38 4S 0.00000 0.00000 0.00000 0.00000 0.00033
39 5S 0.00000 0.00000 0.00000 0.00000 -0.00178
40 6PX 0.00000 0.65095 0.00000 -0.65101 0.00000
41 6PY 0.65095 0.00000 -0.65101 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.65123
43 7PX 0.00000 0.00113 0.00000 -0.00135 0.00000
44 7PY 0.00113 0.00000 -0.00135 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00075
46 8PX 0.00000 0.09406 0.00000 -0.09403 0.00000
47 8PY 0.09406 0.00000 -0.09403 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.09410
49 9PX 0.00000 -0.00056 0.00000 0.00030 0.00000
50 9PY -0.00056 0.00000 0.00030 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00130
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00096
53 10D+1 0.00000 0.00045 0.00000 -0.00015 0.00000
54 10D-1 0.00045 0.00000 -0.00015 0.00000 0.00000
55 10D+2 -0.00067 0.00000 0.00027 0.00000 0.00000
56 10D-2 0.00000 -0.00067 0.00000 0.00027 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00030
58 11D+1 0.00000 0.00029 0.00000 -0.00022 0.00000
59 11D-1 0.00029 0.00000 -0.00022 0.00000 0.00000
60 11D+2 -0.00021 0.00000 0.00019 0.00000 0.00000
61 11D-2 0.00000 -0.00021 0.00000 0.00019 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 -0.00040
63 12F+1 0.00000 0.00020 0.00000 0.00002 0.00000
64 12F-1 0.00020 0.00000 0.00002 0.00000 0.00000
65 12F+2 0.00019 0.00000 -0.00013 0.00000 0.00000
66 12F-2 0.00000 0.00019 0.00000 -0.00013 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00008
69 3 H 1S 0.00066 0.00000 0.00068 0.00000 0.00025
70 2S 0.00177 0.00000 0.00135 0.00000 0.00042
71 3S 0.00057 0.00000 0.00029 0.00000 0.00009
72 4PX 0.00000 0.00007 0.00000 0.00006 0.00000
73 4PY -0.00023 0.00000 -0.00022 0.00000 -0.00010
74 4PZ -0.00011 0.00000 -0.00010 0.00000 0.00002
75 5PX 0.00000 0.00003 0.00000 0.00009 0.00000
76 5PY -0.00069 0.00000 -0.00058 0.00000 -0.00019
77 5PZ -0.00033 0.00000 -0.00025 0.00000 -0.00005
78 6D 0 -0.00001 0.00000 -0.00001 0.00000 -0.00002
79 6D+1 0.00000 -0.00001 0.00000 -0.00001 0.00000
80 6D-1 0.00006 0.00000 0.00003 0.00000 -0.00001
81 6D+2 -0.00004 0.00000 -0.00004 0.00000 -0.00003
82 6D-2 0.00000 -0.00004 0.00000 -0.00004 0.00000
83 4 H 1S -0.00033 -0.00057 -0.00034 -0.00059 0.00025
84 2S -0.00088 -0.00153 -0.00067 -0.00117 0.00042
85 3S -0.00028 -0.00049 -0.00015 -0.00025 0.00009
86 4PX -0.00013 -0.00015 -0.00012 -0.00015 0.00009
87 4PY -0.00001 -0.00013 -0.00001 -0.00012 0.00005
88 4PZ 0.00005 0.00009 0.00005 0.00008 0.00002
89 5PX -0.00031 -0.00051 -0.00029 -0.00041 0.00016
90 5PY -0.00015 -0.00031 -0.00008 -0.00029 0.00009
91 5PZ 0.00016 0.00029 0.00012 0.00022 -0.00005
92 6D 0 0.00000 0.00001 0.00000 0.00001 -0.00002
93 6D+1 0.00003 0.00004 0.00002 0.00002 0.00001
94 6D-1 0.00001 0.00003 0.00000 0.00002 0.00001
95 6D+2 -0.00004 0.00000 -0.00004 0.00000 0.00001
96 6D-2 0.00000 -0.00004 0.00000 -0.00004 0.00002
97 5 H 1S -0.00033 0.00057 -0.00034 0.00059 0.00025
98 2S -0.00088 0.00153 -0.00067 0.00117 0.00042
99 3S -0.00028 0.00049 -0.00015 0.00025 0.00009
100 4PX 0.00013 -0.00015 0.00012 -0.00015 -0.00009
101 4PY -0.00001 0.00013 -0.00001 0.00012 0.00005
102 4PZ 0.00005 -0.00009 0.00005 -0.00008 0.00002
103 5PX 0.00031 -0.00051 0.00029 -0.00041 -0.00016
104 5PY -0.00015 0.00031 -0.00008 0.00029 0.00009
105 5PZ 0.00016 -0.00029 0.00012 -0.00022 -0.00005
106 6D 0 0.00000 -0.00001 0.00000 -0.00001 -0.00002
107 6D+1 -0.00003 0.00004 -0.00002 0.00002 -0.00001
108 6D-1 0.00001 -0.00003 0.00000 -0.00002 0.00001
109 6D+2 -0.00004 0.00000 -0.00004 0.00000 0.00001
110 6D-2 0.00000 -0.00004 0.00000 -0.00004 -0.00002
111 6 H 1S -0.00066 0.00000 0.00068 0.00000 -0.00025
112 2S -0.00177 0.00000 0.00135 0.00000 -0.00042
113 3S -0.00057 0.00000 0.00029 0.00000 -0.00009
114 4PX 0.00000 0.00007 0.00000 -0.00006 0.00000
115 4PY -0.00023 0.00000 0.00022 0.00000 -0.00010
116 4PZ -0.00011 0.00000 0.00010 0.00000 0.00002
117 5PX 0.00000 0.00003 0.00000 -0.00009 0.00000
118 5PY -0.00069 0.00000 0.00058 0.00000 -0.00019
119 5PZ -0.00033 0.00000 0.00025 0.00000 -0.00005
120 6D 0 0.00001 0.00000 -0.00001 0.00000 0.00002
121 6D+1 0.00000 0.00001 0.00000 -0.00001 0.00000
122 6D-1 -0.00006 0.00000 0.00003 0.00000 0.00001
123 6D+2 0.00004 0.00000 -0.00004 0.00000 0.00003
124 6D-2 0.00000 0.00004 0.00000 -0.00004 0.00000
125 7 H 1S 0.00033 -0.00057 -0.00034 0.00059 -0.00025
126 2S 0.00088 -0.00153 -0.00067 0.00117 -0.00042
127 3S 0.00028 -0.00049 -0.00015 0.00025 -0.00009
128 4PX 0.00013 -0.00015 -0.00012 0.00015 -0.00009
129 4PY -0.00001 0.00013 0.00001 -0.00012 0.00005
130 4PZ 0.00005 -0.00009 -0.00005 0.00008 0.00002
131 5PX 0.00031 -0.00051 -0.00029 0.00041 -0.00016
132 5PY -0.00015 0.00031 0.00008 -0.00029 0.00009
133 5PZ 0.00016 -0.00029 -0.00012 0.00022 -0.00005
134 6D 0 0.00000 0.00001 0.00000 -0.00001 0.00002
135 6D+1 0.00003 -0.00004 -0.00002 0.00002 0.00001
136 6D-1 -0.00001 0.00003 0.00000 -0.00002 -0.00001
137 6D+2 0.00004 0.00000 -0.00004 0.00000 -0.00001
138 6D-2 0.00000 0.00004 0.00000 -0.00004 0.00002
139 8 H 1S 0.00033 0.00057 -0.00034 -0.00059 -0.00025
140 2S 0.00088 0.00153 -0.00067 -0.00117 -0.00042
141 3S 0.00028 0.00049 -0.00015 -0.00025 -0.00009
142 4PX -0.00013 -0.00015 0.00012 0.00015 0.00009
143 4PY -0.00001 -0.00013 0.00001 0.00012 0.00005
144 4PZ 0.00005 0.00009 -0.00005 -0.00008 0.00002
145 5PX -0.00031 -0.00051 0.00029 0.00041 0.00016
146 5PY -0.00015 -0.00031 0.00008 0.00029 0.00009
147 5PZ 0.00016 0.00029 -0.00012 -0.00022 -0.00005
148 6D 0 0.00000 -0.00001 0.00000 0.00001 0.00002
149 6D+1 -0.00003 -0.00004 0.00002 0.00002 -0.00001
150 6D-1 -0.00001 -0.00003 0.00000 0.00002 -0.00001
151 6D+2 0.00004 0.00000 -0.00004 0.00000 -0.00001
152 6D-2 0.00000 0.00004 0.00000 -0.00004 -0.00002
11 12 13 14 15
(A1G)--O (A2U)--O (EU)--O (EU)--O (EG)--O
Eigenvalues -- -0.75697 -0.67961 -0.49948 -0.49948 -0.47323
1 1 Si 1S 0.04157 0.03714 0.00000 0.00000 0.00000
2 2S -0.16279 -0.14732 0.00000 0.00000 0.00000
3 3S 0.33610 0.30092 0.00000 0.00000 0.00000
4 4S 0.03725 0.03612 0.00000 0.00000 0.00000
5 5S 0.10474 0.11419 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.10367 0.00000
7 6PY 0.00000 0.00000 -0.10367 0.00000 -0.09975
8 6PZ 0.01131 -0.04042 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.24924 0.00000
10 7PY 0.00000 0.00000 0.24924 0.00000 0.23924
11 7PZ -0.03487 0.08234 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.02552 0.00000
13 8PY 0.00000 0.00000 0.02552 0.00000 0.02587
14 8PZ -0.00136 0.01007 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.09351 0.00000
16 9PY 0.00000 0.00000 0.09351 0.00000 0.09948
17 9PZ -0.01299 0.01501 0.00000 0.00000 0.00000
18 10D 0 0.00934 -0.01382 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.01730 0.00000
20 10D-1 0.00000 0.00000 0.01730 0.00000 0.03389
21 10D+2 0.00000 0.00000 -0.04199 0.00000 -0.04497
22 10D-2 0.00000 0.00000 0.00000 -0.04199 0.00000
23 11D 0 0.00501 -0.01977 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.02358 0.00000
25 11D-1 0.00000 0.00000 0.02358 0.00000 0.03624
26 11D+2 0.00000 0.00000 -0.04018 0.00000 -0.04434
27 11D-2 0.00000 0.00000 0.00000 -0.04018 0.00000
28 12F 0 -0.01135 -0.00626 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.00031 0.00000
30 12F-1 0.00000 0.00000 -0.00031 0.00000 -0.00690
31 12F+2 0.00000 0.00000 -0.01259 0.00000 -0.01237
32 12F-2 0.00000 0.00000 0.00000 -0.01259 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.00907 -0.01250 0.00000 0.00000 0.00000
35 2 Si 1S 0.04157 -0.03714 0.00000 0.00000 0.00000
36 2S -0.16279 0.14732 0.00000 0.00000 0.00000
37 3S 0.33610 -0.30092 0.00000 0.00000 0.00000
38 4S 0.03725 -0.03612 0.00000 0.00000 0.00000
39 5S 0.10474 -0.11419 0.00000 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.10367 0.00000
41 6PY 0.00000 0.00000 -0.10367 0.00000 0.09975
42 6PZ -0.01131 -0.04042 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.24924 0.00000
44 7PY 0.00000 0.00000 0.24924 0.00000 -0.23924
45 7PZ 0.03487 0.08234 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.02552 0.00000
47 8PY 0.00000 0.00000 0.02552 0.00000 -0.02587
48 8PZ 0.00136 0.01007 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.09351 0.00000
50 9PY 0.00000 0.00000 0.09351 0.00000 -0.09948
51 9PZ 0.01299 0.01501 0.00000 0.00000 0.00000
52 10D 0 0.00934 0.01382 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 -0.01730 0.00000
54 10D-1 0.00000 0.00000 -0.01730 0.00000 0.03389
55 10D+2 0.00000 0.00000 0.04199 0.00000 -0.04497
56 10D-2 0.00000 0.00000 0.00000 0.04199 0.00000
57 11D 0 0.00501 0.01977 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 -0.02358 0.00000
59 11D-1 0.00000 0.00000 -0.02358 0.00000 0.03624
60 11D+2 0.00000 0.00000 0.04018 0.00000 -0.04434
61 11D-2 0.00000 0.00000 0.00000 0.04018 0.00000
62 12F 0 0.01135 -0.00626 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 -0.00031 0.00000
64 12F-1 0.00000 0.00000 -0.00031 0.00000 0.00690
65 12F+2 0.00000 0.00000 -0.01259 0.00000 0.01237
66 12F-2 0.00000 0.00000 0.00000 -0.01259 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00907 -0.01250 0.00000 0.00000 0.00000
69 3 H 1S 0.04941 0.06298 0.10760 0.00000 0.11434
70 2S 0.08048 0.10268 0.17211 0.00000 0.18298
71 3S 0.02678 0.04199 0.10355 0.00000 0.12014
72 4PX 0.00000 0.00000 0.00000 0.00087 0.00000
73 4PY -0.00372 -0.00433 -0.00464 0.00000 -0.00479
74 4PZ -0.00156 -0.00129 -0.00243 0.00000 -0.00197
75 5PX 0.00000 0.00000 0.00000 0.00644 0.00000
76 5PY -0.00689 -0.00821 -0.00139 0.00000 -0.00128
77 5PZ -0.00304 -0.00152 -0.00277 0.00000 -0.00304
78 6D 0 -0.00059 -0.00099 0.00009 0.00000 0.00002
79 6D+1 0.00000 0.00000 0.00000 -0.00022 0.00000
80 6D-1 0.00104 0.00080 0.00107 0.00000 0.00062
81 6D+2 -0.00143 -0.00160 -0.00053 0.00000 -0.00053
82 6D-2 0.00000 0.00000 0.00000 -0.00138 0.00000
83 4 H 1S 0.04941 0.06298 -0.05380 -0.09318 -0.05717
84 2S 0.08048 0.10268 -0.08606 -0.14905 -0.09149
85 3S 0.02678 0.04199 -0.05177 -0.08968 -0.06007
86 4PX 0.00322 0.00375 -0.00238 -0.00326 -0.00245
87 4PY 0.00186 0.00217 -0.00051 -0.00238 -0.00055
88 4PZ -0.00156 -0.00129 0.00122 0.00210 0.00098
89 5PX 0.00597 0.00711 -0.00339 0.00057 -0.00303
90 5PY 0.00345 0.00411 0.00449 -0.00339 0.00396
91 5PZ -0.00304 -0.00152 0.00138 0.00240 0.00152
92 6D 0 -0.00059 -0.00099 -0.00004 -0.00008 -0.00001
93 6D+1 -0.00090 -0.00069 0.00056 0.00075 0.00036
94 6D-1 -0.00052 -0.00040 0.00011 0.00056 0.00000
95 6D+2 0.00071 0.00080 -0.00116 0.00037 -0.00114
96 6D-2 0.00124 0.00139 0.00037 -0.00074 0.00035
97 5 H 1S 0.04941 0.06298 -0.05380 0.09318 -0.05717
98 2S 0.08048 0.10268 -0.08606 0.14905 -0.09149
99 3S 0.02678 0.04199 -0.05177 0.08968 -0.06007
100 4PX -0.00322 -0.00375 0.00238 -0.00326 0.00245
101 4PY 0.00186 0.00217 -0.00051 0.00238 -0.00055
102 4PZ -0.00156 -0.00129 0.00122 -0.00210 0.00098
103 5PX -0.00597 -0.00711 0.00339 0.00057 0.00303
104 5PY 0.00345 0.00411 0.00449 0.00339 0.00396
105 5PZ -0.00304 -0.00152 0.00138 -0.00240 0.00152
106 6D 0 -0.00059 -0.00099 -0.00004 0.00008 -0.00001
107 6D+1 0.00090 0.00069 -0.00056 0.00075 -0.00036
108 6D-1 -0.00052 -0.00040 0.00011 -0.00056 0.00000
109 6D+2 0.00071 0.00080 -0.00116 -0.00037 -0.00114
110 6D-2 -0.00124 -0.00139 -0.00037 -0.00074 -0.00035
111 6 H 1S 0.04941 -0.06298 -0.10760 0.00000 0.11434
112 2S 0.08048 -0.10268 -0.17211 0.00000 0.18298
113 3S 0.02678 -0.04199 -0.10355 0.00000 0.12014
114 4PX 0.00000 0.00000 0.00000 0.00087 0.00000
115 4PY 0.00372 -0.00433 -0.00464 0.00000 0.00479
116 4PZ 0.00156 -0.00129 -0.00243 0.00000 0.00197
117 5PX 0.00000 0.00000 0.00000 0.00644 0.00000
118 5PY 0.00689 -0.00821 -0.00139 0.00000 0.00128
119 5PZ 0.00304 -0.00152 -0.00277 0.00000 0.00304
120 6D 0 -0.00059 0.00099 -0.00009 0.00000 0.00002
121 6D+1 0.00000 0.00000 0.00000 0.00022 0.00000
122 6D-1 0.00104 -0.00080 -0.00107 0.00000 0.00062
123 6D+2 -0.00143 0.00160 0.00053 0.00000 -0.00053
124 6D-2 0.00000 0.00000 0.00000 0.00138 0.00000
125 7 H 1S 0.04941 -0.06298 0.05380 -0.09318 -0.05717
126 2S 0.08048 -0.10268 0.08606 -0.14905 -0.09149
127 3S 0.02678 -0.04199 0.05177 -0.08968 -0.06007
128 4PX 0.00322 -0.00375 0.00238 -0.00326 -0.00245
129 4PY -0.00186 0.00217 -0.00051 0.00238 0.00055
130 4PZ 0.00156 -0.00129 0.00122 -0.00210 -0.00098
131 5PX 0.00597 -0.00711 0.00339 0.00057 -0.00303
132 5PY -0.00345 0.00411 0.00449 0.00339 -0.00396
133 5PZ 0.00304 -0.00152 0.00138 -0.00240 -0.00152
134 6D 0 -0.00059 0.00099 0.00004 -0.00008 -0.00001
135 6D+1 0.00090 -0.00069 0.00056 -0.00075 -0.00036
136 6D-1 -0.00052 0.00040 -0.00011 0.00056 0.00000
137 6D+2 0.00071 -0.00080 0.00116 0.00037 -0.00114
138 6D-2 -0.00124 0.00139 0.00037 0.00074 -0.00035
139 8 H 1S 0.04941 -0.06298 0.05380 0.09318 -0.05717
140 2S 0.08048 -0.10268 0.08606 0.14905 -0.09149
141 3S 0.02678 -0.04199 0.05177 0.08968 -0.06007
142 4PX -0.00322 0.00375 -0.00238 -0.00326 0.00245
143 4PY -0.00186 0.00217 -0.00051 -0.00238 0.00055
144 4PZ 0.00156 -0.00129 0.00122 0.00210 -0.00098
145 5PX -0.00597 0.00711 -0.00339 0.00057 0.00303
146 5PY -0.00345 0.00411 0.00449 -0.00339 -0.00396
147 5PZ 0.00304 -0.00152 0.00138 0.00240 -0.00152
148 6D 0 -0.00059 0.00099 0.00004 0.00008 -0.00001
149 6D+1 -0.00090 0.00069 -0.00056 -0.00075 0.00036
150 6D-1 -0.00052 0.00040 -0.00011 -0.00056 0.00000
151 6D+2 0.00071 -0.00080 0.00116 -0.00037 -0.00114
152 6D-2 0.00124 -0.00139 -0.00037 0.00074 0.00035
16 17 18 19 20
(EG)--O (A1G)--O (A2U)--V (EU)--V (EU)--V
Eigenvalues -- -0.47323 -0.40506 0.13106 0.13257 0.13257
1 1 Si 1S 0.00000 -0.00813 0.02181 0.00000 0.00000
2 2S 0.00000 0.03004 -0.11055 0.00000 0.00000
3 3S 0.00000 -0.07524 0.13797 0.00000 0.00000
4 4S 0.00000 -0.00721 -0.06380 0.00000 0.00000
5 5S 0.00000 -0.06988 2.88939 0.00000 0.00000
6 6PX -0.09975 0.00000 0.00000 -0.05382 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.05382
8 6PZ 0.00000 -0.13828 0.05714 0.00000 0.00000
9 7PX 0.23924 0.00000 0.00000 0.14111 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.14111
11 7PZ 0.00000 0.34251 -0.15698 0.00000 0.00000
12 8PX 0.02587 0.00000 0.00000 0.01678 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.01678
14 8PZ 0.00000 0.03663 -0.00926 0.00000 0.00000
15 9PX 0.09948 0.00000 0.00000 1.01042 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 1.01042
17 9PZ 0.00000 0.15472 -2.07594 0.00000 0.00000
18 10D 0 0.00000 -0.05278 0.28702 0.00000 0.00000
19 10D+1 0.03389 0.00000 0.00000 -0.03534 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.03534
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.06070
22 10D-2 -0.04497 0.00000 0.00000 -0.06070 0.00000
23 11D 0 0.00000 -0.05480 -0.07214 0.00000 0.00000
24 11D+1 0.03624 0.00000 0.00000 -0.07055 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.07055
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.04987
27 11D-2 -0.04434 0.00000 0.00000 0.04987 0.00000
28 12F 0 0.00000 0.00193 -0.04707 0.00000 0.00000
29 12F+1 -0.00690 0.00000 0.00000 0.00517 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00517
31 12F+2 0.00000 0.00000 0.00000 0.00000 -0.00386
32 12F-2 -0.01237 0.00000 0.00000 -0.00386 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 -0.00999 -0.01184 0.00000 0.00000
35 2 Si 1S 0.00000 -0.00813 -0.02181 0.00000 0.00000
36 2S 0.00000 0.03004 0.11055 0.00000 0.00000
37 3S 0.00000 -0.07524 -0.13797 0.00000 0.00000
38 4S 0.00000 -0.00721 0.06380 0.00000 0.00000
39 5S 0.00000 -0.06988 -2.88939 0.00000 0.00000
40 6PX 0.09975 0.00000 0.00000 -0.05382 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.05382
42 6PZ 0.00000 0.13828 0.05714 0.00000 0.00000
43 7PX -0.23924 0.00000 0.00000 0.14111 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.14111
45 7PZ 0.00000 -0.34251 -0.15698 0.00000 0.00000
46 8PX -0.02587 0.00000 0.00000 0.01678 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.01678
48 8PZ 0.00000 -0.03663 -0.00926 0.00000 0.00000
49 9PX -0.09948 0.00000 0.00000 1.01042 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 1.01042
51 9PZ 0.00000 -0.15472 -2.07594 0.00000 0.00000
52 10D 0 0.00000 -0.05278 -0.28702 0.00000 0.00000
53 10D+1 0.03389 0.00000 0.00000 0.03534 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.03534
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.06070
56 10D-2 -0.04497 0.00000 0.00000 0.06070 0.00000
57 11D 0 0.00000 -0.05480 0.07214 0.00000 0.00000
58 11D+1 0.03624 0.00000 0.00000 0.07055 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.07055
60 11D+2 0.00000 0.00000 0.00000 0.00000 -0.04987
61 11D-2 -0.04434 0.00000 0.00000 -0.04987 0.00000
62 12F 0 0.00000 -0.00193 -0.04707 0.00000 0.00000
63 12F+1 0.00690 0.00000 0.00000 0.00517 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00517
65 12F+2 0.00000 0.00000 0.00000 0.00000 -0.00386
66 12F-2 0.01237 0.00000 0.00000 -0.00386 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00999 -0.01184 0.00000 0.00000
69 3 H 1S 0.00000 0.04551 -0.00238 0.00000 -0.05957
70 2S 0.00000 0.07685 0.01559 0.00000 -0.15794
71 3S 0.00000 0.06993 -0.25501 0.00000 -0.98560
72 4PX 0.00087 0.00000 0.00000 0.00317 0.00000
73 4PY 0.00000 -0.00204 -0.00228 0.00000 -0.00505
74 4PZ 0.00000 0.00099 -0.00649 0.00000 -0.00442
75 5PX 0.00571 0.00000 0.00000 0.01480 0.00000
76 5PY 0.00000 -0.00308 0.02881 0.00000 0.03875
77 5PZ 0.00000 0.00476 0.00163 0.00000 0.00166
78 6D 0 0.00000 -0.00092 0.00140 0.00000 -0.00048
79 6D+1 -0.00021 0.00000 0.00000 -0.00154 0.00000
80 6D-1 0.00000 -0.00043 0.00061 0.00000 0.00080
81 6D+2 0.00000 -0.00063 0.00337 0.00000 -0.00046
82 6D-2 -0.00134 0.00000 0.00000 -0.00109 0.00000
83 4 H 1S -0.09902 0.04551 -0.00238 0.05159 0.02979
84 2S -0.15846 0.07685 0.01559 0.13678 0.07897
85 3S -0.10405 0.06993 -0.25501 0.85355 0.49280
86 4PX -0.00338 0.00176 0.00197 -0.00300 -0.00356
87 4PY -0.00245 0.00102 0.00114 -0.00356 0.00112
88 4PZ 0.00170 0.00099 -0.00649 0.00382 0.00221
89 5PX 0.00047 0.00267 -0.02495 0.03276 0.01037
90 5PY -0.00303 0.00154 -0.01440 0.01037 0.02079
91 5PZ 0.00263 0.00476 0.00163 -0.00144 -0.00083
92 6D 0 -0.00002 -0.00092 0.00140 0.00042 0.00024
93 6D+1 0.00041 0.00037 -0.00053 0.00022 0.00101
94 6D-1 0.00036 0.00022 -0.00030 0.00101 -0.00095
95 6D+2 0.00035 0.00032 -0.00169 0.00027 -0.00093
96 6D-2 -0.00073 0.00055 -0.00292 -0.00062 0.00027
97 5 H 1S 0.09902 0.04551 -0.00238 -0.05159 0.02979
98 2S 0.15846 0.07685 0.01559 -0.13678 0.07897
99 3S 0.10405 0.06993 -0.25501 -0.85355 0.49280
100 4PX -0.00338 -0.00176 -0.00197 -0.00300 0.00356
101 4PY 0.00245 0.00102 0.00114 0.00356 0.00112
102 4PZ -0.00170 0.00099 -0.00649 -0.00382 0.00221
103 5PX 0.00047 -0.00267 0.02495 0.03276 -0.01037
104 5PY 0.00303 0.00154 -0.01440 -0.01037 0.02079
105 5PZ -0.00263 0.00476 0.00163 0.00144 -0.00083
106 6D 0 0.00002 -0.00092 0.00140 -0.00042 0.00024
107 6D+1 0.00041 -0.00037 0.00053 0.00022 -0.00101
108 6D-1 -0.00036 0.00022 -0.00030 -0.00101 -0.00095
109 6D+2 -0.00035 0.00032 -0.00169 -0.00027 -0.00093
110 6D-2 -0.00073 -0.00055 0.00292 -0.00062 -0.00027
111 6 H 1S 0.00000 0.04551 0.00238 0.00000 0.05957
112 2S 0.00000 0.07685 -0.01559 0.00000 0.15794
113 3S 0.00000 0.06993 0.25501 0.00000 0.98560
114 4PX -0.00087 0.00000 0.00000 0.00317 0.00000
115 4PY 0.00000 0.00204 -0.00228 0.00000 -0.00505
116 4PZ 0.00000 -0.00099 -0.00649 0.00000 -0.00442
117 5PX -0.00571 0.00000 0.00000 0.01480 0.00000
118 5PY 0.00000 0.00308 0.02881 0.00000 0.03875
119 5PZ 0.00000 -0.00476 0.00163 0.00000 0.00166
120 6D 0 0.00000 -0.00092 -0.00140 0.00000 0.00048
121 6D+1 -0.00021 0.00000 0.00000 0.00154 0.00000
122 6D-1 0.00000 -0.00043 -0.00061 0.00000 -0.00080
123 6D+2 0.00000 -0.00063 -0.00337 0.00000 0.00046
124 6D-2 -0.00134 0.00000 0.00000 0.00109 0.00000
125 7 H 1S 0.09902 0.04551 0.00238 0.05159 -0.02979
126 2S 0.15846 0.07685 -0.01559 0.13678 -0.07897
127 3S 0.10405 0.06993 0.25501 0.85355 -0.49280
128 4PX 0.00338 0.00176 -0.00197 -0.00300 0.00356
129 4PY -0.00245 -0.00102 0.00114 0.00356 0.00112
130 4PZ 0.00170 -0.00099 -0.00649 -0.00382 0.00221
131 5PX -0.00047 0.00267 0.02495 0.03276 -0.01037
132 5PY -0.00303 -0.00154 -0.01440 -0.01037 0.02079
133 5PZ 0.00263 -0.00476 0.00163 0.00144 -0.00083
134 6D 0 0.00002 -0.00092 -0.00140 0.00042 -0.00024
135 6D+1 0.00041 -0.00037 -0.00053 -0.00022 0.00101
136 6D-1 -0.00036 0.00022 0.00030 0.00101 0.00095
137 6D+2 -0.00035 0.00032 0.00169 0.00027 0.00093
138 6D-2 -0.00073 -0.00055 -0.00292 0.00062 0.00027
139 8 H 1S -0.09902 0.04551 0.00238 -0.05159 -0.02979
140 2S -0.15846 0.07685 -0.01559 -0.13678 -0.07897
141 3S -0.10405 0.06993 0.25501 -0.85355 -0.49280
142 4PX 0.00338 -0.00176 0.00197 -0.00300 -0.00356
143 4PY 0.00245 -0.00102 0.00114 -0.00356 0.00112
144 4PZ -0.00170 -0.00099 -0.00649 0.00382 0.00221
145 5PX -0.00047 -0.00267 -0.02495 0.03276 0.01037
146 5PY 0.00303 -0.00154 -0.01440 0.01037 0.02079
147 5PZ -0.00263 -0.00476 0.00163 -0.00144 -0.00083
148 6D 0 -0.00002 -0.00092 -0.00140 -0.00042 -0.00024
149 6D+1 0.00041 0.00037 0.00053 -0.00022 -0.00101
150 6D-1 0.00036 0.00022 0.00030 -0.00101 0.00095
151 6D+2 0.00035 0.00032 0.00169 -0.00027 0.00093
152 6D-2 -0.00073 0.00055 0.00292 0.00062 -0.00027
21 22 23 24 25
(A1G)--V (EG)--V (EG)--V (A2U)--V (A1G)--V
Eigenvalues -- 0.14784 0.16888 0.16888 0.19915 0.26110
1 1 Si 1S 0.02433 0.00000 0.00000 0.02144 -0.01161
2 2S -0.06131 0.00000 0.00000 -0.08342 0.00899
3 3S 0.31246 0.00000 0.00000 0.20750 -0.20078
4 4S 0.01329 0.00000 0.00000 -0.01423 -0.04764
5 5S 1.83033 0.00000 0.00000 2.27680 0.03567
6 6PX 0.00000 -0.05638 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -0.05638 0.00000 0.00000
8 6PZ -0.03106 0.00000 0.00000 -0.04650 0.03945
9 7PX 0.00000 0.12234 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.12234 0.00000 0.00000
11 7PZ -0.00063 0.00000 0.00000 0.17543 -0.43532
12 8PX 0.00000 0.02363 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.02363 0.00000 0.00000
14 8PZ 0.01791 0.00000 0.00000 0.01392 0.00574
15 9PX 0.00000 2.01407 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 2.01407 0.00000 0.00000
17 9PZ 0.85380 0.00000 0.00000 0.92755 0.60754
18 10D 0 0.01508 0.00000 0.00000 -0.03185 0.09051
19 10D+1 0.00000 0.08856 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.08856 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.03501 0.00000 0.00000
22 10D-2 0.00000 -0.03501 0.00000 0.00000 0.00000
23 11D 0 0.05312 0.00000 0.00000 0.02639 0.08252
24 11D+1 0.00000 0.01451 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.01451 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.05001 0.00000 0.00000
27 11D-2 0.00000 0.05001 0.00000 0.00000 0.00000
28 12F 0 0.00204 0.00000 0.00000 -0.00615 0.00055
29 12F+1 0.00000 -0.00737 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 -0.00737 0.00000 0.00000
31 12F+2 0.00000 0.00000 -0.02271 0.00000 0.00000
32 12F-2 0.00000 -0.02271 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00429 0.00000 0.00000 -0.01494 -0.03976
35 2 Si 1S 0.02433 0.00000 0.00000 -0.02144 -0.01161
36 2S -0.06131 0.00000 0.00000 0.08342 0.00899
37 3S 0.31246 0.00000 0.00000 -0.20750 -0.20078
38 4S 0.01329 0.00000 0.00000 0.01423 -0.04764
39 5S 1.83033 0.00000 0.00000 -2.27680 0.03567
40 6PX 0.00000 0.05638 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.05638 0.00000 0.00000
42 6PZ 0.03106 0.00000 0.00000 -0.04650 -0.03945
43 7PX 0.00000 -0.12234 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 -0.12234 0.00000 0.00000
45 7PZ 0.00063 0.00000 0.00000 0.17543 0.43532
46 8PX 0.00000 -0.02363 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 -0.02363 0.00000 0.00000
48 8PZ -0.01791 0.00000 0.00000 0.01392 -0.00574
49 9PX 0.00000 -2.01407 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 -2.01407 0.00000 0.00000
51 9PZ -0.85380 0.00000 0.00000 0.92755 -0.60754
52 10D 0 0.01508 0.00000 0.00000 0.03185 0.09051
53 10D+1 0.00000 0.08856 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.08856 0.00000 0.00000
55 10D+2 0.00000 0.00000 -0.03501 0.00000 0.00000
56 10D-2 0.00000 -0.03501 0.00000 0.00000 0.00000
57 11D 0 0.05312 0.00000 0.00000 -0.02639 0.08252
58 11D+1 0.00000 0.01451 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.01451 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.05001 0.00000 0.00000
61 11D-2 0.00000 0.05001 0.00000 0.00000 0.00000
62 12F 0 -0.00204 0.00000 0.00000 -0.00615 -0.00055
63 12F+1 0.00000 0.00737 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00737 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.02271 0.00000 0.00000
66 12F-2 0.00000 0.02271 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 -0.00429 0.00000 0.00000 -0.01494 0.03976
69 3 H 1S -0.02603 0.00000 -0.02544 -0.03276 -0.01205
70 2S 0.05071 0.00000 -0.05434 -0.01543 -0.26946
71 3S -1.01327 0.00000 -1.57853 -1.25119 0.36459
72 4PX 0.00000 0.00857 0.00000 0.00000 0.00000
73 4PY -0.01089 0.00000 -0.00960 -0.01115 0.00550
74 4PZ -0.00037 0.00000 -0.00705 -0.00134 0.00569
75 5PX 0.00000 0.00584 0.00000 0.00000 0.00000
76 5PY 0.02760 0.00000 0.05573 0.04474 -0.00263
77 5PZ 0.01650 0.00000 0.04560 0.02834 0.00927
78 6D 0 -0.00009 0.00000 0.00044 0.00074 -0.00235
79 6D+1 0.00000 -0.00095 0.00000 0.00000 0.00000
80 6D-1 -0.00068 0.00000 0.00105 -0.00222 -0.00085
81 6D+2 -0.00042 0.00000 0.00081 0.00152 -0.00226
82 6D-2 0.00000 -0.00171 0.00000 0.00000 0.00000
83 4 H 1S -0.02603 0.02203 0.01272 -0.03276 -0.01205
84 2S 0.05071 0.04706 0.02717 -0.01543 -0.26946
85 3S -1.01327 1.36705 0.78927 -1.25119 0.36459
86 4PX 0.00943 -0.00506 -0.00787 0.00965 -0.00476
87 4PY 0.00544 -0.00787 0.00403 0.00557 -0.00275
88 4PZ -0.00037 0.00611 0.00353 -0.00134 0.00569
89 5PX -0.02390 0.04326 0.02161 -0.03875 0.00227
90 5PY -0.01380 0.02161 0.01831 -0.02237 0.00131
91 5PZ 0.01650 -0.03949 -0.02280 0.02834 0.00927
92 6D 0 -0.00009 -0.00038 -0.00022 0.00074 -0.00235
93 6D+1 0.00059 0.00055 0.00086 0.00193 0.00074
94 6D-1 0.00034 0.00086 -0.00045 0.00111 0.00043
95 6D+2 0.00021 0.00109 -0.00108 -0.00076 0.00113
96 6D-2 0.00036 0.00018 0.00109 -0.00132 0.00195
97 5 H 1S -0.02603 -0.02203 0.01272 -0.03276 -0.01205
98 2S 0.05071 -0.04706 0.02717 -0.01543 -0.26946
99 3S -1.01327 -1.36705 0.78927 -1.25119 0.36459
100 4PX -0.00943 -0.00506 0.00787 -0.00965 0.00476
101 4PY 0.00544 0.00787 0.00403 0.00557 -0.00275
102 4PZ -0.00037 -0.00611 0.00353 -0.00134 0.00569
103 5PX 0.02390 0.04326 -0.02161 0.03875 -0.00227
104 5PY -0.01380 -0.02161 0.01831 -0.02237 0.00131
105 5PZ 0.01650 0.03949 -0.02280 0.02834 0.00927
106 6D 0 -0.00009 0.00038 -0.00022 0.00074 -0.00235
107 6D+1 -0.00059 0.00055 -0.00086 -0.00193 -0.00074
108 6D-1 0.00034 -0.00086 -0.00045 0.00111 0.00043
109 6D+2 0.00021 -0.00109 -0.00108 -0.00076 0.00113
110 6D-2 -0.00036 0.00018 -0.00109 0.00132 -0.00195
111 6 H 1S -0.02603 0.00000 -0.02544 0.03276 -0.01205
112 2S 0.05071 0.00000 -0.05434 0.01543 -0.26946
113 3S -1.01327 0.00000 -1.57853 1.25119 0.36459
114 4PX 0.00000 -0.00857 0.00000 0.00000 0.00000
115 4PY 0.01089 0.00000 0.00960 -0.01115 -0.00550
116 4PZ 0.00037 0.00000 0.00705 -0.00134 -0.00569
117 5PX 0.00000 -0.00584 0.00000 0.00000 0.00000
118 5PY -0.02760 0.00000 -0.05573 0.04474 0.00263
119 5PZ -0.01650 0.00000 -0.04560 0.02834 -0.00927
120 6D 0 -0.00009 0.00000 0.00044 -0.00074 -0.00235
121 6D+1 0.00000 -0.00095 0.00000 0.00000 0.00000
122 6D-1 -0.00068 0.00000 0.00105 0.00222 -0.00085
123 6D+2 -0.00042 0.00000 0.00081 -0.00152 -0.00226
124 6D-2 0.00000 -0.00171 0.00000 0.00000 0.00000
125 7 H 1S -0.02603 -0.02203 0.01272 0.03276 -0.01205
126 2S 0.05071 -0.04706 0.02717 0.01543 -0.26946
127 3S -1.01327 -1.36705 0.78927 1.25119 0.36459
128 4PX 0.00943 0.00506 -0.00787 -0.00965 -0.00476
129 4PY -0.00544 -0.00787 -0.00403 0.00557 0.00275
130 4PZ 0.00037 0.00611 -0.00353 -0.00134 -0.00569
131 5PX -0.02390 -0.04326 0.02161 0.03875 0.00227
132 5PY 0.01380 0.02161 -0.01831 -0.02237 -0.00131
133 5PZ -0.01650 -0.03949 0.02280 0.02834 -0.00927
134 6D 0 -0.00009 0.00038 -0.00022 -0.00074 -0.00235
135 6D+1 -0.00059 0.00055 -0.00086 0.00193 -0.00074
136 6D-1 0.00034 -0.00086 -0.00045 -0.00111 0.00043
137 6D+2 0.00021 -0.00109 -0.00108 0.00076 0.00113
138 6D-2 -0.00036 0.00018 -0.00109 -0.00132 -0.00195
139 8 H 1S -0.02603 0.02203 0.01272 0.03276 -0.01205
140 2S 0.05071 0.04706 0.02717 0.01543 -0.26946
141 3S -1.01327 1.36705 0.78927 1.25119 0.36459
142 4PX -0.00943 0.00506 0.00787 0.00965 0.00476
143 4PY -0.00544 0.00787 -0.00403 0.00557 0.00275
144 4PZ 0.00037 -0.00611 -0.00353 -0.00134 -0.00569
145 5PX 0.02390 -0.04326 -0.02161 -0.03875 -0.00227
146 5PY 0.01380 -0.02161 -0.01831 -0.02237 -0.00131
147 5PZ -0.01650 0.03949 0.02280 0.02834 -0.00927
148 6D 0 -0.00009 -0.00038 -0.00022 -0.00074 -0.00235
149 6D+1 0.00059 0.00055 0.00086 -0.00193 0.00074
150 6D-1 0.00034 0.00086 -0.00045 -0.00111 0.00043
151 6D+2 0.00021 0.00109 -0.00108 0.00076 0.00113
152 6D-2 0.00036 0.00018 0.00109 0.00132 0.00195
26 27 28 29 30
(EU)--V (EU)--V (EG)--V (EG)--V (EU)--V
Eigenvalues -- 0.29121 0.29121 0.31807 0.31807 0.32626
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 6PX -0.06584 0.00000 -0.04468 0.00000 -0.00847
7 6PY 0.00000 0.06584 0.00000 0.04468 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.50939 0.00000 0.55723 0.00000 0.20781
10 7PY 0.00000 -0.50939 0.00000 -0.55723 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00333 0.00000 -0.01076 0.00000 -0.00816
13 8PY 0.00000 -0.00333 0.00000 0.01076 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX -0.10924 0.00000 0.25315 0.00000 0.99121
16 9PY 0.00000 0.10924 0.00000 -0.25315 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 -0.11492 0.00000 0.16616 0.00000 0.63853
20 10D-1 0.00000 0.11492 0.00000 -0.16616 0.00000
21 10D+2 0.00000 0.16612 0.00000 0.41757 0.00000
22 10D-2 -0.16612 0.00000 -0.41757 0.00000 0.01217
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.01226 0.00000 0.02323 0.00000 0.07001
25 11D-1 0.00000 -0.01226 0.00000 -0.02323 0.00000
26 11D+2 0.00000 0.03815 0.00000 0.06395 0.00000
27 11D-2 -0.03815 0.00000 -0.06395 0.00000 0.00296
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00444 0.00000 -0.02602 0.00000 0.00560
30 12F-1 0.00000 -0.00444 0.00000 0.02602 0.00000
31 12F+2 0.00000 -0.01715 0.00000 0.03495 0.00000
32 12F-2 0.01715 0.00000 -0.03495 0.00000 -0.03101
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PX -0.06584 0.00000 0.04468 0.00000 -0.00847
41 6PY 0.00000 0.06584 0.00000 -0.04468 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.50939 0.00000 -0.55723 0.00000 0.20781
44 7PY 0.00000 -0.50939 0.00000 0.55723 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00333 0.00000 0.01076 0.00000 -0.00816
47 8PY 0.00000 -0.00333 0.00000 -0.01076 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX -0.10924 0.00000 -0.25315 0.00000 0.99121
50 9PY 0.00000 0.10924 0.00000 0.25315 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.11492 0.00000 0.16616 0.00000 -0.63853
54 10D-1 0.00000 -0.11492 0.00000 -0.16616 0.00000
55 10D+2 0.00000 -0.16612 0.00000 0.41757 0.00000
56 10D-2 0.16612 0.00000 -0.41757 0.00000 -0.01217
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 -0.01226 0.00000 0.02323 0.00000 -0.07001
59 11D-1 0.00000 0.01226 0.00000 -0.02323 0.00000
60 11D+2 0.00000 -0.03815 0.00000 0.06395 0.00000
61 11D-2 0.03815 0.00000 -0.06395 0.00000 -0.00296
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00444 0.00000 0.02602 0.00000 0.00560
64 12F-1 0.00000 -0.00444 0.00000 -0.02602 0.00000
65 12F+2 0.00000 -0.01715 0.00000 -0.03495 0.00000
66 12F-2 0.01715 0.00000 0.03495 0.00000 -0.03101
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
69 3 H 1S 0.00000 -0.01288 0.00000 -0.02499 0.00000
70 2S 0.00000 -0.37562 0.00000 -0.20279 0.00000
71 3S 0.00000 0.92956 0.00000 1.36820 0.00000
72 4PX -0.00329 0.00000 -0.00402 0.00000 0.00417
73 4PY 0.00000 0.01124 0.00000 0.01607 0.00000
74 4PZ 0.00000 0.00753 0.00000 0.00309 0.00000
75 5PX 0.00399 0.00000 0.01344 0.00000 0.02919
76 5PY 0.00000 -0.03137 0.00000 -0.12185 0.00000
77 5PZ 0.00000 -0.02850 0.00000 -0.01346 0.00000
78 6D 0 0.00000 -0.00069 0.00000 -0.00436 0.00000
79 6D+1 0.00027 0.00000 -0.00136 0.00000 -0.00041
80 6D-1 0.00000 0.00596 0.00000 0.00818 0.00000
81 6D+2 0.00000 -0.00525 0.00000 -0.00952 0.00000
82 6D-2 0.00074 0.00000 -0.00183 0.00000 0.00073
83 4 H 1S -0.01115 0.00644 -0.02164 0.01249 -0.01418
84 2S -0.32530 0.18781 -0.17562 0.10140 0.02036
85 3S 0.80503 -0.46478 1.18489 -0.68410 1.11052
86 4PX -0.00925 0.00344 -0.01305 0.00522 -0.00852
87 4PY -0.00344 0.00528 -0.00522 0.00703 -0.00732
88 4PZ 0.00652 -0.00376 0.00268 -0.00155 0.00201
89 5PX 0.02453 -0.01186 0.09475 -0.04694 0.08356
90 5PY 0.01186 -0.01084 0.04694 -0.04055 0.03139
91 5PZ -0.02468 0.01425 -0.01165 0.00673 -0.04302
92 6D 0 -0.00059 0.00034 -0.00377 0.00218 -0.00349
93 6D+1 -0.00440 0.00269 -0.00647 0.00295 -0.00003
94 6D-1 -0.00269 0.00129 -0.00295 0.00306 0.00022
95 6D+2 0.00195 -0.00186 0.00492 -0.00101 0.00279
96 6D-2 0.00412 -0.00195 0.00668 -0.00492 0.00557
97 5 H 1S 0.01115 0.00644 0.02164 0.01249 0.01418
98 2S 0.32530 0.18781 0.17562 0.10140 -0.02036
99 3S -0.80503 -0.46478 -1.18489 -0.68410 -1.11052
100 4PX -0.00925 -0.00344 -0.01305 -0.00522 -0.00852
101 4PY 0.00344 0.00528 0.00522 0.00703 0.00732
102 4PZ -0.00652 -0.00376 -0.00268 -0.00155 -0.00201
103 5PX 0.02453 0.01186 0.09475 0.04694 0.08356
104 5PY -0.01186 -0.01084 -0.04694 -0.04055 -0.03139
105 5PZ 0.02468 0.01425 0.01165 0.00673 0.04302
106 6D 0 0.00059 0.00034 0.00377 0.00218 0.00349
107 6D+1 -0.00440 -0.00269 -0.00647 -0.00295 -0.00003
108 6D-1 0.00269 0.00129 0.00295 0.00306 -0.00022
109 6D+2 -0.00195 -0.00186 -0.00492 -0.00101 -0.00279
110 6D-2 0.00412 0.00195 0.00668 0.00492 0.00557
111 6 H 1S 0.00000 0.01288 0.00000 -0.02499 0.00000
112 2S 0.00000 0.37562 0.00000 -0.20279 0.00000
113 3S 0.00000 -0.92956 0.00000 1.36820 0.00000
114 4PX -0.00329 0.00000 0.00402 0.00000 0.00417
115 4PY 0.00000 0.01124 0.00000 -0.01607 0.00000
116 4PZ 0.00000 0.00753 0.00000 -0.00309 0.00000
117 5PX 0.00399 0.00000 -0.01344 0.00000 0.02919
118 5PY 0.00000 -0.03137 0.00000 0.12185 0.00000
119 5PZ 0.00000 -0.02850 0.00000 0.01346 0.00000
120 6D 0 0.00000 0.00069 0.00000 -0.00436 0.00000
121 6D+1 -0.00027 0.00000 -0.00136 0.00000 0.00041
122 6D-1 0.00000 -0.00596 0.00000 0.00818 0.00000
123 6D+2 0.00000 0.00525 0.00000 -0.00952 0.00000
124 6D-2 -0.00074 0.00000 -0.00183 0.00000 -0.00073
125 7 H 1S -0.01115 -0.00644 0.02164 0.01249 -0.01418
126 2S -0.32530 -0.18781 0.17562 0.10140 0.02036
127 3S 0.80503 0.46478 -1.18489 -0.68410 1.11052
128 4PX -0.00925 -0.00344 0.01305 0.00522 -0.00852
129 4PY 0.00344 0.00528 -0.00522 -0.00703 0.00732
130 4PZ -0.00652 -0.00376 0.00268 0.00155 -0.00201
131 5PX 0.02453 0.01186 -0.09475 -0.04694 0.08356
132 5PY -0.01186 -0.01084 0.04694 0.04055 -0.03139
133 5PZ 0.02468 0.01425 -0.01165 -0.00673 0.04302
134 6D 0 -0.00059 -0.00034 0.00377 0.00218 -0.00349
135 6D+1 0.00440 0.00269 -0.00647 -0.00295 0.00003
136 6D-1 -0.00269 -0.00129 0.00295 0.00306 0.00022
137 6D+2 0.00195 0.00186 -0.00492 -0.00101 0.00279
138 6D-2 -0.00412 -0.00195 0.00668 0.00492 -0.00557
139 8 H 1S 0.01115 -0.00644 -0.02164 0.01249 0.01418
140 2S 0.32530 -0.18781 -0.17562 0.10140 -0.02036
141 3S -0.80503 0.46478 1.18489 -0.68410 -1.11052
142 4PX -0.00925 0.00344 0.01305 -0.00522 -0.00852
143 4PY -0.00344 0.00528 0.00522 -0.00703 -0.00732
144 4PZ 0.00652 -0.00376 -0.00268 0.00155 0.00201
145 5PX 0.02453 -0.01186 -0.09475 0.04694 0.08356
146 5PY 0.01186 -0.01084 -0.04694 0.04055 0.03139
147 5PZ -0.02468 0.01425 0.01165 -0.00673 -0.04302
148 6D 0 0.00059 -0.00034 -0.00377 0.00218 0.00349
149 6D+1 0.00440 -0.00269 -0.00647 0.00295 0.00003
150 6D-1 0.00269 -0.00129 -0.00295 0.00306 -0.00022
151 6D+2 -0.00195 0.00186 0.00492 -0.00101 -0.00279
152 6D-2 -0.00412 0.00195 0.00668 -0.00492 -0.00557
31 32 33 34 35
(EU)--V (A2U)--V (A1G)--V (EU)--V (EU)--V
Eigenvalues -- 0.32626 0.35725 0.41912 0.45214 0.45214
1 1 Si 1S 0.00000 0.02001 -0.01827 0.00000 0.00000
2 2S 0.00000 -0.04357 -0.06560 0.00000 0.00000
3 3S 0.00000 0.30448 -0.51924 0.00000 0.00000
4 4S 0.00000 0.16644 -0.25868 0.00000 0.00000
5 5S 0.00000 -2.66786 4.18840 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.09385 0.00000
7 6PY 0.00847 0.00000 0.00000 0.00000 -0.09385
8 6PZ 0.00000 0.12957 -0.03109 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.11367 0.00000
10 7PY -0.20781 0.00000 0.00000 0.00000 0.11367
11 7PZ 0.00000 -0.30968 0.40929 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.04673 0.00000
13 8PY 0.00816 0.00000 0.00000 0.00000 0.04673
14 8PZ 0.00000 -0.06911 -0.01321 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 2.14381 0.00000
16 9PY -0.99121 0.00000 0.00000 0.00000 -2.14381
17 9PZ 0.00000 3.02888 0.78833 0.00000 0.00000
18 10D 0 0.00000 -1.07810 -0.54940 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.50641 0.00000
20 10D-1 -0.63853 0.00000 0.00000 0.00000 -0.50641
21 10D+2 -0.01217 0.00000 0.00000 0.00000 1.11038
22 10D-2 0.00000 0.00000 0.00000 -1.11038 0.00000
23 11D 0 0.00000 0.01284 -0.05670 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.05798 0.00000
25 11D-1 -0.07001 0.00000 0.00000 0.00000 -0.05798
26 11D+2 -0.00296 0.00000 0.00000 0.00000 0.10093
27 11D-2 0.00000 0.00000 0.00000 -0.10093 0.00000
28 12F 0 0.00000 0.10412 -0.07175 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.05342 0.00000
30 12F-1 -0.00560 0.00000 0.00000 0.00000 0.05342
31 12F+2 0.03101 0.00000 0.00000 0.00000 0.13702
32 12F-2 0.00000 0.00000 0.00000 -0.13702 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 -0.01877 -0.16418 0.00000 0.00000
35 2 Si 1S 0.00000 -0.02001 -0.01827 0.00000 0.00000
36 2S 0.00000 0.04357 -0.06560 0.00000 0.00000
37 3S 0.00000 -0.30448 -0.51924 0.00000 0.00000
38 4S 0.00000 -0.16644 -0.25868 0.00000 0.00000
39 5S 0.00000 2.66786 4.18840 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.09385 0.00000
41 6PY 0.00847 0.00000 0.00000 0.00000 -0.09385
42 6PZ 0.00000 0.12957 0.03109 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 -0.11367 0.00000
44 7PY -0.20781 0.00000 0.00000 0.00000 0.11367
45 7PZ 0.00000 -0.30968 -0.40929 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 -0.04673 0.00000
47 8PY 0.00816 0.00000 0.00000 0.00000 0.04673
48 8PZ 0.00000 -0.06911 0.01321 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 2.14381 0.00000
50 9PY -0.99121 0.00000 0.00000 0.00000 -2.14381
51 9PZ 0.00000 3.02888 -0.78833 0.00000 0.00000
52 10D 0 0.00000 1.07810 -0.54940 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 -0.50641 0.00000
54 10D-1 0.63853 0.00000 0.00000 0.00000 0.50641
55 10D+2 0.01217 0.00000 0.00000 0.00000 -1.11038
56 10D-2 0.00000 0.00000 0.00000 1.11038 0.00000
57 11D 0 0.00000 -0.01284 -0.05670 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 -0.05798 0.00000
59 11D-1 0.07001 0.00000 0.00000 0.00000 0.05798
60 11D+2 0.00296 0.00000 0.00000 0.00000 -0.10093
61 11D-2 0.00000 0.00000 0.00000 0.10093 0.00000
62 12F 0 0.00000 0.10412 0.07175 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 -0.05342 0.00000
64 12F-1 -0.00560 0.00000 0.00000 0.00000 0.05342
65 12F+2 0.03101 0.00000 0.00000 0.00000 0.13702
66 12F-2 0.00000 0.00000 0.00000 -0.13702 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 -0.01877 0.16418 0.00000 0.00000
69 3 H 1S -0.01638 -0.02265 -0.01628 0.00000 -0.06373
70 2S 0.02351 -0.20854 -0.48052 0.00000 0.32523
71 3S 1.28231 -0.26954 -1.31545 0.00000 2.26336
72 4PX 0.00000 0.00000 0.00000 -0.00341 0.00000
73 4PY 0.01275 0.00024 -0.00511 0.00000 0.01914
74 4PZ 0.00232 0.00161 -0.00284 0.00000 0.00687
75 5PX 0.00000 0.00000 0.00000 0.01197 0.00000
76 5PY -0.10168 -0.00317 0.15733 0.00000 -0.30084
77 5PZ -0.04968 -0.01682 0.07829 0.00000 -0.07545
78 6D 0 -0.00403 -0.00160 0.00178 0.00000 -0.00433
79 6D+1 0.00000 0.00000 0.00000 -0.00418 0.00000
80 6D-1 -0.00010 -0.00325 -0.01104 0.00000 0.00681
81 6D+2 -0.00718 -0.00270 0.00856 0.00000 -0.01172
82 6D-2 0.00000 0.00000 0.00000 -0.00873 0.00000
83 4 H 1S 0.00819 -0.02265 -0.01628 -0.05519 0.03186
84 2S -0.01176 -0.20854 -0.48052 0.28166 -0.16261
85 3S -0.64116 -0.26954 -1.31545 1.96013 -1.13168
86 4PX 0.00732 -0.00021 0.00442 -0.01521 0.00681
87 4PY 0.00006 -0.00012 0.00255 -0.00681 0.00734
88 4PZ -0.00116 0.00161 -0.00284 0.00595 -0.00344
89 5PX -0.03139 0.00274 -0.13625 0.22862 -0.12508
90 5PY -0.04731 0.00158 -0.07867 0.12508 -0.08419
91 5PZ 0.02484 -0.01682 0.07829 -0.06534 0.03772
92 6D 0 0.00201 -0.00160 0.00178 -0.00375 0.00217
93 6D+1 -0.00022 0.00281 0.00956 -0.00616 0.00114
94 6D-1 0.00029 0.00162 0.00552 -0.00114 0.00484
95 6D+2 -0.00234 0.00135 -0.00428 0.00885 0.00362
96 6D-2 -0.00279 0.00234 -0.00741 0.00660 -0.00885
97 5 H 1S 0.00819 -0.02265 -0.01628 0.05519 0.03186
98 2S -0.01176 -0.20854 -0.48052 -0.28166 -0.16261
99 3S -0.64116 -0.26954 -1.31545 -1.96013 -1.13168
100 4PX -0.00732 0.00021 -0.00442 -0.01521 -0.00681
101 4PY 0.00006 -0.00012 0.00255 0.00681 0.00734
102 4PZ -0.00116 0.00161 -0.00284 -0.00595 -0.00344
103 5PX 0.03139 -0.00274 0.13625 0.22862 0.12508
104 5PY -0.04731 0.00158 -0.07867 -0.12508 -0.08419
105 5PZ 0.02484 -0.01682 0.07829 0.06534 0.03772
106 6D 0 0.00201 -0.00160 0.00178 0.00375 0.00217
107 6D+1 0.00022 -0.00281 -0.00956 -0.00616 -0.00114
108 6D-1 0.00029 0.00162 0.00552 0.00114 0.00484
109 6D+2 -0.00234 0.00135 -0.00428 -0.00885 0.00362
110 6D-2 0.00279 -0.00234 0.00741 0.00660 0.00885
111 6 H 1S 0.01638 0.02265 -0.01628 0.00000 0.06373
112 2S -0.02351 0.20854 -0.48052 0.00000 -0.32523
113 3S -1.28231 0.26954 -1.31545 0.00000 -2.26336
114 4PX 0.00000 0.00000 0.00000 -0.00341 0.00000
115 4PY 0.01275 0.00024 0.00511 0.00000 0.01914
116 4PZ 0.00232 0.00161 0.00284 0.00000 0.00687
117 5PX 0.00000 0.00000 0.00000 0.01197 0.00000
118 5PY -0.10168 -0.00317 -0.15733 0.00000 -0.30084
119 5PZ -0.04968 -0.01682 -0.07829 0.00000 -0.07545
120 6D 0 0.00403 0.00160 0.00178 0.00000 0.00433
121 6D+1 0.00000 0.00000 0.00000 0.00418 0.00000
122 6D-1 0.00010 0.00325 -0.01104 0.00000 -0.00681
123 6D+2 0.00718 0.00270 0.00856 0.00000 0.01172
124 6D-2 0.00000 0.00000 0.00000 0.00873 0.00000
125 7 H 1S -0.00819 0.02265 -0.01628 -0.05519 -0.03186
126 2S 0.01176 0.20854 -0.48052 0.28166 0.16261
127 3S 0.64116 0.26954 -1.31545 1.96013 1.13168
128 4PX -0.00732 0.00021 0.00442 -0.01521 -0.00681
129 4PY 0.00006 -0.00012 -0.00255 0.00681 0.00734
130 4PZ -0.00116 0.00161 0.00284 -0.00595 -0.00344
131 5PX 0.03139 -0.00274 -0.13625 0.22862 0.12508
132 5PY -0.04731 0.00158 0.07867 -0.12508 -0.08419
133 5PZ 0.02484 -0.01682 -0.07829 0.06534 0.03772
134 6D 0 -0.00201 0.00160 0.00178 -0.00375 -0.00217
135 6D+1 -0.00022 0.00281 -0.00956 0.00616 0.00114
136 6D-1 -0.00029 -0.00162 0.00552 -0.00114 -0.00484
137 6D+2 0.00234 -0.00135 -0.00428 0.00885 -0.00362
138 6D-2 -0.00279 0.00234 0.00741 -0.00660 -0.00885
139 8 H 1S -0.00819 0.02265 -0.01628 0.05519 -0.03186
140 2S 0.01176 0.20854 -0.48052 -0.28166 0.16261
141 3S 0.64116 0.26954 -1.31545 -1.96013 1.13168
142 4PX 0.00732 -0.00021 -0.00442 -0.01521 0.00681
143 4PY 0.00006 -0.00012 -0.00255 -0.00681 0.00734
144 4PZ -0.00116 0.00161 0.00284 0.00595 -0.00344
145 5PX -0.03139 0.00274 0.13625 0.22862 -0.12508
146 5PY -0.04731 0.00158 0.07867 0.12508 -0.08419
147 5PZ 0.02484 -0.01682 -0.07829 -0.06534 0.03772
148 6D 0 -0.00201 0.00160 0.00178 0.00375 -0.00217
149 6D+1 0.00022 -0.00281 0.00956 0.00616 -0.00114
150 6D-1 -0.00029 -0.00162 0.00552 0.00114 -0.00484
151 6D+2 0.00234 -0.00135 -0.00428 -0.00885 -0.00362
152 6D-2 0.00279 -0.00234 -0.00741 -0.00660 0.00885
36 37 38 39 40
(EG)--V (EG)--V (A1G)--V (EG)--V (EG)--V
Eigenvalues -- 0.46270 0.46270 0.50876 0.51967 0.51967
1 1 Si 1S 0.00000 0.00000 -0.01687 0.00000 0.00000
2 2S 0.00000 0.00000 0.11549 0.00000 0.00000
3 3S 0.00000 0.00000 -0.06389 0.00000 0.00000
4 4S 0.00000 0.00000 -0.18017 0.00000 0.00000
5 5S 0.00000 0.00000 3.10640 0.00000 0.00000
6 6PX 0.00000 0.09993 0.00000 0.05180 0.00000
7 6PY 0.09993 0.00000 0.00000 0.00000 0.05180
8 6PZ 0.00000 0.00000 0.07710 0.00000 0.00000
9 7PX 0.00000 -0.29147 0.00000 0.01039 0.00000
10 7PY -0.29147 0.00000 0.00000 0.00000 0.01039
11 7PZ 0.00000 0.00000 -0.61799 0.00000 0.00000
12 8PX 0.00000 -0.04187 0.00000 -0.02927 0.00000
13 8PY -0.04187 0.00000 0.00000 0.00000 -0.02927
14 8PZ 0.00000 0.00000 -0.00979 0.00000 0.00000
15 9PX 0.00000 3.16721 0.00000 -0.97216 0.00000
16 9PY 3.16721 0.00000 0.00000 0.00000 -0.97216
17 9PZ 0.00000 0.00000 1.41332 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.64585 0.00000 0.00000
19 10D+1 0.00000 0.46249 0.00000 0.98703 0.00000
20 10D-1 0.46249 0.00000 0.00000 0.00000 0.98703
21 10D+2 -1.09297 0.00000 0.00000 0.00000 0.20606
22 10D-2 0.00000 -1.09297 0.00000 0.20606 0.00000
23 11D 0 0.00000 0.00000 -0.05772 0.00000 0.00000
24 11D+1 0.00000 0.04860 0.00000 0.05743 0.00000
25 11D-1 0.04860 0.00000 0.00000 0.00000 0.05743
26 11D+2 -0.09305 0.00000 0.00000 0.00000 -0.02968
27 11D-2 0.00000 -0.09305 0.00000 -0.02968 0.00000
28 12F 0 0.00000 0.00000 -0.06244 0.00000 0.00000
29 12F+1 0.00000 -0.04100 0.00000 -0.00745 0.00000
30 12F-1 -0.04100 0.00000 0.00000 0.00000 -0.00745
31 12F+2 -0.12260 0.00000 0.00000 0.00000 -0.05152
32 12F-2 0.00000 -0.12260 0.00000 -0.05152 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.14517 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 -0.01687 0.00000 0.00000
36 2S 0.00000 0.00000 0.11549 0.00000 0.00000
37 3S 0.00000 0.00000 -0.06389 0.00000 0.00000
38 4S 0.00000 0.00000 -0.18017 0.00000 0.00000
39 5S 0.00000 0.00000 3.10640 0.00000 0.00000
40 6PX 0.00000 -0.09993 0.00000 -0.05180 0.00000
41 6PY -0.09993 0.00000 0.00000 0.00000 -0.05180
42 6PZ 0.00000 0.00000 -0.07710 0.00000 0.00000
43 7PX 0.00000 0.29147 0.00000 -0.01039 0.00000
44 7PY 0.29147 0.00000 0.00000 0.00000 -0.01039
45 7PZ 0.00000 0.00000 0.61799 0.00000 0.00000
46 8PX 0.00000 0.04187 0.00000 0.02927 0.00000
47 8PY 0.04187 0.00000 0.00000 0.00000 0.02927
48 8PZ 0.00000 0.00000 0.00979 0.00000 0.00000
49 9PX 0.00000 -3.16721 0.00000 0.97216 0.00000
50 9PY -3.16721 0.00000 0.00000 0.00000 0.97216
51 9PZ 0.00000 0.00000 -1.41332 0.00000 0.00000
52 10D 0 0.00000 0.00000 -0.64585 0.00000 0.00000
53 10D+1 0.00000 0.46249 0.00000 0.98703 0.00000
54 10D-1 0.46249 0.00000 0.00000 0.00000 0.98703
55 10D+2 -1.09297 0.00000 0.00000 0.00000 0.20606
56 10D-2 0.00000 -1.09297 0.00000 0.20606 0.00000
57 11D 0 0.00000 0.00000 -0.05772 0.00000 0.00000
58 11D+1 0.00000 0.04860 0.00000 0.05743 0.00000
59 11D-1 0.04860 0.00000 0.00000 0.00000 0.05743
60 11D+2 -0.09305 0.00000 0.00000 0.00000 -0.02968
61 11D-2 0.00000 -0.09305 0.00000 -0.02968 0.00000
62 12F 0 0.00000 0.00000 0.06244 0.00000 0.00000
63 12F+1 0.00000 0.04100 0.00000 0.00745 0.00000
64 12F-1 0.04100 0.00000 0.00000 0.00000 0.00745
65 12F+2 0.12260 0.00000 0.00000 0.00000 0.05152
66 12F-2 0.00000 0.12260 0.00000 0.05152 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.14517 0.00000 0.00000
69 3 H 1S 0.05074 0.00000 0.05474 0.00000 0.03710
70 2S -0.51426 0.00000 0.11760 0.00000 0.05444
71 3S -2.22510 0.00000 -1.35996 0.00000 0.12246
72 4PX 0.00000 -0.00204 0.00000 0.00586 0.00000
73 4PY -0.01296 0.00000 -0.01267 0.00000 -0.00502
74 4PZ -0.00829 0.00000 -0.00526 0.00000 -0.00038
75 5PX 0.00000 0.01907 0.00000 -0.03607 0.00000
76 5PY 0.25863 0.00000 0.19547 0.00000 0.06116
77 5PZ 0.10784 0.00000 0.06532 0.00000 0.10308
78 6D 0 0.00485 0.00000 -0.00149 0.00000 0.00703
79 6D+1 0.00000 -0.00147 0.00000 0.00090 0.00000
80 6D-1 -0.00468 0.00000 -0.00720 0.00000 -0.00133
81 6D+2 0.00920 0.00000 0.00370 0.00000 0.00541
82 6D-2 0.00000 -0.00957 0.00000 0.00226 0.00000
83 4 H 1S -0.02537 -0.04394 0.05474 -0.03213 -0.01855
84 2S 0.25713 0.44536 0.11760 -0.04715 -0.02722
85 3S 1.11255 1.92699 -1.35996 -0.10605 -0.06123
86 4PX -0.00473 -0.01023 0.01098 -0.00230 -0.00471
87 4PY -0.00477 -0.00473 0.00634 -0.00471 0.00314
88 4PZ 0.00414 0.00718 -0.00526 0.00033 0.00019
89 5PX 0.10374 0.19874 -0.16928 0.03685 0.04210
90 5PY 0.07896 0.10374 -0.09773 0.04210 -0.01176
91 5PZ -0.05392 -0.09340 0.06532 -0.08927 -0.05154
92 6D 0 -0.00243 -0.00420 -0.00149 -0.00609 -0.00351
93 6D+1 -0.00139 -0.00388 0.00623 -0.00077 -0.00096
94 6D-1 -0.00227 -0.00139 0.00360 -0.00096 0.00034
95 6D+2 -0.00488 0.00813 -0.00185 0.00137 0.00305
96 6D-2 0.00813 0.00451 -0.00320 0.00462 0.00137
97 5 H 1S -0.02537 0.04394 0.05474 0.03213 -0.01855
98 2S 0.25713 -0.44536 0.11760 0.04715 -0.02722
99 3S 1.11255 -1.92699 -1.35996 0.10605 -0.06123
100 4PX 0.00473 -0.01023 -0.01098 -0.00230 0.00471
101 4PY -0.00477 0.00473 0.00634 0.00471 0.00314
102 4PZ 0.00414 -0.00718 -0.00526 -0.00033 0.00019
103 5PX -0.10374 0.19874 0.16928 0.03685 -0.04210
104 5PY 0.07896 -0.10374 -0.09773 -0.04210 -0.01176
105 5PZ -0.05392 0.09340 0.06532 0.08927 -0.05154
106 6D 0 -0.00243 0.00420 -0.00149 0.00609 -0.00351
107 6D+1 0.00139 -0.00388 -0.00623 -0.00077 0.00096
108 6D-1 -0.00227 0.00139 0.00360 0.00096 0.00034
109 6D+2 -0.00488 -0.00813 -0.00185 -0.00137 0.00305
110 6D-2 -0.00813 0.00451 0.00320 0.00462 -0.00137
111 6 H 1S 0.05074 0.00000 0.05474 0.00000 0.03710
112 2S -0.51426 0.00000 0.11760 0.00000 0.05444
113 3S -2.22510 0.00000 -1.35996 0.00000 0.12246
114 4PX 0.00000 0.00204 0.00000 -0.00586 0.00000
115 4PY 0.01296 0.00000 0.01267 0.00000 0.00502
116 4PZ 0.00829 0.00000 0.00526 0.00000 0.00038
117 5PX 0.00000 -0.01907 0.00000 0.03607 0.00000
118 5PY -0.25863 0.00000 -0.19547 0.00000 -0.06116
119 5PZ -0.10784 0.00000 -0.06532 0.00000 -0.10308
120 6D 0 0.00485 0.00000 -0.00149 0.00000 0.00703
121 6D+1 0.00000 -0.00147 0.00000 0.00090 0.00000
122 6D-1 -0.00468 0.00000 -0.00720 0.00000 -0.00133
123 6D+2 0.00920 0.00000 0.00370 0.00000 0.00541
124 6D-2 0.00000 -0.00957 0.00000 0.00226 0.00000
125 7 H 1S -0.02537 0.04394 0.05474 0.03213 -0.01855
126 2S 0.25713 -0.44536 0.11760 0.04715 -0.02722
127 3S 1.11255 -1.92699 -1.35996 0.10605 -0.06123
128 4PX -0.00473 0.01023 0.01098 0.00230 -0.00471
129 4PY 0.00477 -0.00473 -0.00634 -0.00471 -0.00314
130 4PZ -0.00414 0.00718 0.00526 0.00033 -0.00019
131 5PX 0.10374 -0.19874 -0.16928 -0.03685 0.04210
132 5PY -0.07896 0.10374 0.09773 0.04210 0.01176
133 5PZ 0.05392 -0.09340 -0.06532 -0.08927 0.05154
134 6D 0 -0.00243 0.00420 -0.00149 0.00609 -0.00351
135 6D+1 0.00139 -0.00388 -0.00623 -0.00077 0.00096
136 6D-1 -0.00227 0.00139 0.00360 0.00096 0.00034
137 6D+2 -0.00488 -0.00813 -0.00185 -0.00137 0.00305
138 6D-2 -0.00813 0.00451 0.00320 0.00462 -0.00137
139 8 H 1S -0.02537 -0.04394 0.05474 -0.03213 -0.01855
140 2S 0.25713 0.44536 0.11760 -0.04715 -0.02722
141 3S 1.11255 1.92699 -1.35996 -0.10605 -0.06123
142 4PX 0.00473 0.01023 -0.01098 0.00230 0.00471
143 4PY 0.00477 0.00473 -0.00634 0.00471 -0.00314
144 4PZ -0.00414 -0.00718 0.00526 -0.00033 -0.00019
145 5PX -0.10374 -0.19874 0.16928 -0.03685 -0.04210
146 5PY -0.07896 -0.10374 0.09773 -0.04210 0.01176
147 5PZ 0.05392 0.09340 -0.06532 0.08927 0.05154
148 6D 0 -0.00243 -0.00420 -0.00149 -0.00609 -0.00351
149 6D+1 -0.00139 -0.00388 0.00623 -0.00077 -0.00096
150 6D-1 -0.00227 -0.00139 0.00360 -0.00096 0.00034
151 6D+2 -0.00488 0.00813 -0.00185 0.00137 0.00305
152 6D-2 0.00813 0.00451 -0.00320 0.00462 0.00137
41 42 43 44 45
(A2U)--V (A2U)--V (EG)--V (EG)--V (A1G)--V
Eigenvalues -- 0.52213 0.55645 0.65805 0.65805 0.70036
1 1 Si 1S -0.04201 -0.02301 0.00000 0.00000 -0.04082
2 2S 0.06924 -0.14223 0.00000 0.00000 -0.01158
3 3S -0.68070 -0.83152 0.00000 0.00000 -0.85587
4 4S -0.38801 -0.51767 0.00000 0.00000 -0.21566
5 5S 4.79455 7.57337 0.00000 0.00000 1.48193
6 6PX 0.00000 0.00000 0.00000 -0.06924 0.00000
7 6PY 0.00000 0.00000 0.06924 0.00000 0.00000
8 6PZ 0.01699 -0.02178 0.00000 0.00000 0.02278
9 7PX 0.00000 0.00000 0.00000 0.68403 0.00000
10 7PY 0.00000 0.00000 -0.68403 0.00000 0.00000
11 7PZ 0.24656 0.18343 0.00000 0.00000 0.62930
12 8PX 0.00000 0.00000 0.00000 -0.00455 0.00000
13 8PY 0.00000 0.00000 0.00455 0.00000 0.00000
14 8PZ -0.01436 0.01699 0.00000 0.00000 -0.04615
15 9PX 0.00000 0.00000 0.00000 -0.18341 0.00000
16 9PY 0.00000 0.00000 0.18341 0.00000 0.00000
17 9PZ 0.90301 -2.83160 0.00000 0.00000 -0.44730
18 10D 0 -0.65794 0.47470 0.00000 0.00000 0.68480
19 10D+1 0.00000 0.00000 0.00000 1.01621 0.00000
20 10D-1 0.00000 0.00000 -1.01621 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.73233 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 -0.73233 0.00000
23 11D 0 -0.07454 -0.02643 0.00000 0.00000 0.03076
24 11D+1 0.00000 0.00000 0.00000 -0.04063 0.00000
25 11D-1 0.00000 0.00000 0.04063 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.05349 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.05349 0.00000
28 12F 0 -0.17150 -0.23538 0.00000 0.00000 0.00181
29 12F+1 0.00000 0.00000 0.00000 -0.05317 0.00000
30 12F-1 0.00000 0.00000 0.05317 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.01904 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 -0.01904 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.21827 -0.14167 0.00000 0.00000 -0.10390
35 2 Si 1S 0.04201 0.02301 0.00000 0.00000 -0.04082
36 2S -0.06924 0.14223 0.00000 0.00000 -0.01158
37 3S 0.68070 0.83152 0.00000 0.00000 -0.85587
38 4S 0.38801 0.51767 0.00000 0.00000 -0.21566
39 5S -4.79455 -7.57337 0.00000 0.00000 1.48193
40 6PX 0.00000 0.00000 0.00000 0.06924 0.00000
41 6PY 0.00000 0.00000 -0.06924 0.00000 0.00000
42 6PZ 0.01699 -0.02178 0.00000 0.00000 -0.02278
43 7PX 0.00000 0.00000 0.00000 -0.68403 0.00000
44 7PY 0.00000 0.00000 0.68403 0.00000 0.00000
45 7PZ 0.24656 0.18343 0.00000 0.00000 -0.62930
46 8PX 0.00000 0.00000 0.00000 0.00455 0.00000
47 8PY 0.00000 0.00000 -0.00455 0.00000 0.00000
48 8PZ -0.01436 0.01699 0.00000 0.00000 0.04615
49 9PX 0.00000 0.00000 0.00000 0.18341 0.00000
50 9PY 0.00000 0.00000 -0.18341 0.00000 0.00000
51 9PZ 0.90301 -2.83160 0.00000 0.00000 0.44730
52 10D 0 0.65794 -0.47470 0.00000 0.00000 0.68480
53 10D+1 0.00000 0.00000 0.00000 1.01621 0.00000
54 10D-1 0.00000 0.00000 -1.01621 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.73233 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 -0.73233 0.00000
57 11D 0 0.07454 0.02643 0.00000 0.00000 0.03076
58 11D+1 0.00000 0.00000 0.00000 -0.04063 0.00000
59 11D-1 0.00000 0.00000 0.04063 0.00000 0.00000
60 11D+2 0.00000 0.00000 -0.05349 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.05349 0.00000
62 12F 0 -0.17150 -0.23538 0.00000 0.00000 -0.00181
63 12F+1 0.00000 0.00000 0.00000 0.05317 0.00000
64 12F-1 0.00000 0.00000 -0.05317 0.00000 0.00000
65 12F+2 0.00000 0.00000 -0.01904 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.01904 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 -0.21827 -0.14167 0.00000 0.00000 0.10390
69 3 H 1S 0.06324 -0.02373 0.02958 0.00000 0.02715
70 2S -0.01539 -0.74883 1.16862 0.00000 0.32203
71 3S -1.78236 -0.42625 -0.22269 0.00000 -0.60568
72 4PX 0.00000 0.00000 0.00000 -0.01279 0.00000
73 4PY -0.01451 0.00184 -0.00312 0.00000 -0.01139
74 4PZ -0.00889 -0.00561 -0.01480 0.00000 0.00285
75 5PX 0.00000 0.00000 0.00000 0.15670 0.00000
76 5PY 0.28829 0.16349 -0.06302 0.00000 0.17413
77 5PZ 0.13286 0.10519 0.07846 0.00000 0.03613
78 6D 0 0.00250 0.00269 -0.00644 0.00000 0.00723
79 6D+1 0.00000 0.00000 0.00000 0.00097 0.00000
80 6D-1 -0.01118 -0.00706 0.00342 0.00000 -0.00469
81 6D+2 0.01115 0.01258 -0.00386 0.00000 0.00539
82 6D-2 0.00000 0.00000 0.00000 -0.00688 0.00000
83 4 H 1S 0.06324 -0.02373 -0.01479 0.02562 0.02715
84 2S -0.01539 -0.74883 -0.58431 1.01205 0.32203
85 3S -1.78236 -0.42625 0.11135 -0.19286 -0.60568
86 4PX 0.01256 -0.00159 -0.00689 -0.00085 0.00986
87 4PY 0.00725 -0.00092 0.00881 0.00689 0.00569
88 4PZ -0.00889 -0.00561 0.00740 -0.01282 0.00285
89 5PX -0.24967 -0.14159 0.04056 0.08644 -0.15080
90 5PY -0.14414 -0.08175 -0.13328 -0.04056 -0.08707
91 5PZ 0.13286 0.10519 -0.03923 0.06795 0.03613
92 6D 0 0.00250 0.00269 0.00322 -0.00558 0.00723
93 6D+1 0.00968 0.00612 0.00190 -0.00233 0.00406
94 6D-1 0.00559 0.00353 0.00013 -0.00190 0.00235
95 6D+2 -0.00557 -0.00629 0.00420 0.00465 -0.00270
96 6D-2 -0.00965 -0.01089 -0.00465 0.00117 -0.00467
97 5 H 1S 0.06324 -0.02373 -0.01479 -0.02562 0.02715
98 2S -0.01539 -0.74883 -0.58431 -1.01205 0.32203
99 3S -1.78236 -0.42625 0.11135 0.19286 -0.60568
100 4PX -0.01256 0.00159 0.00689 -0.00085 -0.00986
101 4PY 0.00725 -0.00092 0.00881 -0.00689 0.00569
102 4PZ -0.00889 -0.00561 0.00740 0.01282 0.00285
103 5PX 0.24967 0.14159 -0.04056 0.08644 0.15080
104 5PY -0.14414 -0.08175 -0.13328 0.04056 -0.08707
105 5PZ 0.13286 0.10519 -0.03923 -0.06795 0.03613
106 6D 0 0.00250 0.00269 0.00322 0.00558 0.00723
107 6D+1 -0.00968 -0.00612 -0.00190 -0.00233 -0.00406
108 6D-1 0.00559 0.00353 0.00013 0.00190 0.00235
109 6D+2 -0.00557 -0.00629 0.00420 -0.00465 -0.00270
110 6D-2 0.00965 0.01089 0.00465 0.00117 0.00467
111 6 H 1S -0.06324 0.02373 0.02958 0.00000 0.02715
112 2S 0.01539 0.74883 1.16862 0.00000 0.32203
113 3S 1.78236 0.42625 -0.22269 0.00000 -0.60568
114 4PX 0.00000 0.00000 0.00000 0.01279 0.00000
115 4PY -0.01451 0.00184 0.00312 0.00000 0.01139
116 4PZ -0.00889 -0.00561 0.01480 0.00000 -0.00285
117 5PX 0.00000 0.00000 0.00000 -0.15670 0.00000
118 5PY 0.28829 0.16349 0.06302 0.00000 -0.17413
119 5PZ 0.13286 0.10519 -0.07846 0.00000 -0.03613
120 6D 0 -0.00250 -0.00269 -0.00644 0.00000 0.00723
121 6D+1 0.00000 0.00000 0.00000 0.00097 0.00000
122 6D-1 0.01118 0.00706 0.00342 0.00000 -0.00469
123 6D+2 -0.01115 -0.01258 -0.00386 0.00000 0.00539
124 6D-2 0.00000 0.00000 0.00000 -0.00688 0.00000
125 7 H 1S -0.06324 0.02373 -0.01479 -0.02562 0.02715
126 2S 0.01539 0.74883 -0.58431 -1.01205 0.32203
127 3S 1.78236 0.42625 0.11135 0.19286 -0.60568
128 4PX -0.01256 0.00159 -0.00689 0.00085 0.00986
129 4PY 0.00725 -0.00092 -0.00881 0.00689 -0.00569
130 4PZ -0.00889 -0.00561 -0.00740 -0.01282 -0.00285
131 5PX 0.24967 0.14159 0.04056 -0.08644 -0.15080
132 5PY -0.14414 -0.08175 0.13328 -0.04056 0.08707
133 5PZ 0.13286 0.10519 0.03923 0.06795 -0.03613
134 6D 0 -0.00250 -0.00269 0.00322 0.00558 0.00723
135 6D+1 0.00968 0.00612 -0.00190 -0.00233 -0.00406
136 6D-1 -0.00559 -0.00353 0.00013 0.00190 0.00235
137 6D+2 0.00557 0.00629 0.00420 -0.00465 -0.00270
138 6D-2 -0.00965 -0.01089 0.00465 0.00117 0.00467
139 8 H 1S -0.06324 0.02373 -0.01479 0.02562 0.02715
140 2S 0.01539 0.74883 -0.58431 1.01205 0.32203
141 3S 1.78236 0.42625 0.11135 -0.19286 -0.60568
142 4PX 0.01256 -0.00159 0.00689 0.00085 -0.00986
143 4PY 0.00725 -0.00092 -0.00881 -0.00689 -0.00569
144 4PZ -0.00889 -0.00561 -0.00740 0.01282 -0.00285
145 5PX -0.24967 -0.14159 -0.04056 -0.08644 0.15080
146 5PY -0.14414 -0.08175 0.13328 0.04056 0.08707
147 5PZ 0.13286 0.10519 0.03923 -0.06795 -0.03613
148 6D 0 -0.00250 -0.00269 0.00322 -0.00558 0.00723
149 6D+1 -0.00968 -0.00612 0.00190 -0.00233 0.00406
150 6D-1 -0.00559 -0.00353 0.00013 -0.00190 0.00235
151 6D+2 0.00557 0.00629 0.00420 0.00465 -0.00270
152 6D-2 0.00965 0.01089 -0.00465 0.00117 -0.00467
46 47 48 49 50
(A2U)--V (A1U)--V (A2G)--V (EU)--V (EU)--V
Eigenvalues -- 0.82873 0.84560 0.85148 0.85464 0.85464
1 1 Si 1S -0.00930 0.00000 0.00000 0.00000 0.00000
2 2S -0.05990 0.00000 0.00000 0.00000 0.00000
3 3S -0.36230 0.00000 0.00000 0.00000 0.00000
4 4S -0.32445 0.00000 0.00000 0.00000 0.00000
5 5S 6.11564 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.07532 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.07532
8 6PZ 0.12176 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.56378 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.56378
11 7PZ -1.10438 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.01398 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.01398
14 8PZ -0.02713 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.64262 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.64262
17 9PZ -2.86530 0.00000 0.00000 0.00000 0.00000
18 10D 0 1.91308 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.61420 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.61420
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.95302
22 10D-2 0.00000 0.00000 0.00000 -0.95302 0.00000
23 11D 0 -0.06249 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.04625 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.04625
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.05538
27 11D-2 0.00000 0.00000 0.00000 -0.05538 0.00000
28 12F 0 -0.04367 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.12529 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.12529
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.02372
32 12F-2 0.00000 0.00000 0.00000 -0.02372 0.00000
33 12F+3 0.00000 -0.09662 -0.05679 0.00000 0.00000
34 12F-3 -0.07626 0.00000 0.00000 0.00000 0.00000
35 2 Si 1S 0.00930 0.00000 0.00000 0.00000 0.00000
36 2S 0.05990 0.00000 0.00000 0.00000 0.00000
37 3S 0.36230 0.00000 0.00000 0.00000 0.00000
38 4S 0.32445 0.00000 0.00000 0.00000 0.00000
39 5S -6.11564 0.00000 0.00000 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.07532 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.07532
42 6PZ 0.12176 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.56378 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 -0.56378
45 7PZ -1.10438 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.01398 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 -0.01398
48 8PZ -0.02713 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.64262 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 -0.64262
51 9PZ -2.86530 0.00000 0.00000 0.00000 0.00000
52 10D 0 -1.91308 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 -0.61420 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.61420
55 10D+2 0.00000 0.00000 0.00000 0.00000 -0.95302
56 10D-2 0.00000 0.00000 0.00000 0.95302 0.00000
57 11D 0 0.06249 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.04625 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 -0.04625
60 11D+2 0.00000 0.00000 0.00000 0.00000 -0.05538
61 11D-2 0.00000 0.00000 0.00000 0.05538 0.00000
62 12F 0 -0.04367 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.12529 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 -0.12529
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.02372
66 12F-2 0.00000 0.00000 0.00000 -0.02372 0.00000
67 12F+3 0.00000 -0.09662 0.05679 0.00000 0.00000
68 12F-3 -0.07626 0.00000 0.00000 0.00000 0.00000
69 3 H 1S -0.00041 0.00000 0.00000 0.00000 0.01888
70 2S 0.19785 0.00000 0.00000 0.00000 1.15249
71 3S -0.42685 0.00000 0.00000 0.00000 0.12632
72 4PX 0.00000 -0.03317 -0.03436 0.00383 0.00000
73 4PY -0.00925 0.00000 0.00000 0.00000 -0.01266
74 4PZ 0.00945 0.00000 0.00000 0.00000 0.00644
75 5PX 0.00000 0.40490 0.42481 -0.07754 0.00000
76 5PY 0.16582 0.00000 0.00000 0.00000 0.14219
77 5PZ -0.08014 0.00000 0.00000 0.00000 -0.06259
78 6D 0 0.00727 0.00000 0.00000 0.00000 -0.00641
79 6D+1 0.00000 -0.00144 -0.00277 0.00286 0.00000
80 6D-1 0.00058 0.00000 0.00000 0.00000 -0.00472
81 6D+2 0.00465 0.00000 0.00000 0.00000 -0.00420
82 6D-2 0.00000 0.00412 0.00119 -0.00770 0.00000
83 4 H 1S -0.00041 0.00000 0.00000 0.01635 -0.00944
84 2S 0.19785 0.00000 0.00000 0.99808 -0.57624
85 3S -0.42685 0.00000 0.00000 0.10940 -0.06316
86 4PX 0.00801 0.01659 0.01718 0.01045 -0.00382
87 4PY 0.00462 -0.02873 -0.02975 0.00382 -0.00604
88 4PZ 0.00945 0.00000 0.00000 0.00557 -0.00322
89 5PX -0.14360 -0.20245 -0.21240 -0.12603 0.02800
90 5PY -0.08291 0.35065 0.36789 -0.02800 0.09370
91 5PZ -0.08014 0.00000 0.00000 -0.05420 0.03129
92 6D 0 0.00727 0.00000 0.00000 -0.00555 0.00321
93 6D+1 -0.00050 0.00072 0.00138 0.00426 -0.00081
94 6D-1 -0.00029 -0.00124 -0.00240 0.00081 -0.00333
95 6D+2 -0.00232 0.00356 0.00103 0.00515 0.00472
96 6D-2 -0.00403 -0.00206 -0.00059 0.00123 -0.00515
97 5 H 1S -0.00041 0.00000 0.00000 -0.01635 -0.00944
98 2S 0.19785 0.00000 0.00000 -0.99808 -0.57624
99 3S -0.42685 0.00000 0.00000 -0.10940 -0.06316
100 4PX -0.00801 0.01659 0.01718 0.01045 0.00382
101 4PY 0.00462 0.02873 0.02975 -0.00382 -0.00604
102 4PZ 0.00945 0.00000 0.00000 -0.00557 -0.00322
103 5PX 0.14360 -0.20245 -0.21240 -0.12603 -0.02800
104 5PY -0.08291 -0.35065 -0.36789 0.02800 0.09370
105 5PZ -0.08014 0.00000 0.00000 0.05420 0.03129
106 6D 0 0.00727 0.00000 0.00000 0.00555 0.00321
107 6D+1 0.00050 0.00072 0.00138 0.00426 0.00081
108 6D-1 -0.00029 0.00124 0.00240 -0.00081 -0.00333
109 6D+2 -0.00232 -0.00356 -0.00103 -0.00515 0.00472
110 6D-2 0.00403 -0.00206 -0.00059 0.00123 0.00515
111 6 H 1S 0.00041 0.00000 0.00000 0.00000 -0.01888
112 2S -0.19785 0.00000 0.00000 0.00000 -1.15249
113 3S 0.42685 0.00000 0.00000 0.00000 -0.12632
114 4PX 0.00000 -0.03317 0.03436 0.00383 0.00000
115 4PY -0.00925 0.00000 0.00000 0.00000 -0.01266
116 4PZ 0.00945 0.00000 0.00000 0.00000 0.00644
117 5PX 0.00000 0.40490 -0.42481 -0.07754 0.00000
118 5PY 0.16582 0.00000 0.00000 0.00000 0.14219
119 5PZ -0.08014 0.00000 0.00000 0.00000 -0.06259
120 6D 0 -0.00727 0.00000 0.00000 0.00000 0.00641
121 6D+1 0.00000 0.00144 -0.00277 -0.00286 0.00000
122 6D-1 -0.00058 0.00000 0.00000 0.00000 0.00472
123 6D+2 -0.00465 0.00000 0.00000 0.00000 0.00420
124 6D-2 0.00000 -0.00412 0.00119 0.00770 0.00000
125 7 H 1S 0.00041 0.00000 0.00000 0.01635 0.00944
126 2S -0.19785 0.00000 0.00000 0.99808 0.57624
127 3S 0.42685 0.00000 0.00000 0.10940 0.06316
128 4PX -0.00801 0.01659 -0.01718 0.01045 0.00382
129 4PY 0.00462 0.02873 -0.02975 -0.00382 -0.00604
130 4PZ 0.00945 0.00000 0.00000 -0.00557 -0.00322
131 5PX 0.14360 -0.20245 0.21240 -0.12603 -0.02800
132 5PY -0.08291 -0.35065 0.36789 0.02800 0.09370
133 5PZ -0.08014 0.00000 0.00000 0.05420 0.03129
134 6D 0 -0.00727 0.00000 0.00000 -0.00555 -0.00321
135 6D+1 -0.00050 -0.00072 0.00138 -0.00426 -0.00081
136 6D-1 0.00029 -0.00124 0.00240 0.00081 0.00333
137 6D+2 0.00232 0.00356 -0.00103 0.00515 -0.00472
138 6D-2 -0.00403 0.00206 -0.00059 -0.00123 -0.00515
139 8 H 1S 0.00041 0.00000 0.00000 -0.01635 0.00944
140 2S -0.19785 0.00000 0.00000 -0.99808 0.57624
141 3S 0.42685 0.00000 0.00000 -0.10940 0.06316
142 4PX 0.00801 0.01659 -0.01718 0.01045 -0.00382
143 4PY 0.00462 -0.02873 0.02975 0.00382 -0.00604
144 4PZ 0.00945 0.00000 0.00000 0.00557 -0.00322
145 5PX -0.14360 -0.20245 0.21240 -0.12603 0.02800
146 5PY -0.08291 0.35065 -0.36789 -0.02800 0.09370
147 5PZ -0.08014 0.00000 0.00000 -0.05420 0.03129
148 6D 0 -0.00727 0.00000 0.00000 0.00555 -0.00321
149 6D+1 0.00050 -0.00072 0.00138 -0.00426 0.00081
150 6D-1 0.00029 0.00124 -0.00240 -0.00081 0.00333
151 6D+2 0.00232 -0.00356 0.00103 -0.00515 -0.00472
152 6D-2 0.00403 0.00206 -0.00059 -0.00123 0.00515
51 52 53 54 55
(EU)--V (EU)--V (EG)--V (EG)--V (A1G)--V
Eigenvalues -- 0.96052 0.96052 0.98329 0.98329 1.00070
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00410
2 2S 0.00000 0.00000 0.00000 0.00000 0.12953
3 3S 0.00000 0.00000 0.00000 0.00000 0.37830
4 4S 0.00000 0.00000 0.00000 0.00000 -0.11698
5 5S 0.00000 0.00000 0.00000 0.00000 1.14548
6 6PX 0.05151 0.00000 0.07873 0.00000 0.00000
7 6PY 0.00000 -0.05151 0.00000 0.07873 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00018
9 7PX -0.07623 0.00000 0.13073 0.00000 0.00000
10 7PY 0.00000 0.07623 0.00000 0.13073 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.04904
12 8PX -0.04394 0.00000 -0.06658 0.00000 0.00000
13 8PY 0.00000 0.04394 0.00000 -0.06658 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01431
15 9PX 0.43607 0.00000 -0.46303 0.00000 0.00000
16 9PY 0.00000 -0.43607 0.00000 -0.46303 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.18423
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.92956
19 10D+1 -0.15681 0.00000 0.33982 0.00000 0.00000
20 10D-1 0.00000 0.15681 0.00000 0.33982 0.00000
21 10D+2 0.00000 -0.11687 0.00000 -0.29586 0.00000
22 10D-2 0.11687 0.00000 -0.29586 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.42944
24 11D+1 -0.13758 0.00000 0.08919 0.00000 0.00000
25 11D-1 0.00000 0.13758 0.00000 0.08919 0.00000
26 11D+2 0.00000 0.00116 0.00000 0.15362 0.00000
27 11D-2 -0.00116 0.00000 0.15362 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.25243
29 12F+1 0.11348 0.00000 -0.01422 0.00000 0.00000
30 12F-1 0.00000 -0.11348 0.00000 -0.01422 0.00000
31 12F+2 0.00000 0.08570 0.00000 -0.00390 0.00000
32 12F-2 -0.08570 0.00000 -0.00390 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.01379
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00410
36 2S 0.00000 0.00000 0.00000 0.00000 0.12953
37 3S 0.00000 0.00000 0.00000 0.00000 0.37830
38 4S 0.00000 0.00000 0.00000 0.00000 -0.11698
39 5S 0.00000 0.00000 0.00000 0.00000 1.14548
40 6PX 0.05151 0.00000 -0.07873 0.00000 0.00000
41 6PY 0.00000 -0.05151 0.00000 -0.07873 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00018
43 7PX -0.07623 0.00000 -0.13073 0.00000 0.00000
44 7PY 0.00000 0.07623 0.00000 -0.13073 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.04904
46 8PX -0.04394 0.00000 0.06658 0.00000 0.00000
47 8PY 0.00000 0.04394 0.00000 0.06658 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.01431
49 9PX 0.43607 0.00000 0.46303 0.00000 0.00000
50 9PY 0.00000 -0.43607 0.00000 0.46303 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.18423
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.92956
53 10D+1 0.15681 0.00000 0.33982 0.00000 0.00000
54 10D-1 0.00000 -0.15681 0.00000 0.33982 0.00000
55 10D+2 0.00000 0.11687 0.00000 -0.29586 0.00000
56 10D-2 -0.11687 0.00000 -0.29586 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.42944
58 11D+1 0.13758 0.00000 0.08919 0.00000 0.00000
59 11D-1 0.00000 -0.13758 0.00000 0.08919 0.00000
60 11D+2 0.00000 -0.00116 0.00000 0.15362 0.00000
61 11D-2 0.00116 0.00000 0.15362 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.25243
63 12F+1 0.11348 0.00000 0.01422 0.00000 0.00000
64 12F-1 0.00000 -0.11348 0.00000 0.01422 0.00000
65 12F+2 0.00000 0.08570 0.00000 0.00390 0.00000
66 12F-2 -0.08570 0.00000 0.00390 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.01379
69 3 H 1S 0.00000 -0.01273 0.00000 0.02596 0.00989
70 2S 0.00000 -0.31613 0.00000 0.07885 -0.18834
71 3S 0.00000 0.61203 0.00000 -0.30301 -0.48397
72 4PX 0.01068 0.00000 -0.03549 0.00000 0.00000
73 4PY 0.00000 -0.00641 0.00000 -0.02758 0.00674
74 4PZ 0.00000 0.04088 0.00000 0.02271 -0.02714
75 5PX -0.16310 0.00000 0.49594 0.00000 0.00000
76 5PY 0.00000 0.03756 0.00000 0.47208 0.01901
77 5PZ 0.00000 -0.54709 0.00000 -0.19742 0.41736
78 6D 0 0.00000 -0.00600 0.00000 0.00218 -0.00483
79 6D+1 -0.00454 0.00000 0.00032 0.00000 0.00000
80 6D-1 0.00000 -0.00034 0.00000 -0.00589 -0.00391
81 6D+2 0.00000 -0.00232 0.00000 0.00730 0.00361
82 6D-2 0.00219 0.00000 -0.00406 0.00000 0.00000
83 4 H 1S -0.01103 0.00637 -0.02248 -0.01298 0.00989
84 2S -0.27377 0.15806 -0.06829 -0.03943 -0.18834
85 3S 0.53004 -0.30602 0.26242 0.15151 -0.48397
86 4PX 0.00748 0.00185 -0.02956 0.00342 -0.00584
87 4PY -0.00185 -0.00961 0.00342 -0.03351 -0.00337
88 4PZ 0.03540 -0.02044 -0.01967 -0.01136 -0.02714
89 5PX -0.06895 -0.05436 0.47804 -0.01033 -0.01646
90 5PY 0.05436 0.13172 -0.01033 0.48997 -0.00950
91 5PZ -0.47379 0.27355 0.17097 0.09871 0.41736
92 6D 0 -0.00520 0.00300 -0.00189 -0.00109 -0.00483
93 6D+1 -0.00088 -0.00211 -0.00434 -0.00269 0.00339
94 6D-1 0.00211 0.00332 -0.00269 -0.00123 0.00195
95 6D+2 0.00006 -0.00222 0.00492 -0.00122 -0.00181
96 6D-2 0.00229 -0.00006 0.00446 0.00492 -0.00313
97 5 H 1S 0.01103 0.00637 0.02248 -0.01298 0.00989
98 2S 0.27377 0.15806 0.06829 -0.03943 -0.18834
99 3S -0.53004 -0.30602 -0.26242 0.15151 -0.48397
100 4PX 0.00748 -0.00185 -0.02956 -0.00342 0.00584
101 4PY 0.00185 -0.00961 -0.00342 -0.03351 -0.00337
102 4PZ -0.03540 -0.02044 0.01967 -0.01136 -0.02714
103 5PX -0.06895 0.05436 0.47804 0.01033 0.01646
104 5PY -0.05436 0.13172 0.01033 0.48997 -0.00950
105 5PZ 0.47379 0.27355 -0.17097 0.09871 0.41736
106 6D 0 0.00520 0.00300 0.00189 -0.00109 -0.00483
107 6D+1 -0.00088 0.00211 -0.00434 0.00269 -0.00339
108 6D-1 -0.00211 0.00332 0.00269 -0.00123 0.00195
109 6D+2 -0.00006 -0.00222 -0.00492 -0.00122 -0.00181
110 6D-2 0.00229 0.00006 0.00446 -0.00492 0.00313
111 6 H 1S 0.00000 0.01273 0.00000 0.02596 0.00989
112 2S 0.00000 0.31613 0.00000 0.07885 -0.18834
113 3S 0.00000 -0.61203 0.00000 -0.30301 -0.48397
114 4PX 0.01068 0.00000 0.03549 0.00000 0.00000
115 4PY 0.00000 -0.00641 0.00000 0.02758 -0.00674
116 4PZ 0.00000 0.04088 0.00000 -0.02271 0.02714
117 5PX -0.16310 0.00000 -0.49594 0.00000 0.00000
118 5PY 0.00000 0.03756 0.00000 -0.47208 -0.01901
119 5PZ 0.00000 -0.54709 0.00000 0.19742 -0.41736
120 6D 0 0.00000 0.00600 0.00000 0.00218 -0.00483
121 6D+1 0.00454 0.00000 0.00032 0.00000 0.00000
122 6D-1 0.00000 0.00034 0.00000 -0.00589 -0.00391
123 6D+2 0.00000 0.00232 0.00000 0.00730 0.00361
124 6D-2 -0.00219 0.00000 -0.00406 0.00000 0.00000
125 7 H 1S -0.01103 -0.00637 0.02248 -0.01298 0.00989
126 2S -0.27377 -0.15806 0.06829 -0.03943 -0.18834
127 3S 0.53004 0.30602 -0.26242 0.15151 -0.48397
128 4PX 0.00748 -0.00185 0.02956 0.00342 -0.00584
129 4PY 0.00185 -0.00961 0.00342 0.03351 0.00337
130 4PZ -0.03540 -0.02044 -0.01967 0.01136 0.02714
131 5PX -0.06895 0.05436 -0.47804 -0.01033 -0.01646
132 5PY -0.05436 0.13172 -0.01033 -0.48997 0.00950
133 5PZ 0.47379 0.27355 0.17097 -0.09871 -0.41736
134 6D 0 -0.00520 -0.00300 0.00189 -0.00109 -0.00483
135 6D+1 0.00088 -0.00211 -0.00434 0.00269 -0.00339
136 6D-1 0.00211 -0.00332 0.00269 -0.00123 0.00195
137 6D+2 0.00006 0.00222 -0.00492 -0.00122 -0.00181
138 6D-2 -0.00229 -0.00006 0.00446 -0.00492 0.00313
139 8 H 1S 0.01103 -0.00637 -0.02248 -0.01298 0.00989
140 2S 0.27377 -0.15806 -0.06829 -0.03943 -0.18834
141 3S -0.53004 0.30602 0.26242 0.15151 -0.48397
142 4PX 0.00748 0.00185 0.02956 -0.00342 0.00584
143 4PY -0.00185 -0.00961 -0.00342 0.03351 0.00337
144 4PZ 0.03540 -0.02044 0.01967 0.01136 0.02714
145 5PX -0.06895 -0.05436 -0.47804 0.01033 0.01646
146 5PY 0.05436 0.13172 0.01033 -0.48997 0.00950
147 5PZ -0.47379 0.27355 -0.17097 -0.09871 -0.41736
148 6D 0 0.00520 -0.00300 -0.00189 -0.00109 -0.00483
149 6D+1 0.00088 0.00211 -0.00434 -0.00269 0.00339
150 6D-1 -0.00211 -0.00332 -0.00269 -0.00123 0.00195
151 6D+2 -0.00006 0.00222 0.00492 -0.00122 -0.00181
152 6D-2 -0.00229 0.00006 0.00446 0.00492 -0.00313
56 57 58 59 60
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
Eigenvalues -- 1.06150 1.10440 1.10440 1.14041 1.14041
1 1 Si 1S -0.01139 0.00000 0.00000 0.00000 0.00000
2 2S 0.01397 0.00000 0.00000 0.00000 0.00000
3 3S -0.22100 0.00000 0.00000 0.00000 0.00000
4 4S -0.04426 0.00000 0.00000 0.00000 0.00000
5 5S -0.48123 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.04050 0.00000 0.00000 0.00554
7 6PY 0.00000 0.00000 -0.04050 -0.00554 0.00000
8 6PZ -0.09619 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.77698 0.00000 0.00000 1.09698
10 7PY 0.00000 0.00000 -0.77698 -1.09698 0.00000
11 7PZ 0.38929 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 -0.06669 0.00000 0.00000 -0.04737
13 8PY 0.00000 0.00000 0.06669 0.04737 0.00000
14 8PZ 0.06018 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.85805 0.00000 0.00000 1.13153
16 9PY 0.00000 0.00000 -0.85805 -1.13153 0.00000
17 9PZ 0.59436 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.12274 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.87709 0.00000 0.00000 1.01650
20 10D-1 0.00000 0.00000 -0.87709 -1.01650 0.00000
21 10D+2 0.00000 0.00000 0.96452 0.95218 0.00000
22 10D-2 0.00000 -0.96452 0.00000 0.00000 -0.95218
23 11D 0 -0.02217 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 -0.43918 0.00000 0.00000 -0.39703
25 11D-1 0.00000 0.00000 0.43918 0.39703 0.00000
26 11D+2 0.00000 0.00000 0.06081 -0.21472 0.00000
27 11D-2 0.00000 -0.06081 0.00000 0.00000 0.21472
28 12F 0 0.09862 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.29105 0.00000 0.00000 -0.18824
30 12F-1 0.00000 0.00000 -0.29105 0.18824 0.00000
31 12F+2 0.00000 0.00000 0.07730 0.33723 0.00000
32 12F-2 0.00000 -0.07730 0.00000 0.00000 -0.33723
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.13278 0.00000 0.00000 0.00000 0.00000
35 2 Si 1S 0.01139 0.00000 0.00000 0.00000 0.00000
36 2S -0.01397 0.00000 0.00000 0.00000 0.00000
37 3S 0.22100 0.00000 0.00000 0.00000 0.00000
38 4S 0.04426 0.00000 0.00000 0.00000 0.00000
39 5S 0.48123 0.00000 0.00000 0.00000 0.00000
40 6PX 0.00000 0.04050 0.00000 0.00000 -0.00554
41 6PY 0.00000 0.00000 -0.04050 0.00554 0.00000
42 6PZ -0.09619 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.77698 0.00000 0.00000 -1.09698
44 7PY 0.00000 0.00000 -0.77698 1.09698 0.00000
45 7PZ 0.38929 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 -0.06669 0.00000 0.00000 0.04737
47 8PY 0.00000 0.00000 0.06669 -0.04737 0.00000
48 8PZ 0.06018 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.85805 0.00000 0.00000 -1.13153
50 9PY 0.00000 0.00000 -0.85805 1.13153 0.00000
51 9PZ 0.59436 0.00000 0.00000 0.00000 0.00000
52 10D 0 -0.12274 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 -0.87709 0.00000 0.00000 1.01650
54 10D-1 0.00000 0.00000 0.87709 -1.01650 0.00000
55 10D+2 0.00000 0.00000 -0.96452 0.95218 0.00000
56 10D-2 0.00000 0.96452 0.00000 0.00000 -0.95218
57 11D 0 0.02217 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.43918 0.00000 0.00000 -0.39703
59 11D-1 0.00000 0.00000 -0.43918 0.39703 0.00000
60 11D+2 0.00000 0.00000 -0.06081 -0.21472 0.00000
61 11D-2 0.00000 0.06081 0.00000 0.00000 0.21472
62 12F 0 0.09862 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.29105 0.00000 0.00000 0.18824
64 12F-1 0.00000 0.00000 -0.29105 -0.18824 0.00000
65 12F+2 0.00000 0.00000 0.07730 -0.33723 0.00000
66 12F-2 0.00000 -0.07730 0.00000 0.00000 0.33723
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 -0.13278 0.00000 0.00000 0.00000 0.00000
69 3 H 1S 0.00130 0.00000 -0.00471 0.00929 0.00000
70 2S -0.05347 0.00000 0.66617 0.86972 0.00000
71 3S 0.02571 0.00000 1.15528 1.38599 0.00000
72 4PX 0.00000 -0.02597 0.00000 0.00000 0.01221
73 4PY -0.00235 0.00000 0.03570 0.02442 0.00000
74 4PZ 0.04045 0.00000 0.00225 0.02013 0.00000
75 5PX 0.00000 0.32679 0.00000 0.00000 -0.10666
76 5PY 0.03208 0.00000 -0.66249 -0.69347 0.00000
77 5PZ -0.49296 0.00000 0.02024 -0.36466 0.00000
78 6D 0 0.00011 0.00000 -0.01681 -0.01577 0.00000
79 6D+1 0.00000 0.00392 0.00000 0.00000 -0.00506
80 6D-1 -0.00602 0.00000 -0.00979 0.00587 0.00000
81 6D+2 -0.00369 0.00000 -0.01640 -0.01583 0.00000
82 6D-2 0.00000 -0.00462 0.00000 0.00000 -0.01359
83 4 H 1S 0.00130 -0.00408 0.00236 -0.00464 0.00804
84 2S -0.05347 0.57692 -0.33309 -0.43486 0.75320
85 3S 0.02571 1.00050 -0.57764 -0.69300 1.20030
86 4PX 0.00204 -0.03327 0.00421 0.01586 -0.01527
87 4PY 0.00118 -0.00421 0.02840 -0.00305 -0.01586
88 4PZ 0.04045 0.00195 -0.00112 -0.01007 0.01744
89 5PX -0.02779 0.57857 -0.14536 -0.34647 0.49344
90 5PY -0.01604 0.14536 -0.41071 -0.09337 0.34647
91 5PZ -0.49296 0.01753 -0.01012 0.18233 -0.31581
92 6D 0 0.00011 -0.01456 0.00840 0.00789 -0.01366
93 6D+1 0.00521 0.00832 -0.00254 0.00035 -0.00567
94 6D-1 0.00301 0.00254 -0.00539 0.00526 -0.00035
95 6D+2 0.00184 0.00910 -0.00064 0.00623 0.01274
96 6D-2 0.00319 0.01115 -0.00910 -0.01274 0.00848
97 5 H 1S 0.00130 0.00408 0.00236 -0.00464 -0.00804
98 2S -0.05347 -0.57692 -0.33309 -0.43486 -0.75320
99 3S 0.02571 -1.00050 -0.57764 -0.69300 -1.20030
100 4PX -0.00204 -0.03327 -0.00421 -0.01586 -0.01527
101 4PY 0.00118 0.00421 0.02840 -0.00305 0.01586
102 4PZ 0.04045 -0.00195 -0.00112 -0.01007 -0.01744
103 5PX 0.02779 0.57857 0.14536 0.34647 0.49344
104 5PY -0.01604 -0.14536 -0.41071 -0.09337 -0.34647
105 5PZ -0.49296 -0.01753 -0.01012 0.18233 0.31581
106 6D 0 0.00011 0.01456 0.00840 0.00789 0.01366
107 6D+1 -0.00521 0.00832 0.00254 -0.00035 -0.00567
108 6D-1 0.00301 -0.00254 -0.00539 0.00526 0.00035
109 6D+2 0.00184 -0.00910 -0.00064 0.00623 -0.01274
110 6D-2 -0.00319 0.01115 0.00910 0.01274 0.00848
111 6 H 1S -0.00130 0.00000 0.00471 0.00929 0.00000
112 2S 0.05347 0.00000 -0.66617 0.86972 0.00000
113 3S -0.02571 0.00000 -1.15528 1.38599 0.00000
114 4PX 0.00000 -0.02597 0.00000 0.00000 -0.01221
115 4PY -0.00235 0.00000 0.03570 -0.02442 0.00000
116 4PZ 0.04045 0.00000 0.00225 -0.02013 0.00000
117 5PX 0.00000 0.32679 0.00000 0.00000 0.10666
118 5PY 0.03208 0.00000 -0.66249 0.69347 0.00000
119 5PZ -0.49296 0.00000 0.02024 0.36466 0.00000
120 6D 0 -0.00011 0.00000 0.01681 -0.01577 0.00000
121 6D+1 0.00000 -0.00392 0.00000 0.00000 -0.00506
122 6D-1 0.00602 0.00000 0.00979 0.00587 0.00000
123 6D+2 0.00369 0.00000 0.01640 -0.01583 0.00000
124 6D-2 0.00000 0.00462 0.00000 0.00000 -0.01359
125 7 H 1S -0.00130 -0.00408 -0.00236 -0.00464 -0.00804
126 2S 0.05347 0.57692 0.33309 -0.43486 -0.75320
127 3S -0.02571 1.00050 0.57764 -0.69300 -1.20030
128 4PX -0.00204 -0.03327 -0.00421 0.01586 0.01527
129 4PY 0.00118 0.00421 0.02840 0.00305 -0.01586
130 4PZ 0.04045 -0.00195 -0.00112 0.01007 0.01744
131 5PX 0.02779 0.57857 0.14536 -0.34647 -0.49344
132 5PY -0.01604 -0.14536 -0.41071 0.09337 0.34647
133 5PZ -0.49296 -0.01753 -0.01012 -0.18233 -0.31581
134 6D 0 -0.00011 -0.01456 -0.00840 0.00789 0.01366
135 6D+1 0.00521 -0.00832 -0.00254 -0.00035 -0.00567
136 6D-1 -0.00301 0.00254 0.00539 0.00526 0.00035
137 6D+2 -0.00184 0.00910 0.00064 0.00623 -0.01274
138 6D-2 0.00319 -0.01115 -0.00910 0.01274 0.00848
139 8 H 1S -0.00130 0.00408 -0.00236 -0.00464 0.00804
140 2S 0.05347 -0.57692 0.33309 -0.43486 0.75320
141 3S -0.02571 -1.00050 0.57764 -0.69300 1.20030
142 4PX 0.00204 -0.03327 0.00421 -0.01586 0.01527
143 4PY 0.00118 -0.00421 0.02840 0.00305 0.01586
144 4PZ 0.04045 0.00195 -0.00112 0.01007 -0.01744
145 5PX -0.02779 0.57857 -0.14536 0.34647 -0.49344
146 5PY -0.01604 0.14536 -0.41071 0.09337 -0.34647
147 5PZ -0.49296 0.01753 -0.01012 -0.18233 0.31581
148 6D 0 -0.00011 0.01456 -0.00840 0.00789 -0.01366
149 6D+1 -0.00521 -0.00832 0.00254 0.00035 -0.00567
150 6D-1 -0.00301 -0.00254 0.00539 0.00526 -0.00035
151 6D+2 -0.00184 -0.00910 0.00064 0.00623 0.01274
152 6D-2 -0.00319 -0.01115 0.00910 -0.01274 0.00848
61 62 63 64 65
(EU)--V (EU)--V (A1G)--V (EG)--V (EG)--V
Eigenvalues -- 1.21319 1.21319 1.23651 1.29972 1.29972
1 1 Si 1S 0.00000 0.00000 0.01401 0.00000 0.00000
2 2S 0.00000 0.00000 -0.00544 0.00000 0.00000
3 3S 0.00000 0.00000 0.31715 0.00000 0.00000
4 4S 0.00000 0.00000 0.05361 0.00000 0.00000
5 5S 0.00000 0.00000 1.42898 0.00000 0.00000
6 6PX 0.01064 0.00000 0.00000 -0.00226 0.00000
7 6PY 0.00000 0.01064 0.00000 0.00000 -0.00226
8 6PZ 0.00000 0.00000 -0.02984 0.00000 0.00000
9 7PX -0.97413 0.00000 0.00000 0.19389 0.00000
10 7PY 0.00000 -0.97413 0.00000 0.00000 0.19389
11 7PZ 0.00000 0.00000 0.31872 0.00000 0.00000
12 8PX 0.02639 0.00000 0.00000 -0.01567 0.00000
13 8PY 0.00000 0.02639 0.00000 0.00000 -0.01567
14 8PZ 0.00000 0.00000 -0.01230 0.00000 0.00000
15 9PX -1.09835 0.00000 0.00000 1.25064 0.00000
16 9PY 0.00000 -1.09835 0.00000 0.00000 1.25064
17 9PZ 0.00000 0.00000 0.72794 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.51507 0.00000 0.00000
19 10D+1 -0.39431 0.00000 0.00000 -0.06380 0.00000
20 10D-1 0.00000 -0.39431 0.00000 0.00000 -0.06380
21 10D+2 0.00000 1.55113 0.00000 0.00000 -0.54668
22 10D-2 1.55113 0.00000 0.00000 -0.54668 0.00000
23 11D 0 0.00000 0.00000 0.54176 0.00000 0.00000
24 11D+1 -0.35260 0.00000 0.00000 0.56260 0.00000
25 11D-1 0.00000 -0.35260 0.00000 0.00000 0.56260
26 11D+2 0.00000 -0.63770 0.00000 0.00000 0.55598
27 11D-2 -0.63770 0.00000 0.00000 0.55598 0.00000
28 12F 0 0.00000 0.00000 -0.30270 0.00000 0.00000
29 12F+1 0.07536 0.00000 0.00000 0.09259 0.00000
30 12F-1 0.00000 0.07536 0.00000 0.00000 0.09259
31 12F+2 0.00000 0.19028 0.00000 0.00000 -0.25933
32 12F-2 0.19028 0.00000 0.00000 -0.25933 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.23061 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.01401 0.00000 0.00000
36 2S 0.00000 0.00000 -0.00544 0.00000 0.00000
37 3S 0.00000 0.00000 0.31715 0.00000 0.00000
38 4S 0.00000 0.00000 0.05361 0.00000 0.00000
39 5S 0.00000 0.00000 1.42898 0.00000 0.00000
40 6PX 0.01064 0.00000 0.00000 0.00226 0.00000
41 6PY 0.00000 0.01064 0.00000 0.00000 0.00226
42 6PZ 0.00000 0.00000 0.02984 0.00000 0.00000
43 7PX -0.97413 0.00000 0.00000 -0.19389 0.00000
44 7PY 0.00000 -0.97413 0.00000 0.00000 -0.19389
45 7PZ 0.00000 0.00000 -0.31872 0.00000 0.00000
46 8PX 0.02639 0.00000 0.00000 0.01567 0.00000
47 8PY 0.00000 0.02639 0.00000 0.00000 0.01567
48 8PZ 0.00000 0.00000 0.01230 0.00000 0.00000
49 9PX -1.09835 0.00000 0.00000 -1.25064 0.00000
50 9PY 0.00000 -1.09835 0.00000 0.00000 -1.25064
51 9PZ 0.00000 0.00000 -0.72794 0.00000 0.00000
52 10D 0 0.00000 0.00000 -0.51507 0.00000 0.00000
53 10D+1 0.39431 0.00000 0.00000 -0.06380 0.00000
54 10D-1 0.00000 0.39431 0.00000 0.00000 -0.06380
55 10D+2 0.00000 -1.55113 0.00000 0.00000 -0.54668
56 10D-2 -1.55113 0.00000 0.00000 -0.54668 0.00000
57 11D 0 0.00000 0.00000 0.54176 0.00000 0.00000
58 11D+1 0.35260 0.00000 0.00000 0.56260 0.00000
59 11D-1 0.00000 0.35260 0.00000 0.00000 0.56260
60 11D+2 0.00000 0.63770 0.00000 0.00000 0.55598
61 11D-2 0.63770 0.00000 0.00000 0.55598 0.00000
62 12F 0 0.00000 0.00000 0.30270 0.00000 0.00000
63 12F+1 0.07536 0.00000 0.00000 -0.09259 0.00000
64 12F-1 0.00000 0.07536 0.00000 0.00000 -0.09259
65 12F+2 0.00000 0.19028 0.00000 0.00000 0.25933
66 12F-2 0.19028 0.00000 0.00000 0.25933 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.23061 0.00000 0.00000
69 3 H 1S 0.00000 0.01462 0.01041 0.00000 0.00087
70 2S 0.00000 0.95328 -0.38583 0.00000 -0.36993
71 3S 0.00000 1.25843 -0.47912 0.00000 -0.74738
72 4PX -0.00870 0.00000 0.00000 0.02802 0.00000
73 4PY 0.00000 0.02523 -0.01084 0.00000 -0.00816
74 4PZ 0.00000 0.00577 0.02805 0.00000 0.02678
75 5PX -0.05902 0.00000 0.00000 -0.27561 0.00000
76 5PY 0.00000 -0.53667 0.28629 0.00000 0.16515
77 5PZ 0.00000 -0.25490 -0.30979 0.00000 -0.19679
78 6D 0 0.00000 0.00248 -0.00334 0.00000 -0.00572
79 6D+1 0.00577 0.00000 0.00000 -0.00374 0.00000
80 6D-1 0.00000 0.01464 -0.01115 0.00000 -0.00517
81 6D+2 0.00000 -0.00829 0.00070 0.00000 0.00872
82 6D-2 0.02714 0.00000 0.00000 -0.02548 0.00000
83 4 H 1S -0.01266 -0.00731 0.01041 -0.00075 -0.00043
84 2S -0.82557 -0.47664 -0.38583 0.32037 0.18496
85 3S -1.08984 -0.62922 -0.47912 0.64725 0.37369
86 4PX 0.01675 0.01469 0.00939 0.00089 -0.01567
87 4PY 0.01469 -0.00022 0.00542 -0.01567 0.01898
88 4PZ -0.00499 -0.00288 0.02805 -0.02319 -0.01339
89 5PX -0.41726 -0.20683 -0.24794 0.05496 0.19086
90 5PY -0.20683 -0.17843 -0.14315 0.19086 -0.16542
91 5PZ 0.22075 0.12745 -0.30979 0.17042 0.09839
92 6D 0 -0.00215 -0.00124 -0.00334 0.00496 0.00286
93 6D+1 0.01242 0.00384 0.00966 -0.00481 -0.00062
94 6D-1 0.00384 0.00799 0.00558 -0.00062 -0.00410
95 6D+2 -0.01534 0.01828 -0.00035 0.01481 -0.01693
96 6D-2 0.00057 -0.01534 -0.00061 0.00017 0.01481
97 5 H 1S 0.01266 -0.00731 0.01041 0.00075 -0.00043
98 2S 0.82557 -0.47664 -0.38583 -0.32037 0.18496
99 3S 1.08984 -0.62922 -0.47912 -0.64725 0.37369
100 4PX 0.01675 -0.01469 -0.00939 0.00089 0.01567
101 4PY -0.01469 -0.00022 0.00542 0.01567 0.01898
102 4PZ 0.00499 -0.00288 0.02805 0.02319 -0.01339
103 5PX -0.41726 0.20683 0.24794 0.05496 -0.19086
104 5PY 0.20683 -0.17843 -0.14315 -0.19086 -0.16542
105 5PZ -0.22075 0.12745 -0.30979 -0.17042 0.09839
106 6D 0 0.00215 -0.00124 -0.00334 -0.00496 0.00286
107 6D+1 0.01242 -0.00384 -0.00966 -0.00481 0.00062
108 6D-1 -0.00384 0.00799 0.00558 0.00062 -0.00410
109 6D+2 0.01534 0.01828 -0.00035 -0.01481 -0.01693
110 6D-2 0.00057 0.01534 0.00061 0.00017 -0.01481
111 6 H 1S 0.00000 -0.01462 0.01041 0.00000 0.00087
112 2S 0.00000 -0.95328 -0.38583 0.00000 -0.36993
113 3S 0.00000 -1.25843 -0.47912 0.00000 -0.74738
114 4PX -0.00870 0.00000 0.00000 -0.02802 0.00000
115 4PY 0.00000 0.02523 0.01084 0.00000 0.00816
116 4PZ 0.00000 0.00577 -0.02805 0.00000 -0.02678
117 5PX -0.05902 0.00000 0.00000 0.27561 0.00000
118 5PY 0.00000 -0.53667 -0.28629 0.00000 -0.16515
119 5PZ 0.00000 -0.25490 0.30979 0.00000 0.19679
120 6D 0 0.00000 -0.00248 -0.00334 0.00000 -0.00572
121 6D+1 -0.00577 0.00000 0.00000 -0.00374 0.00000
122 6D-1 0.00000 -0.01464 -0.01115 0.00000 -0.00517
123 6D+2 0.00000 0.00829 0.00070 0.00000 0.00872
124 6D-2 -0.02714 0.00000 0.00000 -0.02548 0.00000
125 7 H 1S -0.01266 0.00731 0.01041 0.00075 -0.00043
126 2S -0.82557 0.47664 -0.38583 -0.32037 0.18496
127 3S -1.08984 0.62922 -0.47912 -0.64725 0.37369
128 4PX 0.01675 -0.01469 0.00939 -0.00089 -0.01567
129 4PY -0.01469 -0.00022 -0.00542 -0.01567 -0.01898
130 4PZ 0.00499 -0.00288 -0.02805 -0.02319 0.01339
131 5PX -0.41726 0.20683 -0.24794 -0.05496 0.19086
132 5PY 0.20683 -0.17843 0.14315 0.19086 0.16542
133 5PZ -0.22075 0.12745 0.30979 0.17042 -0.09839
134 6D 0 -0.00215 0.00124 -0.00334 -0.00496 0.00286
135 6D+1 -0.01242 0.00384 -0.00966 -0.00481 0.00062
136 6D-1 0.00384 -0.00799 0.00558 0.00062 -0.00410
137 6D+2 -0.01534 -0.01828 -0.00035 -0.01481 -0.01693
138 6D-2 -0.00057 -0.01534 0.00061 0.00017 -0.01481
139 8 H 1S 0.01266 0.00731 0.01041 -0.00075 -0.00043
140 2S 0.82557 0.47664 -0.38583 0.32037 0.18496
141 3S 1.08984 0.62922 -0.47912 0.64725 0.37369
142 4PX 0.01675 0.01469 -0.00939 -0.00089 0.01567
143 4PY 0.01469 -0.00022 -0.00542 0.01567 -0.01898
144 4PZ -0.00499 -0.00288 -0.02805 0.02319 0.01339
145 5PX -0.41726 -0.20683 0.24794 -0.05496 -0.19086
146 5PY -0.20683 -0.17843 0.14315 -0.19086 0.16542
147 5PZ 0.22075 0.12745 0.30979 -0.17042 -0.09839
148 6D 0 0.00215 0.00124 -0.00334 0.00496 0.00286
149 6D+1 -0.01242 -0.00384 0.00966 -0.00481 -0.00062
150 6D-1 -0.00384 -0.00799 0.00558 -0.00062 -0.00410
151 6D+2 0.01534 -0.01828 -0.00035 0.01481 -0.01693
152 6D-2 -0.00057 0.01534 -0.00061 0.00017 0.01481
66 67 68 69 70
(EU)--V (EU)--V (A2U)--V (EG)--V (EG)--V
Eigenvalues -- 1.30197 1.30197 1.31455 1.35575 1.35575
1 1 Si 1S 0.00000 0.00000 0.02447 0.00000 0.00000
2 2S 0.00000 0.00000 0.01163 0.00000 0.00000
3 3S 0.00000 0.00000 0.61576 0.00000 0.00000
4 4S 0.00000 0.00000 0.27273 0.00000 0.00000
5 5S 0.00000 0.00000 -1.89384 0.00000 0.00000
6 6PX 0.04001 0.00000 0.00000 0.02478 0.00000
7 6PY 0.00000 -0.04001 0.00000 0.00000 0.02478
8 6PZ 0.00000 0.00000 0.00608 0.00000 0.00000
9 7PX -0.57855 0.00000 0.00000 0.16646 0.00000
10 7PY 0.00000 0.57855 0.00000 0.00000 0.16646
11 7PZ 0.00000 0.00000 1.02503 0.00000 0.00000
12 8PX -0.02030 0.00000 0.00000 -0.03581 0.00000
13 8PY 0.00000 0.02030 0.00000 0.00000 -0.03581
14 8PZ 0.00000 0.00000 -0.04309 0.00000 0.00000
15 9PX -0.43260 0.00000 0.00000 -1.32867 0.00000
16 9PY 0.00000 0.43260 0.00000 0.00000 -1.32867
17 9PZ 0.00000 0.00000 2.44920 0.00000 0.00000
18 10D 0 0.00000 0.00000 -1.74364 0.00000 0.00000
19 10D+1 -0.71694 0.00000 0.00000 1.84922 0.00000
20 10D-1 0.00000 0.71694 0.00000 0.00000 1.84922
21 10D+2 0.00000 0.49613 0.00000 0.00000 0.67731
22 10D-2 -0.49613 0.00000 0.00000 0.67731 0.00000
23 11D 0 0.00000 0.00000 0.63406 0.00000 0.00000
24 11D+1 0.40675 0.00000 0.00000 -0.32979 0.00000
25 11D-1 0.00000 -0.40675 0.00000 0.00000 -0.32979
26 11D+2 0.00000 -0.01581 0.00000 0.00000 -0.26127
27 11D-2 0.01581 0.00000 0.00000 -0.26127 0.00000
28 12F 0 0.00000 0.00000 0.27165 0.00000 0.00000
29 12F+1 0.16364 0.00000 0.00000 0.03322 0.00000
30 12F-1 0.00000 -0.16364 0.00000 0.00000 0.03322
31 12F+2 0.00000 -0.12279 0.00000 0.00000 -0.11842
32 12F-2 0.12279 0.00000 0.00000 -0.11842 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.26345 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 -0.02447 0.00000 0.00000
36 2S 0.00000 0.00000 -0.01163 0.00000 0.00000
37 3S 0.00000 0.00000 -0.61576 0.00000 0.00000
38 4S 0.00000 0.00000 -0.27273 0.00000 0.00000
39 5S 0.00000 0.00000 1.89384 0.00000 0.00000
40 6PX 0.04001 0.00000 0.00000 -0.02478 0.00000
41 6PY 0.00000 -0.04001 0.00000 0.00000 -0.02478
42 6PZ 0.00000 0.00000 0.00608 0.00000 0.00000
43 7PX -0.57855 0.00000 0.00000 -0.16646 0.00000
44 7PY 0.00000 0.57855 0.00000 0.00000 -0.16646
45 7PZ 0.00000 0.00000 1.02503 0.00000 0.00000
46 8PX -0.02030 0.00000 0.00000 0.03581 0.00000
47 8PY 0.00000 0.02030 0.00000 0.00000 0.03581
48 8PZ 0.00000 0.00000 -0.04309 0.00000 0.00000
49 9PX -0.43260 0.00000 0.00000 1.32867 0.00000
50 9PY 0.00000 0.43260 0.00000 0.00000 1.32867
51 9PZ 0.00000 0.00000 2.44920 0.00000 0.00000
52 10D 0 0.00000 0.00000 1.74364 0.00000 0.00000
53 10D+1 0.71694 0.00000 0.00000 1.84922 0.00000
54 10D-1 0.00000 -0.71694 0.00000 0.00000 1.84922
55 10D+2 0.00000 -0.49613 0.00000 0.00000 0.67731
56 10D-2 0.49613 0.00000 0.00000 0.67731 0.00000
57 11D 0 0.00000 0.00000 -0.63406 0.00000 0.00000
58 11D+1 -0.40675 0.00000 0.00000 -0.32979 0.00000
59 11D-1 0.00000 0.40675 0.00000 0.00000 -0.32979
60 11D+2 0.00000 0.01581 0.00000 0.00000 -0.26127
61 11D-2 -0.01581 0.00000 0.00000 -0.26127 0.00000
62 12F 0 0.00000 0.00000 0.27165 0.00000 0.00000
63 12F+1 0.16364 0.00000 0.00000 -0.03322 0.00000
64 12F-1 0.00000 -0.16364 0.00000 0.00000 -0.03322
65 12F+2 0.00000 -0.12279 0.00000 0.00000 0.11842
66 12F-2 0.12279 0.00000 0.00000 0.11842 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 -0.26345 0.00000 0.00000
69 3 H 1S 0.00000 0.00046 -0.02008 0.00000 0.01679
70 2S 0.00000 -0.18198 -0.27649 0.00000 -0.27952
71 3S 0.00000 -0.41792 -0.66377 0.00000 0.53551
72 4PX -0.04779 0.00000 0.00000 0.02660 0.00000
73 4PY 0.00000 -0.01439 -0.02582 0.00000 -0.01743
74 4PZ 0.00000 0.00459 -0.00632 0.00000 0.05175
75 5PX 0.72335 0.00000 0.00000 -0.45158 0.00000
76 5PY 0.00000 0.29242 0.39642 0.00000 0.37752
77 5PZ 0.00000 -0.16365 0.19854 0.00000 -0.82633
78 6D 0 0.00000 -0.00647 -0.00669 0.00000 0.00933
79 6D+1 0.00513 0.00000 0.00000 0.01485 0.00000
80 6D-1 0.00000 0.00829 -0.01494 0.00000 0.00883
81 6D+2 0.00000 0.00829 -0.00823 0.00000 0.01334
82 6D-2 0.00121 0.00000 0.00000 -0.00223 0.00000
83 4 H 1S 0.00039 -0.00023 -0.02008 -0.01454 -0.00840
84 2S -0.15760 0.09099 -0.27649 0.24207 0.13976
85 3S -0.36193 0.20896 -0.66377 -0.46377 -0.26776
86 4PX -0.00115 -0.02692 0.02236 -0.00642 -0.01906
87 4PY 0.02692 0.03224 0.01291 -0.01906 0.01560
88 4PZ 0.00397 -0.00229 -0.00632 -0.04481 -0.02587
89 5PX -0.03848 0.43984 -0.34331 0.17024 0.35901
90 5PY -0.43984 -0.46941 -0.19821 0.35901 -0.24431
91 5PZ -0.14172 0.08182 0.19854 0.71562 0.41316
92 6D 0 -0.00560 0.00323 -0.00669 -0.00808 -0.00467
93 6D+1 -0.00494 0.00581 0.01294 0.01033 -0.00261
94 6D-1 -0.00581 -0.00178 0.00747 -0.00261 0.01335
95 6D+2 -0.00411 0.00116 0.00412 0.00674 0.00166
96 6D-2 -0.00591 0.00411 0.00713 0.00945 0.00674
97 5 H 1S -0.00039 -0.00023 -0.02008 0.01454 -0.00840
98 2S 0.15760 0.09099 -0.27649 -0.24207 0.13976
99 3S 0.36193 0.20896 -0.66377 0.46377 -0.26776
100 4PX -0.00115 0.02692 -0.02236 -0.00642 0.01906
101 4PY -0.02692 0.03224 0.01291 0.01906 0.01560
102 4PZ -0.00397 -0.00229 -0.00632 0.04481 -0.02587
103 5PX -0.03848 -0.43984 0.34331 0.17024 -0.35901
104 5PY 0.43984 -0.46941 -0.19821 -0.35901 -0.24431
105 5PZ 0.14172 0.08182 0.19854 -0.71562 0.41316
106 6D 0 0.00560 0.00323 -0.00669 0.00808 -0.00467
107 6D+1 -0.00494 -0.00581 -0.01294 0.01033 0.00261
108 6D-1 0.00581 -0.00178 0.00747 0.00261 0.01335
109 6D+2 0.00411 0.00116 0.00412 -0.00674 0.00166
110 6D-2 -0.00591 -0.00411 -0.00713 0.00945 -0.00674
111 6 H 1S 0.00000 -0.00046 0.02008 0.00000 0.01679
112 2S 0.00000 0.18198 0.27649 0.00000 -0.27952
113 3S 0.00000 0.41792 0.66377 0.00000 0.53551
114 4PX -0.04779 0.00000 0.00000 -0.02660 0.00000
115 4PY 0.00000 -0.01439 -0.02582 0.00000 0.01743
116 4PZ 0.00000 0.00459 -0.00632 0.00000 -0.05175
117 5PX 0.72335 0.00000 0.00000 0.45158 0.00000
118 5PY 0.00000 0.29242 0.39642 0.00000 -0.37752
119 5PZ 0.00000 -0.16365 0.19854 0.00000 0.82633
120 6D 0 0.00000 0.00647 0.00669 0.00000 0.00933
121 6D+1 -0.00513 0.00000 0.00000 0.01485 0.00000
122 6D-1 0.00000 -0.00829 0.01494 0.00000 0.00883
123 6D+2 0.00000 -0.00829 0.00823 0.00000 0.01334
124 6D-2 -0.00121 0.00000 0.00000 -0.00223 0.00000
125 7 H 1S 0.00039 0.00023 0.02008 0.01454 -0.00840
126 2S -0.15760 -0.09099 0.27649 -0.24207 0.13976
127 3S -0.36193 -0.20896 0.66377 0.46377 -0.26776
128 4PX -0.00115 0.02692 -0.02236 0.00642 -0.01906
129 4PY -0.02692 0.03224 0.01291 -0.01906 -0.01560
130 4PZ -0.00397 -0.00229 -0.00632 -0.04481 0.02587
131 5PX -0.03848 -0.43984 0.34331 -0.17024 0.35901
132 5PY 0.43984 -0.46941 -0.19821 0.35901 0.24431
133 5PZ 0.14172 0.08182 0.19854 0.71562 -0.41316
134 6D 0 -0.00560 -0.00323 0.00669 0.00808 -0.00467
135 6D+1 0.00494 0.00581 0.01294 0.01033 0.00261
136 6D-1 -0.00581 0.00178 -0.00747 0.00261 0.01335
137 6D+2 -0.00411 -0.00116 -0.00412 -0.00674 0.00166
138 6D-2 0.00591 0.00411 0.00713 0.00945 -0.00674
139 8 H 1S -0.00039 0.00023 0.02008 -0.01454 -0.00840
140 2S 0.15760 -0.09099 0.27649 0.24207 0.13976
141 3S 0.36193 -0.20896 0.66377 -0.46377 -0.26776
142 4PX -0.00115 -0.02692 0.02236 0.00642 0.01906
143 4PY 0.02692 0.03224 0.01291 0.01906 -0.01560
144 4PZ 0.00397 -0.00229 -0.00632 0.04481 0.02587
145 5PX -0.03848 0.43984 -0.34331 -0.17024 -0.35901
146 5PY -0.43984 -0.46941 -0.19821 -0.35901 0.24431
147 5PZ -0.14172 0.08182 0.19854 -0.71562 -0.41316
148 6D 0 0.00560 -0.00323 0.00669 -0.00808 -0.00467
149 6D+1 0.00494 -0.00581 -0.01294 0.01033 -0.00261
150 6D-1 0.00581 0.00178 -0.00747 -0.00261 0.01335
151 6D+2 0.00411 -0.00116 -0.00412 0.00674 0.00166
152 6D-2 0.00591 -0.00411 -0.00713 0.00945 0.00674
71 72 73 74 75
(A1G)--V (A2U)--V (EG)--V (EG)--V (A1U)--V
Eigenvalues -- 1.43230 1.47254 1.49041 1.49041 1.49679
1 1 Si 1S 0.02077 0.00320 0.00000 0.00000 0.00000
2 2S 0.15479 -0.11916 0.00000 0.00000 0.00000
3 3S 0.80805 -0.20293 0.00000 0.00000 0.00000
4 4S 0.00378 -0.13913 0.00000 0.00000 0.00000
5 5S 0.39560 2.22213 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00160 0.00000
7 6PY 0.00000 0.00000 0.00160 0.00000 0.00000
8 6PZ -0.02122 0.04732 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.10620 0.00000
10 7PY 0.00000 0.00000 0.10620 0.00000 0.00000
11 7PZ 0.19025 -0.03271 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00116 0.00000
13 8PY 0.00000 0.00000 0.00116 0.00000 0.00000
14 8PZ 0.03688 -0.04957 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.30638 0.00000
16 9PY 0.00000 0.00000 -0.30638 0.00000 0.00000
17 9PZ 0.25961 -0.56242 0.00000 0.00000 0.00000
18 10D 0 -0.03389 -0.45799 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 -0.52778 0.00000
20 10D-1 0.00000 0.00000 -0.52778 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.81772 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.81772 0.00000
23 11D 0 0.05307 0.20285 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.18669 0.00000
25 11D-1 0.00000 0.00000 0.18669 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.02912 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 -0.02912 0.00000
28 12F 0 0.24331 -0.35986 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.12580 0.00000
30 12F-1 0.00000 0.00000 -0.12580 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.86028 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.86028 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 1.01130
34 12F-3 0.48804 -0.90309 0.00000 0.00000 0.00000
35 2 Si 1S 0.02077 -0.00320 0.00000 0.00000 0.00000
36 2S 0.15479 0.11916 0.00000 0.00000 0.00000
37 3S 0.80805 0.20293 0.00000 0.00000 0.00000
38 4S 0.00378 0.13913 0.00000 0.00000 0.00000
39 5S 0.39560 -2.22213 0.00000 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.00160 0.00000
41 6PY 0.00000 0.00000 -0.00160 0.00000 0.00000
42 6PZ 0.02122 0.04732 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 -0.10620 0.00000
44 7PY 0.00000 0.00000 -0.10620 0.00000 0.00000
45 7PZ -0.19025 -0.03271 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 -0.00116 0.00000
47 8PY 0.00000 0.00000 -0.00116 0.00000 0.00000
48 8PZ -0.03688 -0.04957 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.30638 0.00000
50 9PY 0.00000 0.00000 0.30638 0.00000 0.00000
51 9PZ -0.25961 -0.56242 0.00000 0.00000 0.00000
52 10D 0 -0.03389 0.45799 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 -0.52778 0.00000
54 10D-1 0.00000 0.00000 -0.52778 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.81772 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.81772 0.00000
57 11D 0 0.05307 -0.20285 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.18669 0.00000
59 11D-1 0.00000 0.00000 0.18669 0.00000 0.00000
60 11D+2 0.00000 0.00000 -0.02912 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 -0.02912 0.00000
62 12F 0 -0.24331 -0.35986 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.12580 0.00000
64 12F-1 0.00000 0.00000 0.12580 0.00000 0.00000
65 12F+2 0.00000 0.00000 -0.86028 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 -0.86028 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 1.01130
68 12F-3 -0.48804 -0.90309 0.00000 0.00000 0.00000
69 3 H 1S -0.11227 0.08068 -0.08130 0.00000 0.00000
70 2S 0.24249 -0.78143 0.79216 0.00000 0.00000
71 3S -0.46737 -0.02725 0.05651 0.00000 0.00000
72 4PX 0.00000 0.00000 0.00000 0.04459 -0.03963
73 4PY -0.04670 0.03792 -0.02296 0.00000 0.00000
74 4PZ -0.00483 -0.00443 -0.02946 0.00000 0.00000
75 5PX 0.00000 0.00000 0.00000 -0.61295 0.50743
76 5PY 0.47253 -0.13967 0.07378 0.00000 0.00000
77 5PZ 0.00077 0.26413 0.29883 0.00000 0.00000
78 6D 0 -0.00516 0.00705 -0.02682 0.00000 0.00000
79 6D+1 0.00000 0.00000 0.00000 0.00749 0.00137
80 6D-1 0.00763 -0.02192 -0.00960 0.00000 0.00000
81 6D+2 -0.00488 0.01517 -0.01290 0.00000 0.00000
82 6D-2 0.00000 0.00000 0.00000 0.00996 -0.03735
83 4 H 1S -0.11227 0.08068 0.04065 0.07040 0.00000
84 2S 0.24249 -0.78143 -0.39608 -0.68603 0.00000
85 3S -0.46737 -0.02725 -0.02825 -0.04894 0.00000
86 4PX 0.04045 -0.03284 -0.02925 -0.00607 0.01981
87 4PY 0.02335 -0.01896 0.02770 -0.02925 -0.03432
88 4PZ -0.00483 -0.00443 0.01473 0.02551 0.00000
89 5PX -0.40923 0.12096 0.29736 -0.09790 -0.25371
90 5PY -0.23627 0.06983 -0.44126 0.29736 0.43945
91 5PZ 0.00077 0.26413 -0.14942 -0.25880 0.00000
92 6D 0 -0.00516 0.00705 0.01341 0.02323 0.00000
93 6D+1 -0.00661 0.01899 -0.00740 -0.00533 -0.00068
94 6D-1 -0.00381 0.01096 0.00322 -0.00740 0.00118
95 6D+2 0.00244 -0.00758 0.00425 -0.00990 -0.03234
96 6D-2 0.00423 -0.01314 -0.00990 -0.00718 0.01867
97 5 H 1S -0.11227 0.08068 0.04065 -0.07040 0.00000
98 2S 0.24249 -0.78143 -0.39608 0.68603 0.00000
99 3S -0.46737 -0.02725 -0.02825 0.04894 0.00000
100 4PX -0.04045 0.03284 0.02925 -0.00607 0.01981
101 4PY 0.02335 -0.01896 0.02770 0.02925 0.03432
102 4PZ -0.00483 -0.00443 0.01473 -0.02551 0.00000
103 5PX 0.40923 -0.12096 -0.29736 -0.09790 -0.25371
104 5PY -0.23627 0.06983 -0.44126 -0.29736 -0.43945
105 5PZ 0.00077 0.26413 -0.14942 0.25880 0.00000
106 6D 0 -0.00516 0.00705 0.01341 -0.02323 0.00000
107 6D+1 0.00661 -0.01899 0.00740 -0.00533 -0.00068
108 6D-1 -0.00381 0.01096 0.00322 0.00740 -0.00118
109 6D+2 0.00244 -0.00758 0.00425 0.00990 0.03234
110 6D-2 -0.00423 0.01314 0.00990 -0.00718 0.01867
111 6 H 1S -0.11227 -0.08068 -0.08130 0.00000 0.00000
112 2S 0.24249 0.78143 0.79216 0.00000 0.00000
113 3S -0.46737 0.02725 0.05651 0.00000 0.00000
114 4PX 0.00000 0.00000 0.00000 -0.04459 -0.03963
115 4PY 0.04670 0.03792 0.02296 0.00000 0.00000
116 4PZ 0.00483 -0.00443 0.02946 0.00000 0.00000
117 5PX 0.00000 0.00000 0.00000 0.61295 0.50743
118 5PY -0.47253 -0.13967 -0.07378 0.00000 0.00000
119 5PZ -0.00077 0.26413 -0.29883 0.00000 0.00000
120 6D 0 -0.00516 -0.00705 -0.02682 0.00000 0.00000
121 6D+1 0.00000 0.00000 0.00000 0.00749 -0.00137
122 6D-1 0.00763 0.02192 -0.00960 0.00000 0.00000
123 6D+2 -0.00488 -0.01517 -0.01290 0.00000 0.00000
124 6D-2 0.00000 0.00000 0.00000 0.00996 0.03735
125 7 H 1S -0.11227 -0.08068 0.04065 -0.07040 0.00000
126 2S 0.24249 0.78143 -0.39608 0.68603 0.00000
127 3S -0.46737 0.02725 -0.02825 0.04894 0.00000
128 4PX 0.04045 0.03284 -0.02925 0.00607 0.01981
129 4PY -0.02335 -0.01896 -0.02770 -0.02925 0.03432
130 4PZ 0.00483 -0.00443 -0.01473 0.02551 0.00000
131 5PX -0.40923 -0.12096 0.29736 0.09790 -0.25371
132 5PY 0.23627 0.06983 0.44126 0.29736 -0.43945
133 5PZ -0.00077 0.26413 0.14942 -0.25880 0.00000
134 6D 0 -0.00516 -0.00705 0.01341 -0.02323 0.00000
135 6D+1 0.00661 0.01899 0.00740 -0.00533 0.00068
136 6D-1 -0.00381 -0.01096 0.00322 0.00740 0.00118
137 6D+2 0.00244 0.00758 0.00425 0.00990 -0.03234
138 6D-2 -0.00423 -0.01314 0.00990 -0.00718 -0.01867
139 8 H 1S -0.11227 -0.08068 0.04065 0.07040 0.00000
140 2S 0.24249 0.78143 -0.39608 -0.68603 0.00000
141 3S -0.46737 0.02725 -0.02825 -0.04894 0.00000
142 4PX -0.04045 -0.03284 0.02925 0.00607 0.01981
143 4PY -0.02335 -0.01896 -0.02770 0.02925 -0.03432
144 4PZ 0.00483 -0.00443 -0.01473 -0.02551 0.00000
145 5PX 0.40923 0.12096 -0.29736 0.09790 -0.25371
146 5PY 0.23627 0.06983 0.44126 -0.29736 0.43945
147 5PZ -0.00077 0.26413 0.14942 0.25880 0.00000
148 6D 0 -0.00516 -0.00705 0.01341 0.02323 0.00000
149 6D+1 -0.00661 -0.01899 -0.00740 -0.00533 0.00068
150 6D-1 -0.00381 -0.01096 0.00322 -0.00740 -0.00118
151 6D+2 0.00244 0.00758 0.00425 -0.00990 0.03234
152 6D-2 0.00423 0.01314 -0.00990 -0.00718 -0.01867
76 77 78 79 80
(EU)--V (EU)--V (A2U)--V (A1G)--V (A2G)--V
Eigenvalues -- 1.56583 1.56583 1.62226 1.62703 1.64101
1 1 Si 1S 0.00000 0.00000 0.05791 0.06219 0.00000
2 2S 0.00000 0.00000 -0.11109 -0.10477 0.00000
3 3S 0.00000 0.00000 1.13840 1.29070 0.00000
4 4S 0.00000 0.00000 0.18287 0.50972 0.00000
5 5S 0.00000 0.00000 5.27153 2.58316 0.00000
6 6PX 0.00000 0.06457 0.00000 0.00000 0.00000
7 6PY 0.06457 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.01386 -0.05438 0.00000
9 7PX 0.00000 -0.52190 0.00000 0.00000 0.00000
10 7PY -0.52190 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.28832 0.36320 0.00000
12 8PX 0.00000 -0.07071 0.00000 0.00000 0.00000
13 8PY -0.07071 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00395 0.08643 0.00000
15 9PX 0.00000 -0.76467 0.00000 0.00000 0.00000
16 9PY -0.76467 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -1.12660 0.80295 0.00000
18 10D 0 0.00000 0.00000 0.70413 -1.10772 0.00000
19 10D+1 0.00000 -0.37576 0.00000 0.00000 0.00000
20 10D-1 -0.37576 0.00000 0.00000 0.00000 0.00000
21 10D+2 1.58479 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 1.58479 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.28640 -0.07937 0.00000
24 11D+1 0.00000 0.36491 0.00000 0.00000 0.00000
25 11D-1 0.36491 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.06535 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 -0.06535 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 -1.05586 -0.05334 0.00000
29 12F+1 0.00000 0.54593 0.00000 0.00000 0.00000
30 12F-1 0.54593 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.47015 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.47015 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 1.05947
34 12F-3 0.00000 0.00000 -0.51327 -1.02001 0.00000
35 2 Si 1S 0.00000 0.00000 -0.05791 0.06219 0.00000
36 2S 0.00000 0.00000 0.11109 -0.10477 0.00000
37 3S 0.00000 0.00000 -1.13840 1.29070 0.00000
38 4S 0.00000 0.00000 -0.18287 0.50972 0.00000
39 5S 0.00000 0.00000 -5.27153 2.58316 0.00000
40 6PX 0.00000 0.06457 0.00000 0.00000 0.00000
41 6PY 0.06457 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.01386 0.05438 0.00000
43 7PX 0.00000 -0.52190 0.00000 0.00000 0.00000
44 7PY -0.52190 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.28832 -0.36320 0.00000
46 8PX 0.00000 -0.07071 0.00000 0.00000 0.00000
47 8PY -0.07071 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00395 -0.08643 0.00000
49 9PX 0.00000 -0.76467 0.00000 0.00000 0.00000
50 9PY -0.76467 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 -1.12660 -0.80295 0.00000
52 10D 0 0.00000 0.00000 -0.70413 -1.10772 0.00000
53 10D+1 0.00000 0.37576 0.00000 0.00000 0.00000
54 10D-1 0.37576 0.00000 0.00000 0.00000 0.00000
55 10D+2 -1.58479 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 -1.58479 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.28640 -0.07937 0.00000
58 11D+1 0.00000 -0.36491 0.00000 0.00000 0.00000
59 11D-1 -0.36491 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.06535 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.06535 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 -1.05586 0.05334 0.00000
63 12F+1 0.00000 0.54593 0.00000 0.00000 0.00000
64 12F-1 0.54593 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.47015 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.47015 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 -1.05947
68 12F-3 0.00000 0.00000 -0.51327 1.02001 0.00000
69 3 H 1S -0.02396 0.00000 -0.01162 0.00561 0.00000
70 2S 1.12397 0.00000 -1.02486 -1.07654 0.00000
71 3S 0.60363 0.00000 -0.81215 -0.91924 0.00000
72 4PX 0.00000 0.03845 0.00000 0.00000 -0.04393
73 4PY -0.01558 0.00000 -0.03611 -0.02823 0.00000
74 4PZ 0.03397 0.00000 -0.00089 -0.03242 0.00000
75 5PX 0.00000 -0.65405 0.00000 0.00000 0.50829
76 5PY -0.00574 0.00000 0.86858 0.63355 0.00000
77 5PZ -0.46512 0.00000 0.08422 0.56875 0.00000
78 6D 0 -0.00808 0.00000 -0.00229 0.00351 0.00000
79 6D+1 0.00000 0.01990 0.00000 0.00000 0.01192
80 6D-1 -0.00244 0.00000 -0.01145 -0.01669 0.00000
81 6D+2 -0.00643 0.00000 0.02417 0.00013 0.00000
82 6D-2 0.00000 -0.00109 0.00000 0.00000 -0.02692
83 4 H 1S 0.01198 0.02075 -0.01162 0.00561 0.00000
84 2S -0.56199 -0.97339 -1.02486 -1.07654 0.00000
85 3S -0.30182 -0.52276 -0.81215 -0.91924 0.00000
86 4PX -0.02340 -0.00208 0.03128 0.02445 0.02197
87 4PY 0.02494 -0.02340 0.01806 0.01411 -0.03805
88 4PZ -0.01698 -0.02942 -0.00089 -0.03242 0.00000
89 5PX 0.28072 -0.16782 -0.75221 -0.54867 -0.25415
90 5PY -0.49197 0.28072 -0.43429 -0.31677 0.44019
91 5PZ 0.23256 0.40280 0.08422 0.56875 0.00000
92 6D 0 0.00404 0.00700 -0.00229 0.00351 0.00000
93 6D+1 -0.00967 0.00315 0.00991 0.01446 -0.00596
94 6D-1 0.01432 -0.00967 0.00572 0.00835 0.01033
95 6D+2 -0.00242 -0.00232 -0.01208 -0.00006 -0.02332
96 6D-2 -0.00232 -0.00510 -0.02093 -0.00011 0.01346
97 5 H 1S 0.01198 -0.02075 -0.01162 0.00561 0.00000
98 2S -0.56199 0.97339 -1.02486 -1.07654 0.00000
99 3S -0.30182 0.52276 -0.81215 -0.91924 0.00000
100 4PX 0.02340 -0.00208 -0.03128 -0.02445 0.02197
101 4PY 0.02494 0.02340 0.01806 0.01411 0.03805
102 4PZ -0.01698 0.02942 -0.00089 -0.03242 0.00000
103 5PX -0.28072 -0.16782 0.75221 0.54867 -0.25415
104 5PY -0.49197 -0.28072 -0.43429 -0.31677 -0.44019
105 5PZ 0.23256 -0.40280 0.08422 0.56875 0.00000
106 6D 0 0.00404 -0.00700 -0.00229 0.00351 0.00000
107 6D+1 0.00967 0.00315 -0.00991 -0.01446 -0.00596
108 6D-1 0.01432 0.00967 0.00572 0.00835 -0.01033
109 6D+2 -0.00242 0.00232 -0.01208 -0.00006 0.02332
110 6D-2 0.00232 -0.00510 0.02093 0.00011 0.01346
111 6 H 1S 0.02396 0.00000 0.01162 0.00561 0.00000
112 2S -1.12397 0.00000 1.02486 -1.07654 0.00000
113 3S -0.60363 0.00000 0.81215 -0.91924 0.00000
114 4PX 0.00000 0.03845 0.00000 0.00000 0.04393
115 4PY -0.01558 0.00000 -0.03611 0.02823 0.00000
116 4PZ 0.03397 0.00000 -0.00089 0.03242 0.00000
117 5PX 0.00000 -0.65405 0.00000 0.00000 -0.50829
118 5PY -0.00574 0.00000 0.86858 -0.63355 0.00000
119 5PZ -0.46512 0.00000 0.08422 -0.56875 0.00000
120 6D 0 0.00808 0.00000 0.00229 0.00351 0.00000
121 6D+1 0.00000 -0.01990 0.00000 0.00000 0.01192
122 6D-1 0.00244 0.00000 0.01145 -0.01669 0.00000
123 6D+2 0.00643 0.00000 -0.02417 0.00013 0.00000
124 6D-2 0.00000 0.00109 0.00000 0.00000 -0.02692
125 7 H 1S -0.01198 0.02075 0.01162 0.00561 0.00000
126 2S 0.56199 -0.97339 1.02486 -1.07654 0.00000
127 3S 0.30182 -0.52276 0.81215 -0.91924 0.00000
128 4PX 0.02340 -0.00208 -0.03128 0.02445 -0.02197
129 4PY 0.02494 0.02340 0.01806 -0.01411 -0.03805
130 4PZ -0.01698 0.02942 -0.00089 0.03242 0.00000
131 5PX -0.28072 -0.16782 0.75221 -0.54867 0.25415
132 5PY -0.49197 -0.28072 -0.43429 0.31677 0.44019
133 5PZ 0.23256 -0.40280 0.08422 -0.56875 0.00000
134 6D 0 -0.00404 0.00700 0.00229 0.00351 0.00000
135 6D+1 -0.00967 -0.00315 0.00991 -0.01446 -0.00596
136 6D-1 -0.01432 -0.00967 -0.00572 0.00835 -0.01033
137 6D+2 0.00242 -0.00232 0.01208 -0.00006 0.02332
138 6D-2 -0.00232 0.00510 -0.02093 0.00011 0.01346
139 8 H 1S -0.01198 -0.02075 0.01162 0.00561 0.00000
140 2S 0.56199 0.97339 1.02486 -1.07654 0.00000
141 3S 0.30182 0.52276 0.81215 -0.91924 0.00000
142 4PX -0.02340 -0.00208 0.03128 -0.02445 -0.02197
143 4PY 0.02494 -0.02340 0.01806 -0.01411 0.03805
144 4PZ -0.01698 -0.02942 -0.00089 0.03242 0.00000
145 5PX 0.28072 -0.16782 -0.75221 0.54867 0.25415
146 5PY -0.49197 0.28072 -0.43429 0.31677 -0.44019
147 5PZ 0.23256 0.40280 0.08422 -0.56875 0.00000
148 6D 0 -0.00404 -0.00700 0.00229 0.00351 0.00000
149 6D+1 0.00967 -0.00315 -0.00991 0.01446 -0.00596
150 6D-1 -0.01432 0.00967 -0.00572 0.00835 0.01033
151 6D+2 0.00242 0.00232 0.01208 -0.00006 -0.02332
152 6D-2 0.00232 0.00510 0.02093 -0.00011 0.01346
81 82 83 84 85
(EU)--V (EU)--V (EG)--V (EG)--V (A2U)--V
Eigenvalues -- 1.69450 1.69450 1.71172 1.71172 1.76971
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.01781
2 2S 0.00000 0.00000 0.00000 0.00000 0.03691
3 3S 0.00000 0.00000 0.00000 0.00000 0.53310
4 4S 0.00000 0.00000 0.00000 0.00000 0.03027
5 5S 0.00000 0.00000 0.00000 0.00000 1.63555
6 6PX 0.00000 -0.00187 -0.09587 0.00000 0.00000
7 6PY -0.00187 0.00000 0.00000 -0.09587 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11810
9 7PX 0.00000 0.61090 0.88075 0.00000 0.00000
10 7PY 0.61090 0.00000 0.00000 0.88075 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.90941
12 8PX 0.00000 -0.00715 0.14451 0.00000 0.00000
13 8PY -0.00715 0.00000 0.00000 0.14451 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.16343
15 9PX 0.00000 0.24030 0.60898 0.00000 0.00000
16 9PY 0.24030 0.00000 0.00000 0.60898 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.07108
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.67469
19 10D+1 0.00000 -0.25392 -0.50839 0.00000 0.00000
20 10D-1 -0.25392 0.00000 0.00000 -0.50839 0.00000
21 10D+2 -0.04305 0.00000 0.00000 -0.12192 0.00000
22 10D-2 0.00000 -0.04305 -0.12192 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.72805
24 11D+1 0.00000 0.13773 0.34340 0.00000 0.00000
25 11D-1 0.13773 0.00000 0.00000 0.34340 0.00000
26 11D+2 -0.31622 0.00000 0.00000 -0.45194 0.00000
27 11D-2 0.00000 -0.31622 -0.45194 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.40723
29 12F+1 0.00000 -0.45941 0.86667 0.00000 0.00000
30 12F-1 -0.45941 0.00000 0.00000 0.86667 0.00000
31 12F+2 0.71197 0.00000 0.00000 -0.21454 0.00000
32 12F-2 0.00000 0.71197 -0.21454 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.67978
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.01781
36 2S 0.00000 0.00000 0.00000 0.00000 -0.03691
37 3S 0.00000 0.00000 0.00000 0.00000 -0.53310
38 4S 0.00000 0.00000 0.00000 0.00000 -0.03027
39 5S 0.00000 0.00000 0.00000 0.00000 -1.63555
40 6PX 0.00000 -0.00187 0.09587 0.00000 0.00000
41 6PY -0.00187 0.00000 0.00000 0.09587 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11810
43 7PX 0.00000 0.61090 -0.88075 0.00000 0.00000
44 7PY 0.61090 0.00000 0.00000 -0.88075 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.90941
46 8PX 0.00000 -0.00715 -0.14451 0.00000 0.00000
47 8PY -0.00715 0.00000 0.00000 -0.14451 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.16343
49 9PX 0.00000 0.24030 -0.60898 0.00000 0.00000
50 9PY 0.24030 0.00000 0.00000 -0.60898 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.07108
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.67469
53 10D+1 0.00000 0.25392 -0.50839 0.00000 0.00000
54 10D-1 0.25392 0.00000 0.00000 -0.50839 0.00000
55 10D+2 0.04305 0.00000 0.00000 -0.12192 0.00000
56 10D-2 0.00000 0.04305 -0.12192 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.72805
58 11D+1 0.00000 -0.13773 0.34340 0.00000 0.00000
59 11D-1 -0.13773 0.00000 0.00000 0.34340 0.00000
60 11D+2 0.31622 0.00000 0.00000 -0.45194 0.00000
61 11D-2 0.00000 0.31622 -0.45194 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.40723
63 12F+1 0.00000 -0.45941 -0.86667 0.00000 0.00000
64 12F-1 -0.45941 0.00000 0.00000 -0.86667 0.00000
65 12F+2 0.71197 0.00000 0.00000 0.21454 0.00000
66 12F-2 0.00000 0.71197 0.21454 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 -0.67978
69 3 H 1S -0.13102 0.00000 0.00000 -0.09209 -0.05099
70 2S 0.08284 0.00000 0.00000 -0.34333 -0.66621
71 3S -0.56123 0.00000 0.00000 -0.54487 -0.49755
72 4PX 0.00000 0.01705 -0.01152 0.00000 0.00000
73 4PY -0.02541 0.00000 0.00000 -0.07083 -0.02757
74 4PZ -0.05707 0.00000 0.00000 -0.00016 -0.03814
75 5PX 0.00000 -0.20992 0.10715 0.00000 0.00000
76 5PY 0.29329 0.00000 0.00000 0.77175 0.43085
77 5PZ 0.74263 0.00000 0.00000 0.06342 0.51816
78 6D 0 0.00057 0.00000 0.00000 0.03231 0.01402
79 6D+1 0.00000 0.01508 0.00776 0.00000 0.00000
80 6D-1 -0.00686 0.00000 0.00000 0.00684 -0.00450
81 6D+2 0.00540 0.00000 0.00000 -0.00584 0.00096
82 6D-2 0.00000 0.00760 -0.00869 0.00000 0.00000
83 4 H 1S 0.06551 0.11346 0.07975 0.04605 -0.05099
84 2S -0.04142 -0.07174 0.29733 0.17166 -0.66621
85 3S 0.28061 0.48604 0.47187 0.27244 -0.49755
86 4PX -0.01839 -0.01480 -0.05601 -0.02568 0.02388
87 4PY 0.00644 -0.01839 -0.02568 -0.02635 0.01379
88 4PZ 0.02854 0.04943 0.00013 0.00008 -0.03814
89 5PX 0.21790 0.16749 0.60560 0.28778 -0.37313
90 5PY -0.08411 0.21790 0.28778 0.27330 -0.21543
91 5PZ -0.37132 -0.64314 -0.05493 -0.03171 0.51816
92 6D 0 -0.00028 -0.00049 -0.02798 -0.01616 0.01402
93 6D+1 -0.00950 -0.00138 0.00707 -0.00040 0.00390
94 6D-1 0.00959 -0.00950 -0.00040 0.00753 0.00225
95 6D+2 0.00705 -0.00095 0.00124 -0.00798 -0.00048
96 6D-2 -0.00095 0.00595 -0.00655 0.00124 -0.00083
97 5 H 1S 0.06551 -0.11346 -0.07975 0.04605 -0.05099
98 2S -0.04142 0.07174 -0.29733 0.17166 -0.66621
99 3S 0.28061 -0.48604 -0.47187 0.27244 -0.49755
100 4PX 0.01839 -0.01480 -0.05601 0.02568 -0.02388
101 4PY 0.00644 0.01839 0.02568 -0.02635 0.01379
102 4PZ 0.02854 -0.04943 -0.00013 0.00008 -0.03814
103 5PX -0.21790 0.16749 0.60560 -0.28778 0.37313
104 5PY -0.08411 -0.21790 -0.28778 0.27330 -0.21543
105 5PZ -0.37132 0.64314 0.05493 -0.03171 0.51816
106 6D 0 -0.00028 0.00049 0.02798 -0.01616 0.01402
107 6D+1 0.00950 -0.00138 0.00707 0.00040 -0.00390
108 6D-1 0.00959 0.00950 0.00040 0.00753 0.00225
109 6D+2 0.00705 0.00095 -0.00124 -0.00798 -0.00048
110 6D-2 0.00095 0.00595 -0.00655 -0.00124 0.00083
111 6 H 1S 0.13102 0.00000 0.00000 -0.09209 0.05099
112 2S -0.08284 0.00000 0.00000 -0.34333 0.66621
113 3S 0.56123 0.00000 0.00000 -0.54487 0.49755
114 4PX 0.00000 0.01705 0.01152 0.00000 0.00000
115 4PY -0.02541 0.00000 0.00000 0.07083 -0.02757
116 4PZ -0.05707 0.00000 0.00000 0.00016 -0.03814
117 5PX 0.00000 -0.20992 -0.10715 0.00000 0.00000
118 5PY 0.29329 0.00000 0.00000 -0.77175 0.43085
119 5PZ 0.74263 0.00000 0.00000 -0.06342 0.51816
120 6D 0 -0.00057 0.00000 0.00000 0.03231 -0.01402
121 6D+1 0.00000 -0.01508 0.00776 0.00000 0.00000
122 6D-1 0.00686 0.00000 0.00000 0.00684 0.00450
123 6D+2 -0.00540 0.00000 0.00000 -0.00584 -0.00096
124 6D-2 0.00000 -0.00760 -0.00869 0.00000 0.00000
125 7 H 1S -0.06551 0.11346 -0.07975 0.04605 0.05099
126 2S 0.04142 -0.07174 -0.29733 0.17166 0.66621
127 3S -0.28061 0.48604 -0.47187 0.27244 0.49755
128 4PX 0.01839 -0.01480 0.05601 -0.02568 -0.02388
129 4PY 0.00644 0.01839 -0.02568 0.02635 0.01379
130 4PZ 0.02854 -0.04943 0.00013 -0.00008 -0.03814
131 5PX -0.21790 0.16749 -0.60560 0.28778 0.37313
132 5PY -0.08411 -0.21790 0.28778 -0.27330 -0.21543
133 5PZ -0.37132 0.64314 -0.05493 0.03171 0.51816
134 6D 0 0.00028 -0.00049 0.02798 -0.01616 -0.01402
135 6D+1 -0.00950 0.00138 0.00707 0.00040 0.00390
136 6D-1 -0.00959 -0.00950 0.00040 0.00753 -0.00225
137 6D+2 -0.00705 -0.00095 -0.00124 -0.00798 0.00048
138 6D-2 -0.00095 -0.00595 -0.00655 -0.00124 -0.00083
139 8 H 1S -0.06551 -0.11346 0.07975 0.04605 0.05099
140 2S 0.04142 0.07174 0.29733 0.17166 0.66621
141 3S -0.28061 -0.48604 0.47187 0.27244 0.49755
142 4PX -0.01839 -0.01480 0.05601 0.02568 0.02388
143 4PY 0.00644 -0.01839 0.02568 0.02635 0.01379
144 4PZ 0.02854 0.04943 -0.00013 -0.00008 -0.03814
145 5PX 0.21790 0.16749 -0.60560 -0.28778 -0.37313
146 5PY -0.08411 0.21790 -0.28778 -0.27330 -0.21543
147 5PZ -0.37132 -0.64314 0.05493 0.03171 0.51816
148 6D 0 0.00028 0.00049 -0.02798 -0.01616 -0.01402
149 6D+1 0.00950 0.00138 0.00707 -0.00040 -0.00390
150 6D-1 -0.00959 0.00950 -0.00040 0.00753 -0.00225
151 6D+2 -0.00705 0.00095 0.00124 -0.00798 0.00048
152 6D-2 0.00095 -0.00595 -0.00655 0.00124 0.00083
86 87 88 89 90
(EU)--V (EU)--V (A1G)--V (EG)--V (EG)--V
Eigenvalues -- 1.81706 1.81706 1.83348 1.89126 1.89126
1 1 Si 1S 0.00000 0.00000 0.01166 0.00000 0.00000
2 2S 0.00000 0.00000 -0.26941 0.00000 0.00000
3 3S 0.00000 0.00000 -0.23366 0.00000 0.00000
4 4S 0.00000 0.00000 0.24326 0.00000 0.00000
5 5S 0.00000 0.00000 1.77480 0.00000 0.00000
6 6PX -0.12686 0.00000 0.00000 -0.07638 0.00000
7 6PY 0.00000 -0.12686 0.00000 0.00000 0.07638
8 6PZ 0.00000 0.00000 0.10439 0.00000 0.00000
9 7PX 1.71575 0.00000 0.00000 1.58326 0.00000
10 7PY 0.00000 1.71575 0.00000 0.00000 -1.58326
11 7PZ 0.00000 0.00000 1.54989 0.00000 0.00000
12 8PX 0.21181 0.00000 0.00000 0.13749 0.00000
13 8PY 0.00000 0.21181 0.00000 0.00000 -0.13749
14 8PZ 0.00000 0.00000 -0.18532 0.00000 0.00000
15 9PX 0.68840 0.00000 0.00000 0.70400 0.00000
16 9PY 0.00000 0.68840 0.00000 0.00000 -0.70400
17 9PZ 0.00000 0.00000 -0.48595 0.00000 0.00000
18 10D 0 0.00000 0.00000 1.01696 0.00000 0.00000
19 10D+1 0.51393 0.00000 0.00000 1.08622 0.00000
20 10D-1 0.00000 0.51393 0.00000 0.00000 -1.08622
21 10D+2 0.00000 -0.67248 0.00000 0.00000 0.91991
22 10D-2 -0.67248 0.00000 0.00000 -0.91991 0.00000
23 11D 0 0.00000 0.00000 -0.91749 0.00000 0.00000
24 11D+1 0.59368 0.00000 0.00000 0.55908 0.00000
25 11D-1 0.00000 0.59368 0.00000 0.00000 -0.55908
26 11D+2 0.00000 -0.80100 0.00000 0.00000 0.69959
27 11D-2 -0.80100 0.00000 0.00000 -0.69959 0.00000
28 12F 0 0.00000 0.00000 -0.90702 0.00000 0.00000
29 12F+1 0.01715 0.00000 0.00000 -0.85864 0.00000
30 12F-1 0.00000 0.01715 0.00000 0.00000 0.85864
31 12F+2 0.00000 -0.76831 0.00000 0.00000 0.60295
32 12F-2 -0.76831 0.00000 0.00000 -0.60295 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 -0.14257 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.01166 0.00000 0.00000
36 2S 0.00000 0.00000 -0.26941 0.00000 0.00000
37 3S 0.00000 0.00000 -0.23366 0.00000 0.00000
38 4S 0.00000 0.00000 0.24326 0.00000 0.00000
39 5S 0.00000 0.00000 1.77480 0.00000 0.00000
40 6PX -0.12686 0.00000 0.00000 0.07638 0.00000
41 6PY 0.00000 -0.12686 0.00000 0.00000 -0.07638
42 6PZ 0.00000 0.00000 -0.10439 0.00000 0.00000
43 7PX 1.71575 0.00000 0.00000 -1.58326 0.00000
44 7PY 0.00000 1.71575 0.00000 0.00000 1.58326
45 7PZ 0.00000 0.00000 -1.54989 0.00000 0.00000
46 8PX 0.21181 0.00000 0.00000 -0.13749 0.00000
47 8PY 0.00000 0.21181 0.00000 0.00000 0.13749
48 8PZ 0.00000 0.00000 0.18532 0.00000 0.00000
49 9PX 0.68840 0.00000 0.00000 -0.70400 0.00000
50 9PY 0.00000 0.68840 0.00000 0.00000 0.70400
51 9PZ 0.00000 0.00000 0.48595 0.00000 0.00000
52 10D 0 0.00000 0.00000 1.01696 0.00000 0.00000
53 10D+1 -0.51393 0.00000 0.00000 1.08622 0.00000
54 10D-1 0.00000 -0.51393 0.00000 0.00000 -1.08622
55 10D+2 0.00000 0.67248 0.00000 0.00000 0.91991
56 10D-2 0.67248 0.00000 0.00000 -0.91991 0.00000
57 11D 0 0.00000 0.00000 -0.91749 0.00000 0.00000
58 11D+1 -0.59368 0.00000 0.00000 0.55908 0.00000
59 11D-1 0.00000 -0.59368 0.00000 0.00000 -0.55908
60 11D+2 0.00000 0.80100 0.00000 0.00000 0.69959
61 11D-2 0.80100 0.00000 0.00000 -0.69959 0.00000
62 12F 0 0.00000 0.00000 0.90702 0.00000 0.00000
63 12F+1 0.01715 0.00000 0.00000 0.85864 0.00000
64 12F-1 0.00000 0.01715 0.00000 0.00000 -0.85864
65 12F+2 0.00000 -0.76831 0.00000 0.00000 -0.60295
66 12F-2 -0.76831 0.00000 0.00000 0.60295 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.14257 0.00000 0.00000
69 3 H 1S 0.00000 -0.02589 0.00262 0.00000 0.01651
70 2S 0.00000 -1.64257 -0.57701 0.00000 1.86575
71 3S 0.00000 -0.85083 -0.45945 0.00000 0.87823
72 4PX -0.02159 0.00000 0.00000 -0.01146 0.00000
73 4PY 0.00000 -0.10165 -0.03180 0.00000 0.07895
74 4PZ 0.00000 -0.01386 0.00943 0.00000 0.04542
75 5PX 0.18926 0.00000 0.00000 0.14112 0.00000
76 5PY 0.00000 1.31619 0.65122 0.00000 -1.13369
77 5PZ 0.00000 0.27400 0.00052 0.00000 -0.49183
78 6D 0 0.00000 0.00937 0.00383 0.00000 0.01031
79 6D+1 -0.00716 0.00000 0.00000 -0.00244 0.00000
80 6D-1 0.00000 -0.00985 -0.00761 0.00000 0.00834
81 6D+2 0.00000 0.00996 0.02378 0.00000 -0.02919
82 6D-2 -0.00760 0.00000 0.00000 -0.00295 0.00000
83 4 H 1S 0.02242 0.01294 0.00262 0.01430 -0.00826
84 2S 1.42250 0.82128 -0.57701 1.61579 -0.93288
85 3S 0.73684 0.42541 -0.45945 0.76057 -0.43911
86 4PX -0.08164 -0.03467 0.02754 -0.06208 0.02922
87 4PY -0.03467 -0.04160 0.01590 -0.02922 0.02833
88 4PZ 0.01200 0.00693 0.00943 0.03934 -0.02271
89 5PX 1.03446 0.48798 -0.56397 0.88555 -0.42979
90 5PY 0.48798 0.47099 -0.32561 0.42979 -0.38926
91 5PZ -0.23729 -0.13700 0.00052 -0.42594 0.24591
92 6D 0 -0.00812 -0.00469 0.00383 0.00892 -0.00515
93 6D+1 -0.00918 -0.00117 0.00659 -0.00687 0.00256
94 6D-1 -0.00117 -0.00783 0.00381 -0.00256 0.00391
95 6D+2 0.00760 -0.00321 -0.01189 0.01392 -0.00508
96 6D-2 0.00557 0.00760 -0.02059 0.02115 -0.01392
97 5 H 1S -0.02242 0.01294 0.00262 -0.01430 -0.00826
98 2S -1.42250 0.82128 -0.57701 -1.61579 -0.93288
99 3S -0.73684 0.42541 -0.45945 -0.76057 -0.43911
100 4PX -0.08164 0.03467 -0.02754 -0.06208 -0.02922
101 4PY 0.03467 -0.04160 0.01590 0.02922 0.02833
102 4PZ -0.01200 0.00693 0.00943 -0.03934 -0.02271
103 5PX 1.03446 -0.48798 0.56397 0.88555 0.42979
104 5PY -0.48798 0.47099 -0.32561 -0.42979 -0.38926
105 5PZ 0.23729 -0.13700 0.00052 0.42594 0.24591
106 6D 0 0.00812 -0.00469 0.00383 -0.00892 -0.00515
107 6D+1 -0.00918 0.00117 -0.00659 -0.00687 -0.00256
108 6D-1 0.00117 -0.00783 0.00381 0.00256 0.00391
109 6D+2 -0.00760 -0.00321 -0.01189 -0.01392 -0.00508
110 6D-2 0.00557 -0.00760 0.02059 0.02115 0.01392
111 6 H 1S 0.00000 0.02589 0.00262 0.00000 0.01651
112 2S 0.00000 1.64257 -0.57701 0.00000 1.86575
113 3S 0.00000 0.85083 -0.45945 0.00000 0.87823
114 4PX -0.02159 0.00000 0.00000 0.01146 0.00000
115 4PY 0.00000 -0.10165 0.03180 0.00000 -0.07895
116 4PZ 0.00000 -0.01386 -0.00943 0.00000 -0.04542
117 5PX 0.18926 0.00000 0.00000 -0.14112 0.00000
118 5PY 0.00000 1.31619 -0.65122 0.00000 1.13369
119 5PZ 0.00000 0.27400 -0.00052 0.00000 0.49183
120 6D 0 0.00000 -0.00937 0.00383 0.00000 0.01031
121 6D+1 0.00716 0.00000 0.00000 -0.00244 0.00000
122 6D-1 0.00000 0.00985 -0.00761 0.00000 0.00834
123 6D+2 0.00000 -0.00996 0.02378 0.00000 -0.02919
124 6D-2 0.00760 0.00000 0.00000 -0.00295 0.00000
125 7 H 1S 0.02242 -0.01294 0.00262 -0.01430 -0.00826
126 2S 1.42250 -0.82128 -0.57701 -1.61579 -0.93288
127 3S 0.73684 -0.42541 -0.45945 -0.76057 -0.43911
128 4PX -0.08164 0.03467 0.02754 0.06208 0.02922
129 4PY 0.03467 -0.04160 -0.01590 -0.02922 -0.02833
130 4PZ -0.01200 0.00693 -0.00943 0.03934 0.02271
131 5PX 1.03446 -0.48798 -0.56397 -0.88555 -0.42979
132 5PY -0.48798 0.47099 0.32561 0.42979 0.38926
133 5PZ 0.23729 -0.13700 -0.00052 -0.42594 -0.24591
134 6D 0 -0.00812 0.00469 0.00383 -0.00892 -0.00515
135 6D+1 0.00918 -0.00117 -0.00659 -0.00687 -0.00256
136 6D-1 -0.00117 0.00783 0.00381 0.00256 0.00391
137 6D+2 0.00760 0.00321 -0.01189 -0.01392 -0.00508
138 6D-2 -0.00557 0.00760 0.02059 0.02115 0.01392
139 8 H 1S -0.02242 -0.01294 0.00262 0.01430 -0.00826
140 2S -1.42250 -0.82128 -0.57701 1.61579 -0.93288
141 3S -0.73684 -0.42541 -0.45945 0.76057 -0.43911
142 4PX -0.08164 -0.03467 -0.02754 0.06208 -0.02922
143 4PY -0.03467 -0.04160 -0.01590 0.02922 -0.02833
144 4PZ 0.01200 0.00693 -0.00943 -0.03934 0.02271
145 5PX 1.03446 0.48798 0.56397 -0.88555 0.42979
146 5PY 0.48798 0.47099 0.32561 -0.42979 0.38926
147 5PZ -0.23729 -0.13700 -0.00052 0.42594 -0.24591
148 6D 0 0.00812 0.00469 0.00383 0.00892 -0.00515
149 6D+1 0.00918 0.00117 0.00659 -0.00687 0.00256
150 6D-1 0.00117 0.00783 0.00381 -0.00256 0.00391
151 6D+2 -0.00760 0.00321 -0.01189 0.01392 -0.00508
152 6D-2 -0.00557 -0.00760 -0.02059 0.02115 -0.01392
91 92 93 94 95
(A1G)--V (EG)--V (EG)--V (EU)--V (EU)--V
Eigenvalues -- 2.51941 2.64763 2.64763 2.68734 2.68734
1 1 Si 1S -0.00949 0.00000 0.00000 0.00000 0.00000
2 2S 0.35839 0.00000 0.00000 0.00000 0.00000
3 3S 0.43764 0.00000 0.00000 0.00000 0.00000
4 4S -0.55160 0.00000 0.00000 0.00000 0.00000
5 5S -0.44741 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.40897 0.00000 0.00000 0.36311
7 6PY 0.00000 0.00000 0.40897 0.36311 0.00000
8 6PZ -0.56288 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 1.23470 0.00000 0.00000 1.14673
10 7PY 0.00000 0.00000 1.23470 1.14673 0.00000
11 7PZ -0.82096 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 -0.85412 0.00000 0.00000 -0.76775
13 8PY 0.00000 0.00000 -0.85412 -0.76775 0.00000
14 8PZ 1.10968 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 -0.27075 0.00000 0.00000 0.03498
16 9PY 0.00000 0.00000 -0.27075 0.03498 0.00000
17 9PZ 0.22088 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.04681 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.18426 0.00000 0.00000 0.25432
20 10D-1 0.00000 0.00000 0.18426 0.25432 0.00000
21 10D+2 0.00000 0.00000 -0.19522 -0.25368 0.00000
22 10D-2 0.00000 -0.19522 0.00000 0.00000 -0.25368
23 11D 0 -0.09065 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.19119 0.00000 0.00000 0.13048
25 11D-1 0.00000 0.00000 0.19119 0.13048 0.00000
26 11D+2 0.00000 0.00000 -0.27585 -0.22092 0.00000
27 11D-2 0.00000 -0.27585 0.00000 0.00000 -0.22092
28 12F 0 -0.02659 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 -0.08340 0.00000 0.00000 -0.07416
30 12F-1 0.00000 0.00000 -0.08340 -0.07416 0.00000
31 12F+2 0.00000 0.00000 -0.24213 -0.36852 0.00000
32 12F-2 0.00000 -0.24213 0.00000 0.00000 -0.36852
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.05132 0.00000 0.00000 0.00000 0.00000
35 2 Si 1S -0.00949 0.00000 0.00000 0.00000 0.00000
36 2S 0.35839 0.00000 0.00000 0.00000 0.00000
37 3S 0.43764 0.00000 0.00000 0.00000 0.00000
38 4S -0.55160 0.00000 0.00000 0.00000 0.00000
39 5S -0.44741 0.00000 0.00000 0.00000 0.00000
40 6PX 0.00000 -0.40897 0.00000 0.00000 0.36311
41 6PY 0.00000 0.00000 -0.40897 0.36311 0.00000
42 6PZ 0.56288 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 -1.23470 0.00000 0.00000 1.14673
44 7PY 0.00000 0.00000 -1.23470 1.14673 0.00000
45 7PZ 0.82096 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.85412 0.00000 0.00000 -0.76775
47 8PY 0.00000 0.00000 0.85412 -0.76775 0.00000
48 8PZ -1.10968 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.27075 0.00000 0.00000 0.03498
50 9PY 0.00000 0.00000 0.27075 0.03498 0.00000
51 9PZ -0.22088 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.04681 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.18426 0.00000 0.00000 -0.25432
54 10D-1 0.00000 0.00000 0.18426 -0.25432 0.00000
55 10D+2 0.00000 0.00000 -0.19522 0.25368 0.00000
56 10D-2 0.00000 -0.19522 0.00000 0.00000 0.25368
57 11D 0 -0.09065 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.19119 0.00000 0.00000 -0.13048
59 11D-1 0.00000 0.00000 0.19119 -0.13048 0.00000
60 11D+2 0.00000 0.00000 -0.27585 0.22092 0.00000
61 11D-2 0.00000 -0.27585 0.00000 0.00000 0.22092
62 12F 0 0.02659 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.08340 0.00000 0.00000 -0.07416
64 12F-1 0.00000 0.00000 0.08340 -0.07416 0.00000
65 12F+2 0.00000 0.00000 0.24213 -0.36852 0.00000
66 12F-2 0.00000 0.24213 0.00000 0.00000 -0.36852
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 -0.05132 0.00000 0.00000 0.00000 0.00000
69 3 H 1S 0.03271 0.00000 -0.58575 -0.62920 0.00000
70 2S 0.03134 0.00000 0.02306 0.01846 0.00000
71 3S 0.13276 0.00000 -0.32674 -0.44978 0.00000
72 4PX 0.00000 -0.00129 0.00000 0.00000 -0.01714
73 4PY -0.02045 0.00000 -0.00622 -0.01113 0.00000
74 4PZ -0.01982 0.00000 0.00802 -0.00896 0.00000
75 5PX 0.00000 0.04695 0.00000 0.00000 0.06047
76 5PY -0.03773 0.00000 0.34156 0.33458 0.00000
77 5PZ 0.01148 0.00000 0.12261 0.03521 0.00000
78 6D 0 -0.03911 0.00000 0.05822 0.02012 0.00000
79 6D+1 0.00000 -0.01036 0.00000 0.00000 -0.02179
80 6D-1 0.03121 0.00000 -0.11206 -0.12028 0.00000
81 6D+2 -0.03834 0.00000 0.13429 0.13704 0.00000
82 6D-2 0.00000 0.03544 0.00000 0.00000 0.05429
83 4 H 1S 0.03271 0.50728 0.29288 0.31460 0.54490
84 2S 0.03134 -0.01997 -0.01153 -0.00923 -0.01598
85 3S 0.13276 0.28296 0.16337 0.22489 0.38952
86 4PX 0.01771 -0.00499 -0.00213 0.00260 -0.01263
87 4PY 0.01023 -0.00213 -0.00252 -0.01564 0.00260
88 4PZ -0.01982 -0.00694 -0.00401 0.00448 0.00776
89 5PX 0.03267 0.26791 0.12757 0.11869 0.26605
90 5PY 0.01886 0.12757 0.12060 0.12900 0.11869
91 5PZ 0.01148 -0.10618 -0.06131 -0.01761 -0.03050
92 6D 0 -0.03911 -0.05042 -0.02911 -0.01006 -0.01742
93 6D+1 -0.02703 -0.08663 -0.04404 -0.04264 -0.09565
94 6D-1 -0.01561 -0.04404 -0.03578 -0.04641 -0.04264
95 6D+2 0.01917 0.04280 0.06015 0.07498 0.03583
96 6D-2 0.03320 0.10958 0.04280 0.03583 0.11636
97 5 H 1S 0.03271 -0.50728 0.29288 0.31460 -0.54490
98 2S 0.03134 0.01997 -0.01153 -0.00923 0.01598
99 3S 0.13276 -0.28296 0.16337 0.22489 -0.38952
100 4PX -0.01771 -0.00499 0.00213 -0.00260 -0.01263
101 4PY 0.01023 0.00213 -0.00252 -0.01564 -0.00260
102 4PZ -0.01982 0.00694 -0.00401 0.00448 -0.00776
103 5PX -0.03267 0.26791 -0.12757 -0.11869 0.26605
104 5PY 0.01886 -0.12757 0.12060 0.12900 -0.11869
105 5PZ 0.01148 0.10618 -0.06131 -0.01761 0.03050
106 6D 0 -0.03911 0.05042 -0.02911 -0.01006 0.01742
107 6D+1 0.02703 -0.08663 0.04404 0.04264 -0.09565
108 6D-1 -0.01561 0.04404 -0.03578 -0.04641 0.04264
109 6D+2 0.01917 -0.04280 0.06015 0.07498 -0.03583
110 6D-2 -0.03320 0.10958 -0.04280 -0.03583 0.11636
111 6 H 1S 0.03271 0.00000 -0.58575 0.62920 0.00000
112 2S 0.03134 0.00000 0.02306 -0.01846 0.00000
113 3S 0.13276 0.00000 -0.32674 0.44978 0.00000
114 4PX 0.00000 0.00129 0.00000 0.00000 -0.01714
115 4PY 0.02045 0.00000 0.00622 -0.01113 0.00000
116 4PZ 0.01982 0.00000 -0.00802 -0.00896 0.00000
117 5PX 0.00000 -0.04695 0.00000 0.00000 0.06047
118 5PY 0.03773 0.00000 -0.34156 0.33458 0.00000
119 5PZ -0.01148 0.00000 -0.12261 0.03521 0.00000
120 6D 0 -0.03911 0.00000 0.05822 -0.02012 0.00000
121 6D+1 0.00000 -0.01036 0.00000 0.00000 0.02179
122 6D-1 0.03121 0.00000 -0.11206 0.12028 0.00000
123 6D+2 -0.03834 0.00000 0.13429 -0.13704 0.00000
124 6D-2 0.00000 0.03544 0.00000 0.00000 -0.05429
125 7 H 1S 0.03271 -0.50728 0.29288 -0.31460 0.54490
126 2S 0.03134 0.01997 -0.01153 0.00923 -0.01598
127 3S 0.13276 -0.28296 0.16337 -0.22489 0.38952
128 4PX 0.01771 0.00499 -0.00213 -0.00260 -0.01263
129 4PY -0.01023 -0.00213 0.00252 -0.01564 -0.00260
130 4PZ 0.01982 -0.00694 0.00401 0.00448 -0.00776
131 5PX 0.03267 -0.26791 0.12757 -0.11869 0.26605
132 5PY -0.01886 0.12757 -0.12060 0.12900 -0.11869
133 5PZ -0.01148 -0.10618 0.06131 -0.01761 0.03050
134 6D 0 -0.03911 0.05042 -0.02911 0.01006 -0.01742
135 6D+1 0.02703 -0.08663 0.04404 -0.04264 0.09565
136 6D-1 -0.01561 0.04404 -0.03578 0.04641 -0.04264
137 6D+2 0.01917 -0.04280 0.06015 -0.07498 0.03583
138 6D-2 -0.03320 0.10958 -0.04280 0.03583 -0.11636
139 8 H 1S 0.03271 0.50728 0.29288 -0.31460 -0.54490
140 2S 0.03134 -0.01997 -0.01153 0.00923 0.01598
141 3S 0.13276 0.28296 0.16337 -0.22489 -0.38952
142 4PX -0.01771 0.00499 0.00213 0.00260 -0.01263
143 4PY -0.01023 0.00213 0.00252 -0.01564 0.00260
144 4PZ 0.01982 0.00694 0.00401 0.00448 0.00776
145 5PX -0.03267 -0.26791 -0.12757 0.11869 0.26605
146 5PY -0.01886 -0.12757 -0.12060 0.12900 0.11869
147 5PZ -0.01148 0.10618 0.06131 -0.01761 -0.03050
148 6D 0 -0.03911 -0.05042 -0.02911 0.01006 0.01742
149 6D+1 -0.02703 -0.08663 -0.04404 0.04264 0.09565
150 6D-1 -0.01561 -0.04404 -0.03578 0.04641 0.04264
151 6D+2 0.01917 0.04280 0.06015 -0.07498 -0.03583
152 6D-2 0.03320 0.10958 0.04280 -0.03583 -0.11636
96 97 98 99 100
(A1G)--V (A2U)--V (EG)--V (EG)--V (EU)--V
Eigenvalues -- 2.81500 2.86469 3.11234 3.11234 3.28515
1 1 Si 1S -0.00113 -0.00438 0.00000 0.00000 0.00000
2 2S 0.46034 -0.43088 0.00000 0.00000 0.00000
3 3S 0.77881 -0.86896 0.00000 0.00000 0.00000
4 4S -0.77866 0.56152 0.00000 0.00000 0.00000
5 5S -0.03605 2.03816 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.47912 0.00000
7 6PY 0.00000 0.00000 0.47912 0.00000 0.53824
8 6PZ -0.00288 -0.11527 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 2.63127 0.00000
10 7PY 0.00000 0.00000 2.63127 0.00000 3.21343
11 7PZ 0.09605 -0.17154 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.98787 0.00000
13 8PY 0.00000 0.00000 -0.98787 0.00000 -1.12066
14 8PZ -0.01484 0.25711 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.59621 0.00000
16 9PY 0.00000 0.00000 0.59621 0.00000 0.96239
17 9PZ -0.02743 -0.87234 0.00000 0.00000 0.00000
18 10D 0 -0.07980 0.28735 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.54804 0.00000
20 10D-1 0.00000 0.00000 0.54804 0.00000 1.00518
21 10D+2 0.00000 0.00000 -0.86087 0.00000 -1.68575
22 10D-2 0.00000 0.00000 0.00000 -0.86087 0.00000
23 11D 0 -0.08663 -0.08236 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.42211 0.00000
25 11D-1 0.00000 0.00000 0.42211 0.00000 0.35629
26 11D+2 0.00000 0.00000 -0.53758 0.00000 -0.47566
27 11D-2 0.00000 0.00000 0.00000 -0.53758 0.00000
28 12F 0 -0.20903 0.17206 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.09696 0.00000
30 12F-1 0.00000 0.00000 -0.09696 0.00000 -0.25947
31 12F+2 0.00000 0.00000 -0.44192 0.00000 -0.61077
32 12F-2 0.00000 0.00000 0.00000 -0.44192 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.35924 0.17778 0.00000 0.00000 0.00000
35 2 Si 1S -0.00113 0.00438 0.00000 0.00000 0.00000
36 2S 0.46034 0.43088 0.00000 0.00000 0.00000
37 3S 0.77881 0.86896 0.00000 0.00000 0.00000
38 4S -0.77866 -0.56152 0.00000 0.00000 0.00000
39 5S -0.03605 -2.03816 0.00000 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.47912 0.00000
41 6PY 0.00000 0.00000 -0.47912 0.00000 0.53824
42 6PZ 0.00288 -0.11527 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 -2.63127 0.00000
44 7PY 0.00000 0.00000 -2.63127 0.00000 3.21343
45 7PZ -0.09605 -0.17154 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.98787 0.00000
47 8PY 0.00000 0.00000 0.98787 0.00000 -1.12066
48 8PZ 0.01484 0.25711 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 -0.59621 0.00000
50 9PY 0.00000 0.00000 -0.59621 0.00000 0.96239
51 9PZ 0.02743 -0.87234 0.00000 0.00000 0.00000
52 10D 0 -0.07980 -0.28735 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.54804 0.00000
54 10D-1 0.00000 0.00000 0.54804 0.00000 -1.00518
55 10D+2 0.00000 0.00000 -0.86087 0.00000 1.68575
56 10D-2 0.00000 0.00000 0.00000 -0.86087 0.00000
57 11D 0 -0.08663 0.08236 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.42211 0.00000
59 11D-1 0.00000 0.00000 0.42211 0.00000 -0.35629
60 11D+2 0.00000 0.00000 -0.53758 0.00000 0.47566
61 11D-2 0.00000 0.00000 0.00000 -0.53758 0.00000
62 12F 0 0.20903 0.17206 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.09696 0.00000
64 12F-1 0.00000 0.00000 0.09696 0.00000 -0.25947
65 12F+2 0.00000 0.00000 0.44192 0.00000 -0.61077
66 12F-2 0.00000 0.00000 0.00000 0.44192 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.35924 0.17778 0.00000 0.00000 0.00000
69 3 H 1S -0.58968 0.60342 0.67611 0.00000 0.61838
70 2S 0.40565 -0.63219 -2.59364 0.00000 -3.19766
71 3S -0.19433 0.12696 -0.40217 0.00000 -0.85921
72 4PX 0.00000 0.00000 0.00000 -0.01890 0.00000
73 4PY -0.02490 0.00422 -0.05129 0.00000 -0.08006
74 4PZ -0.02009 0.00557 0.02080 0.00000 -0.05951
75 5PX 0.00000 0.00000 0.00000 0.00795 0.00000
76 5PY 0.02817 0.03872 1.05644 0.00000 1.24708
77 5PZ 0.07298 0.01033 0.40419 0.00000 0.49692
78 6D 0 0.06461 -0.05203 0.08946 0.00000 0.03983
79 6D+1 0.00000 0.00000 0.00000 0.04702 0.00000
80 6D-1 -0.03368 0.04926 -0.00578 0.00000 0.06528
81 6D+2 0.06803 -0.08744 -0.04671 0.00000 0.02356
82 6D-2 0.00000 0.00000 0.00000 -0.07536 0.00000
83 4 H 1S -0.58968 0.60342 -0.33806 -0.58553 -0.30919
84 2S 0.40565 -0.63219 1.29682 2.24616 1.59883
85 3S -0.19433 0.12696 0.20109 0.34829 0.42960
86 4PX 0.02156 -0.00366 -0.01402 -0.04319 -0.04915
87 4PY 0.01245 -0.00211 -0.02700 -0.01402 0.00507
88 4PZ -0.02009 0.00557 -0.01040 -0.01801 0.02975
89 5PX -0.02440 -0.03353 0.45401 0.79432 0.48423
90 5PY -0.01409 -0.01936 0.27007 0.45401 0.40836
91 5PZ 0.07298 0.01033 -0.20209 -0.35004 -0.24846
92 6D 0 0.06461 -0.05203 -0.04473 -0.07747 -0.01992
93 6D+1 0.02917 -0.04266 -0.02286 0.00742 -0.02462
94 6D-1 0.01684 -0.02463 0.03382 -0.02286 0.10793
95 6D+2 -0.03402 0.04372 -0.06820 0.01240 -0.05760
96 6D-2 -0.05892 0.07572 0.01240 -0.05388 0.04686
97 5 H 1S -0.58968 0.60342 -0.33806 0.58553 -0.30919
98 2S 0.40565 -0.63219 1.29682 -2.24616 1.59883
99 3S -0.19433 0.12696 0.20109 -0.34829 0.42960
100 4PX -0.02156 0.00366 0.01402 -0.04319 0.04915
101 4PY 0.01245 -0.00211 -0.02700 0.01402 0.00507
102 4PZ -0.02009 0.00557 -0.01040 0.01801 0.02975
103 5PX 0.02440 0.03353 -0.45401 0.79432 -0.48423
104 5PY -0.01409 -0.01936 0.27007 -0.45401 0.40836
105 5PZ 0.07298 0.01033 -0.20209 0.35004 -0.24846
106 6D 0 0.06461 -0.05203 -0.04473 0.07747 -0.01992
107 6D+1 -0.02917 0.04266 0.02286 0.00742 0.02462
108 6D-1 0.01684 -0.02463 0.03382 0.02286 0.10793
109 6D+2 -0.03402 0.04372 -0.06820 -0.01240 -0.05760
110 6D-2 0.05892 -0.07572 -0.01240 -0.05388 -0.04686
111 6 H 1S -0.58968 -0.60342 0.67611 0.00000 -0.61838
112 2S 0.40565 0.63219 -2.59364 0.00000 3.19766
113 3S -0.19433 -0.12696 -0.40217 0.00000 0.85921
114 4PX 0.00000 0.00000 0.00000 0.01890 0.00000
115 4PY 0.02490 0.00422 0.05129 0.00000 -0.08006
116 4PZ 0.02009 0.00557 -0.02080 0.00000 -0.05951
117 5PX 0.00000 0.00000 0.00000 -0.00795 0.00000
118 5PY -0.02817 0.03872 -1.05644 0.00000 1.24708
119 5PZ -0.07298 0.01033 -0.40419 0.00000 0.49692
120 6D 0 0.06461 0.05203 0.08946 0.00000 -0.03983
121 6D+1 0.00000 0.00000 0.00000 0.04702 0.00000
122 6D-1 -0.03368 -0.04926 -0.00578 0.00000 -0.06528
123 6D+2 0.06803 0.08744 -0.04671 0.00000 -0.02356
124 6D-2 0.00000 0.00000 0.00000 -0.07536 0.00000
125 7 H 1S -0.58968 -0.60342 -0.33806 0.58553 0.30919
126 2S 0.40565 0.63219 1.29682 -2.24616 -1.59883
127 3S -0.19433 -0.12696 0.20109 -0.34829 -0.42960
128 4PX 0.02156 0.00366 -0.01402 0.04319 0.04915
129 4PY -0.01245 -0.00211 0.02700 -0.01402 0.00507
130 4PZ 0.02009 0.00557 0.01040 -0.01801 0.02975
131 5PX -0.02440 0.03353 0.45401 -0.79432 -0.48423
132 5PY 0.01409 -0.01936 -0.27007 0.45401 0.40836
133 5PZ -0.07298 0.01033 0.20209 -0.35004 -0.24846
134 6D 0 0.06461 0.05203 -0.04473 0.07747 0.01992
135 6D+1 -0.02917 -0.04266 0.02286 0.00742 -0.02462
136 6D-1 0.01684 0.02463 0.03382 0.02286 -0.10793
137 6D+2 -0.03402 -0.04372 -0.06820 -0.01240 0.05760
138 6D-2 0.05892 0.07572 -0.01240 -0.05388 0.04686
139 8 H 1S -0.58968 -0.60342 -0.33806 -0.58553 0.30919
140 2S 0.40565 0.63219 1.29682 2.24616 -1.59883
141 3S -0.19433 -0.12696 0.20109 0.34829 -0.42960
142 4PX -0.02156 -0.00366 0.01402 0.04319 -0.04915
143 4PY -0.01245 -0.00211 0.02700 0.01402 0.00507
144 4PZ 0.02009 0.00557 0.01040 0.01801 0.02975
145 5PX 0.02440 -0.03353 -0.45401 -0.79432 0.48423
146 5PY 0.01409 -0.01936 -0.27007 -0.45401 0.40836
147 5PZ -0.07298 0.01033 0.20209 0.35004 -0.24846
148 6D 0 0.06461 0.05203 -0.04473 -0.07747 0.01992
149 6D+1 0.02917 0.04266 -0.02286 0.00742 0.02462
150 6D-1 0.01684 0.02463 0.03382 -0.02286 -0.10793
151 6D+2 -0.03402 -0.04372 -0.06820 0.01240 0.05760
152 6D-2 -0.05892 -0.07572 0.01240 -0.05388 -0.04686
101 102 103 104 105
(EU)--V (A2U)--V (A1U)--V (A2G)--V (EU)--V
Eigenvalues -- 3.28515 3.43759 3.44087 3.44179 3.47839
1 1 Si 1S 0.00000 -0.01466 0.00000 0.00000 0.00000
2 2S 0.00000 -0.16546 0.00000 0.00000 0.00000
3 3S 0.00000 -0.75435 0.00000 0.00000 0.00000
4 4S 0.00000 -0.16452 0.00000 0.00000 0.00000
5 5S 0.00000 3.05265 0.00000 0.00000 0.00000
6 6PX 0.53824 0.00000 0.00000 0.00000 -0.04965
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.65404 0.00000 0.00000 0.00000
9 7PX 3.21343 0.00000 0.00000 0.00000 -0.21420
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -2.80333 0.00000 0.00000 0.00000
12 8PX -1.12066 0.00000 0.00000 0.00000 0.09930
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 1.47139 0.00000 0.00000 0.00000
15 9PX 0.96239 0.00000 0.00000 0.00000 -0.05635
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -1.88711 0.00000 0.00000 0.00000
18 10D 0 0.00000 1.68912 0.00000 0.00000 0.00000
19 10D+1 1.00518 0.00000 0.00000 0.00000 -0.12129
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 -1.68575 0.00000 0.00000 0.00000 0.01518
23 11D 0 0.00000 0.33725 0.00000 0.00000 0.00000
24 11D+1 0.35629 0.00000 0.00000 0.00000 -0.00802
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 -0.47566 0.00000 0.00000 0.00000 0.07382
28 12F 0 0.00000 -0.40288 0.00000 0.00000 0.00000
29 12F+1 -0.25947 0.00000 0.00000 0.00000 0.02528
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 -0.61077 0.00000 0.00000 0.00000 0.04778
33 12F+3 0.00000 0.00000 -0.02789 -0.02705 0.00000
34 12F-3 0.00000 0.33823 0.00000 0.00000 0.00000
35 2 Si 1S 0.00000 0.01466 0.00000 0.00000 0.00000
36 2S 0.00000 0.16546 0.00000 0.00000 0.00000
37 3S 0.00000 0.75435 0.00000 0.00000 0.00000
38 4S 0.00000 0.16452 0.00000 0.00000 0.00000
39 5S 0.00000 -3.05265 0.00000 0.00000 0.00000
40 6PX 0.53824 0.00000 0.00000 0.00000 -0.04965
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 -0.65404 0.00000 0.00000 0.00000
43 7PX 3.21343 0.00000 0.00000 0.00000 -0.21420
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 -2.80333 0.00000 0.00000 0.00000
46 8PX -1.12066 0.00000 0.00000 0.00000 0.09930
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 1.47139 0.00000 0.00000 0.00000
49 9PX 0.96239 0.00000 0.00000 0.00000 -0.05635
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 -1.88711 0.00000 0.00000 0.00000
52 10D 0 0.00000 -1.68912 0.00000 0.00000 0.00000
53 10D+1 -1.00518 0.00000 0.00000 0.00000 0.12129
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 1.68575 0.00000 0.00000 0.00000 -0.01518
57 11D 0 0.00000 -0.33725 0.00000 0.00000 0.00000
58 11D+1 -0.35629 0.00000 0.00000 0.00000 0.00802
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.47566 0.00000 0.00000 0.00000 -0.07382
62 12F 0 0.00000 -0.40288 0.00000 0.00000 0.00000
63 12F+1 -0.25947 0.00000 0.00000 0.00000 0.02528
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 -0.61077 0.00000 0.00000 0.00000 0.04778
67 12F+3 0.00000 0.00000 -0.02789 0.02705 0.00000
68 12F-3 0.00000 0.33823 0.00000 0.00000 0.00000
69 3 H 1S 0.00000 -0.14872 0.00000 0.00000 0.00000
70 2S 0.00000 0.80569 0.00000 0.00000 0.00000
71 3S 0.00000 0.04814 0.00000 0.00000 0.00000
72 4PX 0.03344 0.00000 -0.06696 -0.06455 0.00893
73 4PY 0.00000 0.01164 0.00000 0.00000 0.00000
74 4PZ 0.00000 0.02227 0.00000 0.00000 0.00000
75 5PX 0.12879 0.00000 0.01801 0.01728 0.01792
76 5PY 0.00000 -0.35139 0.00000 0.00000 0.00000
77 5PZ 0.00000 -0.19296 0.00000 0.00000 0.00000
78 6D 0 0.00000 0.01794 0.00000 0.00000 0.00000
79 6D+1 0.12214 0.00000 -0.26589 -0.27292 0.20661
80 6D-1 0.00000 0.00646 0.00000 0.00000 0.00000
81 6D+2 0.00000 -0.01216 0.00000 0.00000 0.00000
82 6D-2 -0.08465 0.00000 0.30593 0.29988 0.05408
83 4 H 1S -0.53553 -0.14872 0.00000 0.00000 0.00958
84 2S 2.76925 0.80569 0.00000 0.00000 -0.14061
85 3S 0.74409 0.04814 0.00000 0.00000 -0.05263
86 4PX -0.05168 -0.01008 0.03348 0.03228 -0.00278
87 4PY -0.04915 -0.00582 -0.05799 -0.05591 -0.00676
88 4PZ 0.05153 0.02227 0.00000 0.00000 -0.06307
89 5PX 0.96751 0.30431 -0.00900 -0.00864 -0.06095
90 5PY 0.48423 0.17570 0.01560 0.01496 -0.04553
91 5PZ -0.43035 -0.19296 0.00000 0.00000 0.03302
92 6D 0 -0.03450 0.01794 0.00000 0.00000 0.36828
93 6D+1 0.07949 -0.00560 0.13295 0.13646 0.16414
94 6D-1 -0.02462 -0.00323 -0.23027 -0.23635 -0.02452
95 6D+2 0.04686 0.00608 0.26494 0.25971 0.10037
96 6D-2 -0.00349 0.01053 -0.15296 -0.14994 0.22793
97 5 H 1S 0.53553 -0.14872 0.00000 0.00000 -0.00958
98 2S -2.76925 0.80569 0.00000 0.00000 0.14061
99 3S -0.74409 0.04814 0.00000 0.00000 0.05263
100 4PX -0.05168 0.01008 0.03348 0.03228 -0.00278
101 4PY 0.04915 -0.00582 0.05799 0.05591 0.00676
102 4PZ -0.05153 0.02227 0.00000 0.00000 0.06307
103 5PX 0.96751 -0.30431 -0.00900 -0.00864 -0.06095
104 5PY -0.48423 0.17570 -0.01560 -0.01496 0.04553
105 5PZ 0.43035 -0.19296 0.00000 0.00000 -0.03302
106 6D 0 0.03450 0.01794 0.00000 0.00000 -0.36828
107 6D+1 0.07949 0.00560 0.13295 0.13646 0.16414
108 6D-1 0.02462 -0.00323 0.23027 0.23635 0.02452
109 6D+2 -0.04686 0.00608 -0.26494 -0.25971 -0.10037
110 6D-2 -0.00349 -0.01053 -0.15296 -0.14994 0.22793
111 6 H 1S 0.00000 0.14872 0.00000 0.00000 0.00000
112 2S 0.00000 -0.80569 0.00000 0.00000 0.00000
113 3S 0.00000 -0.04814 0.00000 0.00000 0.00000
114 4PX 0.03344 0.00000 -0.06696 0.06455 0.00893
115 4PY 0.00000 0.01164 0.00000 0.00000 0.00000
116 4PZ 0.00000 0.02227 0.00000 0.00000 0.00000
117 5PX 0.12879 0.00000 0.01801 -0.01728 0.01792
118 5PY 0.00000 -0.35139 0.00000 0.00000 0.00000
119 5PZ 0.00000 -0.19296 0.00000 0.00000 0.00000
120 6D 0 0.00000 -0.01794 0.00000 0.00000 0.00000
121 6D+1 -0.12214 0.00000 0.26589 -0.27292 -0.20661
122 6D-1 0.00000 -0.00646 0.00000 0.00000 0.00000
123 6D+2 0.00000 0.01216 0.00000 0.00000 0.00000
124 6D-2 0.08465 0.00000 -0.30593 0.29988 -0.05408
125 7 H 1S -0.53553 0.14872 0.00000 0.00000 0.00958
126 2S 2.76925 -0.80569 0.00000 0.00000 -0.14061
127 3S 0.74409 -0.04814 0.00000 0.00000 -0.05263
128 4PX -0.05168 0.01008 0.03348 -0.03228 -0.00278
129 4PY 0.04915 -0.00582 0.05799 -0.05591 0.00676
130 4PZ -0.05153 0.02227 0.00000 0.00000 0.06307
131 5PX 0.96751 -0.30431 -0.00900 0.00864 -0.06095
132 5PY -0.48423 0.17570 -0.01560 0.01496 0.04553
133 5PZ 0.43035 -0.19296 0.00000 0.00000 -0.03302
134 6D 0 -0.03450 -0.01794 0.00000 0.00000 0.36828
135 6D+1 -0.07949 -0.00560 -0.13295 0.13646 -0.16414
136 6D-1 -0.02462 0.00323 -0.23027 0.23635 -0.02452
137 6D+2 0.04686 -0.00608 0.26494 -0.25971 0.10037
138 6D-2 0.00349 0.01053 0.15296 -0.14994 -0.22793
139 8 H 1S 0.53553 0.14872 0.00000 0.00000 -0.00958
140 2S -2.76925 -0.80569 0.00000 0.00000 0.14061
141 3S -0.74409 -0.04814 0.00000 0.00000 0.05263
142 4PX -0.05168 -0.01008 0.03348 -0.03228 -0.00278
143 4PY -0.04915 -0.00582 -0.05799 0.05591 -0.00676
144 4PZ 0.05153 0.02227 0.00000 0.00000 -0.06307
145 5PX 0.96751 0.30431 -0.00900 0.00864 -0.06095
146 5PY 0.48423 0.17570 0.01560 -0.01496 -0.04553
147 5PZ -0.43035 -0.19296 0.00000 0.00000 0.03302
148 6D 0 0.03450 -0.01794 0.00000 0.00000 -0.36828
149 6D+1 -0.07949 0.00560 -0.13295 0.13646 -0.16414
150 6D-1 0.02462 0.00323 0.23027 -0.23635 0.02452
151 6D+2 -0.04686 -0.00608 -0.26494 0.25971 -0.10037
152 6D-2 0.00349 -0.01053 0.15296 -0.14994 -0.22793
106 107 108 109 110
(EU)--V (EG)--V (EG)--V (EG)--V (EG)--V
Eigenvalues -- 3.47839 3.51464 3.51464 3.62395 3.62395
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 6PX 0.00000 0.00000 0.06176 -0.06922 0.00000
7 6PY 0.04965 -0.06176 0.00000 0.00000 -0.06922
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.35471 -0.37308 0.00000
10 7PY 0.21420 -0.35471 0.00000 0.00000 -0.37308
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.14610 0.15108 0.00000
13 8PY -0.09930 0.14610 0.00000 0.00000 0.15108
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.02860 0.02364 0.00000
16 9PY 0.05635 -0.02860 0.00000 0.00000 0.02364
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 -0.19115 -0.31103 0.00000
20 10D-1 0.12129 0.19115 0.00000 0.00000 -0.31103
21 10D+2 -0.01518 0.08768 0.00000 0.00000 0.10310
22 10D-2 0.00000 0.00000 -0.08768 0.10310 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.02596 0.07842 0.00000
25 11D-1 0.00802 -0.02596 0.00000 0.00000 0.07842
26 11D+2 -0.07382 0.02583 0.00000 0.00000 0.14425
27 11D-2 0.00000 0.00000 -0.02583 0.14425 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.07980 -0.03034 0.00000
30 12F-1 -0.02528 -0.07980 0.00000 0.00000 -0.03034
31 12F+2 -0.04778 0.01910 0.00000 0.00000 -0.05533
32 12F-2 0.00000 0.00000 -0.01910 -0.05533 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PX 0.00000 0.00000 -0.06176 0.06922 0.00000
41 6PY 0.04965 0.06176 0.00000 0.00000 0.06922
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 -0.35471 0.37308 0.00000
44 7PY 0.21420 0.35471 0.00000 0.00000 0.37308
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.14610 -0.15108 0.00000
47 8PY -0.09930 -0.14610 0.00000 0.00000 -0.15108
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 -0.02860 -0.02364 0.00000
50 9PY 0.05635 0.02860 0.00000 0.00000 -0.02364
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 -0.19115 -0.31103 0.00000
54 10D-1 -0.12129 0.19115 0.00000 0.00000 -0.31103
55 10D+2 0.01518 0.08768 0.00000 0.00000 0.10310
56 10D-2 0.00000 0.00000 -0.08768 0.10310 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.02596 0.07842 0.00000
59 11D-1 -0.00802 -0.02596 0.00000 0.00000 0.07842
60 11D+2 0.07382 0.02583 0.00000 0.00000 0.14425
61 11D-2 0.00000 0.00000 -0.02583 0.14425 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 -0.07980 0.03034 0.00000
64 12F-1 -0.02528 0.07980 0.00000 0.00000 0.03034
65 12F+2 -0.04778 -0.01910 0.00000 0.00000 0.05533
66 12F-2 0.00000 0.00000 0.01910 0.05533 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
69 3 H 1S 0.01106 -0.07686 0.00000 0.00000 -0.13143
70 2S -0.16236 0.21314 0.00000 0.00000 0.40942
71 3S -0.06077 -0.02379 0.00000 0.00000 0.02267
72 4PX 0.00000 0.00000 -0.00539 0.00635 0.00000
73 4PY 0.00668 0.02495 0.00000 0.00000 -0.01773
74 4PZ -0.07283 -0.14039 0.00000 0.00000 -0.04376
75 5PX 0.00000 0.00000 0.02284 0.02457 0.00000
76 5PY 0.08723 -0.08744 0.00000 0.00000 -0.13382
77 5PZ 0.03813 -0.01408 0.00000 0.00000 -0.00843
78 6D 0 0.42525 0.42770 0.00000 0.00000 0.28859
79 6D+1 0.00000 0.00000 0.26039 0.49245 0.00000
80 6D-1 -0.14999 -0.08836 0.00000 0.00000 0.09708
81 6D+2 -0.28588 -0.24277 0.00000 0.00000 0.00816
82 6D-2 0.00000 0.00000 0.04347 -0.09249 0.00000
83 4 H 1S -0.00553 0.03843 -0.06656 0.11382 0.06571
84 2S 0.08118 -0.10657 0.18458 -0.35457 -0.20471
85 3S 0.03039 0.01189 -0.02060 -0.01963 -0.01133
86 4PX 0.00676 0.00847 -0.02006 -0.01171 -0.01043
87 4PY -0.00502 0.01028 -0.00847 -0.01043 0.00033
88 4PZ 0.03641 0.07020 -0.12158 0.03790 0.02188
89 5PX 0.04553 -0.02797 0.07129 -0.09422 -0.06859
90 5PY 0.00837 -0.03899 0.02797 -0.06859 -0.01503
91 5PZ -0.01906 0.00704 -0.01219 0.00730 0.00422
92 6D 0 -0.21262 -0.21385 0.37040 -0.24993 -0.14430
93 6D+1 0.02452 0.07449 0.13136 0.19592 -0.17120
94 6D-1 -0.19245 -0.21738 -0.07449 -0.17120 0.39361
95 6D+2 -0.11203 -0.09330 0.08630 0.04358 -0.06733
96 6D-2 -0.10037 -0.08630 0.19295 -0.01701 0.04358
97 5 H 1S -0.00553 0.03843 0.06656 -0.11382 0.06571
98 2S 0.08118 -0.10657 -0.18458 0.35457 -0.20471
99 3S 0.03039 0.01189 0.02060 0.01963 -0.01133
100 4PX -0.00676 -0.00847 -0.02006 -0.01171 0.01043
101 4PY -0.00502 0.01028 0.00847 0.01043 0.00033
102 4PZ 0.03641 0.07020 0.12158 -0.03790 0.02188
103 5PX -0.04553 0.02797 0.07129 -0.09422 0.06859
104 5PY 0.00837 -0.03899 -0.02797 0.06859 -0.01503
105 5PZ -0.01906 0.00704 0.01219 -0.00730 0.00422
106 6D 0 -0.21262 -0.21385 -0.37040 0.24993 -0.14430
107 6D+1 -0.02452 -0.07449 0.13136 0.19592 0.17120
108 6D-1 -0.19245 -0.21738 0.07449 0.17120 0.39361
109 6D+2 -0.11203 -0.09330 -0.08630 -0.04358 -0.06733
110 6D-2 0.10037 0.08630 0.19295 -0.01701 -0.04358
111 6 H 1S -0.01106 -0.07686 0.00000 0.00000 -0.13143
112 2S 0.16236 0.21314 0.00000 0.00000 0.40942
113 3S 0.06077 -0.02379 0.00000 0.00000 0.02267
114 4PX 0.00000 0.00000 0.00539 -0.00635 0.00000
115 4PY 0.00668 -0.02495 0.00000 0.00000 0.01773
116 4PZ -0.07283 0.14039 0.00000 0.00000 0.04376
117 5PX 0.00000 0.00000 -0.02284 -0.02457 0.00000
118 5PY 0.08723 0.08744 0.00000 0.00000 0.13382
119 5PZ 0.03813 0.01408 0.00000 0.00000 0.00843
120 6D 0 -0.42525 0.42770 0.00000 0.00000 0.28859
121 6D+1 0.00000 0.00000 0.26039 0.49245 0.00000
122 6D-1 0.14999 -0.08836 0.00000 0.00000 0.09708
123 6D+2 0.28588 -0.24277 0.00000 0.00000 0.00816
124 6D-2 0.00000 0.00000 0.04347 -0.09249 0.00000
125 7 H 1S 0.00553 0.03843 0.06656 -0.11382 0.06571
126 2S -0.08118 -0.10657 -0.18458 0.35457 -0.20471
127 3S -0.03039 0.01189 0.02060 0.01963 -0.01133
128 4PX -0.00676 0.00847 0.02006 0.01171 -0.01043
129 4PY -0.00502 -0.01028 -0.00847 -0.01043 -0.00033
130 4PZ 0.03641 -0.07020 -0.12158 0.03790 -0.02188
131 5PX -0.04553 -0.02797 -0.07129 0.09422 -0.06859
132 5PY 0.00837 0.03899 0.02797 -0.06859 0.01503
133 5PZ -0.01906 -0.00704 -0.01219 0.00730 -0.00422
134 6D 0 0.21262 -0.21385 -0.37040 0.24993 -0.14430
135 6D+1 0.02452 -0.07449 0.13136 0.19592 0.17120
136 6D-1 0.19245 -0.21738 0.07449 0.17120 0.39361
137 6D+2 0.11203 -0.09330 -0.08630 -0.04358 -0.06733
138 6D-2 -0.10037 0.08630 0.19295 -0.01701 -0.04358
139 8 H 1S 0.00553 0.03843 -0.06656 0.11382 0.06571
140 2S -0.08118 -0.10657 0.18458 -0.35457 -0.20471
141 3S -0.03039 0.01189 -0.02060 -0.01963 -0.01133
142 4PX 0.00676 -0.00847 0.02006 0.01171 0.01043
143 4PY -0.00502 -0.01028 0.00847 0.01043 -0.00033
144 4PZ 0.03641 -0.07020 0.12158 -0.03790 -0.02188
145 5PX 0.04553 0.02797 -0.07129 0.09422 0.06859
146 5PY 0.00837 0.03899 -0.02797 0.06859 0.01503
147 5PZ -0.01906 -0.00704 0.01219 -0.00730 -0.00422
148 6D 0 0.21262 -0.21385 0.37040 -0.24993 -0.14430
149 6D+1 -0.02452 0.07449 0.13136 0.19592 -0.17120
150 6D-1 0.19245 -0.21738 -0.07449 -0.17120 0.39361
151 6D+2 0.11203 -0.09330 0.08630 0.04358 -0.06733
152 6D-2 0.10037 -0.08630 0.19295 -0.01701 0.04358
111 112 113 114 115
(EU)--V (EU)--V (A2U)--V (A1G)--V (EG)--V
Eigenvalues -- 3.66934 3.66934 3.67979 3.70384 3.85996
1 1 Si 1S 0.00000 0.00000 -0.00182 0.00684 0.00000
2 2S 0.00000 0.00000 -0.06415 0.28350 0.00000
3 3S 0.00000 0.00000 -0.15459 0.68329 0.00000
4 4S 0.00000 0.00000 0.11219 -0.40178 0.00000
5 5S 0.00000 0.00000 -0.17393 -0.12612 0.00000
6 6PX 0.00000 0.09147 0.00000 0.00000 0.00516
7 6PY -0.09147 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.01947 0.07337 0.00000
9 7PX 0.00000 0.48008 0.00000 0.00000 -0.19600
10 7PY -0.48008 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.07545 0.43918 0.00000
12 8PX 0.00000 -0.18038 0.00000 0.00000 0.03481
13 8PY 0.18038 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.02039 -0.17607 0.00000
15 9PX 0.00000 0.40573 0.00000 0.00000 0.57868
16 9PY -0.40573 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.39958 -0.16766 0.00000
18 10D 0 0.00000 0.00000 -0.15297 0.03110 0.00000
19 10D+1 0.00000 0.31303 0.00000 0.00000 -0.00454
20 10D-1 -0.31303 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.43903 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.43903 0.00000 0.00000 -0.11029
23 11D 0 0.00000 0.00000 -0.09327 0.03579 0.00000
24 11D+1 0.00000 -0.00756 0.00000 0.00000 -0.08651
25 11D-1 0.00756 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.14793 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 -0.14793 0.00000 0.00000 -0.10647
28 12F 0 0.00000 0.00000 -0.06380 0.00586 0.00000
29 12F+1 0.00000 0.05334 0.00000 0.00000 0.16112
30 12F-1 -0.05334 0.00000 0.00000 0.00000 0.00000
31 12F+2 -0.02140 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.02140 0.00000 0.00000 -0.15472
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.09180 -0.21388 0.00000
35 2 Si 1S 0.00000 0.00000 0.00182 0.00684 0.00000
36 2S 0.00000 0.00000 0.06415 0.28350 0.00000
37 3S 0.00000 0.00000 0.15459 0.68329 0.00000
38 4S 0.00000 0.00000 -0.11219 -0.40178 0.00000
39 5S 0.00000 0.00000 0.17393 -0.12612 0.00000
40 6PX 0.00000 0.09147 0.00000 0.00000 -0.00516
41 6PY -0.09147 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.01947 -0.07337 0.00000
43 7PX 0.00000 0.48008 0.00000 0.00000 0.19600
44 7PY -0.48008 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 -0.07545 -0.43918 0.00000
46 8PX 0.00000 -0.18038 0.00000 0.00000 -0.03481
47 8PY 0.18038 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 -0.02039 0.17607 0.00000
49 9PX 0.00000 0.40573 0.00000 0.00000 -0.57868
50 9PY -0.40573 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.39958 0.16766 0.00000
52 10D 0 0.00000 0.00000 0.15297 0.03110 0.00000
53 10D+1 0.00000 -0.31303 0.00000 0.00000 -0.00454
54 10D-1 0.31303 0.00000 0.00000 0.00000 0.00000
55 10D+2 -0.43903 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.43903 0.00000 0.00000 -0.11029
57 11D 0 0.00000 0.00000 0.09327 0.03579 0.00000
58 11D+1 0.00000 0.00756 0.00000 0.00000 -0.08651
59 11D-1 -0.00756 0.00000 0.00000 0.00000 0.00000
60 11D+2 -0.14793 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.14793 0.00000 0.00000 -0.10647
62 12F 0 0.00000 0.00000 -0.06380 -0.00586 0.00000
63 12F+1 0.00000 0.05334 0.00000 0.00000 -0.16112
64 12F-1 -0.05334 0.00000 0.00000 0.00000 0.00000
65 12F+2 -0.02140 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.02140 0.00000 0.00000 0.15472
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.09180 0.21388 0.00000
69 3 H 1S -0.15237 0.00000 -0.01921 0.01848 0.00000
70 2S 0.63144 0.00000 0.05976 -0.24582 0.00000
71 3S 0.33869 0.00000 -0.10928 0.03807 0.00000
72 4PX 0.00000 0.14827 0.00000 0.00000 0.42125
73 4PY 0.01998 0.00000 -0.07416 0.02764 0.00000
74 4PZ -0.00180 0.00000 0.12850 -0.12077 0.00000
75 5PX 0.00000 -0.03590 0.00000 0.00000 -0.13257
76 5PY -0.21714 0.00000 0.01822 0.11810 0.00000
77 5PZ -0.07124 0.00000 -0.05635 0.09885 0.00000
78 6D 0 0.20493 0.00000 0.12755 -0.17174 0.00000
79 6D+1 0.00000 -0.52792 0.00000 0.00000 -0.09976
80 6D-1 -0.05628 0.00000 -0.27043 0.27456 0.00000
81 6D+2 -0.06275 0.00000 -0.27246 0.24657 0.00000
82 6D-2 0.00000 -0.05405 0.00000 0.00000 -0.44702
83 4 H 1S 0.07618 -0.13195 -0.01921 0.01848 0.06486
84 2S -0.31572 0.54684 0.05976 -0.24582 -0.06634
85 3S -0.16935 0.29332 -0.10928 0.03807 0.35053
86 4PX 0.07286 0.02208 0.06423 -0.02394 -0.02521
87 4PY -0.10621 -0.07286 0.03708 -0.01382 -0.25776
88 4PZ 0.00090 -0.00156 0.12850 -0.12077 0.06143
89 5PX -0.10957 0.15388 -0.01578 -0.10228 0.05359
90 5PY -0.02736 0.10957 -0.00911 -0.05905 0.10748
91 5PZ 0.03562 -0.06169 -0.05635 0.09885 0.02047
92 6D 0 -0.10246 0.17747 0.12755 -0.17174 0.03585
93 6D+1 -0.25297 -0.08977 0.23420 -0.23778 0.07288
94 6D-1 0.38187 0.25297 0.13521 -0.13728 0.09968
95 6D+2 0.02485 0.05058 0.13623 -0.12328 0.22612
96 6D-2 -0.05058 0.03355 0.23596 -0.21353 -0.05537
97 5 H 1S 0.07618 0.13195 -0.01921 0.01848 -0.06486
98 2S -0.31572 -0.54684 0.05976 -0.24582 0.06634
99 3S -0.16935 -0.29332 -0.10928 0.03807 -0.35053
100 4PX -0.07286 0.02208 -0.06423 0.02394 -0.02521
101 4PY -0.10621 0.07286 0.03708 -0.01382 0.25776
102 4PZ 0.00090 0.00156 0.12850 -0.12077 -0.06143
103 5PX 0.10957 0.15388 0.01578 0.10228 0.05359
104 5PY -0.02736 -0.10957 -0.00911 -0.05905 -0.10748
105 5PZ 0.03562 0.06169 -0.05635 0.09885 -0.02047
106 6D 0 -0.10246 -0.17747 0.12755 -0.17174 -0.03585
107 6D+1 0.25297 -0.08977 -0.23420 0.23778 0.07288
108 6D-1 0.38187 -0.25297 0.13521 -0.13728 -0.09968
109 6D+2 0.02485 -0.05058 0.13623 -0.12328 -0.22612
110 6D-2 0.05058 0.03355 -0.23596 0.21353 -0.05537
111 6 H 1S 0.15237 0.00000 0.01921 0.01848 0.00000
112 2S -0.63144 0.00000 -0.05976 -0.24582 0.00000
113 3S -0.33869 0.00000 0.10928 0.03807 0.00000
114 4PX 0.00000 0.14827 0.00000 0.00000 -0.42125
115 4PY 0.01998 0.00000 -0.07416 -0.02764 0.00000
116 4PZ -0.00180 0.00000 0.12850 0.12077 0.00000
117 5PX 0.00000 -0.03590 0.00000 0.00000 0.13257
118 5PY -0.21714 0.00000 0.01822 -0.11810 0.00000
119 5PZ -0.07124 0.00000 -0.05635 -0.09885 0.00000
120 6D 0 -0.20493 0.00000 -0.12755 -0.17174 0.00000
121 6D+1 0.00000 0.52792 0.00000 0.00000 -0.09976
122 6D-1 0.05628 0.00000 0.27043 0.27456 0.00000
123 6D+2 0.06275 0.00000 0.27246 0.24657 0.00000
124 6D-2 0.00000 0.05405 0.00000 0.00000 -0.44702
125 7 H 1S -0.07618 -0.13195 0.01921 0.01848 -0.06486
126 2S 0.31572 0.54684 -0.05976 -0.24582 0.06634
127 3S 0.16935 0.29332 0.10928 0.03807 -0.35053
128 4PX -0.07286 0.02208 -0.06423 -0.02394 0.02521
129 4PY -0.10621 0.07286 0.03708 0.01382 -0.25776
130 4PZ 0.00090 0.00156 0.12850 0.12077 0.06143
131 5PX 0.10957 0.15388 0.01578 -0.10228 -0.05359
132 5PY -0.02736 -0.10957 -0.00911 0.05905 0.10748
133 5PZ 0.03562 0.06169 -0.05635 -0.09885 0.02047
134 6D 0 0.10246 0.17747 -0.12755 -0.17174 -0.03585
135 6D+1 -0.25297 0.08977 0.23420 0.23778 0.07288
136 6D-1 -0.38187 0.25297 -0.13521 -0.13728 -0.09968
137 6D+2 -0.02485 0.05058 -0.13623 -0.12328 -0.22612
138 6D-2 -0.05058 -0.03355 0.23596 0.21353 -0.05537
139 8 H 1S -0.07618 0.13195 0.01921 0.01848 0.06486
140 2S 0.31572 -0.54684 -0.05976 -0.24582 -0.06634
141 3S 0.16935 -0.29332 0.10928 0.03807 0.35053
142 4PX 0.07286 0.02208 0.06423 0.02394 0.02521
143 4PY -0.10621 -0.07286 0.03708 0.01382 0.25776
144 4PZ 0.00090 -0.00156 0.12850 0.12077 -0.06143
145 5PX -0.10957 0.15388 -0.01578 0.10228 -0.05359
146 5PY -0.02736 0.10957 -0.00911 0.05905 -0.10748
147 5PZ 0.03562 -0.06169 -0.05635 -0.09885 -0.02047
148 6D 0 0.10246 -0.17747 -0.12755 -0.17174 0.03585
149 6D+1 0.25297 0.08977 -0.23420 -0.23778 0.07288
150 6D-1 -0.38187 -0.25297 -0.13521 -0.13728 0.09968
151 6D+2 -0.02485 -0.05058 -0.13623 -0.12328 0.22612
152 6D-2 0.05058 -0.03355 -0.23596 -0.21353 -0.05537
116 117 118 119 120
(EG)--V (A1G)--V (A2U)--V (A1G)--V (EU)--V
Eigenvalues -- 3.85996 3.86226 3.87806 3.89587 3.90994
1 1 Si 1S 0.00000 0.00777 -0.00153 0.01246 0.00000
2 2S 0.00000 0.74073 0.59930 0.98005 0.00000
3 3S 0.00000 1.55818 1.04555 2.07061 0.00000
4 4S 0.00000 -0.99037 -0.91579 -1.40874 0.00000
5 5S 0.00000 0.32755 -0.04817 -0.16800 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00516 0.00000 0.00000 0.00000 -0.05164
8 6PZ 0.00000 0.11232 -0.01915 0.13903 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -0.19600 0.00000 0.00000 0.00000 -0.48395
11 7PZ 0.00000 0.01196 -0.26205 0.59547 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.03481 0.00000 0.00000 0.00000 0.14953
14 8PZ 0.00000 -0.20754 0.09633 -0.32311 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.57868 0.00000 0.00000 0.00000 -0.00313
17 9PZ 0.00000 0.43294 0.29826 0.03280 0.00000
18 10D 0 0.00000 -0.47493 0.03378 -0.35871 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.00454 0.00000 0.00000 0.00000 -0.07950
21 10D+2 -0.11029 0.00000 0.00000 0.00000 0.33652
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.03946 -0.01173 0.05383 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 -0.08651 0.00000 0.00000 0.00000 -0.22277
26 11D+2 -0.10647 0.00000 0.00000 0.00000 -0.13113
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.12143 0.06496 -0.19661 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.16112 0.00000 0.00000 0.00000 -0.04232
31 12F+2 -0.15472 0.00000 0.00000 0.00000 -0.07354
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 -0.26559 -0.15089 -0.08257 0.00000
35 2 Si 1S 0.00000 0.00777 0.00153 0.01246 0.00000
36 2S 0.00000 0.74073 -0.59930 0.98005 0.00000
37 3S 0.00000 1.55818 -1.04555 2.07061 0.00000
38 4S 0.00000 -0.99037 0.91579 -1.40874 0.00000
39 5S 0.00000 0.32755 0.04817 -0.16800 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY -0.00516 0.00000 0.00000 0.00000 -0.05164
42 6PZ 0.00000 -0.11232 -0.01915 -0.13903 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.19600 0.00000 0.00000 0.00000 -0.48395
45 7PZ 0.00000 -0.01196 -0.26205 -0.59547 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY -0.03481 0.00000 0.00000 0.00000 0.14953
48 8PZ 0.00000 0.20754 0.09633 0.32311 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY -0.57868 0.00000 0.00000 0.00000 -0.00313
51 9PZ 0.00000 -0.43294 0.29826 -0.03280 0.00000
52 10D 0 0.00000 -0.47493 -0.03378 -0.35871 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 -0.00454 0.00000 0.00000 0.00000 0.07950
55 10D+2 -0.11029 0.00000 0.00000 0.00000 -0.33652
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.03946 0.01173 0.05383 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 -0.08651 0.00000 0.00000 0.00000 0.22277
60 11D+2 -0.10647 0.00000 0.00000 0.00000 0.13113
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.12143 0.06496 0.19661 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 -0.16112 0.00000 0.00000 0.00000 -0.04232
65 12F+2 0.15472 0.00000 0.00000 0.00000 -0.07354
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.26559 -0.15089 0.08257 0.00000
69 3 H 1S -0.07489 -0.00881 -0.05301 0.09602 -0.17325
70 2S 0.07660 -0.31993 -0.03148 -0.58816 0.53862
71 3S -0.40475 -0.24686 -0.17563 -0.01759 -0.06234
72 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
73 4PY -0.17403 -0.30116 -0.28210 -0.01153 -0.24672
74 4PZ -0.07094 0.05552 0.11518 -0.21604 0.13661
75 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
76 5PY 0.11565 0.29586 0.20299 0.26293 -0.00133
77 5PZ -0.02363 0.10227 -0.00052 0.18260 -0.11348
78 6D 0 -0.04140 -0.27477 -0.32355 0.19421 -0.06677
79 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D-1 0.13043 -0.03695 0.01236 0.18611 -0.14150
81 6D+2 0.07518 -0.15644 -0.07711 -0.20691 -0.06705
82 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
83 4 H 1S 0.03745 -0.00881 -0.05301 0.09602 0.08663
84 2S -0.03830 -0.31993 -0.03148 -0.58816 -0.26931
85 3S 0.20238 -0.24686 -0.17563 -0.01759 0.03117
86 4PX -0.25776 0.26081 0.24430 0.00999 -0.24844
87 4PY 0.27243 0.15058 0.14105 0.00577 0.18360
88 4PZ 0.03547 0.05552 0.11518 -0.21604 -0.06831
89 5PX 0.10748 -0.25622 -0.17579 -0.22771 0.06328
90 5PY -0.07052 -0.14793 -0.10149 -0.13147 -0.11094
91 5PZ 0.01182 0.10227 -0.00052 0.18260 0.05674
92 6D 0 0.02070 -0.27477 -0.32355 0.19421 0.03339
93 6D+1 0.09968 0.03200 -0.01070 -0.16117 -0.10313
94 6D-1 -0.04221 0.01848 -0.00618 -0.09305 0.03713
95 6D+2 -0.31647 0.07822 0.03855 0.10345 -0.35550
96 6D-2 0.22612 0.13548 0.06678 0.17919 0.16654
97 5 H 1S 0.03745 -0.00881 -0.05301 0.09602 0.08663
98 2S -0.03830 -0.31993 -0.03148 -0.58816 -0.26931
99 3S 0.20238 -0.24686 -0.17563 -0.01759 0.03117
100 4PX 0.25776 -0.26081 -0.24430 -0.00999 0.24844
101 4PY 0.27243 0.15058 0.14105 0.00577 0.18360
102 4PZ 0.03547 0.05552 0.11518 -0.21604 -0.06831
103 5PX -0.10748 0.25622 0.17579 0.22771 -0.06328
104 5PY -0.07052 -0.14793 -0.10149 -0.13147 -0.11094
105 5PZ 0.01182 0.10227 -0.00052 0.18260 0.05674
106 6D 0 0.02070 -0.27477 -0.32355 0.19421 0.03339
107 6D+1 -0.09968 -0.03200 0.01070 0.16117 0.10313
108 6D-1 -0.04221 0.01848 -0.00618 -0.09305 0.03713
109 6D+2 -0.31647 0.07822 0.03855 0.10345 -0.35550
110 6D-2 -0.22612 -0.13548 -0.06678 -0.17919 -0.16654
111 6 H 1S -0.07489 -0.00881 0.05301 0.09602 0.17325
112 2S 0.07660 -0.31993 0.03148 -0.58816 -0.53862
113 3S -0.40475 -0.24686 0.17563 -0.01759 0.06234
114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
115 4PY 0.17403 0.30116 -0.28210 0.01153 -0.24672
116 4PZ 0.07094 -0.05552 0.11518 0.21604 0.13661
117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
118 5PY -0.11565 -0.29586 0.20299 -0.26293 -0.00133
119 5PZ 0.02363 -0.10227 -0.00052 -0.18260 -0.11348
120 6D 0 -0.04140 -0.27477 0.32355 0.19421 0.06677
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
122 6D-1 0.13043 -0.03695 -0.01236 0.18611 0.14150
123 6D+2 0.07518 -0.15644 0.07711 -0.20691 0.06705
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
125 7 H 1S 0.03745 -0.00881 0.05301 0.09602 -0.08663
126 2S -0.03830 -0.31993 0.03148 -0.58816 0.26931
127 3S 0.20238 -0.24686 0.17563 -0.01759 -0.03117
128 4PX -0.25776 0.26081 -0.24430 0.00999 0.24844
129 4PY -0.27243 -0.15058 0.14105 -0.00577 0.18360
130 4PZ -0.03547 -0.05552 0.11518 0.21604 -0.06831
131 5PX 0.10748 -0.25622 0.17579 -0.22771 -0.06328
132 5PY 0.07052 0.14793 -0.10149 0.13147 -0.11094
133 5PZ -0.01182 -0.10227 -0.00052 -0.18260 0.05674
134 6D 0 0.02070 -0.27477 0.32355 0.19421 -0.03339
135 6D+1 -0.09968 -0.03200 -0.01070 0.16117 -0.10313
136 6D-1 -0.04221 0.01848 0.00618 -0.09305 -0.03713
137 6D+2 -0.31647 0.07822 -0.03855 0.10345 0.35550
138 6D-2 -0.22612 -0.13548 0.06678 -0.17919 0.16654
139 8 H 1S 0.03745 -0.00881 0.05301 0.09602 -0.08663
140 2S -0.03830 -0.31993 0.03148 -0.58816 0.26931
141 3S 0.20238 -0.24686 0.17563 -0.01759 -0.03117
142 4PX 0.25776 -0.26081 0.24430 -0.00999 -0.24844
143 4PY -0.27243 -0.15058 0.14105 -0.00577 0.18360
144 4PZ -0.03547 -0.05552 0.11518 0.21604 -0.06831
145 5PX -0.10748 0.25622 -0.17579 0.22771 0.06328
146 5PY 0.07052 0.14793 -0.10149 0.13147 -0.11094
147 5PZ -0.01182 -0.10227 -0.00052 -0.18260 0.05674
148 6D 0 0.02070 -0.27477 0.32355 0.19421 -0.03339
149 6D+1 0.09968 0.03200 0.01070 -0.16117 0.10313
150 6D-1 -0.04221 0.01848 0.00618 -0.09305 -0.03713
151 6D+2 -0.31647 0.07822 -0.03855 0.10345 0.35550
152 6D-2 0.22612 0.13548 -0.06678 0.17919 -0.16654
121 122 123 124 125
(EU)--V (A1U)--V (EU)--V (EU)--V (A2U)--V
Eigenvalues -- 3.90994 3.95165 3.96204 3.96204 3.99115
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00007
2 2S 0.00000 0.00000 0.00000 0.00000 0.75627
3 3S 0.00000 0.00000 0.00000 0.00000 1.34197
4 4S 0.00000 0.00000 0.00000 0.00000 -1.18617
5 5S 0.00000 0.00000 0.00000 0.00000 -0.12077
6 6PX 0.05164 0.00000 0.09192 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.09192 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00234
9 7PX 0.48395 0.00000 0.75140 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.75140 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.27286
12 8PX -0.14953 0.00000 -0.24349 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.24349 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.03621
15 9PX 0.00313 0.00000 -0.08191 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.08191 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.10917
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.08648
19 10D+1 0.07950 0.00000 0.17267 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.17267 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.25537 0.00000
22 10D-2 -0.33652 0.00000 -0.25537 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.27021
24 11D+1 0.22277 0.00000 -0.08116 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 -0.08116 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.11574 0.00000
27 11D-2 0.13113 0.00000 -0.11574 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.26299
29 12F+1 0.04232 0.00000 -0.27117 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 -0.27117 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.14545 0.00000
32 12F-2 0.07354 0.00000 0.14545 0.00000 0.00000
33 12F+3 0.00000 0.36667 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.12817
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00007
36 2S 0.00000 0.00000 0.00000 0.00000 -0.75627
37 3S 0.00000 0.00000 0.00000 0.00000 -1.34197
38 4S 0.00000 0.00000 0.00000 0.00000 1.18617
39 5S 0.00000 0.00000 0.00000 0.00000 0.12077
40 6PX 0.05164 0.00000 0.09192 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.09192 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00234
43 7PX 0.48395 0.00000 0.75140 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.75140 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.27286
46 8PX -0.14953 0.00000 -0.24349 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 -0.24349 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.03621
49 9PX 0.00313 0.00000 -0.08191 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 -0.08191 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.10917
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.08648
53 10D+1 -0.07950 0.00000 -0.17267 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 -0.17267 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.25537 0.00000
56 10D-2 0.33652 0.00000 0.25537 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 -0.27021
58 11D+1 -0.22277 0.00000 0.08116 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.08116 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.11574 0.00000
61 11D-2 -0.13113 0.00000 0.11574 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 -0.26299
63 12F+1 0.04232 0.00000 -0.27117 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 -0.27117 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.14545 0.00000
66 12F-2 0.07354 0.00000 0.14545 0.00000 0.00000
67 12F+3 0.00000 0.36667 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.12817
69 3 H 1S 0.00000 0.00000 0.00000 0.18768 -0.01312
70 2S 0.00000 0.00000 0.00000 -0.67057 -0.05041
71 3S 0.00000 0.00000 0.00000 0.14548 -0.02098
72 4PX -0.32704 0.39303 -0.11987 0.00000 0.00000
73 4PY 0.00000 0.00000 0.00000 0.01596 -0.11880
74 4PZ 0.00000 0.00000 0.00000 0.49475 -0.31547
75 5PX 0.14748 -0.07504 0.01857 0.00000 0.00000
76 5PY 0.00000 0.00000 0.00000 0.12843 0.11049
77 5PZ 0.00000 0.00000 0.00000 -0.05523 0.14474
78 6D 0 0.00000 0.00000 0.00000 -0.16509 0.11515
79 6D+1 -0.09668 -0.24789 0.00012 0.00000 0.00000
80 6D-1 0.00000 0.00000 0.00000 -0.34156 0.18495
81 6D+2 0.00000 0.00000 0.00000 -0.16916 -0.22099
82 6D-2 0.45166 -0.17416 0.16758 0.00000 0.00000
83 4 H 1S -0.15004 0.00000 -0.16253 -0.09384 -0.01312
84 2S 0.46646 0.00000 0.58073 0.33528 -0.05041
85 3S -0.05399 0.00000 -0.12599 -0.07274 -0.02098
86 4PX 0.10328 -0.19652 -0.01800 0.05882 0.10288
87 4PY 0.24844 0.34038 0.05882 -0.08591 0.05940
88 4PZ 0.11831 0.00000 -0.42847 -0.24738 -0.31547
89 5PX 0.03787 0.03752 0.10097 0.04757 -0.09568
90 5PY -0.06328 -0.06498 0.04757 0.04604 -0.05524
91 5PZ -0.09827 0.00000 0.04783 0.02761 0.14474
92 6D 0 -0.05783 0.00000 0.14297 0.08255 0.11515
93 6D+1 0.08196 0.12395 -0.25614 -0.14795 -0.16017
94 6D-1 0.10313 -0.21468 -0.14795 -0.08530 -0.09247
95 6D+2 -0.16654 -0.15082 -0.14581 0.08339 0.11050
96 6D-2 0.16320 0.08708 -0.08498 -0.14581 0.19139
97 5 H 1S 0.15004 0.00000 0.16253 -0.09384 -0.01312
98 2S -0.46646 0.00000 -0.58073 0.33528 -0.05041
99 3S 0.05399 0.00000 0.12599 -0.07274 -0.02098
100 4PX 0.10328 -0.19652 -0.01800 -0.05882 -0.10288
101 4PY -0.24844 -0.34038 -0.05882 -0.08591 0.05940
102 4PZ -0.11831 0.00000 0.42847 -0.24738 -0.31547
103 5PX 0.03787 0.03752 0.10097 -0.04757 0.09568
104 5PY 0.06328 0.06498 -0.04757 0.04604 -0.05524
105 5PZ 0.09827 0.00000 -0.04783 0.02761 0.14474
106 6D 0 0.05783 0.00000 -0.14297 0.08255 0.11515
107 6D+1 0.08196 0.12395 -0.25614 0.14795 0.16017
108 6D-1 -0.10313 0.21468 0.14795 -0.08530 -0.09247
109 6D+2 0.16654 0.15082 0.14581 0.08339 0.11050
110 6D-2 0.16320 0.08708 -0.08498 0.14581 -0.19139
111 6 H 1S 0.00000 0.00000 0.00000 -0.18768 0.01312
112 2S 0.00000 0.00000 0.00000 0.67057 0.05041
113 3S 0.00000 0.00000 0.00000 -0.14548 0.02098
114 4PX -0.32704 0.39303 -0.11987 0.00000 0.00000
115 4PY 0.00000 0.00000 0.00000 0.01596 -0.11880
116 4PZ 0.00000 0.00000 0.00000 0.49475 -0.31547
117 5PX 0.14748 -0.07504 0.01857 0.00000 0.00000
118 5PY 0.00000 0.00000 0.00000 0.12843 0.11049
119 5PZ 0.00000 0.00000 0.00000 -0.05523 0.14474
120 6D 0 0.00000 0.00000 0.00000 0.16509 -0.11515
121 6D+1 0.09668 0.24789 -0.00012 0.00000 0.00000
122 6D-1 0.00000 0.00000 0.00000 0.34156 -0.18495
123 6D+2 0.00000 0.00000 0.00000 0.16916 0.22099
124 6D-2 -0.45166 0.17416 -0.16758 0.00000 0.00000
125 7 H 1S -0.15004 0.00000 -0.16253 0.09384 0.01312
126 2S 0.46646 0.00000 0.58073 -0.33528 0.05041
127 3S -0.05399 0.00000 -0.12599 0.07274 0.02098
128 4PX 0.10328 -0.19652 -0.01800 -0.05882 -0.10288
129 4PY -0.24844 -0.34038 -0.05882 -0.08591 0.05940
130 4PZ -0.11831 0.00000 0.42847 -0.24738 -0.31547
131 5PX 0.03787 0.03752 0.10097 -0.04757 0.09568
132 5PY 0.06328 0.06498 -0.04757 0.04604 -0.05524
133 5PZ 0.09827 0.00000 -0.04783 0.02761 0.14474
134 6D 0 -0.05783 0.00000 0.14297 -0.08255 -0.11515
135 6D+1 -0.08196 -0.12395 0.25614 -0.14795 -0.16017
136 6D-1 0.10313 -0.21468 -0.14795 0.08530 0.09247
137 6D+2 -0.16654 -0.15082 -0.14581 -0.08339 -0.11050
138 6D-2 -0.16320 -0.08708 0.08498 -0.14581 0.19139
139 8 H 1S 0.15004 0.00000 0.16253 0.09384 0.01312
140 2S -0.46646 0.00000 -0.58073 -0.33528 0.05041
141 3S 0.05399 0.00000 0.12599 0.07274 0.02098
142 4PX 0.10328 -0.19652 -0.01800 0.05882 0.10288
143 4PY 0.24844 0.34038 0.05882 -0.08591 0.05940
144 4PZ 0.11831 0.00000 -0.42847 -0.24738 -0.31547
145 5PX 0.03787 0.03752 0.10097 0.04757 -0.09568
146 5PY -0.06328 -0.06498 0.04757 0.04604 -0.05524
147 5PZ -0.09827 0.00000 0.04783 0.02761 0.14474
148 6D 0 0.05783 0.00000 -0.14297 -0.08255 -0.11515
149 6D+1 -0.08196 -0.12395 0.25614 0.14795 0.16017
150 6D-1 -0.10313 0.21468 0.14795 0.08530 0.09247
151 6D+2 0.16654 0.15082 0.14581 -0.08339 -0.11050
152 6D-2 -0.16320 -0.08708 0.08498 0.14581 -0.19139
126 127 128 129 130
(A2G)--V (EG)--V (EG)--V (A1U)--V (EU)--V
Eigenvalues -- 4.00682 4.02389 4.02389 4.15930 4.19453
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 6PX 0.00000 0.00000 0.04921 0.00000 0.00814
7 6PY 0.00000 0.04921 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.19649 0.00000 0.32660
10 7PY 0.00000 0.19649 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.11717 0.00000 -0.07145
13 8PY 0.00000 -0.11717 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.28821 0.00000 0.01301
16 9PY 0.00000 0.28821 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 -0.33566 0.00000 -0.04700
20 10D-1 0.00000 -0.33566 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.12742 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 -0.12742 0.00000 0.05792
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.23432 0.00000 -0.00708
25 11D-1 0.00000 0.23432 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.09487 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.09487 0.00000 -0.12617
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.53328 0.00000 -0.20292
30 12F-1 0.00000 0.53328 0.00000 0.00000 0.00000
31 12F+2 0.00000 -0.10061 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 -0.10061 0.00000 0.05322
33 12F+3 0.23636 0.00000 0.00000 0.47996 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PX 0.00000 0.00000 -0.04921 0.00000 0.00814
41 6PY 0.00000 -0.04921 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 -0.19649 0.00000 0.32660
44 7PY 0.00000 -0.19649 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.11717 0.00000 -0.07145
47 8PY 0.00000 0.11717 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 -0.28821 0.00000 0.01301
50 9PY 0.00000 -0.28821 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 -0.33566 0.00000 0.04700
54 10D-1 0.00000 -0.33566 0.00000 0.00000 0.00000
55 10D+2 0.00000 -0.12742 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 -0.12742 0.00000 -0.05792
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.23432 0.00000 0.00708
59 11D-1 0.00000 0.23432 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.09487 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.09487 0.00000 0.12617
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 -0.53328 0.00000 -0.20292
64 12F-1 0.00000 -0.53328 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.10061 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.10061 0.00000 0.05322
67 12F+3 -0.23636 0.00000 0.00000 0.47996 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
69 3 H 1S 0.00000 0.06138 0.00000 0.00000 0.00000
70 2S 0.00000 -0.12080 0.00000 0.00000 0.00000
71 3S 0.00000 -0.08133 0.00000 0.00000 0.00000
72 4PX 0.48817 0.00000 -0.04605 -0.34742 0.41827
73 4PY 0.00000 0.16979 0.00000 0.00000 0.00000
74 4PZ 0.00000 -0.29424 0.00000 0.00000 0.00000
75 5PX -0.19472 0.00000 0.06697 0.42996 -0.34284
76 5PY 0.00000 0.00783 0.00000 0.00000 0.00000
77 5PZ 0.00000 0.02985 0.00000 0.00000 0.00000
78 6D 0 0.00000 0.12699 0.00000 0.00000 0.00000
79 6D+1 -0.14486 0.00000 -0.12645 -0.25337 0.09054
80 6D-1 0.00000 0.46476 0.00000 0.00000 0.00000
81 6D+2 0.00000 0.27831 0.00000 0.00000 0.00000
82 6D-2 -0.06950 0.00000 0.12404 -0.29613 0.08641
83 4 H 1S 0.00000 -0.03069 -0.05316 0.00000 -0.04670
84 2S 0.00000 0.06040 0.10462 0.00000 0.20660
85 3S 0.00000 0.04066 0.07043 0.00000 -0.09830
86 4PX -0.24408 0.09346 0.11583 0.17371 0.46532
87 4PY 0.42277 0.00791 0.09346 -0.30087 0.02717
88 4PZ 0.00000 0.14712 0.25482 0.00000 0.22824
89 5PX 0.09736 -0.02561 0.02261 -0.21498 -0.28152
90 5PY -0.16863 0.05218 -0.02561 0.37236 0.03540
91 5PZ 0.00000 -0.01493 -0.02585 0.00000 -0.29429
92 6D 0 0.00000 -0.06350 -0.10998 0.00000 0.10745
93 6D+1 0.07243 0.25600 0.31696 0.12669 -0.16069
94 6D-1 -0.12545 0.02135 0.25600 -0.21943 -0.14505
95 6D+2 -0.06019 0.16261 0.06680 -0.25645 -0.07628
96 6D-2 0.03475 0.06680 0.23974 0.14806 -0.04572
97 5 H 1S 0.00000 -0.03069 0.05316 0.00000 0.04670
98 2S 0.00000 0.06040 -0.10462 0.00000 -0.20660
99 3S 0.00000 0.04066 -0.07043 0.00000 0.09830
100 4PX -0.24408 -0.09346 0.11583 0.17371 0.46532
101 4PY -0.42277 0.00791 -0.09346 0.30087 -0.02717
102 4PZ 0.00000 0.14712 -0.25482 0.00000 -0.22824
103 5PX 0.09736 0.02561 0.02261 -0.21498 -0.28152
104 5PY 0.16863 0.05218 0.02561 -0.37236 -0.03540
105 5PZ 0.00000 -0.01493 0.02585 0.00000 0.29429
106 6D 0 0.00000 -0.06350 0.10998 0.00000 -0.10745
107 6D+1 0.07243 -0.25600 0.31696 0.12669 -0.16069
108 6D-1 0.12545 0.02135 -0.25600 0.21943 0.14505
109 6D+2 0.06019 0.16261 -0.06680 0.25645 0.07628
110 6D-2 0.03475 -0.06680 0.23974 0.14806 -0.04572
111 6 H 1S 0.00000 0.06138 0.00000 0.00000 0.00000
112 2S 0.00000 -0.12080 0.00000 0.00000 0.00000
113 3S 0.00000 -0.08133 0.00000 0.00000 0.00000
114 4PX -0.48817 0.00000 0.04605 -0.34742 0.41827
115 4PY 0.00000 -0.16979 0.00000 0.00000 0.00000
116 4PZ 0.00000 0.29424 0.00000 0.00000 0.00000
117 5PX 0.19472 0.00000 -0.06697 0.42996 -0.34284
118 5PY 0.00000 -0.00783 0.00000 0.00000 0.00000
119 5PZ 0.00000 -0.02985 0.00000 0.00000 0.00000
120 6D 0 0.00000 0.12699 0.00000 0.00000 0.00000
121 6D+1 -0.14486 0.00000 -0.12645 0.25337 -0.09054
122 6D-1 0.00000 0.46476 0.00000 0.00000 0.00000
123 6D+2 0.00000 0.27831 0.00000 0.00000 0.00000
124 6D-2 -0.06950 0.00000 0.12404 0.29613 -0.08641
125 7 H 1S 0.00000 -0.03069 0.05316 0.00000 -0.04670
126 2S 0.00000 0.06040 -0.10462 0.00000 0.20660
127 3S 0.00000 0.04066 -0.07043 0.00000 -0.09830
128 4PX 0.24408 0.09346 -0.11583 0.17371 0.46532
129 4PY 0.42277 -0.00791 0.09346 0.30087 -0.02717
130 4PZ 0.00000 -0.14712 0.25482 0.00000 -0.22824
131 5PX -0.09736 -0.02561 -0.02261 -0.21498 -0.28152
132 5PY -0.16863 -0.05218 -0.02561 -0.37236 -0.03540
133 5PZ 0.00000 0.01493 -0.02585 0.00000 0.29429
134 6D 0 0.00000 -0.06350 0.10998 0.00000 0.10745
135 6D+1 0.07243 -0.25600 0.31696 -0.12669 0.16069
136 6D-1 0.12545 0.02135 -0.25600 -0.21943 -0.14505
137 6D+2 0.06019 0.16261 -0.06680 -0.25645 -0.07628
138 6D-2 0.03475 -0.06680 0.23974 -0.14806 0.04572
139 8 H 1S 0.00000 -0.03069 -0.05316 0.00000 0.04670
140 2S 0.00000 0.06040 0.10462 0.00000 -0.20660
141 3S 0.00000 0.04066 0.07043 0.00000 0.09830
142 4PX 0.24408 -0.09346 -0.11583 0.17371 0.46532
143 4PY -0.42277 -0.00791 -0.09346 -0.30087 0.02717
144 4PZ 0.00000 -0.14712 -0.25482 0.00000 0.22824
145 5PX -0.09736 0.02561 -0.02261 -0.21498 -0.28152
146 5PY 0.16863 -0.05218 0.02561 0.37236 0.03540
147 5PZ 0.00000 0.01493 0.02585 0.00000 -0.29429
148 6D 0 0.00000 -0.06350 -0.10998 0.00000 -0.10745
149 6D+1 0.07243 0.25600 0.31696 -0.12669 0.16069
150 6D-1 -0.12545 0.02135 0.25600 0.21943 0.14505
151 6D+2 -0.06019 0.16261 0.06680 0.25645 0.07628
152 6D-2 0.03475 0.06680 0.23974 -0.14806 0.04572
131 132 133 134 135
(EU)--V (EG)--V (EG)--V (A2G)--V (A1G)--V
Eigenvalues -- 4.19453 4.20237 4.20237 4.27888 4.30076
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00025
2 2S 0.00000 0.00000 0.00000 0.00000 0.22806
3 3S 0.00000 0.00000 0.00000 0.00000 0.36287
4 4S 0.00000 0.00000 0.00000 0.00000 -0.42346
5 5S 0.00000 0.00000 0.00000 0.00000 -0.28139
6 6PX 0.00000 0.00000 0.04072 0.00000 0.00000
7 6PY 0.00814 0.04072 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.02637
9 7PX 0.00000 0.00000 0.36534 0.00000 0.00000
10 7PY 0.32660 0.36534 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.35580
12 8PX 0.00000 0.00000 -0.13129 0.00000 0.00000
13 8PY -0.07145 -0.13129 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.08619
15 9PX 0.00000 0.00000 0.28725 0.00000 0.00000
16 9PY 0.01301 0.28725 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.06109
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.22822
19 10D+1 0.00000 0.00000 -0.19842 0.00000 0.00000
20 10D-1 -0.04700 -0.19842 0.00000 0.00000 0.00000
21 10D+2 0.05792 0.00245 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00245 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.08286
24 11D+1 0.00000 0.00000 0.05651 0.00000 0.00000
25 11D-1 -0.00708 0.05651 0.00000 0.00000 0.00000
26 11D+2 -0.12617 -0.00019 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 -0.00019 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.13188
29 12F+1 0.00000 0.00000 -0.17681 0.00000 0.00000
30 12F-1 -0.20292 -0.17681 0.00000 0.00000 0.00000
31 12F+2 0.05322 0.08993 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.08993 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.69833 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.08216
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00025
36 2S 0.00000 0.00000 0.00000 0.00000 0.22806
37 3S 0.00000 0.00000 0.00000 0.00000 0.36287
38 4S 0.00000 0.00000 0.00000 0.00000 -0.42346
39 5S 0.00000 0.00000 0.00000 0.00000 -0.28139
40 6PX 0.00000 0.00000 -0.04072 0.00000 0.00000
41 6PY 0.00814 -0.04072 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02637
43 7PX 0.00000 0.00000 -0.36534 0.00000 0.00000
44 7PY 0.32660 -0.36534 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.35580
46 8PX 0.00000 0.00000 0.13129 0.00000 0.00000
47 8PY -0.07145 0.13129 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.08619
49 9PX 0.00000 0.00000 -0.28725 0.00000 0.00000
50 9PY 0.01301 -0.28725 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.06109
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.22822
53 10D+1 0.00000 0.00000 -0.19842 0.00000 0.00000
54 10D-1 0.04700 -0.19842 0.00000 0.00000 0.00000
55 10D+2 -0.05792 0.00245 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00245 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.08286
58 11D+1 0.00000 0.00000 0.05651 0.00000 0.00000
59 11D-1 0.00708 0.05651 0.00000 0.00000 0.00000
60 11D+2 0.12617 -0.00019 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 -0.00019 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.13188
63 12F+1 0.00000 0.00000 0.17681 0.00000 0.00000
64 12F-1 -0.20292 0.17681 0.00000 0.00000 0.00000
65 12F+2 0.05322 -0.08993 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 -0.08993 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 -0.69833 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 -0.08216
69 3 H 1S 0.05392 0.06722 0.00000 0.00000 0.01644
70 2S -0.23856 -0.22316 0.00000 0.00000 -0.07486
71 3S 0.11350 -0.01468 0.00000 0.00000 0.11489
72 4PX 0.00000 0.00000 0.46736 -0.19165 0.00000
73 4PY 0.48101 0.37307 0.00000 0.00000 -0.06524
74 4PZ -0.26354 -0.33839 0.00000 0.00000 0.47628
75 5PX 0.00000 0.00000 -0.40810 0.42752 0.00000
76 5PY -0.26108 -0.22083 0.00000 0.00000 0.10721
77 5PZ 0.33982 0.39682 0.00000 0.00000 -0.46164
78 6D 0 -0.12407 -0.10468 0.00000 0.00000 0.13246
79 6D+1 0.00000 0.00000 0.12424 -0.32554 0.00000
80 6D-1 -0.24443 -0.18462 0.00000 0.00000 0.21783
81 6D+2 -0.08976 -0.11534 0.00000 0.00000 0.01162
82 6D-2 0.00000 0.00000 0.18100 -0.35521 0.00000
83 4 H 1S -0.02696 -0.03361 -0.05821 0.00000 0.01644
84 2S 0.11928 0.11158 0.19326 0.00000 -0.07486
85 3S -0.05675 0.00734 0.01271 0.00000 0.11489
86 4PX 0.02717 -0.04083 0.39664 0.09582 0.05650
87 4PY 0.43395 0.44379 -0.04083 -0.16597 0.03262
88 4PZ 0.13177 0.16920 0.29306 0.00000 0.47628
89 5PX 0.03540 0.08109 -0.26765 -0.21376 -0.09285
90 5PY -0.32240 -0.36129 0.08109 0.37024 -0.05361
91 5PZ -0.16991 -0.19841 -0.34365 0.00000 -0.46164
92 6D 0 0.06203 0.05234 0.09065 0.00000 0.13246
93 6D+1 -0.14505 -0.13374 -0.10741 0.16277 -0.18865
94 6D-1 0.00680 0.04703 -0.13374 -0.28193 -0.10892
95 6D+2 0.04237 0.10691 -0.12832 -0.30762 -0.00581
96 6D-2 -0.07628 -0.12832 -0.04126 0.17761 -0.01006
97 5 H 1S -0.02696 -0.03361 0.05821 0.00000 0.01644
98 2S 0.11928 0.11158 -0.19326 0.00000 -0.07486
99 3S -0.05675 0.00734 -0.01271 0.00000 0.11489
100 4PX -0.02717 0.04083 0.39664 0.09582 -0.05650
101 4PY 0.43395 0.44379 0.04083 0.16597 0.03262
102 4PZ 0.13177 0.16920 -0.29306 0.00000 0.47628
103 5PX -0.03540 -0.08109 -0.26765 -0.21376 0.09285
104 5PY -0.32240 -0.36129 -0.08109 -0.37024 -0.05361
105 5PZ -0.16991 -0.19841 0.34365 0.00000 -0.46164
106 6D 0 0.06203 0.05234 -0.09065 0.00000 0.13246
107 6D+1 0.14505 0.13374 -0.10741 0.16277 0.18865
108 6D-1 0.00680 0.04703 0.13374 0.28193 -0.10892
109 6D+2 0.04237 0.10691 0.12832 0.30762 -0.00581
110 6D-2 0.07628 0.12832 -0.04126 0.17761 0.01006
111 6 H 1S -0.05392 0.06722 0.00000 0.00000 0.01644
112 2S 0.23856 -0.22316 0.00000 0.00000 -0.07486
113 3S -0.11350 -0.01468 0.00000 0.00000 0.11489
114 4PX 0.00000 0.00000 -0.46736 0.19165 0.00000
115 4PY 0.48101 -0.37307 0.00000 0.00000 0.06524
116 4PZ -0.26354 0.33839 0.00000 0.00000 -0.47628
117 5PX 0.00000 0.00000 0.40810 -0.42752 0.00000
118 5PY -0.26108 0.22083 0.00000 0.00000 -0.10721
119 5PZ 0.33982 -0.39682 0.00000 0.00000 0.46164
120 6D 0 0.12407 -0.10468 0.00000 0.00000 0.13246
121 6D+1 0.00000 0.00000 0.12424 -0.32554 0.00000
122 6D-1 0.24443 -0.18462 0.00000 0.00000 0.21783
123 6D+2 0.08976 -0.11534 0.00000 0.00000 0.01162
124 6D-2 0.00000 0.00000 0.18100 -0.35521 0.00000
125 7 H 1S 0.02696 -0.03361 0.05821 0.00000 0.01644
126 2S -0.11928 0.11158 -0.19326 0.00000 -0.07486
127 3S 0.05675 0.00734 -0.01271 0.00000 0.11489
128 4PX -0.02717 -0.04083 -0.39664 -0.09582 0.05650
129 4PY 0.43395 -0.44379 -0.04083 -0.16597 -0.03262
130 4PZ 0.13177 -0.16920 0.29306 0.00000 -0.47628
131 5PX -0.03540 0.08109 0.26765 0.21376 -0.09285
132 5PY -0.32240 0.36129 0.08109 0.37024 0.05361
133 5PZ -0.16991 0.19841 -0.34365 0.00000 0.46164
134 6D 0 -0.06203 0.05234 -0.09065 0.00000 0.13246
135 6D+1 -0.14505 0.13374 -0.10741 0.16277 0.18865
136 6D-1 -0.00680 0.04703 0.13374 0.28193 -0.10892
137 6D+2 -0.04237 0.10691 0.12832 0.30762 -0.00581
138 6D-2 -0.07628 0.12832 -0.04126 0.17761 0.01006
139 8 H 1S 0.02696 -0.03361 -0.05821 0.00000 0.01644
140 2S -0.11928 0.11158 0.19326 0.00000 -0.07486
141 3S 0.05675 0.00734 0.01271 0.00000 0.11489
142 4PX 0.02717 0.04083 -0.39664 -0.09582 -0.05650
143 4PY 0.43395 -0.44379 0.04083 0.16597 -0.03262
144 4PZ 0.13177 -0.16920 -0.29306 0.00000 -0.47628
145 5PX 0.03540 -0.08109 0.26765 0.21376 0.09285
146 5PY -0.32240 0.36129 -0.08109 -0.37024 0.05361
147 5PZ -0.16991 0.19841 0.34365 0.00000 0.46164
148 6D 0 -0.06203 0.05234 0.09065 0.00000 0.13246
149 6D+1 0.14505 -0.13374 -0.10741 0.16277 -0.18865
150 6D-1 -0.00680 0.04703 -0.13374 -0.28193 -0.10892
151 6D+2 -0.04237 0.10691 -0.12832 -0.30762 -0.00581
152 6D-2 0.07628 -0.12832 -0.04126 0.17761 -0.01006
136 137 138 139 140
(EG)--V (EG)--V (A2U)--V (A2U)--V (EU)--V
Eigenvalues -- 4.32455 4.32455 4.33175 4.45809 4.47489
1 1 Si 1S 0.00000 0.00000 0.01212 0.02216 0.00000
2 2S 0.00000 0.00000 0.70999 1.03217 0.00000
3 3S 0.00000 0.00000 1.49111 2.27004 0.00000
4 4S 0.00000 0.00000 -1.13383 -1.69557 0.00000
5 5S 0.00000 0.00000 -1.00137 -1.52773 0.00000
6 6PX 0.00000 -0.03711 0.00000 0.00000 -0.00306
7 6PY -0.03711 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.02830 -0.02161 0.00000
9 7PX 0.00000 0.21872 0.00000 0.00000 0.15653
10 7PY 0.21872 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.07285 -0.21325 0.00000
12 8PX 0.00000 0.01527 0.00000 0.00000 -0.04089
13 8PY 0.01527 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.09349 0.04709 0.00000
15 9PX 0.00000 -0.34122 0.00000 0.00000 -0.23304
16 9PY -0.34122 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.15863 0.07274 0.00000
18 10D 0 0.00000 0.00000 0.31015 -0.21757 0.00000
19 10D+1 0.00000 0.51729 0.00000 0.00000 0.23966
20 10D-1 0.51729 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.04977 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.04977 0.00000 0.00000 0.41896
23 11D 0 0.00000 0.00000 0.22178 -0.11935 0.00000
24 11D+1 0.00000 0.18958 0.00000 0.00000 0.26356
25 11D-1 0.18958 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.26784 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 -0.26784 0.00000 0.00000 -0.11912
28 12F 0 0.00000 0.00000 -0.41358 -0.26497 0.00000
29 12F+1 0.00000 -0.04268 0.00000 0.00000 0.27039
30 12F-1 -0.04268 0.00000 0.00000 0.00000 0.00000
31 12F+2 -0.25700 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 -0.25700 0.00000 0.00000 -0.36503
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.01786 -0.51685 0.00000
35 2 Si 1S 0.00000 0.00000 -0.01212 -0.02216 0.00000
36 2S 0.00000 0.00000 -0.70999 -1.03217 0.00000
37 3S 0.00000 0.00000 -1.49111 -2.27004 0.00000
38 4S 0.00000 0.00000 1.13383 1.69557 0.00000
39 5S 0.00000 0.00000 1.00137 1.52773 0.00000
40 6PX 0.00000 0.03711 0.00000 0.00000 -0.00306
41 6PY 0.03711 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.02830 -0.02161 0.00000
43 7PX 0.00000 -0.21872 0.00000 0.00000 0.15653
44 7PY -0.21872 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.07285 -0.21325 0.00000
46 8PX 0.00000 -0.01527 0.00000 0.00000 -0.04089
47 8PY -0.01527 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 -0.09349 0.04709 0.00000
49 9PX 0.00000 0.34122 0.00000 0.00000 -0.23304
50 9PY 0.34122 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.15863 0.07274 0.00000
52 10D 0 0.00000 0.00000 -0.31015 0.21757 0.00000
53 10D+1 0.00000 0.51729 0.00000 0.00000 -0.23966
54 10D-1 0.51729 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.04977 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.04977 0.00000 0.00000 -0.41896
57 11D 0 0.00000 0.00000 -0.22178 0.11935 0.00000
58 11D+1 0.00000 0.18958 0.00000 0.00000 -0.26356
59 11D-1 0.18958 0.00000 0.00000 0.00000 0.00000
60 11D+2 -0.26784 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 -0.26784 0.00000 0.00000 0.11912
62 12F 0 0.00000 0.00000 -0.41358 -0.26497 0.00000
63 12F+1 0.00000 0.04268 0.00000 0.00000 0.27039
64 12F-1 0.04268 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.25700 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.25700 0.00000 0.00000 -0.36503
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.01786 -0.51685 0.00000
69 3 H 1S 0.02977 0.00000 -0.02019 -0.05229 0.00000
70 2S -0.51153 0.00000 -0.17333 -0.50670 0.00000
71 3S 0.33740 0.00000 0.21176 0.39332 0.00000
72 4PX 0.00000 0.19177 0.00000 0.00000 0.34116
73 4PY 0.44302 0.00000 0.07398 0.46038 0.00000
74 4PZ 0.57567 0.00000 0.41249 -0.05160 0.00000
75 5PX 0.00000 -0.11995 0.00000 0.00000 -0.31129
76 5PY -0.04368 0.00000 0.06625 -0.19351 0.00000
77 5PZ -0.48568 0.00000 -0.41965 0.24089 0.00000
78 6D 0 0.17094 0.00000 0.15002 -0.18464 0.00000
79 6D+1 0.00000 -0.05864 0.00000 0.00000 -0.00187
80 6D-1 0.04859 0.00000 0.25725 -0.08777 0.00000
81 6D+2 0.14141 0.00000 -0.05974 -0.11445 0.00000
82 6D-2 0.00000 -0.04364 0.00000 0.00000 0.02960
83 4 H 1S -0.01489 -0.02578 -0.02019 -0.05229 0.04417
84 2S 0.25577 0.44300 -0.17333 -0.50670 0.11932
85 3S -0.16870 -0.29220 0.21176 0.39332 -0.30691
86 4PX 0.10880 0.38021 -0.06407 -0.39870 0.28031
87 4PY 0.25458 0.10880 -0.03699 -0.23019 -0.03513
88 4PZ -0.28784 -0.49855 0.41249 -0.05160 -0.43940
89 5PX 0.03303 -0.06274 -0.05737 0.16759 -0.04821
90 5PY -0.10088 0.03303 -0.03312 0.09676 0.15189
91 5PZ 0.24284 0.42061 -0.41965 0.24089 0.56986
92 6D 0 -0.08547 -0.14804 0.15002 -0.18464 -0.25717
93 6D+1 0.04643 0.02179 -0.22278 0.07601 0.19391
94 6D-1 -0.03183 0.04643 -0.12862 0.04388 0.11303
95 6D+2 0.00262 0.08013 0.02987 0.05723 0.07399
96 6D-2 0.08013 0.09515 0.05173 0.09912 0.15775
97 5 H 1S -0.01489 0.02578 -0.02019 -0.05229 -0.04417
98 2S 0.25577 -0.44300 -0.17333 -0.50670 -0.11932
99 3S -0.16870 0.29220 0.21176 0.39332 0.30691
100 4PX -0.10880 0.38021 0.06407 0.39870 0.28031
101 4PY 0.25458 -0.10880 -0.03699 -0.23019 0.03513
102 4PZ -0.28784 0.49855 0.41249 -0.05160 0.43940
103 5PX -0.03303 -0.06274 0.05737 -0.16759 -0.04821
104 5PY -0.10088 -0.03303 -0.03312 0.09676 -0.15189
105 5PZ 0.24284 -0.42061 -0.41965 0.24089 -0.56986
106 6D 0 -0.08547 0.14804 0.15002 -0.18464 0.25717
107 6D+1 -0.04643 0.02179 0.22278 -0.07601 0.19391
108 6D-1 -0.03183 -0.04643 -0.12862 0.04388 -0.11303
109 6D+2 0.00262 -0.08013 0.02987 0.05723 -0.07399
110 6D-2 -0.08013 0.09515 -0.05173 -0.09912 0.15775
111 6 H 1S 0.02977 0.00000 0.02019 0.05229 0.00000
112 2S -0.51153 0.00000 0.17333 0.50670 0.00000
113 3S 0.33740 0.00000 -0.21176 -0.39332 0.00000
114 4PX 0.00000 -0.19177 0.00000 0.00000 0.34116
115 4PY -0.44302 0.00000 0.07398 0.46038 0.00000
116 4PZ -0.57567 0.00000 0.41249 -0.05160 0.00000
117 5PX 0.00000 0.11995 0.00000 0.00000 -0.31129
118 5PY 0.04368 0.00000 0.06625 -0.19351 0.00000
119 5PZ 0.48568 0.00000 -0.41965 0.24089 0.00000
120 6D 0 0.17094 0.00000 -0.15002 0.18464 0.00000
121 6D+1 0.00000 -0.05864 0.00000 0.00000 0.00187
122 6D-1 0.04859 0.00000 -0.25725 0.08777 0.00000
123 6D+2 0.14141 0.00000 0.05974 0.11445 0.00000
124 6D-2 0.00000 -0.04364 0.00000 0.00000 -0.02960
125 7 H 1S -0.01489 0.02578 0.02019 0.05229 0.04417
126 2S 0.25577 -0.44300 0.17333 0.50670 0.11932
127 3S -0.16870 0.29220 -0.21176 -0.39332 -0.30691
128 4PX 0.10880 -0.38021 0.06407 0.39870 0.28031
129 4PY -0.25458 0.10880 -0.03699 -0.23019 0.03513
130 4PZ 0.28784 -0.49855 0.41249 -0.05160 0.43940
131 5PX 0.03303 0.06274 0.05737 -0.16759 -0.04821
132 5PY 0.10088 0.03303 -0.03312 0.09676 -0.15189
133 5PZ -0.24284 0.42061 -0.41965 0.24089 -0.56986
134 6D 0 -0.08547 0.14804 -0.15002 0.18464 -0.25717
135 6D+1 -0.04643 0.02179 -0.22278 0.07601 -0.19391
136 6D-1 -0.03183 -0.04643 0.12862 -0.04388 0.11303
137 6D+2 0.00262 -0.08013 -0.02987 -0.05723 0.07399
138 6D-2 -0.08013 0.09515 0.05173 0.09912 -0.15775
139 8 H 1S -0.01489 -0.02578 0.02019 0.05229 -0.04417
140 2S 0.25577 0.44300 0.17333 0.50670 -0.11932
141 3S -0.16870 -0.29220 -0.21176 -0.39332 0.30691
142 4PX -0.10880 -0.38021 -0.06407 -0.39870 0.28031
143 4PY -0.25458 -0.10880 -0.03699 -0.23019 -0.03513
144 4PZ 0.28784 0.49855 0.41249 -0.05160 -0.43940
145 5PX -0.03303 0.06274 -0.05737 0.16759 -0.04821
146 5PY 0.10088 -0.03303 -0.03312 0.09676 0.15189
147 5PZ -0.24284 -0.42061 -0.41965 0.24089 0.56986
148 6D 0 -0.08547 -0.14804 -0.15002 0.18464 0.25717
149 6D+1 0.04643 0.02179 0.22278 -0.07601 -0.19391
150 6D-1 -0.03183 0.04643 0.12862 -0.04388 -0.11303
151 6D+2 0.00262 0.08013 -0.02987 -0.05723 -0.07399
152 6D-2 0.08013 0.09515 -0.05173 -0.09912 -0.15775
141 142 143 144 145
(EU)--V (EG)--V (EG)--V (A1G)--V (EU)--V
Eigenvalues -- 4.47489 4.52572 4.52572 4.53218 4.55333
1 1 Si 1S 0.00000 0.00000 0.00000 0.02333 0.00000
2 2S 0.00000 0.00000 0.00000 0.94204 0.00000
3 3S 0.00000 0.00000 0.00000 2.13645 0.00000
4 4S 0.00000 0.00000 0.00000 -1.49615 0.00000
5 5S 0.00000 0.00000 0.00000 -0.99454 0.00000
6 6PX 0.00000 -0.01341 0.00000 0.00000 -0.02373
7 6PY 0.00306 0.00000 0.01341 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.05627 0.00000
9 7PX 0.00000 0.12500 0.00000 0.00000 -0.41483
10 7PY -0.15653 0.00000 -0.12500 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.07146 0.00000
12 8PX 0.00000 0.00182 0.00000 0.00000 0.09533
13 8PY 0.04089 0.00000 -0.00182 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -0.17166 0.00000
15 9PX 0.00000 0.21725 0.00000 0.00000 -0.01503
16 9PY 0.23304 0.00000 -0.21725 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.04947 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.49199 0.00000
19 10D+1 0.00000 -0.43119 0.00000 0.00000 -0.07175
20 10D-1 -0.23966 0.00000 0.43119 0.00000 0.00000
21 10D+2 -0.41896 0.00000 0.45714 0.00000 0.00000
22 10D-2 0.00000 -0.45714 0.00000 0.00000 0.74438
23 11D 0 0.00000 0.00000 0.00000 -0.14943 0.00000
24 11D+1 0.00000 0.07441 0.00000 0.00000 -0.10493
25 11D-1 -0.26356 0.00000 -0.07441 0.00000 0.00000
26 11D+2 0.11912 0.00000 0.35236 0.00000 0.00000
27 11D-2 0.00000 -0.35236 0.00000 0.00000 0.39437
28 12F 0 0.00000 0.00000 0.00000 -0.13951 0.00000
29 12F+1 0.00000 -0.12816 0.00000 0.00000 0.07758
30 12F-1 -0.27039 0.00000 0.12816 0.00000 0.00000
31 12F+2 0.36503 0.00000 0.29479 0.00000 0.00000
32 12F-2 0.00000 -0.29479 0.00000 0.00000 0.50810
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 -0.65135 0.00000
35 2 Si 1S 0.00000 0.00000 0.00000 0.02333 0.00000
36 2S 0.00000 0.00000 0.00000 0.94204 0.00000
37 3S 0.00000 0.00000 0.00000 2.13645 0.00000
38 4S 0.00000 0.00000 0.00000 -1.49615 0.00000
39 5S 0.00000 0.00000 0.00000 -0.99454 0.00000
40 6PX 0.00000 0.01341 0.00000 0.00000 -0.02373
41 6PY 0.00306 0.00000 -0.01341 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 -0.05627 0.00000
43 7PX 0.00000 -0.12500 0.00000 0.00000 -0.41483
44 7PY -0.15653 0.00000 0.12500 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 -0.07146 0.00000
46 8PX 0.00000 -0.00182 0.00000 0.00000 0.09533
47 8PY 0.04089 0.00000 0.00182 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.17166 0.00000
49 9PX 0.00000 -0.21725 0.00000 0.00000 -0.01503
50 9PY 0.23304 0.00000 0.21725 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 -0.04947 0.00000
52 10D 0 0.00000 0.00000 0.00000 -0.49199 0.00000
53 10D+1 0.00000 -0.43119 0.00000 0.00000 0.07175
54 10D-1 0.23966 0.00000 0.43119 0.00000 0.00000
55 10D+2 0.41896 0.00000 0.45714 0.00000 0.00000
56 10D-2 0.00000 -0.45714 0.00000 0.00000 -0.74438
57 11D 0 0.00000 0.00000 0.00000 -0.14943 0.00000
58 11D+1 0.00000 0.07441 0.00000 0.00000 0.10493
59 11D-1 0.26356 0.00000 -0.07441 0.00000 0.00000
60 11D+2 -0.11912 0.00000 0.35236 0.00000 0.00000
61 11D-2 0.00000 -0.35236 0.00000 0.00000 -0.39437
62 12F 0 0.00000 0.00000 0.00000 0.13951 0.00000
63 12F+1 0.00000 0.12816 0.00000 0.00000 0.07758
64 12F-1 -0.27039 0.00000 -0.12816 0.00000 0.00000
65 12F+2 0.36503 0.00000 -0.29479 0.00000 0.00000
66 12F-2 0.00000 0.29479 0.00000 0.00000 0.50810
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.65135 0.00000
69 3 H 1S 0.05100 0.00000 0.01775 -0.07296 0.00000
70 2S 0.13778 0.00000 0.36296 -0.59391 0.00000
71 3S -0.35439 0.00000 -0.00466 0.36987 0.00000
72 4PX 0.00000 -0.41579 0.00000 0.00000 0.44568
73 4PY -0.26003 0.00000 -0.44813 0.48112 0.00000
74 4PZ -0.50737 0.00000 0.22587 0.12135 0.00000
75 5PX 0.00000 0.61492 0.00000 0.00000 -0.70837
76 5PY -0.03948 0.00000 0.20395 -0.20276 0.00000
77 5PZ 0.65802 0.00000 -0.39464 0.12294 0.00000
78 6D 0 -0.29695 0.00000 0.08816 -0.16826 0.00000
79 6D+1 0.00000 0.01134 0.00000 0.00000 0.03957
80 6D-1 -0.25917 0.00000 0.16774 -0.06175 0.00000
81 6D+2 -0.20047 0.00000 -0.07839 -0.10033 0.00000
82 6D-2 0.00000 -0.41731 0.00000 0.00000 0.43796
83 4 H 1S -0.02550 0.01538 -0.00888 -0.07296 0.01386
84 2S -0.06889 0.31433 -0.18148 -0.59391 -0.73190
85 3S 0.17720 -0.00404 0.00233 0.36987 0.09549
86 4PX 0.03513 0.23215 -0.37409 -0.41666 -0.25542
87 4PY -0.32088 0.37409 0.19981 -0.24056 -0.40478
88 4PZ 0.25369 0.19561 -0.11294 0.12135 0.04921
89 5PX -0.15189 0.00076 0.35458 0.17559 -0.13617
90 5PY 0.22360 -0.35458 -0.41020 0.10138 0.33036
91 5PZ -0.32901 -0.34177 0.19732 0.12294 0.06848
92 6D 0 0.14848 0.07635 -0.04408 -0.16826 -0.00322
93 6D+1 -0.11303 -0.12297 0.07754 0.05348 0.05266
94 6D-1 -0.06339 -0.07754 0.03343 0.03088 0.00756
95 6D+2 -0.07232 0.21465 0.29338 0.05016 -0.24634
96 6D-2 -0.07399 -0.04553 -0.21465 0.08689 0.01128
97 5 H 1S -0.02550 -0.01538 -0.00888 -0.07296 -0.01386
98 2S -0.06889 -0.31433 -0.18148 -0.59391 0.73190
99 3S 0.17720 0.00404 0.00233 0.36987 -0.09549
100 4PX -0.03513 0.23215 0.37409 0.41666 -0.25542
101 4PY -0.32088 -0.37409 0.19981 -0.24056 0.40478
102 4PZ 0.25369 -0.19561 -0.11294 0.12135 -0.04921
103 5PX 0.15189 0.00076 -0.35458 -0.17559 -0.13617
104 5PY 0.22360 0.35458 -0.41020 0.10138 -0.33036
105 5PZ -0.32901 0.34177 0.19732 0.12294 -0.06848
106 6D 0 0.14848 -0.07635 -0.04408 -0.16826 0.00322
107 6D+1 0.11303 -0.12297 -0.07754 -0.05348 0.05266
108 6D-1 -0.06339 0.07754 0.03343 0.03088 -0.00756
109 6D+2 -0.07232 -0.21465 0.29338 0.05016 0.24634
110 6D-2 0.07399 -0.04553 0.21465 -0.08689 0.01128
111 6 H 1S -0.05100 0.00000 0.01775 -0.07296 0.00000
112 2S -0.13778 0.00000 0.36296 -0.59391 0.00000
113 3S 0.35439 0.00000 -0.00466 0.36987 0.00000
114 4PX 0.00000 0.41579 0.00000 0.00000 0.44568
115 4PY -0.26003 0.00000 0.44813 -0.48112 0.00000
116 4PZ -0.50737 0.00000 -0.22587 -0.12135 0.00000
117 5PX 0.00000 -0.61492 0.00000 0.00000 -0.70837
118 5PY -0.03948 0.00000 -0.20395 0.20276 0.00000
119 5PZ 0.65802 0.00000 0.39464 -0.12294 0.00000
120 6D 0 0.29695 0.00000 0.08816 -0.16826 0.00000
121 6D+1 0.00000 0.01134 0.00000 0.00000 -0.03957
122 6D-1 0.25917 0.00000 0.16774 -0.06175 0.00000
123 6D+2 0.20047 0.00000 -0.07839 -0.10033 0.00000
124 6D-2 0.00000 -0.41731 0.00000 0.00000 -0.43796
125 7 H 1S 0.02550 -0.01538 -0.00888 -0.07296 0.01386
126 2S 0.06889 -0.31433 -0.18148 -0.59391 -0.73190
127 3S -0.17720 0.00404 0.00233 0.36987 0.09549
128 4PX -0.03513 -0.23215 -0.37409 -0.41666 -0.25542
129 4PY -0.32088 0.37409 -0.19981 0.24056 0.40478
130 4PZ 0.25369 0.19561 0.11294 -0.12135 -0.04921
131 5PX 0.15189 -0.00076 0.35458 0.17559 -0.13617
132 5PY 0.22360 -0.35458 0.41020 -0.10138 -0.33036
133 5PZ -0.32901 -0.34177 -0.19732 -0.12294 -0.06848
134 6D 0 -0.14848 -0.07635 -0.04408 -0.16826 -0.00322
135 6D+1 -0.11303 -0.12297 -0.07754 -0.05348 -0.05266
136 6D-1 0.06339 0.07754 0.03343 0.03088 0.00756
137 6D+2 0.07232 -0.21465 0.29338 0.05016 -0.24634
138 6D-2 -0.07399 -0.04553 0.21465 -0.08689 -0.01128
139 8 H 1S 0.02550 0.01538 -0.00888 -0.07296 -0.01386
140 2S 0.06889 0.31433 -0.18148 -0.59391 0.73190
141 3S -0.17720 -0.00404 0.00233 0.36987 -0.09549
142 4PX 0.03513 -0.23215 0.37409 0.41666 -0.25542
143 4PY -0.32088 -0.37409 -0.19981 0.24056 -0.40478
144 4PZ 0.25369 -0.19561 0.11294 -0.12135 0.04921
145 5PX -0.15189 -0.00076 -0.35458 -0.17559 -0.13617
146 5PY 0.22360 0.35458 0.41020 -0.10138 0.33036
147 5PZ -0.32901 0.34177 -0.19732 -0.12294 0.06848
148 6D 0 -0.14848 0.07635 -0.04408 -0.16826 0.00322
149 6D+1 0.11303 -0.12297 0.07754 0.05348 -0.05266
150 6D-1 0.06339 -0.07754 0.03343 0.03088 -0.00756
151 6D+2 0.07232 0.21465 0.29338 0.05016 0.24634
152 6D-2 0.07399 -0.04553 -0.21465 0.08689 -0.01128
146 147 148 149 150
(EU)--V (EG)--V (EG)--V (EU)--V (EU)--V
Eigenvalues -- 4.55333 4.96244 4.96244 4.96612 4.96612
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 6PX 0.00000 -0.00440 0.00000 0.00000 0.02791
7 6PY -0.02373 0.00000 0.00440 -0.02791 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 2.44383 0.00000 0.00000 2.76493
10 7PY -0.41483 0.00000 -2.44383 -2.76493 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.08242 0.00000 0.00000 0.00888
13 8PY 0.09533 0.00000 -0.08242 -0.00888 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.62004 0.00000 0.00000 0.73059
16 9PY -0.01503 0.00000 -0.62004 -0.73059 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.52244 0.00000 0.00000 0.66201
20 10D-1 -0.07175 0.00000 -0.52244 -0.66201 0.00000
21 10D+2 0.74438 0.00000 0.68113 1.03057 0.00000
22 10D-2 0.00000 -0.68113 0.00000 0.00000 -1.03057
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.68558 0.00000 0.00000 0.67348
25 11D-1 -0.10493 0.00000 -0.68558 -0.67348 0.00000
26 11D+2 0.39437 0.00000 0.89131 0.91980 0.00000
27 11D-2 0.00000 -0.89131 0.00000 0.00000 -0.91980
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 -0.14174 0.00000 0.00000 -0.18140
30 12F-1 0.07758 0.00000 0.14174 0.18140 0.00000
31 12F+2 0.50810 0.00000 0.40061 0.46043 0.00000
32 12F-2 0.00000 -0.40061 0.00000 0.00000 -0.46043
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
40 6PX 0.00000 0.00440 0.00000 0.00000 0.02791
41 6PY -0.02373 0.00000 -0.00440 -0.02791 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 -2.44383 0.00000 0.00000 2.76493
44 7PY -0.41483 0.00000 2.44383 -2.76493 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 -0.08242 0.00000 0.00000 0.00888
47 8PY 0.09533 0.00000 0.08242 -0.00888 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 -0.62004 0.00000 0.00000 0.73059
50 9PY -0.01503 0.00000 0.62004 -0.73059 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.52244 0.00000 0.00000 -0.66201
54 10D-1 0.07175 0.00000 -0.52244 0.66201 0.00000
55 10D+2 -0.74438 0.00000 0.68113 -1.03057 0.00000
56 10D-2 0.00000 -0.68113 0.00000 0.00000 1.03057
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.68558 0.00000 0.00000 -0.67348
59 11D-1 0.10493 0.00000 -0.68558 0.67348 0.00000
60 11D+2 -0.39437 0.00000 0.89131 -0.91980 0.00000
61 11D-2 0.00000 -0.89131 0.00000 0.00000 0.91980
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.14174 0.00000 0.00000 -0.18140
64 12F-1 0.07758 0.00000 -0.14174 0.18140 0.00000
65 12F+2 0.50810 0.00000 -0.40061 0.46043 0.00000
66 12F-2 0.00000 0.40061 0.00000 0.00000 -0.46043
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
69 3 H 1S -0.01600 0.00000 -0.51938 -0.55002 0.00000
70 2S 0.84512 0.00000 2.45831 2.79985 0.00000
71 3S -0.11026 0.00000 0.65768 0.81360 0.00000
72 4PX 0.00000 0.06744 0.00000 0.00000 0.02512
73 4PY -0.48912 0.00000 0.23980 0.21975 0.00000
74 4PZ -0.05683 0.00000 0.12281 0.10395 0.00000
75 5PX 0.00000 -0.04100 0.00000 0.00000 0.04891
76 5PY 0.05457 0.00000 -1.57511 -1.66270 0.00000
77 5PZ -0.07907 0.00000 -0.60728 -0.64202 0.00000
78 6D 0 0.00372 0.00000 -0.23095 -0.24327 0.00000
79 6D+1 0.00000 -0.02821 0.00000 0.00000 -0.03451
80 6D-1 0.05702 0.00000 0.44478 0.45460 0.00000
81 6D+2 -0.13094 0.00000 -0.60423 -0.60786 0.00000
82 6D-2 0.00000 0.02524 0.00000 0.00000 0.00505
83 4 H 1S 0.00800 -0.44980 0.25969 0.27501 -0.47633
84 2S -0.42256 2.12896 -1.22915 -1.39993 2.42474
85 3S 0.05513 0.56956 -0.32884 -0.40680 0.70460
86 4PX -0.40478 -0.16299 0.13304 0.10604 -0.15853
87 4PY 0.21198 -0.13304 0.00937 0.03610 -0.10604
88 4PZ 0.02841 0.10635 -0.06140 -0.05197 0.09002
89 5PX 0.33036 1.17108 -0.69979 -0.69879 1.25926
90 5PY -0.51764 0.69979 -0.36303 -0.45236 0.69879
91 5PZ 0.03954 -0.52592 0.30364 0.32101 -0.55600
92 6D 0 -0.00186 -0.20000 0.11547 0.12163 -0.21068
93 6D+1 0.00756 -0.34064 0.18038 0.18191 -0.34958
94 6D-1 0.04394 -0.18038 0.13236 0.13953 -0.18191
95 6D+2 0.29573 0.25071 -0.16999 -0.15575 0.26102
96 6D-2 -0.24634 0.45949 -0.25071 -0.26102 0.45716
97 5 H 1S 0.00800 0.44980 0.25969 0.27501 0.47633
98 2S -0.42256 -2.12896 -1.22915 -1.39993 -2.42474
99 3S 0.05513 -0.56956 -0.32884 -0.40680 -0.70460
100 4PX 0.40478 -0.16299 -0.13304 -0.10604 -0.15853
101 4PY 0.21198 0.13304 0.00937 0.03610 0.10604
102 4PZ 0.02841 -0.10635 -0.06140 -0.05197 -0.09002
103 5PX -0.33036 1.17108 0.69979 0.69879 1.25926
104 5PY -0.51764 -0.69979 -0.36303 -0.45236 -0.69879
105 5PZ 0.03954 0.52592 0.30364 0.32101 0.55600
106 6D 0 -0.00186 0.20000 0.11547 0.12163 0.21068
107 6D+1 -0.00756 -0.34064 -0.18038 -0.18191 -0.34958
108 6D-1 0.04394 0.18038 0.13236 0.13953 0.18191
109 6D+2 0.29573 -0.25071 -0.16999 -0.15575 -0.26102
110 6D-2 0.24634 0.45949 0.25071 0.26102 0.45716
111 6 H 1S 0.01600 0.00000 -0.51938 0.55002 0.00000
112 2S -0.84512 0.00000 2.45831 -2.79985 0.00000
113 3S 0.11026 0.00000 0.65768 -0.81360 0.00000
114 4PX 0.00000 -0.06744 0.00000 0.00000 0.02512
115 4PY -0.48912 0.00000 -0.23980 0.21975 0.00000
116 4PZ -0.05683 0.00000 -0.12281 0.10395 0.00000
117 5PX 0.00000 0.04100 0.00000 0.00000 0.04891
118 5PY 0.05457 0.00000 1.57511 -1.66270 0.00000
119 5PZ -0.07907 0.00000 0.60728 -0.64202 0.00000
120 6D 0 -0.00372 0.00000 -0.23095 0.24327 0.00000
121 6D+1 0.00000 -0.02821 0.00000 0.00000 0.03451
122 6D-1 -0.05702 0.00000 0.44478 -0.45460 0.00000
123 6D+2 0.13094 0.00000 -0.60423 0.60786 0.00000
124 6D-2 0.00000 0.02524 0.00000 0.00000 -0.00505
125 7 H 1S -0.00800 0.44980 0.25969 -0.27501 -0.47633
126 2S 0.42256 -2.12896 -1.22915 1.39993 2.42474
127 3S -0.05513 -0.56956 -0.32884 0.40680 0.70460
128 4PX 0.40478 0.16299 0.13304 -0.10604 -0.15853
129 4PY 0.21198 -0.13304 -0.00937 0.03610 0.10604
130 4PZ 0.02841 0.10635 0.06140 -0.05197 -0.09002
131 5PX -0.33036 -1.17108 -0.69979 0.69879 1.25926
132 5PY -0.51764 0.69979 0.36303 -0.45236 -0.69879
133 5PZ 0.03954 -0.52592 -0.30364 0.32101 0.55600
134 6D 0 0.00186 0.20000 0.11547 -0.12163 -0.21068
135 6D+1 0.00756 -0.34064 -0.18038 0.18191 0.34958
136 6D-1 -0.04394 0.18038 0.13236 -0.13953 -0.18191
137 6D+2 -0.29573 -0.25071 -0.16999 0.15575 0.26102
138 6D-2 -0.24634 0.45949 0.25071 -0.26102 -0.45716
139 8 H 1S -0.00800 -0.44980 0.25969 -0.27501 0.47633
140 2S 0.42256 2.12896 -1.22915 1.39993 -2.42474
141 3S -0.05513 0.56956 -0.32884 0.40680 -0.70460
142 4PX -0.40478 0.16299 -0.13304 0.10604 -0.15853
143 4PY 0.21198 0.13304 -0.00937 0.03610 -0.10604
144 4PZ 0.02841 -0.10635 0.06140 -0.05197 0.09002
145 5PX 0.33036 -1.17108 0.69979 -0.69879 1.25926
146 5PY -0.51764 -0.69979 0.36303 -0.45236 0.69879
147 5PZ 0.03954 0.52592 -0.30364 0.32101 -0.55600
148 6D 0 0.00186 -0.20000 0.11547 -0.12163 0.21068
149 6D+1 -0.00756 -0.34064 0.18038 -0.18191 0.34958
150 6D-1 -0.04394 -0.18038 0.13236 -0.13953 0.18191
151 6D+2 -0.29573 0.25071 -0.16999 0.15575 -0.26102
152 6D-2 0.24634 0.45949 -0.25071 0.26102 -0.45716
151 152
(A1G)--V (A2U)--V
Eigenvalues -- 5.68837 5.72767
1 1 Si 1S 0.12258 0.12157
2 2S 2.48643 2.65912
3 3S 7.65996 7.90481
4 4S -2.89802 -3.33066
5 5S 0.72302 -0.53563
6 6PX 0.00000 0.00000
7 6PY 0.00000 0.00000
8 6PZ 0.11412 0.00405
9 7PX 0.00000 0.00000
10 7PY 0.00000 0.00000
11 7PZ 2.15528 1.48634
12 8PX 0.00000 0.00000
13 8PY 0.00000 0.00000
14 8PZ -0.23724 0.07671
15 9PX 0.00000 0.00000
16 9PY 0.00000 0.00000
17 9PZ 0.62479 0.64959
18 10D 0 -1.19475 -0.51535
19 10D+1 0.00000 0.00000
20 10D-1 0.00000 0.00000
21 10D+2 0.00000 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 -0.75721 -0.51865
24 11D+1 0.00000 0.00000
25 11D-1 0.00000 0.00000
26 11D+2 0.00000 0.00000
27 11D-2 0.00000 0.00000
28 12F 0 -0.70793 -1.00715
29 12F+1 0.00000 0.00000
30 12F-1 0.00000 0.00000
31 12F+2 0.00000 0.00000
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000
34 12F-3 -1.39302 -1.11152
35 2 Si 1S 0.12258 -0.12157
36 2S 2.48643 -2.65912
37 3S 7.65996 -7.90481
38 4S -2.89802 3.33066
39 5S 0.72302 0.53563
40 6PX 0.00000 0.00000
41 6PY 0.00000 0.00000
42 6PZ -0.11412 0.00405
43 7PX 0.00000 0.00000
44 7PY 0.00000 0.00000
45 7PZ -2.15528 1.48634
46 8PX 0.00000 0.00000
47 8PY 0.00000 0.00000
48 8PZ 0.23724 0.07671
49 9PX 0.00000 0.00000
50 9PY 0.00000 0.00000
51 9PZ -0.62479 0.64959
52 10D 0 -1.19475 0.51535
53 10D+1 0.00000 0.00000
54 10D-1 0.00000 0.00000
55 10D+2 0.00000 0.00000
56 10D-2 0.00000 0.00000
57 11D 0 -0.75721 0.51865
58 11D+1 0.00000 0.00000
59 11D-1 0.00000 0.00000
60 11D+2 0.00000 0.00000
61 11D-2 0.00000 0.00000
62 12F 0 0.70793 -1.00715
63 12F+1 0.00000 0.00000
64 12F-1 0.00000 0.00000
65 12F+2 0.00000 0.00000
66 12F-2 0.00000 0.00000
67 12F+3 0.00000 0.00000
68 12F-3 1.39302 -1.11152
69 3 H 1S 0.43455 0.41198
70 2S -3.11114 -2.80715
71 3S -0.42422 -0.24354
72 4PX 0.00000 0.00000
73 4PY -0.12960 -0.16437
74 4PZ -0.00816 -0.03288
75 5PX 0.00000 0.00000
76 5PY 1.70526 1.65249
77 5PZ 0.69647 0.59749
78 6D 0 0.13632 0.15633
79 6D+1 0.00000 0.00000
80 6D-1 -0.30163 -0.25338
81 6D+2 0.34739 0.32039
82 6D-2 0.00000 0.00000
83 4 H 1S 0.43455 0.41198
84 2S -3.11114 -2.80715
85 3S -0.42422 -0.24354
86 4PX 0.11224 0.14235
87 4PY 0.06480 0.08218
88 4PZ -0.00816 -0.03288
89 5PX -1.47680 -1.43110
90 5PY -0.85263 -0.82625
91 5PZ 0.69647 0.59749
92 6D 0 0.13632 0.15633
93 6D+1 0.26122 0.21943
94 6D-1 0.15082 0.12669
95 6D+2 -0.17370 -0.16019
96 6D-2 -0.30085 -0.27746
97 5 H 1S 0.43455 0.41198
98 2S -3.11114 -2.80715
99 3S -0.42422 -0.24354
100 4PX -0.11224 -0.14235
101 4PY 0.06480 0.08218
102 4PZ -0.00816 -0.03288
103 5PX 1.47680 1.43110
104 5PY -0.85263 -0.82625
105 5PZ 0.69647 0.59749
106 6D 0 0.13632 0.15633
107 6D+1 -0.26122 -0.21943
108 6D-1 0.15082 0.12669
109 6D+2 -0.17370 -0.16019
110 6D-2 0.30085 0.27746
111 6 H 1S 0.43455 -0.41198
112 2S -3.11114 2.80715
113 3S -0.42422 0.24354
114 4PX 0.00000 0.00000
115 4PY 0.12960 -0.16437
116 4PZ 0.00816 -0.03288
117 5PX 0.00000 0.00000
118 5PY -1.70526 1.65249
119 5PZ -0.69647 0.59749
120 6D 0 0.13632 -0.15633
121 6D+1 0.00000 0.00000
122 6D-1 -0.30163 0.25338
123 6D+2 0.34739 -0.32039
124 6D-2 0.00000 0.00000
125 7 H 1S 0.43455 -0.41198
126 2S -3.11114 2.80715
127 3S -0.42422 0.24354
128 4PX 0.11224 -0.14235
129 4PY -0.06480 0.08218
130 4PZ 0.00816 -0.03288
131 5PX -1.47680 1.43110
132 5PY 0.85263 -0.82625
133 5PZ -0.69647 0.59749
134 6D 0 0.13632 -0.15633
135 6D+1 -0.26122 0.21943
136 6D-1 0.15082 -0.12669
137 6D+2 -0.17370 0.16019
138 6D-2 0.30085 -0.27746
139 8 H 1S 0.43455 -0.41198
140 2S -3.11114 2.80715
141 3S -0.42422 0.24354
142 4PX -0.11224 0.14235
143 4PY -0.06480 0.08218
144 4PZ 0.00816 -0.03288
145 5PX 1.47680 -1.43110
146 5PY 0.85263 -0.82625
147 5PZ -0.69647 0.59749
148 6D 0 0.13632 -0.15633
149 6D+1 0.26122 -0.21943
150 6D-1 0.15082 -0.12669
151 6D+2 -0.17370 0.16019
152 6D-2 -0.30085 0.27746
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07871
2 2S -0.28756 1.05438
3 3S 0.03033 -0.11551 0.20937
4 4S -0.01213 0.04037 0.02320 0.00543
5 5S 0.00698 -0.02961 0.07473 0.00886 0.02894
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00009 -0.00016 0.00169 -0.00004 0.00729
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.00105 0.00330 -0.01271 -0.00082 -0.01819
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00002 -0.00018 -0.00024 0.00005 -0.00140
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00103 0.00388 -0.01148 -0.00109 -0.01047
18 10D 0 0.00017 -0.00060 0.00295 0.00025 0.00309
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00011 0.00060 -0.00014 -0.00013 0.00210
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00077 0.00295 -0.00585 -0.00066 -0.00204
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.00084 0.00329 -0.00606 -0.00070 -0.00168
35 2 Si 1S 0.00040 -0.00157 0.00314 0.00034 0.00126
36 2S -0.00157 0.00595 -0.01191 -0.00112 -0.00404
37 3S 0.00314 -0.01191 0.02805 0.00223 0.00613
38 4S 0.00034 -0.00112 0.00223 0.00012 0.00019
39 5S 0.00126 -0.00404 0.00613 0.00019 0.00279
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ -0.00301 0.01185 -0.02556 -0.00332 -0.01421
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00716 -0.02772 0.06226 0.00676 0.03699
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00075 -0.00282 0.00636 0.00061 0.00403
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00263 -0.00979 0.02053 0.00210 0.01388
52 10D 0 0.00132 -0.00513 0.01127 0.00123 0.00624
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00134 -0.00523 0.01175 0.00130 0.00661
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00024 -0.00095 0.00207 0.00021 0.00061
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 -0.00016 0.00065 -0.00146 -0.00019 -0.00117
69 3 H 1S 0.00398 -0.01581 0.03213 0.00380 0.00919
70 2S 0.00610 -0.02445 0.05214 0.00623 0.01479
71 3S 0.00243 -0.00935 0.01639 0.00196 0.00271
72 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
73 4PY -0.00029 0.00113 -0.00240 -0.00028 -0.00074
74 4PZ -0.00012 0.00045 -0.00098 -0.00011 -0.00038
75 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
76 5PY -0.00044 0.00176 -0.00455 -0.00056 -0.00145
77 5PZ -0.00017 0.00067 -0.00183 -0.00021 -0.00083
78 6D 0 -0.00005 0.00017 -0.00043 -0.00005 -0.00011
79 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D-1 0.00006 -0.00022 0.00062 0.00007 0.00023
81 6D+2 -0.00010 0.00035 -0.00091 -0.00011 -0.00029
82 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
83 4 H 1S 0.00398 -0.01581 0.03213 0.00380 0.00919
84 2S 0.00610 -0.02445 0.05214 0.00623 0.01479
85 3S 0.00243 -0.00935 0.01639 0.00196 0.00271
86 4PX 0.00025 -0.00098 0.00208 0.00025 0.00064
87 4PY 0.00015 -0.00057 0.00120 0.00014 0.00037
88 4PZ -0.00012 0.00045 -0.00098 -0.00011 -0.00038
89 5PX 0.00038 -0.00152 0.00394 0.00048 0.00125
90 5PY 0.00022 -0.00088 0.00227 0.00028 0.00072
91 5PZ -0.00017 0.00067 -0.00183 -0.00021 -0.00083
92 6D 0 -0.00005 0.00017 -0.00043 -0.00005 -0.00011
93 6D+1 -0.00006 0.00019 -0.00054 -0.00006 -0.00020
94 6D-1 -0.00003 0.00011 -0.00031 -0.00004 -0.00012
95 6D+2 0.00005 -0.00017 0.00046 0.00006 0.00014
96 6D-2 0.00009 -0.00030 0.00079 0.00010 0.00025
97 5 H 1S 0.00398 -0.01581 0.03213 0.00380 0.00919
98 2S 0.00610 -0.02445 0.05214 0.00623 0.01479
99 3S 0.00243 -0.00935 0.01639 0.00196 0.00271
100 4PX -0.00025 0.00098 -0.00208 -0.00025 -0.00064
101 4PY 0.00015 -0.00057 0.00120 0.00014 0.00037
102 4PZ -0.00012 0.00045 -0.00098 -0.00011 -0.00038
103 5PX -0.00038 0.00152 -0.00394 -0.00048 -0.00125
104 5PY 0.00022 -0.00088 0.00227 0.00028 0.00072
105 5PZ -0.00017 0.00067 -0.00183 -0.00021 -0.00083
106 6D 0 -0.00005 0.00017 -0.00043 -0.00005 -0.00011
107 6D+1 0.00006 -0.00019 0.00054 0.00006 0.00020
108 6D-1 -0.00003 0.00011 -0.00031 -0.00004 -0.00012
109 6D+2 0.00005 -0.00017 0.00046 0.00006 0.00014
110 6D-2 -0.00009 0.00030 -0.00079 -0.00010 -0.00025
111 6 H 1S -0.00065 0.00260 -0.00577 -0.00076 -0.00520
112 2S -0.00110 0.00437 -0.00963 -0.00126 -0.00867
113 3S -0.00100 0.00387 -0.00890 -0.00103 -0.00688
114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
115 4PY -0.00003 0.00010 -0.00021 -0.00003 -0.00025
116 4PZ 0.00002 -0.00008 0.00021 0.00002 0.00009
117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
118 5PY -0.00003 0.00016 -0.00039 -0.00006 -0.00043
119 5PZ 0.00013 -0.00047 0.00092 0.00009 0.00048
120 6D 0 0.00002 -0.00009 0.00017 0.00002 0.00012
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
122 6D-1 0.00002 -0.00007 0.00014 0.00001 0.00005
123 6D+2 0.00000 -0.00002 0.00005 0.00001 0.00008
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
125 7 H 1S -0.00065 0.00260 -0.00577 -0.00076 -0.00520
126 2S -0.00110 0.00437 -0.00963 -0.00126 -0.00867
127 3S -0.00100 0.00387 -0.00890 -0.00103 -0.00688
128 4PX -0.00002 0.00009 -0.00018 -0.00003 -0.00021
129 4PY 0.00001 -0.00005 0.00010 0.00002 0.00012
130 4PZ 0.00002 -0.00008 0.00021 0.00002 0.00009
131 5PX -0.00003 0.00014 -0.00033 -0.00005 -0.00037
132 5PY 0.00002 -0.00008 0.00019 0.00003 0.00022
133 5PZ 0.00013 -0.00047 0.00092 0.00009 0.00048
134 6D 0 0.00002 -0.00009 0.00017 0.00002 0.00012
135 6D+1 0.00002 -0.00006 0.00012 0.00001 0.00004
136 6D-1 -0.00001 0.00004 -0.00007 -0.00001 -0.00002
137 6D+2 0.00000 0.00001 -0.00002 0.00000 -0.00004
138 6D-2 0.00000 -0.00002 0.00004 0.00001 0.00007
139 8 H 1S -0.00065 0.00260 -0.00577 -0.00076 -0.00520
140 2S -0.00110 0.00437 -0.00963 -0.00126 -0.00867
141 3S -0.00100 0.00387 -0.00890 -0.00103 -0.00688
142 4PX 0.00002 -0.00009 0.00018 0.00003 0.00021
143 4PY 0.00001 -0.00005 0.00010 0.00002 0.00012
144 4PZ 0.00002 -0.00008 0.00021 0.00002 0.00009
145 5PX 0.00003 -0.00014 0.00033 0.00005 0.00037
146 5PY 0.00002 -0.00008 0.00019 0.00003 0.00022
147 5PZ 0.00013 -0.00047 0.00092 0.00009 0.00048
148 6D 0 0.00002 -0.00009 0.00017 0.00002 0.00012
149 6D+1 -0.00002 0.00006 -0.00012 -0.00001 -0.00004
150 6D-1 -0.00001 0.00004 -0.00007 -0.00001 -0.00002
151 6D+2 0.00000 0.00001 -0.00002 0.00000 -0.00004
152 6D-2 0.00000 0.00002 -0.00004 -0.00001 -0.00007
6 7 8 9 10
6 6PX 0.86825
7 6PY 0.00000 0.86825
8 6PZ 0.00000 0.00000 0.86869
9 7PX -0.04809 0.00000 0.00000 0.11936
10 7PY 0.00000 -0.04809 0.00000 0.00000 0.11936
11 7PZ 0.00000 0.00000 -0.04903 0.00000 0.00000
12 8PX 0.11721 0.00000 0.00000 0.01278 0.00000
13 8PY 0.00000 0.11721 0.00000 0.00000 0.01278
14 8PZ 0.00000 0.00000 0.11684 0.00000 0.00000
15 9PX -0.02018 0.00000 0.00000 0.04711 0.00000
16 9PY 0.00000 -0.02018 0.00000 0.00000 0.04711
17 9PZ 0.00000 0.00000 -0.02289 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00832 0.00000 0.00000
19 10D+1 -0.00556 0.00000 0.00000 0.01242 0.00000
20 10D-1 0.00000 -0.00556 0.00000 0.00000 0.01242
21 10D+2 0.00000 0.00945 0.00000 0.00000 -0.02122
22 10D-2 0.00945 0.00000 0.00000 -0.02122 0.00000
23 11D 0 0.00000 0.00000 0.00848 0.00000 0.00000
24 11D+1 -0.00639 0.00000 0.00000 0.01455 0.00000
25 11D-1 0.00000 -0.00639 0.00000 0.00000 0.01455
26 11D+2 0.00000 0.00885 0.00000 0.00000 -0.02062
27 11D-2 0.00885 0.00000 0.00000 -0.02062 0.00000
28 12F 0 0.00000 0.00000 -0.00014 0.00000 0.00000
29 12F+1 0.00084 0.00000 0.00000 -0.00173 0.00000
30 12F-1 0.00000 0.00084 0.00000 0.00000 -0.00173
31 12F+2 0.00000 0.00275 0.00000 0.00000 -0.00610
32 12F-2 0.00275 0.00000 0.00000 -0.00610 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00186 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.00301 0.00000 0.00000
36 2S 0.00000 0.00000 -0.01185 0.00000 0.00000
37 3S 0.00000 0.00000 0.02556 0.00000 0.00000
38 4S 0.00000 0.00000 0.00332 0.00000 0.00000
39 5S 0.00000 0.00000 0.01421 0.00000 0.00000
40 6PX 0.00073 0.00000 0.00000 -0.00212 0.00000
41 6PY 0.00000 0.00073 0.00000 0.00000 -0.00212
42 6PZ 0.00000 0.00000 -0.01722 0.00000 0.00000
43 7PX -0.00212 0.00000 0.00000 0.00489 0.00000
44 7PY 0.00000 -0.00212 0.00000 0.00000 0.00489
45 7PZ 0.00000 0.00000 0.04335 0.00000 0.00000
46 8PX -0.00005 0.00000 0.00000 0.00015 0.00000
47 8PY 0.00000 -0.00005 0.00000 0.00000 0.00015
48 8PZ 0.00000 0.00000 0.00490 0.00000 0.00000
49 9PX 0.00006 0.00000 0.00000 -0.00049 0.00000
50 9PY 0.00000 0.00006 0.00000 0.00000 -0.00049
51 9PZ 0.00000 0.00000 0.01999 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00595 0.00000 0.00000
53 10D+1 -0.00139 0.00000 0.00000 0.00380 0.00000
54 10D-1 0.00000 -0.00139 0.00000 0.00000 0.00380
55 10D+2 0.00000 -0.00013 0.00000 0.00000 -0.00029
56 10D-2 -0.00013 0.00000 0.00000 -0.00029 0.00000
57 11D 0 0.00000 0.00000 0.00649 0.00000 0.00000
58 11D+1 -0.00112 0.00000 0.00000 0.00279 0.00000
59 11D-1 0.00000 -0.00112 0.00000 0.00000 0.00279
60 11D+2 0.00000 0.00025 0.00000 0.00000 -0.00059
61 11D-2 0.00025 0.00000 0.00000 -0.00059 0.00000
62 12F 0 0.00000 0.00000 0.00013 0.00000 0.00000
63 12F+1 -0.00051 0.00000 0.00000 0.00157 0.00000
64 12F-1 0.00000 -0.00051 0.00000 0.00000 0.00157
65 12F+2 0.00000 0.00011 0.00000 0.00000 -0.00018
66 12F-2 0.00011 0.00000 0.00000 -0.00018 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 -0.00074 0.00000 0.00000
69 3 H 1S 0.00000 -0.02168 -0.00794 0.00000 0.05417
70 2S 0.00000 -0.03407 -0.01330 0.00000 0.08668
71 3S 0.00000 -0.02216 -0.01099 0.00000 0.05455
72 4PX -0.00010 0.00000 0.00000 0.00042 0.00000
73 4PY 0.00000 0.00067 0.00028 0.00000 -0.00230
74 4PZ 0.00000 0.00031 -0.00008 0.00000 -0.00108
75 5PX -0.00116 0.00000 0.00000 0.00297 0.00000
76 5PY 0.00000 -0.00056 0.00038 0.00000 -0.00065
77 5PZ 0.00000 0.00021 -0.00062 0.00000 -0.00142
78 6D 0 0.00000 -0.00002 0.00012 0.00000 0.00003
79 6D+1 0.00003 0.00000 0.00000 -0.00010 0.00000
80 6D-1 0.00000 -0.00011 0.00001 0.00000 0.00042
81 6D+2 0.00000 0.00005 0.00010 0.00000 -0.00026
82 6D-2 0.00022 0.00000 0.00000 -0.00066 0.00000
83 4 H 1S 0.01878 0.01084 -0.00794 -0.04692 -0.02709
84 2S 0.02950 0.01703 -0.01330 -0.07506 -0.04334
85 3S 0.01919 0.01108 -0.01099 -0.04724 -0.02728
86 4PX 0.00048 0.00033 -0.00024 -0.00162 -0.00118
87 4PY 0.00033 0.00009 -0.00014 -0.00118 -0.00026
88 4PZ -0.00027 -0.00016 -0.00008 0.00093 0.00054
89 5PX -0.00071 0.00026 -0.00033 0.00025 -0.00157
90 5PY 0.00026 -0.00101 -0.00019 -0.00157 0.00207
91 5PZ -0.00018 -0.00011 -0.00062 0.00123 0.00071
92 6D 0 0.00002 0.00001 0.00012 -0.00002 -0.00001
93 6D+1 -0.00008 -0.00006 0.00000 0.00029 0.00023
94 6D-1 -0.00006 -0.00001 0.00000 0.00023 0.00003
95 6D+2 -0.00007 0.00018 -0.00005 0.00018 -0.00056
96 6D-2 0.00010 -0.00007 -0.00009 -0.00036 0.00018
97 5 H 1S -0.01878 0.01084 -0.00794 0.04692 -0.02709
98 2S -0.02950 0.01703 -0.01330 0.07506 -0.04334
99 3S -0.01919 0.01108 -0.01099 0.04724 -0.02728
100 4PX 0.00048 -0.00033 0.00024 -0.00162 0.00118
101 4PY -0.00033 0.00009 -0.00014 0.00118 -0.00026
102 4PZ 0.00027 -0.00016 -0.00008 -0.00093 0.00054
103 5PX -0.00071 -0.00026 0.00033 0.00025 0.00157
104 5PY -0.00026 -0.00101 -0.00019 0.00157 0.00207
105 5PZ 0.00018 -0.00011 -0.00062 -0.00123 0.00071
106 6D 0 -0.00002 0.00001 0.00012 0.00002 -0.00001
107 6D+1 -0.00008 0.00006 0.00000 0.00029 -0.00023
108 6D-1 0.00006 -0.00001 0.00000 -0.00023 0.00003
109 6D+2 0.00007 0.00018 -0.00005 -0.00018 -0.00056
110 6D-2 0.00010 0.00007 0.00009 -0.00036 -0.00018
111 6 H 1S 0.00000 -0.00024 -0.00317 0.00000 0.00054
112 2S 0.00000 -0.00068 -0.00555 0.00000 0.00088
113 3S 0.00000 -0.00143 -0.00771 0.00000 0.00293
114 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
115 4PY 0.00000 0.00000 -0.00007 0.00000 -0.00001
116 4PZ 0.00000 0.00005 0.00021 0.00000 -0.00014
117 5PX -0.00013 0.00000 0.00000 0.00024 0.00000
118 5PY 0.00000 -0.00006 0.00004 0.00000 -0.00004
119 5PZ 0.00000 -0.00007 0.00068 0.00000 0.00004
120 6D 0 0.00000 0.00001 0.00006 0.00000 -0.00002
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
122 6D-1 0.00000 0.00003 0.00008 0.00000 -0.00012
123 6D+2 0.00000 0.00000 0.00001 0.00000 0.00001
124 6D-2 -0.00001 0.00000 0.00000 0.00002 0.00000
125 7 H 1S -0.00020 0.00012 -0.00317 0.00046 -0.00027
126 2S -0.00059 0.00034 -0.00555 0.00076 -0.00044
127 3S -0.00124 0.00071 -0.00771 0.00254 -0.00147
128 4PX 0.00000 0.00000 -0.00006 0.00000 0.00001
129 4PY 0.00000 0.00000 0.00003 0.00001 0.00000
130 4PZ 0.00004 -0.00002 0.00021 -0.00012 0.00007
131 5PX -0.00008 -0.00003 0.00003 0.00003 0.00012
132 5PY -0.00003 -0.00011 -0.00002 0.00012 0.00017
133 5PZ -0.00006 0.00003 0.00068 0.00003 -0.00002
134 6D 0 0.00001 0.00000 0.00006 -0.00002 0.00001
135 6D+1 0.00002 -0.00001 0.00007 -0.00009 0.00005
136 6D-1 -0.00001 0.00001 -0.00004 0.00005 -0.00003
137 6D+2 0.00000 -0.00001 0.00000 0.00001 0.00002
138 6D-2 0.00000 0.00000 0.00001 0.00001 0.00001
139 8 H 1S 0.00020 0.00012 -0.00317 -0.00046 -0.00027
140 2S 0.00059 0.00034 -0.00555 -0.00076 -0.00044
141 3S 0.00124 0.00071 -0.00771 -0.00254 -0.00147
142 4PX 0.00000 0.00000 0.00006 0.00000 -0.00001
143 4PY 0.00000 0.00000 0.00003 -0.00001 0.00000
144 4PZ -0.00004 -0.00002 0.00021 0.00012 0.00007
145 5PX -0.00008 0.00003 -0.00003 0.00003 -0.00012
146 5PY 0.00003 -0.00011 -0.00002 -0.00012 0.00017
147 5PZ 0.00006 0.00003 0.00068 -0.00003 -0.00002
148 6D 0 -0.00001 0.00000 0.00006 0.00002 0.00001
149 6D+1 0.00002 0.00001 -0.00007 -0.00009 -0.00005
150 6D-1 0.00001 0.00001 -0.00004 -0.00005 -0.00003
151 6D+2 0.00000 -0.00001 0.00000 -0.00001 0.00002
152 6D-2 0.00000 0.00000 -0.00001 0.00001 -0.00001
11 12 13 14 15
11 7PZ 0.12531
12 8PX 0.00000 0.01901
13 8PY 0.00000 0.00000 0.01901
14 8PZ 0.01372 0.00000 0.00000 0.01910
15 9PX 0.00000 0.00488 0.00000 0.00000 0.01864
16 9PY 0.00000 0.00000 0.00488 0.00000 0.00000
17 9PZ 0.05468 0.00000 0.00000 0.00573 0.00000
18 10D 0 -0.01954 0.00000 0.00000 -0.00203 0.00000
19 10D+1 0.00000 0.00126 0.00000 0.00000 0.00499
20 10D-1 0.00000 0.00000 0.00126 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.00215 0.00000 0.00000
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127 3S 0.05165 0.03253
128 4PX 0.00223 0.00128 0.00006
129 4PY -0.00129 -0.00074 -0.00003 0.00002
130 4PZ 0.00096 0.00051 0.00003 -0.00002 0.00001
131 5PX 0.00183 0.00090 0.00006 -0.00003 0.00002
132 5PY -0.00106 -0.00052 -0.00003 0.00003 -0.00001
133 5PZ 0.00107 0.00046 0.00003 -0.00002 0.00002
134 6D 0 -0.00020 -0.00011 -0.00001 0.00000 0.00000
135 6D+1 0.00037 0.00019 0.00001 -0.00001 0.00001
136 6D-1 -0.00022 -0.00011 -0.00001 0.00000 0.00000
137 6D+2 0.00026 0.00013 0.00001 0.00000 0.00000
138 6D-2 -0.00045 -0.00023 -0.00001 0.00001 -0.00001
139 8 H 1S -0.00578 -0.00529 0.00011 0.00013 -0.00013
140 2S -0.00863 -0.00806 0.00019 0.00020 -0.00021
141 3S -0.00806 -0.00521 -0.00001 0.00020 -0.00022
142 4PX -0.00019 0.00001 -0.00002 0.00000 0.00000
143 4PY 0.00020 0.00020 0.00000 0.00000 0.00000
144 4PZ -0.00021 -0.00022 0.00000 0.00000 0.00000
145 5PX -0.00214 -0.00110 -0.00007 0.00004 -0.00002
146 5PY 0.00092 0.00072 0.00001 0.00000 0.00001
147 5PZ -0.00048 -0.00051 0.00000 0.00001 0.00001
148 6D 0 -0.00023 -0.00013 -0.00001 0.00000 0.00000
149 6D+1 -0.00002 0.00003 0.00000 0.00000 0.00000
150 6D-1 0.00007 0.00007 0.00000 0.00000 0.00000
151 6D+2 0.00048 0.00027 0.00001 -0.00001 0.00001
152 6D-2 -0.00001 -0.00005 0.00000 0.00000 0.00000
131 132 133 134 135
131 5PX 0.00012
132 5PY -0.00002 0.00009
133 5PZ 0.00002 -0.00001 0.00005
134 6D 0 -0.00001 0.00001 0.00000 0.00000
135 6D+1 0.00001 -0.00001 0.00001 0.00000 0.00000
136 6D-1 -0.00001 0.00001 -0.00001 0.00000 0.00000
137 6D+2 0.00002 0.00001 0.00000 0.00000 0.00000
138 6D-2 -0.00002 0.00002 -0.00001 0.00000 0.00000
139 8 H 1S 0.00132 0.00058 -0.00029 -0.00014 0.00001
140 2S 0.00214 0.00092 -0.00048 -0.00023 0.00002
141 3S 0.00110 0.00072 -0.00051 -0.00013 -0.00003
142 4PX -0.00007 -0.00001 0.00000 0.00001 0.00000
143 4PY -0.00004 0.00000 0.00001 0.00000 0.00000
144 4PZ 0.00002 0.00001 0.00001 0.00000 0.00000
145 5PX -0.00011 0.00003 -0.00003 0.00001 -0.00001
146 5PY -0.00003 0.00005 0.00002 0.00001 0.00000
147 5PZ 0.00003 0.00002 0.00003 0.00000 0.00000
148 6D 0 -0.00001 0.00001 0.00000 0.00000 0.00000
149 6D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
150 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
151 6D+2 0.00002 0.00000 0.00001 0.00000 0.00000
152 6D-2 0.00002 -0.00001 0.00000 0.00000 0.00000
136 137 138 139 140
136 6D-1 0.00000
137 6D+2 0.00000 0.00000
138 6D-2 0.00000 0.00000 0.00001
139 8 H 1S 0.00004 0.00030 0.00001 0.03313
140 2S 0.00007 0.00048 0.00001 0.05338 0.08604
141 3S 0.00007 0.00027 0.00005 0.03203 0.05165
142 4PX 0.00000 -0.00001 0.00000 -0.00138 -0.00223
143 4PY 0.00000 -0.00001 0.00000 -0.00080 -0.00129
144 4PZ 0.00000 0.00001 0.00000 0.00060 0.00096
145 5PX 0.00001 -0.00002 0.00002 -0.00112 -0.00183
146 5PY 0.00000 0.00000 0.00001 -0.00065 -0.00106
147 5PZ 0.00000 0.00001 0.00000 0.00067 0.00107
148 6D 0 0.00000 0.00000 0.00000 -0.00012 -0.00020
149 6D+1 0.00000 0.00000 0.00000 -0.00023 -0.00037
150 6D-1 0.00000 0.00000 0.00000 -0.00013 -0.00022
151 6D+2 0.00000 0.00000 0.00000 0.00016 0.00026
152 6D-2 0.00000 0.00000 0.00000 0.00027 0.00045
141 142 143 144 145
141 3S 0.03253
142 4PX -0.00128 0.00006
143 4PY -0.00074 0.00003 0.00002
144 4PZ 0.00051 -0.00003 -0.00002 0.00001
145 5PX -0.00090 0.00006 0.00003 -0.00002 0.00012
146 5PY -0.00052 0.00003 0.00003 -0.00001 0.00002
147 5PZ 0.00046 -0.00003 -0.00002 0.00002 -0.00002
148 6D 0 -0.00011 0.00001 0.00000 0.00000 0.00001
149 6D+1 -0.00019 0.00001 0.00001 -0.00001 0.00001
150 6D-1 -0.00011 0.00001 0.00000 0.00000 0.00001
151 6D+2 0.00013 -0.00001 0.00000 0.00000 -0.00002
152 6D-2 0.00023 -0.00001 -0.00001 0.00001 -0.00002
146 147 148 149 150
146 5PY 0.00009
147 5PZ -0.00001 0.00005
148 6D 0 0.00001 0.00000 0.00000
149 6D+1 0.00001 -0.00001 0.00000 0.00000
150 6D-1 0.00001 -0.00001 0.00000 0.00000 0.00000
151 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
152 6D-2 -0.00002 0.00001 0.00000 0.00000 0.00000
151 152
151 6D+2 0.00000
152 6D-2 0.00000 0.00001
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07871
2 2S -0.28756 1.05438
3 3S 0.03033 -0.11551 0.20937
4 4S -0.01213 0.04037 0.02320 0.00543
5 5S 0.00698 -0.02961 0.07473 0.00886 0.02894
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00009 -0.00016 0.00169 -0.00004 0.00729
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -0.00105 0.00330 -0.01271 -0.00082 -0.01819
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00002 -0.00018 -0.00024 0.00005 -0.00140
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ -0.00103 0.00388 -0.01148 -0.00109 -0.01047
18 10D 0 0.00017 -0.00060 0.00295 0.00025 0.00309
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 -0.00011 0.00060 -0.00014 -0.00013 0.00210
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 -0.00077 0.00295 -0.00585 -0.00066 -0.00204
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 -0.00084 0.00329 -0.00606 -0.00070 -0.00168
35 2 Si 1S 0.00040 -0.00157 0.00314 0.00034 0.00126
36 2S -0.00157 0.00595 -0.01191 -0.00112 -0.00404
37 3S 0.00314 -0.01191 0.02805 0.00223 0.00613
38 4S 0.00034 -0.00112 0.00223 0.00012 0.00019
39 5S 0.00126 -0.00404 0.00613 0.00019 0.00279
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ -0.00301 0.01185 -0.02556 -0.00332 -0.01421
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00716 -0.02772 0.06226 0.00676 0.03699
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00075 -0.00282 0.00636 0.00061 0.00403
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00263 -0.00979 0.02053 0.00210 0.01388
52 10D 0 0.00132 -0.00513 0.01127 0.00123 0.00624
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00134 -0.00523 0.01175 0.00130 0.00661
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00024 -0.00095 0.00207 0.00021 0.00061
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 -0.00016 0.00065 -0.00146 -0.00019 -0.00117
69 3 H 1S 0.00398 -0.01581 0.03213 0.00380 0.00919
70 2S 0.00610 -0.02445 0.05214 0.00623 0.01479
71 3S 0.00243 -0.00935 0.01639 0.00196 0.00271
72 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
73 4PY -0.00029 0.00113 -0.00240 -0.00028 -0.00074
74 4PZ -0.00012 0.00045 -0.00098 -0.00011 -0.00038
75 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
76 5PY -0.00044 0.00176 -0.00455 -0.00056 -0.00145
77 5PZ -0.00017 0.00067 -0.00183 -0.00021 -0.00083
78 6D 0 -0.00005 0.00017 -0.00043 -0.00005 -0.00011
79 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D-1 0.00006 -0.00022 0.00062 0.00007 0.00023
81 6D+2 -0.00010 0.00035 -0.00091 -0.00011 -0.00029
82 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
83 4 H 1S 0.00398 -0.01581 0.03213 0.00380 0.00919
84 2S 0.00610 -0.02445 0.05214 0.00623 0.01479
85 3S 0.00243 -0.00935 0.01639 0.00196 0.00271
86 4PX 0.00025 -0.00098 0.00208 0.00025 0.00064
87 4PY 0.00015 -0.00057 0.00120 0.00014 0.00037
88 4PZ -0.00012 0.00045 -0.00098 -0.00011 -0.00038
89 5PX 0.00038 -0.00152 0.00394 0.00048 0.00125
90 5PY 0.00022 -0.00088 0.00227 0.00028 0.00072
91 5PZ -0.00017 0.00067 -0.00183 -0.00021 -0.00083
92 6D 0 -0.00005 0.00017 -0.00043 -0.00005 -0.00011
93 6D+1 -0.00006 0.00019 -0.00054 -0.00006 -0.00020
94 6D-1 -0.00003 0.00011 -0.00031 -0.00004 -0.00012
95 6D+2 0.00005 -0.00017 0.00046 0.00006 0.00014
96 6D-2 0.00009 -0.00030 0.00079 0.00010 0.00025
97 5 H 1S 0.00398 -0.01581 0.03213 0.00380 0.00919
98 2S 0.00610 -0.02445 0.05214 0.00623 0.01479
99 3S 0.00243 -0.00935 0.01639 0.00196 0.00271
100 4PX -0.00025 0.00098 -0.00208 -0.00025 -0.00064
101 4PY 0.00015 -0.00057 0.00120 0.00014 0.00037
102 4PZ -0.00012 0.00045 -0.00098 -0.00011 -0.00038
103 5PX -0.00038 0.00152 -0.00394 -0.00048 -0.00125
104 5PY 0.00022 -0.00088 0.00227 0.00028 0.00072
105 5PZ -0.00017 0.00067 -0.00183 -0.00021 -0.00083
106 6D 0 -0.00005 0.00017 -0.00043 -0.00005 -0.00011
107 6D+1 0.00006 -0.00019 0.00054 0.00006 0.00020
108 6D-1 -0.00003 0.00011 -0.00031 -0.00004 -0.00012
109 6D+2 0.00005 -0.00017 0.00046 0.00006 0.00014
110 6D-2 -0.00009 0.00030 -0.00079 -0.00010 -0.00025
111 6 H 1S -0.00065 0.00260 -0.00577 -0.00076 -0.00520
112 2S -0.00110 0.00437 -0.00963 -0.00126 -0.00867
113 3S -0.00100 0.00387 -0.00890 -0.00103 -0.00688
114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
115 4PY -0.00003 0.00010 -0.00021 -0.00003 -0.00025
116 4PZ 0.00002 -0.00008 0.00021 0.00002 0.00009
117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
118 5PY -0.00003 0.00016 -0.00039 -0.00006 -0.00043
119 5PZ 0.00013 -0.00047 0.00092 0.00009 0.00048
120 6D 0 0.00002 -0.00009 0.00017 0.00002 0.00012
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
122 6D-1 0.00002 -0.00007 0.00014 0.00001 0.00005
123 6D+2 0.00000 -0.00002 0.00005 0.00001 0.00008
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
125 7 H 1S -0.00065 0.00260 -0.00577 -0.00076 -0.00520
126 2S -0.00110 0.00437 -0.00963 -0.00126 -0.00867
127 3S -0.00100 0.00387 -0.00890 -0.00103 -0.00688
128 4PX -0.00002 0.00009 -0.00018 -0.00003 -0.00021
129 4PY 0.00001 -0.00005 0.00010 0.00002 0.00012
130 4PZ 0.00002 -0.00008 0.00021 0.00002 0.00009
131 5PX -0.00003 0.00014 -0.00033 -0.00005 -0.00037
132 5PY 0.00002 -0.00008 0.00019 0.00003 0.00022
133 5PZ 0.00013 -0.00047 0.00092 0.00009 0.00048
134 6D 0 0.00002 -0.00009 0.00017 0.00002 0.00012
135 6D+1 0.00002 -0.00006 0.00012 0.00001 0.00004
136 6D-1 -0.00001 0.00004 -0.00007 -0.00001 -0.00002
137 6D+2 0.00000 0.00001 -0.00002 0.00000 -0.00004
138 6D-2 0.00000 -0.00002 0.00004 0.00001 0.00007
139 8 H 1S -0.00065 0.00260 -0.00577 -0.00076 -0.00520
140 2S -0.00110 0.00437 -0.00963 -0.00126 -0.00867
141 3S -0.00100 0.00387 -0.00890 -0.00103 -0.00688
142 4PX 0.00002 -0.00009 0.00018 0.00003 0.00021
143 4PY 0.00001 -0.00005 0.00010 0.00002 0.00012
144 4PZ 0.00002 -0.00008 0.00021 0.00002 0.00009
145 5PX 0.00003 -0.00014 0.00033 0.00005 0.00037
146 5PY 0.00002 -0.00008 0.00019 0.00003 0.00022
147 5PZ 0.00013 -0.00047 0.00092 0.00009 0.00048
148 6D 0 0.00002 -0.00009 0.00017 0.00002 0.00012
149 6D+1 -0.00002 0.00006 -0.00012 -0.00001 -0.00004
150 6D-1 -0.00001 0.00004 -0.00007 -0.00001 -0.00002
151 6D+2 0.00000 0.00001 -0.00002 0.00000 -0.00004
152 6D-2 0.00000 0.00002 -0.00004 -0.00001 -0.00007
6 7 8 9 10
6 6PX 0.86825
7 6PY 0.00000 0.86825
8 6PZ 0.00000 0.00000 0.86869
9 7PX -0.04809 0.00000 0.00000 0.11936
10 7PY 0.00000 -0.04809 0.00000 0.00000 0.11936
11 7PZ 0.00000 0.00000 -0.04903 0.00000 0.00000
12 8PX 0.11721 0.00000 0.00000 0.01278 0.00000
13 8PY 0.00000 0.11721 0.00000 0.00000 0.01278
14 8PZ 0.00000 0.00000 0.11684 0.00000 0.00000
15 9PX -0.02018 0.00000 0.00000 0.04711 0.00000
16 9PY 0.00000 -0.02018 0.00000 0.00000 0.04711
17 9PZ 0.00000 0.00000 -0.02289 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00832 0.00000 0.00000
19 10D+1 -0.00556 0.00000 0.00000 0.01242 0.00000
20 10D-1 0.00000 -0.00556 0.00000 0.00000 0.01242
21 10D+2 0.00000 0.00945 0.00000 0.00000 -0.02122
22 10D-2 0.00945 0.00000 0.00000 -0.02122 0.00000
23 11D 0 0.00000 0.00000 0.00848 0.00000 0.00000
24 11D+1 -0.00639 0.00000 0.00000 0.01455 0.00000
25 11D-1 0.00000 -0.00639 0.00000 0.00000 0.01455
26 11D+2 0.00000 0.00885 0.00000 0.00000 -0.02062
27 11D-2 0.00885 0.00000 0.00000 -0.02062 0.00000
28 12F 0 0.00000 0.00000 -0.00014 0.00000 0.00000
29 12F+1 0.00084 0.00000 0.00000 -0.00173 0.00000
30 12F-1 0.00000 0.00084 0.00000 0.00000 -0.00173
31 12F+2 0.00000 0.00275 0.00000 0.00000 -0.00610
32 12F-2 0.00275 0.00000 0.00000 -0.00610 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00186 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.00301 0.00000 0.00000
36 2S 0.00000 0.00000 -0.01185 0.00000 0.00000
37 3S 0.00000 0.00000 0.02556 0.00000 0.00000
38 4S 0.00000 0.00000 0.00332 0.00000 0.00000
39 5S 0.00000 0.00000 0.01421 0.00000 0.00000
40 6PX 0.00073 0.00000 0.00000 -0.00212 0.00000
41 6PY 0.00000 0.00073 0.00000 0.00000 -0.00212
42 6PZ 0.00000 0.00000 -0.01722 0.00000 0.00000
43 7PX -0.00212 0.00000 0.00000 0.00489 0.00000
44 7PY 0.00000 -0.00212 0.00000 0.00000 0.00489
45 7PZ 0.00000 0.00000 0.04335 0.00000 0.00000
46 8PX -0.00005 0.00000 0.00000 0.00015 0.00000
47 8PY 0.00000 -0.00005 0.00000 0.00000 0.00015
48 8PZ 0.00000 0.00000 0.00490 0.00000 0.00000
49 9PX 0.00006 0.00000 0.00000 -0.00049 0.00000
50 9PY 0.00000 0.00006 0.00000 0.00000 -0.00049
51 9PZ 0.00000 0.00000 0.01999 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00595 0.00000 0.00000
53 10D+1 -0.00139 0.00000 0.00000 0.00380 0.00000
54 10D-1 0.00000 -0.00139 0.00000 0.00000 0.00380
55 10D+2 0.00000 -0.00013 0.00000 0.00000 -0.00029
56 10D-2 -0.00013 0.00000 0.00000 -0.00029 0.00000
57 11D 0 0.00000 0.00000 0.00649 0.00000 0.00000
58 11D+1 -0.00112 0.00000 0.00000 0.00279 0.00000
59 11D-1 0.00000 -0.00112 0.00000 0.00000 0.00279
60 11D+2 0.00000 0.00025 0.00000 0.00000 -0.00059
61 11D-2 0.00025 0.00000 0.00000 -0.00059 0.00000
62 12F 0 0.00000 0.00000 0.00013 0.00000 0.00000
63 12F+1 -0.00051 0.00000 0.00000 0.00157 0.00000
64 12F-1 0.00000 -0.00051 0.00000 0.00000 0.00157
65 12F+2 0.00000 0.00011 0.00000 0.00000 -0.00018
66 12F-2 0.00011 0.00000 0.00000 -0.00018 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 -0.00074 0.00000 0.00000
69 3 H 1S 0.00000 -0.02168 -0.00794 0.00000 0.05417
70 2S 0.00000 -0.03407 -0.01330 0.00000 0.08668
71 3S 0.00000 -0.02216 -0.01099 0.00000 0.05455
72 4PX -0.00010 0.00000 0.00000 0.00042 0.00000
73 4PY 0.00000 0.00067 0.00028 0.00000 -0.00230
74 4PZ 0.00000 0.00031 -0.00008 0.00000 -0.00108
75 5PX -0.00116 0.00000 0.00000 0.00297 0.00000
76 5PY 0.00000 -0.00056 0.00038 0.00000 -0.00065
77 5PZ 0.00000 0.00021 -0.00062 0.00000 -0.00142
78 6D 0 0.00000 -0.00002 0.00012 0.00000 0.00003
79 6D+1 0.00003 0.00000 0.00000 -0.00010 0.00000
80 6D-1 0.00000 -0.00011 0.00001 0.00000 0.00042
81 6D+2 0.00000 0.00005 0.00010 0.00000 -0.00026
82 6D-2 0.00022 0.00000 0.00000 -0.00066 0.00000
83 4 H 1S 0.01878 0.01084 -0.00794 -0.04692 -0.02709
84 2S 0.02950 0.01703 -0.01330 -0.07506 -0.04334
85 3S 0.01919 0.01108 -0.01099 -0.04724 -0.02728
86 4PX 0.00048 0.00033 -0.00024 -0.00162 -0.00118
87 4PY 0.00033 0.00009 -0.00014 -0.00118 -0.00026
88 4PZ -0.00027 -0.00016 -0.00008 0.00093 0.00054
89 5PX -0.00071 0.00026 -0.00033 0.00025 -0.00157
90 5PY 0.00026 -0.00101 -0.00019 -0.00157 0.00207
91 5PZ -0.00018 -0.00011 -0.00062 0.00123 0.00071
92 6D 0 0.00002 0.00001 0.00012 -0.00002 -0.00001
93 6D+1 -0.00008 -0.00006 0.00000 0.00029 0.00023
94 6D-1 -0.00006 -0.00001 0.00000 0.00023 0.00003
95 6D+2 -0.00007 0.00018 -0.00005 0.00018 -0.00056
96 6D-2 0.00010 -0.00007 -0.00009 -0.00036 0.00018
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151 6D+2 -0.00015 -0.00024 -0.00018 0.00000 0.00000
152 6D-2 0.00025 0.00041 0.00021 0.00000 0.00002
116 117 118 119 120
116 4PZ 0.00001
117 5PX 0.00000 0.00007
118 5PY 0.00002 0.00000 0.00013
119 5PZ 0.00002 0.00000 0.00003 0.00005
120 6D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
122 6D-1 0.00001 0.00000 0.00001 0.00001 0.00000
123 6D+2 -0.00001 0.00000 -0.00003 -0.00001 0.00000
124 6D-2 0.00000 0.00002 0.00000 0.00000 0.00000
125 7 H 1S -0.00013 -0.00117 0.00085 -0.00029 -0.00014
126 2S -0.00021 -0.00187 0.00140 -0.00048 -0.00023
127 3S -0.00022 -0.00117 0.00060 -0.00051 -0.00013
128 4PX 0.00000 -0.00004 0.00005 -0.00001 -0.00001
129 4PY 0.00000 0.00003 -0.00003 0.00000 0.00000
130 4PZ 0.00000 -0.00002 0.00002 0.00001 0.00000
131 5PX 0.00000 0.00001 0.00010 0.00000 -0.00001
132 5PY -0.00003 0.00004 -0.00007 -0.00003 0.00001
133 5PZ 0.00001 -0.00003 0.00001 0.00003 0.00000
134 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
135 6D+1 0.00000 -0.00001 0.00001 0.00000 0.00000
136 6D-1 0.00000 0.00001 -0.00001 0.00000 0.00000
137 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000
138 6D-2 0.00000 0.00001 -0.00002 -0.00001 0.00000
139 8 H 1S -0.00013 0.00117 0.00085 -0.00029 -0.00014
140 2S -0.00021 0.00187 0.00140 -0.00048 -0.00023
141 3S -0.00022 0.00117 0.00060 -0.00051 -0.00013
142 4PX 0.00000 -0.00004 -0.00005 0.00001 0.00001
143 4PY 0.00000 -0.00003 -0.00003 0.00000 0.00000
144 4PZ 0.00000 0.00002 0.00002 0.00001 0.00000
145 5PX 0.00000 0.00001 -0.00010 0.00000 0.00001
146 5PY -0.00003 -0.00004 -0.00007 -0.00003 0.00001
147 5PZ 0.00001 0.00003 0.00001 0.00003 0.00000
148 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
149 6D+1 0.00000 -0.00001 -0.00001 0.00000 0.00000
150 6D-1 0.00000 -0.00001 -0.00001 0.00000 0.00000
151 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000
152 6D-2 0.00000 0.00001 0.00002 0.00001 0.00000
121 122 123 124 125
121 6D+1 0.00000
122 6D-1 0.00000 0.00000
123 6D+2 0.00000 0.00000 0.00001
124 6D-2 0.00000 0.00000 0.00000 0.00000
125 7 H 1S -0.00004 -0.00001 -0.00014 -0.00026 0.03313
126 2S -0.00007 -0.00002 -0.00023 -0.00042 0.05338
127 3S -0.00004 -0.00006 -0.00009 -0.00026 0.03203
128 4PX 0.00000 0.00000 -0.00001 -0.00001 0.00138
129 4PY 0.00000 0.00000 0.00001 0.00001 -0.00080
130 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00060
131 5PX 0.00000 0.00001 -0.00002 0.00000 0.00112
132 5PY 0.00000 -0.00001 0.00002 0.00001 -0.00065
133 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00067
134 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00012
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00023
136 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00013
137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00016
138 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00027
139 8 H 1S 0.00004 -0.00001 -0.00014 0.00026 -0.00385
140 2S 0.00007 -0.00002 -0.00023 0.00042 -0.00578
141 3S 0.00004 -0.00006 -0.00009 0.00026 -0.00529
142 4PX 0.00000 0.00000 0.00001 -0.00001 -0.00011
143 4PY 0.00000 0.00000 0.00001 -0.00001 0.00013
144 4PZ 0.00000 0.00000 0.00000 0.00001 -0.00013
145 5PX 0.00000 -0.00001 0.00002 0.00000 -0.00132
146 5PY 0.00000 -0.00001 0.00002 -0.00001 0.00058
147 5PZ 0.00000 0.00000 0.00000 0.00001 -0.00029
148 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00014
149 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00004
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00030
152 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
126 127 128 129 130
126 2S 0.08604
127 3S 0.05165 0.03253
128 4PX 0.00223 0.00128 0.00006
129 4PY -0.00129 -0.00074 -0.00003 0.00002
130 4PZ 0.00096 0.00051 0.00003 -0.00002 0.00001
131 5PX 0.00183 0.00090 0.00006 -0.00003 0.00002
132 5PY -0.00106 -0.00052 -0.00003 0.00003 -0.00001
133 5PZ 0.00107 0.00046 0.00003 -0.00002 0.00002
134 6D 0 -0.00020 -0.00011 -0.00001 0.00000 0.00000
135 6D+1 0.00037 0.00019 0.00001 -0.00001 0.00001
136 6D-1 -0.00022 -0.00011 -0.00001 0.00000 0.00000
137 6D+2 0.00026 0.00013 0.00001 0.00000 0.00000
138 6D-2 -0.00045 -0.00023 -0.00001 0.00001 -0.00001
139 8 H 1S -0.00578 -0.00529 0.00011 0.00013 -0.00013
140 2S -0.00863 -0.00806 0.00019 0.00020 -0.00021
141 3S -0.00806 -0.00521 -0.00001 0.00020 -0.00022
142 4PX -0.00019 0.00001 -0.00002 0.00000 0.00000
143 4PY 0.00020 0.00020 0.00000 0.00000 0.00000
144 4PZ -0.00021 -0.00022 0.00000 0.00000 0.00000
145 5PX -0.00214 -0.00110 -0.00007 0.00004 -0.00002
146 5PY 0.00092 0.00072 0.00001 0.00000 0.00001
147 5PZ -0.00048 -0.00051 0.00000 0.00001 0.00001
148 6D 0 -0.00023 -0.00013 -0.00001 0.00000 0.00000
149 6D+1 -0.00002 0.00003 0.00000 0.00000 0.00000
150 6D-1 0.00007 0.00007 0.00000 0.00000 0.00000
151 6D+2 0.00048 0.00027 0.00001 -0.00001 0.00001
152 6D-2 -0.00001 -0.00005 0.00000 0.00000 0.00000
131 132 133 134 135
131 5PX 0.00012
132 5PY -0.00002 0.00009
133 5PZ 0.00002 -0.00001 0.00005
134 6D 0 -0.00001 0.00001 0.00000 0.00000
135 6D+1 0.00001 -0.00001 0.00001 0.00000 0.00000
136 6D-1 -0.00001 0.00001 -0.00001 0.00000 0.00000
137 6D+2 0.00002 0.00001 0.00000 0.00000 0.00000
138 6D-2 -0.00002 0.00002 -0.00001 0.00000 0.00000
139 8 H 1S 0.00132 0.00058 -0.00029 -0.00014 0.00001
140 2S 0.00214 0.00092 -0.00048 -0.00023 0.00002
141 3S 0.00110 0.00072 -0.00051 -0.00013 -0.00003
142 4PX -0.00007 -0.00001 0.00000 0.00001 0.00000
143 4PY -0.00004 0.00000 0.00001 0.00000 0.00000
144 4PZ 0.00002 0.00001 0.00001 0.00000 0.00000
145 5PX -0.00011 0.00003 -0.00003 0.00001 -0.00001
146 5PY -0.00003 0.00005 0.00002 0.00001 0.00000
147 5PZ 0.00003 0.00002 0.00003 0.00000 0.00000
148 6D 0 -0.00001 0.00001 0.00000 0.00000 0.00000
149 6D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
150 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
151 6D+2 0.00002 0.00000 0.00001 0.00000 0.00000
152 6D-2 0.00002 -0.00001 0.00000 0.00000 0.00000
136 137 138 139 140
136 6D-1 0.00000
137 6D+2 0.00000 0.00000
138 6D-2 0.00000 0.00000 0.00001
139 8 H 1S 0.00004 0.00030 0.00001 0.03313
140 2S 0.00007 0.00048 0.00001 0.05338 0.08604
141 3S 0.00007 0.00027 0.00005 0.03203 0.05165
142 4PX 0.00000 -0.00001 0.00000 -0.00138 -0.00223
143 4PY 0.00000 -0.00001 0.00000 -0.00080 -0.00129
144 4PZ 0.00000 0.00001 0.00000 0.00060 0.00096
145 5PX 0.00001 -0.00002 0.00002 -0.00112 -0.00183
146 5PY 0.00000 0.00000 0.00001 -0.00065 -0.00106
147 5PZ 0.00000 0.00001 0.00000 0.00067 0.00107
148 6D 0 0.00000 0.00000 0.00000 -0.00012 -0.00020
149 6D+1 0.00000 0.00000 0.00000 -0.00023 -0.00037
150 6D-1 0.00000 0.00000 0.00000 -0.00013 -0.00022
151 6D+2 0.00000 0.00000 0.00000 0.00016 0.00026
152 6D-2 0.00000 0.00000 0.00000 0.00027 0.00045
141 142 143 144 145
141 3S 0.03253
142 4PX -0.00128 0.00006
143 4PY -0.00074 0.00003 0.00002
144 4PZ 0.00051 -0.00003 -0.00002 0.00001
145 5PX -0.00090 0.00006 0.00003 -0.00002 0.00012
146 5PY -0.00052 0.00003 0.00003 -0.00001 0.00002
147 5PZ 0.00046 -0.00003 -0.00002 0.00002 -0.00002
148 6D 0 -0.00011 0.00001 0.00000 0.00000 0.00001
149 6D+1 -0.00019 0.00001 0.00001 -0.00001 0.00001
150 6D-1 -0.00011 0.00001 0.00000 0.00000 0.00001
151 6D+2 0.00013 -0.00001 0.00000 0.00000 -0.00002
152 6D-2 0.00023 -0.00001 -0.00001 0.00001 -0.00002
146 147 148 149 150
146 5PY 0.00009
147 5PZ -0.00001 0.00005
148 6D 0 0.00001 0.00000 0.00000
149 6D+1 0.00001 -0.00001 0.00000 0.00000
150 6D-1 0.00001 -0.00001 0.00000 0.00000 0.00000
151 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
152 6D-2 -0.00002 0.00001 0.00000 0.00000 0.00000
151 152
151 6D+2 0.00000
152 6D-2 0.00000 0.00001
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.15741
2 2S -0.15386 2.10876
3 3S -0.00204 -0.02895 0.41875
4 4S -0.00280 0.05340 0.03441 0.01086
5 5S 0.00047 -0.01401 0.12842 0.01084 0.05788
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.00001 0.00000 0.00002
36 2S 0.00000 0.00000 -0.00030 0.00000 -0.00042
37 3S 0.00001 -0.00030 0.00874 0.00028 0.00351
38 4S 0.00000 0.00000 0.00028 0.00000 0.00006
39 5S 0.00002 -0.00042 0.00351 0.00006 0.00254
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 -0.00040 0.00000 -0.00040
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00004 -0.00135 0.02877 0.00154 0.01904
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00061 0.00001 0.00056
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00009 -0.00247 0.02078 0.00144 0.01590
52 10D 0 0.00005 -0.00130 0.00864 0.00079 0.00323
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 -0.00005 0.00261 0.00014 0.00088
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.00009 0.00062 0.00006 0.00006
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
69 3 H 1S 0.00000 -0.00010 0.01012 0.00047 0.00323
70 2S 0.00009 -0.00314 0.03911 0.00281 0.01265
71 3S 0.00009 -0.00245 0.01794 0.00142 0.00376
72 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
73 4PY 0.00000 -0.00002 0.00056 0.00005 0.00008
74 4PZ 0.00000 0.00000 0.00009 0.00001 0.00002
75 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
76 5PY 0.00002 -0.00047 0.00323 0.00038 0.00062
77 5PZ 0.00000 -0.00007 0.00049 0.00005 0.00013
78 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
79 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
80 6D-1 0.00000 -0.00001 0.00005 0.00001 0.00001
81 6D+2 0.00000 -0.00002 0.00011 0.00002 0.00001
82 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
83 4 H 1S 0.00000 -0.00010 0.01012 0.00047 0.00323
84 2S 0.00009 -0.00314 0.03911 0.00281 0.01265
85 3S 0.00009 -0.00245 0.01794 0.00142 0.00376
86 4PX 0.00000 -0.00001 0.00042 0.00004 0.00006
87 4PY 0.00000 0.00000 0.00014 0.00001 0.00002
88 4PZ 0.00000 0.00000 0.00009 0.00001 0.00002
89 5PX 0.00001 -0.00035 0.00243 0.00029 0.00047
90 5PY 0.00000 -0.00012 0.00081 0.00010 0.00016
91 5PZ 0.00000 -0.00007 0.00049 0.00005 0.00013
92 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
93 6D+1 0.00000 -0.00001 0.00004 0.00001 0.00000
94 6D-1 0.00000 0.00000 0.00001 0.00000 0.00000
95 6D+2 0.00000 0.00000 0.00003 0.00001 0.00000
96 6D-2 0.00000 -0.00001 0.00008 0.00002 0.00001
97 5 H 1S 0.00000 -0.00010 0.01012 0.00047 0.00323
98 2S 0.00009 -0.00314 0.03911 0.00281 0.01265
99 3S 0.00009 -0.00245 0.01794 0.00142 0.00376
100 4PX 0.00000 -0.00001 0.00042 0.00004 0.00006
101 4PY 0.00000 0.00000 0.00014 0.00001 0.00002
102 4PZ 0.00000 0.00000 0.00009 0.00001 0.00002
103 5PX 0.00001 -0.00035 0.00243 0.00029 0.00047
104 5PY 0.00000 -0.00012 0.00081 0.00010 0.00016
105 5PZ 0.00000 -0.00007 0.00049 0.00005 0.00013
106 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
107 6D+1 0.00000 -0.00001 0.00004 0.00001 0.00000
108 6D-1 0.00000 0.00000 0.00001 0.00000 0.00000
109 6D+2 0.00000 0.00000 0.00003 0.00001 0.00000
110 6D-2 0.00000 -0.00001 0.00008 0.00002 0.00001
111 6 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00022
112 2S 0.00000 0.00000 -0.00021 0.00000 -0.00120
113 3S 0.00000 0.00006 -0.00146 -0.00007 -0.00266
114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
118 5PY 0.00000 0.00000 -0.00001 0.00000 -0.00003
119 5PZ 0.00000 0.00000 0.00003 0.00000 0.00006
120 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
122 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
123 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
125 7 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00022
126 2S 0.00000 0.00000 -0.00021 0.00000 -0.00120
127 3S 0.00000 0.00006 -0.00146 -0.00007 -0.00266
128 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
129 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
130 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
131 5PX 0.00000 0.00000 -0.00001 0.00000 -0.00002
132 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
133 5PZ 0.00000 0.00000 0.00003 0.00000 0.00006
134 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
136 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
139 8 H 1S 0.00000 0.00000 -0.00001 0.00000 -0.00022
140 2S 0.00000 0.00000 -0.00021 0.00000 -0.00120
141 3S 0.00000 0.00006 -0.00146 -0.00007 -0.00266
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
145 5PX 0.00000 0.00000 -0.00001 0.00000 -0.00002
146 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
147 5PZ 0.00000 0.00000 0.00003 0.00000 0.00006
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 6PX 1.73649
7 6PY 0.00000 1.73649
8 6PZ 0.00000 0.00000 1.73739
9 7PX -0.01260 0.00000 0.00000 0.23872
10 7PY 0.00000 -0.01260 0.00000 0.00000 0.23872
11 7PZ 0.00000 0.00000 -0.01285 0.00000 0.00000
12 8PX 0.12756 0.00000 0.00000 0.01558 0.00000
13 8PY 0.00000 0.12756 0.00000 0.00000 0.01558
14 8PZ 0.00000 0.00000 0.12716 0.00000 0.00000
15 9PX -0.00204 0.00000 0.00000 0.06355 0.00000
16 9PY 0.00000 -0.00204 0.00000 0.00000 0.06355
17 9PZ 0.00000 0.00000 -0.00232 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
37 3S 0.00000 0.00000 -0.00040 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 -0.00040 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX -0.00001 0.00000 0.00000 0.00082 0.00000
44 7PY 0.00000 -0.00001 0.00000 0.00000 0.00082
45 7PZ 0.00000 0.00000 -0.00138 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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140 2S 0.00000 0.00000 0.00000 0.00000 0.00000
141 3S 0.00000 0.00000 0.00000 0.00000 -0.00002
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
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137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
139 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
140 2S 0.00000 0.00000 0.00000 0.00000 0.00000
141 3S 0.00000 0.00000 0.00000 0.00000 0.00000
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
111 112 113 114 115
111 6 H 1S 0.06626
112 2S 0.07541 0.17207
113 3S 0.02393 0.08149 0.06506
114 4PX 0.00000 0.00000 0.00000 0.00000
115 4PY 0.00000 0.00000 0.00000 0.00000 0.00016
116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
117 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
118 5PY 0.00000 0.00000 0.00000 0.00000 0.00010
119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
120 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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123 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
125 7 H 1S 0.00000 -0.00004 -0.00055 0.00000 0.00000
126 2S -0.00004 -0.00059 -0.00252 0.00000 0.00000
127 3S -0.00055 -0.00252 -0.00359 0.00001 -0.00001
128 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
129 4PY 0.00000 0.00000 0.00001 0.00000 0.00000
130 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
131 5PX 0.00000 0.00002 -0.00001 0.00000 0.00000
132 5PY 0.00002 0.00026 0.00037 0.00000 0.00000
133 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
134 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
136 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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138 6D-2 0.00000 0.00001 0.00001 0.00000 0.00000
139 8 H 1S 0.00000 -0.00004 -0.00055 0.00000 0.00000
140 2S -0.00004 -0.00059 -0.00252 0.00000 0.00000
141 3S -0.00055 -0.00252 -0.00359 0.00001 -0.00001
142 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
143 4PY 0.00000 0.00000 0.00001 0.00000 0.00000
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
145 5PX 0.00000 0.00002 -0.00001 0.00000 0.00000
146 5PY 0.00002 0.00026 0.00037 0.00000 0.00000
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
152 6D-2 0.00000 0.00001 0.00001 0.00000 0.00000
116 117 118 119 120
116 4PZ 0.00003
117 5PX 0.00000 0.00015
118 5PY 0.00000 0.00000 0.00026
119 5PZ 0.00003 0.00000 0.00000 0.00010
120 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
122 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
123 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
125 7 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000
126 2S 0.00000 0.00012 0.00016 0.00000 0.00000
127 3S 0.00000 0.00019 0.00017 0.00000 0.00000
128 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
129 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
130 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
131 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
132 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
133 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
134 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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138 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
139 8 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000
140 2S 0.00000 0.00012 0.00016 0.00000 0.00000
141 3S 0.00000 0.00019 0.00017 0.00000 0.00000
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
121 122 123 124 125
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123 6D+2 0.00000 0.00000 0.00001
124 6D-2 0.00000 0.00000 0.00000 0.00001
125 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.06626
126 2S 0.00000 0.00000 0.00000 0.00001 0.07541
127 3S 0.00000 0.00000 0.00000 0.00001 0.02393
128 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
129 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
130 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
131 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
132 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
133 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
134 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
136 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
139 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
140 2S 0.00000 0.00000 0.00000 0.00001 -0.00004
141 3S 0.00000 0.00000 0.00000 0.00001 -0.00055
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
146 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
126 127 128 129 130
126 2S 0.17207
127 3S 0.08149 0.06506
128 4PX 0.00000 0.00000 0.00012
129 4PY 0.00000 0.00000 0.00000 0.00004
130 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003
131 5PX 0.00000 0.00000 0.00008 0.00000 0.00000
132 5PY 0.00000 0.00000 0.00000 0.00003 0.00000
133 5PZ 0.00000 0.00000 0.00000 0.00000 0.00003
134 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
136 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
139 8 H 1S -0.00004 -0.00055 0.00000 0.00000 0.00000
140 2S -0.00059 -0.00252 0.00000 0.00000 0.00000
141 3S -0.00252 -0.00359 0.00000 0.00000 0.00000
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
145 5PX 0.00028 0.00036 0.00000 0.00000 0.00000
146 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
151 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
131 132 133 134 135
131 5PX 0.00023
132 5PY 0.00000 0.00018
133 5PZ 0.00000 0.00000 0.00010
134 6D 0 0.00000 0.00000 0.00000 0.00000
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136 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
138 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
139 8 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000
140 2S 0.00028 0.00000 0.00000 0.00000 0.00000
141 3S 0.00036 0.00000 0.00000 0.00000 0.00000
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
145 5PX 0.00003 0.00000 0.00000 0.00000 0.00000
146 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
136 137 138 139 140
136 6D-1 0.00000
137 6D+2 0.00000 0.00001
138 6D-2 0.00000 0.00000 0.00001
139 8 H 1S 0.00000 0.00000 0.00000 0.06626
140 2S 0.00000 0.00001 0.00000 0.07541 0.17207
141 3S 0.00000 0.00001 0.00000 0.02393 0.08149
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
146 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
141 142 143 144 145
141 3S 0.06506
142 4PX 0.00000 0.00012
143 4PY 0.00000 0.00000 0.00004
144 4PZ 0.00000 0.00000 0.00000 0.00003
145 5PX 0.00000 0.00008 0.00000 0.00000 0.00023
146 5PY 0.00000 0.00000 0.00003 0.00000 0.00000
147 5PZ 0.00000 0.00000 0.00000 0.00003 0.00000
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
146 147 148 149 150
146 5PY 0.00018
147 5PZ 0.00000 0.00010
148 6D 0 0.00000 0.00000 0.00000
149 6D+1 0.00000 0.00000 0.00000 0.00001
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
151 152
151 6D+2 0.00001
152 6D-2 0.00000 0.00001
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.94073 0.97036 0.97036 0.00000
3 3S 0.83465 0.41733 0.41733 0.00000
4 4S 0.12648 0.06324 0.06324 0.00000
5 5S 0.27800 0.13900 0.13900 0.00000
6 6PX 1.84365 0.92183 0.92183 0.00000
7 6PY 1.84365 0.92183 0.92183 0.00000
8 6PZ 1.84393 0.92197 0.92197 0.00000
9 7PX 0.54467 0.27234 0.27234 0.00000
10 7PY 0.54467 0.27234 0.27234 0.00000
11 7PZ 0.56012 0.28006 0.28006 0.00000
12 8PX 0.19199 0.09599 0.09599 0.00000
13 8PY 0.19199 0.09599 0.09599 0.00000
14 8PZ 0.19286 0.09643 0.09643 0.00000
15 9PX 0.20654 0.10327 0.10327 0.00000
16 9PY 0.20654 0.10327 0.10327 0.00000
17 9PZ 0.20479 0.10239 0.10239 0.00000
18 10D 0 0.03817 0.01908 0.01908 0.00000
19 10D+1 0.02329 0.01164 0.01164 0.00000
20 10D-1 0.02329 0.01164 0.01164 0.00000
21 10D+2 0.04350 0.02175 0.02175 0.00000
22 10D-2 0.04350 0.02175 0.02175 0.00000
23 11D 0 0.02804 0.01402 0.01402 0.00000
24 11D+1 0.01551 0.00776 0.00776 0.00000
25 11D-1 0.01551 0.00776 0.00776 0.00000
26 11D+2 0.02901 0.01450 0.01450 0.00000
27 11D-2 0.02901 0.01450 0.01450 0.00000
28 12F 0 0.00373 0.00187 0.00187 0.00000
29 12F+1 0.00126 0.00063 0.00063 0.00000
30 12F-1 0.00126 0.00063 0.00063 0.00000
31 12F+2 0.00488 0.00244 0.00244 0.00000
32 12F-2 0.00488 0.00244 0.00244 0.00000
33 12F+3 0.00000 0.00000 0.00000 0.00000
34 12F-3 0.00658 0.00329 0.00329 0.00000
35 2 Si 1S 1.99998 0.99999 0.99999 0.00000
36 2S 1.94073 0.97036 0.97036 0.00000
37 3S 0.83465 0.41733 0.41733 0.00000
38 4S 0.12648 0.06324 0.06324 0.00000
39 5S 0.27800 0.13900 0.13900 0.00000
40 6PX 1.84365 0.92183 0.92183 0.00000
41 6PY 1.84365 0.92183 0.92183 0.00000
42 6PZ 1.84393 0.92197 0.92197 0.00000
43 7PX 0.54467 0.27234 0.27234 0.00000
44 7PY 0.54467 0.27234 0.27234 0.00000
45 7PZ 0.56012 0.28006 0.28006 0.00000
46 8PX 0.19199 0.09599 0.09599 0.00000
47 8PY 0.19199 0.09599 0.09599 0.00000
48 8PZ 0.19286 0.09643 0.09643 0.00000
49 9PX 0.20654 0.10327 0.10327 0.00000
50 9PY 0.20654 0.10327 0.10327 0.00000
51 9PZ 0.20479 0.10239 0.10239 0.00000
52 10D 0 0.03817 0.01908 0.01908 0.00000
53 10D+1 0.02329 0.01164 0.01164 0.00000
54 10D-1 0.02329 0.01164 0.01164 0.00000
55 10D+2 0.04350 0.02175 0.02175 0.00000
56 10D-2 0.04350 0.02175 0.02175 0.00000
57 11D 0 0.02804 0.01402 0.01402 0.00000
58 11D+1 0.01551 0.00776 0.00776 0.00000
59 11D-1 0.01551 0.00776 0.00776 0.00000
60 11D+2 0.02901 0.01450 0.01450 0.00000
61 11D-2 0.02901 0.01450 0.01450 0.00000
62 12F 0 0.00373 0.00187 0.00187 0.00000
63 12F+1 0.00126 0.00063 0.00063 0.00000
64 12F-1 0.00126 0.00063 0.00063 0.00000
65 12F+2 0.00488 0.00244 0.00244 0.00000
66 12F-2 0.00488 0.00244 0.00244 0.00000
67 12F+3 0.00000 0.00000 0.00000 0.00000
68 12F-3 0.00658 0.00329 0.00329 0.00000
69 3 H 1S 0.23892 0.11946 0.11946 0.00000
70 2S 0.53912 0.26956 0.26956 0.00000
71 3S 0.25155 0.12578 0.12578 0.00000
72 4PX 0.00009 0.00004 0.00004 0.00000
73 4PY 0.00222 0.00111 0.00111 0.00000
74 4PZ 0.00047 0.00024 0.00024 0.00000
75 5PX 0.00253 0.00126 0.00126 0.00000
76 5PY 0.00617 0.00308 0.00308 0.00000
77 5PZ 0.00273 0.00136 0.00136 0.00000
78 6D 0 0.00011 0.00005 0.00005 0.00000
79 6D+1 0.00000 0.00000 0.00000 0.00000
80 6D-1 0.00017 0.00009 0.00009 0.00000
81 6D+2 0.00022 0.00011 0.00011 0.00000
82 6D-2 0.00017 0.00009 0.00009 0.00000
83 4 H 1S 0.23892 0.11946 0.11946 0.00000
84 2S 0.53912 0.26956 0.26956 0.00000
85 3S 0.25155 0.12578 0.12578 0.00000
86 4PX 0.00169 0.00084 0.00084 0.00000
87 4PY 0.00062 0.00031 0.00031 0.00000
88 4PZ 0.00047 0.00024 0.00024 0.00000
89 5PX 0.00526 0.00263 0.00263 0.00000
90 5PY 0.00344 0.00172 0.00172 0.00000
91 5PZ 0.00273 0.00136 0.00136 0.00000
92 6D 0 0.00011 0.00005 0.00005 0.00000
93 6D+1 0.00013 0.00006 0.00006 0.00000
94 6D-1 0.00005 0.00002 0.00002 0.00000
95 6D+2 0.00018 0.00009 0.00009 0.00000
96 6D-2 0.00021 0.00010 0.00010 0.00000
97 5 H 1S 0.23892 0.11946 0.11946 0.00000
98 2S 0.53912 0.26956 0.26956 0.00000
99 3S 0.25155 0.12578 0.12578 0.00000
100 4PX 0.00169 0.00084 0.00084 0.00000
101 4PY 0.00062 0.00031 0.00031 0.00000
102 4PZ 0.00047 0.00024 0.00024 0.00000
103 5PX 0.00526 0.00263 0.00263 0.00000
104 5PY 0.00344 0.00172 0.00172 0.00000
105 5PZ 0.00273 0.00136 0.00136 0.00000
106 6D 0 0.00011 0.00005 0.00005 0.00000
107 6D+1 0.00013 0.00006 0.00006 0.00000
108 6D-1 0.00005 0.00002 0.00002 0.00000
109 6D+2 0.00018 0.00009 0.00009 0.00000
110 6D-2 0.00021 0.00010 0.00010 0.00000
111 6 H 1S 0.23892 0.11946 0.11946 0.00000
112 2S 0.53912 0.26956 0.26956 0.00000
113 3S 0.25155 0.12578 0.12578 0.00000
114 4PX 0.00009 0.00004 0.00004 0.00000
115 4PY 0.00222 0.00111 0.00111 0.00000
116 4PZ 0.00047 0.00024 0.00024 0.00000
117 5PX 0.00253 0.00126 0.00126 0.00000
118 5PY 0.00617 0.00308 0.00308 0.00000
119 5PZ 0.00273 0.00136 0.00136 0.00000
120 6D 0 0.00011 0.00005 0.00005 0.00000
121 6D+1 0.00000 0.00000 0.00000 0.00000
122 6D-1 0.00017 0.00009 0.00009 0.00000
123 6D+2 0.00022 0.00011 0.00011 0.00000
124 6D-2 0.00017 0.00009 0.00009 0.00000
125 7 H 1S 0.23892 0.11946 0.11946 0.00000
126 2S 0.53912 0.26956 0.26956 0.00000
127 3S 0.25155 0.12578 0.12578 0.00000
128 4PX 0.00169 0.00084 0.00084 0.00000
129 4PY 0.00062 0.00031 0.00031 0.00000
130 4PZ 0.00047 0.00024 0.00024 0.00000
131 5PX 0.00526 0.00263 0.00263 0.00000
132 5PY 0.00344 0.00172 0.00172 0.00000
133 5PZ 0.00273 0.00136 0.00136 0.00000
134 6D 0 0.00011 0.00005 0.00005 0.00000
135 6D+1 0.00013 0.00006 0.00006 0.00000
136 6D-1 0.00005 0.00002 0.00002 0.00000
137 6D+2 0.00018 0.00009 0.00009 0.00000
138 6D-2 0.00021 0.00010 0.00010 0.00000
139 8 H 1S 0.23892 0.11946 0.11946 0.00000
140 2S 0.53912 0.26956 0.26956 0.00000
141 3S 0.25155 0.12578 0.12578 0.00000
142 4PX 0.00169 0.00084 0.00084 0.00000
143 4PY 0.00062 0.00031 0.00031 0.00000
144 4PZ 0.00047 0.00024 0.00024 0.00000
145 5PX 0.00526 0.00263 0.00263 0.00000
146 5PY 0.00344 0.00172 0.00172 0.00000
147 5PZ 0.00273 0.00136 0.00136 0.00000
148 6D 0 0.00011 0.00005 0.00005 0.00000
149 6D+1 0.00013 0.00006 0.00006 0.00000
150 6D-1 0.00005 0.00002 0.00002 0.00000
151 6D+2 0.00018 0.00009 0.00009 0.00000
152 6D-2 0.00021 0.00010 0.00010 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Si 12.260121 0.421326 0.416426 0.416426 0.416426 -0.021372
2 Si 0.421326 12.260121 -0.021372 -0.021372 -0.021372 0.416426
3 H 0.416426 -0.021372 0.666050 -0.008991 -0.008991 0.000556
4 H 0.416426 -0.021372 -0.008991 0.666050 -0.008991 0.000393
5 H 0.416426 -0.021372 -0.008991 -0.008991 0.666050 0.000393
6 H -0.021372 0.416426 0.000556 0.000393 0.000393 0.666050
7 H -0.021372 0.416426 0.000393 0.000393 0.000556 -0.008991
8 H -0.021372 0.416426 0.000393 0.000556 0.000393 -0.008991
7 8
1 Si -0.021372 -0.021372
2 Si 0.416426 0.416426
3 H 0.000393 0.000393
4 H 0.000393 0.000556
5 H 0.000556 0.000393
6 H -0.008991 -0.008991
7 H 0.666050 -0.008991
8 H -0.008991 0.666050
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
7 8
1 Si 0.000000 0.000000
2 Si 0.000000 0.000000
3 H 0.000000 0.000000
4 H 0.000000 0.000000
5 H 0.000000 0.000000
6 H 0.000000 0.000000
7 H 0.000000 0.000000
8 H 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Si 0.133391 0.000000
2 Si 0.133391 0.000000
3 H -0.044464 0.000000
4 H -0.044464 0.000000
5 H -0.044464 0.000000
6 H -0.044464 0.000000
7 H -0.044464 0.000000
8 H -0.044464 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Si 0.000000 0.000000
2 Si 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 313.8334
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -31.9288 YY= -31.9288 ZZ= -33.0915
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.3876 YY= 0.3876 ZZ= -0.7751
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -85.6846 YYYY= -85.6846 ZZZZ= -363.1240 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.8252 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -28.5615 XXZZ= -80.5692 YYZZ= -80.5692
XXYZ= 2.8252 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.044373104296D+01 E-N=-1.567059021960D+03 KE= 5.813705353390D+02
Symmetry AG KE= 2.657690523634D+02
Symmetry BG KE= 2.607927760354D+01
Symmetry AU KE= 2.600999085082D+01
Symmetry BU KE= 2.635122145212D+02
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -68.775091 92.239821
2 (A2U)--O -68.775089 92.239716
3 (A1G)--O -6.124793 13.234708
4 (A2U)--O -6.124653 13.238262
5 (A1G)--O -4.230903 12.189601
6 (EU)--O -4.230667 12.193297
7 (EU)--O -4.230667 12.193297
8 (EG)--O -4.230587 12.194974
9 (EG)--O -4.230587 12.194974
10 (A2U)--O -4.230225 12.204279
11 (A1G)--O -0.756970 1.090738
12 (A2U)--O -0.679606 1.068855
13 (EU)--O -0.499485 0.811699
14 (EU)--O -0.499485 0.811699
15 (EG)--O -0.473233 0.844664
16 (EG)--O -0.473233 0.844664
17 (A1G)--O -0.405065 1.090019
18 (A2U)--V 0.131058 0.689880
19 (EU)--V 0.132567 0.539047
20 (EU)--V 0.132567 0.539047
21 (A1G)--V 0.147836 0.585283
22 (EG)--V 0.168878 0.425416
23 (EG)--V 0.168878 0.425416
24 (A2U)--V 0.199150 0.680483
25 (A1G)--V 0.261105 0.576471
26 (EU)--V 0.291211 0.642547
27 (EU)--V 0.291211 0.642547
28 (EG)--V 0.318075 0.594256
29 (EG)--V 0.318075 0.594256
30 (EU)--V 0.326255 0.585159
31 (EU)--V 0.326255 0.585159
32 (A2U)--V 0.357249 1.303172
33 (A1G)--V 0.419117 0.704776
34 (EU)--V 0.452144 0.945568
35 (EU)--V 0.452144 0.945568
36 (EG)--V 0.462698 0.991931
37 (EG)--V 0.462698 0.991931
38 (A1G)--V 0.508757 1.317726
39 (EG)--V 0.519673 0.875607
40 (EG)--V 0.519673 0.875607
41 (A2U)--V 0.522132 1.498625
42 (A2U)--V 0.556449 0.832917
43 (EG)--V 0.658051 1.178383
44 (EG)--V 0.658051 1.178383
45 (A1G)--V 0.700358 1.491992
46 (A2U)--V 0.828725 1.749265
47 (A1U)--V 0.845595 1.067434
48 (A2G)--V 0.851481 1.066114
49 (EU)--V 0.854645 1.393501
50 (EU)--V 0.854645 1.393501
51 (EU)--V 0.960524 1.304431
52 (EU)--V 0.960524 1.304431
53 (EG)--V 0.983295 1.391349
54 (EG)--V 0.983295 1.391349
55 (A1G)--V 1.000702 1.347699
56 (A2U)--V 1.061503 1.620163
57 (EU)--V 1.104404 1.505346
58 (EU)--V 1.104404 1.505346
59 (EG)--V 1.140410 1.685630
60 (EG)--V 1.140410 1.685630
61 (EU)--V 1.213190 1.888816
62 (EU)--V 1.213190 1.888816
63 (A1G)--V 1.236509 1.748345
64 (EG)--V 1.299719 1.944870
65 (EG)--V 1.299719 1.944870
66 (EU)--V 1.301970 1.698334
67 (EU)--V 1.301970 1.698334
68 (A2U)--V 1.314548 2.061272
69 (EG)--V 1.355746 1.575226
70 (EG)--V 1.355746 1.575226
71 (A1G)--V 1.432296 1.871594
72 (A2U)--V 1.472540 1.932005
73 (EG)--V 1.490413 1.800536
74 (EG)--V 1.490413 1.800536
75 (A1U)--V 1.496790 1.791077
76 (EU)--V 1.565833 2.056638
77 (EU)--V 1.565833 2.056638
78 (A2U)--V 1.622257 3.106267
79 (A1G)--V 1.627032 3.327970
80 (A2G)--V 1.641010 1.958686
81 (EU)--V 1.694502 2.112927
82 (EU)--V 1.694502 2.112927
83 (EG)--V 1.711719 2.488118
84 (EG)--V 1.711719 2.488118
85 (A2U)--V 1.769707 2.880317
86 (EU)--V 1.817061 3.081654
87 (EU)--V 1.817061 3.081654
88 (A1G)--V 1.833476 2.656282
89 (EG)--V 1.891260 2.809077
90 (EG)--V 1.891260 2.809077
91 (A1G)--V 2.519406 8.653860
92 (EG)--V 2.647628 5.977691
93 (EG)--V 2.647628 5.977691
94 (EU)--V 2.687343 5.502662
95 (EU)--V 2.687343 5.502662
96 (A1G)--V 2.815005 4.307114
97 (A2U)--V 2.864685 4.419045
98 (EG)--V 3.112335 6.666220
99 (EG)--V 3.112335 6.666220
100 (EU)--V 3.285154 7.329212
101 (EU)--V 3.285154 7.329212
102 (A2U)--V 3.437589 9.505747
103 (A1U)--V 3.440872 3.716867
104 (A2G)--V 3.441785 3.715819
105 (EU)--V 3.478387 3.771868
106 (EU)--V 3.478387 3.771868
107 (EG)--V 3.514645 3.840296
108 (EG)--V 3.514645 3.840296
109 (EG)--V 3.623947 3.970216
110 (EG)--V 3.623947 3.970216
111 (EU)--V 3.669337 4.083771
112 (EU)--V 3.669337 4.083771
113 (A2U)--V 3.679793 4.008827
114 (A1G)--V 3.703841 4.124220
115 (EG)--V 3.859965 4.324200
116 (EG)--V 3.859965 4.324200
117 (A1G)--V 3.862261 5.204166
118 (A2U)--V 3.878062 4.920173
119 (A1G)--V 3.895867 5.585198
120 (EU)--V 3.909942 4.398571
121 (EU)--V 3.909942 4.398571
122 (A1U)--V 3.951653 4.419733
123 (EU)--V 3.962040 4.537492
124 (EU)--V 3.962040 4.537492
125 (A2U)--V 3.991151 5.377571
126 (A2G)--V 4.006823 4.535766
127 (EG)--V 4.023890 4.463381
128 (EG)--V 4.023890 4.463381
129 (A1U)--V 4.159305 4.528758
130 (EU)--V 4.194528 4.698438
131 (EU)--V 4.194528 4.698438
132 (EG)--V 4.202371 4.691979
133 (EG)--V 4.202371 4.691979
134 (A2G)--V 4.278881 4.595127
135 (A1G)--V 4.300757 4.841271
136 (EG)--V 4.324548 4.980045
137 (EG)--V 4.324548 4.980045
138 (A2U)--V 4.331750 5.257247
139 (A2U)--V 4.458087 5.841918
140 (EU)--V 4.474889 4.979219
141 (EU)--V 4.474889 4.979219
142 (EG)--V 4.525724 5.011527
143 (EG)--V 4.525724 5.011527
144 (A1G)--V 4.532179 5.784148
145 (EU)--V 4.553326 5.072299
146 (EU)--V 4.553326 5.072299
147 (EG)--V 4.962436 5.672460
148 (EG)--V 4.962436 5.672460
149 (EU)--V 4.966123 5.646533
150 (EU)--V 4.966123 5.646533
151 (A1G)--V 5.688369 8.059918
152 (A2U)--V 5.727666 8.640282
Total kinetic energy from orbitals= 5.813705353389D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Si(29) 0.00000 0.00000 0.00000 0.00000
2 Si(29) 0.00000 0.00000 0.00000 0.00000
3 H(1) 0.00000 0.00000 0.00000 0.00000
4 H(1) 0.00000 0.00000 0.00000 0.00000
5 H(1) 0.00000 0.00000 0.00000 0.00000
6 H(1) 0.00000 0.00000 0.00000 0.00000
7 H(1) 0.00000 0.00000 0.00000 0.00000
8 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
7 Atom 0.000000 0.000000 0.000000
8 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
3 Atom 0.000000 0.000000 0.000000
4 Atom 0.000000 0.000000 0.000000
5 Atom 0.000000 0.000000 0.000000
6 Atom 0.000000 0.000000 0.000000
7 Atom 0.000000 0.000000 0.000000
8 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 06:28:02 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H6Si2\LOOS\27-Mar-2019\0\
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Si\Si,1,2.35421744\H,1
,1.48548901,2,110.49912192\H,1,1.48548901,2,110.49912192,3,120.,0\H,1,
1.48548901,2,110.49912192,3,-120.,0\H,2,1.48548901,1,110.49912192,3,18
0.,0\H,2,1.48548901,1,110.49912192,6,120.,0\H,2,1.48548901,1,110.49912
192,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-581.3708507\MP
2=-581.6352282\MP3=-581.6781473\PUHF=-581.3708507\PMP2-0=-581.6352282\
MP4SDQ=-581.6846374\CCSD=-581.6854957\CCSD(T)=-581.6948209\RMSD=3.888e
-09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@
If fifty million people say a stupid thing,
it is still a stupid thing.
-- Anatole France
Job cpu time: 0 days 0 hours 10 minutes 59.3 seconds.
File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 3 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 06:28:02 2019.
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