loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
2d8a5b1ed5
srDFT_G2/G09/Large_core/Molecules/avdz/Si2H6.out
Pierre-Francois Loos 2d8a5b1ed5 aug
2019-04-05 09:54:06 +02:00

7361 lines
490 KiB
Plaintext
Raw Blame History

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/42958/Gau-113849.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 113850.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 1.5
(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 Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
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 Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 20 primitive shells out of 148 were deleted.
AO basis set (Overlap normalization):
Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432
0.7886000000D+05 0.2702091351D-03
0.1182000000D+05 0.2095396936D-02
0.2692000000D+04 0.1084122576D-01
0.7634000000D+03 0.4363783127D-01
0.2496000000D+03 0.1375247993D+00
0.9028000000D+02 0.3163244534D+00
0.3529000000D+02 0.4179629285D+00
0.1451000000D+02 0.2098882371D+00
0.4053000000D+01 0.1615411384D-01
Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432
0.2692000000D+04 -0.6381459875D-04
0.7634000000D+03 -0.2017358541D-03
0.2496000000D+03 -0.3736158831D-02
0.9028000000D+02 -0.1629459583D-01
0.3529000000D+02 -0.8316291647D-01
0.1451000000D+02 -0.4542923975D-01
0.4053000000D+01 0.5166796286D+00
0.1482000000D+01 0.5842349871D+00
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432
0.2692000000D+04 -0.2564766326D-05
0.7634000000D+03 0.9059832756D-05
0.9028000000D+02 0.5287894452D-03
0.3529000000D+02 0.1972166806D-02
0.1451000000D+02 0.4312525404D-02
0.4053000000D+01 -0.6824649980D-01
0.1482000000D+01 -0.3481863201D+00
0.2517000000D+00 0.1169658641D+01
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432
0.9243000000D-01 0.1000000000D+01
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.224413109432
0.3320000000D-01 0.1000000000D+01
Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.224413109432
0.3159000000D+03 0.3948866915D-02
0.7442000000D+02 0.3004244620D-01
0.2348000000D+02 0.1279721966D+00
0.8488000000D+01 0.3227405721D+00
0.3217000000D+01 0.4587505918D+00
0.1229000000D+01 0.2686619932D+00
Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.224413109432
0.7442000000D+02 0.4294247736D-03
0.2348000000D+02 -0.1915009785D-02
0.8488000000D+01 0.1313176898D-02
0.3217000000D+01 -0.3749655624D-01
0.1229000000D+01 0.7285614267D-01
0.2964000000D+00 0.9672092266D+00
Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.224413109432
0.8768000000D-01 0.1000000000D+01
Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.224413109432
0.2500000000D-01 0.1000000000D+01
Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.224413109432
0.2750000000D+00 0.1000000000D+01
Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.224413109432
0.8230000000D-01 0.1000000000D+01
Atom Si2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -2.224413109432
0.7886000000D+05 0.2702091351D-03
0.1182000000D+05 0.2095396936D-02
0.2692000000D+04 0.1084122576D-01
0.7634000000D+03 0.4363783127D-01
0.2496000000D+03 0.1375247993D+00
0.9028000000D+02 0.3163244534D+00
0.3529000000D+02 0.4179629285D+00
0.1451000000D+02 0.2098882371D+00
0.4053000000D+01 0.1615411384D-01
Atom Si2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -2.224413109432
0.2692000000D+04 -0.6381459875D-04
0.7634000000D+03 -0.2017358541D-03
0.2496000000D+03 -0.3736158831D-02
0.9028000000D+02 -0.1629459583D-01
0.3529000000D+02 -0.8316291647D-01
0.1451000000D+02 -0.4542923975D-01
0.4053000000D+01 0.5166796286D+00
0.1482000000D+01 0.5842349871D+00
Atom Si2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -2.224413109432
0.2692000000D+04 -0.2564766326D-05
0.7634000000D+03 0.9059832756D-05
0.9028000000D+02 0.5287894452D-03
0.3529000000D+02 0.1972166806D-02
0.1451000000D+02 0.4312525404D-02
0.4053000000D+01 -0.6824649980D-01
0.1482000000D+01 -0.3481863201D+00
0.2517000000D+00 0.1169658641D+01
Atom Si2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.224413109432
0.9243000000D-01 0.1000000000D+01
Atom Si2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.224413109432
0.3320000000D-01 0.1000000000D+01
Atom Si2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -2.224413109432
0.3159000000D+03 0.3948866915D-02
0.7442000000D+02 0.3004244620D-01
0.2348000000D+02 0.1279721966D+00
0.8488000000D+01 0.3227405721D+00
0.3217000000D+01 0.4587505918D+00
0.1229000000D+01 0.2686619932D+00
Atom Si2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -2.224413109432
0.7442000000D+02 0.4294247736D-03
0.2348000000D+02 -0.1915009785D-02
0.8488000000D+01 0.1313176898D-02
0.3217000000D+01 -0.3749655624D-01
0.1229000000D+01 0.7285614267D-01
0.2964000000D+00 0.9672092266D+00
Atom Si2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.224413109432
0.8768000000D-01 0.1000000000D+01
Atom Si2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.224413109432
0.2500000000D-01 0.1000000000D+01
Atom Si2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.224413109432
0.2750000000D+00 0.1000000000D+01
Atom Si2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.224413109432
0.8230000000D-01 0.1000000000D+01
Atom H3 Shell 23 S 3 bf 55 - 55 0.000000000000 2.629410702247 3.207463557531
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 24 S 1 bf 56 - 56 0.000000000000 2.629410702247 3.207463557531
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 25 S 1 bf 57 - 57 0.000000000000 2.629410702247 3.207463557531
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 26 P 1 bf 58 - 60 0.000000000000 2.629410702247 3.207463557531
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 27 P 1 bf 61 - 63 0.000000000000 2.629410702247 3.207463557531
0.1410000000D+00 0.1000000000D+01
Atom H4 Shell 28 S 3 bf 64 - 64 -2.277136465129 -1.314705351124 3.207463557531
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 29 S 1 bf 65 - 65 -2.277136465129 -1.314705351124 3.207463557531
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 30 S 1 bf 66 - 66 -2.277136465129 -1.314705351124 3.207463557531
0.2974000000D-01 0.1000000000D+01
Atom H4 Shell 31 P 1 bf 67 - 69 -2.277136465129 -1.314705351124 3.207463557531
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 32 P 1 bf 70 - 72 -2.277136465129 -1.314705351124 3.207463557531
0.1410000000D+00 0.1000000000D+01
Atom H5 Shell 33 S 3 bf 73 - 73 2.277136465129 -1.314705351124 3.207463557531
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 34 S 1 bf 74 - 74 2.277136465129 -1.314705351124 3.207463557531
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 35 S 1 bf 75 - 75 2.277136465129 -1.314705351124 3.207463557531
0.2974000000D-01 0.1000000000D+01
Atom H5 Shell 36 P 1 bf 76 - 78 2.277136465129 -1.314705351124 3.207463557531
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 37 P 1 bf 79 - 81 2.277136465129 -1.314705351124 3.207463557531
0.1410000000D+00 0.1000000000D+01
Atom H6 Shell 38 S 3 bf 82 - 82 0.000000000000 -2.629410702247 -3.207463557531
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H6 Shell 39 S 1 bf 83 - 83 0.000000000000 -2.629410702247 -3.207463557531
0.1220000000D+00 0.1000000000D+01
Atom H6 Shell 40 S 1 bf 84 - 84 0.000000000000 -2.629410702247 -3.207463557531
0.2974000000D-01 0.1000000000D+01
Atom H6 Shell 41 P 1 bf 85 - 87 0.000000000000 -2.629410702247 -3.207463557531
0.7270000000D+00 0.1000000000D+01
Atom H6 Shell 42 P 1 bf 88 - 90 0.000000000000 -2.629410702247 -3.207463557531
0.1410000000D+00 0.1000000000D+01
Atom H7 Shell 43 S 3 bf 91 - 91 -2.277136465129 1.314705351124 -3.207463557531
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H7 Shell 44 S 1 bf 92 - 92 -2.277136465129 1.314705351124 -3.207463557531
0.1220000000D+00 0.1000000000D+01
Atom H7 Shell 45 S 1 bf 93 - 93 -2.277136465129 1.314705351124 -3.207463557531
0.2974000000D-01 0.1000000000D+01
Atom H7 Shell 46 P 1 bf 94 - 96 -2.277136465129 1.314705351124 -3.207463557531
0.7270000000D+00 0.1000000000D+01
Atom H7 Shell 47 P 1 bf 97 - 99 -2.277136465129 1.314705351124 -3.207463557531
0.1410000000D+00 0.1000000000D+01
Atom H8 Shell 48 S 3 bf 100 - 100 2.277136465129 1.314705351124 -3.207463557531
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H8 Shell 49 S 1 bf 101 - 101 2.277136465129 1.314705351124 -3.207463557531
0.1220000000D+00 0.1000000000D+01
Atom H8 Shell 50 S 1 bf 102 - 102 2.277136465129 1.314705351124 -3.207463557531
0.2974000000D-01 0.1000000000D+01
Atom H8 Shell 51 P 1 bf 103 - 105 2.277136465129 1.314705351124 -3.207463557531
0.7270000000D+00 0.1000000000D+01
Atom H8 Shell 52 P 1 bf 106 - 108 2.277136465129 1.314705351124 -3.207463557531
0.1410000000D+00 0.1000000000D+01
There are 37 symmetry adapted cartesian basis functions of AG symmetry.
There are 19 symmetry adapted cartesian basis functions of BG symmetry.
There are 19 symmetry adapted cartesian basis functions of AU symmetry.
There are 37 symmetry adapted cartesian basis functions of BU symmetry.
There are 35 symmetry adapted basis functions of AG symmetry.
There are 19 symmetry adapted basis functions of BG symmetry.
There are 19 symmetry adapted basis functions of AU symmetry.
There are 35 symmetry adapted basis functions of BU symmetry.
108 basis functions, 228 primitive gaussians, 112 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 Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 1.1
(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= 108 RedAO= T EigKep= 2.22D-04 NBF= 35 19 19 35
NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 35 19 19 35
Leave Link 302 at Thu Apr 4 19:35:20 2019, MaxMem= 13421772800 cpu: 4.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:35:20 2019, MaxMem= 13421772800 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -580.854497809326
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G)
(A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G)
Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU)
(EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG)
(EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (A1G) (A2U)
(EU) (EU) (EG) (EG) (EG) (EG) (A1U) (EU) (EU)
(A2G) (A1G) (EG) (EG) (EU) (EU) (A2U) (A2U) (EG)
(EG) (EU) (EU) (A1G) (EU) (EU) (A2U) (A1G) (EG)
(EG) (A1G) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG)
(EG) (EU) (EU) (A2U) (A2U) (EG) (EG) (A1G) (EU)
(EU) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G)
(EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU)
(EU)
The electronic state of the initial guess is 1-A1G.
Leave Link 401 at Thu Apr 4 19:35:20 2019, MaxMem= 13421772800 cpu: 4.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=21774052.
IVT= 60626 IEndB= 60626 NGot= 13421772800 MDV= 13412949957
LenX= 13412949957 LenY= 13412936972
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on energy=1.00D-06.
No special actions if energy rises.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -581.298093564946
DIIS: error= 2.52D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -581.298093564946 IErMin= 1 ErrMin= 2.52D-02
ErrMax= 2.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-02 BMatP= 6.50D-02
IDIUse=3 WtCom= 7.48D-01 WtEn= 2.52D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.480 Goal= None Shift= 0.000
GapD= 0.480 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=6.72D-03 MaxDP=1.66D-01 OVMax= 4.40D-02
Cycle 2 Pass 1 IDiag 1:
E= -581.339338118887 Delta-E= -0.041244553941 Rises=F Damp=F
DIIS: error= 2.93D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -581.339338118887 IErMin= 2 ErrMin= 2.93D-03
ErrMax= 2.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-04 BMatP= 6.50D-02
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02
Coeff-Com: -0.551D-01 0.106D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.534D-01 0.105D+01
Gap= 0.443 Goal= None Shift= 0.000
RMSDP=1.16D-03 MaxDP=3.15D-02 DE=-4.12D-02 OVMax= 1.47D-02
Cycle 3 Pass 1 IDiag 1:
E= -581.340593446780 Delta-E= -0.001255327893 Rises=F Damp=F
DIIS: error= 8.19D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -581.340593446780 IErMin= 3 ErrMin= 8.19D-04
ErrMax= 8.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 6.23D-04
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.19D-03
Coeff-Com: 0.864D-02-0.292D+00 0.128D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.857D-02-0.290D+00 0.128D+01
Gap= 0.442 Goal= None Shift= 0.000
RMSDP=2.89D-04 MaxDP=7.06D-03 DE=-1.26D-03 OVMax= 5.80D-03
Cycle 4 Pass 1 IDiag 1:
E= -581.340716436502 Delta-E= -0.000122989721 Rises=F Damp=F
DIIS: error= 2.04D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -581.340716436502 IErMin= 4 ErrMin= 2.04D-04
ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 3.53D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03
Coeff-Com: -0.130D-03 0.366D-02-0.157D+00 0.115D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.130D-03 0.366D-02-0.157D+00 0.115D+01
Gap= 0.444 Goal= None Shift= 0.000
RMSDP=3.01D-05 MaxDP=4.35D-04 DE=-1.23D-04 OVMax= 1.61D-03
Cycle 5 Pass 1 IDiag 1:
E= -581.340721280600 Delta-E= -0.000004844098 Rises=F Damp=F
DIIS: error= 3.32D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -581.340721280600 IErMin= 5 ErrMin= 3.32D-05
ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-08 BMatP= 1.18D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.196D-03 0.130D-01-0.576D-01-0.309D-01 0.108D+01
Coeff: -0.196D-03 0.130D-01-0.576D-01-0.309D-01 0.108D+01
Gap= 0.443 Goal= None Shift= 0.000
RMSDP=9.85D-06 MaxDP=1.67D-04 DE=-4.84D-06 OVMax= 2.92D-04
Cycle 6 Pass 1 IDiag 1:
E= -581.340721482032 Delta-E= -0.000000201433 Rises=F Damp=F
DIIS: error= 8.19D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -581.340721482032 IErMin= 6 ErrMin= 8.19D-06
ErrMax= 8.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 5.27D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.480D-04-0.301D-02 0.182D-01-0.346D-01-0.233D+00 0.125D+01
Coeff: 0.480D-04-0.301D-02 0.182D-01-0.346D-01-0.233D+00 0.125D+01
Gap= 0.443 Goal= None Shift= 0.000
RMSDP=3.10D-06 MaxDP=5.63D-05 DE=-2.01D-07 OVMax= 7.03D-05
Cycle 7 Pass 1 IDiag 1:
E= -581.340721489004 Delta-E= -0.000000006971 Rises=F Damp=F
DIIS: error= 8.67D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -581.340721489004 IErMin= 7 ErrMin= 8.67D-07
ErrMax= 8.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 1.79D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.532D-05 0.386D-03-0.272D-02 0.790D-02 0.272D-01-0.241D+00
Coeff-Com: 0.121D+01
Coeff: -0.532D-05 0.386D-03-0.272D-02 0.790D-02 0.272D-01-0.241D+00
Coeff: 0.121D+01
Gap= 0.443 Goal= None Shift= 0.000
RMSDP=2.00D-07 MaxDP=3.03D-06 DE=-6.97D-09 OVMax= 7.72D-06
Cycle 8 Pass 1 IDiag 1:
E= -581.340721489092 Delta-E= -0.000000000088 Rises=F Damp=F
DIIS: error= 1.63D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -581.340721489092 IErMin= 8 ErrMin= 1.63D-07
ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-13 BMatP= 2.10D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.114D-05-0.741D-04 0.570D-03-0.199D-02-0.486D-02 0.565D-01
Coeff-Com: -0.394D+00 0.134D+01
Coeff: 0.114D-05-0.741D-04 0.570D-03-0.199D-02-0.486D-02 0.565D-01
Coeff: -0.394D+00 0.134D+01
Gap= 0.443 Goal= None Shift= 0.000
RMSDP=3.80D-08 MaxDP=5.56D-07 DE=-8.81D-11 OVMax= 1.48D-06
Cycle 9 Pass 1 IDiag 1:
E= -581.340721489097 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 1.40D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -581.340721489097 IErMin= 9 ErrMin= 1.40D-08
ErrMax= 1.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-15 BMatP= 6.31D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.960D-07 0.229D-05-0.265D-04 0.145D-03 0.110D-04-0.289D-02
Coeff-Com: 0.329D-01-0.221D+00 0.119D+01
Coeff: -0.960D-07 0.229D-05-0.265D-04 0.145D-03 0.110D-04-0.289D-02
Coeff: 0.329D-01-0.221D+00 0.119D+01
Gap= 0.443 Goal= None Shift= 0.000
RMSDP=3.82D-09 MaxDP=5.84D-08 DE=-4.89D-12 OVMax= 1.30D-07
SCF Done: E(ROHF) = -581.340721489 A.U. after 9 cycles
NFock= 9 Conv=0.38D-08 -V/T= 2.0001
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 5.812779407349D+02 PE=-1.566785639640D+03 EE= 3.137232463726D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 19:35:21 2019, MaxMem= 13421772800 cpu: 21.0
(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= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+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 2.26D-04
Largest core mixing into a valence orbital is 9.36D-05
Largest valence mixing into a core orbital is 2.26D-04
Largest core mixing into a valence orbital is 9.36D-05
Range of M.O.s used for correlation: 11 108
NBasis= 108 NAE= 17 NBE= 17 NFC= 10 NFV= 0
NROrb= 98 NOA= 7 NOB= 7 NVA= 91 NVB= 91
**** Warning!!: The largest alpha MO coefficient is 0.25702358D+02
**** Warning!!: The largest beta MO coefficient is 0.25702358D+02
Singles contribution to E2= -0.2127032577D-15
Leave Link 801 at Thu Apr 4 19:35:21 2019, MaxMem= 13421772800 cpu: 5.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 13421297101
LASXX= 783614 LTotXX= 783614 LenRXX= 1597616
LTotAB= 814002 MaxLAS= 1690990 LenRXY= 0
NonZer= 2381230 LenScr= 4128768 LnRSAI= 1690990
LnScr1= 2949120 LExtra= 0 Total= 10366494
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 7 LenV= 13421297101
LASXX= 783614 LTotXX= 783614 LenRXX= 1485573
LTotAB= 701959 MaxLAS= 1690990 LenRXY= 0
NonZer= 2269187 LenScr= 3932160 LnRSAI= 1690990
LnScr1= 2949120 LExtra= 0 Total= 10057843
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 7.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.8390271579D-02 E2= -0.1511924134D-01
alpha-beta T2 = 0.8758206699D-01 E2= -0.1937168872D+00
beta-beta T2 = 0.8390271579D-02 E2= -0.1511924134D-01
ANorm= 0.1050886583D+01
E2 = -0.2239553699D+00 EUMP2 = -0.58156467685897D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.58134072149D+03 E(PMP2)= -0.58156467686D+03
Leave Link 804 at Thu Apr 4 19:35:22 2019, MaxMem= 13421772800 cpu: 21.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
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.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=21715444.
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.48759993D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 7.4718671D-02 conv= 1.00D-05.
RLE energy= -0.2192159658
E3= -0.43918124D-01 EROMP3= -0.58160859498D+03
E4(SDQ)= -0.78270566D-02 ROMP4(SDQ)= -0.58161642204D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.21911350 E(Corr)= -581.55983499
NORM(A)= 0.10484593D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.8677220D-01 conv= 1.00D-05.
RLE energy= -0.2362568561
DE(Corr)= -0.26230387 E(CORR)= -581.60302536 Delta=-4.32D-02
NORM(A)= 0.10564319D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.2069012D-01 conv= 1.00D-05.
RLE energy= -0.2421822420
DE(Corr)= -0.26640842 E(CORR)= -581.60712991 Delta=-4.10D-03
NORM(A)= 0.10598865D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.5686330D-01 conv= 1.00D-05.
RLE energy= -0.2696312071
DE(Corr)= -0.26809513 E(CORR)= -581.60881662 Delta=-1.69D-03
NORM(A)= 0.10766862D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 7.5621538D-02 conv= 1.00D-05.
RLE energy= -0.2822214749
DE(Corr)= -0.27512836 E(CORR)= -581.61584985 Delta=-7.03D-03
NORM(A)= 0.10855204D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 5.4168543D-02 conv= 1.00D-05.
RLE energy= -0.2768901701
DE(Corr)= -0.27825973 E(CORR)= -581.61898122 Delta=-3.13D-03
NORM(A)= 0.10817774D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.3225308D-03 conv= 1.00D-05.
RLE energy= -0.2769551795
DE(Corr)= -0.27694111 E(CORR)= -581.61766260 Delta= 1.32D-03
NORM(A)= 0.10818416D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.2915089D-04 conv= 1.00D-05.
RLE energy= -0.2769636957
DE(Corr)= -0.27696015 E(CORR)= -581.61768164 Delta=-1.90D-05
NORM(A)= 0.10818509D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.0919321D-04 conv= 1.00D-05.
RLE energy= -0.2769618254
DE(Corr)= -0.27696232 E(CORR)= -581.61768381 Delta=-2.18D-06
NORM(A)= 0.10818497D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.5656206D-05 conv= 1.00D-05.
RLE energy= -0.2769618564
DE(Corr)= -0.27696186 E(CORR)= -581.61768335 Delta= 4.64D-07
NORM(A)= 0.10818497D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 9.4301326D-06 conv= 1.00D-05.
RLE energy= -0.2769618421
DE(Corr)= -0.27696186 E(CORR)= -581.61768334 Delta= 1.52D-09
NORM(A)= 0.10818497D+01
CI/CC converged in 11 iterations to DelEn= 1.52D-09 Conv= 1.00D-07 ErrA1= 9.43D-06 Conv= 1.00D-05
Largest amplitude= 2.45D-02
Time for triples= 9956.49 seconds.
T4(CCSD)= -0.71619201D-02
T5(CCSD)= 0.16619376D-03
CCSD(T)= -0.58162467907D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:43:03 2019, MaxMem= 13421772800 cpu: 10639.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (A1G) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG)
(A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G)
Virtual (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG)
(EU) (EU) (A2U) (A2U) (EU) (EU) (A1G) (EG) (EG)
(A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (A2U)
(EU) (EU) (EG) (EG) (EG) (EG) (A1U) (EU) (EU)
(A1G) (A2G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG)
(A2U) (EU) (EU) (EU) (EU) (A1G) (A1G) (A2U) (EG)
(EG) (A1G) (A1G) (EU) (EU) (EG) (EG) (A2U) (EG)
(EG) (EU) (EU) (A2U) (A2U) (EG) (EG) (A1G) (EU)
(EU) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G)
(EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU)
(EU)
The electronic state is 1-A1G.
Alpha occ. eigenvalues -- -68.78181 -68.78181 -6.13112 -6.13101 -4.23713
Alpha occ. eigenvalues -- -4.23695 -4.23695 -4.23688 -4.23688 -4.23648
Alpha occ. eigenvalues -- -0.75896 -0.68092 -0.49852 -0.49852 -0.47125
Alpha occ. eigenvalues -- -0.47125 -0.40418
Alpha virt. eigenvalues -- 0.03921 0.04148 0.06464 0.06464 0.07164
Alpha virt. eigenvalues -- 0.07164 0.07454 0.08900 0.08900 0.10226
Alpha virt. eigenvalues -- 0.10226 0.10294 0.14010 0.15906 0.15906
Alpha virt. eigenvalues -- 0.16539 0.19544 0.19544 0.21677 0.23825
Alpha virt. eigenvalues -- 0.23825 0.24672 0.28943 0.32065 0.32065
Alpha virt. eigenvalues -- 0.34536 0.35739 0.37008 0.37008 0.39953
Alpha virt. eigenvalues -- 0.39953 0.41009 0.41009 0.42204 0.43624
Alpha virt. eigenvalues -- 0.43624 0.46731 0.46739 0.53746 0.53746
Alpha virt. eigenvalues -- 0.54393 0.54681 0.54681 0.58474 0.58474
Alpha virt. eigenvalues -- 0.59132 0.60644 0.60644 0.69076 0.69076
Alpha virt. eigenvalues -- 0.69409 0.70201 0.71742 0.76404 0.76404
Alpha virt. eigenvalues -- 0.79064 0.80995 0.81304 0.81304 0.90935
Alpha virt. eigenvalues -- 0.90935 0.96470 1.00149 1.00149 1.00751
Alpha virt. eigenvalues -- 1.00751 1.19268 1.27885 1.38495 1.38495
Alpha virt. eigenvalues -- 1.39882 1.44394 1.44394 1.77247 1.80640
Alpha virt. eigenvalues -- 1.90975 1.90975 1.91054 1.91054 2.00863
Alpha virt. eigenvalues -- 2.02243 2.12598 2.12598 2.13102 2.13102
Alpha virt. eigenvalues -- 2.17723 2.22855 2.28978 2.28978 2.37714
Alpha virt. eigenvalues -- 2.37714
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A2U)--O (A1G)--O (A2U)--O (A1G)--O
Eigenvalues -- -68.78181 -68.78181 -6.13112 -6.13101 -4.23713
1 1 Si 1S 0.70770 0.70771 -0.18708 -0.18699 -0.00008
2 2S -0.00217 -0.00210 0.73073 0.73199 0.00013
3 3S 0.00058 0.00082 0.02665 0.03091 -0.00053
4 4S -0.00088 -0.00194 -0.01650 -0.03670 0.01551
5 5S 0.00066 -0.00024 0.01651 -0.00153 -0.00149
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 -0.00014 -0.00001 0.70283
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 -0.00002 0.00001 -0.00053 0.01499
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 -0.00008 0.00158 0.00061 0.03155 -0.00011
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 0.00004 0.00018 0.00114 0.00433 0.00028
18 10D 0 -0.00004 -0.00007 -0.00063 -0.00076 -0.00069
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 0.00005 -0.00039 0.00039 -0.00795 -0.00031
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 2 Si 1S 0.70770 -0.70771 -0.18708 0.18699 -0.00008
29 2S -0.00217 0.00210 0.73073 -0.73199 0.00013
30 3S 0.00058 -0.00082 0.02665 -0.03091 -0.00053
31 4S -0.00088 0.00194 -0.01650 0.03670 0.01551
32 5S 0.00066 0.00024 0.01651 0.00153 -0.00149
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.00014 -0.00001 -0.70283
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ -0.00001 -0.00002 -0.00001 -0.00053 -0.01499
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00008 0.00158 -0.00061 0.03155 0.00011
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ -0.00004 0.00018 -0.00114 0.00433 -0.00028
45 10D 0 -0.00004 0.00007 -0.00063 0.00076 -0.00069
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00005 0.00039 0.00039 0.00795 -0.00031
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
55 3 H 1S -0.00004 -0.00002 -0.00027 0.00021 0.00057
56 2S 0.00012 -0.00012 0.00004 -0.00432 -0.00582
57 3S -0.00016 -0.00011 -0.00400 -0.00342 0.00027
58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PY 0.00004 0.00004 0.00020 0.00016 -0.00021
60 4PZ 0.00002 0.00001 0.00014 0.00003 -0.00008
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY -0.00003 0.00004 0.00056 0.00190 0.00228
63 5PZ -0.00001 -0.00006 -0.00010 -0.00073 0.00117
64 4 H 1S -0.00004 -0.00002 -0.00027 0.00021 0.00057
65 2S 0.00012 -0.00012 0.00004 -0.00432 -0.00582
66 3S -0.00016 -0.00011 -0.00400 -0.00342 0.00027
67 4PX -0.00003 -0.00003 -0.00017 -0.00014 0.00018
68 4PY -0.00002 -0.00002 -0.00010 -0.00008 0.00011
69 4PZ 0.00002 0.00001 0.00014 0.00003 -0.00008
70 5PX 0.00002 -0.00003 -0.00048 -0.00165 -0.00198
71 5PY 0.00001 -0.00002 -0.00028 -0.00095 -0.00114
72 5PZ -0.00001 -0.00006 -0.00010 -0.00073 0.00117
73 5 H 1S -0.00004 -0.00002 -0.00027 0.00021 0.00057
74 2S 0.00012 -0.00012 0.00004 -0.00432 -0.00582
75 3S -0.00016 -0.00011 -0.00400 -0.00342 0.00027
76 4PX 0.00003 0.00003 0.00017 0.00014 -0.00018
77 4PY -0.00002 -0.00002 -0.00010 -0.00008 0.00011
78 4PZ 0.00002 0.00001 0.00014 0.00003 -0.00008
79 5PX -0.00002 0.00003 0.00048 0.00165 0.00198
80 5PY 0.00001 -0.00002 -0.00028 -0.00095 -0.00114
81 5PZ -0.00001 -0.00006 -0.00010 -0.00073 0.00117
82 6 H 1S -0.00004 0.00002 -0.00027 -0.00021 0.00057
83 2S 0.00012 0.00012 0.00004 0.00432 -0.00582
84 3S -0.00016 0.00011 -0.00400 0.00342 0.00027
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY -0.00004 0.00004 -0.00020 0.00016 0.00021
87 4PZ -0.00002 0.00001 -0.00014 0.00003 0.00008
88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 5PY 0.00003 0.00004 -0.00056 0.00190 -0.00228
90 5PZ 0.00001 -0.00006 0.00010 -0.00073 -0.00117
91 7 H 1S -0.00004 0.00002 -0.00027 -0.00021 0.00057
92 2S 0.00012 0.00012 0.00004 0.00432 -0.00582
93 3S -0.00016 0.00011 -0.00400 0.00342 0.00027
94 4PX -0.00003 0.00003 -0.00017 0.00014 0.00018
95 4PY 0.00002 -0.00002 0.00010 -0.00008 -0.00011
96 4PZ -0.00002 0.00001 -0.00014 0.00003 0.00008
97 5PX 0.00002 0.00003 -0.00048 0.00165 -0.00198
98 5PY -0.00001 -0.00002 0.00028 -0.00095 0.00114
99 5PZ 0.00001 -0.00006 0.00010 -0.00073 -0.00117
100 8 H 1S -0.00004 0.00002 -0.00027 -0.00021 0.00057
101 2S 0.00012 0.00012 0.00004 0.00432 -0.00582
102 3S -0.00016 0.00011 -0.00400 0.00342 0.00027
103 4PX 0.00003 -0.00003 0.00017 -0.00014 -0.00018
104 4PY 0.00002 -0.00002 0.00010 -0.00008 -0.00011
105 4PZ -0.00002 0.00001 -0.00014 0.00003 0.00008
106 5PX -0.00002 -0.00003 0.00048 -0.00165 0.00198
107 5PY -0.00001 -0.00002 0.00028 -0.00095 0.00114
108 5PZ 0.00001 -0.00006 0.00010 -0.00073 -0.00117
6 7 8 9 10
(EU)--O (EU)--O (EG)--O (EG)--O (A2U)--O
Eigenvalues -- -4.23695 -4.23695 -4.23688 -4.23688 -4.23648
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00001
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00023
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00051
4 4S 0.00000 0.00000 0.00000 0.00000 0.01161
5 5S 0.00000 0.00000 0.00000 0.00000 0.00898
6 6PX 0.00000 0.70299 0.00000 0.70301 0.00000
7 6PY 0.70299 0.00000 0.70301 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70318
9 7PX 0.00000 0.01475 0.00000 0.01482 0.00000
10 7PY 0.01475 0.00000 0.01482 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01468
12 8PX 0.00000 0.00258 0.00000 -0.00016 0.00000
13 8PY 0.00258 0.00000 -0.00016 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00642
15 9PX 0.00000 0.00109 0.00000 0.00062 0.00000
16 9PY 0.00109 0.00000 0.00062 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 -0.00083
19 10D+1 0.00000 0.00041 0.00000 0.00006 0.00000
20 10D-1 0.00041 0.00000 0.00006 0.00000 0.00000
21 10D+2 -0.00043 0.00000 -0.00033 0.00000 0.00000
22 10D-2 0.00000 -0.00043 0.00000 -0.00033 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00151
24 11D+1 0.00000 0.00094 0.00000 0.00254 0.00000
25 11D-1 0.00094 0.00000 0.00254 0.00000 0.00000
26 11D+2 0.00038 0.00000 -0.00035 0.00000 0.00000
27 11D-2 0.00000 0.00038 0.00000 -0.00035 0.00000
28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00001
29 2S 0.00000 0.00000 0.00000 0.00000 0.00023
30 3S 0.00000 0.00000 0.00000 0.00000 0.00051
31 4S 0.00000 0.00000 0.00000 0.00000 -0.01161
32 5S 0.00000 0.00000 0.00000 0.00000 -0.00898
33 6PX 0.00000 0.70299 0.00000 -0.70301 0.00000
34 6PY 0.70299 0.00000 -0.70301 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.70318
36 7PX 0.00000 0.01475 0.00000 -0.01482 0.00000
37 7PY 0.01475 0.00000 -0.01482 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.01468
39 8PX 0.00000 0.00258 0.00000 0.00016 0.00000
40 8PY 0.00258 0.00000 0.00016 0.00000 0.00000
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00642
42 9PX 0.00000 0.00109 0.00000 -0.00062 0.00000
43 9PY 0.00109 0.00000 -0.00062 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00083
46 10D+1 0.00000 -0.00041 0.00000 0.00006 0.00000
47 10D-1 -0.00041 0.00000 0.00006 0.00000 0.00000
48 10D+2 0.00043 0.00000 -0.00033 0.00000 0.00000
49 10D-2 0.00000 0.00043 0.00000 -0.00033 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00151
51 11D+1 0.00000 -0.00094 0.00000 0.00254 0.00000
52 11D-1 -0.00094 0.00000 0.00254 0.00000 0.00000
53 11D+2 -0.00038 0.00000 -0.00035 0.00000 0.00000
54 11D-2 0.00000 -0.00038 0.00000 -0.00035 0.00000
55 3 H 1S 0.00111 0.00000 0.00118 0.00000 0.00030
56 2S -0.00565 0.00000 -0.00528 0.00000 -0.00237
57 3S -0.00208 0.00000 -0.00146 0.00000 -0.00161
58 4PX 0.00000 0.00005 0.00000 0.00004 0.00000
59 4PY -0.00059 0.00000 -0.00062 0.00000 -0.00021
60 4PZ -0.00023 0.00000 -0.00016 0.00000 -0.00005
61 5PX 0.00000 -0.00084 0.00000 -0.00037 0.00000
62 5PY 0.00299 0.00000 0.00268 0.00000 0.00119
63 5PZ 0.00083 0.00000 0.00041 0.00000 0.00035
64 4 H 1S -0.00055 -0.00096 -0.00059 -0.00102 0.00030
65 2S 0.00282 0.00489 0.00264 0.00458 -0.00237
66 3S 0.00104 0.00180 0.00073 0.00127 -0.00161
67 4PX -0.00028 -0.00043 -0.00029 -0.00046 0.00018
68 4PY -0.00011 -0.00028 -0.00012 -0.00029 0.00010
69 4PZ 0.00011 0.00020 0.00008 0.00014 -0.00005
70 5PX 0.00166 0.00203 0.00132 0.00192 -0.00103
71 5PY 0.00012 0.00166 0.00039 0.00132 -0.00059
72 5PZ -0.00042 -0.00072 -0.00021 -0.00036 0.00035
73 5 H 1S -0.00055 0.00096 -0.00059 0.00102 0.00030
74 2S 0.00282 -0.00489 0.00264 -0.00458 -0.00237
75 3S 0.00104 -0.00180 0.00073 -0.00127 -0.00161
76 4PX 0.00028 -0.00043 0.00029 -0.00046 -0.00018
77 4PY -0.00011 0.00028 -0.00012 0.00029 0.00010
78 4PZ 0.00011 -0.00020 0.00008 -0.00014 -0.00005
79 5PX -0.00166 0.00203 -0.00132 0.00192 0.00103
80 5PY 0.00012 -0.00166 0.00039 -0.00132 -0.00059
81 5PZ -0.00042 0.00072 -0.00021 0.00036 0.00035
82 6 H 1S -0.00111 0.00000 0.00118 0.00000 -0.00030
83 2S 0.00565 0.00000 -0.00528 0.00000 0.00237
84 3S 0.00208 0.00000 -0.00146 0.00000 0.00161
85 4PX 0.00000 0.00005 0.00000 -0.00004 0.00000
86 4PY -0.00059 0.00000 0.00062 0.00000 -0.00021
87 4PZ -0.00023 0.00000 0.00016 0.00000 -0.00005
88 5PX 0.00000 -0.00084 0.00000 0.00037 0.00000
89 5PY 0.00299 0.00000 -0.00268 0.00000 0.00119
90 5PZ 0.00083 0.00000 -0.00041 0.00000 0.00035
91 7 H 1S 0.00055 -0.00096 -0.00059 0.00102 -0.00030
92 2S -0.00282 0.00489 0.00264 -0.00458 0.00237
93 3S -0.00104 0.00180 0.00073 -0.00127 0.00161
94 4PX 0.00028 -0.00043 -0.00029 0.00046 -0.00018
95 4PY -0.00011 0.00028 0.00012 -0.00029 0.00010
96 4PZ 0.00011 -0.00020 -0.00008 0.00014 -0.00005
97 5PX -0.00166 0.00203 0.00132 -0.00192 0.00103
98 5PY 0.00012 -0.00166 -0.00039 0.00132 -0.00059
99 5PZ -0.00042 0.00072 0.00021 -0.00036 0.00035
100 8 H 1S 0.00055 0.00096 -0.00059 -0.00102 -0.00030
101 2S -0.00282 -0.00489 0.00264 0.00458 0.00237
102 3S -0.00104 -0.00180 0.00073 0.00127 0.00161
103 4PX -0.00028 -0.00043 0.00029 0.00046 0.00018
104 4PY -0.00011 -0.00028 0.00012 0.00029 0.00010
105 4PZ 0.00011 0.00020 -0.00008 -0.00014 -0.00005
106 5PX 0.00166 0.00203 -0.00132 -0.00192 -0.00103
107 5PY 0.00012 0.00166 -0.00039 -0.00132 -0.00059
108 5PZ -0.00042 -0.00072 0.00021 0.00036 0.00035
11 12 13 14 15
(A1G)--O (A2U)--O (EU)--O (EU)--O (EG)--O
Eigenvalues -- -0.75896 -0.68092 -0.49852 -0.49852 -0.47125
1 1 Si 1S 0.04130 0.03701 0.00000 0.00000 0.00000
2 2S -0.16888 -0.14790 0.00000 0.00000 0.00000
3 3S 0.29870 0.27781 0.00000 0.00000 0.00000
4 4S 0.18594 0.11355 0.00000 0.00000 0.00000
5 5S -0.03718 -0.08289 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 -0.11508 0.00000 -0.11006
7 6PY 0.00000 0.00000 0.00000 -0.11508 0.00000
8 6PZ 0.01477 -0.04388 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.23993 0.00000 0.23106
10 7PY 0.00000 0.00000 0.00000 0.23993 0.00000
11 7PZ -0.03653 0.08426 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.16634 0.00000 0.25686
13 8PY 0.00000 0.00000 0.00000 0.16634 0.00000
14 8PZ -0.02480 0.08185 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00563 0.00000 0.00563
16 9PY 0.00000 0.00000 0.00000 0.00563 0.00000
17 9PZ 0.00084 -0.00091 0.00000 0.00000 0.00000
18 10D 0 0.01747 -0.02878 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.02495 0.00000 0.04872
20 10D-1 0.00000 0.00000 0.00000 0.02495 0.00000
21 10D+2 0.00000 0.00000 0.00000 -0.05213 0.00000
22 10D-2 0.00000 0.00000 -0.05213 0.00000 -0.05911
23 11D 0 0.00001 -0.00963 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00851 0.00000 -0.02849
25 11D-1 0.00000 0.00000 0.00000 0.00851 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.04206 0.00000
27 11D-2 0.00000 0.00000 -0.04206 0.00000 -0.03370
28 2 Si 1S 0.04130 -0.03701 0.00000 0.00000 0.00000
29 2S -0.16888 0.14790 0.00000 0.00000 0.00000
30 3S 0.29870 -0.27781 0.00000 0.00000 0.00000
31 4S 0.18594 -0.11355 0.00000 0.00000 0.00000
32 5S -0.03718 0.08289 0.00000 0.00000 0.00000
33 6PX 0.00000 0.00000 -0.11508 0.00000 0.11006
34 6PY 0.00000 0.00000 0.00000 -0.11508 0.00000
35 6PZ -0.01477 -0.04388 0.00000 0.00000 0.00000
36 7PX 0.00000 0.00000 0.23993 0.00000 -0.23106
37 7PY 0.00000 0.00000 0.00000 0.23993 0.00000
38 7PZ 0.03653 0.08426 0.00000 0.00000 0.00000
39 8PX 0.00000 0.00000 0.16634 0.00000 -0.25686
40 8PY 0.00000 0.00000 0.00000 0.16634 0.00000
41 8PZ 0.02480 0.08185 0.00000 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00563 0.00000 -0.00563
43 9PY 0.00000 0.00000 0.00000 0.00563 0.00000
44 9PZ -0.00084 -0.00091 0.00000 0.00000 0.00000
45 10D 0 0.01747 0.02878 0.00000 0.00000 0.00000
46 10D+1 0.00000 0.00000 -0.02495 0.00000 0.04872
47 10D-1 0.00000 0.00000 0.00000 -0.02495 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.05213 0.00000
49 10D-2 0.00000 0.00000 0.05213 0.00000 -0.05911
50 11D 0 0.00001 0.00963 0.00000 0.00000 0.00000
51 11D+1 0.00000 0.00000 -0.00851 0.00000 -0.02849
52 11D-1 0.00000 0.00000 0.00000 -0.00851 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.04206 0.00000
54 11D-2 0.00000 0.00000 0.04206 0.00000 -0.03370
55 3 H 1S 0.11876 0.14760 0.00000 0.24930 0.00000
56 2S 0.03868 0.05959 0.00000 0.07856 0.00000
57 3S 0.00919 0.01596 0.00000 -0.01298 0.00000
58 4PX 0.00000 0.00000 0.00332 0.00000 0.00316
59 4PY -0.01183 -0.01264 0.00000 -0.01155 0.00000
60 4PZ -0.00569 -0.00359 0.00000 -0.00558 0.00000
61 5PX 0.00000 0.00000 0.00636 0.00000 -0.00245
62 5PY -0.00077 -0.00215 0.00000 0.00216 0.00000
63 5PZ 0.00202 -0.00548 0.00000 0.00862 0.00000
64 4 H 1S 0.11876 0.14760 -0.21590 -0.12465 -0.22889
65 2S 0.03868 0.05959 -0.06803 -0.03928 -0.05877
66 3S 0.00919 0.01596 0.01124 0.00649 0.00205
67 4PX 0.01024 0.01095 -0.00783 -0.00644 -0.00795
68 4PY 0.00591 0.00632 -0.00644 -0.00040 -0.00642
69 4PZ -0.00569 -0.00359 0.00483 0.00279 0.00576
70 5PX 0.00067 0.00186 0.00321 -0.00182 0.00764
71 5PY 0.00039 0.00107 -0.00182 0.00531 0.00582
72 5PZ 0.00202 -0.00548 -0.00747 -0.00431 -0.01619
73 5 H 1S 0.11876 0.14760 0.21590 -0.12465 0.22889
74 2S 0.03868 0.05959 0.06803 -0.03928 0.05877
75 3S 0.00919 0.01596 -0.01124 0.00649 -0.00205
76 4PX -0.01024 -0.01095 -0.00783 0.00644 -0.00795
77 4PY 0.00591 0.00632 0.00644 -0.00040 0.00642
78 4PZ -0.00569 -0.00359 -0.00483 0.00279 -0.00576
79 5PX -0.00067 -0.00186 0.00321 0.00182 0.00764
80 5PY 0.00039 0.00107 0.00182 0.00531 -0.00582
81 5PZ 0.00202 -0.00548 0.00747 -0.00431 0.01619
82 6 H 1S 0.11876 -0.14760 0.00000 -0.24930 0.00000
83 2S 0.03868 -0.05959 0.00000 -0.07856 0.00000
84 3S 0.00919 -0.01596 0.00000 0.01298 0.00000
85 4PX 0.00000 0.00000 0.00332 0.00000 -0.00316
86 4PY 0.01183 -0.01264 0.00000 -0.01155 0.00000
87 4PZ 0.00569 -0.00359 0.00000 -0.00558 0.00000
88 5PX 0.00000 0.00000 0.00636 0.00000 0.00245
89 5PY 0.00077 -0.00215 0.00000 0.00216 0.00000
90 5PZ -0.00202 -0.00548 0.00000 0.00862 0.00000
91 7 H 1S 0.11876 -0.14760 -0.21590 0.12465 0.22889
92 2S 0.03868 -0.05959 -0.06803 0.03928 0.05877
93 3S 0.00919 -0.01596 0.01124 -0.00649 -0.00205
94 4PX 0.01024 -0.01095 -0.00783 0.00644 0.00795
95 4PY -0.00591 0.00632 0.00644 -0.00040 -0.00642
96 4PZ 0.00569 -0.00359 -0.00483 0.00279 0.00576
97 5PX 0.00067 -0.00186 0.00321 0.00182 -0.00764
98 5PY -0.00039 0.00107 0.00182 0.00531 0.00582
99 5PZ -0.00202 -0.00548 0.00747 -0.00431 -0.01619
100 8 H 1S 0.11876 -0.14760 0.21590 0.12465 -0.22889
101 2S 0.03868 -0.05959 0.06803 0.03928 -0.05877
102 3S 0.00919 -0.01596 -0.01124 -0.00649 0.00205
103 4PX -0.01024 0.01095 -0.00783 -0.00644 0.00795
104 4PY -0.00591 0.00632 -0.00644 -0.00040 0.00642
105 4PZ 0.00569 -0.00359 0.00483 0.00279 -0.00576
106 5PX -0.00067 0.00186 0.00321 -0.00182 -0.00764
107 5PY -0.00039 0.00107 -0.00182 0.00531 -0.00582
108 5PZ -0.00202 -0.00548 -0.00747 -0.00431 0.01619
16 17 18 19 20
(EG)--O (A1G)--O (A1G)--V (A2U)--V (EU)--V
Eigenvalues -- -0.47125 -0.40418 0.03921 0.04148 0.06464
1 1 Si 1S 0.00000 -0.00804 0.01016 0.00885 0.00000
2 2S 0.00000 0.03440 -0.01182 -0.03941 0.00000
3 3S 0.00000 -0.06177 0.14862 0.06667 0.00000
4 4S 0.00000 -0.07557 -0.31802 -0.32030 0.00000
5 5S 0.00000 0.02709 3.00687 5.51775 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.01693
7 6PY -0.11006 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.15415 -0.01963 0.00761 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.05032
10 7PY 0.23106 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.33649 0.04186 -0.00029 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.46359
13 8PY 0.25686 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.22156 0.07497 -1.15459 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 1.34202
16 9PY 0.00563 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 -0.00551 0.35885 -1.72740 0.00000
18 10D 0 0.00000 -0.07780 0.00472 -0.00004 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.04269
20 10D-1 0.04872 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.05911 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.04747
23 11D 0 0.00000 -0.02247 0.03394 0.33198 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.06290
25 11D-1 -0.02849 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.03370 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.08874
28 2 Si 1S 0.00000 -0.00804 0.01016 -0.00885 0.00000
29 2S 0.00000 0.03440 -0.01182 0.03941 0.00000
30 3S 0.00000 -0.06177 0.14862 -0.06667 0.00000
31 4S 0.00000 -0.07557 -0.31802 0.32030 0.00000
32 5S 0.00000 0.02709 3.00687 -5.51775 0.00000
33 6PX 0.00000 0.00000 0.00000 0.00000 0.01693
34 6PY 0.11006 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.15415 0.01963 0.00761 0.00000
36 7PX 0.00000 0.00000 0.00000 0.00000 -0.05032
37 7PY -0.23106 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00000 -0.33649 -0.04186 -0.00029 0.00000
39 8PX 0.00000 0.00000 0.00000 0.00000 -0.46359
40 8PY -0.25686 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00000 -0.22156 -0.07497 -1.15459 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00000 1.34202
43 9PY -0.00563 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00551 -0.35885 -1.72740 0.00000
45 10D 0 0.00000 -0.07780 0.00472 0.00004 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.04269
47 10D-1 0.04872 0.00000 0.00000 0.00000 0.00000
48 10D+2 -0.05911 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 -0.04747
50 11D 0 0.00000 -0.02247 0.03394 -0.33198 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.06290
52 11D-1 -0.02849 0.00000 0.00000 0.00000 0.00000
53 11D+2 -0.03370 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.08874
55 3 H 1S 0.26430 0.10627 0.01067 0.00202 0.00000
56 2S 0.06786 0.06818 0.00489 0.28525 0.00000
57 3S -0.00237 -0.00373 -1.17224 -0.46391 0.00000
58 4PX 0.00000 0.00000 0.00000 0.00000 0.00069
59 4PY -0.01165 -0.00562 -0.00520 -0.00126 0.00000
60 4PZ -0.00665 0.00370 -0.00158 -0.00260 0.00000
61 5PX 0.00000 0.00000 0.00000 0.00000 0.07279
62 5PY 0.01100 -0.00163 -0.00230 -0.11200 0.00000
63 5PZ 0.01870 -0.00226 0.02173 -0.01026 0.00000
64 4 H 1S -0.13215 0.10627 0.01067 0.00202 0.04732
65 2S -0.03393 0.06818 0.00489 0.28525 -0.12000
66 3S 0.00118 -0.00373 -1.17224 -0.46391 1.00500
67 4PX -0.00642 0.00487 0.00450 0.00109 0.00371
68 4PY -0.00054 0.00281 0.00260 0.00063 0.00174
69 4PZ 0.00332 0.00370 -0.00158 -0.00260 0.00102
70 5PX 0.00582 0.00141 0.00199 0.09700 -0.08503
71 5PY 0.00092 0.00082 0.00115 0.05600 -0.09112
72 5PZ -0.00935 -0.00226 0.02173 -0.01026 0.02077
73 5 H 1S -0.13215 0.10627 0.01067 0.00202 -0.04732
74 2S -0.03393 0.06818 0.00489 0.28525 0.12000
75 3S 0.00118 -0.00373 -1.17224 -0.46391 -1.00500
76 4PX 0.00642 -0.00487 -0.00450 -0.00109 0.00371
77 4PY -0.00054 0.00281 0.00260 0.00063 -0.00174
78 4PZ 0.00332 0.00370 -0.00158 -0.00260 -0.00102
79 5PX -0.00582 -0.00141 -0.00199 -0.09700 -0.08503
80 5PY 0.00092 0.00082 0.00115 0.05600 0.09112
81 5PZ -0.00935 -0.00226 0.02173 -0.01026 -0.02077
82 6 H 1S 0.26430 0.10627 0.01067 -0.00202 0.00000
83 2S 0.06786 0.06818 0.00489 -0.28525 0.00000
84 3S -0.00237 -0.00373 -1.17224 0.46391 0.00000
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00069
86 4PY 0.01165 0.00562 0.00520 -0.00126 0.00000
87 4PZ 0.00665 -0.00370 0.00158 -0.00260 0.00000
88 5PX 0.00000 0.00000 0.00000 0.00000 0.07279
89 5PY -0.01100 0.00163 0.00230 -0.11200 0.00000
90 5PZ -0.01870 0.00226 -0.02173 -0.01026 0.00000
91 7 H 1S -0.13215 0.10627 0.01067 -0.00202 0.04732
92 2S -0.03393 0.06818 0.00489 -0.28525 -0.12000
93 3S 0.00118 -0.00373 -1.17224 0.46391 1.00500
94 4PX -0.00642 0.00487 0.00450 -0.00109 0.00371
95 4PY 0.00054 -0.00281 -0.00260 0.00063 -0.00174
96 4PZ -0.00332 -0.00370 0.00158 -0.00260 -0.00102
97 5PX 0.00582 0.00141 0.00199 -0.09700 -0.08503
98 5PY -0.00092 -0.00082 -0.00115 0.05600 0.09112
99 5PZ 0.00935 0.00226 -0.02173 -0.01026 -0.02077
100 8 H 1S -0.13215 0.10627 0.01067 -0.00202 -0.04732
101 2S -0.03393 0.06818 0.00489 -0.28525 0.12000
102 3S 0.00118 -0.00373 -1.17224 0.46391 -1.00500
103 4PX 0.00642 -0.00487 -0.00450 0.00109 0.00371
104 4PY 0.00054 -0.00281 -0.00260 0.00063 0.00174
105 4PZ -0.00332 -0.00370 0.00158 -0.00260 0.00102
106 5PX -0.00582 -0.00141 -0.00199 0.09700 -0.08503
107 5PY -0.00092 -0.00082 -0.00115 0.05600 -0.09112
108 5PZ 0.00935 0.00226 -0.02173 -0.01026 0.02077
21 22 23 24 25
(EU)--V (EG)--V (EG)--V (A1G)--V (EG)--V
Eigenvalues -- 0.06464 0.07164 0.07164 0.07454 0.08900
1 1 Si 1S 0.00000 0.00000 0.00000 0.00386 0.00000
2 2S 0.00000 0.00000 0.00000 -0.01588 0.00000
3 3S 0.00000 0.00000 0.00000 0.03220 0.00000
4 4S 0.00000 0.00000 0.00000 -0.05729 0.00000
5 5S 0.00000 0.00000 0.00000 1.04098 0.00000
6 6PX 0.00000 -0.00689 0.00000 0.00000 -0.03170
7 6PY 0.01693 0.00000 -0.00689 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.01204 0.00000
9 7PX 0.00000 0.01469 0.00000 0.00000 0.10193
10 7PY -0.05032 0.00000 0.01469 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.03363 0.00000
12 8PX 0.00000 0.31472 0.00000 0.00000 1.03376
13 8PY -0.46359 0.00000 0.31472 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 -0.18377 0.00000
15 9PX 0.00000 4.03605 0.00000 0.00000 0.76907
16 9PY 1.34202 0.00000 4.03605 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 1.44568 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.06135 0.00000
19 10D+1 0.00000 0.00738 0.00000 0.00000 0.01940
20 10D-1 -0.04269 0.00000 0.00738 0.00000 0.00000
21 10D+2 0.04747 0.00000 0.03825 0.00000 0.00000
22 10D-2 0.00000 0.03825 0.00000 0.00000 -0.02288
23 11D 0 0.00000 0.00000 0.00000 -0.11079 0.00000
24 11D+1 0.00000 -0.22883 0.00000 0.00000 0.24018
25 11D-1 -0.06290 0.00000 -0.22883 0.00000 0.00000
26 11D+2 -0.08874 0.00000 -0.16534 0.00000 0.00000
27 11D-2 0.00000 -0.16534 0.00000 0.00000 -0.17092
28 2 Si 1S 0.00000 0.00000 0.00000 0.00386 0.00000
29 2S 0.00000 0.00000 0.00000 -0.01588 0.00000
30 3S 0.00000 0.00000 0.00000 0.03220 0.00000
31 4S 0.00000 0.00000 0.00000 -0.05729 0.00000
32 5S 0.00000 0.00000 0.00000 1.04098 0.00000
33 6PX 0.00000 0.00689 0.00000 0.00000 0.03170
34 6PY 0.01693 0.00000 0.00689 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.00000 -0.01204 0.00000
36 7PX 0.00000 -0.01469 0.00000 0.00000 -0.10193
37 7PY -0.05032 0.00000 -0.01469 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.00000 0.03363 0.00000
39 8PX 0.00000 -0.31472 0.00000 0.00000 -1.03376
40 8PY -0.46359 0.00000 -0.31472 0.00000 0.00000
41 8PZ 0.00000 0.00000 0.00000 0.18377 0.00000
42 9PX 0.00000 -4.03605 0.00000 0.00000 -0.76907
43 9PY 1.34202 0.00000 -4.03605 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00000 -1.44568 0.00000
45 10D 0 0.00000 0.00000 0.00000 0.06135 0.00000
46 10D+1 0.00000 0.00738 0.00000 0.00000 0.01940
47 10D-1 0.04269 0.00000 0.00738 0.00000 0.00000
48 10D+2 -0.04747 0.00000 0.03825 0.00000 0.00000
49 10D-2 0.00000 0.03825 0.00000 0.00000 -0.02288
50 11D 0 0.00000 0.00000 0.00000 -0.11079 0.00000
51 11D+1 0.00000 -0.22883 0.00000 0.00000 0.24018
52 11D-1 0.06290 0.00000 -0.22883 0.00000 0.00000
53 11D+2 0.08874 0.00000 -0.16534 0.00000 0.00000
54 11D-2 0.00000 -0.16534 0.00000 0.00000 -0.17092
55 3 H 1S -0.05464 0.00000 -0.01872 -0.02337 0.00000
56 2S 0.13856 0.00000 -0.19854 0.00602 0.00000
57 3S -1.16047 0.00000 -3.45532 -0.23049 0.00000
58 4PX 0.00000 0.00293 0.00000 0.00000 0.00283
59 4PY 0.00472 0.00000 -0.00040 -0.00089 0.00000
60 4PZ -0.00118 0.00000 -0.00236 0.00414 0.00000
61 5PX 0.00000 0.05018 0.00000 0.00000 -0.05895
62 5PY -0.13764 0.00000 0.00038 -0.04820 0.00000
63 5PZ -0.02398 0.00000 0.10636 -0.01364 0.00000
64 4 H 1S 0.02732 0.01621 0.00936 -0.02337 -0.02881
65 2S -0.06928 0.17194 0.09927 0.00602 0.60204
66 3S 0.58024 2.99240 1.72766 -0.23049 2.44103
67 4PX 0.00174 0.00044 -0.00144 0.00077 -0.00589
68 4PY 0.00169 -0.00144 0.00210 0.00044 -0.00503
69 4PZ 0.00059 0.00204 0.00118 0.00414 0.00224
70 5PX -0.09112 0.01283 -0.02156 0.04175 0.16685
71 5PY 0.02018 -0.02156 0.03773 0.02410 0.13036
72 5PZ 0.01199 -0.09211 -0.05318 -0.01364 -0.07210
73 5 H 1S 0.02732 -0.01621 0.00936 -0.02337 0.02881
74 2S -0.06928 -0.17194 0.09927 0.00602 -0.60204
75 3S 0.58024 -2.99240 1.72766 -0.23049 -2.44103
76 4PX -0.00174 0.00044 0.00144 -0.00077 -0.00589
77 4PY 0.00169 0.00144 0.00210 0.00044 0.00503
78 4PZ 0.00059 -0.00204 0.00118 0.00414 -0.00224
79 5PX 0.09112 0.01283 0.02156 -0.04175 0.16685
80 5PY 0.02018 0.02156 0.03773 0.02410 -0.13036
81 5PZ 0.01199 0.09211 -0.05318 -0.01364 0.07210
82 6 H 1S 0.05464 0.00000 -0.01872 -0.02337 0.00000
83 2S -0.13856 0.00000 -0.19854 0.00602 0.00000
84 3S 1.16047 0.00000 -3.45532 -0.23049 0.00000
85 4PX 0.00000 -0.00293 0.00000 0.00000 -0.00283
86 4PY 0.00472 0.00000 0.00040 0.00089 0.00000
87 4PZ -0.00118 0.00000 0.00236 -0.00414 0.00000
88 5PX 0.00000 -0.05018 0.00000 0.00000 0.05895
89 5PY -0.13764 0.00000 -0.00038 0.04820 0.00000
90 5PZ -0.02398 0.00000 -0.10636 0.01364 0.00000
91 7 H 1S -0.02732 -0.01621 0.00936 -0.02337 0.02881
92 2S 0.06928 -0.17194 0.09927 0.00602 -0.60204
93 3S -0.58024 -2.99240 1.72766 -0.23049 -2.44103
94 4PX -0.00174 -0.00044 -0.00144 0.00077 0.00589
95 4PY 0.00169 -0.00144 -0.00210 -0.00044 -0.00503
96 4PZ 0.00059 0.00204 -0.00118 -0.00414 0.00224
97 5PX 0.09112 -0.01283 -0.02156 0.04175 -0.16685
98 5PY 0.02018 -0.02156 -0.03773 -0.02410 0.13036
99 5PZ 0.01199 -0.09211 0.05318 0.01364 -0.07210
100 8 H 1S -0.02732 0.01621 0.00936 -0.02337 -0.02881
101 2S 0.06928 0.17194 0.09927 0.00602 0.60204
102 3S -0.58024 2.99240 1.72766 -0.23049 2.44103
103 4PX 0.00174 -0.00044 0.00144 -0.00077 0.00589
104 4PY 0.00169 0.00144 -0.00210 -0.00044 0.00503
105 4PZ 0.00059 -0.00204 -0.00118 -0.00414 -0.00224
106 5PX -0.09112 -0.01283 0.02156 -0.04175 -0.16685
107 5PY 0.02018 0.02156 -0.03773 -0.02410 -0.13036
108 5PZ 0.01199 0.09211 0.05318 0.01364 0.07210
26 27 28 29 30
(EG)--V (EU)--V (EU)--V (A2U)--V (A2U)--V
Eigenvalues -- 0.08900 0.10226 0.10226 0.10294 0.14010
1 1 Si 1S 0.00000 0.00000 0.00000 0.00555 -0.02114
2 2S 0.00000 0.00000 0.00000 -0.00551 0.07945
3 3S 0.00000 0.00000 0.00000 0.08377 -0.19653
4 4S 0.00000 0.00000 0.00000 -0.23749 -1.71532
5 5S 0.00000 0.00000 0.00000 5.67412 10.75670
6 6PX 0.00000 0.00000 -0.04374 0.00000 0.00000
7 6PY 0.03170 0.04374 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.02015 -0.05416
9 7PX 0.00000 0.00000 0.11684 0.00000 0.00000
10 7PY -0.10193 -0.11684 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.05409 0.16011
12 8PX 0.00000 0.00000 0.94499 0.00000 0.00000
13 8PY -1.03376 -0.94499 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.01453 -2.63235
15 9PX 0.00000 0.00000 3.04661 0.00000 0.00000
16 9PY -0.76907 -3.04661 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 4.25214 -1.97195
18 10D 0 0.00000 0.00000 0.00000 0.03676 0.10841
19 10D+1 0.00000 0.00000 -0.03142 0.00000 0.00000
20 10D-1 -0.01940 0.03142 0.00000 0.00000 0.00000
21 10D+2 0.02288 -0.00871 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00871 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.07554 0.91751
24 11D+1 0.00000 0.00000 0.13196 0.00000 0.00000
25 11D-1 -0.24018 -0.13196 0.00000 0.00000 0.00000
26 11D+2 0.17092 0.29348 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00000 -0.29348 0.00000 0.00000
28 2 Si 1S 0.00000 0.00000 0.00000 -0.00555 0.02114
29 2S 0.00000 0.00000 0.00000 0.00551 -0.07945
30 3S 0.00000 0.00000 0.00000 -0.08377 0.19653
31 4S 0.00000 0.00000 0.00000 0.23749 1.71532
32 5S 0.00000 0.00000 0.00000 -5.67412 -10.75670
33 6PX 0.00000 0.00000 -0.04374 0.00000 0.00000
34 6PY -0.03170 0.04374 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.00000 -0.02015 -0.05416
36 7PX 0.00000 0.00000 0.11684 0.00000 0.00000
37 7PY 0.10193 -0.11684 0.00000 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.00000 0.05409 0.16011
39 8PX 0.00000 0.00000 0.94499 0.00000 0.00000
40 8PY 1.03376 -0.94499 0.00000 0.00000 0.00000
41 8PZ 0.00000 0.00000 0.00000 0.01453 -2.63235
42 9PX 0.00000 0.00000 3.04661 0.00000 0.00000
43 9PY 0.76907 -3.04661 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00000 4.25214 -1.97195
45 10D 0 0.00000 0.00000 0.00000 -0.03676 -0.10841
46 10D+1 0.00000 0.00000 0.03142 0.00000 0.00000
47 10D-1 -0.01940 -0.03142 0.00000 0.00000 0.00000
48 10D+2 0.02288 0.00871 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 -0.00871 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.07554 -0.91751
51 11D+1 0.00000 0.00000 -0.13196 0.00000 0.00000
52 11D-1 -0.24018 0.13196 0.00000 0.00000 0.00000
53 11D+2 0.17092 -0.29348 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.29348 0.00000 0.00000
55 3 H 1S -0.03327 0.04212 0.00000 -0.01599 0.00059
56 2S 0.69518 0.75023 0.00000 -0.01348 0.77028
57 3S 2.81866 5.87698 0.00000 -4.31074 -0.85417
58 4PX 0.00000 0.00000 0.00412 0.00000 0.00000
59 4PY 0.00879 0.00421 0.00000 -0.00573 0.00465
60 4PZ 0.00259 0.00561 0.00000 0.00107 0.00843
61 5PX 0.00000 0.00000 0.00993 0.00000 0.00000
62 5PY -0.24211 -0.18244 0.00000 0.00077 -0.29722
63 5PZ -0.08326 -0.06921 0.00000 0.01583 0.01602
64 4 H 1S 0.01664 -0.02106 0.03647 -0.01599 0.00059
65 2S -0.34759 -0.37512 0.64972 -0.01348 0.77028
66 3S -1.40933 -2.93849 5.08961 -4.31074 -0.85417
67 4PX 0.00503 0.00361 -0.00213 0.00496 -0.00403
68 4PY 0.00008 -0.00204 -0.00361 0.00287 -0.00233
69 4PZ -0.00129 -0.00280 0.00486 0.00107 0.00843
70 5PX -0.13036 -0.07470 0.13931 -0.00067 0.25740
71 5PY -0.01632 -0.05306 0.07470 -0.00039 0.14861
72 5PZ 0.04163 0.03461 -0.05994 0.01583 0.01602
73 5 H 1S 0.01664 -0.02106 -0.03647 -0.01599 0.00059
74 2S -0.34759 -0.37512 -0.64972 -0.01348 0.77028
75 3S -1.40933 -2.93849 -5.08961 -4.31074 -0.85417
76 4PX -0.00503 -0.00361 -0.00213 -0.00496 0.00403
77 4PY 0.00008 -0.00204 0.00361 0.00287 -0.00233
78 4PZ -0.00129 -0.00280 -0.00486 0.00107 0.00843
79 5PX 0.13036 0.07470 0.13931 0.00067 -0.25740
80 5PY -0.01632 -0.05306 -0.07470 -0.00039 0.14861
81 5PZ 0.04163 0.03461 0.05994 0.01583 0.01602
82 6 H 1S -0.03327 -0.04212 0.00000 0.01599 -0.00059
83 2S 0.69518 -0.75023 0.00000 0.01348 -0.77028
84 3S 2.81866 -5.87698 0.00000 4.31074 0.85417
85 4PX 0.00000 0.00000 0.00412 0.00000 0.00000
86 4PY -0.00879 0.00421 0.00000 -0.00573 0.00465
87 4PZ -0.00259 0.00561 0.00000 0.00107 0.00843
88 5PX 0.00000 0.00000 0.00993 0.00000 0.00000
89 5PY 0.24211 -0.18244 0.00000 0.00077 -0.29722
90 5PZ 0.08326 -0.06921 0.00000 0.01583 0.01602
91 7 H 1S 0.01664 0.02106 0.03647 0.01599 -0.00059
92 2S -0.34759 0.37512 0.64972 0.01348 -0.77028
93 3S -1.40933 2.93849 5.08961 4.31074 0.85417
94 4PX 0.00503 -0.00361 -0.00213 -0.00496 0.00403
95 4PY -0.00008 -0.00204 0.00361 0.00287 -0.00233
96 4PZ 0.00129 -0.00280 -0.00486 0.00107 0.00843
97 5PX -0.13036 0.07470 0.13931 0.00067 -0.25740
98 5PY 0.01632 -0.05306 -0.07470 -0.00039 0.14861
99 5PZ -0.04163 0.03461 0.05994 0.01583 0.01602
100 8 H 1S 0.01664 0.02106 -0.03647 0.01599 -0.00059
101 2S -0.34759 0.37512 -0.64972 0.01348 -0.77028
102 3S -1.40933 2.93849 -5.08961 4.31074 0.85417
103 4PX -0.00503 0.00361 -0.00213 0.00496 -0.00403
104 4PY -0.00008 -0.00204 -0.00361 0.00287 -0.00233
105 4PZ 0.00129 -0.00280 0.00486 0.00107 0.00843
106 5PX 0.13036 -0.07470 0.13931 -0.00067 0.25740
107 5PY 0.01632 -0.05306 0.07470 -0.00039 0.14861
108 5PZ -0.04163 0.03461 -0.05994 0.01583 0.01602
31 32 33 34 35
(EU)--V (EU)--V (A1G)--V (EG)--V (EG)--V
Eigenvalues -- 0.15906 0.15906 0.16539 0.19544 0.19544
1 1 Si 1S 0.00000 0.00000 -0.01468 0.00000 0.00000
2 2S 0.00000 0.00000 0.14312 0.00000 0.00000
3 3S 0.00000 0.00000 0.05066 0.00000 0.00000
4 4S 0.00000 0.00000 -2.44202 0.00000 0.00000
5 5S 0.00000 0.00000 6.43082 0.00000 0.00000
6 6PX 0.04848 0.00000 0.00000 0.04790 0.00000
7 6PY 0.00000 -0.04848 0.00000 0.00000 -0.04790
8 6PZ 0.00000 0.00000 0.02533 0.00000 0.00000
9 7PX -0.07787 0.00000 0.00000 -0.09452 0.00000
10 7PY 0.00000 0.07787 0.00000 0.00000 0.09452
11 7PZ 0.00000 0.00000 -0.06414 0.00000 0.00000
12 8PX 0.56727 0.00000 0.00000 1.27206 0.00000
13 8PY 0.00000 -0.56727 0.00000 0.00000 -1.27206
14 8PZ 0.00000 0.00000 -0.33429 0.00000 0.00000
15 9PX 2.71739 0.00000 0.00000 2.93796 0.00000
16 9PY 0.00000 -2.71739 0.00000 0.00000 -2.93796
17 9PZ 0.00000 0.00000 0.96596 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.02870 0.00000 0.00000
19 10D+1 0.12701 0.00000 0.00000 0.01084 0.00000
20 10D-1 0.00000 -0.12701 0.00000 0.00000 -0.01084
21 10D+2 0.00000 0.06906 0.00000 0.00000 0.11771
22 10D-2 -0.06906 0.00000 0.00000 -0.11771 0.00000
23 11D 0 0.00000 0.00000 -0.07220 0.00000 0.00000
24 11D+1 0.48320 0.00000 0.00000 -0.61124 0.00000
25 11D-1 0.00000 -0.48320 0.00000 0.00000 0.61124
26 11D+2 0.00000 0.64521 0.00000 0.00000 0.97113
27 11D-2 -0.64521 0.00000 0.00000 -0.97113 0.00000
28 2 Si 1S 0.00000 0.00000 -0.01468 0.00000 0.00000
29 2S 0.00000 0.00000 0.14312 0.00000 0.00000
30 3S 0.00000 0.00000 0.05066 0.00000 0.00000
31 4S 0.00000 0.00000 -2.44202 0.00000 0.00000
32 5S 0.00000 0.00000 6.43082 0.00000 0.00000
33 6PX 0.04848 0.00000 0.00000 -0.04790 0.00000
34 6PY 0.00000 -0.04848 0.00000 0.00000 0.04790
35 6PZ 0.00000 0.00000 -0.02533 0.00000 0.00000
36 7PX -0.07787 0.00000 0.00000 0.09452 0.00000
37 7PY 0.00000 0.07787 0.00000 0.00000 -0.09452
38 7PZ 0.00000 0.00000 0.06414 0.00000 0.00000
39 8PX 0.56727 0.00000 0.00000 -1.27206 0.00000
40 8PY 0.00000 -0.56727 0.00000 0.00000 1.27206
41 8PZ 0.00000 0.00000 0.33429 0.00000 0.00000
42 9PX 2.71739 0.00000 0.00000 -2.93796 0.00000
43 9PY 0.00000 -2.71739 0.00000 0.00000 2.93796
44 9PZ 0.00000 0.00000 -0.96596 0.00000 0.00000
45 10D 0 0.00000 0.00000 -0.02870 0.00000 0.00000
46 10D+1 -0.12701 0.00000 0.00000 0.01084 0.00000
47 10D-1 0.00000 0.12701 0.00000 0.00000 -0.01084
48 10D+2 0.00000 -0.06906 0.00000 0.00000 0.11771
49 10D-2 0.06906 0.00000 0.00000 -0.11771 0.00000
50 11D 0 0.00000 0.00000 -0.07220 0.00000 0.00000
51 11D+1 -0.48320 0.00000 0.00000 -0.61124 0.00000
52 11D-1 0.00000 0.48320 0.00000 0.00000 0.61124
53 11D+2 0.00000 -0.64521 0.00000 0.00000 0.97113
54 11D-2 0.64521 0.00000 0.00000 -0.97113 0.00000
55 3 H 1S 0.00000 -0.14712 0.02167 0.00000 -0.07699
56 2S 0.00000 0.63883 0.19260 0.00000 0.95049
57 3S 0.00000 4.87061 -1.77684 0.00000 3.09037
58 4PX -0.00575 0.00000 0.00000 -0.01588 0.00000
59 4PY 0.00000 0.00429 0.00772 0.00000 -0.00521
60 4PZ 0.00000 -0.00125 -0.00292 0.00000 0.00926
61 5PX 0.01237 0.00000 0.00000 0.05698 0.00000
62 5PY 0.00000 -0.17645 -0.07372 0.00000 -0.17073
63 5PZ 0.00000 -0.12762 -0.00682 0.00000 -0.34692
64 4 H 1S -0.12741 0.07356 0.02167 -0.06667 0.03849
65 2S 0.55324 -0.31941 0.19260 0.82315 -0.47524
66 3S 4.21807 -2.43531 -1.77684 2.67634 -1.54519
67 4PX -0.00465 -0.00063 -0.00668 -0.00007 -0.00913
68 4PY 0.00063 0.00538 -0.00386 0.00913 0.01061
69 4PZ -0.00108 0.00063 -0.00292 0.00802 -0.00463
70 5PX 0.13543 -0.07105 0.06385 0.14229 -0.04926
71 5PY 0.07105 -0.05339 0.03686 0.04926 -0.08542
72 5PZ -0.11052 0.06381 -0.00682 -0.30044 0.17346
73 5 H 1S 0.12741 0.07356 0.02167 0.06667 0.03849
74 2S -0.55324 -0.31941 0.19260 -0.82315 -0.47524
75 3S -4.21807 -2.43531 -1.77684 -2.67634 -1.54519
76 4PX -0.00465 0.00063 0.00668 -0.00007 0.00913
77 4PY -0.00063 0.00538 -0.00386 -0.00913 0.01061
78 4PZ 0.00108 0.00063 -0.00292 -0.00802 -0.00463
79 5PX 0.13543 0.07105 -0.06385 0.14229 0.04926
80 5PY -0.07105 -0.05339 0.03686 -0.04926 -0.08542
81 5PZ 0.11052 0.06381 -0.00682 0.30044 0.17346
82 6 H 1S 0.00000 0.14712 0.02167 0.00000 -0.07699
83 2S 0.00000 -0.63883 0.19260 0.00000 0.95049
84 3S 0.00000 -4.87061 -1.77684 0.00000 3.09037
85 4PX -0.00575 0.00000 0.00000 0.01588 0.00000
86 4PY 0.00000 0.00429 -0.00772 0.00000 0.00521
87 4PZ 0.00000 -0.00125 0.00292 0.00000 -0.00926
88 5PX 0.01237 0.00000 0.00000 -0.05698 0.00000
89 5PY 0.00000 -0.17645 0.07372 0.00000 0.17073
90 5PZ 0.00000 -0.12762 0.00682 0.00000 0.34692
91 7 H 1S -0.12741 -0.07356 0.02167 0.06667 0.03849
92 2S 0.55324 0.31941 0.19260 -0.82315 -0.47524
93 3S 4.21807 2.43531 -1.77684 -2.67634 -1.54519
94 4PX -0.00465 0.00063 -0.00668 0.00007 -0.00913
95 4PY -0.00063 0.00538 0.00386 0.00913 -0.01061
96 4PZ 0.00108 0.00063 0.00292 0.00802 0.00463
97 5PX 0.13543 0.07105 0.06385 -0.14229 -0.04926
98 5PY -0.07105 -0.05339 -0.03686 0.04926 0.08542
99 5PZ 0.11052 0.06381 0.00682 -0.30044 -0.17346
100 8 H 1S 0.12741 -0.07356 0.02167 -0.06667 0.03849
101 2S -0.55324 0.31941 0.19260 0.82315 -0.47524
102 3S -4.21807 2.43531 -1.77684 2.67634 -1.54519
103 4PX -0.00465 -0.00063 0.00668 0.00007 0.00913
104 4PY 0.00063 0.00538 0.00386 -0.00913 -0.01061
105 4PZ -0.00108 0.00063 0.00292 -0.00802 0.00463
106 5PX 0.13543 -0.07105 -0.06385 -0.14229 0.04926
107 5PY 0.07105 -0.05339 -0.03686 -0.04926 0.08542
108 5PZ -0.11052 0.06381 0.00682 0.30044 -0.17346
36 37 38 39 40
(A2U)--V (EU)--V (EU)--V (A1G)--V (A2U)--V
Eigenvalues -- 0.21677 0.23825 0.23825 0.24672 0.28943
1 1 Si 1S -0.00308 0.00000 0.00000 0.00722 0.02935
2 2S 0.06120 0.00000 0.00000 0.02369 -0.17370
3 3S 0.07380 0.00000 0.00000 0.17515 0.15067
4 4S -2.08159 0.00000 0.00000 -2.54585 0.07559
5 5S 10.18809 0.00000 0.00000 3.31377 6.39951
6 6PX 0.00000 -0.01755 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 -0.01755 0.00000 0.00000
8 6PZ 0.08890 0.00000 0.00000 0.00192 0.03044
9 7PX 0.00000 0.04279 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.04279 0.00000 0.00000
11 7PZ -0.18474 0.00000 0.00000 -0.02918 -0.06566
12 8PX 0.00000 1.04343 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 1.04343 0.00000 0.00000
14 8PZ -1.47548 0.00000 0.00000 0.10656 -2.08840
15 9PX 0.00000 -0.75091 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -0.75091 0.00000 0.00000
17 9PZ 1.35365 0.00000 0.00000 -0.65037 -1.84550
18 10D 0 -0.04255 0.00000 0.00000 0.07454 0.02487
19 10D+1 0.00000 0.04855 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.04855 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.04073 0.00000 0.00000
22 10D-2 0.00000 0.04073 0.00000 0.00000 0.00000
23 11D 0 -0.28271 0.00000 0.00000 0.96034 0.32126
24 11D+1 0.00000 0.72530 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.72530 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.78840 0.00000 0.00000
27 11D-2 0.00000 0.78840 0.00000 0.00000 0.00000
28 2 Si 1S 0.00308 0.00000 0.00000 0.00722 -0.02935
29 2S -0.06120 0.00000 0.00000 0.02369 0.17370
30 3S -0.07380 0.00000 0.00000 0.17515 -0.15067
31 4S 2.08159 0.00000 0.00000 -2.54585 -0.07559
32 5S -10.18809 0.00000 0.00000 3.31377 -6.39951
33 6PX 0.00000 -0.01755 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 -0.01755 0.00000 0.00000
35 6PZ 0.08890 0.00000 0.00000 -0.00192 0.03044
36 7PX 0.00000 0.04279 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.04279 0.00000 0.00000
38 7PZ -0.18474 0.00000 0.00000 0.02918 -0.06566
39 8PX 0.00000 1.04343 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 1.04343 0.00000 0.00000
41 8PZ -1.47548 0.00000 0.00000 -0.10656 -2.08840
42 9PX 0.00000 -0.75091 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 -0.75091 0.00000 0.00000
44 9PZ 1.35365 0.00000 0.00000 0.65037 -1.84550
45 10D 0 0.04255 0.00000 0.00000 0.07454 -0.02487
46 10D+1 0.00000 -0.04855 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 -0.04855 0.00000 0.00000
48 10D+2 0.00000 0.00000 -0.04073 0.00000 0.00000
49 10D-2 0.00000 -0.04073 0.00000 0.00000 0.00000
50 11D 0 0.28271 0.00000 0.00000 0.96034 -0.32126
51 11D+1 0.00000 -0.72530 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 -0.72530 0.00000 0.00000
53 11D+2 0.00000 0.00000 -0.78840 0.00000 0.00000
54 11D-2 0.00000 -0.78840 0.00000 0.00000 0.00000
55 3 H 1S 0.02719 0.00000 -0.03751 -0.08822 -0.11589
56 2S 0.36464 0.00000 -0.57792 0.14259 -0.24802
57 3S -2.95939 0.00000 1.08466 -0.74923 0.31893
58 4PX 0.00000 0.02094 0.00000 0.00000 0.00000
59 4PY 0.00733 0.00000 -0.00012 0.00394 0.00732
60 4PZ -0.00772 0.00000 0.01230 0.00704 -0.00087
61 5PX 0.00000 -0.25817 0.00000 0.00000 0.00000
62 5PY -0.15543 0.00000 0.13997 -0.15323 -0.39195
63 5PZ -0.00610 0.00000 -0.07843 -0.03923 0.01991
64 4 H 1S 0.02719 0.03249 0.01876 -0.08822 -0.11589
65 2S 0.36464 0.50049 0.28896 0.14259 -0.24802
66 3S -2.95939 -0.93934 -0.54233 -0.74923 0.31893
67 4PX -0.00635 0.00514 -0.00912 -0.00342 -0.00634
68 4PY -0.00367 -0.00912 0.01567 -0.00197 -0.00366
69 4PZ -0.00772 -0.01065 -0.00615 0.00704 -0.00087
70 5PX 0.13461 0.04044 0.17240 0.13270 0.33944
71 5PY 0.07772 0.17240 -0.15864 0.07661 0.19597
72 5PZ -0.00610 0.06792 0.03921 -0.03923 0.01991
73 5 H 1S 0.02719 -0.03249 0.01876 -0.08822 -0.11589
74 2S 0.36464 -0.50049 0.28896 0.14259 -0.24802
75 3S -2.95939 0.93934 -0.54233 -0.74923 0.31893
76 4PX 0.00635 0.00514 0.00912 0.00342 0.00634
77 4PY -0.00367 0.00912 0.01567 -0.00197 -0.00366
78 4PZ -0.00772 0.01065 -0.00615 0.00704 -0.00087
79 5PX -0.13461 0.04044 -0.17240 -0.13270 -0.33944
80 5PY 0.07772 -0.17240 -0.15864 0.07661 0.19597
81 5PZ -0.00610 -0.06792 0.03921 -0.03923 0.01991
82 6 H 1S -0.02719 0.00000 0.03751 -0.08822 0.11589
83 2S -0.36464 0.00000 0.57792 0.14259 0.24802
84 3S 2.95939 0.00000 -1.08466 -0.74923 -0.31893
85 4PX 0.00000 0.02094 0.00000 0.00000 0.00000
86 4PY 0.00733 0.00000 -0.00012 -0.00394 0.00732
87 4PZ -0.00772 0.00000 0.01230 -0.00704 -0.00087
88 5PX 0.00000 -0.25817 0.00000 0.00000 0.00000
89 5PY -0.15543 0.00000 0.13997 0.15323 -0.39195
90 5PZ -0.00610 0.00000 -0.07843 0.03923 0.01991
91 7 H 1S -0.02719 0.03249 -0.01876 -0.08822 0.11589
92 2S -0.36464 0.50049 -0.28896 0.14259 0.24802
93 3S 2.95939 -0.93934 0.54233 -0.74923 -0.31893
94 4PX 0.00635 0.00514 0.00912 -0.00342 0.00634
95 4PY -0.00367 0.00912 0.01567 0.00197 -0.00366
96 4PZ -0.00772 0.01065 -0.00615 -0.00704 -0.00087
97 5PX -0.13461 0.04044 -0.17240 0.13270 -0.33944
98 5PY 0.07772 -0.17240 -0.15864 -0.07661 0.19597
99 5PZ -0.00610 -0.06792 0.03921 0.03923 0.01991
100 8 H 1S -0.02719 -0.03249 -0.01876 -0.08822 0.11589
101 2S -0.36464 -0.50049 -0.28896 0.14259 0.24802
102 3S 2.95939 0.93934 0.54233 -0.74923 -0.31893
103 4PX -0.00635 0.00514 -0.00912 0.00342 -0.00634
104 4PY -0.00367 -0.00912 0.01567 0.00197 -0.00366
105 4PZ -0.00772 -0.01065 -0.00615 -0.00704 -0.00087
106 5PX 0.13461 0.04044 0.17240 -0.13270 0.33944
107 5PY 0.07772 0.17240 -0.15864 -0.07661 0.19597
108 5PZ -0.00610 0.06792 0.03921 0.03923 0.01991
41 42 43 44 45
(EG)--V (EG)--V (A1G)--V (A2U)--V (EU)--V
Eigenvalues -- 0.32065 0.32065 0.34536 0.35739 0.37008
1 1 Si 1S 0.00000 0.00000 0.01344 -0.01027 0.00000
2 2S 0.00000 0.00000 -0.08012 0.09684 0.00000
3 3S 0.00000 0.00000 0.06891 0.02254 0.00000
4 4S 0.00000 0.00000 -1.07370 -1.19667 0.00000
5 5S 0.00000 0.00000 2.10000 -4.85413 0.00000
6 6PX 0.00000 0.07572 0.00000 0.00000 0.09484
7 6PY 0.07572 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.08141 -0.07777 0.00000
9 7PX 0.00000 -0.11715 0.00000 0.00000 -0.18635
10 7PY -0.11715 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.17261 0.14174 0.00000
12 8PX 0.00000 0.62889 0.00000 0.00000 3.31518
13 8PY 0.62889 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -0.09402 5.85811 0.00000
15 9PX 0.00000 -0.68077 0.00000 0.00000 0.59243
16 9PY -0.68077 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.59098 1.65084 0.00000
18 10D 0 0.00000 0.00000 0.01408 0.00871 0.00000
19 10D+1 0.00000 0.02336 0.00000 0.00000 0.11518
20 10D-1 0.02336 0.00000 0.00000 0.00000 0.00000
21 10D+2 -0.02298 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.02298 0.00000 0.00000 -0.09466
23 11D 0 0.00000 0.00000 -0.56831 -2.78238 0.00000
24 11D+1 0.00000 2.31306 0.00000 0.00000 0.74476
25 11D-1 2.31306 0.00000 0.00000 0.00000 0.00000
26 11D+2 -0.16453 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 -0.16453 0.00000 0.00000 -0.40587
28 2 Si 1S 0.00000 0.00000 0.01344 0.01027 0.00000
29 2S 0.00000 0.00000 -0.08012 -0.09684 0.00000
30 3S 0.00000 0.00000 0.06891 -0.02254 0.00000
31 4S 0.00000 0.00000 -1.07370 1.19667 0.00000
32 5S 0.00000 0.00000 2.10000 4.85413 0.00000
33 6PX 0.00000 -0.07572 0.00000 0.00000 0.09484
34 6PY -0.07572 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.08141 -0.07777 0.00000
36 7PX 0.00000 0.11715 0.00000 0.00000 -0.18635
37 7PY 0.11715 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00000 0.00000 -0.17261 0.14174 0.00000
39 8PX 0.00000 -0.62889 0.00000 0.00000 3.31518
40 8PY -0.62889 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00000 0.00000 0.09402 5.85811 0.00000
42 9PX 0.00000 0.68077 0.00000 0.00000 0.59243
43 9PY 0.68077 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 -0.59098 1.65084 0.00000
45 10D 0 0.00000 0.00000 0.01408 -0.00871 0.00000
46 10D+1 0.00000 0.02336 0.00000 0.00000 -0.11518
47 10D-1 0.02336 0.00000 0.00000 0.00000 0.00000
48 10D+2 -0.02298 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 -0.02298 0.00000 0.00000 0.09466
50 11D 0 0.00000 0.00000 -0.56831 2.78238 0.00000
51 11D+1 0.00000 2.31306 0.00000 0.00000 -0.74476
52 11D-1 2.31306 0.00000 0.00000 0.00000 0.00000
53 11D+2 -0.16453 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 -0.16453 0.00000 0.00000 0.40587
55 3 H 1S 0.00247 0.00000 -0.06656 0.02008 0.00000
56 2S -1.69755 0.00000 -0.18831 -1.76999 0.00000
57 3S -0.63028 0.00000 -0.40087 -0.31882 0.00000
58 4PX 0.00000 0.00682 0.00000 0.00000 0.00213
59 4PY -0.00528 0.00000 0.00414 0.00474 0.00000
60 4PZ 0.01652 0.00000 0.00468 0.00061 0.00000
61 5PX 0.00000 -0.30973 0.00000 0.00000 -0.31608
62 5PY 0.58936 0.00000 -0.46209 0.19311 0.00000
63 5PZ -0.07310 0.00000 -0.16378 0.25882 0.00000
64 4 H 1S -0.00124 -0.00214 -0.06656 0.02008 0.04148
65 2S 0.84877 1.47012 -0.18831 -1.76999 2.41298
66 3S 0.31514 0.54584 -0.40087 -0.31882 1.75247
67 4PX -0.00524 -0.00225 -0.00358 -0.00411 0.00436
68 4PY 0.00380 -0.00524 -0.00207 -0.00237 0.00129
69 4PZ -0.00826 -0.01431 0.00468 0.00061 -0.00284
70 5PX 0.38931 0.36458 0.40018 -0.16724 0.86731
71 5PY -0.08496 0.38931 0.23105 -0.09656 0.68323
72 5PZ 0.03655 0.06330 -0.16378 0.25882 -0.23255
73 5 H 1S -0.00124 0.00214 -0.06656 0.02008 -0.04148
74 2S 0.84877 -1.47012 -0.18831 -1.76999 -2.41298
75 3S 0.31514 -0.54584 -0.40087 -0.31882 -1.75247
76 4PX 0.00524 -0.00225 0.00358 0.00411 0.00436
77 4PY 0.00380 0.00524 -0.00207 -0.00237 -0.00129
78 4PZ -0.00826 0.01431 0.00468 0.00061 0.00284
79 5PX -0.38931 0.36458 -0.40018 0.16724 0.86731
80 5PY -0.08496 -0.38931 0.23105 -0.09656 -0.68323
81 5PZ 0.03655 -0.06330 -0.16378 0.25882 0.23255
82 6 H 1S 0.00247 0.00000 -0.06656 -0.02008 0.00000
83 2S -1.69755 0.00000 -0.18831 1.76999 0.00000
84 3S -0.63028 0.00000 -0.40087 0.31882 0.00000
85 4PX 0.00000 -0.00682 0.00000 0.00000 0.00213
86 4PY 0.00528 0.00000 -0.00414 0.00474 0.00000
87 4PZ -0.01652 0.00000 -0.00468 0.00061 0.00000
88 5PX 0.00000 0.30973 0.00000 0.00000 -0.31608
89 5PY -0.58936 0.00000 0.46209 0.19311 0.00000
90 5PZ 0.07310 0.00000 0.16378 0.25882 0.00000
91 7 H 1S -0.00124 0.00214 -0.06656 -0.02008 0.04148
92 2S 0.84877 -1.47012 -0.18831 1.76999 2.41298
93 3S 0.31514 -0.54584 -0.40087 0.31882 1.75247
94 4PX -0.00524 0.00225 -0.00358 0.00411 0.00436
95 4PY -0.00380 -0.00524 0.00207 -0.00237 -0.00129
96 4PZ 0.00826 -0.01431 -0.00468 0.00061 0.00284
97 5PX 0.38931 -0.36458 0.40018 0.16724 0.86731
98 5PY 0.08496 0.38931 -0.23105 -0.09656 -0.68323
99 5PZ -0.03655 0.06330 0.16378 0.25882 0.23255
100 8 H 1S -0.00124 -0.00214 -0.06656 -0.02008 -0.04148
101 2S 0.84877 1.47012 -0.18831 1.76999 -2.41298
102 3S 0.31514 0.54584 -0.40087 0.31882 -1.75247
103 4PX 0.00524 0.00225 0.00358 -0.00411 0.00436
104 4PY -0.00380 0.00524 0.00207 -0.00237 0.00129
105 4PZ 0.00826 0.01431 -0.00468 0.00061 -0.00284
106 5PX -0.38931 -0.36458 -0.40018 -0.16724 0.86731
107 5PY 0.08496 -0.38931 -0.23105 -0.09656 0.68323
108 5PZ -0.03655 -0.06330 0.16378 0.25882 -0.23255
46 47 48 49 50
(EU)--V (EG)--V (EG)--V (EG)--V (EG)--V
Eigenvalues -- 0.37008 0.39953 0.39953 0.41009 0.41009
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 -0.05665 0.04084 0.00000
7 6PY 0.09484 0.05665 0.00000 0.00000 0.04084
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.14231 -0.06187 0.00000
10 7PY -0.18635 -0.14231 0.00000 0.00000 -0.06187
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 1.80663 4.67694 0.00000
13 8PY 3.31518 -1.80663 0.00000 0.00000 4.67694
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.29726 0.48913 0.00000
16 9PY 0.59243 -0.29726 0.00000 0.00000 0.48913
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 -0.00204 0.03684 0.00000
20 10D-1 0.11518 0.00204 0.00000 0.00000 0.03684
21 10D+2 -0.09466 -0.01829 0.00000 0.00000 -0.05466
22 10D-2 0.00000 0.00000 0.01829 -0.05466 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 1.26572 -1.16341 0.00000
25 11D-1 0.74476 -1.26572 0.00000 0.00000 -1.16341
26 11D+2 -0.40587 1.10078 0.00000 0.00000 -0.61900
27 11D-2 0.00000 0.00000 -1.10078 -0.61900 0.00000
28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
30 3S 0.00000 0.00000 0.00000 0.00000 0.00000
31 4S 0.00000 0.00000 0.00000 0.00000 0.00000
32 5S 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PX 0.00000 0.00000 0.05665 -0.04084 0.00000
34 6PY 0.09484 -0.05665 0.00000 0.00000 -0.04084
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PX 0.00000 0.00000 -0.14231 0.06187 0.00000
37 7PY -0.18635 0.14231 0.00000 0.00000 0.06187
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 8PX 0.00000 0.00000 -1.80663 -4.67694 0.00000
40 8PY 3.31518 1.80663 0.00000 0.00000 -4.67694
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 9PX 0.00000 0.00000 -0.29726 -0.48913 0.00000
43 9PY 0.59243 0.29726 0.00000 0.00000 -0.48913
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
46 10D+1 0.00000 0.00000 -0.00204 0.03684 0.00000
47 10D-1 -0.11518 0.00204 0.00000 0.00000 0.03684
48 10D+2 0.09466 -0.01829 0.00000 0.00000 -0.05466
49 10D-2 0.00000 0.00000 0.01829 -0.05466 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
51 11D+1 0.00000 0.00000 1.26572 -1.16341 0.00000
52 11D-1 -0.74476 -1.26572 0.00000 0.00000 -1.16341
53 11D+2 0.40587 1.10078 0.00000 0.00000 -0.61900
54 11D-2 0.00000 0.00000 -1.10078 -0.61900 0.00000
55 3 H 1S -0.04790 0.07282 0.00000 0.00000 -0.05039
56 2S -2.78627 2.68936 0.00000 0.00000 -2.84491
57 3S -2.02358 0.51588 0.00000 0.00000 -1.19757
58 4PX 0.00000 0.00000 0.00171 -0.00197 0.00000
59 4PY 0.00510 -0.00800 0.00000 0.00000 0.00391
60 4PZ 0.00327 -0.00507 0.00000 0.00000 -0.00338
61 5PX 0.00000 0.00000 0.19930 -0.03841 0.00000
62 5PY 1.26177 -0.16571 0.00000 0.00000 1.19544
63 5PZ 0.26853 0.37746 0.00000 0.00000 0.56388
64 4 H 1S 0.02395 -0.03641 0.06306 0.04364 0.02519
65 2S 1.39313 -1.34468 2.32905 2.46376 1.42245
66 3S 1.01179 -0.25794 0.44676 1.03713 0.59879
67 4PX 0.00129 -0.00272 0.00643 0.00244 0.00254
68 4PY 0.00287 -0.00329 0.00272 0.00254 -0.00050
69 4PZ -0.00164 0.00254 -0.00439 0.00292 0.00169
70 5PX 0.68323 0.01455 0.17410 0.88698 0.53427
71 5PY 0.07839 -0.19090 -0.01455 0.53427 0.27005
72 5PZ -0.13426 -0.18873 0.32689 -0.48833 -0.28194
73 5 H 1S 0.02395 -0.03641 -0.06306 -0.04364 0.02519
74 2S 1.39313 -1.34468 -2.32905 -2.46376 1.42245
75 3S 1.01179 -0.25794 -0.44676 -1.03713 0.59879
76 4PX -0.00129 0.00272 0.00643 0.00244 -0.00254
77 4PY 0.00287 -0.00329 -0.00272 -0.00254 -0.00050
78 4PZ -0.00164 0.00254 0.00439 -0.00292 0.00169
79 5PX -0.68323 -0.01455 0.17410 0.88698 -0.53427
80 5PY 0.07839 -0.19090 0.01455 -0.53427 0.27005
81 5PZ -0.13426 -0.18873 -0.32689 0.48833 -0.28194
82 6 H 1S 0.04790 0.07282 0.00000 0.00000 -0.05039
83 2S 2.78627 2.68936 0.00000 0.00000 -2.84491
84 3S 2.02358 0.51588 0.00000 0.00000 -1.19757
85 4PX 0.00000 0.00000 -0.00171 0.00197 0.00000
86 4PY 0.00510 0.00800 0.00000 0.00000 -0.00391
87 4PZ 0.00327 0.00507 0.00000 0.00000 0.00338
88 5PX 0.00000 0.00000 -0.19930 0.03841 0.00000
89 5PY 1.26177 0.16571 0.00000 0.00000 -1.19544
90 5PZ 0.26853 -0.37746 0.00000 0.00000 -0.56388
91 7 H 1S -0.02395 -0.03641 -0.06306 -0.04364 0.02519
92 2S -1.39313 -1.34468 -2.32905 -2.46376 1.42245
93 3S -1.01179 -0.25794 -0.44676 -1.03713 0.59879
94 4PX -0.00129 -0.00272 -0.00643 -0.00244 0.00254
95 4PY 0.00287 0.00329 0.00272 0.00254 0.00050
96 4PZ -0.00164 -0.00254 -0.00439 0.00292 -0.00169
97 5PX -0.68323 0.01455 -0.17410 -0.88698 0.53427
98 5PY 0.07839 0.19090 -0.01455 0.53427 -0.27005
99 5PZ -0.13426 0.18873 0.32689 -0.48833 0.28194
100 8 H 1S -0.02395 -0.03641 0.06306 0.04364 0.02519
101 2S -1.39313 -1.34468 2.32905 2.46376 1.42245
102 3S -1.01179 -0.25794 0.44676 1.03713 0.59879
103 4PX 0.00129 0.00272 -0.00643 -0.00244 -0.00254
104 4PY 0.00287 0.00329 -0.00272 -0.00254 0.00050
105 4PZ -0.00164 -0.00254 0.00439 -0.00292 -0.00169
106 5PX 0.68323 -0.01455 -0.17410 -0.88698 -0.53427
107 5PY 0.07839 0.19090 0.01455 -0.53427 -0.27005
108 5PZ -0.13426 0.18873 -0.32689 0.48833 0.28194
51 52 53 54 55
(A1U)--V (EU)--V (EU)--V (A1G)--V (A2G)--V
Eigenvalues -- 0.42204 0.43624 0.43624 0.46731 0.46739
1 1 Si 1S 0.00000 0.00000 0.00000 0.00260 0.00000
2 2S 0.00000 0.00000 0.00000 -0.08762 0.00000
3 3S 0.00000 0.00000 0.00000 -0.12095 0.00000
4 4S 0.00000 0.00000 0.00000 10.14012 0.00000
5 5S 0.00000 0.00000 0.00000 -1.48456 0.00000
6 6PX 0.00000 -0.05171 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.05171 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.03006 0.00000
9 7PX 0.00000 0.17650 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 -0.17650 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.18236 0.00000
12 8PX 0.00000 5.30750 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 -5.30750 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 2.08937 0.00000
15 9PX 0.00000 1.76102 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 -1.76102 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.38470 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.11080 0.00000
19 10D+1 0.00000 -0.16023 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.16023 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00305 0.00000 0.00000
22 10D-2 0.00000 -0.00305 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -2.41934 0.00000
24 11D+1 0.00000 1.81831 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 -1.81831 0.00000 0.00000
26 11D+2 0.00000 0.00000 3.43727 0.00000 0.00000
27 11D-2 0.00000 -3.43727 0.00000 0.00000 0.00000
28 2 Si 1S 0.00000 0.00000 0.00000 0.00260 0.00000
29 2S 0.00000 0.00000 0.00000 -0.08762 0.00000
30 3S 0.00000 0.00000 0.00000 -0.12095 0.00000
31 4S 0.00000 0.00000 0.00000 10.14012 0.00000
32 5S 0.00000 0.00000 0.00000 -1.48456 0.00000
33 6PX 0.00000 -0.05171 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.05171 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.00000 -0.03006 0.00000
36 7PX 0.00000 0.17650 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 -0.17650 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.00000 0.18236 0.00000
39 8PX 0.00000 5.30750 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 -5.30750 0.00000 0.00000
41 8PZ 0.00000 0.00000 0.00000 -2.08937 0.00000
42 9PX 0.00000 1.76102 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 -1.76102 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00000 -0.38470 0.00000
45 10D 0 0.00000 0.00000 0.00000 0.11080 0.00000
46 10D+1 0.00000 0.16023 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 -0.16023 0.00000 0.00000
48 10D+2 0.00000 0.00000 -0.00305 0.00000 0.00000
49 10D-2 0.00000 0.00305 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 -2.41934 0.00000
51 11D+1 0.00000 -1.81831 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 1.81831 0.00000 0.00000
53 11D+2 0.00000 0.00000 -3.43727 0.00000 0.00000
54 11D-2 0.00000 3.43727 0.00000 0.00000 0.00000
55 3 H 1S 0.00000 0.00000 0.04357 -0.05204 0.00000
56 2S 0.00000 0.00000 5.88439 -3.20486 0.00000
57 3S 0.00000 0.00000 3.20315 0.14449 0.00000
58 4PX -0.01597 -0.00258 0.00000 0.00000 -0.01176
59 4PY 0.00000 0.00000 -0.00754 -0.00358 0.00000
60 4PZ 0.00000 0.00000 -0.00115 -0.01340 0.00000
61 5PX 0.61795 0.05667 0.00000 0.00000 0.64992
62 5PY 0.00000 0.00000 -0.36815 0.81277 0.00000
63 5PZ 0.00000 0.00000 -0.36178 0.80857 0.00000
64 4 H 1S 0.00000 0.03773 -0.02178 -0.05204 0.00000
65 2S 0.00000 5.09603 -2.94220 -3.20486 0.00000
66 3S 0.00000 2.77401 -1.60158 0.14449 0.00000
67 4PX 0.00799 0.00501 -0.00438 0.00310 0.00588
68 4PY -0.01383 0.00438 0.00005 0.00179 -0.01019
69 4PZ 0.00000 -0.00099 0.00057 -0.01340 0.00000
70 5PX -0.30897 0.29028 -0.13488 -0.70388 -0.32496
71 5PY 0.53516 0.13488 -0.13454 -0.40639 0.56285
72 5PZ 0.00000 -0.31331 0.18089 0.80857 0.00000
73 5 H 1S 0.00000 -0.03773 -0.02178 -0.05204 0.00000
74 2S 0.00000 -5.09603 -2.94220 -3.20486 0.00000
75 3S 0.00000 -2.77401 -1.60158 0.14449 0.00000
76 4PX 0.00799 0.00501 0.00438 -0.00310 0.00588
77 4PY 0.01383 -0.00438 0.00005 0.00179 0.01019
78 4PZ 0.00000 0.00099 0.00057 -0.01340 0.00000
79 5PX -0.30897 0.29028 0.13488 0.70388 -0.32496
80 5PY -0.53516 -0.13488 -0.13454 -0.40639 -0.56285
81 5PZ 0.00000 0.31331 0.18089 0.80857 0.00000
82 6 H 1S 0.00000 0.00000 -0.04357 -0.05204 0.00000
83 2S 0.00000 0.00000 -5.88439 -3.20486 0.00000
84 3S 0.00000 0.00000 -3.20315 0.14449 0.00000
85 4PX -0.01597 -0.00258 0.00000 0.00000 0.01176
86 4PY 0.00000 0.00000 -0.00754 0.00358 0.00000
87 4PZ 0.00000 0.00000 -0.00115 0.01340 0.00000
88 5PX 0.61795 0.05667 0.00000 0.00000 -0.64992
89 5PY 0.00000 0.00000 -0.36815 -0.81277 0.00000
90 5PZ 0.00000 0.00000 -0.36178 -0.80857 0.00000
91 7 H 1S 0.00000 0.03773 0.02178 -0.05204 0.00000
92 2S 0.00000 5.09603 2.94220 -3.20486 0.00000
93 3S 0.00000 2.77401 1.60158 0.14449 0.00000
94 4PX 0.00799 0.00501 0.00438 0.00310 -0.00588
95 4PY 0.01383 -0.00438 0.00005 -0.00179 -0.01019
96 4PZ 0.00000 0.00099 0.00057 0.01340 0.00000
97 5PX -0.30897 0.29028 0.13488 -0.70388 0.32496
98 5PY -0.53516 -0.13488 -0.13454 0.40639 0.56285
99 5PZ 0.00000 0.31331 0.18089 -0.80857 0.00000
100 8 H 1S 0.00000 -0.03773 0.02178 -0.05204 0.00000
101 2S 0.00000 -5.09603 2.94220 -3.20486 0.00000
102 3S 0.00000 -2.77401 1.60158 0.14449 0.00000
103 4PX 0.00799 0.00501 -0.00438 -0.00310 -0.00588
104 4PY -0.01383 0.00438 0.00005 -0.00179 0.01019
105 4PZ 0.00000 -0.00099 0.00057 0.01340 0.00000
106 5PX -0.30897 0.29028 -0.13488 0.70388 0.32496
107 5PY 0.53516 0.13488 -0.13454 0.40639 -0.56285
108 5PZ 0.00000 -0.31331 0.18089 -0.80857 0.00000
56 57 58 59 60
(EG)--V (EG)--V (A2U)--V (EU)--V (EU)--V
Eigenvalues -- 0.53746 0.53746 0.54393 0.54681 0.54681
1 1 Si 1S 0.00000 0.00000 -0.00407 0.00000 0.00000
2 2S 0.00000 0.00000 0.00462 0.00000 0.00000
3 3S 0.00000 0.00000 -0.05900 0.00000 0.00000
4 4S 0.00000 0.00000 3.82712 0.00000 0.00000
5 5S 0.00000 0.00000 -9.15573 0.00000 0.00000
6 6PX -0.06498 0.00000 0.00000 0.00000 0.02578
7 6PY 0.00000 -0.06498 0.00000 0.02578 0.00000
8 6PZ 0.00000 0.00000 0.03494 0.00000 0.00000
9 7PX 0.19773 0.00000 0.00000 0.00000 -0.11528
10 7PY 0.00000 0.19773 0.00000 -0.11528 0.00000
11 7PZ 0.00000 0.00000 -0.22019 0.00000 0.00000
12 8PX 8.81544 0.00000 0.00000 0.00000 1.26044
13 8PY 0.00000 8.81544 0.00000 1.26044 0.00000
14 8PZ 0.00000 0.00000 10.35445 0.00000 0.00000
15 9PX 1.91474 0.00000 0.00000 0.00000 -1.03016
16 9PY 0.00000 1.91474 0.00000 -1.03016 0.00000
17 9PZ 0.00000 0.00000 0.63244 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.11097 0.00000 0.00000
19 10D+1 0.10129 0.00000 0.00000 0.00000 -0.13310
20 10D-1 0.00000 0.10129 0.00000 -0.13310 0.00000
21 10D+2 0.00000 0.15581 0.00000 -0.25847 0.00000
22 10D-2 0.15581 0.00000 0.00000 0.00000 -0.25847
23 11D 0 0.00000 0.00000 -1.55702 0.00000 0.00000
24 11D+1 -2.28086 0.00000 0.00000 0.00000 1.30387
25 11D-1 0.00000 -2.28086 0.00000 1.30387 0.00000
26 11D+2 0.00000 -2.17342 0.00000 2.26954 0.00000
27 11D-2 -2.17342 0.00000 0.00000 0.00000 2.26954
28 2 Si 1S 0.00000 0.00000 0.00407 0.00000 0.00000
29 2S 0.00000 0.00000 -0.00462 0.00000 0.00000
30 3S 0.00000 0.00000 0.05900 0.00000 0.00000
31 4S 0.00000 0.00000 -3.82712 0.00000 0.00000
32 5S 0.00000 0.00000 9.15573 0.00000 0.00000
33 6PX 0.06498 0.00000 0.00000 0.00000 0.02578
34 6PY 0.00000 0.06498 0.00000 0.02578 0.00000
35 6PZ 0.00000 0.00000 0.03494 0.00000 0.00000
36 7PX -0.19773 0.00000 0.00000 0.00000 -0.11528
37 7PY 0.00000 -0.19773 0.00000 -0.11528 0.00000
38 7PZ 0.00000 0.00000 -0.22019 0.00000 0.00000
39 8PX -8.81544 0.00000 0.00000 0.00000 1.26044
40 8PY 0.00000 -8.81544 0.00000 1.26044 0.00000
41 8PZ 0.00000 0.00000 10.35445 0.00000 0.00000
42 9PX -1.91474 0.00000 0.00000 0.00000 -1.03016
43 9PY 0.00000 -1.91474 0.00000 -1.03016 0.00000
44 9PZ 0.00000 0.00000 0.63244 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.11097 0.00000 0.00000
46 10D+1 0.10129 0.00000 0.00000 0.00000 0.13310
47 10D-1 0.00000 0.10129 0.00000 0.13310 0.00000
48 10D+2 0.00000 0.15581 0.00000 0.25847 0.00000
49 10D-2 0.15581 0.00000 0.00000 0.00000 0.25847
50 11D 0 0.00000 0.00000 1.55702 0.00000 0.00000
51 11D+1 -2.28086 0.00000 0.00000 0.00000 -1.30387
52 11D-1 0.00000 -2.28086 0.00000 -1.30387 0.00000
53 11D+2 0.00000 -2.17342 0.00000 -2.26954 0.00000
54 11D-2 -2.17342 0.00000 0.00000 0.00000 -2.26954
55 3 H 1S 0.00000 -0.04880 -0.08375 0.07141 0.00000
56 2S 0.00000 -5.59056 -3.53795 0.05458 0.00000
57 3S 0.00000 -2.06049 1.03127 1.74459 0.00000
58 4PX 0.01358 0.00000 0.00000 0.00000 0.01774
59 4PY 0.00000 0.00793 -0.00141 0.00790 0.00000
60 4PZ 0.00000 -0.02998 0.01902 0.01702 0.00000
61 5PX -0.30728 0.00000 0.00000 0.00000 -1.51273
62 5PY 0.00000 0.46368 1.28956 0.13808 0.00000
63 5PZ 0.00000 1.90169 -0.70469 -0.93243 0.00000
64 4 H 1S 0.04226 0.02440 -0.08375 -0.03570 -0.06184
65 2S 4.84157 2.79528 -3.53795 -0.02729 -0.04727
66 3S 1.78444 1.03025 1.03127 -0.87230 -1.51086
67 4PX 0.00934 -0.00245 0.00122 -0.00426 0.01036
68 4PY -0.00245 0.01217 0.00070 0.01528 -0.00426
69 4PZ 0.02596 0.01499 0.01902 -0.00851 -0.01474
70 5PX 0.27094 0.33384 -1.11679 0.71482 -0.27462
71 5PY 0.33384 -0.11454 -0.64478 -1.10003 0.71482
72 5PZ -1.64691 -0.95085 -0.70469 0.46622 0.80751
73 5 H 1S -0.04226 0.02440 -0.08375 -0.03570 0.06184
74 2S -4.84157 2.79528 -3.53795 -0.02729 0.04727
75 3S -1.78444 1.03025 1.03127 -0.87230 1.51086
76 4PX 0.00934 0.00245 -0.00122 0.00426 0.01036
77 4PY 0.00245 0.01217 0.00070 0.01528 0.00426
78 4PZ -0.02596 0.01499 0.01902 -0.00851 0.01474
79 5PX 0.27094 -0.33384 1.11679 -0.71482 -0.27462
80 5PY -0.33384 -0.11454 -0.64478 -1.10003 -0.71482
81 5PZ 1.64691 -0.95085 -0.70469 0.46622 -0.80751
82 6 H 1S 0.00000 -0.04880 0.08375 -0.07141 0.00000
83 2S 0.00000 -5.59056 3.53795 -0.05458 0.00000
84 3S 0.00000 -2.06049 -1.03127 -1.74459 0.00000
85 4PX -0.01358 0.00000 0.00000 0.00000 0.01774
86 4PY 0.00000 -0.00793 -0.00141 0.00790 0.00000
87 4PZ 0.00000 0.02998 0.01902 0.01702 0.00000
88 5PX 0.30728 0.00000 0.00000 0.00000 -1.51273
89 5PY 0.00000 -0.46368 1.28956 0.13808 0.00000
90 5PZ 0.00000 -1.90169 -0.70469 -0.93243 0.00000
91 7 H 1S -0.04226 0.02440 0.08375 0.03570 -0.06184
92 2S -4.84157 2.79528 3.53795 0.02729 -0.04727
93 3S -1.78444 1.03025 -1.03127 0.87230 -1.51086
94 4PX -0.00934 -0.00245 -0.00122 0.00426 0.01036
95 4PY -0.00245 -0.01217 0.00070 0.01528 0.00426
96 4PZ 0.02596 -0.01499 0.01902 -0.00851 0.01474
97 5PX -0.27094 0.33384 1.11679 -0.71482 -0.27462
98 5PY 0.33384 0.11454 -0.64478 -1.10003 -0.71482
99 5PZ -1.64691 0.95085 -0.70469 0.46622 -0.80751
100 8 H 1S 0.04226 0.02440 0.08375 0.03570 0.06184
101 2S 4.84157 2.79528 3.53795 0.02729 0.04727
102 3S 1.78444 1.03025 -1.03127 0.87230 1.51086
103 4PX -0.00934 0.00245 0.00122 -0.00426 0.01036
104 4PY 0.00245 -0.01217 0.00070 0.01528 -0.00426
105 4PZ -0.02596 -0.01499 0.01902 -0.00851 -0.01474
106 5PX -0.27094 -0.33384 -1.11679 0.71482 -0.27462
107 5PY -0.33384 0.11454 -0.64478 -1.10003 0.71482
108 5PZ 1.64691 0.95085 -0.70469 0.46622 0.80751
61 62 63 64 65
(EG)--V (EG)--V (A2U)--V (EU)--V (EU)--V
Eigenvalues -- 0.58474 0.58474 0.59132 0.60644 0.60644
1 1 Si 1S 0.00000 0.00000 0.00118 0.00000 0.00000
2 2S 0.00000 0.00000 -0.20903 0.00000 0.00000
3 3S 0.00000 0.00000 -0.39122 0.00000 0.00000
4 4S 0.00000 0.00000 12.41601 0.00000 0.00000
5 5S 0.00000 0.00000 -9.02840 0.00000 0.00000
6 6PX 0.00000 -0.00711 0.00000 0.02070 0.00000
7 6PY -0.00711 0.00000 0.00000 0.00000 0.02070
8 6PZ 0.00000 0.00000 0.12318 0.00000 0.00000
9 7PX 0.00000 -0.01519 0.00000 -0.06405 0.00000
10 7PY -0.01519 0.00000 0.00000 0.00000 -0.06405
11 7PZ 0.00000 0.00000 -0.34783 0.00000 0.00000
12 8PX 0.00000 4.14107 0.00000 -1.33436 0.00000
13 8PY 4.14107 0.00000 0.00000 0.00000 -1.33436
14 8PZ 0.00000 0.00000 2.19887 0.00000 0.00000
15 9PX 0.00000 -1.19479 0.00000 -0.33312 0.00000
16 9PY -1.19479 0.00000 0.00000 0.00000 -0.33312
17 9PZ 0.00000 0.00000 0.76747 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.20955 0.00000 0.00000
19 10D+1 0.00000 -0.04433 0.00000 -0.09746 0.00000
20 10D-1 -0.04433 0.00000 0.00000 0.00000 -0.09746
21 10D+2 -0.19194 0.00000 0.00000 0.00000 -0.03801
22 10D-2 0.00000 -0.19194 0.00000 -0.03801 0.00000
23 11D 0 0.00000 0.00000 -0.64155 0.00000 0.00000
24 11D+1 0.00000 1.60339 0.00000 -1.34743 0.00000
25 11D-1 1.60339 0.00000 0.00000 0.00000 -1.34743
26 11D+2 0.65040 0.00000 0.00000 0.00000 2.35202
27 11D-2 0.00000 0.65040 0.00000 2.35202 0.00000
28 2 Si 1S 0.00000 0.00000 -0.00118 0.00000 0.00000
29 2S 0.00000 0.00000 0.20903 0.00000 0.00000
30 3S 0.00000 0.00000 0.39122 0.00000 0.00000
31 4S 0.00000 0.00000 -12.41601 0.00000 0.00000
32 5S 0.00000 0.00000 9.02840 0.00000 0.00000
33 6PX 0.00000 0.00711 0.00000 0.02070 0.00000
34 6PY 0.00711 0.00000 0.00000 0.00000 0.02070
35 6PZ 0.00000 0.00000 0.12318 0.00000 0.00000
36 7PX 0.00000 0.01519 0.00000 -0.06405 0.00000
37 7PY 0.01519 0.00000 0.00000 0.00000 -0.06405
38 7PZ 0.00000 0.00000 -0.34783 0.00000 0.00000
39 8PX 0.00000 -4.14107 0.00000 -1.33436 0.00000
40 8PY -4.14107 0.00000 0.00000 0.00000 -1.33436
41 8PZ 0.00000 0.00000 2.19887 0.00000 0.00000
42 9PX 0.00000 1.19479 0.00000 -0.33312 0.00000
43 9PY 1.19479 0.00000 0.00000 0.00000 -0.33312
44 9PZ 0.00000 0.00000 0.76747 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.20955 0.00000 0.00000
46 10D+1 0.00000 -0.04433 0.00000 0.09746 0.00000
47 10D-1 -0.04433 0.00000 0.00000 0.00000 0.09746
48 10D+2 -0.19194 0.00000 0.00000 0.00000 0.03801
49 10D-2 0.00000 -0.19194 0.00000 0.03801 0.00000
50 11D 0 0.00000 0.00000 0.64155 0.00000 0.00000
51 11D+1 0.00000 1.60339 0.00000 1.34743 0.00000
52 11D-1 1.60339 0.00000 0.00000 0.00000 1.34743
53 11D+2 0.65040 0.00000 0.00000 0.00000 -2.35202
54 11D-2 0.00000 0.65040 0.00000 -2.35202 0.00000
55 3 H 1S 0.01691 0.00000 -0.07191 0.00000 -0.01569
56 2S -3.02690 0.00000 -3.48488 0.00000 2.58756
57 3S 0.94004 0.00000 0.90154 0.00000 0.60872
58 4PX 0.00000 0.02767 0.00000 0.01318 0.00000
59 4PY 0.01689 0.00000 0.00051 0.00000 0.00170
60 4PZ 0.00636 0.00000 -0.01086 0.00000 -0.01950
61 5PX 0.00000 -1.70078 0.00000 -0.91556 0.00000
62 5PY 0.39445 0.00000 1.44174 0.00000 -0.37359
63 5PZ -0.36707 0.00000 0.93950 0.00000 1.00457
64 4 H 1S -0.00846 -0.01464 -0.07191 0.01359 0.00784
65 2S 1.51345 2.62137 -3.48488 -2.24089 -1.29378
66 3S -0.47002 -0.81410 0.90154 -0.52717 -0.30436
67 4PX -0.00467 0.01959 -0.00044 0.00457 -0.00497
68 4PY 0.02497 -0.00467 -0.00025 -0.00497 0.01031
69 4PZ -0.00318 -0.00551 -0.01086 0.01689 0.00975
70 5PX 0.90726 -0.12935 -1.24858 -0.50908 0.23468
71 5PY -1.17697 0.90726 -0.72087 0.23468 -0.78007
72 5PZ 0.18354 0.31789 0.93950 -0.86999 -0.50229
73 5 H 1S -0.00846 0.01464 -0.07191 -0.01359 0.00784
74 2S 1.51345 -2.62137 -3.48488 2.24089 -1.29378
75 3S -0.47002 0.81410 0.90154 0.52717 -0.30436
76 4PX 0.00467 0.01959 0.00044 0.00457 0.00497
77 4PY 0.02497 0.00467 -0.00025 0.00497 0.01031
78 4PZ -0.00318 0.00551 -0.01086 -0.01689 0.00975
79 5PX -0.90726 -0.12935 1.24858 -0.50908 -0.23468
80 5PY -1.17697 -0.90726 -0.72087 -0.23468 -0.78007
81 5PZ 0.18354 -0.31789 0.93950 0.86999 -0.50229
82 6 H 1S 0.01691 0.00000 0.07191 0.00000 0.01569
83 2S -3.02690 0.00000 3.48488 0.00000 -2.58756
84 3S 0.94004 0.00000 -0.90154 0.00000 -0.60872
85 4PX 0.00000 -0.02767 0.00000 0.01318 0.00000
86 4PY -0.01689 0.00000 0.00051 0.00000 0.00170
87 4PZ -0.00636 0.00000 -0.01086 0.00000 -0.01950
88 5PX 0.00000 1.70078 0.00000 -0.91556 0.00000
89 5PY -0.39445 0.00000 1.44174 0.00000 -0.37359
90 5PZ 0.36707 0.00000 0.93950 0.00000 1.00457
91 7 H 1S -0.00846 0.01464 0.07191 0.01359 -0.00784
92 2S 1.51345 -2.62137 3.48488 -2.24089 1.29378
93 3S -0.47002 0.81410 -0.90154 -0.52717 0.30436
94 4PX -0.00467 -0.01959 0.00044 0.00457 0.00497
95 4PY -0.02497 -0.00467 -0.00025 0.00497 0.01031
96 4PZ 0.00318 -0.00551 -0.01086 -0.01689 0.00975
97 5PX 0.90726 0.12935 1.24858 -0.50908 -0.23468
98 5PY 1.17697 0.90726 -0.72087 -0.23468 -0.78007
99 5PZ -0.18354 0.31789 0.93950 0.86999 -0.50229
100 8 H 1S -0.00846 -0.01464 0.07191 -0.01359 -0.00784
101 2S 1.51345 2.62137 3.48488 2.24089 1.29378
102 3S -0.47002 -0.81410 -0.90154 0.52717 0.30436
103 4PX 0.00467 -0.01959 -0.00044 0.00457 -0.00497
104 4PY -0.02497 0.00467 -0.00025 -0.00497 0.01031
105 4PZ 0.00318 0.00551 -0.01086 0.01689 0.00975
106 5PX -0.90726 0.12935 -1.24858 -0.50908 0.23468
107 5PY 1.17697 -0.90726 -0.72087 0.23468 -0.78007
108 5PZ -0.18354 -0.31789 0.93950 -0.86999 -0.50229
66 67 68 69 70
(EU)--V (EU)--V (A1G)--V (A1G)--V (A2U)--V
Eigenvalues -- 0.69076 0.69076 0.69409 0.70201 0.71742
1 1 Si 1S 0.00000 0.00000 -0.05783 -0.00406 0.03702
2 2S 0.00000 0.00000 -0.37808 -0.22392 -0.04212
3 3S 0.00000 0.00000 -1.82170 -0.51737 0.60307
4 4S 0.00000 0.00000 11.68230 16.13311 6.39012
5 5S 0.00000 0.00000 -5.48439 -4.86626 2.64900
6 6PX 0.07265 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.07265 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.03118 -0.07647 -0.10892
9 7PX -0.44937 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.44937 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 -0.07185 0.39244 0.65276
12 8PX 3.51233 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 3.51233 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 2.71356 5.61105 -1.59295
15 9PX -0.06721 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.06721 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.54990 -0.04110 1.07698
18 10D 0 0.00000 0.00000 -0.49630 0.19017 0.47439
19 10D+1 0.70138 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.70138 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.00153 0.00000 0.00000 0.00000
22 10D-2 -0.00153 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.71230 -1.04537 0.23720
24 11D+1 0.52660 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.52660 0.00000 0.00000 0.00000
26 11D+2 0.00000 -1.55892 0.00000 0.00000 0.00000
27 11D-2 -1.55892 0.00000 0.00000 0.00000 0.00000
28 2 Si 1S 0.00000 0.00000 -0.05783 -0.00406 -0.03702
29 2S 0.00000 0.00000 -0.37808 -0.22392 0.04212
30 3S 0.00000 0.00000 -1.82170 -0.51737 -0.60307
31 4S 0.00000 0.00000 11.68230 16.13311 -6.39012
32 5S 0.00000 0.00000 -5.48439 -4.86626 -2.64900
33 6PX 0.07265 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.07265 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 -0.03118 0.07647 -0.10892
36 7PX -0.44937 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 -0.44937 0.00000 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.07185 -0.39244 0.65276
39 8PX 3.51233 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 3.51233 0.00000 0.00000 0.00000
41 8PZ 0.00000 0.00000 -2.71356 -5.61105 -1.59295
42 9PX -0.06721 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 -0.06721 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.54990 0.04110 1.07698
45 10D 0 0.00000 0.00000 -0.49630 0.19017 -0.47439
46 10D+1 -0.70138 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 -0.70138 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00153 0.00000 0.00000 0.00000
49 10D-2 0.00153 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 -0.71230 -1.04537 -0.23720
51 11D+1 -0.52660 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 -0.52660 0.00000 0.00000 0.00000
53 11D+2 0.00000 1.55892 0.00000 0.00000 0.00000
54 11D-2 1.55892 0.00000 0.00000 0.00000 0.00000
55 3 H 1S 0.00000 0.00366 -0.08309 -0.13682 -0.15029
56 2S 0.00000 -3.35600 -3.02377 -4.80567 -1.42896
57 3S 0.00000 0.10130 1.26342 0.95682 -1.37920
58 4PX 0.00495 0.00000 0.00000 0.00000 0.00000
59 4PY 0.00000 0.03564 0.02381 -0.02300 -0.04249
60 4PZ 0.00000 0.01130 0.00299 0.02201 -0.00396
61 5PX -0.29524 0.00000 0.00000 0.00000 0.00000
62 5PY 0.00000 -0.15611 0.87404 2.08401 0.97440
63 5PZ 0.00000 0.08585 0.17388 -0.51233 0.30215
64 4 H 1S -0.00317 -0.00183 -0.08309 -0.13682 -0.15029
65 2S 2.90638 1.67800 -3.02377 -4.80567 -1.42896
66 3S -0.08773 -0.05065 1.26342 0.95682 -1.37920
67 4PX 0.02797 0.01329 -0.02062 0.01992 0.03679
68 4PY 0.01329 0.01263 -0.01191 0.01150 0.02124
69 4PZ -0.00979 -0.00565 0.00299 0.02201 -0.00396
70 5PX -0.19089 0.06025 -0.75694 -1.80480 -0.84386
71 5PY 0.06025 -0.26046 -0.43702 -1.04200 -0.48720
72 5PZ -0.07435 -0.04292 0.17388 -0.51233 0.30215
73 5 H 1S 0.00317 -0.00183 -0.08309 -0.13682 -0.15029
74 2S -2.90638 1.67800 -3.02377 -4.80567 -1.42896
75 3S 0.08773 -0.05065 1.26342 0.95682 -1.37920
76 4PX 0.02797 -0.01329 0.02062 -0.01992 -0.03679
77 4PY -0.01329 0.01263 -0.01191 0.01150 0.02124
78 4PZ 0.00979 -0.00565 0.00299 0.02201 -0.00396
79 5PX -0.19089 -0.06025 0.75694 1.80480 0.84386
80 5PY -0.06025 -0.26046 -0.43702 -1.04200 -0.48720
81 5PZ 0.07435 -0.04292 0.17388 -0.51233 0.30215
82 6 H 1S 0.00000 -0.00366 -0.08309 -0.13682 0.15029
83 2S 0.00000 3.35600 -3.02377 -4.80567 1.42896
84 3S 0.00000 -0.10130 1.26342 0.95682 1.37920
85 4PX 0.00495 0.00000 0.00000 0.00000 0.00000
86 4PY 0.00000 0.03564 -0.02381 0.02300 -0.04249
87 4PZ 0.00000 0.01130 -0.00299 -0.02201 -0.00396
88 5PX -0.29524 0.00000 0.00000 0.00000 0.00000
89 5PY 0.00000 -0.15611 -0.87404 -2.08401 0.97440
90 5PZ 0.00000 0.08585 -0.17388 0.51233 0.30215
91 7 H 1S -0.00317 0.00183 -0.08309 -0.13682 0.15029
92 2S 2.90638 -1.67800 -3.02377 -4.80567 1.42896
93 3S -0.08773 0.05065 1.26342 0.95682 1.37920
94 4PX 0.02797 -0.01329 -0.02062 0.01992 -0.03679
95 4PY -0.01329 0.01263 0.01191 -0.01150 0.02124
96 4PZ 0.00979 -0.00565 -0.00299 -0.02201 -0.00396
97 5PX -0.19089 -0.06025 -0.75694 -1.80480 0.84386
98 5PY -0.06025 -0.26046 0.43702 1.04200 -0.48720
99 5PZ 0.07435 -0.04292 -0.17388 0.51233 0.30215
100 8 H 1S 0.00317 0.00183 -0.08309 -0.13682 0.15029
101 2S -2.90638 -1.67800 -3.02377 -4.80567 1.42896
102 3S 0.08773 0.05065 1.26342 0.95682 1.37920
103 4PX 0.02797 0.01329 0.02062 -0.01992 0.03679
104 4PY 0.01329 0.01263 0.01191 -0.01150 0.02124
105 4PZ -0.00979 -0.00565 -0.00299 -0.02201 -0.00396
106 5PX -0.19089 0.06025 0.75694 1.80480 -0.84386
107 5PY 0.06025 -0.26046 0.43702 1.04200 -0.48720
108 5PZ -0.07435 -0.04292 -0.17388 0.51233 0.30215
71 72 73 74 75
(EG)--V (EG)--V (A1G)--V (A1G)--V (EU)--V
Eigenvalues -- 0.76404 0.76404 0.79064 0.80995 0.81304
1 1 Si 1S 0.00000 0.00000 0.03793 0.03378 0.00000
2 2S 0.00000 0.00000 0.03095 0.03960 0.00000
3 3S 0.00000 0.00000 0.78792 0.70018 0.00000
4 4S 0.00000 0.00000 8.85725 2.08172 0.00000
5 5S 0.00000 0.00000 0.22498 0.40210 0.00000
6 6PX 0.15254 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.15254 0.00000 0.00000 -0.11739
8 6PZ 0.00000 0.00000 0.11295 -0.12417 0.00000
9 7PX -0.80067 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 -0.80067 0.00000 0.00000 0.62275
11 7PZ 0.00000 0.00000 -0.66171 0.87598 0.00000
12 8PX 7.23823 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 7.23823 0.00000 0.00000 -0.09145
14 8PZ 0.00000 0.00000 4.34814 -1.06944 0.00000
15 9PX 0.41818 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.41818 0.00000 0.00000 -0.14798
17 9PZ 0.00000 0.00000 -0.08946 -0.16195 0.00000
18 10D 0 0.00000 0.00000 -0.43613 -0.54144 0.00000
19 10D+1 0.58016 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.58016 0.00000 0.00000 0.22780
21 10D+2 0.00000 -0.39405 0.00000 0.00000 0.65065
22 10D-2 -0.39405 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.85073 0.27926 0.00000
24 11D+1 -2.23714 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 -2.23714 0.00000 0.00000 0.46440
26 11D+2 0.00000 -1.36988 0.00000 0.00000 2.37416
27 11D-2 -1.36988 0.00000 0.00000 0.00000 0.00000
28 2 Si 1S 0.00000 0.00000 0.03793 0.03378 0.00000
29 2S 0.00000 0.00000 0.03095 0.03960 0.00000
30 3S 0.00000 0.00000 0.78792 0.70018 0.00000
31 4S 0.00000 0.00000 8.85725 2.08172 0.00000
32 5S 0.00000 0.00000 0.22498 0.40210 0.00000
33 6PX -0.15254 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 -0.15254 0.00000 0.00000 -0.11739
35 6PZ 0.00000 0.00000 -0.11295 0.12417 0.00000
36 7PX 0.80067 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.80067 0.00000 0.00000 0.62275
38 7PZ 0.00000 0.00000 0.66171 -0.87598 0.00000
39 8PX -7.23823 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 -7.23823 0.00000 0.00000 -0.09145
41 8PZ 0.00000 0.00000 -4.34814 1.06944 0.00000
42 9PX -0.41818 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 -0.41818 0.00000 0.00000 -0.14798
44 9PZ 0.00000 0.00000 0.08946 0.16195 0.00000
45 10D 0 0.00000 0.00000 -0.43613 -0.54144 0.00000
46 10D+1 0.58016 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.58016 0.00000 0.00000 -0.22780
48 10D+2 0.00000 -0.39405 0.00000 0.00000 -0.65065
49 10D-2 -0.39405 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 -0.85073 0.27926 0.00000
51 11D+1 -2.23714 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 -2.23714 0.00000 0.00000 -0.46440
53 11D+2 0.00000 -1.36988 0.00000 0.00000 -2.37416
54 11D-2 -1.36988 0.00000 0.00000 0.00000 0.00000
55 3 H 1S 0.00000 0.11587 0.11445 -0.20272 -0.06717
56 2S 0.00000 -4.21372 -3.67507 -0.88358 1.24963
57 3S 0.00000 -0.04348 -0.15046 -0.15833 0.10127
58 4PX -0.00383 0.00000 0.00000 0.00000 0.00000
59 4PY 0.00000 0.06646 -0.00719 -0.02174 -0.04824
60 4PZ 0.00000 0.04302 -0.01847 -0.02092 -0.00450
61 5PX 0.04151 0.00000 0.00000 0.00000 0.00000
62 5PY 0.00000 0.05065 1.18494 0.58569 0.55176
63 5PZ 0.00000 1.00681 -0.17734 0.77128 -0.51305
64 4 H 1S -0.10035 -0.05793 0.11445 -0.20272 0.03359
65 2S 3.64919 2.10686 -3.67507 -0.88358 -0.62481
66 3S 0.03766 0.02174 -0.15046 -0.15833 -0.05063
67 4PX 0.04889 0.03044 0.00623 0.01882 -0.03786
68 4PY 0.03044 0.01374 0.00360 0.01087 0.01733
69 4PZ -0.03726 -0.02151 -0.01847 -0.02092 0.00225
70 5PX 0.04837 0.00396 -1.02618 -0.50723 0.93222
71 5PY 0.00396 0.04380 -0.59247 -0.29285 -1.06289
72 5PZ -0.87192 -0.50340 -0.17734 0.77128 0.25652
73 5 H 1S 0.10035 -0.05793 0.11445 -0.20272 0.03359
74 2S -3.64919 2.10686 -3.67507 -0.88358 -0.62481
75 3S -0.03766 0.02174 -0.15046 -0.15833 -0.05063
76 4PX 0.04889 -0.03044 -0.00623 -0.01882 0.03786
77 4PY -0.03044 0.01374 0.00360 0.01087 0.01733
78 4PZ 0.03726 -0.02151 -0.01847 -0.02092 0.00225
79 5PX 0.04837 -0.00396 1.02618 0.50723 -0.93222
80 5PY -0.00396 0.04380 -0.59247 -0.29285 -1.06289
81 5PZ 0.87192 -0.50340 -0.17734 0.77128 0.25652
82 6 H 1S 0.00000 0.11587 0.11445 -0.20272 0.06717
83 2S 0.00000 -4.21372 -3.67507 -0.88358 -1.24963
84 3S 0.00000 -0.04348 -0.15046 -0.15833 -0.10127
85 4PX 0.00383 0.00000 0.00000 0.00000 0.00000
86 4PY 0.00000 -0.06646 0.00719 0.02174 -0.04824
87 4PZ 0.00000 -0.04302 0.01847 0.02092 -0.00450
88 5PX -0.04151 0.00000 0.00000 0.00000 0.00000
89 5PY 0.00000 -0.05065 -1.18494 -0.58569 0.55176
90 5PZ 0.00000 -1.00681 0.17734 -0.77128 -0.51305
91 7 H 1S 0.10035 -0.05793 0.11445 -0.20272 -0.03359
92 2S -3.64919 2.10686 -3.67507 -0.88358 0.62481
93 3S -0.03766 0.02174 -0.15046 -0.15833 0.05063
94 4PX -0.04889 0.03044 0.00623 0.01882 0.03786
95 4PY 0.03044 -0.01374 -0.00360 -0.01087 0.01733
96 4PZ -0.03726 0.02151 0.01847 0.02092 0.00225
97 5PX -0.04837 0.00396 -1.02618 -0.50723 -0.93222
98 5PY 0.00396 -0.04380 0.59247 0.29285 -1.06289
99 5PZ -0.87192 0.50340 0.17734 -0.77128 0.25652
100 8 H 1S -0.10035 -0.05793 0.11445 -0.20272 -0.03359
101 2S 3.64919 2.10686 -3.67507 -0.88358 0.62481
102 3S 0.03766 0.02174 -0.15046 -0.15833 0.05063
103 4PX -0.04889 -0.03044 -0.00623 -0.01882 -0.03786
104 4PY -0.03044 -0.01374 -0.00360 -0.01087 0.01733
105 4PZ 0.03726 0.02151 0.01847 0.02092 0.00225
106 5PX -0.04837 -0.00396 1.02618 0.50723 0.93222
107 5PY -0.00396 -0.04380 0.59247 0.29285 -1.06289
108 5PZ 0.87192 0.50340 0.17734 -0.77128 0.25652
76 77 78 79 80
(EU)--V (EG)--V (EG)--V (A2U)--V (EG)--V
Eigenvalues -- 0.81304 0.90935 0.90935 0.96470 1.00149
1 1 Si 1S 0.00000 0.00000 0.00000 -0.04143 0.00000
2 2S 0.00000 0.00000 0.00000 -0.39928 0.00000
3 3S 0.00000 0.00000 0.00000 -1.53836 0.00000
4 4S 0.00000 0.00000 0.00000 21.61327 0.00000
5 5S 0.00000 0.00000 0.00000 -2.70627 0.00000
6 6PX -0.11739 -0.00094 0.00000 0.00000 -0.15304
7 6PY 0.00000 0.00000 -0.00094 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 -0.15710 0.00000
9 7PX 0.62275 -0.08548 0.00000 0.00000 1.11500
10 7PY 0.00000 0.00000 -0.08548 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 1.04742 0.00000
12 8PX -0.09145 4.90488 0.00000 0.00000 6.34206
13 8PY 0.00000 0.00000 4.90488 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.02928 0.00000
15 9PX -0.14798 0.57091 0.00000 0.00000 0.19585
16 9PY 0.00000 0.00000 0.57091 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 -0.61007 0.00000
18 10D 0 0.00000 0.00000 0.00000 -0.55099 0.00000
19 10D+1 0.22780 -0.58252 0.00000 0.00000 0.70122
20 10D-1 0.00000 0.00000 -0.58252 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.79419 0.00000 0.00000
22 10D-2 0.65065 -0.79419 0.00000 0.00000 -0.75742
23 11D 0 0.00000 0.00000 0.00000 0.58819 0.00000
24 11D+1 0.46440 -2.49328 0.00000 0.00000 -0.12149
25 11D-1 0.00000 0.00000 -2.49328 0.00000 0.00000
26 11D+2 0.00000 0.00000 -1.59858 0.00000 0.00000
27 11D-2 2.37416 -1.59858 0.00000 0.00000 -1.02131
28 2 Si 1S 0.00000 0.00000 0.00000 0.04143 0.00000
29 2S 0.00000 0.00000 0.00000 0.39928 0.00000
30 3S 0.00000 0.00000 0.00000 1.53836 0.00000
31 4S 0.00000 0.00000 0.00000 -21.61327 0.00000
32 5S 0.00000 0.00000 0.00000 2.70627 0.00000
33 6PX -0.11739 0.00094 0.00000 0.00000 0.15304
34 6PY 0.00000 0.00000 0.00094 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.00000 -0.15710 0.00000
36 7PX 0.62275 0.08548 0.00000 0.00000 -1.11500
37 7PY 0.00000 0.00000 0.08548 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.00000 1.04742 0.00000
39 8PX -0.09145 -4.90488 0.00000 0.00000 -6.34206
40 8PY 0.00000 0.00000 -4.90488 0.00000 0.00000
41 8PZ 0.00000 0.00000 0.00000 0.02928 0.00000
42 9PX -0.14798 -0.57091 0.00000 0.00000 -0.19585
43 9PY 0.00000 0.00000 -0.57091 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00000 -0.61007 0.00000
45 10D 0 0.00000 0.00000 0.00000 0.55099 0.00000
46 10D+1 -0.22780 -0.58252 0.00000 0.00000 0.70122
47 10D-1 0.00000 0.00000 -0.58252 0.00000 0.00000
48 10D+2 0.00000 0.00000 -0.79419 0.00000 0.00000
49 10D-2 -0.65065 -0.79419 0.00000 0.00000 -0.75742
50 11D 0 0.00000 0.00000 0.00000 -0.58819 0.00000
51 11D+1 -0.46440 -2.49328 0.00000 0.00000 -0.12149
52 11D-1 0.00000 0.00000 -2.49328 0.00000 0.00000
53 11D+2 0.00000 0.00000 -1.59858 0.00000 0.00000
54 11D-2 -2.37416 -1.59858 0.00000 0.00000 -1.02131
55 3 H 1S 0.00000 0.00000 -0.11897 0.28575 0.00000
56 2S 0.00000 0.00000 -2.80155 -6.18650 0.00000
57 3S 0.00000 0.00000 -0.52832 0.87290 0.00000
58 4PX 0.03919 -0.01758 0.00000 0.00000 0.00053
59 4PY 0.00000 0.00000 0.02405 0.00245 0.00000
60 4PZ 0.00000 0.00000 -0.03860 -0.00043 0.00000
61 5PX -1.60111 0.90681 0.00000 0.00000 -0.20800
62 5PY 0.00000 0.00000 0.02407 2.18747 0.00000
63 5PZ 0.00000 0.00000 1.70840 0.65358 0.00000
64 4 H 1S 0.05817 0.10303 0.05948 0.28575 -0.03353
65 2S -1.08221 2.42622 1.40078 -6.18650 5.71735
66 3S -0.08770 0.45754 0.26416 0.87290 0.71916
67 4PX -0.02638 0.01364 0.01802 -0.00212 -0.02357
68 4PY -0.03786 0.01802 -0.00717 -0.00123 -0.01391
69 4PZ 0.00390 0.03343 0.01930 -0.00043 -0.01544
70 5PX 0.01355 0.24476 -0.38223 -1.89441 1.48835
71 5PY 0.93222 -0.38223 0.68612 -1.09374 0.97939
72 5PZ 0.44431 -1.47952 -0.85420 0.65358 -0.89340
73 5 H 1S -0.05817 -0.10303 0.05948 0.28575 0.03353
74 2S 1.08221 -2.42622 1.40078 -6.18650 -5.71735
75 3S 0.08770 -0.45754 0.26416 0.87290 -0.71916
76 4PX -0.02638 0.01364 -0.01802 0.00212 -0.02357
77 4PY 0.03786 -0.01802 -0.00717 -0.00123 0.01391
78 4PZ -0.00390 -0.03343 0.01930 -0.00043 0.01544
79 5PX 0.01355 0.24476 0.38223 1.89441 1.48835
80 5PY -0.93222 0.38223 0.68612 -1.09374 -0.97939
81 5PZ -0.44431 1.47952 -0.85420 0.65358 0.89340
82 6 H 1S 0.00000 0.00000 -0.11897 -0.28575 0.00000
83 2S 0.00000 0.00000 -2.80155 6.18650 0.00000
84 3S 0.00000 0.00000 -0.52832 -0.87290 0.00000
85 4PX 0.03919 0.01758 0.00000 0.00000 -0.00053
86 4PY 0.00000 0.00000 -0.02405 0.00245 0.00000
87 4PZ 0.00000 0.00000 0.03860 -0.00043 0.00000
88 5PX -1.60111 -0.90681 0.00000 0.00000 0.20800
89 5PY 0.00000 0.00000 -0.02407 2.18747 0.00000
90 5PZ 0.00000 0.00000 -1.70840 0.65358 0.00000
91 7 H 1S 0.05817 -0.10303 0.05948 -0.28575 0.03353
92 2S -1.08221 -2.42622 1.40078 6.18650 -5.71735
93 3S -0.08770 -0.45754 0.26416 -0.87290 -0.71916
94 4PX -0.02638 -0.01364 0.01802 0.00212 0.02357
95 4PY 0.03786 0.01802 0.00717 -0.00123 -0.01391
96 4PZ -0.00390 0.03343 -0.01930 -0.00043 -0.01544
97 5PX 0.01355 -0.24476 -0.38223 1.89441 -1.48835
98 5PY -0.93222 -0.38223 -0.68612 -1.09374 0.97939
99 5PZ -0.44431 -1.47952 0.85420 0.65358 -0.89340
100 8 H 1S -0.05817 0.10303 0.05948 -0.28575 -0.03353
101 2S 1.08221 2.42622 1.40078 6.18650 5.71735
102 3S 0.08770 0.45754 0.26416 -0.87290 0.71916
103 4PX -0.02638 -0.01364 -0.01802 -0.00212 0.02357
104 4PY -0.03786 -0.01802 0.00717 -0.00123 0.01391
105 4PZ 0.00390 -0.03343 -0.01930 -0.00043 0.01544
106 5PX 0.01355 -0.24476 0.38223 -1.89441 -1.48835
107 5PY 0.93222 0.38223 -0.68612 -1.09374 -0.97939
108 5PZ 0.44431 1.47952 0.85420 0.65358 0.89340
81 82 83 84 85
(EG)--V (EU)--V (EU)--V (A2U)--V (A2U)--V
Eigenvalues -- 1.00149 1.00751 1.00751 1.19268 1.27885
1 1 Si 1S 0.00000 0.00000 0.00000 0.01977 0.07970
2 2S 0.00000 0.00000 0.00000 0.09615 0.83296
3 3S 0.00000 0.00000 0.00000 0.58475 3.15551
4 4S 0.00000 0.00000 0.00000 5.47534 -12.14444
5 5S 0.00000 0.00000 0.00000 -1.46539 -6.47042
6 6PX 0.00000 -0.15920 0.00000 0.00000 0.00000
7 6PY 0.15304 0.00000 0.15920 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.10906 -0.02801
9 7PX 0.00000 1.11350 0.00000 0.00000 0.00000
10 7PY -1.11500 0.00000 -1.11350 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 -0.40183 -0.09823
12 8PX 0.00000 4.58278 0.00000 0.00000 0.00000
13 8PY -6.34206 0.00000 -4.58278 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 5.64706 14.06643
15 9PX 0.00000 0.47082 0.00000 0.00000 0.00000
16 9PY -0.19585 0.00000 -0.47082 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.25075 1.29782
18 10D 0 0.00000 0.00000 0.00000 0.59097 -1.08558
19 10D+1 0.00000 0.58004 0.00000 0.00000 0.00000
20 10D-1 -0.70122 0.00000 -0.58004 0.00000 0.00000
21 10D+2 0.75742 0.00000 0.84342 0.00000 0.00000
22 10D-2 0.00000 -0.84342 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -1.41857 -3.15674
24 11D+1 0.00000 0.47176 0.00000 0.00000 0.00000
25 11D-1 0.12149 0.00000 -0.47176 0.00000 0.00000
26 11D+2 1.02131 0.00000 1.35695 0.00000 0.00000
27 11D-2 0.00000 -1.35695 0.00000 0.00000 0.00000
28 2 Si 1S 0.00000 0.00000 0.00000 -0.01977 -0.07970
29 2S 0.00000 0.00000 0.00000 -0.09615 -0.83296
30 3S 0.00000 0.00000 0.00000 -0.58475 -3.15551
31 4S 0.00000 0.00000 0.00000 -5.47534 12.14444
32 5S 0.00000 0.00000 0.00000 1.46539 6.47042
33 6PX 0.00000 -0.15920 0.00000 0.00000 0.00000
34 6PY -0.15304 0.00000 0.15920 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.00000 0.10906 -0.02801
36 7PX 0.00000 1.11350 0.00000 0.00000 0.00000
37 7PY 1.11500 0.00000 -1.11350 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.00000 -0.40183 -0.09823
39 8PX 0.00000 4.58278 0.00000 0.00000 0.00000
40 8PY 6.34206 0.00000 -4.58278 0.00000 0.00000
41 8PZ 0.00000 0.00000 0.00000 5.64706 14.06643
42 9PX 0.00000 0.47082 0.00000 0.00000 0.00000
43 9PY 0.19585 0.00000 -0.47082 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00000 0.25075 1.29782
45 10D 0 0.00000 0.00000 0.00000 -0.59097 1.08558
46 10D+1 0.00000 -0.58004 0.00000 0.00000 0.00000
47 10D-1 -0.70122 0.00000 0.58004 0.00000 0.00000
48 10D+2 0.75742 0.00000 -0.84342 0.00000 0.00000
49 10D-2 0.00000 0.84342 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 1.41857 3.15674
51 11D+1 0.00000 -0.47176 0.00000 0.00000 0.00000
52 11D-1 0.12149 0.00000 0.47176 0.00000 0.00000
53 11D+2 1.02131 0.00000 -1.35695 0.00000 0.00000
54 11D-2 0.00000 1.35695 0.00000 0.00000 0.00000
55 3 H 1S -0.03871 0.00000 -0.00572 0.63789 0.06439
56 2S 6.60182 0.00000 6.14094 -4.09550 -1.54329
57 3S 0.83042 0.00000 1.33930 0.04261 -0.00255
58 4PX 0.00000 -0.00793 0.00000 0.00000 0.00000
59 4PY 0.03161 0.00000 0.03891 0.01063 -0.04537
60 4PZ -0.01783 0.00000 0.02392 0.00990 0.00463
61 5PX 0.00000 0.06234 0.00000 0.00000 0.00000
62 5PY -2.05379 0.00000 -1.88477 1.16128 0.53533
63 5PZ -1.03161 0.00000 -1.06778 0.03085 -0.49236
64 4 H 1S 0.01936 -0.00496 0.00286 0.63789 0.06439
65 2S -3.30091 5.31821 -3.07047 -4.09550 -1.54329
66 3S -0.41521 1.15987 -0.66965 0.04261 -0.00255
67 4PX 0.01391 -0.03117 0.01341 -0.00920 0.03929
68 4PY 0.00751 -0.01341 0.01568 -0.00531 0.02268
69 4PZ 0.00891 0.02072 -0.01196 0.00990 0.00463
70 5PX -0.97939 1.42916 -0.78913 -1.00570 -0.46361
71 5PY -0.35745 0.78913 -0.51795 -0.58064 -0.26767
72 5PZ 0.51581 -0.92473 0.53389 0.03085 -0.49236
73 5 H 1S 0.01936 0.00496 0.00286 0.63789 0.06439
74 2S -3.30091 -5.31821 -3.07047 -4.09550 -1.54329
75 3S -0.41521 -1.15987 -0.66965 0.04261 -0.00255
76 4PX -0.01391 -0.03117 -0.01341 0.00920 -0.03929
77 4PY 0.00751 0.01341 0.01568 -0.00531 0.02268
78 4PZ 0.00891 -0.02072 -0.01196 0.00990 0.00463
79 5PX 0.97939 1.42916 0.78913 1.00570 0.46361
80 5PY -0.35745 -0.78913 -0.51795 -0.58064 -0.26767
81 5PZ 0.51581 0.92473 0.53389 0.03085 -0.49236
82 6 H 1S -0.03871 0.00000 0.00572 -0.63789 -0.06439
83 2S 6.60182 0.00000 -6.14094 4.09550 1.54329
84 3S 0.83042 0.00000 -1.33930 -0.04261 0.00255
85 4PX 0.00000 -0.00793 0.00000 0.00000 0.00000
86 4PY -0.03161 0.00000 0.03891 0.01063 -0.04537
87 4PZ 0.01783 0.00000 0.02392 0.00990 0.00463
88 5PX 0.00000 0.06234 0.00000 0.00000 0.00000
89 5PY 2.05379 0.00000 -1.88477 1.16128 0.53533
90 5PZ 1.03161 0.00000 -1.06778 0.03085 -0.49236
91 7 H 1S 0.01936 -0.00496 -0.00286 -0.63789 -0.06439
92 2S -3.30091 5.31821 3.07047 4.09550 1.54329
93 3S -0.41521 1.15987 0.66965 -0.04261 0.00255
94 4PX 0.01391 -0.03117 -0.01341 0.00920 -0.03929
95 4PY -0.00751 0.01341 0.01568 -0.00531 0.02268
96 4PZ -0.00891 -0.02072 -0.01196 0.00990 0.00463
97 5PX -0.97939 1.42916 0.78913 1.00570 0.46361
98 5PY 0.35745 -0.78913 -0.51795 -0.58064 -0.26767
99 5PZ -0.51581 0.92473 0.53389 0.03085 -0.49236
100 8 H 1S 0.01936 0.00496 -0.00286 -0.63789 -0.06439
101 2S -3.30091 -5.31821 3.07047 4.09550 1.54329
102 3S -0.41521 -1.15987 0.66965 -0.04261 0.00255
103 4PX -0.01391 -0.03117 0.01341 -0.00920 0.03929
104 4PY -0.00751 -0.01341 0.01568 -0.00531 0.02268
105 4PZ -0.00891 0.02072 -0.01196 0.00990 0.00463
106 5PX 0.97939 1.42916 -0.78913 -1.00570 -0.46361
107 5PY 0.35745 0.78913 -0.51795 -0.58064 -0.26767
108 5PZ -0.51581 -0.92473 0.53389 0.03085 -0.49236
86 87 88 89 90
(EG)--V (EG)--V (A1G)--V (EU)--V (EU)--V
Eigenvalues -- 1.38495 1.38495 1.39882 1.44394 1.44394
1 1 Si 1S 0.00000 0.00000 -0.02273 0.00000 0.00000
2 2S 0.00000 0.00000 -0.20810 0.00000 0.00000
3 3S 0.00000 0.00000 -0.81443 0.00000 0.00000
4 4S 0.00000 0.00000 25.70236 0.00000 0.00000
5 5S 0.00000 0.00000 -2.44120 0.00000 0.00000
6 6PX 0.01790 0.00000 0.00000 0.02270 0.00000
7 6PY 0.00000 -0.01790 0.00000 0.00000 -0.02270
8 6PZ 0.00000 0.00000 -0.07411 0.00000 0.00000
9 7PX 0.21318 0.00000 0.00000 0.24235 0.00000
10 7PY 0.00000 -0.21318 0.00000 0.00000 -0.24235
11 7PZ 0.00000 0.00000 0.83529 0.00000 0.00000
12 8PX 8.11153 0.00000 0.00000 6.30134 0.00000
13 8PY 0.00000 -8.11153 0.00000 0.00000 -6.30134
14 8PZ 0.00000 0.00000 6.26080 0.00000 0.00000
15 9PX 0.65805 0.00000 0.00000 0.57843 0.00000
16 9PY 0.00000 -0.65805 0.00000 0.00000 -0.57843
17 9PZ 0.00000 0.00000 -0.00125 0.00000 0.00000
18 10D 0 0.00000 0.00000 -0.22704 0.00000 0.00000
19 10D+1 -0.27568 0.00000 0.00000 0.08180 0.00000
20 10D-1 0.00000 0.27568 0.00000 0.00000 -0.08180
21 10D+2 0.00000 -0.01288 0.00000 0.00000 -0.11632
22 10D-2 0.01288 0.00000 0.00000 0.11632 0.00000
23 11D 0 0.00000 0.00000 -2.15567 0.00000 0.00000
24 11D+1 -0.06850 0.00000 0.00000 1.39823 0.00000
25 11D-1 0.00000 0.06850 0.00000 0.00000 -1.39823
26 11D+2 0.00000 2.02344 0.00000 0.00000 2.40833
27 11D-2 -2.02344 0.00000 0.00000 -2.40833 0.00000
28 2 Si 1S 0.00000 0.00000 -0.02273 0.00000 0.00000
29 2S 0.00000 0.00000 -0.20810 0.00000 0.00000
30 3S 0.00000 0.00000 -0.81443 0.00000 0.00000
31 4S 0.00000 0.00000 25.70236 0.00000 0.00000
32 5S 0.00000 0.00000 -2.44120 0.00000 0.00000
33 6PX -0.01790 0.00000 0.00000 0.02270 0.00000
34 6PY 0.00000 0.01790 0.00000 0.00000 -0.02270
35 6PZ 0.00000 0.00000 0.07411 0.00000 0.00000
36 7PX -0.21318 0.00000 0.00000 0.24235 0.00000
37 7PY 0.00000 0.21318 0.00000 0.00000 -0.24235
38 7PZ 0.00000 0.00000 -0.83529 0.00000 0.00000
39 8PX -8.11153 0.00000 0.00000 6.30134 0.00000
40 8PY 0.00000 8.11153 0.00000 0.00000 -6.30134
41 8PZ 0.00000 0.00000 -6.26080 0.00000 0.00000
42 9PX -0.65805 0.00000 0.00000 0.57843 0.00000
43 9PY 0.00000 0.65805 0.00000 0.00000 -0.57843
44 9PZ 0.00000 0.00000 0.00125 0.00000 0.00000
45 10D 0 0.00000 0.00000 -0.22704 0.00000 0.00000
46 10D+1 -0.27568 0.00000 0.00000 -0.08180 0.00000
47 10D-1 0.00000 0.27568 0.00000 0.00000 0.08180
48 10D+2 0.00000 -0.01288 0.00000 0.00000 0.11632
49 10D-2 0.01288 0.00000 0.00000 -0.11632 0.00000
50 11D 0 0.00000 0.00000 -2.15567 0.00000 0.00000
51 11D+1 -0.06850 0.00000 0.00000 -1.39823 0.00000
52 11D-1 0.00000 0.06850 0.00000 0.00000 1.39823
53 11D+2 0.00000 2.02344 0.00000 0.00000 -2.40833
54 11D-2 -2.02344 0.00000 0.00000 2.40833 0.00000
55 3 H 1S 0.00000 -1.13720 0.73558 0.00000 -1.14738
56 2S 0.00000 8.21677 -9.63081 0.00000 8.16322
57 3S 0.00000 1.00059 0.40715 0.00000 1.24382
58 4PX 0.02658 0.00000 0.00000 0.05035 0.00000
59 4PY 0.00000 -0.05746 -0.00892 0.00000 -0.07297
60 4PZ 0.00000 0.01201 0.02915 0.00000 -0.03343
61 5PX -0.10109 0.00000 0.00000 -0.14916 0.00000
62 5PY 0.00000 -1.39461 2.96877 0.00000 -1.51016
63 5PZ 0.00000 -1.25962 0.84624 0.00000 -0.67864
64 4 H 1S -0.98484 0.56860 0.73558 -0.99366 0.57369
65 2S 7.11593 -4.10838 -9.63081 7.06956 -4.08161
66 3S 0.86654 -0.50030 0.40715 1.07718 -0.62191
67 4PX 0.04974 -0.01337 0.00772 0.06731 -0.00979
68 4PY 0.01337 -0.03430 0.00446 0.00979 -0.05600
69 4PZ 0.01040 -0.00601 0.02915 -0.02895 0.01672
70 5PX 1.02068 -0.64765 -2.57103 1.09533 -0.71851
71 5PY 0.64765 -0.27283 -1.48439 0.71851 -0.26567
72 5PZ -1.09087 0.62981 0.84624 -0.58772 0.33932
73 5 H 1S 0.98484 0.56860 0.73558 0.99366 0.57369
74 2S -7.11593 -4.10838 -9.63081 -7.06956 -4.08161
75 3S -0.86654 -0.50030 0.40715 -1.07718 -0.62191
76 4PX 0.04974 0.01337 -0.00772 0.06731 0.00979
77 4PY -0.01337 -0.03430 0.00446 -0.00979 -0.05600
78 4PZ -0.01040 -0.00601 0.02915 0.02895 0.01672
79 5PX 1.02068 0.64765 2.57103 1.09533 0.71851
80 5PY -0.64765 -0.27283 -1.48439 -0.71851 -0.26567
81 5PZ 1.09087 0.62981 0.84624 0.58772 0.33932
82 6 H 1S 0.00000 -1.13720 0.73558 0.00000 1.14738
83 2S 0.00000 8.21677 -9.63081 0.00000 -8.16322
84 3S 0.00000 1.00059 0.40715 0.00000 -1.24382
85 4PX -0.02658 0.00000 0.00000 0.05035 0.00000
86 4PY 0.00000 0.05746 0.00892 0.00000 -0.07297
87 4PZ 0.00000 -0.01201 -0.02915 0.00000 -0.03343
88 5PX 0.10109 0.00000 0.00000 -0.14916 0.00000
89 5PY 0.00000 1.39461 -2.96877 0.00000 -1.51016
90 5PZ 0.00000 1.25962 -0.84624 0.00000 -0.67864
91 7 H 1S 0.98484 0.56860 0.73558 -0.99366 -0.57369
92 2S -7.11593 -4.10838 -9.63081 7.06956 4.08161
93 3S -0.86654 -0.50030 0.40715 1.07718 0.62191
94 4PX -0.04974 -0.01337 0.00772 0.06731 0.00979
95 4PY 0.01337 0.03430 -0.00446 -0.00979 -0.05600
96 4PZ 0.01040 0.00601 -0.02915 0.02895 0.01672
97 5PX -1.02068 -0.64765 -2.57103 1.09533 0.71851
98 5PY 0.64765 0.27283 1.48439 -0.71851 -0.26567
99 5PZ -1.09087 -0.62981 -0.84624 0.58772 0.33932
100 8 H 1S -0.98484 0.56860 0.73558 0.99366 -0.57369
101 2S 7.11593 -4.10838 -9.63081 -7.06956 4.08161
102 3S 0.86654 -0.50030 0.40715 -1.07718 0.62191
103 4PX -0.04974 0.01337 -0.00772 0.06731 -0.00979
104 4PY -0.01337 0.03430 -0.00446 0.00979 -0.05600
105 4PZ -0.01040 0.00601 -0.02915 -0.02895 0.01672
106 5PX -1.02068 0.64765 2.57103 1.09533 -0.71851
107 5PY -0.64765 0.27283 1.48439 0.71851 -0.26567
108 5PZ 1.09087 -0.62981 -0.84624 -0.58772 0.33932
91 92 93 94 95
(A1U)--V (A2G)--V (EG)--V (EG)--V (EU)--V
Eigenvalues -- 1.77247 1.80640 1.90975 1.90975 1.91054
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 0.00000 0.01468 -0.00644
7 6PY 0.00000 0.00000 0.01468 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 -0.01250 -0.01254
10 7PY 0.00000 0.00000 -0.01250 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 1.37067 -0.19662
13 8PY 0.00000 0.00000 1.37067 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.10178 -0.14674
16 9PY 0.00000 0.00000 0.10178 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 0.25055 -0.16405
20 10D-1 0.00000 0.00000 0.25055 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.19037 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 -0.19037 0.09191
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.35960 0.48680
25 11D-1 0.00000 0.00000 -0.35960 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.00384 0.00000 0.00000
27 11D-2 0.00000 0.00000 0.00000 -0.00384 -0.45413
28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
30 3S 0.00000 0.00000 0.00000 0.00000 0.00000
31 4S 0.00000 0.00000 0.00000 0.00000 0.00000
32 5S 0.00000 0.00000 0.00000 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 -0.01468 -0.00644
34 6PY 0.00000 0.00000 -0.01468 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.01250 -0.01254
37 7PY 0.00000 0.00000 0.01250 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 -1.37067 -0.19662
40 8PY 0.00000 0.00000 -1.37067 0.00000 0.00000
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 -0.10178 -0.14674
43 9PY 0.00000 0.00000 -0.10178 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.25055 0.16405
47 10D-1 0.00000 0.00000 0.25055 0.00000 0.00000
48 10D+2 0.00000 0.00000 -0.19037 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 -0.19037 -0.09191
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 -0.35960 -0.48680
52 11D-1 0.00000 0.00000 -0.35960 0.00000 0.00000
53 11D+2 0.00000 0.00000 -0.00384 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 -0.00384 0.45413
55 3 H 1S 0.00000 0.00000 -0.10233 0.00000 0.00000
56 2S 0.00000 0.00000 -0.63251 0.00000 0.00000
57 3S 0.00000 0.00000 -0.08948 0.00000 0.00000
58 4PX 0.46988 0.47633 0.00000 0.44303 -0.29929
59 4PY 0.00000 0.00000 0.21303 0.00000 0.00000
60 4PZ 0.00000 0.00000 -0.48373 0.00000 0.00000
61 5PX -0.32247 -0.36633 0.00000 -0.40478 0.40113
62 5PY 0.00000 0.00000 0.01061 0.00000 0.00000
63 5PZ 0.00000 0.00000 0.48132 0.00000 0.00000
64 4 H 1S 0.00000 0.00000 0.05116 0.08862 -0.04425
65 2S 0.00000 0.00000 0.31625 0.54777 0.15770
66 3S 0.00000 0.00000 0.04474 0.07749 -0.20208
67 4PX -0.23494 -0.23817 -0.09959 0.27053 -0.25892
68 4PY 0.40692 0.41252 0.38553 -0.09959 0.02331
69 4PZ 0.00000 0.00000 0.24187 0.41893 -0.51193
70 5PX 0.16123 0.18317 0.17987 -0.09324 0.20384
71 5PY -0.27926 -0.31726 -0.30093 0.17987 -0.11391
72 5PZ 0.00000 0.00000 -0.24066 -0.41684 0.61785
73 5 H 1S 0.00000 0.00000 0.05116 -0.08862 0.04425
74 2S 0.00000 0.00000 0.31625 -0.54777 -0.15770
75 3S 0.00000 0.00000 0.04474 -0.07749 0.20208
76 4PX -0.23494 -0.23817 0.09959 0.27053 -0.25892
77 4PY -0.40692 -0.41252 0.38553 0.09959 -0.02331
78 4PZ 0.00000 0.00000 0.24187 -0.41893 0.51193
79 5PX 0.16123 0.18317 -0.17987 -0.09324 0.20384
80 5PY 0.27926 0.31726 -0.30093 -0.17987 0.11391
81 5PZ 0.00000 0.00000 -0.24066 0.41684 -0.61785
82 6 H 1S 0.00000 0.00000 -0.10233 0.00000 0.00000
83 2S 0.00000 0.00000 -0.63251 0.00000 0.00000
84 3S 0.00000 0.00000 -0.08948 0.00000 0.00000
85 4PX 0.46988 -0.47633 0.00000 -0.44303 -0.29929
86 4PY 0.00000 0.00000 -0.21303 0.00000 0.00000
87 4PZ 0.00000 0.00000 0.48373 0.00000 0.00000
88 5PX -0.32247 0.36633 0.00000 0.40478 0.40113
89 5PY 0.00000 0.00000 -0.01061 0.00000 0.00000
90 5PZ 0.00000 0.00000 -0.48132 0.00000 0.00000
91 7 H 1S 0.00000 0.00000 0.05116 -0.08862 -0.04425
92 2S 0.00000 0.00000 0.31625 -0.54777 0.15770
93 3S 0.00000 0.00000 0.04474 -0.07749 -0.20208
94 4PX -0.23494 0.23817 -0.09959 -0.27053 -0.25892
95 4PY -0.40692 0.41252 -0.38553 -0.09959 -0.02331
96 4PZ 0.00000 0.00000 -0.24187 0.41893 0.51193
97 5PX 0.16123 -0.18317 0.17987 0.09324 0.20384
98 5PY 0.27926 -0.31726 0.30093 0.17987 0.11391
99 5PZ 0.00000 0.00000 0.24066 -0.41684 -0.61785
100 8 H 1S 0.00000 0.00000 0.05116 0.08862 0.04425
101 2S 0.00000 0.00000 0.31625 0.54777 -0.15770
102 3S 0.00000 0.00000 0.04474 0.07749 0.20208
103 4PX -0.23494 0.23817 0.09959 -0.27053 -0.25892
104 4PY 0.40692 -0.41252 -0.38553 0.09959 0.02331
105 4PZ 0.00000 0.00000 -0.24187 -0.41893 -0.51193
106 5PX 0.16123 -0.18317 -0.17987 0.09324 0.20384
107 5PY -0.27926 0.31726 0.30093 -0.17987 -0.11391
108 5PZ 0.00000 0.00000 0.24066 0.41684 0.61785
96 97 98 99 100
(EU)--V (A2U)--V (A1G)--V (EG)--V (EG)--V
Eigenvalues -- 1.91054 2.00863 2.02243 2.12598 2.12598
1 1 Si 1S 0.00000 -0.00414 0.01317 0.00000 0.00000
2 2S 0.00000 -0.05471 -0.00561 0.00000 0.00000
3 3S 0.00000 -0.18346 0.26275 0.00000 0.00000
4 4S 0.00000 1.92945 0.26320 0.00000 0.00000
5 5S 0.00000 0.52904 -0.37373 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.04161
7 6PY 0.00644 0.00000 0.00000 -0.04161 0.00000
8 6PZ 0.00000 0.01063 0.04068 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.28865
10 7PY 0.01254 0.00000 0.00000 0.28865 0.00000
11 7PZ 0.00000 0.06573 -0.23000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.51870
13 8PY 0.19662 0.00000 0.00000 -0.51870 0.00000
14 8PZ 0.00000 0.53034 1.11238 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.60994
16 9PY 0.14674 0.00000 0.00000 -0.60994 0.00000
17 9PZ 0.00000 -0.18925 -0.02550 0.00000 0.00000
18 10D 0 0.00000 -0.27487 -0.23494 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05667
20 10D-1 0.16405 0.00000 0.00000 -0.05667 0.00000
21 10D+2 -0.09191 0.00000 0.00000 -0.34255 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.34255
23 11D 0 0.00000 0.36377 0.33590 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.04647
25 11D-1 -0.48680 0.00000 0.00000 1.04647 0.00000
26 11D+2 0.45413 0.00000 0.00000 0.77414 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.77414
28 2 Si 1S 0.00000 0.00414 0.01317 0.00000 0.00000
29 2S 0.00000 0.05471 -0.00561 0.00000 0.00000
30 3S 0.00000 0.18346 0.26275 0.00000 0.00000
31 4S 0.00000 -1.92945 0.26320 0.00000 0.00000
32 5S 0.00000 -0.52904 -0.37373 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 0.00000 0.04161
34 6PY 0.00644 0.00000 0.00000 0.04161 0.00000
35 6PZ 0.00000 0.01063 -0.04068 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.00000 -0.28865
37 7PY 0.01254 0.00000 0.00000 -0.28865 0.00000
38 7PZ 0.00000 0.06573 0.23000 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.00000 0.51870
40 8PY 0.19662 0.00000 0.00000 0.51870 0.00000
41 8PZ 0.00000 0.53034 -1.11238 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00000 0.60994
43 9PY 0.14674 0.00000 0.00000 0.60994 0.00000
44 9PZ 0.00000 -0.18925 0.02550 0.00000 0.00000
45 10D 0 0.00000 0.27487 -0.23494 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05667
47 10D-1 -0.16405 0.00000 0.00000 -0.05667 0.00000
48 10D+2 0.09191 0.00000 0.00000 -0.34255 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 -0.34255
50 11D 0 0.00000 -0.36377 0.33590 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00000 1.04647
52 11D-1 0.48680 0.00000 0.00000 1.04647 0.00000
53 11D+2 -0.45413 0.00000 0.00000 0.77414 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.77414
55 3 H 1S -0.05109 -0.00414 -0.08646 -0.15675 0.00000
56 2S 0.18210 -0.62648 -0.07017 0.17510 0.00000
57 3S -0.23334 0.03943 0.09987 0.58590 0.00000
58 4PX 0.00000 0.00000 0.00000 0.00000 0.54385
59 4PY 0.24546 -0.13556 -0.04602 0.10875 0.00000
60 4PZ -0.59113 0.48620 0.50848 0.52378 0.00000
61 5PX 0.00000 0.00000 0.00000 0.00000 -0.72737
62 5PY -0.13808 0.30886 0.18312 0.12642 0.00000
63 5PZ 0.71344 -0.35429 -0.57741 -0.65978 0.00000
64 4 H 1S 0.02555 -0.00414 -0.08646 0.07837 0.13575
65 2S -0.09105 -0.62648 -0.07017 -0.08755 -0.15164
66 3S 0.11667 0.03943 0.09987 -0.29295 -0.50740
67 4PX -0.02331 0.11740 0.03986 -0.18840 0.21753
68 4PY 0.28583 0.06778 0.02301 0.43508 -0.18840
69 4PZ 0.29556 0.48620 0.50848 -0.26189 -0.45361
70 5PX 0.11391 -0.26748 -0.15859 0.36970 -0.08703
71 5PY -0.33537 -0.15443 -0.09156 -0.51392 0.36970
72 5PZ -0.35672 -0.35429 -0.57741 0.32989 0.57138
73 5 H 1S 0.02555 -0.00414 -0.08646 0.07837 -0.13575
74 2S -0.09105 -0.62648 -0.07017 -0.08755 0.15164
75 3S 0.11667 0.03943 0.09987 -0.29295 0.50740
76 4PX 0.02331 -0.11740 -0.03986 0.18840 0.21753
77 4PY 0.28583 0.06778 0.02301 0.43508 0.18840
78 4PZ 0.29556 0.48620 0.50848 -0.26189 0.45361
79 5PX -0.11391 0.26748 0.15859 -0.36970 -0.08703
80 5PY -0.33537 -0.15443 -0.09156 -0.51392 -0.36970
81 5PZ -0.35672 -0.35429 -0.57741 0.32989 -0.57138
82 6 H 1S 0.05109 0.00414 -0.08646 -0.15675 0.00000
83 2S -0.18210 0.62648 -0.07017 0.17510 0.00000
84 3S 0.23334 -0.03943 0.09987 0.58590 0.00000
85 4PX 0.00000 0.00000 0.00000 0.00000 -0.54385
86 4PY 0.24546 -0.13556 0.04602 -0.10875 0.00000
87 4PZ -0.59113 0.48620 -0.50848 -0.52378 0.00000
88 5PX 0.00000 0.00000 0.00000 0.00000 0.72737
89 5PY -0.13808 0.30886 -0.18312 -0.12642 0.00000
90 5PZ 0.71344 -0.35429 0.57741 0.65978 0.00000
91 7 H 1S -0.02555 0.00414 -0.08646 0.07837 -0.13575
92 2S 0.09105 0.62648 -0.07017 -0.08755 0.15164
93 3S -0.11667 -0.03943 0.09987 -0.29295 0.50740
94 4PX 0.02331 -0.11740 0.03986 -0.18840 -0.21753
95 4PY 0.28583 0.06778 -0.02301 -0.43508 -0.18840
96 4PZ 0.29556 0.48620 -0.50848 0.26189 -0.45361
97 5PX -0.11391 0.26748 -0.15859 0.36970 0.08703
98 5PY -0.33537 -0.15443 0.09156 0.51392 0.36970
99 5PZ -0.35672 -0.35429 0.57741 -0.32989 0.57138
100 8 H 1S -0.02555 0.00414 -0.08646 0.07837 0.13575
101 2S 0.09105 0.62648 -0.07017 -0.08755 -0.15164
102 3S -0.11667 -0.03943 0.09987 -0.29295 -0.50740
103 4PX -0.02331 0.11740 -0.03986 0.18840 -0.21753
104 4PY 0.28583 0.06778 -0.02301 -0.43508 0.18840
105 4PZ 0.29556 0.48620 -0.50848 0.26189 0.45361
106 5PX 0.11391 -0.26748 0.15859 -0.36970 0.08703
107 5PY -0.33537 -0.15443 0.09156 0.51392 -0.36970
108 5PZ -0.35672 -0.35429 0.57741 -0.32989 -0.57138
101 102 103 104 105
(EU)--V (EU)--V (A1G)--V (A2U)--V (EG)--V
Eigenvalues -- 2.13102 2.13102 2.17723 2.22855 2.28978
1 1 Si 1S 0.00000 0.00000 0.03310 -0.04231 0.00000
2 2S 0.00000 0.00000 -0.00647 -0.15616 0.00000
3 3S 0.00000 0.00000 0.68373 -1.17686 0.00000
4 4S 0.00000 0.00000 -0.62308 4.68296 0.00000
5 5S 0.00000 0.00000 1.01531 -0.26258 0.00000
6 6PX 0.00523 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00523 0.00000 0.00000 -0.13046
8 6PZ 0.00000 0.00000 -0.05298 0.07913 0.00000
9 7PX 0.00772 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00772 0.00000 0.00000 0.85119
11 7PZ 0.00000 0.00000 0.32901 -0.40203 0.00000
12 8PX -0.10272 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 -0.10272 0.00000 0.00000 3.46488
14 8PZ 0.00000 0.00000 -0.34954 -2.25609 0.00000
15 9PX -0.30390 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 -0.30390 0.00000 0.00000 0.11997
17 9PZ 0.00000 0.00000 0.03029 0.32515 0.00000
18 10D 0 0.00000 0.00000 -0.16476 0.52189 0.00000
19 10D+1 -0.09439 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 -0.09439 0.00000 0.00000 0.57536
21 10D+2 0.00000 -0.27160 0.00000 0.00000 -0.59063
22 10D-2 -0.27160 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.02708 0.41945 0.00000
24 11D+1 0.30230 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.30230 0.00000 0.00000 -0.77528
26 11D+2 0.00000 1.34832 0.00000 0.00000 -0.71388
27 11D-2 1.34832 0.00000 0.00000 0.00000 0.00000
28 2 Si 1S 0.00000 0.00000 0.03310 0.04231 0.00000
29 2S 0.00000 0.00000 -0.00647 0.15616 0.00000
30 3S 0.00000 0.00000 0.68373 1.17686 0.00000
31 4S 0.00000 0.00000 -0.62308 -4.68296 0.00000
32 5S 0.00000 0.00000 1.01531 0.26258 0.00000
33 6PX 0.00523 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00523 0.00000 0.00000 0.13046
35 6PZ 0.00000 0.00000 0.05298 0.07913 0.00000
36 7PX 0.00772 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00772 0.00000 0.00000 -0.85119
38 7PZ 0.00000 0.00000 -0.32901 -0.40203 0.00000
39 8PX -0.10272 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 -0.10272 0.00000 0.00000 -3.46488
41 8PZ 0.00000 0.00000 0.34954 -2.25609 0.00000
42 9PX -0.30390 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 -0.30390 0.00000 0.00000 -0.11997
44 9PZ 0.00000 0.00000 -0.03029 0.32515 0.00000
45 10D 0 0.00000 0.00000 -0.16476 -0.52189 0.00000
46 10D+1 0.09439 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.09439 0.00000 0.00000 0.57536
48 10D+2 0.00000 0.27160 0.00000 0.00000 -0.59063
49 10D-2 0.27160 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 -0.02708 -0.41945 0.00000
51 11D+1 -0.30230 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 -0.30230 0.00000 0.00000 -0.77528
53 11D+2 0.00000 -1.34832 0.00000 0.00000 -0.71388
54 11D-2 -1.34832 0.00000 0.00000 0.00000 0.00000
55 3 H 1S 0.00000 -0.15464 -0.04981 0.12532 -0.27657
56 2S 0.00000 0.93554 -0.23150 -0.21195 -2.99004
57 3S 0.00000 0.49638 -0.18887 -0.21597 0.01903
58 4PX 0.67379 0.00000 0.00000 0.00000 0.00000
59 4PY 0.00000 -0.08693 0.53510 -0.52570 0.82325
60 4PZ 0.00000 0.30892 0.05886 -0.17374 0.12393
61 5PX -0.90301 0.00000 0.00000 0.00000 0.00000
62 5PY 0.00000 0.06156 -0.18000 0.29262 0.35882
63 5PZ 0.00000 -0.42607 0.14816 0.26002 0.66997
64 4 H 1S 0.13393 0.07732 -0.04981 0.12532 0.13828
65 2S -0.81020 -0.46777 -0.23150 -0.21195 1.49502
66 3S -0.42988 -0.24819 -0.18887 -0.21597 -0.00951
67 4PX 0.10325 -0.32940 -0.46341 0.45527 0.44133
68 4PY -0.32940 0.48361 -0.26755 0.26285 0.05883
69 4PZ -0.26753 -0.15446 0.05886 -0.17374 -0.06197
70 5PX -0.17958 0.41767 0.15588 -0.25342 0.11664
71 5PY 0.41767 -0.66187 0.09000 -0.14631 0.15680
72 5PZ 0.36898 0.21303 0.14816 0.26002 -0.33498
73 5 H 1S -0.13393 0.07732 -0.04981 0.12532 0.13828
74 2S 0.81020 -0.46777 -0.23150 -0.21195 1.49502
75 3S 0.42988 -0.24819 -0.18887 -0.21597 -0.00951
76 4PX 0.10325 0.32940 0.46341 -0.45527 -0.44133
77 4PY 0.32940 0.48361 -0.26755 0.26285 0.05883
78 4PZ 0.26753 -0.15446 0.05886 -0.17374 -0.06197
79 5PX -0.17958 -0.41767 -0.15588 0.25342 -0.11664
80 5PY -0.41767 -0.66187 0.09000 -0.14631 0.15680
81 5PZ -0.36898 0.21303 0.14816 0.26002 -0.33498
82 6 H 1S 0.00000 0.15464 -0.04981 -0.12532 -0.27657
83 2S 0.00000 -0.93554 -0.23150 0.21195 -2.99004
84 3S 0.00000 -0.49638 -0.18887 0.21597 0.01903
85 4PX 0.67379 0.00000 0.00000 0.00000 0.00000
86 4PY 0.00000 -0.08693 -0.53510 -0.52570 -0.82325
87 4PZ 0.00000 0.30892 -0.05886 -0.17374 -0.12393
88 5PX -0.90301 0.00000 0.00000 0.00000 0.00000
89 5PY 0.00000 0.06156 0.18000 0.29262 -0.35882
90 5PZ 0.00000 -0.42607 -0.14816 0.26002 -0.66997
91 7 H 1S 0.13393 -0.07732 -0.04981 -0.12532 0.13828
92 2S -0.81020 0.46777 -0.23150 0.21195 1.49502
93 3S -0.42988 0.24819 -0.18887 0.21597 -0.00951
94 4PX 0.10325 0.32940 -0.46341 -0.45527 0.44133
95 4PY 0.32940 0.48361 0.26755 0.26285 -0.05883
96 4PZ 0.26753 -0.15446 -0.05886 -0.17374 0.06197
97 5PX -0.17958 -0.41767 0.15588 0.25342 0.11664
98 5PY -0.41767 -0.66187 -0.09000 -0.14631 -0.15680
99 5PZ -0.36898 0.21303 -0.14816 0.26002 0.33498
100 8 H 1S -0.13393 -0.07732 -0.04981 -0.12532 0.13828
101 2S 0.81020 0.46777 -0.23150 0.21195 1.49502
102 3S 0.42988 0.24819 -0.18887 0.21597 -0.00951
103 4PX 0.10325 -0.32940 0.46341 0.45527 -0.44133
104 4PY -0.32940 0.48361 0.26755 0.26285 -0.05883
105 4PZ -0.26753 -0.15446 -0.05886 -0.17374 0.06197
106 5PX -0.17958 0.41767 -0.15588 -0.25342 -0.11664
107 5PY 0.41767 -0.66187 -0.09000 -0.14631 -0.15680
108 5PZ 0.36898 0.21303 -0.14816 0.26002 0.33498
106 107 108
(EG)--V (EU)--V (EU)--V
Eigenvalues -- 2.28978 2.37714 2.37714
1 1 Si 1S 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000
6 6PX -0.13046 -0.14690 0.00000
7 6PY 0.00000 0.00000 0.14690
8 6PZ 0.00000 0.00000 0.00000
9 7PX 0.85119 0.96402 0.00000
10 7PY 0.00000 0.00000 -0.96402
11 7PZ 0.00000 0.00000 0.00000
12 8PX 3.46488 1.77277 0.00000
13 8PY 0.00000 0.00000 -1.77277
14 8PZ 0.00000 0.00000 0.00000
15 9PX 0.11997 -0.15669 0.00000
16 9PY 0.00000 0.00000 0.15669
17 9PZ 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 0.57536 0.56311 0.00000
20 10D-1 0.00000 0.00000 -0.56311
21 10D+2 0.00000 0.00000 0.73518
22 10D-2 -0.59063 -0.73518 0.00000
23 11D 0 0.00000 0.00000 0.00000
24 11D+1 -0.77528 0.18379 0.00000
25 11D-1 0.00000 0.00000 -0.18379
26 11D+2 0.00000 0.00000 0.59192
27 11D-2 -0.71388 -0.59192 0.00000
28 2 Si 1S 0.00000 0.00000 0.00000
29 2S 0.00000 0.00000 0.00000
30 3S 0.00000 0.00000 0.00000
31 4S 0.00000 0.00000 0.00000
32 5S 0.00000 0.00000 0.00000
33 6PX 0.13046 -0.14690 0.00000
34 6PY 0.00000 0.00000 0.14690
35 6PZ 0.00000 0.00000 0.00000
36 7PX -0.85119 0.96402 0.00000
37 7PY 0.00000 0.00000 -0.96402
38 7PZ 0.00000 0.00000 0.00000
39 8PX -3.46488 1.77277 0.00000
40 8PY 0.00000 0.00000 -1.77277
41 8PZ 0.00000 0.00000 0.00000
42 9PX -0.11997 -0.15669 0.00000
43 9PY 0.00000 0.00000 0.15669
44 9PZ 0.00000 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.00000
46 10D+1 0.57536 -0.56311 0.00000
47 10D-1 0.00000 0.00000 0.56311
48 10D+2 0.00000 0.00000 -0.73518
49 10D-2 -0.59063 0.73518 0.00000
50 11D 0 0.00000 0.00000 0.00000
51 11D+1 -0.77528 -0.18379 0.00000
52 11D-1 0.00000 0.00000 0.18379
53 11D+2 0.00000 0.00000 -0.59192
54 11D-2 -0.71388 0.59192 0.00000
55 3 H 1S 0.00000 0.00000 0.36138
56 2S 0.00000 0.00000 2.44332
57 3S 0.00000 0.00000 -0.29234
58 4PX -0.19597 -0.01214 0.00000
59 4PY 0.00000 0.00000 -0.82755
60 4PZ 0.00000 0.00000 -0.30236
61 5PX 0.08946 0.00468 0.00000
62 5PY 0.00000 0.00000 -0.30149
63 5PZ 0.00000 0.00000 -0.25348
64 4 H 1S 0.23952 0.31296 -0.18069
65 2S 2.58945 2.11597 -1.22166
66 3S -0.01648 -0.25317 0.14617
67 4PX 0.56844 0.61763 -0.36360
68 4PY 0.44133 0.36360 -0.19778
69 4PZ -0.10733 -0.26185 0.15118
70 5PX 0.29148 0.22729 -0.12852
71 5PY 0.11664 0.12852 -0.07888
72 5PZ -0.58021 -0.21952 0.12674
73 5 H 1S -0.23952 -0.31296 -0.18069
74 2S -2.58945 -2.11597 -1.22166
75 3S 0.01648 0.25317 0.14617
76 4PX 0.56844 0.61763 0.36360
77 4PY -0.44133 -0.36360 -0.19778
78 4PZ 0.10733 0.26185 0.15118
79 5PX 0.29148 0.22729 0.12852
80 5PY -0.11664 -0.12852 -0.07888
81 5PZ 0.58021 0.21952 0.12674
82 6 H 1S 0.00000 0.00000 -0.36138
83 2S 0.00000 0.00000 -2.44332
84 3S 0.00000 0.00000 0.29234
85 4PX 0.19597 -0.01214 0.00000
86 4PY 0.00000 0.00000 -0.82755
87 4PZ 0.00000 0.00000 -0.30236
88 5PX -0.08946 0.00468 0.00000
89 5PY 0.00000 0.00000 -0.30149
90 5PZ 0.00000 0.00000 -0.25348
91 7 H 1S -0.23952 0.31296 0.18069
92 2S -2.58945 2.11597 1.22166
93 3S 0.01648 -0.25317 -0.14617
94 4PX -0.56844 0.61763 0.36360
95 4PY 0.44133 -0.36360 -0.19778
96 4PZ -0.10733 0.26185 0.15118
97 5PX -0.29148 0.22729 0.12852
98 5PY 0.11664 -0.12852 -0.07888
99 5PZ -0.58021 0.21952 0.12674
100 8 H 1S 0.23952 -0.31296 0.18069
101 2S 2.58945 -2.11597 1.22166
102 3S -0.01648 0.25317 -0.14617
103 4PX -0.56844 0.61763 -0.36360
104 4PY -0.44133 0.36360 -0.19778
105 4PZ 0.10733 -0.26185 0.15118
106 5PX -0.29148 0.22729 -0.12852
107 5PY -0.11664 0.12852 -0.07888
108 5PZ 0.58021 -0.21952 0.12674
Alpha Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07480
2 2S -0.28933 1.12135
3 3S 0.01334 -0.05156 0.17189
4 4S 0.02044 -0.08971 0.09016 0.05518
5 5S -0.00733 0.03041 -0.03542 -0.01851 0.00934
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 0.00021 -0.00148 0.00101 0.02848 0.00418
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 -0.00100 0.00490 -0.00832 -0.02223 0.00360
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 -0.00473 0.02324 0.00264 -0.01331 0.00004
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 -0.00082 0.00381 0.00050 0.00029 -0.00009
18 10D 0 0.00047 -0.00239 0.00199 0.00588 -0.00039
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 0.00100 -0.00488 -0.00152 0.00091 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 2 Si 1S 0.00042 -0.00165 0.00318 0.00105 -0.00142
29 2S -0.00165 0.00599 -0.01463 -0.00239 0.00813
30 3S 0.00318 -0.01463 0.01561 0.02935 0.01074
31 4S 0.00105 -0.00239 0.02935 0.02642 0.00000
32 5S -0.00142 0.00813 0.01074 0.00000 -0.00456
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ -0.00343 0.01413 -0.02610 -0.02211 0.01573
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00742 -0.03060 0.05509 0.04174 -0.01730
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00122 -0.00127 0.04480 0.02942 -0.01383
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ -0.00061 0.00281 -0.00074 -0.00082 0.00023
45 10D 0 0.00241 -0.00979 0.01803 0.01238 -0.00515
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00071 0.00391 0.00432 0.00247 -0.00143
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
55 3 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377
56 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454
57 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184
58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PY -0.00093 0.00394 -0.00669 -0.00323 0.00134
60 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY -0.00055 0.00219 -0.00065 -0.00029 0.00018
63 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032
64 4 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377
65 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454
66 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184
67 4PX 0.00080 -0.00341 0.00579 0.00279 -0.00116
68 4PY 0.00046 -0.00197 0.00334 0.00161 -0.00067
69 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061
70 5PX 0.00048 -0.00190 0.00057 0.00025 -0.00015
71 5PY 0.00028 -0.00110 0.00033 0.00015 -0.00009
72 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032
73 5 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377
74 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454
75 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184
76 4PX -0.00080 0.00341 -0.00579 -0.00279 0.00116
77 4PY 0.00046 -0.00197 0.00334 0.00161 -0.00067
78 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061
79 5PX -0.00048 0.00190 -0.00057 -0.00025 0.00015
80 5PY 0.00028 -0.00110 0.00033 0.00015 -0.00009
81 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032
82 6 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069
83 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537
84 3S -0.00010 0.00026 -0.00146 0.00014 0.00082
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY -0.00002 0.00004 -0.00033 0.00034 0.00075
87 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002
88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 5PY -0.00026 0.00123 -0.00042 -0.00031 0.00020
90 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060
91 7 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069
92 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537
93 3S -0.00010 0.00026 -0.00146 0.00014 0.00082
94 4PX -0.00002 0.00003 -0.00028 0.00029 0.00065
95 4PY 0.00001 -0.00002 0.00016 -0.00017 -0.00038
96 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002
97 5PX -0.00023 0.00106 -0.00036 -0.00026 0.00017
98 5PY 0.00013 -0.00061 0.00021 0.00015 -0.00010
99 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060
100 8 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069
101 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537
102 3S -0.00010 0.00026 -0.00146 0.00014 0.00082
103 4PX 0.00002 -0.00003 0.00028 -0.00029 -0.00065
104 4PY 0.00001 -0.00002 0.00016 -0.00017 -0.00038
105 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002
106 5PX 0.00023 -0.00106 0.00036 0.00026 -0.00017
107 5PY 0.00013 -0.00061 0.00021 0.00015 -0.00010
108 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060
6 7 8 9 10
6 6PX 1.01377
7 6PY 0.00000 1.01377
8 6PZ 0.00000 0.00000 1.01434
9 7PX -0.03226 0.00000 0.00000 0.11139
10 7PY 0.00000 -0.03226 0.00000 0.00000 0.11139
11 7PZ 0.00000 0.00000 -0.03525 0.00000 0.00000
12 8PX -0.04571 0.00000 0.00000 0.09930 0.00000
13 8PY 0.00000 -0.04571 0.00000 0.00000 0.09930
14 8PZ 0.00000 0.00000 -0.04270 0.00000 0.00000
15 9PX -0.00007 0.00000 0.00000 0.00268 0.00000
16 9PY 0.00000 -0.00007 0.00000 0.00000 0.00268
17 9PZ 0.00000 0.00000 0.00110 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.01245 0.00000 0.00000
19 10D+1 -0.00790 0.00000 0.00000 0.01725 0.00000
20 10D-1 0.00000 -0.00790 0.00000 0.00000 0.01725
21 10D+2 0.00000 0.01198 0.00000 0.00000 -0.02618
22 10D-2 0.01198 0.00000 0.00000 -0.02618 0.00000
23 11D 0 0.00000 0.00000 0.00472 0.00000 0.00000
24 11D+1 0.00460 0.00000 0.00000 -0.00449 0.00000
25 11D-1 0.00000 0.00460 0.00000 0.00000 -0.00449
26 11D+2 0.00000 0.00857 0.00000 0.00000 -0.01788
27 11D-2 0.00857 0.00000 0.00000 -0.01788 0.00000
28 2 Si 1S 0.00000 0.00000 0.00343 0.00000 0.00000
29 2S 0.00000 0.00000 -0.01413 0.00000 0.00000
30 3S 0.00000 0.00000 0.02610 0.00000 0.00000
31 4S 0.00000 0.00000 0.02211 0.00000 0.00000
32 5S 0.00000 0.00000 -0.01573 0.00000 0.00000
33 6PX 0.00111 0.00000 0.00000 -0.00223 0.00000
34 6PY 0.00000 0.00111 0.00000 0.00000 -0.00223
35 6PZ 0.00000 0.00000 -0.02155 0.00000 0.00000
36 7PX -0.00223 0.00000 0.00000 0.00417 0.00000
37 7PY 0.00000 -0.00223 0.00000 0.00000 0.00417
38 7PZ 0.00000 0.00000 0.04850 0.00000 0.00000
39 8PX 0.01106 0.00000 0.00000 -0.01940 0.00000
40 8PY 0.00000 0.01106 0.00000 0.00000 -0.01940
41 8PZ 0.00000 0.00000 0.02649 0.00000 0.00000
42 9PX 0.00030 0.00000 0.00000 0.00006 0.00000
43 9PY 0.00000 0.00030 0.00000 0.00000 0.00006
44 9PZ 0.00000 0.00000 -0.00101 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.01108 0.00000 0.00000
46 10D+1 -0.00274 0.00000 0.00000 0.00527 0.00000
47 10D-1 0.00000 -0.00274 0.00000 0.00000 0.00527
48 10D+2 0.00000 0.00058 0.00000 0.00000 -0.00115
49 10D-2 0.00058 0.00000 0.00000 -0.00115 0.00000
50 11D 0 0.00000 0.00000 0.00176 0.00000 0.00000
51 11D+1 0.00524 0.00000 0.00000 -0.00860 0.00000
52 11D-1 0.00000 0.00524 0.00000 0.00000 -0.00860
53 11D+2 0.00000 -0.00164 0.00000 0.00000 0.00229
54 11D-2 -0.00164 0.00000 0.00000 0.00229 0.00000
55 3 H 1S 0.00000 -0.05617 -0.02049 0.00000 0.12092
56 2S 0.00000 -0.02419 -0.01831 0.00000 0.03437
57 3S 0.00000 -0.00073 -0.00093 0.00000 -0.00371
58 4PX -0.00067 0.00000 0.00000 0.00153 0.00000
59 4PY 0.00000 0.00176 0.00095 0.00000 -0.00548
60 4PZ 0.00000 0.00110 -0.00058 0.00000 -0.00288
61 5PX -0.00131 0.00000 0.00000 0.00094 0.00000
62 5PY 0.00000 0.00253 0.00277 0.00000 0.00314
63 5PZ 0.00000 -0.00218 0.00169 0.00000 0.00641
64 4 H 1S 0.04864 0.02808 -0.02049 -0.10472 -0.06046
65 2S 0.02095 0.01210 -0.01831 -0.02976 -0.01718
66 3S 0.00064 0.00037 -0.00093 0.00322 0.00186
67 4PX 0.00115 0.00105 -0.00082 -0.00373 -0.00304
68 4PY 0.00105 -0.00006 -0.00048 -0.00304 -0.00022
69 4PZ -0.00095 -0.00055 -0.00058 0.00250 0.00144
70 5PX 0.00157 0.00166 -0.00240 0.00259 0.00095
71 5PY 0.00166 -0.00035 -0.00139 0.00095 0.00149
72 5PZ 0.00188 0.00109 0.00169 -0.00555 -0.00320
73 5 H 1S -0.04864 0.02808 -0.02049 0.10472 -0.06046
74 2S -0.02095 0.01210 -0.01831 0.02976 -0.01718
75 3S -0.00064 0.00037 -0.00093 -0.00322 0.00186
76 4PX 0.00115 -0.00105 0.00082 -0.00373 0.00304
77 4PY -0.00105 -0.00006 -0.00048 0.00304 -0.00022
78 4PZ 0.00095 -0.00055 -0.00058 -0.00250 0.00144
79 5PX 0.00157 -0.00166 0.00240 0.00259 -0.00095
80 5PY -0.00166 -0.00035 -0.00139 -0.00095 0.00149
81 5PZ -0.00188 0.00109 0.00169 0.00555 -0.00320
82 6 H 1S 0.00000 -0.00035 -0.00796 0.00000 0.00126
83 2S 0.00000 0.00183 -0.00974 0.00000 -0.00316
84 3S 0.00000 -0.00080 0.00274 0.00000 0.00258
85 4PX -0.00003 0.00000 0.00000 0.00007 0.00000
86 4PY 0.00000 0.00007 -0.00013 0.00000 -0.00008
87 4PZ 0.00000 -0.00014 0.00083 0.00000 0.00020
88 5PX -0.00133 0.00000 0.00000 0.00208 0.00000
89 5PY 0.00000 0.00118 -0.00092 0.00000 -0.00202
90 5PZ 0.00000 0.00136 -0.00072 0.00000 -0.00225
91 7 H 1S -0.00030 0.00017 -0.00796 0.00109 -0.00063
92 2S 0.00158 -0.00091 -0.00974 -0.00274 0.00158
93 3S -0.00069 0.00040 0.00274 0.00223 -0.00129
94 4PX 0.00004 -0.00004 -0.00012 -0.00004 0.00006
95 4PY -0.00004 -0.00001 0.00007 0.00006 0.00003
96 4PZ -0.00012 0.00007 0.00083 0.00017 -0.00010
97 5PX 0.00055 -0.00109 -0.00079 -0.00099 0.00178
98 5PY -0.00109 -0.00070 0.00046 0.00178 0.00106
99 5PZ 0.00118 -0.00068 -0.00072 -0.00194 0.00112
100 8 H 1S 0.00030 0.00017 -0.00796 -0.00109 -0.00063
101 2S -0.00158 -0.00091 -0.00974 0.00274 0.00158
102 3S 0.00069 0.00040 0.00274 -0.00223 -0.00129
103 4PX 0.00004 0.00004 0.00012 -0.00004 -0.00006
104 4PY 0.00004 -0.00001 0.00007 -0.00006 0.00003
105 4PZ 0.00012 0.00007 0.00083 -0.00017 -0.00010
106 5PX 0.00055 0.00109 0.00079 -0.00099 -0.00178
107 5PY 0.00109 -0.00070 0.00046 -0.00178 0.00106
108 5PZ -0.00118 -0.00068 -0.00072 0.00194 0.00112
11 12 13 14 15
11 7PZ 0.12210
12 8PX 0.00000 0.09365
13 8PY 0.00000 0.00000 0.09365
14 8PZ 0.08224 0.00000 0.00000 0.05744
15 9PX 0.00000 0.00239 0.00000 0.00000 0.00006
16 9PY 0.00000 0.00000 0.00239 0.00000 0.00000
17 9PZ -0.00196 0.00000 0.00000 -0.00118 0.00000
18 10D 0 -0.02927 0.00000 0.00000 -0.02005 0.00000
19 10D+1 0.00000 0.01667 0.00000 0.00000 0.00042
20 10D-1 0.00000 0.00000 0.01667 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.02386 0.00000 0.00000
22 10D-2 0.00000 -0.02386 0.00000 0.00000 -0.00063
23 11D 0 -0.00835 0.00000 0.00000 -0.00603 0.00000
24 11D+1 0.00000 -0.00590 0.00000 0.00000 -0.00011
25 11D-1 0.00000 0.00000 -0.00590 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.01565 0.00000 0.00000
27 11D-2 0.00000 -0.01565 0.00000 0.00000 -0.00043
28 2 Si 1S -0.00742 0.00000 0.00000 -0.00122 0.00000
29 2S 0.03060 0.00000 0.00000 0.00127 0.00000
30 3S -0.05509 0.00000 0.00000 -0.04480 0.00000
31 4S -0.04174 0.00000 0.00000 -0.02942 0.00000
32 5S 0.01730 0.00000 0.00000 0.01383 0.00000
33 6PX 0.00000 0.01106 0.00000 0.00000 0.00030
34 6PY 0.00000 0.00000 0.01106 0.00000 0.00000
35 6PZ 0.04850 0.00000 0.00000 0.02649 0.00000
36 7PX 0.00000 -0.01940 0.00000 0.00000 0.00006
37 7PY 0.00000 0.00000 -0.01940 0.00000 0.00000
38 7PZ -0.10747 0.00000 0.00000 -0.06867 0.00000
39 8PX 0.00000 -0.03830 0.00000 0.00000 -0.00051
40 8PY 0.00000 0.00000 -0.03830 0.00000 0.00000
41 8PZ -0.06867 0.00000 0.00000 -0.04197 0.00000
42 9PX 0.00000 -0.00051 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 -0.00051 0.00000 0.00000
44 9PZ 0.00180 0.00000 0.00000 0.00130 0.00000
45 10D 0 -0.02439 0.00000 0.00000 -0.01530 0.00000
46 10D+1 0.00000 0.00836 0.00000 0.00000 0.00013
47 10D-1 0.00000 0.00000 0.00836 0.00000 0.00000
48 10D+2 0.00000 0.00000 -0.00651 0.00000 0.00000
49 10D-2 0.00000 -0.00651 0.00000 0.00000 -0.00004
50 11D 0 -0.00678 0.00000 0.00000 -0.00393 0.00000
51 11D+1 0.00000 -0.00874 0.00000 0.00000 -0.00021
52 11D-1 0.00000 0.00000 -0.00874 0.00000 0.00000
53 11D+2 0.00000 0.00000 -0.00166 0.00000 0.00000
54 11D-2 0.00000 -0.00166 0.00000 0.00000 0.00005
55 3 H 1S 0.04387 0.00000 0.10936 0.03269 0.00000
56 2S 0.02643 0.00000 0.03049 0.01890 0.00000
57 3S -0.00027 0.00000 -0.00277 0.00015 0.00000
58 4PX 0.00000 0.00136 0.00000 0.00000 0.00004
59 4PY -0.00253 0.00000 -0.00492 -0.00198 0.00000
60 4PZ 0.00115 0.00000 -0.00264 0.00067 0.00000
61 5PX 0.00000 0.00043 0.00000 0.00000 0.00002
62 5PY -0.00065 0.00000 0.00319 -0.00047 0.00000
63 5PZ -0.00127 0.00000 0.00624 -0.00102 0.00000
64 4 H 1S 0.04387 -0.09471 -0.05468 0.03269 -0.00251
65 2S 0.02643 -0.02640 -0.01524 0.01890 -0.00071
66 3S -0.00027 0.00240 0.00139 0.00015 0.00008
67 4PX 0.00219 -0.00335 -0.00272 0.00172 -0.00009
68 4PY 0.00127 -0.00272 -0.00021 0.00099 -0.00007
69 4PZ 0.00115 0.00228 0.00132 0.00067 0.00006
70 5PX 0.00056 0.00250 0.00120 0.00040 0.00006
71 5PY 0.00033 0.00120 0.00112 0.00023 0.00003
72 5PZ -0.00127 -0.00540 -0.00312 -0.00102 -0.00013
73 5 H 1S 0.04387 0.09471 -0.05468 0.03269 0.00251
74 2S 0.02643 0.02640 -0.01524 0.01890 0.00071
75 3S -0.00027 -0.00240 0.00139 0.00015 -0.00008
76 4PX -0.00219 -0.00335 0.00272 -0.00172 -0.00009
77 4PY 0.00127 0.00272 -0.00021 0.00099 0.00007
78 4PZ 0.00115 -0.00228 0.00132 0.00067 -0.00006
79 5PX -0.00056 0.00250 -0.00120 -0.00040 0.00006
80 5PY 0.00033 -0.00120 0.00112 0.00023 -0.00003
81 5PZ -0.00127 0.00540 -0.00312 -0.00102 0.00013
82 6 H 1S 0.01899 0.00000 0.02642 0.00851 0.00000
83 2S 0.01645 0.00000 0.00438 0.00939 0.00000
84 3S -0.00291 0.00000 0.00156 -0.00227 0.00000
85 4PX 0.00000 -0.00026 0.00000 0.00000 0.00000
86 4PY 0.00039 0.00000 0.00107 -0.00008 0.00000
87 4PZ -0.00175 0.00000 0.00078 -0.00125 0.00000
88 5PX 0.00000 0.00168 0.00000 0.00000 0.00005
89 5PY 0.00032 0.00000 -0.00246 0.00022 0.00000
90 5PZ 0.00036 0.00000 -0.00337 0.00008 0.00000
91 7 H 1S 0.01899 0.02288 -0.01321 0.00851 0.00007
92 2S 0.01645 0.00379 -0.00219 0.00939 -0.00005
93 3S -0.00291 0.00135 -0.00078 -0.00227 0.00005
94 4PX 0.00034 0.00074 -0.00058 -0.00007 0.00000
95 4PY -0.00020 -0.00058 0.00007 0.00004 0.00000
96 4PZ -0.00175 0.00067 -0.00039 -0.00125 0.00001
97 5PX 0.00028 -0.00142 0.00179 0.00019 -0.00002
98 5PY -0.00016 0.00179 0.00065 -0.00011 0.00004
99 5PZ 0.00036 -0.00292 0.00168 0.00008 -0.00005
100 8 H 1S 0.01899 -0.02288 -0.01321 0.00851 -0.00007
101 2S 0.01645 -0.00379 -0.00219 0.00939 0.00005
102 3S -0.00291 -0.00135 -0.00078 -0.00227 -0.00005
103 4PX -0.00034 0.00074 0.00058 0.00007 0.00000
104 4PY -0.00020 0.00058 0.00007 0.00004 0.00000
105 4PZ -0.00175 -0.00067 -0.00039 -0.00125 -0.00001
106 5PX -0.00028 -0.00142 -0.00179 -0.00019 -0.00002
107 5PY -0.00016 -0.00179 0.00065 -0.00011 -0.00004
108 5PZ 0.00036 0.00292 0.00168 0.00008 0.00005
16 17 18 19 20
16 9PY 0.00006
17 9PZ 0.00000 0.00005
18 10D 0 0.00000 0.00047 0.00719
19 10D+1 0.00000 0.00000 0.00000 0.00300
20 10D-1 0.00042 0.00000 0.00000 0.00000 0.00300
21 10D+2 -0.00063 0.00000 0.00000 0.00000 -0.00418
22 10D-2 0.00000 0.00000 0.00000 -0.00418 0.00000
23 11D 0 0.00000 0.00010 0.00203 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.00118 0.00000
25 11D-1 -0.00011 0.00000 0.00000 0.00000 -0.00118
26 11D+2 -0.00043 0.00000 0.00000 0.00000 -0.00269
27 11D-2 0.00000 0.00000 0.00000 -0.00269 0.00000
28 2 Si 1S 0.00000 0.00061 0.00241 0.00000 0.00000
29 2S 0.00000 -0.00281 -0.00979 0.00000 0.00000
30 3S 0.00000 0.00074 0.01803 0.00000 0.00000
31 4S 0.00000 0.00082 0.01238 0.00000 0.00000
32 5S 0.00000 -0.00023 -0.00515 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 0.00274 0.00000
34 6PY 0.00030 0.00000 0.00000 0.00000 0.00274
35 6PZ 0.00000 -0.00101 -0.01108 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 -0.00527 0.00000
37 7PY 0.00006 0.00000 0.00000 0.00000 -0.00527
38 7PZ 0.00000 0.00180 0.02439 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 -0.00836 0.00000
40 8PY -0.00051 0.00000 0.00000 0.00000 -0.00836
41 8PZ 0.00000 0.00130 0.01530 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 -0.00013 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00013
44 9PZ 0.00000 -0.00001 -0.00042 0.00000 0.00000
45 10D 0 0.00000 0.00042 0.00553 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00175 0.00000
47 10D-1 0.00013 0.00000 0.00000 0.00000 0.00175
48 10D+2 -0.00004 0.00000 0.00000 0.00000 -0.00158
49 10D-2 0.00000 0.00000 0.00000 -0.00158 0.00000
50 11D 0 0.00000 0.00015 0.00147 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 -0.00160 0.00000
52 11D-1 -0.00021 0.00000 0.00000 0.00000 -0.00160
53 11D+2 0.00005 0.00000 0.00000 0.00000 -0.00059
54 11D-2 0.00000 0.00000 0.00000 -0.00059 0.00000
55 3 H 1S 0.00289 -0.00062 -0.01044 0.00000 0.01910
56 2S 0.00081 -0.00042 -0.00633 0.00000 0.00526
57 3S -0.00009 -0.00001 0.00000 0.00000 -0.00044
58 4PX 0.00000 0.00000 0.00000 0.00024 0.00000
59 4PY -0.00013 0.00003 0.00059 0.00000 -0.00086
60 4PZ -0.00007 -0.00002 -0.00028 0.00000 -0.00046
61 5PX 0.00000 0.00000 0.00000 0.00004 0.00000
62 5PY 0.00008 0.00002 0.00017 0.00000 0.00059
63 5PZ 0.00015 0.00002 0.00037 0.00000 0.00113
64 4 H 1S -0.00145 -0.00062 -0.01044 -0.01654 -0.00955
65 2S -0.00041 -0.00042 -0.00633 -0.00456 -0.00263
66 3S 0.00004 -0.00001 0.00000 0.00038 0.00022
67 4PX -0.00007 -0.00003 -0.00052 -0.00058 -0.00047
68 4PY -0.00001 -0.00002 -0.00030 -0.00047 -0.00004
69 4PZ 0.00003 -0.00002 -0.00028 0.00040 0.00023
70 5PX 0.00003 -0.00002 -0.00015 0.00045 0.00024
71 5PY 0.00004 -0.00001 -0.00009 0.00024 0.00018
72 5PZ -0.00008 0.00002 0.00037 -0.00098 -0.00056
73 5 H 1S -0.00145 -0.00062 -0.01044 0.01654 -0.00955
74 2S -0.00041 -0.00042 -0.00633 0.00456 -0.00263
75 3S 0.00004 -0.00001 0.00000 -0.00038 0.00022
76 4PX 0.00007 0.00003 0.00052 -0.00058 0.00047
77 4PY -0.00001 -0.00002 -0.00030 0.00047 -0.00004
78 4PZ 0.00003 -0.00002 -0.00028 -0.00040 0.00023
79 5PX -0.00003 0.00002 0.00015 0.00045 -0.00024
80 5PY 0.00004 -0.00001 -0.00009 -0.00024 0.00018
81 5PZ -0.00008 0.00002 0.00037 0.00098 -0.00056
82 6 H 1S 0.00009 -0.00035 -0.00194 0.00000 0.00666
83 2S -0.00006 -0.00027 -0.00291 0.00000 0.00135
84 3S 0.00006 0.00005 0.00091 0.00000 0.00021
85 4PX 0.00000 0.00000 0.00000 -0.00007 0.00000
86 4PY 0.00000 -0.00001 0.00013 0.00000 0.00028
87 4PZ 0.00001 0.00003 0.00049 0.00000 0.00018
88 5PX 0.00000 0.00000 0.00000 0.00028 0.00000
89 5PY -0.00005 0.00000 -0.00005 0.00000 -0.00048
90 5PZ -0.00006 -0.00001 -0.00005 0.00000 -0.00070
91 7 H 1S -0.00004 -0.00035 -0.00194 0.00576 -0.00333
92 2S 0.00003 -0.00027 -0.00291 0.00117 -0.00067
93 3S -0.00003 0.00005 0.00091 0.00018 -0.00010
94 4PX 0.00000 -0.00001 0.00012 0.00019 -0.00015
95 4PY 0.00000 0.00000 -0.00007 -0.00015 0.00002
96 4PZ 0.00000 0.00003 0.00049 0.00016 -0.00009
97 5PX 0.00004 0.00000 -0.00005 -0.00029 0.00033
98 5PY 0.00002 0.00000 0.00003 0.00033 0.00009
99 5PZ 0.00003 -0.00001 -0.00005 -0.00060 0.00035
100 8 H 1S -0.00004 -0.00035 -0.00194 -0.00576 -0.00333
101 2S 0.00003 -0.00027 -0.00291 -0.00117 -0.00067
102 3S -0.00003 0.00005 0.00091 -0.00018 -0.00010
103 4PX 0.00000 0.00001 -0.00012 0.00019 0.00015
104 4PY 0.00000 0.00000 -0.00007 0.00015 0.00002
105 4PZ 0.00000 0.00003 0.00049 -0.00016 -0.00009
106 5PX -0.00004 0.00000 0.00005 -0.00029 -0.00033
107 5PY 0.00002 0.00000 0.00003 -0.00033 0.00009
108 5PZ 0.00003 -0.00001 -0.00005 0.00060 0.00035
21 22 23 24 25
21 10D+2 0.00621
22 10D-2 0.00000 0.00621
23 11D 0 0.00000 0.00000 0.00066
24 11D+1 0.00000 0.00124 0.00000 0.00089
25 11D-1 0.00124 0.00000 0.00000 0.00000 0.00089
26 11D+2 0.00418 0.00000 0.00000 0.00000 0.00060
27 11D-2 0.00000 0.00418 0.00000 0.00060 0.00000
28 2 Si 1S 0.00000 0.00000 -0.00071 0.00000 0.00000
29 2S 0.00000 0.00000 0.00391 0.00000 0.00000
30 3S 0.00000 0.00000 0.00432 0.00000 0.00000
31 4S 0.00000 0.00000 0.00247 0.00000 0.00000
32 5S 0.00000 0.00000 -0.00143 0.00000 0.00000
33 6PX 0.00000 -0.00058 0.00000 -0.00524 0.00000
34 6PY -0.00058 0.00000 0.00000 0.00000 -0.00524
35 6PZ 0.00000 0.00000 -0.00176 0.00000 0.00000
36 7PX 0.00000 0.00115 0.00000 0.00860 0.00000
37 7PY 0.00115 0.00000 0.00000 0.00000 0.00860
38 7PZ 0.00000 0.00000 0.00678 0.00000 0.00000
39 8PX 0.00000 0.00651 0.00000 0.00874 0.00000
40 8PY 0.00651 0.00000 0.00000 0.00000 0.00874
41 8PZ 0.00000 0.00000 0.00393 0.00000 0.00000
42 9PX 0.00000 0.00004 0.00000 0.00021 0.00000
43 9PY 0.00004 0.00000 0.00000 0.00000 0.00021
44 9PZ 0.00000 0.00000 -0.00015 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.00147 0.00000 0.00000
46 10D+1 0.00000 -0.00158 0.00000 -0.00160 0.00000
47 10D-1 -0.00158 0.00000 0.00000 0.00000 -0.00160
48 10D+2 0.00078 0.00000 0.00000 0.00000 0.00213
49 10D-2 0.00000 0.00078 0.00000 0.00213 0.00000
50 11D 0 0.00000 0.00000 0.00035 0.00000 0.00000
51 11D+1 0.00000 0.00213 0.00000 0.00074 0.00000
52 11D-1 0.00213 0.00000 0.00000 0.00000 0.00074
53 11D+2 -0.00020 0.00000 0.00000 0.00000 0.00132
54 11D-2 0.00000 -0.00020 0.00000 0.00132 0.00000
55 3 H 1S -0.02862 0.00000 -0.00381 0.00000 -0.00541
56 2S -0.00810 0.00000 -0.00207 0.00000 -0.00128
57 3S 0.00082 0.00000 -0.00005 0.00000 -0.00005
58 4PX 0.00000 -0.00036 0.00000 -0.00006 0.00000
59 4PY 0.00129 0.00000 0.00025 0.00000 0.00023
60 4PZ 0.00068 0.00000 -0.00005 0.00000 0.00014
61 5PX 0.00000 -0.00019 0.00000 0.00012 0.00000
62 5PY -0.00076 0.00000 0.00004 0.00000 -0.00029
63 5PZ -0.00156 0.00000 0.00011 0.00000 -0.00046
64 4 H 1S 0.01431 0.02478 -0.00381 0.00468 0.00270
65 2S 0.00405 0.00702 -0.00207 0.00111 0.00064
66 3S -0.00041 -0.00071 -0.00005 0.00004 0.00002
67 4PX 0.00072 0.00088 -0.00021 0.00016 0.00013
68 4PY 0.00005 0.00072 -0.00012 0.00013 0.00001
69 4PZ -0.00034 -0.00059 -0.00005 -0.00012 -0.00007
70 5PX -0.00025 -0.00062 -0.00004 -0.00018 -0.00018
71 5PY -0.00033 -0.00025 -0.00002 -0.00018 0.00002
72 5PZ 0.00078 0.00135 0.00011 0.00040 0.00023
73 5 H 1S 0.01431 -0.02478 -0.00381 -0.00468 0.00270
74 2S 0.00405 -0.00702 -0.00207 -0.00111 0.00064
75 3S -0.00041 0.00071 -0.00005 -0.00004 0.00002
76 4PX -0.00072 0.00088 0.00021 0.00016 -0.00013
77 4PY 0.00005 -0.00072 -0.00012 -0.00013 0.00001
78 4PZ -0.00034 0.00059 -0.00005 0.00012 -0.00007
79 5PX 0.00025 -0.00062 0.00004 -0.00018 0.00018
80 5PY -0.00033 0.00025 -0.00002 0.00018 0.00002
81 5PZ 0.00078 -0.00135 0.00011 -0.00040 0.00023
82 6 H 1S -0.00263 0.00000 -0.00096 0.00000 -0.00965
83 2S 0.00008 0.00000 -0.00099 0.00000 -0.00261
84 3S -0.00054 0.00000 0.00021 0.00000 0.00018
85 4PX 0.00000 0.00001 0.00000 0.00012 0.00000
86 4PY -0.00009 0.00000 -0.00001 0.00000 -0.00043
87 4PZ -0.00010 0.00000 0.00012 0.00000 -0.00024
88 5PX 0.00000 -0.00048 0.00000 -0.00002 0.00000
89 5PY 0.00054 0.00000 -0.00003 0.00000 0.00033
90 5PZ 0.00066 0.00000 0.00001 0.00000 0.00061
91 7 H 1S 0.00131 -0.00228 -0.00096 -0.00836 0.00482
92 2S -0.00004 0.00007 -0.00099 -0.00226 0.00130
93 3S 0.00027 -0.00047 0.00021 0.00015 -0.00009
94 4PX 0.00004 -0.00006 -0.00001 -0.00029 0.00024
95 4PY -0.00001 0.00004 0.00000 0.00024 -0.00002
96 4PZ 0.00005 -0.00009 0.00012 -0.00020 0.00012
97 5PX -0.00044 0.00028 -0.00002 0.00024 -0.00015
98 5PY -0.00022 -0.00044 0.00001 -0.00015 0.00007
99 5PZ -0.00033 0.00057 0.00001 0.00052 -0.00030
100 8 H 1S 0.00131 0.00228 -0.00096 0.00836 0.00482
101 2S -0.00004 -0.00007 -0.00099 0.00226 0.00130
102 3S 0.00027 0.00047 0.00021 -0.00015 -0.00009
103 4PX -0.00004 -0.00006 0.00001 -0.00029 -0.00024
104 4PY -0.00001 -0.00004 0.00000 -0.00024 -0.00002
105 4PZ 0.00005 0.00009 0.00012 0.00020 0.00012
106 5PX 0.00044 0.00028 0.00002 0.00024 0.00015
107 5PY -0.00022 0.00044 0.00001 0.00015 0.00007
108 5PZ -0.00033 -0.00057 0.00001 -0.00052 -0.00030
26 27 28 29 30
26 11D+2 0.00291
27 11D-2 0.00000 0.00291
28 2 Si 1S 0.00000 0.00000 1.07480
29 2S 0.00000 0.00000 -0.28933 1.12135
30 3S 0.00000 0.00000 0.01334 -0.05156 0.17189
31 4S 0.00000 0.00000 0.02044 -0.08971 0.09016
32 5S 0.00000 0.00000 -0.00733 0.03041 -0.03542
33 6PX 0.00000 0.00164 0.00000 0.00000 0.00000
34 6PY 0.00164 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 -0.00021 0.00148 -0.00101
36 7PX 0.00000 -0.00229 0.00000 0.00000 0.00000
37 7PY -0.00229 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.00100 -0.00490 0.00832
39 8PX 0.00000 0.00166 0.00000 0.00000 0.00000
40 8PY 0.00166 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00000 0.00000 0.00473 -0.02324 -0.00264
42 9PX 0.00000 -0.00005 0.00000 0.00000 0.00000
43 9PY -0.00005 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00082 -0.00381 -0.00050
45 10D 0 0.00000 0.00000 0.00047 -0.00239 0.00199
46 10D+1 0.00000 -0.00059 0.00000 0.00000 0.00000
47 10D-1 -0.00059 0.00000 0.00000 0.00000 0.00000
48 10D+2 -0.00020 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 -0.00020 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00100 -0.00488 -0.00152
51 11D+1 0.00000 0.00132 0.00000 0.00000 0.00000
52 11D-1 0.00132 0.00000 0.00000 0.00000 0.00000
53 11D+2 -0.00063 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 -0.00063 0.00000 0.00000 0.00000
55 3 H 1S -0.01939 0.00000 -0.00134 0.00508 -0.01211
56 2S -0.00559 0.00000 -0.00181 0.00781 -0.00908
57 3S 0.00063 0.00000 -0.00010 0.00026 -0.00146
58 4PX 0.00000 -0.00025 0.00000 0.00000 0.00000
59 4PY 0.00088 0.00000 0.00002 -0.00004 0.00033
60 4PZ 0.00046 0.00000 -0.00015 0.00064 -0.00093
61 5PX 0.00000 -0.00019 0.00000 0.00000 0.00000
62 5PY -0.00046 0.00000 0.00026 -0.00123 0.00042
63 5PZ -0.00099 0.00000 0.00022 -0.00076 0.00228
64 4 H 1S 0.00970 0.01680 -0.00134 0.00508 -0.01211
65 2S 0.00280 0.00484 -0.00181 0.00781 -0.00908
66 3S -0.00031 -0.00054 -0.00010 0.00026 -0.00146
67 4PX 0.00049 0.00060 -0.00002 0.00003 -0.00028
68 4PY 0.00003 0.00049 -0.00001 0.00002 -0.00016
69 4PZ -0.00023 -0.00040 -0.00015 0.00064 -0.00093
70 5PX -0.00012 -0.00039 -0.00023 0.00106 -0.00036
71 5PY -0.00025 -0.00012 -0.00013 0.00061 -0.00021
72 5PZ 0.00050 0.00086 0.00022 -0.00076 0.00228
73 5 H 1S 0.00970 -0.01680 -0.00134 0.00508 -0.01211
74 2S 0.00280 -0.00484 -0.00181 0.00781 -0.00908
75 3S -0.00031 0.00054 -0.00010 0.00026 -0.00146
76 4PX -0.00049 0.00060 0.00002 -0.00003 0.00028
77 4PY 0.00003 -0.00049 -0.00001 0.00002 -0.00016
78 4PZ -0.00023 0.00040 -0.00015 0.00064 -0.00093
79 5PX 0.00012 -0.00039 0.00023 -0.00106 0.00036
80 5PY -0.00025 0.00012 -0.00013 0.00061 -0.00021
81 5PZ 0.00050 -0.00086 0.00022 -0.00076 0.00228
82 6 H 1S 0.00158 0.00000 0.00949 -0.03827 0.06991
83 2S 0.00102 0.00000 0.00406 -0.01613 0.02377
84 3S -0.00046 0.00000 0.00220 -0.00946 0.00720
85 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000
86 4PY 0.00009 0.00000 0.00093 -0.00394 0.00669
87 4PZ 0.00001 0.00000 0.00041 -0.00174 0.00292
88 5PX 0.00000 -0.00035 0.00000 0.00000 0.00000
89 5PY 0.00028 0.00000 0.00055 -0.00219 0.00065
90 5PZ 0.00027 0.00000 0.00000 0.00022 0.00080
91 7 H 1S -0.00079 0.00137 0.00949 -0.03827 0.06991
92 2S -0.00051 0.00088 0.00406 -0.01613 0.02377
93 3S 0.00023 -0.00040 0.00220 -0.00946 0.00720
94 4PX -0.00005 0.00006 0.00080 -0.00341 0.00579
95 4PY 0.00000 -0.00005 -0.00046 0.00197 -0.00334
96 4PZ -0.00001 0.00001 0.00041 -0.00174 0.00292
97 5PX -0.00027 0.00012 0.00048 -0.00190 0.00057
98 5PY -0.00019 -0.00027 -0.00028 0.00110 -0.00033
99 5PZ -0.00013 0.00023 0.00000 0.00022 0.00080
100 8 H 1S -0.00079 -0.00137 0.00949 -0.03827 0.06991
101 2S -0.00051 -0.00088 0.00406 -0.01613 0.02377
102 3S 0.00023 0.00040 0.00220 -0.00946 0.00720
103 4PX 0.00005 0.00006 -0.00080 0.00341 -0.00579
104 4PY 0.00000 0.00005 -0.00046 0.00197 -0.00334
105 4PZ -0.00001 -0.00001 0.00041 -0.00174 0.00292
106 5PX 0.00027 0.00012 -0.00048 0.00190 -0.00057
107 5PY -0.00019 0.00027 -0.00028 0.00110 -0.00033
108 5PZ -0.00013 -0.00023 0.00000 0.00022 0.00080
31 32 33 34 35
31 4S 0.05518
32 5S -0.01851 0.00934
33 6PX 0.00000 0.00000 1.01377
34 6PY 0.00000 0.00000 0.00000 1.01377
35 6PZ -0.02848 -0.00418 0.00000 0.00000 1.01434
36 7PX 0.00000 0.00000 -0.03226 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 -0.03226 0.00000
38 7PZ 0.02223 -0.00360 0.00000 0.00000 -0.03525
39 8PX 0.00000 0.00000 -0.04571 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 -0.04571 0.00000
41 8PZ 0.01331 -0.00004 0.00000 0.00000 -0.04270
42 9PX 0.00000 0.00000 -0.00007 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 -0.00007 0.00000
44 9PZ -0.00029 0.00009 0.00000 0.00000 0.00110
45 10D 0 0.00588 -0.00039 0.00000 0.00000 -0.01245
46 10D+1 0.00000 0.00000 0.00790 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00790 0.00000
48 10D+2 0.00000 0.00000 0.00000 -0.01198 0.00000
49 10D-2 0.00000 0.00000 -0.01198 0.00000 0.00000
50 11D 0 0.00091 0.00022 0.00000 0.00000 -0.00472
51 11D+1 0.00000 0.00000 -0.00460 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 -0.00460 0.00000
53 11D+2 0.00000 0.00000 0.00000 -0.00857 0.00000
54 11D-2 0.00000 0.00000 -0.00857 0.00000 0.00000
55 3 H 1S -0.00269 0.01069 0.00000 0.00035 0.00796
56 2S -0.00495 0.00537 0.00000 -0.00183 0.00974
57 3S 0.00014 0.00082 0.00000 0.00080 -0.00274
58 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000
59 4PY -0.00034 -0.00075 0.00000 0.00007 -0.00013
60 4PZ -0.00093 0.00002 0.00000 -0.00014 0.00083
61 5PX 0.00000 0.00000 -0.00133 0.00000 0.00000
62 5PY 0.00031 -0.00020 0.00000 0.00118 -0.00092
63 5PZ 0.00116 -0.00060 0.00000 0.00136 -0.00072
64 4 H 1S -0.00269 0.01069 -0.00030 -0.00017 0.00796
65 2S -0.00495 0.00537 0.00158 0.00091 0.00974
66 3S 0.00014 0.00082 -0.00069 -0.00040 -0.00274
67 4PX 0.00029 0.00065 0.00004 0.00004 0.00012
68 4PY 0.00017 0.00038 0.00004 -0.00001 0.00007
69 4PZ -0.00093 0.00002 0.00012 0.00007 0.00083
70 5PX -0.00026 0.00017 0.00055 0.00109 0.00079
71 5PY -0.00015 0.00010 0.00109 -0.00070 0.00046
72 5PZ 0.00116 -0.00060 -0.00118 -0.00068 -0.00072
73 5 H 1S -0.00269 0.01069 0.00030 -0.00017 0.00796
74 2S -0.00495 0.00537 -0.00158 0.00091 0.00974
75 3S 0.00014 0.00082 0.00069 -0.00040 -0.00274
76 4PX -0.00029 -0.00065 0.00004 -0.00004 -0.00012
77 4PY 0.00017 0.00038 -0.00004 -0.00001 0.00007
78 4PZ -0.00093 0.00002 -0.00012 0.00007 0.00083
79 5PX 0.00026 -0.00017 0.00055 -0.00109 -0.00079
80 5PY -0.00015 0.00010 -0.00109 -0.00070 0.00046
81 5PZ 0.00116 -0.00060 0.00118 -0.00068 -0.00072
82 6 H 1S 0.03082 -0.01377 0.00000 0.05617 0.02049
83 2S 0.00885 -0.00454 0.00000 0.02419 0.01831
84 3S 0.00398 -0.00184 0.00000 0.00073 0.00093
85 4PX 0.00000 0.00000 -0.00067 0.00000 0.00000
86 4PY 0.00323 -0.00134 0.00000 0.00176 0.00095
87 4PZ 0.00175 -0.00061 0.00000 0.00110 -0.00058
88 5PX 0.00000 0.00000 -0.00131 0.00000 0.00000
89 5PY 0.00029 -0.00018 0.00000 0.00253 0.00277
90 5PZ 0.00002 -0.00032 0.00000 -0.00218 0.00169
91 7 H 1S 0.03082 -0.01377 0.04864 -0.02808 0.02049
92 2S 0.00885 -0.00454 0.02095 -0.01210 0.01831
93 3S 0.00398 -0.00184 0.00064 -0.00037 0.00093
94 4PX 0.00279 -0.00116 0.00115 -0.00105 0.00082
95 4PY -0.00161 0.00067 -0.00105 -0.00006 -0.00048
96 4PZ 0.00175 -0.00061 0.00095 -0.00055 -0.00058
97 5PX 0.00025 -0.00015 0.00157 -0.00166 0.00240
98 5PY -0.00015 0.00009 -0.00166 -0.00035 -0.00139
99 5PZ 0.00002 -0.00032 -0.00188 0.00109 0.00169
100 8 H 1S 0.03082 -0.01377 -0.04864 -0.02808 0.02049
101 2S 0.00885 -0.00454 -0.02095 -0.01210 0.01831
102 3S 0.00398 -0.00184 -0.00064 -0.00037 0.00093
103 4PX -0.00279 0.00116 0.00115 0.00105 -0.00082
104 4PY -0.00161 0.00067 0.00105 -0.00006 -0.00048
105 4PZ 0.00175 -0.00061 -0.00095 -0.00055 -0.00058
106 5PX -0.00025 0.00015 0.00157 0.00166 -0.00240
107 5PY -0.00015 0.00009 0.00166 -0.00035 -0.00139
108 5PZ 0.00002 -0.00032 0.00188 0.00109 0.00169
36 37 38 39 40
36 7PX 0.11139
37 7PY 0.00000 0.11139
38 7PZ 0.00000 0.00000 0.12210
39 8PX 0.09930 0.00000 0.00000 0.09365
40 8PY 0.00000 0.09930 0.00000 0.00000 0.09365
41 8PZ 0.00000 0.00000 0.08224 0.00000 0.00000
42 9PX 0.00268 0.00000 0.00000 0.00239 0.00000
43 9PY 0.00000 0.00268 0.00000 0.00000 0.00239
44 9PZ 0.00000 0.00000 -0.00196 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.02927 0.00000 0.00000
46 10D+1 -0.01725 0.00000 0.00000 -0.01667 0.00000
47 10D-1 0.00000 -0.01725 0.00000 0.00000 -0.01667
48 10D+2 0.00000 0.02618 0.00000 0.00000 0.02386
49 10D-2 0.02618 0.00000 0.00000 0.02386 0.00000
50 11D 0 0.00000 0.00000 0.00835 0.00000 0.00000
51 11D+1 0.00449 0.00000 0.00000 0.00590 0.00000
52 11D-1 0.00000 0.00449 0.00000 0.00000 0.00590
53 11D+2 0.00000 0.01788 0.00000 0.00000 0.01565
54 11D-2 0.01788 0.00000 0.00000 0.01565 0.00000
55 3 H 1S 0.00000 -0.00126 -0.01899 0.00000 -0.02642
56 2S 0.00000 0.00316 -0.01645 0.00000 -0.00438
57 3S 0.00000 -0.00258 0.00291 0.00000 -0.00156
58 4PX 0.00007 0.00000 0.00000 -0.00026 0.00000
59 4PY 0.00000 -0.00008 0.00039 0.00000 0.00107
60 4PZ 0.00000 0.00020 -0.00175 0.00000 0.00078
61 5PX 0.00208 0.00000 0.00000 0.00168 0.00000
62 5PY 0.00000 -0.00202 0.00032 0.00000 -0.00246
63 5PZ 0.00000 -0.00225 0.00036 0.00000 -0.00337
64 4 H 1S 0.00109 0.00063 -0.01899 0.02288 0.01321
65 2S -0.00274 -0.00158 -0.01645 0.00379 0.00219
66 3S 0.00223 0.00129 0.00291 0.00135 0.00078
67 4PX -0.00004 -0.00006 -0.00034 0.00074 0.00058
68 4PY -0.00006 0.00003 -0.00020 0.00058 0.00007
69 4PZ -0.00017 -0.00010 -0.00175 -0.00067 -0.00039
70 5PX -0.00099 -0.00178 -0.00028 -0.00142 -0.00179
71 5PY -0.00178 0.00106 -0.00016 -0.00179 0.00065
72 5PZ 0.00194 0.00112 0.00036 0.00292 0.00168
73 5 H 1S -0.00109 0.00063 -0.01899 -0.02288 0.01321
74 2S 0.00274 -0.00158 -0.01645 -0.00379 0.00219
75 3S -0.00223 0.00129 0.00291 -0.00135 0.00078
76 4PX -0.00004 0.00006 0.00034 0.00074 -0.00058
77 4PY 0.00006 0.00003 -0.00020 -0.00058 0.00007
78 4PZ 0.00017 -0.00010 -0.00175 0.00067 -0.00039
79 5PX -0.00099 0.00178 0.00028 -0.00142 0.00179
80 5PY 0.00178 0.00106 -0.00016 0.00179 0.00065
81 5PZ -0.00194 0.00112 0.00036 -0.00292 0.00168
82 6 H 1S 0.00000 -0.12092 -0.04387 0.00000 -0.10936
83 2S 0.00000 -0.03437 -0.02643 0.00000 -0.03049
84 3S 0.00000 0.00371 0.00027 0.00000 0.00277
85 4PX 0.00153 0.00000 0.00000 0.00136 0.00000
86 4PY 0.00000 -0.00548 -0.00253 0.00000 -0.00492
87 4PZ 0.00000 -0.00288 0.00115 0.00000 -0.00264
88 5PX 0.00094 0.00000 0.00000 0.00043 0.00000
89 5PY 0.00000 0.00314 -0.00065 0.00000 0.00319
90 5PZ 0.00000 0.00641 -0.00127 0.00000 0.00624
91 7 H 1S -0.10472 0.06046 -0.04387 -0.09471 0.05468
92 2S -0.02976 0.01718 -0.02643 -0.02640 0.01524
93 3S 0.00322 -0.00186 0.00027 0.00240 -0.00139
94 4PX -0.00373 0.00304 -0.00219 -0.00335 0.00272
95 4PY 0.00304 -0.00022 0.00127 0.00272 -0.00021
96 4PZ -0.00250 0.00144 0.00115 -0.00228 0.00132
97 5PX 0.00259 -0.00095 -0.00056 0.00250 -0.00120
98 5PY -0.00095 0.00149 0.00033 -0.00120 0.00112
99 5PZ 0.00555 -0.00320 -0.00127 0.00540 -0.00312
100 8 H 1S 0.10472 0.06046 -0.04387 0.09471 0.05468
101 2S 0.02976 0.01718 -0.02643 0.02640 0.01524
102 3S -0.00322 -0.00186 0.00027 -0.00240 -0.00139
103 4PX -0.00373 -0.00304 0.00219 -0.00335 -0.00272
104 4PY -0.00304 -0.00022 0.00127 -0.00272 -0.00021
105 4PZ 0.00250 0.00144 0.00115 0.00228 0.00132
106 5PX 0.00259 0.00095 0.00056 0.00250 0.00120
107 5PY 0.00095 0.00149 0.00033 0.00120 0.00112
108 5PZ -0.00555 -0.00320 -0.00127 -0.00540 -0.00312
41 42 43 44 45
41 8PZ 0.05744
42 9PX 0.00000 0.00006
43 9PY 0.00000 0.00000 0.00006
44 9PZ -0.00118 0.00000 0.00000 0.00005
45 10D 0 0.02005 0.00000 0.00000 -0.00047 0.00719
46 10D+1 0.00000 -0.00042 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 -0.00042 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00063 0.00000 0.00000
49 10D-2 0.00000 0.00063 0.00000 0.00000 0.00000
50 11D 0 0.00603 0.00000 0.00000 -0.00010 0.00203
51 11D+1 0.00000 0.00011 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00011 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00043 0.00000 0.00000
54 11D-2 0.00000 0.00043 0.00000 0.00000 0.00000
55 3 H 1S -0.00851 0.00000 -0.00009 0.00035 -0.00194
56 2S -0.00939 0.00000 0.00006 0.00027 -0.00291
57 3S 0.00227 0.00000 -0.00006 -0.00005 0.00091
58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PY -0.00008 0.00000 0.00000 -0.00001 -0.00013
60 4PZ -0.00125 0.00000 0.00001 0.00003 -0.00049
61 5PX 0.00000 0.00005 0.00000 0.00000 0.00000
62 5PY 0.00022 0.00000 -0.00005 0.00000 0.00005
63 5PZ 0.00008 0.00000 -0.00006 -0.00001 0.00005
64 4 H 1S -0.00851 0.00007 0.00004 0.00035 -0.00194
65 2S -0.00939 -0.00005 -0.00003 0.00027 -0.00291
66 3S 0.00227 0.00005 0.00003 -0.00005 0.00091
67 4PX 0.00007 0.00000 0.00000 0.00001 0.00012
68 4PY 0.00004 0.00000 0.00000 0.00000 0.00007
69 4PZ -0.00125 -0.00001 0.00000 0.00003 -0.00049
70 5PX -0.00019 -0.00002 -0.00004 0.00000 -0.00005
71 5PY -0.00011 -0.00004 0.00002 0.00000 -0.00003
72 5PZ 0.00008 0.00005 0.00003 -0.00001 0.00005
73 5 H 1S -0.00851 -0.00007 0.00004 0.00035 -0.00194
74 2S -0.00939 0.00005 -0.00003 0.00027 -0.00291
75 3S 0.00227 -0.00005 0.00003 -0.00005 0.00091
76 4PX -0.00007 0.00000 0.00000 -0.00001 -0.00012
77 4PY 0.00004 0.00000 0.00000 0.00000 0.00007
78 4PZ -0.00125 0.00001 0.00000 0.00003 -0.00049
79 5PX 0.00019 -0.00002 0.00004 0.00000 0.00005
80 5PY -0.00011 0.00004 0.00002 0.00000 -0.00003
81 5PZ 0.00008 -0.00005 0.00003 -0.00001 0.00005
82 6 H 1S -0.03269 0.00000 -0.00289 0.00062 -0.01044
83 2S -0.01890 0.00000 -0.00081 0.00042 -0.00633
84 3S -0.00015 0.00000 0.00009 0.00001 0.00000
85 4PX 0.00000 0.00004 0.00000 0.00000 0.00000
86 4PY -0.00198 0.00000 -0.00013 0.00003 -0.00059
87 4PZ 0.00067 0.00000 -0.00007 -0.00002 0.00028
88 5PX 0.00000 0.00002 0.00000 0.00000 0.00000
89 5PY -0.00047 0.00000 0.00008 0.00002 -0.00017
90 5PZ -0.00102 0.00000 0.00015 0.00002 -0.00037
91 7 H 1S -0.03269 -0.00251 0.00145 0.00062 -0.01044
92 2S -0.01890 -0.00071 0.00041 0.00042 -0.00633
93 3S -0.00015 0.00008 -0.00004 0.00001 0.00000
94 4PX -0.00172 -0.00009 0.00007 0.00003 -0.00052
95 4PY 0.00099 0.00007 -0.00001 -0.00002 0.00030
96 4PZ 0.00067 -0.00006 0.00003 -0.00002 0.00028
97 5PX -0.00040 0.00006 -0.00003 0.00002 -0.00015
98 5PY 0.00023 -0.00003 0.00004 -0.00001 0.00009
99 5PZ -0.00102 0.00013 -0.00008 0.00002 -0.00037
100 8 H 1S -0.03269 0.00251 0.00145 0.00062 -0.01044
101 2S -0.01890 0.00071 0.00041 0.00042 -0.00633
102 3S -0.00015 -0.00008 -0.00004 0.00001 0.00000
103 4PX 0.00172 -0.00009 -0.00007 -0.00003 0.00052
104 4PY 0.00099 -0.00007 -0.00001 -0.00002 0.00030
105 4PZ 0.00067 0.00006 0.00003 -0.00002 0.00028
106 5PX 0.00040 0.00006 0.00003 -0.00002 0.00015
107 5PY 0.00023 0.00003 0.00004 -0.00001 0.00009
108 5PZ -0.00102 -0.00013 -0.00008 0.00002 -0.00037
46 47 48 49 50
46 10D+1 0.00300
47 10D-1 0.00000 0.00300
48 10D+2 0.00000 -0.00418 0.00621
49 10D-2 -0.00418 0.00000 0.00000 0.00621
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00066
51 11D+1 -0.00118 0.00000 0.00000 0.00124 0.00000
52 11D-1 0.00000 -0.00118 0.00124 0.00000 0.00000
53 11D+2 0.00000 -0.00269 0.00418 0.00000 0.00000
54 11D-2 -0.00269 0.00000 0.00000 0.00418 0.00000
55 3 H 1S 0.00000 0.00666 -0.00263 0.00000 -0.00096
56 2S 0.00000 0.00135 0.00008 0.00000 -0.00099
57 3S 0.00000 0.00021 -0.00054 0.00000 0.00021
58 4PX 0.00007 0.00000 0.00000 -0.00001 0.00000
59 4PY 0.00000 -0.00028 0.00009 0.00000 0.00001
60 4PZ 0.00000 -0.00018 0.00010 0.00000 -0.00012
61 5PX -0.00028 0.00000 0.00000 0.00048 0.00000
62 5PY 0.00000 0.00048 -0.00054 0.00000 0.00003
63 5PZ 0.00000 0.00070 -0.00066 0.00000 -0.00001
64 4 H 1S -0.00576 -0.00333 0.00131 0.00228 -0.00096
65 2S -0.00117 -0.00067 -0.00004 -0.00007 -0.00099
66 3S -0.00018 -0.00010 0.00027 0.00047 0.00021
67 4PX -0.00019 -0.00015 0.00004 0.00006 -0.00001
68 4PY -0.00015 -0.00002 0.00001 0.00004 0.00000
69 4PZ 0.00016 0.00009 -0.00005 -0.00009 -0.00012
70 5PX 0.00029 0.00033 -0.00044 -0.00028 -0.00002
71 5PY 0.00033 -0.00009 0.00022 -0.00044 -0.00001
72 5PZ -0.00060 -0.00035 0.00033 0.00057 -0.00001
73 5 H 1S 0.00576 -0.00333 0.00131 -0.00228 -0.00096
74 2S 0.00117 -0.00067 -0.00004 0.00007 -0.00099
75 3S 0.00018 -0.00010 0.00027 -0.00047 0.00021
76 4PX -0.00019 0.00015 -0.00004 0.00006 0.00001
77 4PY 0.00015 -0.00002 0.00001 -0.00004 0.00000
78 4PZ -0.00016 0.00009 -0.00005 0.00009 -0.00012
79 5PX 0.00029 -0.00033 0.00044 -0.00028 0.00002
80 5PY -0.00033 -0.00009 0.00022 0.00044 -0.00001
81 5PZ 0.00060 -0.00035 0.00033 -0.00057 -0.00001
82 6 H 1S 0.00000 0.01910 -0.02862 0.00000 -0.00381
83 2S 0.00000 0.00526 -0.00810 0.00000 -0.00207
84 3S 0.00000 -0.00044 0.00082 0.00000 -0.00005
85 4PX -0.00024 0.00000 0.00000 0.00036 0.00000
86 4PY 0.00000 0.00086 -0.00129 0.00000 -0.00025
87 4PZ 0.00000 0.00046 -0.00068 0.00000 0.00005
88 5PX -0.00004 0.00000 0.00000 0.00019 0.00000
89 5PY 0.00000 -0.00059 0.00076 0.00000 -0.00004
90 5PZ 0.00000 -0.00113 0.00156 0.00000 -0.00011
91 7 H 1S 0.01654 -0.00955 0.01431 -0.02478 -0.00381
92 2S 0.00456 -0.00263 0.00405 -0.00702 -0.00207
93 3S -0.00038 0.00022 -0.00041 0.00071 -0.00005
94 4PX 0.00058 -0.00047 0.00072 -0.00088 -0.00021
95 4PY -0.00047 0.00004 -0.00005 0.00072 0.00012
96 4PZ 0.00040 -0.00023 0.00034 -0.00059 0.00005
97 5PX -0.00045 0.00024 -0.00025 0.00062 -0.00004
98 5PY 0.00024 -0.00018 0.00033 -0.00025 0.00002
99 5PZ -0.00098 0.00056 -0.00078 0.00135 -0.00011
100 8 H 1S -0.01654 -0.00955 0.01431 0.02478 -0.00381
101 2S -0.00456 -0.00263 0.00405 0.00702 -0.00207
102 3S 0.00038 0.00022 -0.00041 -0.00071 -0.00005
103 4PX 0.00058 0.00047 -0.00072 -0.00088 0.00021
104 4PY 0.00047 0.00004 -0.00005 -0.00072 0.00012
105 4PZ -0.00040 -0.00023 0.00034 0.00059 0.00005
106 5PX -0.00045 -0.00024 0.00025 0.00062 0.00004
107 5PY -0.00024 -0.00018 0.00033 0.00025 0.00002
108 5PZ 0.00098 0.00056 -0.00078 -0.00135 -0.00011
51 52 53 54 55
51 11D+1 0.00089
52 11D-1 0.00000 0.00089
53 11D+2 0.00000 0.00060 0.00291
54 11D-2 0.00060 0.00000 0.00000 0.00291
55 3 H 1S 0.00000 -0.00965 0.00158 0.00000 0.17919
56 2S 0.00000 -0.00261 0.00102 0.00000 0.05814
57 3S 0.00000 0.00018 -0.00046 0.00000 -0.00082
58 4PX -0.00012 0.00000 0.00000 0.00003 0.00000
59 4PY 0.00000 0.00043 -0.00009 0.00000 -0.00983
60 4PZ 0.00000 0.00024 -0.00001 0.00000 -0.00396
61 5PX 0.00002 0.00000 0.00000 0.00035 0.00000
62 5PY 0.00000 -0.00033 -0.00028 0.00000 0.00287
63 5PZ 0.00000 -0.00061 -0.00027 0.00000 0.00629
64 4 H 1S 0.00836 0.00482 -0.00079 -0.00137 -0.01882
65 2S 0.00226 0.00130 -0.00051 -0.00088 0.00188
66 3S -0.00015 -0.00009 0.00023 0.00040 0.00498
67 4PX 0.00029 0.00024 -0.00005 -0.00006 0.00005
68 4PY 0.00024 0.00002 0.00000 -0.00005 0.00169
69 4PZ -0.00020 -0.00012 0.00001 0.00001 0.00076
70 5PX -0.00024 -0.00015 -0.00027 -0.00012 0.00159
71 5PY -0.00015 -0.00007 0.00019 -0.00027 0.00186
72 5PZ 0.00052 0.00030 0.00013 0.00023 -0.00435
73 5 H 1S -0.00836 0.00482 -0.00079 0.00137 -0.01882
74 2S -0.00226 0.00130 -0.00051 0.00088 0.00188
75 3S 0.00015 -0.00009 0.00023 -0.00040 0.00498
76 4PX 0.00029 -0.00024 0.00005 -0.00006 -0.00005
77 4PY -0.00024 0.00002 0.00000 0.00005 0.00169
78 4PZ 0.00020 -0.00012 0.00001 -0.00001 0.00076
79 5PX -0.00024 0.00015 0.00027 -0.00012 -0.00159
80 5PY 0.00015 -0.00007 0.00019 0.00027 0.00186
81 5PZ -0.00052 0.00030 0.00013 -0.00023 -0.00435
82 6 H 1S 0.00000 -0.00541 -0.01939 0.00000 0.01131
83 2S 0.00000 -0.00128 -0.00559 0.00000 0.00139
84 3S 0.00000 -0.00005 0.00063 0.00000 0.00095
85 4PX 0.00006 0.00000 0.00000 0.00025 0.00000
86 4PY 0.00000 -0.00023 -0.00088 0.00000 0.00034
87 4PZ 0.00000 -0.00014 -0.00046 0.00000 0.00012
88 5PX -0.00012 0.00000 0.00000 0.00019 0.00000
89 5PY 0.00000 0.00029 0.00046 0.00000 -0.00242
90 5PZ 0.00000 0.00046 0.00099 0.00000 -0.00360
91 7 H 1S -0.00468 0.00270 0.00970 -0.01680 -0.00024
92 2S -0.00111 0.00064 0.00280 -0.00484 0.00387
93 3S -0.00004 0.00002 -0.00031 0.00054 -0.00296
94 4PX -0.00016 0.00013 0.00049 -0.00060 0.00003
95 4PY 0.00013 -0.00001 -0.00003 0.00049 -0.00002
96 4PZ -0.00012 0.00007 0.00023 -0.00040 -0.00043
97 5PX 0.00018 -0.00018 -0.00012 0.00039 0.00195
98 5PY -0.00018 -0.00002 0.00025 -0.00012 0.00111
99 5PZ 0.00040 -0.00023 -0.00050 0.00086 0.00059
100 8 H 1S 0.00468 0.00270 0.00970 0.01680 -0.00024
101 2S 0.00111 0.00064 0.00280 0.00484 0.00387
102 3S 0.00004 0.00002 -0.00031 -0.00054 -0.00296
103 4PX -0.00016 -0.00013 -0.00049 -0.00060 -0.00003
104 4PY -0.00013 -0.00001 -0.00003 -0.00049 -0.00002
105 4PZ 0.00012 0.00007 0.00023 0.00040 -0.00043
106 5PX 0.00018 0.00018 0.00012 0.00039 -0.00195
107 5PY 0.00018 -0.00002 0.00025 0.00012 0.00111
108 5PZ -0.00040 -0.00023 -0.00050 -0.00086 0.00059
56 57 58 59 60
56 2S 0.02059
57 3S -0.00009 0.00056
58 4PX 0.00000 0.00000 0.00002
59 4PY -0.00328 -0.00011 0.00000 0.00060
60 4PZ -0.00107 -0.00004 0.00000 0.00023 0.00013
61 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
62 5PY 0.00059 -0.00011 0.00000 -0.00011 -0.00008
63 5PZ 0.00153 -0.00022 0.00000 -0.00026 -0.00017
64 4 H 1S 0.00188 0.00498 -0.00144 -0.00089 0.00076
65 2S 0.00433 0.00165 -0.00041 -0.00075 0.00026
66 3S 0.00165 0.00029 0.00004 -0.00038 -0.00017
67 4PX 0.00044 0.00035 -0.00005 -0.00014 0.00000
68 4PY 0.00073 0.00015 -0.00004 -0.00015 -0.00004
69 4PZ 0.00026 -0.00017 0.00003 0.00002 0.00002
70 5PX 0.00049 0.00004 0.00003 -0.00009 -0.00003
71 5PY 0.00062 -0.00005 0.00001 -0.00009 -0.00004
72 5PZ -0.00138 0.00002 -0.00008 0.00022 0.00009
73 5 H 1S 0.00188 0.00498 0.00144 -0.00089 0.00076
74 2S 0.00433 0.00165 0.00041 -0.00075 0.00026
75 3S 0.00165 0.00029 -0.00004 -0.00038 -0.00017
76 4PX -0.00044 -0.00035 -0.00005 0.00014 0.00000
77 4PY 0.00073 0.00015 0.00004 -0.00015 -0.00004
78 4PZ 0.00026 -0.00017 -0.00003 0.00002 0.00002
79 5PX -0.00049 -0.00004 0.00003 0.00009 0.00003
80 5PY 0.00062 -0.00005 -0.00001 -0.00009 -0.00004
81 5PZ -0.00138 0.00002 0.00008 0.00022 0.00009
82 6 H 1S 0.00139 0.00095 0.00000 -0.00034 -0.00012
83 2S 0.00103 -0.00002 0.00000 0.00003 0.00023
84 3S -0.00002 -0.00032 0.00000 -0.00001 -0.00007
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY -0.00003 0.00001 0.00000 -0.00001 -0.00001
87 4PZ -0.00023 0.00007 0.00000 -0.00001 -0.00005
88 5PX 0.00000 0.00000 0.00003 0.00000 0.00000
89 5PY -0.00056 -0.00004 0.00000 0.00011 0.00007
90 5PZ -0.00084 -0.00018 0.00000 0.00020 0.00012
91 7 H 1S 0.00387 -0.00296 0.00001 -0.00004 0.00043
92 2S 0.00339 -0.00130 -0.00004 -0.00014 0.00025
93 3S -0.00130 -0.00007 0.00003 0.00017 0.00002
94 4PX 0.00014 -0.00017 0.00000 -0.00001 0.00001
95 4PY -0.00004 0.00006 0.00000 0.00000 0.00000
96 4PZ -0.00025 -0.00002 0.00000 0.00001 -0.00003
97 5PX 0.00055 -0.00007 -0.00001 -0.00008 -0.00004
98 5PY 0.00035 -0.00005 0.00002 -0.00006 -0.00003
99 5PZ 0.00006 -0.00008 -0.00003 0.00002 0.00000
100 8 H 1S 0.00387 -0.00296 -0.00001 -0.00004 0.00043
101 2S 0.00339 -0.00130 0.00004 -0.00014 0.00025
102 3S -0.00130 -0.00007 -0.00003 0.00017 0.00002
103 4PX -0.00014 0.00017 0.00000 0.00001 -0.00001
104 4PY -0.00004 0.00006 0.00000 0.00000 0.00000
105 4PZ -0.00025 -0.00002 0.00000 0.00001 -0.00003
106 5PX -0.00055 0.00007 -0.00001 0.00008 0.00004
107 5PY 0.00035 -0.00005 -0.00002 -0.00006 -0.00003
108 5PZ 0.00006 -0.00008 0.00003 0.00002 0.00000
61 62 63 64 65
61 5PX 0.00005
62 5PY 0.00000 0.00016
63 5PZ 0.00000 0.00024 0.00047
64 4 H 1S -0.00081 -0.00231 -0.00435 0.17919
65 2S -0.00029 -0.00074 -0.00138 0.05814 0.02059
66 3S 0.00006 -0.00001 0.00002 -0.00082 -0.00009
67 4PX -0.00003 -0.00013 -0.00023 0.00851 0.00284
68 4PY -0.00002 -0.00003 -0.00004 0.00491 0.00164
69 4PZ 0.00002 0.00005 0.00009 -0.00396 -0.00107
70 5PX 0.00000 0.00005 0.00008 -0.00249 -0.00051
71 5PY -0.00003 0.00001 0.00006 -0.00144 -0.00030
72 5PZ -0.00001 -0.00010 -0.00017 0.00629 0.00153
73 5 H 1S 0.00081 -0.00231 -0.00435 -0.01882 0.00188
74 2S 0.00029 -0.00074 -0.00138 0.00188 0.00433
75 3S -0.00006 -0.00001 0.00002 0.00498 0.00165
76 4PX -0.00003 0.00013 0.00023 -0.00149 -0.00085
77 4PY 0.00002 -0.00003 -0.00004 -0.00080 0.00002
78 4PZ -0.00002 0.00005 0.00009 0.00076 0.00026
79 5PX 0.00000 -0.00005 -0.00008 -0.00240 -0.00078
80 5PY 0.00003 0.00001 0.00006 0.00045 0.00011
81 5PZ 0.00001 -0.00010 -0.00017 -0.00435 -0.00138
82 6 H 1S 0.00000 0.00242 0.00360 -0.00024 0.00387
83 2S 0.00000 0.00056 0.00084 0.00387 0.00339
84 3S 0.00000 0.00004 0.00018 -0.00296 -0.00130
85 4PX 0.00003 0.00000 0.00000 0.00001 -0.00004
86 4PY 0.00000 0.00011 0.00020 0.00004 0.00014
87 4PZ 0.00000 0.00007 0.00012 -0.00043 -0.00025
88 5PX 0.00004 0.00000 0.00000 -0.00193 -0.00058
89 5PY 0.00000 -0.00011 -0.00018 0.00113 0.00031
90 5PZ 0.00000 -0.00018 -0.00025 0.00059 0.00006
91 7 H 1S -0.00193 -0.00113 -0.00059 -0.00024 0.00387
92 2S -0.00058 -0.00031 -0.00006 0.00387 0.00339
93 3S 0.00008 0.00004 0.00008 -0.00296 -0.00130
94 4PX -0.00007 -0.00005 0.00001 0.00003 0.00010
95 4PY 0.00006 0.00000 -0.00003 -0.00001 -0.00011
96 4PZ -0.00004 -0.00002 0.00000 -0.00043 -0.00025
97 5PX 0.00004 0.00007 0.00013 0.00001 -0.00002
98 5PY 0.00000 0.00000 0.00003 -0.00224 -0.00065
99 5PZ 0.00009 0.00010 0.00016 0.00059 0.00006
100 8 H 1S 0.00193 -0.00113 -0.00059 0.01131 0.00139
101 2S 0.00058 -0.00031 -0.00006 0.00139 0.00103
102 3S -0.00008 0.00004 0.00008 0.00095 -0.00002
103 4PX -0.00007 0.00005 -0.00001 -0.00029 0.00003
104 4PY -0.00006 0.00000 -0.00003 -0.00017 0.00002
105 4PZ 0.00004 -0.00002 0.00000 0.00012 -0.00023
106 5PX 0.00004 -0.00007 -0.00013 0.00210 0.00049
107 5PY 0.00000 0.00000 0.00003 0.00121 0.00028
108 5PZ -0.00009 0.00010 0.00016 -0.00360 -0.00084
66 67 68 69 70
66 3S 0.00056
67 4PX 0.00010 0.00046
68 4PY 0.00006 0.00025 0.00017
69 4PZ -0.00004 -0.00020 -0.00012 0.00013
70 5PX 0.00009 -0.00008 -0.00005 0.00007 0.00013
71 5PY 0.00005 -0.00005 -0.00002 0.00004 0.00005
72 5PZ -0.00022 0.00023 0.00013 -0.00017 -0.00021
73 5 H 1S 0.00498 0.00149 -0.00080 0.00076 0.00240
74 2S 0.00165 0.00085 0.00002 0.00026 0.00078
75 3S 0.00029 0.00031 0.00023 -0.00017 -0.00002
76 4PX -0.00031 -0.00021 -0.00005 0.00004 -0.00009
77 4PY 0.00023 0.00005 0.00000 0.00002 0.00009
78 4PZ -0.00017 -0.00004 0.00002 0.00002 -0.00005
79 5PX 0.00002 -0.00009 -0.00009 0.00005 0.00002
80 5PY 0.00006 0.00001 0.00004 -0.00001 -0.00004
81 5PZ 0.00002 -0.00015 -0.00017 0.00009 0.00009
82 6 H 1S -0.00296 0.00003 0.00002 0.00043 0.00195
83 2S -0.00130 0.00014 0.00004 0.00025 0.00055
84 3S -0.00007 -0.00017 -0.00006 0.00002 -0.00007
85 4PX 0.00003 0.00000 0.00000 0.00000 -0.00001
86 4PY -0.00017 0.00001 0.00000 0.00001 0.00008
87 4PZ -0.00002 -0.00001 0.00000 -0.00003 0.00004
88 5PX 0.00008 -0.00007 -0.00006 0.00004 0.00004
89 5PY -0.00004 0.00005 0.00000 -0.00002 -0.00007
90 5PZ -0.00008 -0.00001 -0.00003 0.00000 -0.00013
91 7 H 1S -0.00296 0.00003 0.00001 0.00043 0.00001
92 2S -0.00130 0.00010 0.00011 0.00025 -0.00002
93 3S -0.00007 -0.00014 -0.00011 0.00002 0.00000
94 4PX -0.00014 0.00001 0.00001 0.00000 -0.00002
95 4PY 0.00011 -0.00001 0.00000 0.00000 -0.00002
96 4PZ -0.00002 0.00000 0.00000 -0.00003 0.00000
97 5PX 0.00000 -0.00002 0.00002 0.00000 -0.00002
98 5PY 0.00008 -0.00008 -0.00005 0.00005 0.00003
99 5PZ -0.00008 -0.00003 0.00001 0.00000 -0.00004
100 8 H 1S 0.00095 0.00029 0.00017 -0.00012 -0.00210
101 2S -0.00002 -0.00003 -0.00002 0.00023 -0.00049
102 3S -0.00032 0.00001 0.00000 -0.00007 -0.00004
103 4PX -0.00001 -0.00001 -0.00001 0.00001 0.00009
104 4PY 0.00000 -0.00001 0.00000 0.00001 0.00004
105 4PZ 0.00007 0.00001 0.00001 -0.00005 -0.00006
106 5PX 0.00004 0.00009 0.00004 -0.00006 -0.00008
107 5PY 0.00002 0.00004 0.00005 -0.00004 -0.00006
108 5PZ -0.00018 -0.00017 -0.00010 0.00012 0.00016
71 72 73 74 75
71 5PY 0.00008
72 5PZ -0.00012 0.00047
73 5 H 1S 0.00045 -0.00435 0.17919
74 2S 0.00011 -0.00138 0.05814 0.02059
75 3S 0.00006 0.00002 -0.00082 -0.00009 0.00056
76 4PX -0.00001 0.00015 -0.00851 -0.00284 -0.00010
77 4PY 0.00004 -0.00017 0.00491 0.00164 0.00006
78 4PZ -0.00001 0.00009 -0.00396 -0.00107 -0.00004
79 5PX 0.00004 -0.00009 0.00249 0.00051 -0.00009
80 5PY -0.00001 0.00004 -0.00144 -0.00030 0.00005
81 5PZ 0.00004 -0.00017 0.00629 0.00153 -0.00022
82 6 H 1S -0.00111 -0.00059 -0.00024 0.00387 -0.00296
83 2S -0.00035 -0.00006 0.00387 0.00339 -0.00130
84 3S 0.00005 0.00008 -0.00296 -0.00130 -0.00007
85 4PX -0.00002 0.00003 -0.00001 0.00004 -0.00003
86 4PY -0.00006 0.00002 0.00004 0.00014 -0.00017
87 4PZ -0.00003 0.00000 -0.00043 -0.00025 -0.00002
88 5PX 0.00000 -0.00009 0.00193 0.00058 -0.00008
89 5PY 0.00000 0.00010 0.00113 0.00031 -0.00004
90 5PZ 0.00003 0.00016 0.00059 0.00006 -0.00008
91 7 H 1S 0.00224 -0.00059 0.01131 0.00139 0.00095
92 2S 0.00065 -0.00006 0.00139 0.00103 -0.00002
93 3S -0.00008 0.00008 0.00095 -0.00002 -0.00032
94 4PX 0.00008 0.00003 0.00029 -0.00003 0.00001
95 4PY -0.00005 0.00001 -0.00017 0.00002 0.00000
96 4PZ 0.00005 0.00000 0.00012 -0.00023 0.00007
97 5PX -0.00003 0.00004 -0.00210 -0.00049 -0.00004
98 5PY 0.00006 -0.00012 0.00121 0.00028 0.00002
99 5PZ -0.00012 0.00016 -0.00360 -0.00084 -0.00018
100 8 H 1S -0.00121 0.00360 -0.00024 0.00387 -0.00296
101 2S -0.00028 0.00084 0.00387 0.00339 -0.00130
102 3S -0.00002 0.00018 -0.00296 -0.00130 -0.00007
103 4PX 0.00004 -0.00017 -0.00003 -0.00010 0.00014
104 4PY 0.00005 -0.00010 -0.00001 -0.00011 0.00011
105 4PZ -0.00004 0.00012 -0.00043 -0.00025 -0.00002
106 5PX -0.00006 0.00016 -0.00001 0.00002 0.00000
107 5PY 0.00000 0.00009 -0.00224 -0.00065 0.00008
108 5PZ 0.00009 -0.00025 0.00059 0.00006 -0.00008
76 77 78 79 80
76 4PX 0.00046
77 4PY -0.00025 0.00017
78 4PZ 0.00020 -0.00012 0.00013
79 5PX -0.00008 0.00005 -0.00007 0.00013
80 5PY 0.00005 -0.00002 0.00004 -0.00005 0.00008
81 5PZ -0.00023 0.00013 -0.00017 0.00021 -0.00012
82 6 H 1S -0.00003 0.00002 0.00043 -0.00195 -0.00111
83 2S -0.00014 0.00004 0.00025 -0.00055 -0.00035
84 3S 0.00017 -0.00006 0.00002 0.00007 0.00005
85 4PX 0.00000 0.00000 0.00000 -0.00001 0.00002
86 4PY -0.00001 0.00000 0.00001 -0.00008 -0.00006
87 4PZ 0.00001 0.00000 -0.00003 -0.00004 -0.00003
88 5PX -0.00007 0.00006 -0.00004 0.00004 0.00000
89 5PY -0.00005 0.00000 -0.00002 0.00007 0.00000
90 5PZ 0.00001 -0.00003 0.00000 0.00013 0.00003
91 7 H 1S -0.00029 0.00017 -0.00012 0.00210 -0.00121
92 2S 0.00003 -0.00002 0.00023 0.00049 -0.00028
93 3S -0.00001 0.00000 -0.00007 0.00004 -0.00002
94 4PX -0.00001 0.00001 -0.00001 0.00009 -0.00004
95 4PY 0.00001 0.00000 0.00001 -0.00004 0.00005
96 4PZ -0.00001 0.00001 -0.00005 0.00006 -0.00004
97 5PX 0.00009 -0.00004 0.00006 -0.00008 0.00006
98 5PY -0.00004 0.00005 -0.00004 0.00006 0.00000
99 5PZ 0.00017 -0.00010 0.00012 -0.00016 0.00009
100 8 H 1S -0.00003 0.00001 0.00043 -0.00001 0.00224
101 2S -0.00010 0.00011 0.00025 0.00002 0.00065
102 3S 0.00014 -0.00011 0.00002 0.00000 -0.00008
103 4PX 0.00001 -0.00001 0.00000 -0.00002 -0.00008
104 4PY 0.00001 0.00000 0.00000 0.00002 -0.00005
105 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00005
106 5PX -0.00002 -0.00002 0.00000 -0.00002 0.00003
107 5PY 0.00008 -0.00005 0.00005 -0.00003 0.00006
108 5PZ 0.00003 0.00001 0.00000 0.00004 -0.00012
81 82 83 84 85
81 5PZ 0.00047
82 6 H 1S -0.00059 0.17919
83 2S -0.00006 0.05814 0.02059
84 3S 0.00008 -0.00082 -0.00009 0.00056
85 4PX -0.00003 0.00000 0.00000 0.00000 0.00002
86 4PY 0.00002 0.00983 0.00328 0.00011 0.00000
87 4PZ 0.00000 0.00396 0.00107 0.00004 0.00000
88 5PX 0.00009 0.00000 0.00000 0.00000 0.00001
89 5PY 0.00010 -0.00287 -0.00059 0.00011 0.00000
90 5PZ 0.00016 -0.00629 -0.00153 0.00022 0.00000
91 7 H 1S 0.00360 -0.01882 0.00188 0.00498 -0.00144
92 2S 0.00084 0.00188 0.00433 0.00165 -0.00041
93 3S 0.00018 0.00498 0.00165 0.00029 0.00004
94 4PX 0.00017 0.00005 0.00044 0.00035 -0.00005
95 4PY -0.00010 -0.00169 -0.00073 -0.00015 0.00004
96 4PZ 0.00012 -0.00076 -0.00026 0.00017 -0.00003
97 5PX -0.00016 0.00159 0.00049 0.00004 0.00003
98 5PY 0.00009 -0.00186 -0.00062 0.00005 -0.00001
99 5PZ -0.00025 0.00435 0.00138 -0.00002 0.00008
100 8 H 1S -0.00059 -0.01882 0.00188 0.00498 0.00144
101 2S -0.00006 0.00188 0.00433 0.00165 0.00041
102 3S 0.00008 0.00498 0.00165 0.00029 -0.00004
103 4PX -0.00003 -0.00005 -0.00044 -0.00035 -0.00005
104 4PY 0.00001 -0.00169 -0.00073 -0.00015 -0.00004
105 4PZ 0.00000 -0.00076 -0.00026 0.00017 0.00003
106 5PX -0.00004 -0.00159 -0.00049 -0.00004 0.00003
107 5PY -0.00012 -0.00186 -0.00062 0.00005 0.00001
108 5PZ 0.00016 0.00435 0.00138 -0.00002 -0.00008
86 87 88 89 90
86 4PY 0.00060
87 4PZ 0.00023 0.00013
88 5PX 0.00000 0.00000 0.00005
89 5PY -0.00011 -0.00008 0.00000 0.00016
90 5PZ -0.00026 -0.00017 0.00000 0.00024 0.00047
91 7 H 1S 0.00089 -0.00076 -0.00081 0.00231 0.00435
92 2S 0.00075 -0.00026 -0.00029 0.00074 0.00138
93 3S 0.00038 0.00017 0.00006 0.00001 -0.00002
94 4PX 0.00014 0.00000 -0.00003 0.00013 0.00023
95 4PY -0.00015 -0.00004 0.00002 -0.00003 -0.00004
96 4PZ 0.00002 0.00002 -0.00002 0.00005 0.00009
97 5PX 0.00009 0.00003 0.00000 -0.00005 -0.00008
98 5PY -0.00009 -0.00004 0.00003 0.00001 0.00006
99 5PZ 0.00022 0.00009 0.00001 -0.00010 -0.00017
100 8 H 1S 0.00089 -0.00076 0.00081 0.00231 0.00435
101 2S 0.00075 -0.00026 0.00029 0.00074 0.00138
102 3S 0.00038 0.00017 -0.00006 0.00001 -0.00002
103 4PX -0.00014 0.00000 -0.00003 -0.00013 -0.00023
104 4PY -0.00015 -0.00004 -0.00002 -0.00003 -0.00004
105 4PZ 0.00002 0.00002 0.00002 0.00005 0.00009
106 5PX -0.00009 -0.00003 0.00000 0.00005 0.00008
107 5PY -0.00009 -0.00004 -0.00003 0.00001 0.00006
108 5PZ 0.00022 0.00009 -0.00001 -0.00010 -0.00017
91 92 93 94 95
91 7 H 1S 0.17919
92 2S 0.05814 0.02059
93 3S -0.00082 -0.00009 0.00056
94 4PX 0.00851 0.00284 0.00010 0.00046
95 4PY -0.00491 -0.00164 -0.00006 -0.00025 0.00017
96 4PZ 0.00396 0.00107 0.00004 0.00020 -0.00012
97 5PX -0.00249 -0.00051 0.00009 -0.00008 0.00005
98 5PY 0.00144 0.00030 -0.00005 0.00005 -0.00002
99 5PZ -0.00629 -0.00153 0.00022 -0.00023 0.00013
100 8 H 1S -0.01882 0.00188 0.00498 0.00149 0.00080
101 2S 0.00188 0.00433 0.00165 0.00085 -0.00002
102 3S 0.00498 0.00165 0.00029 0.00031 -0.00023
103 4PX -0.00149 -0.00085 -0.00031 -0.00021 0.00005
104 4PY 0.00080 -0.00002 -0.00023 -0.00005 0.00000
105 4PZ -0.00076 -0.00026 0.00017 0.00004 0.00002
106 5PX -0.00240 -0.00078 0.00002 -0.00009 0.00009
107 5PY -0.00045 -0.00011 -0.00006 -0.00001 0.00004
108 5PZ 0.00435 0.00138 -0.00002 0.00015 -0.00017
96 97 98 99 100
96 4PZ 0.00013
97 5PX -0.00007 0.00013
98 5PY 0.00004 -0.00005 0.00008
99 5PZ -0.00017 0.00021 -0.00012 0.00047
100 8 H 1S -0.00076 0.00240 -0.00045 0.00435 0.17919
101 2S -0.00026 0.00078 -0.00011 0.00138 0.05814
102 3S 0.00017 -0.00002 -0.00006 -0.00002 -0.00082
103 4PX -0.00004 -0.00009 0.00001 -0.00015 -0.00851
104 4PY 0.00002 -0.00009 0.00004 -0.00017 -0.00491
105 4PZ 0.00002 0.00005 -0.00001 0.00009 0.00396
106 5PX -0.00005 0.00002 -0.00004 0.00009 0.00249
107 5PY -0.00001 0.00004 -0.00001 0.00004 0.00144
108 5PZ 0.00009 -0.00009 0.00004 -0.00017 -0.00629
101 102 103 104 105
101 2S 0.02059
102 3S -0.00009 0.00056
103 4PX -0.00284 -0.00010 0.00046
104 4PY -0.00164 -0.00006 0.00025 0.00017
105 4PZ 0.00107 0.00004 -0.00020 -0.00012 0.00013
106 5PX 0.00051 -0.00009 -0.00008 -0.00005 0.00007
107 5PY 0.00030 -0.00005 -0.00005 -0.00002 0.00004
108 5PZ -0.00153 0.00022 0.00023 0.00013 -0.00017
106 107 108
106 5PX 0.00013
107 5PY 0.00005 0.00008
108 5PZ -0.00021 -0.00012 0.00047
Beta Density Matrix:
1 2 3 4 5
1 1 Si 1S 1.07480
2 2S -0.28933 1.12135
3 3S 0.01334 -0.05156 0.17189
4 4S 0.02044 -0.08971 0.09016 0.05518
5 5S -0.00733 0.03041 -0.03542 -0.01851 0.00934
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 0.00021 -0.00148 0.00101 0.02848 0.00418
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 -0.00100 0.00490 -0.00832 -0.02223 0.00360
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 -0.00473 0.02324 0.00264 -0.01331 0.00004
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 -0.00082 0.00381 0.00050 0.00029 -0.00009
18 10D 0 0.00047 -0.00239 0.00199 0.00588 -0.00039
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 0.00100 -0.00488 -0.00152 0.00091 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 2 Si 1S 0.00042 -0.00165 0.00318 0.00105 -0.00142
29 2S -0.00165 0.00599 -0.01463 -0.00239 0.00813
30 3S 0.00318 -0.01463 0.01561 0.02935 0.01074
31 4S 0.00105 -0.00239 0.02935 0.02642 0.00000
32 5S -0.00142 0.00813 0.01074 0.00000 -0.00456
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ -0.00343 0.01413 -0.02610 -0.02211 0.01573
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00742 -0.03060 0.05509 0.04174 -0.01730
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00122 -0.00127 0.04480 0.02942 -0.01383
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ -0.00061 0.00281 -0.00074 -0.00082 0.00023
45 10D 0 0.00241 -0.00979 0.01803 0.01238 -0.00515
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00071 0.00391 0.00432 0.00247 -0.00143
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
55 3 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377
56 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454
57 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184
58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PY -0.00093 0.00394 -0.00669 -0.00323 0.00134
60 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY -0.00055 0.00219 -0.00065 -0.00029 0.00018
63 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032
64 4 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377
65 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454
66 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184
67 4PX 0.00080 -0.00341 0.00579 0.00279 -0.00116
68 4PY 0.00046 -0.00197 0.00334 0.00161 -0.00067
69 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061
70 5PX 0.00048 -0.00190 0.00057 0.00025 -0.00015
71 5PY 0.00028 -0.00110 0.00033 0.00015 -0.00009
72 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032
73 5 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377
74 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454
75 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184
76 4PX -0.00080 0.00341 -0.00579 -0.00279 0.00116
77 4PY 0.00046 -0.00197 0.00334 0.00161 -0.00067
78 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061
79 5PX -0.00048 0.00190 -0.00057 -0.00025 0.00015
80 5PY 0.00028 -0.00110 0.00033 0.00015 -0.00009
81 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032
82 6 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069
83 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537
84 3S -0.00010 0.00026 -0.00146 0.00014 0.00082
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY -0.00002 0.00004 -0.00033 0.00034 0.00075
87 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002
88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 5PY -0.00026 0.00123 -0.00042 -0.00031 0.00020
90 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060
91 7 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069
92 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537
93 3S -0.00010 0.00026 -0.00146 0.00014 0.00082
94 4PX -0.00002 0.00003 -0.00028 0.00029 0.00065
95 4PY 0.00001 -0.00002 0.00016 -0.00017 -0.00038
96 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002
97 5PX -0.00023 0.00106 -0.00036 -0.00026 0.00017
98 5PY 0.00013 -0.00061 0.00021 0.00015 -0.00010
99 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060
100 8 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069
101 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537
102 3S -0.00010 0.00026 -0.00146 0.00014 0.00082
103 4PX 0.00002 -0.00003 0.00028 -0.00029 -0.00065
104 4PY 0.00001 -0.00002 0.00016 -0.00017 -0.00038
105 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002
106 5PX 0.00023 -0.00106 0.00036 0.00026 -0.00017
107 5PY 0.00013 -0.00061 0.00021 0.00015 -0.00010
108 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060
6 7 8 9 10
6 6PX 1.01377
7 6PY 0.00000 1.01377
8 6PZ 0.00000 0.00000 1.01434
9 7PX -0.03226 0.00000 0.00000 0.11139
10 7PY 0.00000 -0.03226 0.00000 0.00000 0.11139
11 7PZ 0.00000 0.00000 -0.03525 0.00000 0.00000
12 8PX -0.04571 0.00000 0.00000 0.09930 0.00000
13 8PY 0.00000 -0.04571 0.00000 0.00000 0.09930
14 8PZ 0.00000 0.00000 -0.04270 0.00000 0.00000
15 9PX -0.00007 0.00000 0.00000 0.00268 0.00000
16 9PY 0.00000 -0.00007 0.00000 0.00000 0.00268
17 9PZ 0.00000 0.00000 0.00110 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.01245 0.00000 0.00000
19 10D+1 -0.00790 0.00000 0.00000 0.01725 0.00000
20 10D-1 0.00000 -0.00790 0.00000 0.00000 0.01725
21 10D+2 0.00000 0.01198 0.00000 0.00000 -0.02618
22 10D-2 0.01198 0.00000 0.00000 -0.02618 0.00000
23 11D 0 0.00000 0.00000 0.00472 0.00000 0.00000
24 11D+1 0.00460 0.00000 0.00000 -0.00449 0.00000
25 11D-1 0.00000 0.00460 0.00000 0.00000 -0.00449
26 11D+2 0.00000 0.00857 0.00000 0.00000 -0.01788
27 11D-2 0.00857 0.00000 0.00000 -0.01788 0.00000
28 2 Si 1S 0.00000 0.00000 0.00343 0.00000 0.00000
29 2S 0.00000 0.00000 -0.01413 0.00000 0.00000
30 3S 0.00000 0.00000 0.02610 0.00000 0.00000
31 4S 0.00000 0.00000 0.02211 0.00000 0.00000
32 5S 0.00000 0.00000 -0.01573 0.00000 0.00000
33 6PX 0.00111 0.00000 0.00000 -0.00223 0.00000
34 6PY 0.00000 0.00111 0.00000 0.00000 -0.00223
35 6PZ 0.00000 0.00000 -0.02155 0.00000 0.00000
36 7PX -0.00223 0.00000 0.00000 0.00417 0.00000
37 7PY 0.00000 -0.00223 0.00000 0.00000 0.00417
38 7PZ 0.00000 0.00000 0.04850 0.00000 0.00000
39 8PX 0.01106 0.00000 0.00000 -0.01940 0.00000
40 8PY 0.00000 0.01106 0.00000 0.00000 -0.01940
41 8PZ 0.00000 0.00000 0.02649 0.00000 0.00000
42 9PX 0.00030 0.00000 0.00000 0.00006 0.00000
43 9PY 0.00000 0.00030 0.00000 0.00000 0.00006
44 9PZ 0.00000 0.00000 -0.00101 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.01108 0.00000 0.00000
46 10D+1 -0.00274 0.00000 0.00000 0.00527 0.00000
47 10D-1 0.00000 -0.00274 0.00000 0.00000 0.00527
48 10D+2 0.00000 0.00058 0.00000 0.00000 -0.00115
49 10D-2 0.00058 0.00000 0.00000 -0.00115 0.00000
50 11D 0 0.00000 0.00000 0.00176 0.00000 0.00000
51 11D+1 0.00524 0.00000 0.00000 -0.00860 0.00000
52 11D-1 0.00000 0.00524 0.00000 0.00000 -0.00860
53 11D+2 0.00000 -0.00164 0.00000 0.00000 0.00229
54 11D-2 -0.00164 0.00000 0.00000 0.00229 0.00000
55 3 H 1S 0.00000 -0.05617 -0.02049 0.00000 0.12092
56 2S 0.00000 -0.02419 -0.01831 0.00000 0.03437
57 3S 0.00000 -0.00073 -0.00093 0.00000 -0.00371
58 4PX -0.00067 0.00000 0.00000 0.00153 0.00000
59 4PY 0.00000 0.00176 0.00095 0.00000 -0.00548
60 4PZ 0.00000 0.00110 -0.00058 0.00000 -0.00288
61 5PX -0.00131 0.00000 0.00000 0.00094 0.00000
62 5PY 0.00000 0.00253 0.00277 0.00000 0.00314
63 5PZ 0.00000 -0.00218 0.00169 0.00000 0.00641
64 4 H 1S 0.04864 0.02808 -0.02049 -0.10472 -0.06046
65 2S 0.02095 0.01210 -0.01831 -0.02976 -0.01718
66 3S 0.00064 0.00037 -0.00093 0.00322 0.00186
67 4PX 0.00115 0.00105 -0.00082 -0.00373 -0.00304
68 4PY 0.00105 -0.00006 -0.00048 -0.00304 -0.00022
69 4PZ -0.00095 -0.00055 -0.00058 0.00250 0.00144
70 5PX 0.00157 0.00166 -0.00240 0.00259 0.00095
71 5PY 0.00166 -0.00035 -0.00139 0.00095 0.00149
72 5PZ 0.00188 0.00109 0.00169 -0.00555 -0.00320
73 5 H 1S -0.04864 0.02808 -0.02049 0.10472 -0.06046
74 2S -0.02095 0.01210 -0.01831 0.02976 -0.01718
75 3S -0.00064 0.00037 -0.00093 -0.00322 0.00186
76 4PX 0.00115 -0.00105 0.00082 -0.00373 0.00304
77 4PY -0.00105 -0.00006 -0.00048 0.00304 -0.00022
78 4PZ 0.00095 -0.00055 -0.00058 -0.00250 0.00144
79 5PX 0.00157 -0.00166 0.00240 0.00259 -0.00095
80 5PY -0.00166 -0.00035 -0.00139 -0.00095 0.00149
81 5PZ -0.00188 0.00109 0.00169 0.00555 -0.00320
82 6 H 1S 0.00000 -0.00035 -0.00796 0.00000 0.00126
83 2S 0.00000 0.00183 -0.00974 0.00000 -0.00316
84 3S 0.00000 -0.00080 0.00274 0.00000 0.00258
85 4PX -0.00003 0.00000 0.00000 0.00007 0.00000
86 4PY 0.00000 0.00007 -0.00013 0.00000 -0.00008
87 4PZ 0.00000 -0.00014 0.00083 0.00000 0.00020
88 5PX -0.00133 0.00000 0.00000 0.00208 0.00000
89 5PY 0.00000 0.00118 -0.00092 0.00000 -0.00202
90 5PZ 0.00000 0.00136 -0.00072 0.00000 -0.00225
91 7 H 1S -0.00030 0.00017 -0.00796 0.00109 -0.00063
92 2S 0.00158 -0.00091 -0.00974 -0.00274 0.00158
93 3S -0.00069 0.00040 0.00274 0.00223 -0.00129
94 4PX 0.00004 -0.00004 -0.00012 -0.00004 0.00006
95 4PY -0.00004 -0.00001 0.00007 0.00006 0.00003
96 4PZ -0.00012 0.00007 0.00083 0.00017 -0.00010
97 5PX 0.00055 -0.00109 -0.00079 -0.00099 0.00178
98 5PY -0.00109 -0.00070 0.00046 0.00178 0.00106
99 5PZ 0.00118 -0.00068 -0.00072 -0.00194 0.00112
100 8 H 1S 0.00030 0.00017 -0.00796 -0.00109 -0.00063
101 2S -0.00158 -0.00091 -0.00974 0.00274 0.00158
102 3S 0.00069 0.00040 0.00274 -0.00223 -0.00129
103 4PX 0.00004 0.00004 0.00012 -0.00004 -0.00006
104 4PY 0.00004 -0.00001 0.00007 -0.00006 0.00003
105 4PZ 0.00012 0.00007 0.00083 -0.00017 -0.00010
106 5PX 0.00055 0.00109 0.00079 -0.00099 -0.00178
107 5PY 0.00109 -0.00070 0.00046 -0.00178 0.00106
108 5PZ -0.00118 -0.00068 -0.00072 0.00194 0.00112
11 12 13 14 15
11 7PZ 0.12210
12 8PX 0.00000 0.09365
13 8PY 0.00000 0.00000 0.09365
14 8PZ 0.08224 0.00000 0.00000 0.05744
15 9PX 0.00000 0.00239 0.00000 0.00000 0.00006
16 9PY 0.00000 0.00000 0.00239 0.00000 0.00000
17 9PZ -0.00196 0.00000 0.00000 -0.00118 0.00000
18 10D 0 -0.02927 0.00000 0.00000 -0.02005 0.00000
19 10D+1 0.00000 0.01667 0.00000 0.00000 0.00042
20 10D-1 0.00000 0.00000 0.01667 0.00000 0.00000
21 10D+2 0.00000 0.00000 -0.02386 0.00000 0.00000
22 10D-2 0.00000 -0.02386 0.00000 0.00000 -0.00063
23 11D 0 -0.00835 0.00000 0.00000 -0.00603 0.00000
24 11D+1 0.00000 -0.00590 0.00000 0.00000 -0.00011
25 11D-1 0.00000 0.00000 -0.00590 0.00000 0.00000
26 11D+2 0.00000 0.00000 -0.01565 0.00000 0.00000
27 11D-2 0.00000 -0.01565 0.00000 0.00000 -0.00043
28 2 Si 1S -0.00742 0.00000 0.00000 -0.00122 0.00000
29 2S 0.03060 0.00000 0.00000 0.00127 0.00000
30 3S -0.05509 0.00000 0.00000 -0.04480 0.00000
31 4S -0.04174 0.00000 0.00000 -0.02942 0.00000
32 5S 0.01730 0.00000 0.00000 0.01383 0.00000
33 6PX 0.00000 0.01106 0.00000 0.00000 0.00030
34 6PY 0.00000 0.00000 0.01106 0.00000 0.00000
35 6PZ 0.04850 0.00000 0.00000 0.02649 0.00000
36 7PX 0.00000 -0.01940 0.00000 0.00000 0.00006
37 7PY 0.00000 0.00000 -0.01940 0.00000 0.00000
38 7PZ -0.10747 0.00000 0.00000 -0.06867 0.00000
39 8PX 0.00000 -0.03830 0.00000 0.00000 -0.00051
40 8PY 0.00000 0.00000 -0.03830 0.00000 0.00000
41 8PZ -0.06867 0.00000 0.00000 -0.04197 0.00000
42 9PX 0.00000 -0.00051 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 -0.00051 0.00000 0.00000
44 9PZ 0.00180 0.00000 0.00000 0.00130 0.00000
45 10D 0 -0.02439 0.00000 0.00000 -0.01530 0.00000
46 10D+1 0.00000 0.00836 0.00000 0.00000 0.00013
47 10D-1 0.00000 0.00000 0.00836 0.00000 0.00000
48 10D+2 0.00000 0.00000 -0.00651 0.00000 0.00000
49 10D-2 0.00000 -0.00651 0.00000 0.00000 -0.00004
50 11D 0 -0.00678 0.00000 0.00000 -0.00393 0.00000
51 11D+1 0.00000 -0.00874 0.00000 0.00000 -0.00021
52 11D-1 0.00000 0.00000 -0.00874 0.00000 0.00000
53 11D+2 0.00000 0.00000 -0.00166 0.00000 0.00000
54 11D-2 0.00000 -0.00166 0.00000 0.00000 0.00005
55 3 H 1S 0.04387 0.00000 0.10936 0.03269 0.00000
56 2S 0.02643 0.00000 0.03049 0.01890 0.00000
57 3S -0.00027 0.00000 -0.00277 0.00015 0.00000
58 4PX 0.00000 0.00136 0.00000 0.00000 0.00004
59 4PY -0.00253 0.00000 -0.00492 -0.00198 0.00000
60 4PZ 0.00115 0.00000 -0.00264 0.00067 0.00000
61 5PX 0.00000 0.00043 0.00000 0.00000 0.00002
62 5PY -0.00065 0.00000 0.00319 -0.00047 0.00000
63 5PZ -0.00127 0.00000 0.00624 -0.00102 0.00000
64 4 H 1S 0.04387 -0.09471 -0.05468 0.03269 -0.00251
65 2S 0.02643 -0.02640 -0.01524 0.01890 -0.00071
66 3S -0.00027 0.00240 0.00139 0.00015 0.00008
67 4PX 0.00219 -0.00335 -0.00272 0.00172 -0.00009
68 4PY 0.00127 -0.00272 -0.00021 0.00099 -0.00007
69 4PZ 0.00115 0.00228 0.00132 0.00067 0.00006
70 5PX 0.00056 0.00250 0.00120 0.00040 0.00006
71 5PY 0.00033 0.00120 0.00112 0.00023 0.00003
72 5PZ -0.00127 -0.00540 -0.00312 -0.00102 -0.00013
73 5 H 1S 0.04387 0.09471 -0.05468 0.03269 0.00251
74 2S 0.02643 0.02640 -0.01524 0.01890 0.00071
75 3S -0.00027 -0.00240 0.00139 0.00015 -0.00008
76 4PX -0.00219 -0.00335 0.00272 -0.00172 -0.00009
77 4PY 0.00127 0.00272 -0.00021 0.00099 0.00007
78 4PZ 0.00115 -0.00228 0.00132 0.00067 -0.00006
79 5PX -0.00056 0.00250 -0.00120 -0.00040 0.00006
80 5PY 0.00033 -0.00120 0.00112 0.00023 -0.00003
81 5PZ -0.00127 0.00540 -0.00312 -0.00102 0.00013
82 6 H 1S 0.01899 0.00000 0.02642 0.00851 0.00000
83 2S 0.01645 0.00000 0.00438 0.00939 0.00000
84 3S -0.00291 0.00000 0.00156 -0.00227 0.00000
85 4PX 0.00000 -0.00026 0.00000 0.00000 0.00000
86 4PY 0.00039 0.00000 0.00107 -0.00008 0.00000
87 4PZ -0.00175 0.00000 0.00078 -0.00125 0.00000
88 5PX 0.00000 0.00168 0.00000 0.00000 0.00005
89 5PY 0.00032 0.00000 -0.00246 0.00022 0.00000
90 5PZ 0.00036 0.00000 -0.00337 0.00008 0.00000
91 7 H 1S 0.01899 0.02288 -0.01321 0.00851 0.00007
92 2S 0.01645 0.00379 -0.00219 0.00939 -0.00005
93 3S -0.00291 0.00135 -0.00078 -0.00227 0.00005
94 4PX 0.00034 0.00074 -0.00058 -0.00007 0.00000
95 4PY -0.00020 -0.00058 0.00007 0.00004 0.00000
96 4PZ -0.00175 0.00067 -0.00039 -0.00125 0.00001
97 5PX 0.00028 -0.00142 0.00179 0.00019 -0.00002
98 5PY -0.00016 0.00179 0.00065 -0.00011 0.00004
99 5PZ 0.00036 -0.00292 0.00168 0.00008 -0.00005
100 8 H 1S 0.01899 -0.02288 -0.01321 0.00851 -0.00007
101 2S 0.01645 -0.00379 -0.00219 0.00939 0.00005
102 3S -0.00291 -0.00135 -0.00078 -0.00227 -0.00005
103 4PX -0.00034 0.00074 0.00058 0.00007 0.00000
104 4PY -0.00020 0.00058 0.00007 0.00004 0.00000
105 4PZ -0.00175 -0.00067 -0.00039 -0.00125 -0.00001
106 5PX -0.00028 -0.00142 -0.00179 -0.00019 -0.00002
107 5PY -0.00016 -0.00179 0.00065 -0.00011 -0.00004
108 5PZ 0.00036 0.00292 0.00168 0.00008 0.00005
16 17 18 19 20
16 9PY 0.00006
17 9PZ 0.00000 0.00005
18 10D 0 0.00000 0.00047 0.00719
19 10D+1 0.00000 0.00000 0.00000 0.00300
20 10D-1 0.00042 0.00000 0.00000 0.00000 0.00300
21 10D+2 -0.00063 0.00000 0.00000 0.00000 -0.00418
22 10D-2 0.00000 0.00000 0.00000 -0.00418 0.00000
23 11D 0 0.00000 0.00010 0.00203 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.00118 0.00000
25 11D-1 -0.00011 0.00000 0.00000 0.00000 -0.00118
26 11D+2 -0.00043 0.00000 0.00000 0.00000 -0.00269
27 11D-2 0.00000 0.00000 0.00000 -0.00269 0.00000
28 2 Si 1S 0.00000 0.00061 0.00241 0.00000 0.00000
29 2S 0.00000 -0.00281 -0.00979 0.00000 0.00000
30 3S 0.00000 0.00074 0.01803 0.00000 0.00000
31 4S 0.00000 0.00082 0.01238 0.00000 0.00000
32 5S 0.00000 -0.00023 -0.00515 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 0.00274 0.00000
34 6PY 0.00030 0.00000 0.00000 0.00000 0.00274
35 6PZ 0.00000 -0.00101 -0.01108 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 -0.00527 0.00000
37 7PY 0.00006 0.00000 0.00000 0.00000 -0.00527
38 7PZ 0.00000 0.00180 0.02439 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 -0.00836 0.00000
40 8PY -0.00051 0.00000 0.00000 0.00000 -0.00836
41 8PZ 0.00000 0.00130 0.01530 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 -0.00013 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00013
44 9PZ 0.00000 -0.00001 -0.00042 0.00000 0.00000
45 10D 0 0.00000 0.00042 0.00553 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00175 0.00000
47 10D-1 0.00013 0.00000 0.00000 0.00000 0.00175
48 10D+2 -0.00004 0.00000 0.00000 0.00000 -0.00158
49 10D-2 0.00000 0.00000 0.00000 -0.00158 0.00000
50 11D 0 0.00000 0.00015 0.00147 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 -0.00160 0.00000
52 11D-1 -0.00021 0.00000 0.00000 0.00000 -0.00160
53 11D+2 0.00005 0.00000 0.00000 0.00000 -0.00059
54 11D-2 0.00000 0.00000 0.00000 -0.00059 0.00000
55 3 H 1S 0.00289 -0.00062 -0.01044 0.00000 0.01910
56 2S 0.00081 -0.00042 -0.00633 0.00000 0.00526
57 3S -0.00009 -0.00001 0.00000 0.00000 -0.00044
58 4PX 0.00000 0.00000 0.00000 0.00024 0.00000
59 4PY -0.00013 0.00003 0.00059 0.00000 -0.00086
60 4PZ -0.00007 -0.00002 -0.00028 0.00000 -0.00046
61 5PX 0.00000 0.00000 0.00000 0.00004 0.00000
62 5PY 0.00008 0.00002 0.00017 0.00000 0.00059
63 5PZ 0.00015 0.00002 0.00037 0.00000 0.00113
64 4 H 1S -0.00145 -0.00062 -0.01044 -0.01654 -0.00955
65 2S -0.00041 -0.00042 -0.00633 -0.00456 -0.00263
66 3S 0.00004 -0.00001 0.00000 0.00038 0.00022
67 4PX -0.00007 -0.00003 -0.00052 -0.00058 -0.00047
68 4PY -0.00001 -0.00002 -0.00030 -0.00047 -0.00004
69 4PZ 0.00003 -0.00002 -0.00028 0.00040 0.00023
70 5PX 0.00003 -0.00002 -0.00015 0.00045 0.00024
71 5PY 0.00004 -0.00001 -0.00009 0.00024 0.00018
72 5PZ -0.00008 0.00002 0.00037 -0.00098 -0.00056
73 5 H 1S -0.00145 -0.00062 -0.01044 0.01654 -0.00955
74 2S -0.00041 -0.00042 -0.00633 0.00456 -0.00263
75 3S 0.00004 -0.00001 0.00000 -0.00038 0.00022
76 4PX 0.00007 0.00003 0.00052 -0.00058 0.00047
77 4PY -0.00001 -0.00002 -0.00030 0.00047 -0.00004
78 4PZ 0.00003 -0.00002 -0.00028 -0.00040 0.00023
79 5PX -0.00003 0.00002 0.00015 0.00045 -0.00024
80 5PY 0.00004 -0.00001 -0.00009 -0.00024 0.00018
81 5PZ -0.00008 0.00002 0.00037 0.00098 -0.00056
82 6 H 1S 0.00009 -0.00035 -0.00194 0.00000 0.00666
83 2S -0.00006 -0.00027 -0.00291 0.00000 0.00135
84 3S 0.00006 0.00005 0.00091 0.00000 0.00021
85 4PX 0.00000 0.00000 0.00000 -0.00007 0.00000
86 4PY 0.00000 -0.00001 0.00013 0.00000 0.00028
87 4PZ 0.00001 0.00003 0.00049 0.00000 0.00018
88 5PX 0.00000 0.00000 0.00000 0.00028 0.00000
89 5PY -0.00005 0.00000 -0.00005 0.00000 -0.00048
90 5PZ -0.00006 -0.00001 -0.00005 0.00000 -0.00070
91 7 H 1S -0.00004 -0.00035 -0.00194 0.00576 -0.00333
92 2S 0.00003 -0.00027 -0.00291 0.00117 -0.00067
93 3S -0.00003 0.00005 0.00091 0.00018 -0.00010
94 4PX 0.00000 -0.00001 0.00012 0.00019 -0.00015
95 4PY 0.00000 0.00000 -0.00007 -0.00015 0.00002
96 4PZ 0.00000 0.00003 0.00049 0.00016 -0.00009
97 5PX 0.00004 0.00000 -0.00005 -0.00029 0.00033
98 5PY 0.00002 0.00000 0.00003 0.00033 0.00009
99 5PZ 0.00003 -0.00001 -0.00005 -0.00060 0.00035
100 8 H 1S -0.00004 -0.00035 -0.00194 -0.00576 -0.00333
101 2S 0.00003 -0.00027 -0.00291 -0.00117 -0.00067
102 3S -0.00003 0.00005 0.00091 -0.00018 -0.00010
103 4PX 0.00000 0.00001 -0.00012 0.00019 0.00015
104 4PY 0.00000 0.00000 -0.00007 0.00015 0.00002
105 4PZ 0.00000 0.00003 0.00049 -0.00016 -0.00009
106 5PX -0.00004 0.00000 0.00005 -0.00029 -0.00033
107 5PY 0.00002 0.00000 0.00003 -0.00033 0.00009
108 5PZ 0.00003 -0.00001 -0.00005 0.00060 0.00035
21 22 23 24 25
21 10D+2 0.00621
22 10D-2 0.00000 0.00621
23 11D 0 0.00000 0.00000 0.00066
24 11D+1 0.00000 0.00124 0.00000 0.00089
25 11D-1 0.00124 0.00000 0.00000 0.00000 0.00089
26 11D+2 0.00418 0.00000 0.00000 0.00000 0.00060
27 11D-2 0.00000 0.00418 0.00000 0.00060 0.00000
28 2 Si 1S 0.00000 0.00000 -0.00071 0.00000 0.00000
29 2S 0.00000 0.00000 0.00391 0.00000 0.00000
30 3S 0.00000 0.00000 0.00432 0.00000 0.00000
31 4S 0.00000 0.00000 0.00247 0.00000 0.00000
32 5S 0.00000 0.00000 -0.00143 0.00000 0.00000
33 6PX 0.00000 -0.00058 0.00000 -0.00524 0.00000
34 6PY -0.00058 0.00000 0.00000 0.00000 -0.00524
35 6PZ 0.00000 0.00000 -0.00176 0.00000 0.00000
36 7PX 0.00000 0.00115 0.00000 0.00860 0.00000
37 7PY 0.00115 0.00000 0.00000 0.00000 0.00860
38 7PZ 0.00000 0.00000 0.00678 0.00000 0.00000
39 8PX 0.00000 0.00651 0.00000 0.00874 0.00000
40 8PY 0.00651 0.00000 0.00000 0.00000 0.00874
41 8PZ 0.00000 0.00000 0.00393 0.00000 0.00000
42 9PX 0.00000 0.00004 0.00000 0.00021 0.00000
43 9PY 0.00004 0.00000 0.00000 0.00000 0.00021
44 9PZ 0.00000 0.00000 -0.00015 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.00147 0.00000 0.00000
46 10D+1 0.00000 -0.00158 0.00000 -0.00160 0.00000
47 10D-1 -0.00158 0.00000 0.00000 0.00000 -0.00160
48 10D+2 0.00078 0.00000 0.00000 0.00000 0.00213
49 10D-2 0.00000 0.00078 0.00000 0.00213 0.00000
50 11D 0 0.00000 0.00000 0.00035 0.00000 0.00000
51 11D+1 0.00000 0.00213 0.00000 0.00074 0.00000
52 11D-1 0.00213 0.00000 0.00000 0.00000 0.00074
53 11D+2 -0.00020 0.00000 0.00000 0.00000 0.00132
54 11D-2 0.00000 -0.00020 0.00000 0.00132 0.00000
55 3 H 1S -0.02862 0.00000 -0.00381 0.00000 -0.00541
56 2S -0.00810 0.00000 -0.00207 0.00000 -0.00128
57 3S 0.00082 0.00000 -0.00005 0.00000 -0.00005
58 4PX 0.00000 -0.00036 0.00000 -0.00006 0.00000
59 4PY 0.00129 0.00000 0.00025 0.00000 0.00023
60 4PZ 0.00068 0.00000 -0.00005 0.00000 0.00014
61 5PX 0.00000 -0.00019 0.00000 0.00012 0.00000
62 5PY -0.00076 0.00000 0.00004 0.00000 -0.00029
63 5PZ -0.00156 0.00000 0.00011 0.00000 -0.00046
64 4 H 1S 0.01431 0.02478 -0.00381 0.00468 0.00270
65 2S 0.00405 0.00702 -0.00207 0.00111 0.00064
66 3S -0.00041 -0.00071 -0.00005 0.00004 0.00002
67 4PX 0.00072 0.00088 -0.00021 0.00016 0.00013
68 4PY 0.00005 0.00072 -0.00012 0.00013 0.00001
69 4PZ -0.00034 -0.00059 -0.00005 -0.00012 -0.00007
70 5PX -0.00025 -0.00062 -0.00004 -0.00018 -0.00018
71 5PY -0.00033 -0.00025 -0.00002 -0.00018 0.00002
72 5PZ 0.00078 0.00135 0.00011 0.00040 0.00023
73 5 H 1S 0.01431 -0.02478 -0.00381 -0.00468 0.00270
74 2S 0.00405 -0.00702 -0.00207 -0.00111 0.00064
75 3S -0.00041 0.00071 -0.00005 -0.00004 0.00002
76 4PX -0.00072 0.00088 0.00021 0.00016 -0.00013
77 4PY 0.00005 -0.00072 -0.00012 -0.00013 0.00001
78 4PZ -0.00034 0.00059 -0.00005 0.00012 -0.00007
79 5PX 0.00025 -0.00062 0.00004 -0.00018 0.00018
80 5PY -0.00033 0.00025 -0.00002 0.00018 0.00002
81 5PZ 0.00078 -0.00135 0.00011 -0.00040 0.00023
82 6 H 1S -0.00263 0.00000 -0.00096 0.00000 -0.00965
83 2S 0.00008 0.00000 -0.00099 0.00000 -0.00261
84 3S -0.00054 0.00000 0.00021 0.00000 0.00018
85 4PX 0.00000 0.00001 0.00000 0.00012 0.00000
86 4PY -0.00009 0.00000 -0.00001 0.00000 -0.00043
87 4PZ -0.00010 0.00000 0.00012 0.00000 -0.00024
88 5PX 0.00000 -0.00048 0.00000 -0.00002 0.00000
89 5PY 0.00054 0.00000 -0.00003 0.00000 0.00033
90 5PZ 0.00066 0.00000 0.00001 0.00000 0.00061
91 7 H 1S 0.00131 -0.00228 -0.00096 -0.00836 0.00482
92 2S -0.00004 0.00007 -0.00099 -0.00226 0.00130
93 3S 0.00027 -0.00047 0.00021 0.00015 -0.00009
94 4PX 0.00004 -0.00006 -0.00001 -0.00029 0.00024
95 4PY -0.00001 0.00004 0.00000 0.00024 -0.00002
96 4PZ 0.00005 -0.00009 0.00012 -0.00020 0.00012
97 5PX -0.00044 0.00028 -0.00002 0.00024 -0.00015
98 5PY -0.00022 -0.00044 0.00001 -0.00015 0.00007
99 5PZ -0.00033 0.00057 0.00001 0.00052 -0.00030
100 8 H 1S 0.00131 0.00228 -0.00096 0.00836 0.00482
101 2S -0.00004 -0.00007 -0.00099 0.00226 0.00130
102 3S 0.00027 0.00047 0.00021 -0.00015 -0.00009
103 4PX -0.00004 -0.00006 0.00001 -0.00029 -0.00024
104 4PY -0.00001 -0.00004 0.00000 -0.00024 -0.00002
105 4PZ 0.00005 0.00009 0.00012 0.00020 0.00012
106 5PX 0.00044 0.00028 0.00002 0.00024 0.00015
107 5PY -0.00022 0.00044 0.00001 0.00015 0.00007
108 5PZ -0.00033 -0.00057 0.00001 -0.00052 -0.00030
26 27 28 29 30
26 11D+2 0.00291
27 11D-2 0.00000 0.00291
28 2 Si 1S 0.00000 0.00000 1.07480
29 2S 0.00000 0.00000 -0.28933 1.12135
30 3S 0.00000 0.00000 0.01334 -0.05156 0.17189
31 4S 0.00000 0.00000 0.02044 -0.08971 0.09016
32 5S 0.00000 0.00000 -0.00733 0.03041 -0.03542
33 6PX 0.00000 0.00164 0.00000 0.00000 0.00000
34 6PY 0.00164 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 -0.00021 0.00148 -0.00101
36 7PX 0.00000 -0.00229 0.00000 0.00000 0.00000
37 7PY -0.00229 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.00100 -0.00490 0.00832
39 8PX 0.00000 0.00166 0.00000 0.00000 0.00000
40 8PY 0.00166 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00000 0.00000 0.00473 -0.02324 -0.00264
42 9PX 0.00000 -0.00005 0.00000 0.00000 0.00000
43 9PY -0.00005 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00082 -0.00381 -0.00050
45 10D 0 0.00000 0.00000 0.00047 -0.00239 0.00199
46 10D+1 0.00000 -0.00059 0.00000 0.00000 0.00000
47 10D-1 -0.00059 0.00000 0.00000 0.00000 0.00000
48 10D+2 -0.00020 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 -0.00020 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00100 -0.00488 -0.00152
51 11D+1 0.00000 0.00132 0.00000 0.00000 0.00000
52 11D-1 0.00132 0.00000 0.00000 0.00000 0.00000
53 11D+2 -0.00063 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 -0.00063 0.00000 0.00000 0.00000
55 3 H 1S -0.01939 0.00000 -0.00134 0.00508 -0.01211
56 2S -0.00559 0.00000 -0.00181 0.00781 -0.00908
57 3S 0.00063 0.00000 -0.00010 0.00026 -0.00146
58 4PX 0.00000 -0.00025 0.00000 0.00000 0.00000
59 4PY 0.00088 0.00000 0.00002 -0.00004 0.00033
60 4PZ 0.00046 0.00000 -0.00015 0.00064 -0.00093
61 5PX 0.00000 -0.00019 0.00000 0.00000 0.00000
62 5PY -0.00046 0.00000 0.00026 -0.00123 0.00042
63 5PZ -0.00099 0.00000 0.00022 -0.00076 0.00228
64 4 H 1S 0.00970 0.01680 -0.00134 0.00508 -0.01211
65 2S 0.00280 0.00484 -0.00181 0.00781 -0.00908
66 3S -0.00031 -0.00054 -0.00010 0.00026 -0.00146
67 4PX 0.00049 0.00060 -0.00002 0.00003 -0.00028
68 4PY 0.00003 0.00049 -0.00001 0.00002 -0.00016
69 4PZ -0.00023 -0.00040 -0.00015 0.00064 -0.00093
70 5PX -0.00012 -0.00039 -0.00023 0.00106 -0.00036
71 5PY -0.00025 -0.00012 -0.00013 0.00061 -0.00021
72 5PZ 0.00050 0.00086 0.00022 -0.00076 0.00228
73 5 H 1S 0.00970 -0.01680 -0.00134 0.00508 -0.01211
74 2S 0.00280 -0.00484 -0.00181 0.00781 -0.00908
75 3S -0.00031 0.00054 -0.00010 0.00026 -0.00146
76 4PX -0.00049 0.00060 0.00002 -0.00003 0.00028
77 4PY 0.00003 -0.00049 -0.00001 0.00002 -0.00016
78 4PZ -0.00023 0.00040 -0.00015 0.00064 -0.00093
79 5PX 0.00012 -0.00039 0.00023 -0.00106 0.00036
80 5PY -0.00025 0.00012 -0.00013 0.00061 -0.00021
81 5PZ 0.00050 -0.00086 0.00022 -0.00076 0.00228
82 6 H 1S 0.00158 0.00000 0.00949 -0.03827 0.06991
83 2S 0.00102 0.00000 0.00406 -0.01613 0.02377
84 3S -0.00046 0.00000 0.00220 -0.00946 0.00720
85 4PX 0.00000 -0.00003 0.00000 0.00000 0.00000
86 4PY 0.00009 0.00000 0.00093 -0.00394 0.00669
87 4PZ 0.00001 0.00000 0.00041 -0.00174 0.00292
88 5PX 0.00000 -0.00035 0.00000 0.00000 0.00000
89 5PY 0.00028 0.00000 0.00055 -0.00219 0.00065
90 5PZ 0.00027 0.00000 0.00000 0.00022 0.00080
91 7 H 1S -0.00079 0.00137 0.00949 -0.03827 0.06991
92 2S -0.00051 0.00088 0.00406 -0.01613 0.02377
93 3S 0.00023 -0.00040 0.00220 -0.00946 0.00720
94 4PX -0.00005 0.00006 0.00080 -0.00341 0.00579
95 4PY 0.00000 -0.00005 -0.00046 0.00197 -0.00334
96 4PZ -0.00001 0.00001 0.00041 -0.00174 0.00292
97 5PX -0.00027 0.00012 0.00048 -0.00190 0.00057
98 5PY -0.00019 -0.00027 -0.00028 0.00110 -0.00033
99 5PZ -0.00013 0.00023 0.00000 0.00022 0.00080
100 8 H 1S -0.00079 -0.00137 0.00949 -0.03827 0.06991
101 2S -0.00051 -0.00088 0.00406 -0.01613 0.02377
102 3S 0.00023 0.00040 0.00220 -0.00946 0.00720
103 4PX 0.00005 0.00006 -0.00080 0.00341 -0.00579
104 4PY 0.00000 0.00005 -0.00046 0.00197 -0.00334
105 4PZ -0.00001 -0.00001 0.00041 -0.00174 0.00292
106 5PX 0.00027 0.00012 -0.00048 0.00190 -0.00057
107 5PY -0.00019 0.00027 -0.00028 0.00110 -0.00033
108 5PZ -0.00013 -0.00023 0.00000 0.00022 0.00080
31 32 33 34 35
31 4S 0.05518
32 5S -0.01851 0.00934
33 6PX 0.00000 0.00000 1.01377
34 6PY 0.00000 0.00000 0.00000 1.01377
35 6PZ -0.02848 -0.00418 0.00000 0.00000 1.01434
36 7PX 0.00000 0.00000 -0.03226 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 -0.03226 0.00000
38 7PZ 0.02223 -0.00360 0.00000 0.00000 -0.03525
39 8PX 0.00000 0.00000 -0.04571 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 -0.04571 0.00000
41 8PZ 0.01331 -0.00004 0.00000 0.00000 -0.04270
42 9PX 0.00000 0.00000 -0.00007 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 -0.00007 0.00000
44 9PZ -0.00029 0.00009 0.00000 0.00000 0.00110
45 10D 0 0.00588 -0.00039 0.00000 0.00000 -0.01245
46 10D+1 0.00000 0.00000 0.00790 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00790 0.00000
48 10D+2 0.00000 0.00000 0.00000 -0.01198 0.00000
49 10D-2 0.00000 0.00000 -0.01198 0.00000 0.00000
50 11D 0 0.00091 0.00022 0.00000 0.00000 -0.00472
51 11D+1 0.00000 0.00000 -0.00460 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 -0.00460 0.00000
53 11D+2 0.00000 0.00000 0.00000 -0.00857 0.00000
54 11D-2 0.00000 0.00000 -0.00857 0.00000 0.00000
55 3 H 1S -0.00269 0.01069 0.00000 0.00035 0.00796
56 2S -0.00495 0.00537 0.00000 -0.00183 0.00974
57 3S 0.00014 0.00082 0.00000 0.00080 -0.00274
58 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000
59 4PY -0.00034 -0.00075 0.00000 0.00007 -0.00013
60 4PZ -0.00093 0.00002 0.00000 -0.00014 0.00083
61 5PX 0.00000 0.00000 -0.00133 0.00000 0.00000
62 5PY 0.00031 -0.00020 0.00000 0.00118 -0.00092
63 5PZ 0.00116 -0.00060 0.00000 0.00136 -0.00072
64 4 H 1S -0.00269 0.01069 -0.00030 -0.00017 0.00796
65 2S -0.00495 0.00537 0.00158 0.00091 0.00974
66 3S 0.00014 0.00082 -0.00069 -0.00040 -0.00274
67 4PX 0.00029 0.00065 0.00004 0.00004 0.00012
68 4PY 0.00017 0.00038 0.00004 -0.00001 0.00007
69 4PZ -0.00093 0.00002 0.00012 0.00007 0.00083
70 5PX -0.00026 0.00017 0.00055 0.00109 0.00079
71 5PY -0.00015 0.00010 0.00109 -0.00070 0.00046
72 5PZ 0.00116 -0.00060 -0.00118 -0.00068 -0.00072
73 5 H 1S -0.00269 0.01069 0.00030 -0.00017 0.00796
74 2S -0.00495 0.00537 -0.00158 0.00091 0.00974
75 3S 0.00014 0.00082 0.00069 -0.00040 -0.00274
76 4PX -0.00029 -0.00065 0.00004 -0.00004 -0.00012
77 4PY 0.00017 0.00038 -0.00004 -0.00001 0.00007
78 4PZ -0.00093 0.00002 -0.00012 0.00007 0.00083
79 5PX 0.00026 -0.00017 0.00055 -0.00109 -0.00079
80 5PY -0.00015 0.00010 -0.00109 -0.00070 0.00046
81 5PZ 0.00116 -0.00060 0.00118 -0.00068 -0.00072
82 6 H 1S 0.03082 -0.01377 0.00000 0.05617 0.02049
83 2S 0.00885 -0.00454 0.00000 0.02419 0.01831
84 3S 0.00398 -0.00184 0.00000 0.00073 0.00093
85 4PX 0.00000 0.00000 -0.00067 0.00000 0.00000
86 4PY 0.00323 -0.00134 0.00000 0.00176 0.00095
87 4PZ 0.00175 -0.00061 0.00000 0.00110 -0.00058
88 5PX 0.00000 0.00000 -0.00131 0.00000 0.00000
89 5PY 0.00029 -0.00018 0.00000 0.00253 0.00277
90 5PZ 0.00002 -0.00032 0.00000 -0.00218 0.00169
91 7 H 1S 0.03082 -0.01377 0.04864 -0.02808 0.02049
92 2S 0.00885 -0.00454 0.02095 -0.01210 0.01831
93 3S 0.00398 -0.00184 0.00064 -0.00037 0.00093
94 4PX 0.00279 -0.00116 0.00115 -0.00105 0.00082
95 4PY -0.00161 0.00067 -0.00105 -0.00006 -0.00048
96 4PZ 0.00175 -0.00061 0.00095 -0.00055 -0.00058
97 5PX 0.00025 -0.00015 0.00157 -0.00166 0.00240
98 5PY -0.00015 0.00009 -0.00166 -0.00035 -0.00139
99 5PZ 0.00002 -0.00032 -0.00188 0.00109 0.00169
100 8 H 1S 0.03082 -0.01377 -0.04864 -0.02808 0.02049
101 2S 0.00885 -0.00454 -0.02095 -0.01210 0.01831
102 3S 0.00398 -0.00184 -0.00064 -0.00037 0.00093
103 4PX -0.00279 0.00116 0.00115 0.00105 -0.00082
104 4PY -0.00161 0.00067 0.00105 -0.00006 -0.00048
105 4PZ 0.00175 -0.00061 -0.00095 -0.00055 -0.00058
106 5PX -0.00025 0.00015 0.00157 0.00166 -0.00240
107 5PY -0.00015 0.00009 0.00166 -0.00035 -0.00139
108 5PZ 0.00002 -0.00032 0.00188 0.00109 0.00169
36 37 38 39 40
36 7PX 0.11139
37 7PY 0.00000 0.11139
38 7PZ 0.00000 0.00000 0.12210
39 8PX 0.09930 0.00000 0.00000 0.09365
40 8PY 0.00000 0.09930 0.00000 0.00000 0.09365
41 8PZ 0.00000 0.00000 0.08224 0.00000 0.00000
42 9PX 0.00268 0.00000 0.00000 0.00239 0.00000
43 9PY 0.00000 0.00268 0.00000 0.00000 0.00239
44 9PZ 0.00000 0.00000 -0.00196 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.02927 0.00000 0.00000
46 10D+1 -0.01725 0.00000 0.00000 -0.01667 0.00000
47 10D-1 0.00000 -0.01725 0.00000 0.00000 -0.01667
48 10D+2 0.00000 0.02618 0.00000 0.00000 0.02386
49 10D-2 0.02618 0.00000 0.00000 0.02386 0.00000
50 11D 0 0.00000 0.00000 0.00835 0.00000 0.00000
51 11D+1 0.00449 0.00000 0.00000 0.00590 0.00000
52 11D-1 0.00000 0.00449 0.00000 0.00000 0.00590
53 11D+2 0.00000 0.01788 0.00000 0.00000 0.01565
54 11D-2 0.01788 0.00000 0.00000 0.01565 0.00000
55 3 H 1S 0.00000 -0.00126 -0.01899 0.00000 -0.02642
56 2S 0.00000 0.00316 -0.01645 0.00000 -0.00438
57 3S 0.00000 -0.00258 0.00291 0.00000 -0.00156
58 4PX 0.00007 0.00000 0.00000 -0.00026 0.00000
59 4PY 0.00000 -0.00008 0.00039 0.00000 0.00107
60 4PZ 0.00000 0.00020 -0.00175 0.00000 0.00078
61 5PX 0.00208 0.00000 0.00000 0.00168 0.00000
62 5PY 0.00000 -0.00202 0.00032 0.00000 -0.00246
63 5PZ 0.00000 -0.00225 0.00036 0.00000 -0.00337
64 4 H 1S 0.00109 0.00063 -0.01899 0.02288 0.01321
65 2S -0.00274 -0.00158 -0.01645 0.00379 0.00219
66 3S 0.00223 0.00129 0.00291 0.00135 0.00078
67 4PX -0.00004 -0.00006 -0.00034 0.00074 0.00058
68 4PY -0.00006 0.00003 -0.00020 0.00058 0.00007
69 4PZ -0.00017 -0.00010 -0.00175 -0.00067 -0.00039
70 5PX -0.00099 -0.00178 -0.00028 -0.00142 -0.00179
71 5PY -0.00178 0.00106 -0.00016 -0.00179 0.00065
72 5PZ 0.00194 0.00112 0.00036 0.00292 0.00168
73 5 H 1S -0.00109 0.00063 -0.01899 -0.02288 0.01321
74 2S 0.00274 -0.00158 -0.01645 -0.00379 0.00219
75 3S -0.00223 0.00129 0.00291 -0.00135 0.00078
76 4PX -0.00004 0.00006 0.00034 0.00074 -0.00058
77 4PY 0.00006 0.00003 -0.00020 -0.00058 0.00007
78 4PZ 0.00017 -0.00010 -0.00175 0.00067 -0.00039
79 5PX -0.00099 0.00178 0.00028 -0.00142 0.00179
80 5PY 0.00178 0.00106 -0.00016 0.00179 0.00065
81 5PZ -0.00194 0.00112 0.00036 -0.00292 0.00168
82 6 H 1S 0.00000 -0.12092 -0.04387 0.00000 -0.10936
83 2S 0.00000 -0.03437 -0.02643 0.00000 -0.03049
84 3S 0.00000 0.00371 0.00027 0.00000 0.00277
85 4PX 0.00153 0.00000 0.00000 0.00136 0.00000
86 4PY 0.00000 -0.00548 -0.00253 0.00000 -0.00492
87 4PZ 0.00000 -0.00288 0.00115 0.00000 -0.00264
88 5PX 0.00094 0.00000 0.00000 0.00043 0.00000
89 5PY 0.00000 0.00314 -0.00065 0.00000 0.00319
90 5PZ 0.00000 0.00641 -0.00127 0.00000 0.00624
91 7 H 1S -0.10472 0.06046 -0.04387 -0.09471 0.05468
92 2S -0.02976 0.01718 -0.02643 -0.02640 0.01524
93 3S 0.00322 -0.00186 0.00027 0.00240 -0.00139
94 4PX -0.00373 0.00304 -0.00219 -0.00335 0.00272
95 4PY 0.00304 -0.00022 0.00127 0.00272 -0.00021
96 4PZ -0.00250 0.00144 0.00115 -0.00228 0.00132
97 5PX 0.00259 -0.00095 -0.00056 0.00250 -0.00120
98 5PY -0.00095 0.00149 0.00033 -0.00120 0.00112
99 5PZ 0.00555 -0.00320 -0.00127 0.00540 -0.00312
100 8 H 1S 0.10472 0.06046 -0.04387 0.09471 0.05468
101 2S 0.02976 0.01718 -0.02643 0.02640 0.01524
102 3S -0.00322 -0.00186 0.00027 -0.00240 -0.00139
103 4PX -0.00373 -0.00304 0.00219 -0.00335 -0.00272
104 4PY -0.00304 -0.00022 0.00127 -0.00272 -0.00021
105 4PZ 0.00250 0.00144 0.00115 0.00228 0.00132
106 5PX 0.00259 0.00095 0.00056 0.00250 0.00120
107 5PY 0.00095 0.00149 0.00033 0.00120 0.00112
108 5PZ -0.00555 -0.00320 -0.00127 -0.00540 -0.00312
41 42 43 44 45
41 8PZ 0.05744
42 9PX 0.00000 0.00006
43 9PY 0.00000 0.00000 0.00006
44 9PZ -0.00118 0.00000 0.00000 0.00005
45 10D 0 0.02005 0.00000 0.00000 -0.00047 0.00719
46 10D+1 0.00000 -0.00042 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 -0.00042 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00063 0.00000 0.00000
49 10D-2 0.00000 0.00063 0.00000 0.00000 0.00000
50 11D 0 0.00603 0.00000 0.00000 -0.00010 0.00203
51 11D+1 0.00000 0.00011 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00011 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00043 0.00000 0.00000
54 11D-2 0.00000 0.00043 0.00000 0.00000 0.00000
55 3 H 1S -0.00851 0.00000 -0.00009 0.00035 -0.00194
56 2S -0.00939 0.00000 0.00006 0.00027 -0.00291
57 3S 0.00227 0.00000 -0.00006 -0.00005 0.00091
58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PY -0.00008 0.00000 0.00000 -0.00001 -0.00013
60 4PZ -0.00125 0.00000 0.00001 0.00003 -0.00049
61 5PX 0.00000 0.00005 0.00000 0.00000 0.00000
62 5PY 0.00022 0.00000 -0.00005 0.00000 0.00005
63 5PZ 0.00008 0.00000 -0.00006 -0.00001 0.00005
64 4 H 1S -0.00851 0.00007 0.00004 0.00035 -0.00194
65 2S -0.00939 -0.00005 -0.00003 0.00027 -0.00291
66 3S 0.00227 0.00005 0.00003 -0.00005 0.00091
67 4PX 0.00007 0.00000 0.00000 0.00001 0.00012
68 4PY 0.00004 0.00000 0.00000 0.00000 0.00007
69 4PZ -0.00125 -0.00001 0.00000 0.00003 -0.00049
70 5PX -0.00019 -0.00002 -0.00004 0.00000 -0.00005
71 5PY -0.00011 -0.00004 0.00002 0.00000 -0.00003
72 5PZ 0.00008 0.00005 0.00003 -0.00001 0.00005
73 5 H 1S -0.00851 -0.00007 0.00004 0.00035 -0.00194
74 2S -0.00939 0.00005 -0.00003 0.00027 -0.00291
75 3S 0.00227 -0.00005 0.00003 -0.00005 0.00091
76 4PX -0.00007 0.00000 0.00000 -0.00001 -0.00012
77 4PY 0.00004 0.00000 0.00000 0.00000 0.00007
78 4PZ -0.00125 0.00001 0.00000 0.00003 -0.00049
79 5PX 0.00019 -0.00002 0.00004 0.00000 0.00005
80 5PY -0.00011 0.00004 0.00002 0.00000 -0.00003
81 5PZ 0.00008 -0.00005 0.00003 -0.00001 0.00005
82 6 H 1S -0.03269 0.00000 -0.00289 0.00062 -0.01044
83 2S -0.01890 0.00000 -0.00081 0.00042 -0.00633
84 3S -0.00015 0.00000 0.00009 0.00001 0.00000
85 4PX 0.00000 0.00004 0.00000 0.00000 0.00000
86 4PY -0.00198 0.00000 -0.00013 0.00003 -0.00059
87 4PZ 0.00067 0.00000 -0.00007 -0.00002 0.00028
88 5PX 0.00000 0.00002 0.00000 0.00000 0.00000
89 5PY -0.00047 0.00000 0.00008 0.00002 -0.00017
90 5PZ -0.00102 0.00000 0.00015 0.00002 -0.00037
91 7 H 1S -0.03269 -0.00251 0.00145 0.00062 -0.01044
92 2S -0.01890 -0.00071 0.00041 0.00042 -0.00633
93 3S -0.00015 0.00008 -0.00004 0.00001 0.00000
94 4PX -0.00172 -0.00009 0.00007 0.00003 -0.00052
95 4PY 0.00099 0.00007 -0.00001 -0.00002 0.00030
96 4PZ 0.00067 -0.00006 0.00003 -0.00002 0.00028
97 5PX -0.00040 0.00006 -0.00003 0.00002 -0.00015
98 5PY 0.00023 -0.00003 0.00004 -0.00001 0.00009
99 5PZ -0.00102 0.00013 -0.00008 0.00002 -0.00037
100 8 H 1S -0.03269 0.00251 0.00145 0.00062 -0.01044
101 2S -0.01890 0.00071 0.00041 0.00042 -0.00633
102 3S -0.00015 -0.00008 -0.00004 0.00001 0.00000
103 4PX 0.00172 -0.00009 -0.00007 -0.00003 0.00052
104 4PY 0.00099 -0.00007 -0.00001 -0.00002 0.00030
105 4PZ 0.00067 0.00006 0.00003 -0.00002 0.00028
106 5PX 0.00040 0.00006 0.00003 -0.00002 0.00015
107 5PY 0.00023 0.00003 0.00004 -0.00001 0.00009
108 5PZ -0.00102 -0.00013 -0.00008 0.00002 -0.00037
46 47 48 49 50
46 10D+1 0.00300
47 10D-1 0.00000 0.00300
48 10D+2 0.00000 -0.00418 0.00621
49 10D-2 -0.00418 0.00000 0.00000 0.00621
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00066
51 11D+1 -0.00118 0.00000 0.00000 0.00124 0.00000
52 11D-1 0.00000 -0.00118 0.00124 0.00000 0.00000
53 11D+2 0.00000 -0.00269 0.00418 0.00000 0.00000
54 11D-2 -0.00269 0.00000 0.00000 0.00418 0.00000
55 3 H 1S 0.00000 0.00666 -0.00263 0.00000 -0.00096
56 2S 0.00000 0.00135 0.00008 0.00000 -0.00099
57 3S 0.00000 0.00021 -0.00054 0.00000 0.00021
58 4PX 0.00007 0.00000 0.00000 -0.00001 0.00000
59 4PY 0.00000 -0.00028 0.00009 0.00000 0.00001
60 4PZ 0.00000 -0.00018 0.00010 0.00000 -0.00012
61 5PX -0.00028 0.00000 0.00000 0.00048 0.00000
62 5PY 0.00000 0.00048 -0.00054 0.00000 0.00003
63 5PZ 0.00000 0.00070 -0.00066 0.00000 -0.00001
64 4 H 1S -0.00576 -0.00333 0.00131 0.00228 -0.00096
65 2S -0.00117 -0.00067 -0.00004 -0.00007 -0.00099
66 3S -0.00018 -0.00010 0.00027 0.00047 0.00021
67 4PX -0.00019 -0.00015 0.00004 0.00006 -0.00001
68 4PY -0.00015 -0.00002 0.00001 0.00004 0.00000
69 4PZ 0.00016 0.00009 -0.00005 -0.00009 -0.00012
70 5PX 0.00029 0.00033 -0.00044 -0.00028 -0.00002
71 5PY 0.00033 -0.00009 0.00022 -0.00044 -0.00001
72 5PZ -0.00060 -0.00035 0.00033 0.00057 -0.00001
73 5 H 1S 0.00576 -0.00333 0.00131 -0.00228 -0.00096
74 2S 0.00117 -0.00067 -0.00004 0.00007 -0.00099
75 3S 0.00018 -0.00010 0.00027 -0.00047 0.00021
76 4PX -0.00019 0.00015 -0.00004 0.00006 0.00001
77 4PY 0.00015 -0.00002 0.00001 -0.00004 0.00000
78 4PZ -0.00016 0.00009 -0.00005 0.00009 -0.00012
79 5PX 0.00029 -0.00033 0.00044 -0.00028 0.00002
80 5PY -0.00033 -0.00009 0.00022 0.00044 -0.00001
81 5PZ 0.00060 -0.00035 0.00033 -0.00057 -0.00001
82 6 H 1S 0.00000 0.01910 -0.02862 0.00000 -0.00381
83 2S 0.00000 0.00526 -0.00810 0.00000 -0.00207
84 3S 0.00000 -0.00044 0.00082 0.00000 -0.00005
85 4PX -0.00024 0.00000 0.00000 0.00036 0.00000
86 4PY 0.00000 0.00086 -0.00129 0.00000 -0.00025
87 4PZ 0.00000 0.00046 -0.00068 0.00000 0.00005
88 5PX -0.00004 0.00000 0.00000 0.00019 0.00000
89 5PY 0.00000 -0.00059 0.00076 0.00000 -0.00004
90 5PZ 0.00000 -0.00113 0.00156 0.00000 -0.00011
91 7 H 1S 0.01654 -0.00955 0.01431 -0.02478 -0.00381
92 2S 0.00456 -0.00263 0.00405 -0.00702 -0.00207
93 3S -0.00038 0.00022 -0.00041 0.00071 -0.00005
94 4PX 0.00058 -0.00047 0.00072 -0.00088 -0.00021
95 4PY -0.00047 0.00004 -0.00005 0.00072 0.00012
96 4PZ 0.00040 -0.00023 0.00034 -0.00059 0.00005
97 5PX -0.00045 0.00024 -0.00025 0.00062 -0.00004
98 5PY 0.00024 -0.00018 0.00033 -0.00025 0.00002
99 5PZ -0.00098 0.00056 -0.00078 0.00135 -0.00011
100 8 H 1S -0.01654 -0.00955 0.01431 0.02478 -0.00381
101 2S -0.00456 -0.00263 0.00405 0.00702 -0.00207
102 3S 0.00038 0.00022 -0.00041 -0.00071 -0.00005
103 4PX 0.00058 0.00047 -0.00072 -0.00088 0.00021
104 4PY 0.00047 0.00004 -0.00005 -0.00072 0.00012
105 4PZ -0.00040 -0.00023 0.00034 0.00059 0.00005
106 5PX -0.00045 -0.00024 0.00025 0.00062 0.00004
107 5PY -0.00024 -0.00018 0.00033 0.00025 0.00002
108 5PZ 0.00098 0.00056 -0.00078 -0.00135 -0.00011
51 52 53 54 55
51 11D+1 0.00089
52 11D-1 0.00000 0.00089
53 11D+2 0.00000 0.00060 0.00291
54 11D-2 0.00060 0.00000 0.00000 0.00291
55 3 H 1S 0.00000 -0.00965 0.00158 0.00000 0.17919
56 2S 0.00000 -0.00261 0.00102 0.00000 0.05814
57 3S 0.00000 0.00018 -0.00046 0.00000 -0.00082
58 4PX -0.00012 0.00000 0.00000 0.00003 0.00000
59 4PY 0.00000 0.00043 -0.00009 0.00000 -0.00983
60 4PZ 0.00000 0.00024 -0.00001 0.00000 -0.00396
61 5PX 0.00002 0.00000 0.00000 0.00035 0.00000
62 5PY 0.00000 -0.00033 -0.00028 0.00000 0.00287
63 5PZ 0.00000 -0.00061 -0.00027 0.00000 0.00629
64 4 H 1S 0.00836 0.00482 -0.00079 -0.00137 -0.01882
65 2S 0.00226 0.00130 -0.00051 -0.00088 0.00188
66 3S -0.00015 -0.00009 0.00023 0.00040 0.00498
67 4PX 0.00029 0.00024 -0.00005 -0.00006 0.00005
68 4PY 0.00024 0.00002 0.00000 -0.00005 0.00169
69 4PZ -0.00020 -0.00012 0.00001 0.00001 0.00076
70 5PX -0.00024 -0.00015 -0.00027 -0.00012 0.00159
71 5PY -0.00015 -0.00007 0.00019 -0.00027 0.00186
72 5PZ 0.00052 0.00030 0.00013 0.00023 -0.00435
73 5 H 1S -0.00836 0.00482 -0.00079 0.00137 -0.01882
74 2S -0.00226 0.00130 -0.00051 0.00088 0.00188
75 3S 0.00015 -0.00009 0.00023 -0.00040 0.00498
76 4PX 0.00029 -0.00024 0.00005 -0.00006 -0.00005
77 4PY -0.00024 0.00002 0.00000 0.00005 0.00169
78 4PZ 0.00020 -0.00012 0.00001 -0.00001 0.00076
79 5PX -0.00024 0.00015 0.00027 -0.00012 -0.00159
80 5PY 0.00015 -0.00007 0.00019 0.00027 0.00186
81 5PZ -0.00052 0.00030 0.00013 -0.00023 -0.00435
82 6 H 1S 0.00000 -0.00541 -0.01939 0.00000 0.01131
83 2S 0.00000 -0.00128 -0.00559 0.00000 0.00139
84 3S 0.00000 -0.00005 0.00063 0.00000 0.00095
85 4PX 0.00006 0.00000 0.00000 0.00025 0.00000
86 4PY 0.00000 -0.00023 -0.00088 0.00000 0.00034
87 4PZ 0.00000 -0.00014 -0.00046 0.00000 0.00012
88 5PX -0.00012 0.00000 0.00000 0.00019 0.00000
89 5PY 0.00000 0.00029 0.00046 0.00000 -0.00242
90 5PZ 0.00000 0.00046 0.00099 0.00000 -0.00360
91 7 H 1S -0.00468 0.00270 0.00970 -0.01680 -0.00024
92 2S -0.00111 0.00064 0.00280 -0.00484 0.00387
93 3S -0.00004 0.00002 -0.00031 0.00054 -0.00296
94 4PX -0.00016 0.00013 0.00049 -0.00060 0.00003
95 4PY 0.00013 -0.00001 -0.00003 0.00049 -0.00002
96 4PZ -0.00012 0.00007 0.00023 -0.00040 -0.00043
97 5PX 0.00018 -0.00018 -0.00012 0.00039 0.00195
98 5PY -0.00018 -0.00002 0.00025 -0.00012 0.00111
99 5PZ 0.00040 -0.00023 -0.00050 0.00086 0.00059
100 8 H 1S 0.00468 0.00270 0.00970 0.01680 -0.00024
101 2S 0.00111 0.00064 0.00280 0.00484 0.00387
102 3S 0.00004 0.00002 -0.00031 -0.00054 -0.00296
103 4PX -0.00016 -0.00013 -0.00049 -0.00060 -0.00003
104 4PY -0.00013 -0.00001 -0.00003 -0.00049 -0.00002
105 4PZ 0.00012 0.00007 0.00023 0.00040 -0.00043
106 5PX 0.00018 0.00018 0.00012 0.00039 -0.00195
107 5PY 0.00018 -0.00002 0.00025 0.00012 0.00111
108 5PZ -0.00040 -0.00023 -0.00050 -0.00086 0.00059
56 57 58 59 60
56 2S 0.02059
57 3S -0.00009 0.00056
58 4PX 0.00000 0.00000 0.00002
59 4PY -0.00328 -0.00011 0.00000 0.00060
60 4PZ -0.00107 -0.00004 0.00000 0.00023 0.00013
61 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
62 5PY 0.00059 -0.00011 0.00000 -0.00011 -0.00008
63 5PZ 0.00153 -0.00022 0.00000 -0.00026 -0.00017
64 4 H 1S 0.00188 0.00498 -0.00144 -0.00089 0.00076
65 2S 0.00433 0.00165 -0.00041 -0.00075 0.00026
66 3S 0.00165 0.00029 0.00004 -0.00038 -0.00017
67 4PX 0.00044 0.00035 -0.00005 -0.00014 0.00000
68 4PY 0.00073 0.00015 -0.00004 -0.00015 -0.00004
69 4PZ 0.00026 -0.00017 0.00003 0.00002 0.00002
70 5PX 0.00049 0.00004 0.00003 -0.00009 -0.00003
71 5PY 0.00062 -0.00005 0.00001 -0.00009 -0.00004
72 5PZ -0.00138 0.00002 -0.00008 0.00022 0.00009
73 5 H 1S 0.00188 0.00498 0.00144 -0.00089 0.00076
74 2S 0.00433 0.00165 0.00041 -0.00075 0.00026
75 3S 0.00165 0.00029 -0.00004 -0.00038 -0.00017
76 4PX -0.00044 -0.00035 -0.00005 0.00014 0.00000
77 4PY 0.00073 0.00015 0.00004 -0.00015 -0.00004
78 4PZ 0.00026 -0.00017 -0.00003 0.00002 0.00002
79 5PX -0.00049 -0.00004 0.00003 0.00009 0.00003
80 5PY 0.00062 -0.00005 -0.00001 -0.00009 -0.00004
81 5PZ -0.00138 0.00002 0.00008 0.00022 0.00009
82 6 H 1S 0.00139 0.00095 0.00000 -0.00034 -0.00012
83 2S 0.00103 -0.00002 0.00000 0.00003 0.00023
84 3S -0.00002 -0.00032 0.00000 -0.00001 -0.00007
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY -0.00003 0.00001 0.00000 -0.00001 -0.00001
87 4PZ -0.00023 0.00007 0.00000 -0.00001 -0.00005
88 5PX 0.00000 0.00000 0.00003 0.00000 0.00000
89 5PY -0.00056 -0.00004 0.00000 0.00011 0.00007
90 5PZ -0.00084 -0.00018 0.00000 0.00020 0.00012
91 7 H 1S 0.00387 -0.00296 0.00001 -0.00004 0.00043
92 2S 0.00339 -0.00130 -0.00004 -0.00014 0.00025
93 3S -0.00130 -0.00007 0.00003 0.00017 0.00002
94 4PX 0.00014 -0.00017 0.00000 -0.00001 0.00001
95 4PY -0.00004 0.00006 0.00000 0.00000 0.00000
96 4PZ -0.00025 -0.00002 0.00000 0.00001 -0.00003
97 5PX 0.00055 -0.00007 -0.00001 -0.00008 -0.00004
98 5PY 0.00035 -0.00005 0.00002 -0.00006 -0.00003
99 5PZ 0.00006 -0.00008 -0.00003 0.00002 0.00000
100 8 H 1S 0.00387 -0.00296 -0.00001 -0.00004 0.00043
101 2S 0.00339 -0.00130 0.00004 -0.00014 0.00025
102 3S -0.00130 -0.00007 -0.00003 0.00017 0.00002
103 4PX -0.00014 0.00017 0.00000 0.00001 -0.00001
104 4PY -0.00004 0.00006 0.00000 0.00000 0.00000
105 4PZ -0.00025 -0.00002 0.00000 0.00001 -0.00003
106 5PX -0.00055 0.00007 -0.00001 0.00008 0.00004
107 5PY 0.00035 -0.00005 -0.00002 -0.00006 -0.00003
108 5PZ 0.00006 -0.00008 0.00003 0.00002 0.00000
61 62 63 64 65
61 5PX 0.00005
62 5PY 0.00000 0.00016
63 5PZ 0.00000 0.00024 0.00047
64 4 H 1S -0.00081 -0.00231 -0.00435 0.17919
65 2S -0.00029 -0.00074 -0.00138 0.05814 0.02059
66 3S 0.00006 -0.00001 0.00002 -0.00082 -0.00009
67 4PX -0.00003 -0.00013 -0.00023 0.00851 0.00284
68 4PY -0.00002 -0.00003 -0.00004 0.00491 0.00164
69 4PZ 0.00002 0.00005 0.00009 -0.00396 -0.00107
70 5PX 0.00000 0.00005 0.00008 -0.00249 -0.00051
71 5PY -0.00003 0.00001 0.00006 -0.00144 -0.00030
72 5PZ -0.00001 -0.00010 -0.00017 0.00629 0.00153
73 5 H 1S 0.00081 -0.00231 -0.00435 -0.01882 0.00188
74 2S 0.00029 -0.00074 -0.00138 0.00188 0.00433
75 3S -0.00006 -0.00001 0.00002 0.00498 0.00165
76 4PX -0.00003 0.00013 0.00023 -0.00149 -0.00085
77 4PY 0.00002 -0.00003 -0.00004 -0.00080 0.00002
78 4PZ -0.00002 0.00005 0.00009 0.00076 0.00026
79 5PX 0.00000 -0.00005 -0.00008 -0.00240 -0.00078
80 5PY 0.00003 0.00001 0.00006 0.00045 0.00011
81 5PZ 0.00001 -0.00010 -0.00017 -0.00435 -0.00138
82 6 H 1S 0.00000 0.00242 0.00360 -0.00024 0.00387
83 2S 0.00000 0.00056 0.00084 0.00387 0.00339
84 3S 0.00000 0.00004 0.00018 -0.00296 -0.00130
85 4PX 0.00003 0.00000 0.00000 0.00001 -0.00004
86 4PY 0.00000 0.00011 0.00020 0.00004 0.00014
87 4PZ 0.00000 0.00007 0.00012 -0.00043 -0.00025
88 5PX 0.00004 0.00000 0.00000 -0.00193 -0.00058
89 5PY 0.00000 -0.00011 -0.00018 0.00113 0.00031
90 5PZ 0.00000 -0.00018 -0.00025 0.00059 0.00006
91 7 H 1S -0.00193 -0.00113 -0.00059 -0.00024 0.00387
92 2S -0.00058 -0.00031 -0.00006 0.00387 0.00339
93 3S 0.00008 0.00004 0.00008 -0.00296 -0.00130
94 4PX -0.00007 -0.00005 0.00001 0.00003 0.00010
95 4PY 0.00006 0.00000 -0.00003 -0.00001 -0.00011
96 4PZ -0.00004 -0.00002 0.00000 -0.00043 -0.00025
97 5PX 0.00004 0.00007 0.00013 0.00001 -0.00002
98 5PY 0.00000 0.00000 0.00003 -0.00224 -0.00065
99 5PZ 0.00009 0.00010 0.00016 0.00059 0.00006
100 8 H 1S 0.00193 -0.00113 -0.00059 0.01131 0.00139
101 2S 0.00058 -0.00031 -0.00006 0.00139 0.00103
102 3S -0.00008 0.00004 0.00008 0.00095 -0.00002
103 4PX -0.00007 0.00005 -0.00001 -0.00029 0.00003
104 4PY -0.00006 0.00000 -0.00003 -0.00017 0.00002
105 4PZ 0.00004 -0.00002 0.00000 0.00012 -0.00023
106 5PX 0.00004 -0.00007 -0.00013 0.00210 0.00049
107 5PY 0.00000 0.00000 0.00003 0.00121 0.00028
108 5PZ -0.00009 0.00010 0.00016 -0.00360 -0.00084
66 67 68 69 70
66 3S 0.00056
67 4PX 0.00010 0.00046
68 4PY 0.00006 0.00025 0.00017
69 4PZ -0.00004 -0.00020 -0.00012 0.00013
70 5PX 0.00009 -0.00008 -0.00005 0.00007 0.00013
71 5PY 0.00005 -0.00005 -0.00002 0.00004 0.00005
72 5PZ -0.00022 0.00023 0.00013 -0.00017 -0.00021
73 5 H 1S 0.00498 0.00149 -0.00080 0.00076 0.00240
74 2S 0.00165 0.00085 0.00002 0.00026 0.00078
75 3S 0.00029 0.00031 0.00023 -0.00017 -0.00002
76 4PX -0.00031 -0.00021 -0.00005 0.00004 -0.00009
77 4PY 0.00023 0.00005 0.00000 0.00002 0.00009
78 4PZ -0.00017 -0.00004 0.00002 0.00002 -0.00005
79 5PX 0.00002 -0.00009 -0.00009 0.00005 0.00002
80 5PY 0.00006 0.00001 0.00004 -0.00001 -0.00004
81 5PZ 0.00002 -0.00015 -0.00017 0.00009 0.00009
82 6 H 1S -0.00296 0.00003 0.00002 0.00043 0.00195
83 2S -0.00130 0.00014 0.00004 0.00025 0.00055
84 3S -0.00007 -0.00017 -0.00006 0.00002 -0.00007
85 4PX 0.00003 0.00000 0.00000 0.00000 -0.00001
86 4PY -0.00017 0.00001 0.00000 0.00001 0.00008
87 4PZ -0.00002 -0.00001 0.00000 -0.00003 0.00004
88 5PX 0.00008 -0.00007 -0.00006 0.00004 0.00004
89 5PY -0.00004 0.00005 0.00000 -0.00002 -0.00007
90 5PZ -0.00008 -0.00001 -0.00003 0.00000 -0.00013
91 7 H 1S -0.00296 0.00003 0.00001 0.00043 0.00001
92 2S -0.00130 0.00010 0.00011 0.00025 -0.00002
93 3S -0.00007 -0.00014 -0.00011 0.00002 0.00000
94 4PX -0.00014 0.00001 0.00001 0.00000 -0.00002
95 4PY 0.00011 -0.00001 0.00000 0.00000 -0.00002
96 4PZ -0.00002 0.00000 0.00000 -0.00003 0.00000
97 5PX 0.00000 -0.00002 0.00002 0.00000 -0.00002
98 5PY 0.00008 -0.00008 -0.00005 0.00005 0.00003
99 5PZ -0.00008 -0.00003 0.00001 0.00000 -0.00004
100 8 H 1S 0.00095 0.00029 0.00017 -0.00012 -0.00210
101 2S -0.00002 -0.00003 -0.00002 0.00023 -0.00049
102 3S -0.00032 0.00001 0.00000 -0.00007 -0.00004
103 4PX -0.00001 -0.00001 -0.00001 0.00001 0.00009
104 4PY 0.00000 -0.00001 0.00000 0.00001 0.00004
105 4PZ 0.00007 0.00001 0.00001 -0.00005 -0.00006
106 5PX 0.00004 0.00009 0.00004 -0.00006 -0.00008
107 5PY 0.00002 0.00004 0.00005 -0.00004 -0.00006
108 5PZ -0.00018 -0.00017 -0.00010 0.00012 0.00016
71 72 73 74 75
71 5PY 0.00008
72 5PZ -0.00012 0.00047
73 5 H 1S 0.00045 -0.00435 0.17919
74 2S 0.00011 -0.00138 0.05814 0.02059
75 3S 0.00006 0.00002 -0.00082 -0.00009 0.00056
76 4PX -0.00001 0.00015 -0.00851 -0.00284 -0.00010
77 4PY 0.00004 -0.00017 0.00491 0.00164 0.00006
78 4PZ -0.00001 0.00009 -0.00396 -0.00107 -0.00004
79 5PX 0.00004 -0.00009 0.00249 0.00051 -0.00009
80 5PY -0.00001 0.00004 -0.00144 -0.00030 0.00005
81 5PZ 0.00004 -0.00017 0.00629 0.00153 -0.00022
82 6 H 1S -0.00111 -0.00059 -0.00024 0.00387 -0.00296
83 2S -0.00035 -0.00006 0.00387 0.00339 -0.00130
84 3S 0.00005 0.00008 -0.00296 -0.00130 -0.00007
85 4PX -0.00002 0.00003 -0.00001 0.00004 -0.00003
86 4PY -0.00006 0.00002 0.00004 0.00014 -0.00017
87 4PZ -0.00003 0.00000 -0.00043 -0.00025 -0.00002
88 5PX 0.00000 -0.00009 0.00193 0.00058 -0.00008
89 5PY 0.00000 0.00010 0.00113 0.00031 -0.00004
90 5PZ 0.00003 0.00016 0.00059 0.00006 -0.00008
91 7 H 1S 0.00224 -0.00059 0.01131 0.00139 0.00095
92 2S 0.00065 -0.00006 0.00139 0.00103 -0.00002
93 3S -0.00008 0.00008 0.00095 -0.00002 -0.00032
94 4PX 0.00008 0.00003 0.00029 -0.00003 0.00001
95 4PY -0.00005 0.00001 -0.00017 0.00002 0.00000
96 4PZ 0.00005 0.00000 0.00012 -0.00023 0.00007
97 5PX -0.00003 0.00004 -0.00210 -0.00049 -0.00004
98 5PY 0.00006 -0.00012 0.00121 0.00028 0.00002
99 5PZ -0.00012 0.00016 -0.00360 -0.00084 -0.00018
100 8 H 1S -0.00121 0.00360 -0.00024 0.00387 -0.00296
101 2S -0.00028 0.00084 0.00387 0.00339 -0.00130
102 3S -0.00002 0.00018 -0.00296 -0.00130 -0.00007
103 4PX 0.00004 -0.00017 -0.00003 -0.00010 0.00014
104 4PY 0.00005 -0.00010 -0.00001 -0.00011 0.00011
105 4PZ -0.00004 0.00012 -0.00043 -0.00025 -0.00002
106 5PX -0.00006 0.00016 -0.00001 0.00002 0.00000
107 5PY 0.00000 0.00009 -0.00224 -0.00065 0.00008
108 5PZ 0.00009 -0.00025 0.00059 0.00006 -0.00008
76 77 78 79 80
76 4PX 0.00046
77 4PY -0.00025 0.00017
78 4PZ 0.00020 -0.00012 0.00013
79 5PX -0.00008 0.00005 -0.00007 0.00013
80 5PY 0.00005 -0.00002 0.00004 -0.00005 0.00008
81 5PZ -0.00023 0.00013 -0.00017 0.00021 -0.00012
82 6 H 1S -0.00003 0.00002 0.00043 -0.00195 -0.00111
83 2S -0.00014 0.00004 0.00025 -0.00055 -0.00035
84 3S 0.00017 -0.00006 0.00002 0.00007 0.00005
85 4PX 0.00000 0.00000 0.00000 -0.00001 0.00002
86 4PY -0.00001 0.00000 0.00001 -0.00008 -0.00006
87 4PZ 0.00001 0.00000 -0.00003 -0.00004 -0.00003
88 5PX -0.00007 0.00006 -0.00004 0.00004 0.00000
89 5PY -0.00005 0.00000 -0.00002 0.00007 0.00000
90 5PZ 0.00001 -0.00003 0.00000 0.00013 0.00003
91 7 H 1S -0.00029 0.00017 -0.00012 0.00210 -0.00121
92 2S 0.00003 -0.00002 0.00023 0.00049 -0.00028
93 3S -0.00001 0.00000 -0.00007 0.00004 -0.00002
94 4PX -0.00001 0.00001 -0.00001 0.00009 -0.00004
95 4PY 0.00001 0.00000 0.00001 -0.00004 0.00005
96 4PZ -0.00001 0.00001 -0.00005 0.00006 -0.00004
97 5PX 0.00009 -0.00004 0.00006 -0.00008 0.00006
98 5PY -0.00004 0.00005 -0.00004 0.00006 0.00000
99 5PZ 0.00017 -0.00010 0.00012 -0.00016 0.00009
100 8 H 1S -0.00003 0.00001 0.00043 -0.00001 0.00224
101 2S -0.00010 0.00011 0.00025 0.00002 0.00065
102 3S 0.00014 -0.00011 0.00002 0.00000 -0.00008
103 4PX 0.00001 -0.00001 0.00000 -0.00002 -0.00008
104 4PY 0.00001 0.00000 0.00000 0.00002 -0.00005
105 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00005
106 5PX -0.00002 -0.00002 0.00000 -0.00002 0.00003
107 5PY 0.00008 -0.00005 0.00005 -0.00003 0.00006
108 5PZ 0.00003 0.00001 0.00000 0.00004 -0.00012
81 82 83 84 85
81 5PZ 0.00047
82 6 H 1S -0.00059 0.17919
83 2S -0.00006 0.05814 0.02059
84 3S 0.00008 -0.00082 -0.00009 0.00056
85 4PX -0.00003 0.00000 0.00000 0.00000 0.00002
86 4PY 0.00002 0.00983 0.00328 0.00011 0.00000
87 4PZ 0.00000 0.00396 0.00107 0.00004 0.00000
88 5PX 0.00009 0.00000 0.00000 0.00000 0.00001
89 5PY 0.00010 -0.00287 -0.00059 0.00011 0.00000
90 5PZ 0.00016 -0.00629 -0.00153 0.00022 0.00000
91 7 H 1S 0.00360 -0.01882 0.00188 0.00498 -0.00144
92 2S 0.00084 0.00188 0.00433 0.00165 -0.00041
93 3S 0.00018 0.00498 0.00165 0.00029 0.00004
94 4PX 0.00017 0.00005 0.00044 0.00035 -0.00005
95 4PY -0.00010 -0.00169 -0.00073 -0.00015 0.00004
96 4PZ 0.00012 -0.00076 -0.00026 0.00017 -0.00003
97 5PX -0.00016 0.00159 0.00049 0.00004 0.00003
98 5PY 0.00009 -0.00186 -0.00062 0.00005 -0.00001
99 5PZ -0.00025 0.00435 0.00138 -0.00002 0.00008
100 8 H 1S -0.00059 -0.01882 0.00188 0.00498 0.00144
101 2S -0.00006 0.00188 0.00433 0.00165 0.00041
102 3S 0.00008 0.00498 0.00165 0.00029 -0.00004
103 4PX -0.00003 -0.00005 -0.00044 -0.00035 -0.00005
104 4PY 0.00001 -0.00169 -0.00073 -0.00015 -0.00004
105 4PZ 0.00000 -0.00076 -0.00026 0.00017 0.00003
106 5PX -0.00004 -0.00159 -0.00049 -0.00004 0.00003
107 5PY -0.00012 -0.00186 -0.00062 0.00005 0.00001
108 5PZ 0.00016 0.00435 0.00138 -0.00002 -0.00008
86 87 88 89 90
86 4PY 0.00060
87 4PZ 0.00023 0.00013
88 5PX 0.00000 0.00000 0.00005
89 5PY -0.00011 -0.00008 0.00000 0.00016
90 5PZ -0.00026 -0.00017 0.00000 0.00024 0.00047
91 7 H 1S 0.00089 -0.00076 -0.00081 0.00231 0.00435
92 2S 0.00075 -0.00026 -0.00029 0.00074 0.00138
93 3S 0.00038 0.00017 0.00006 0.00001 -0.00002
94 4PX 0.00014 0.00000 -0.00003 0.00013 0.00023
95 4PY -0.00015 -0.00004 0.00002 -0.00003 -0.00004
96 4PZ 0.00002 0.00002 -0.00002 0.00005 0.00009
97 5PX 0.00009 0.00003 0.00000 -0.00005 -0.00008
98 5PY -0.00009 -0.00004 0.00003 0.00001 0.00006
99 5PZ 0.00022 0.00009 0.00001 -0.00010 -0.00017
100 8 H 1S 0.00089 -0.00076 0.00081 0.00231 0.00435
101 2S 0.00075 -0.00026 0.00029 0.00074 0.00138
102 3S 0.00038 0.00017 -0.00006 0.00001 -0.00002
103 4PX -0.00014 0.00000 -0.00003 -0.00013 -0.00023
104 4PY -0.00015 -0.00004 -0.00002 -0.00003 -0.00004
105 4PZ 0.00002 0.00002 0.00002 0.00005 0.00009
106 5PX -0.00009 -0.00003 0.00000 0.00005 0.00008
107 5PY -0.00009 -0.00004 -0.00003 0.00001 0.00006
108 5PZ 0.00022 0.00009 -0.00001 -0.00010 -0.00017
91 92 93 94 95
91 7 H 1S 0.17919
92 2S 0.05814 0.02059
93 3S -0.00082 -0.00009 0.00056
94 4PX 0.00851 0.00284 0.00010 0.00046
95 4PY -0.00491 -0.00164 -0.00006 -0.00025 0.00017
96 4PZ 0.00396 0.00107 0.00004 0.00020 -0.00012
97 5PX -0.00249 -0.00051 0.00009 -0.00008 0.00005
98 5PY 0.00144 0.00030 -0.00005 0.00005 -0.00002
99 5PZ -0.00629 -0.00153 0.00022 -0.00023 0.00013
100 8 H 1S -0.01882 0.00188 0.00498 0.00149 0.00080
101 2S 0.00188 0.00433 0.00165 0.00085 -0.00002
102 3S 0.00498 0.00165 0.00029 0.00031 -0.00023
103 4PX -0.00149 -0.00085 -0.00031 -0.00021 0.00005
104 4PY 0.00080 -0.00002 -0.00023 -0.00005 0.00000
105 4PZ -0.00076 -0.00026 0.00017 0.00004 0.00002
106 5PX -0.00240 -0.00078 0.00002 -0.00009 0.00009
107 5PY -0.00045 -0.00011 -0.00006 -0.00001 0.00004
108 5PZ 0.00435 0.00138 -0.00002 0.00015 -0.00017
96 97 98 99 100
96 4PZ 0.00013
97 5PX -0.00007 0.00013
98 5PY 0.00004 -0.00005 0.00008
99 5PZ -0.00017 0.00021 -0.00012 0.00047
100 8 H 1S -0.00076 0.00240 -0.00045 0.00435 0.17919
101 2S -0.00026 0.00078 -0.00011 0.00138 0.05814
102 3S 0.00017 -0.00002 -0.00006 -0.00002 -0.00082
103 4PX -0.00004 -0.00009 0.00001 -0.00015 -0.00851
104 4PY 0.00002 -0.00009 0.00004 -0.00017 -0.00491
105 4PZ 0.00002 0.00005 -0.00001 0.00009 0.00396
106 5PX -0.00005 0.00002 -0.00004 0.00009 0.00249
107 5PY -0.00001 0.00004 -0.00001 0.00004 0.00144
108 5PZ 0.00009 -0.00009 0.00004 -0.00017 -0.00629
101 102 103 104 105
101 2S 0.02059
102 3S -0.00009 0.00056
103 4PX -0.00284 -0.00010 0.00046
104 4PY -0.00164 -0.00006 0.00025 0.00017
105 4PZ 0.00107 0.00004 -0.00020 -0.00012 0.00013
106 5PX 0.00051 -0.00009 -0.00008 -0.00005 0.00007
107 5PY 0.00030 -0.00005 -0.00005 -0.00002 0.00004
108 5PZ -0.00153 0.00022 0.00023 0.00013 -0.00017
106 107 108
106 5PX 0.00013
107 5PY 0.00005 0.00008
108 5PZ -0.00021 -0.00012 0.00047
Full Mulliken population analysis:
1 2 3 4 5
1 1 Si 1S 2.14960
2 2S -0.15084 2.24271
3 3S -0.00077 -0.01910 0.34377
4 4S 0.00146 -0.04761 0.15388 0.11035
5 5S -0.00024 0.00785 -0.03833 -0.03065 0.01869
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 2 Si 1S 0.00000 0.00000 0.00000 0.00001 -0.00002
29 2S 0.00000 0.00000 -0.00022 -0.00022 0.00110
30 3S 0.00000 -0.00022 0.00331 0.01375 0.00655
31 4S 0.00001 -0.00022 0.01375 0.02117 0.00000
32 5S -0.00002 0.00110 0.00655 0.00000 -0.00657
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 -0.00043 -0.00090 0.00035
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00002 -0.00087 0.01802 0.01835 -0.00428
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00004 -0.00031 0.04118 0.03264 -0.01048
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ -0.00001 0.00050 -0.00055 -0.00091 0.00028
45 10D 0 0.00002 -0.00086 0.00821 0.00405 -0.00041
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 -0.00003 0.00139 0.00436 0.00219 -0.00048
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
55 3 H 1S 0.00006 -0.00251 0.03655 0.02000 -0.00704
56 2S 0.00014 -0.00418 0.02356 0.01152 -0.00548
57 3S 0.00005 -0.00179 0.00595 0.00530 -0.00325
58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PY 0.00001 -0.00034 0.00309 0.00086 -0.00011
60 4PZ 0.00000 -0.00006 0.00050 0.00017 -0.00002
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY 0.00004 -0.00100 0.00076 0.00029 -0.00007
63 5PZ 0.00000 0.00004 0.00035 0.00001 -0.00005
64 4 H 1S 0.00006 -0.00251 0.03655 0.02000 -0.00704
65 2S 0.00014 -0.00418 0.02356 0.01152 -0.00548
66 3S 0.00005 -0.00179 0.00595 0.00530 -0.00325
67 4PX 0.00000 -0.00025 0.00232 0.00065 -0.00008
68 4PY 0.00000 -0.00008 0.00077 0.00022 -0.00003
69 4PZ 0.00000 -0.00006 0.00050 0.00017 -0.00002
70 5PX 0.00003 -0.00075 0.00057 0.00021 -0.00006
71 5PY 0.00001 -0.00025 0.00019 0.00007 -0.00002
72 5PZ 0.00000 0.00004 0.00035 0.00001 -0.00005
73 5 H 1S 0.00006 -0.00251 0.03655 0.02000 -0.00704
74 2S 0.00014 -0.00418 0.02356 0.01152 -0.00548
75 3S 0.00005 -0.00179 0.00595 0.00530 -0.00325
76 4PX 0.00000 -0.00025 0.00232 0.00065 -0.00008
77 4PY 0.00000 -0.00008 0.00077 0.00022 -0.00003
78 4PZ 0.00000 -0.00006 0.00050 0.00017 -0.00002
79 5PX 0.00003 -0.00075 0.00057 0.00021 -0.00006
80 5PY 0.00001 -0.00025 0.00019 0.00007 -0.00002
81 5PZ 0.00000 0.00004 0.00035 0.00001 -0.00005
82 6 H 1S 0.00000 0.00000 -0.00006 -0.00019 0.00225
83 2S 0.00000 0.00008 -0.00092 -0.00144 0.00308
84 3S 0.00000 0.00002 -0.00057 0.00010 0.00093
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY 0.00000 0.00000 0.00000 0.00001 0.00002
87 4PZ 0.00000 0.00000 0.00000 0.00005 0.00000
88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 5PY 0.00000 0.00001 -0.00004 -0.00006 0.00004
90 5PZ 0.00000 0.00002 -0.00046 -0.00047 0.00024
91 7 H 1S 0.00000 0.00000 -0.00006 -0.00019 0.00225
92 2S 0.00000 0.00008 -0.00092 -0.00144 0.00308
93 3S 0.00000 0.00002 -0.00057 0.00010 0.00093
94 4PX 0.00000 0.00000 0.00000 0.00001 0.00002
95 4PY 0.00000 0.00000 0.00000 0.00000 0.00001
96 4PZ 0.00000 0.00000 0.00000 0.00005 0.00000
97 5PX 0.00000 0.00001 -0.00003 -0.00005 0.00003
98 5PY 0.00000 0.00000 -0.00001 -0.00002 0.00001
99 5PZ 0.00000 0.00002 -0.00046 -0.00047 0.00024
100 8 H 1S 0.00000 0.00000 -0.00006 -0.00019 0.00225
101 2S 0.00000 0.00008 -0.00092 -0.00144 0.00308
102 3S 0.00000 0.00002 -0.00057 0.00010 0.00093
103 4PX 0.00000 0.00000 0.00000 0.00001 0.00002
104 4PY 0.00000 0.00000 0.00000 0.00000 0.00001
105 4PZ 0.00000 0.00000 0.00000 0.00005 0.00000
106 5PX 0.00000 0.00001 -0.00003 -0.00005 0.00003
107 5PY 0.00000 0.00000 -0.00001 -0.00002 0.00001
108 5PZ 0.00000 0.00002 -0.00046 -0.00047 0.00024
6 7 8 9 10
6 6PX 2.02754
7 6PY 0.00000 2.02754
8 6PZ 0.00000 0.00000 2.02867
9 7PX -0.01893 0.00000 0.00000 0.22279
10 7PY 0.00000 -0.01893 0.00000 0.00000 0.22279
11 7PZ 0.00000 0.00000 -0.02069 0.00000 0.00000
12 8PX -0.00737 0.00000 0.00000 0.12613 0.00000
13 8PY 0.00000 -0.00737 0.00000 0.00000 0.12613
14 8PZ 0.00000 0.00000 -0.00688 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00110 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00110
17 9PZ 0.00000 0.00000 0.00004 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 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
30 3S 0.00000 0.00000 -0.00043 0.00000 0.00000
31 4S 0.00000 0.00000 -0.00090 0.00000 0.00000
32 5S 0.00000 0.00000 0.00035 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PX -0.00001 0.00000 0.00000 0.00042 0.00000
37 7PY 0.00000 -0.00001 0.00000 0.00000 0.00042
38 7PZ 0.00000 0.00000 -0.00159 0.00000 0.00000
39 8PX 0.00034 0.00000 0.00000 -0.00643 0.00000
40 8PY 0.00000 0.00034 0.00000 0.00000 -0.00643
41 8PZ 0.00000 0.00000 -0.00188 0.00000 0.00000
42 9PX 0.00001 0.00000 0.00000 0.00001 0.00000
43 9PY 0.00000 0.00001 0.00000 0.00000 0.00001
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D 0 0.00000 0.00000 -0.00091 0.00000 0.00000
46 10D+1 -0.00005 0.00000 0.00000 0.00148 0.00000
47 10D-1 0.00000 -0.00005 0.00000 0.00000 0.00148
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 -0.00009 0.00000 0.00000
51 11D+1 0.00040 0.00000 0.00000 -0.00583 0.00000
52 11D-1 0.00000 0.00040 0.00000 0.00000 -0.00583
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
55 3 H 1S 0.00000 -0.00390 -0.00053 0.00000 0.08964
56 2S 0.00000 -0.00210 -0.00060 0.00000 0.02474
57 3S 0.00000 -0.00001 -0.00001 0.00000 -0.00067
58 4PX -0.00001 0.00000 0.00000 0.00045 0.00000
59 4PY 0.00000 -0.00019 -0.00005 0.00000 0.00311
60 4PZ 0.00000 -0.00005 0.00000 0.00000 0.00093
61 5PX -0.00013 0.00000 0.00000 0.00074 0.00000
62 5PY 0.00000 -0.00020 -0.00018 0.00000 -0.00081
63 5PZ 0.00000 0.00014 0.00012 0.00000 -0.00249
64 4 H 1S -0.00293 -0.00098 -0.00053 0.06723 0.02241
65 2S -0.00158 -0.00053 -0.00060 0.01855 0.00618
66 3S -0.00001 0.00000 -0.00001 -0.00050 -0.00017
67 4PX -0.00009 -0.00006 -0.00003 0.00132 0.00113
68 4PY -0.00006 0.00000 -0.00001 0.00113 -0.00002
69 4PZ -0.00004 -0.00001 0.00000 0.00069 0.00023
70 5PX -0.00005 -0.00013 -0.00014 0.00001 -0.00043
71 5PY -0.00013 -0.00002 -0.00005 -0.00043 0.00078
72 5PZ 0.00011 0.00004 0.00012 -0.00187 -0.00062
73 5 H 1S -0.00293 -0.00098 -0.00053 0.06723 0.02241
74 2S -0.00158 -0.00053 -0.00060 0.01855 0.00618
75 3S -0.00001 0.00000 -0.00001 -0.00050 -0.00017
76 4PX -0.00009 -0.00006 -0.00003 0.00132 0.00113
77 4PY -0.00006 0.00000 -0.00001 0.00113 -0.00002
78 4PZ -0.00004 -0.00001 0.00000 0.00069 0.00023
79 5PX -0.00005 -0.00013 -0.00014 0.00001 -0.00043
80 5PY -0.00013 -0.00002 -0.00005 -0.00043 0.00078
81 5PZ 0.00011 0.00004 0.00012 -0.00187 -0.00062
82 6 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00001
83 2S 0.00000 -0.00001 0.00007 0.00000 0.00019
84 3S 0.00000 0.00001 -0.00004 0.00000 -0.00021
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
88 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
89 5PY 0.00000 0.00000 0.00001 0.00000 0.00003
90 5PZ 0.00000 -0.00001 0.00001 0.00000 0.00031
91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
92 2S 0.00000 0.00000 0.00007 0.00014 0.00005
93 3S 0.00000 0.00000 -0.00004 -0.00016 -0.00005
94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PX 0.00000 0.00000 0.00001 0.00000 0.00005
98 5PY 0.00000 0.00000 0.00000 0.00005 0.00004
99 5PZ -0.00001 0.00000 0.00001 0.00023 0.00008
100 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
101 2S 0.00000 0.00000 0.00007 0.00014 0.00005
102 3S 0.00000 0.00000 -0.00004 -0.00016 -0.00005
103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
106 5PX 0.00000 0.00000 0.00001 0.00000 0.00005
107 5PY 0.00000 0.00000 0.00000 0.00005 0.00004
108 5PZ -0.00001 0.00000 0.00001 0.00023 0.00008
11 12 13 14 15
11 7PZ 0.24420
12 8PX 0.00000 0.18731
13 8PY 0.00000 0.00000 0.18731
14 8PZ 0.10446 0.00000 0.00000 0.11489
15 9PX 0.00000 0.00300 0.00000 0.00000 0.00013
16 9PY 0.00000 0.00000 0.00300 0.00000 0.00000
17 9PZ -0.00081 0.00000 0.00000 -0.00148 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 2 Si 1S 0.00002 0.00000 0.00000 0.00004 0.00000
29 2S -0.00087 0.00000 0.00000 -0.00031 0.00000
30 3S 0.01802 0.00000 0.00000 0.04118 0.00000
31 4S 0.01835 0.00000 0.00000 0.03264 0.00000
32 5S -0.00428 0.00000 0.00000 -0.01048 0.00000
33 6PX 0.00000 0.00034 0.00000 0.00000 0.00001
34 6PY 0.00000 0.00000 0.00034 0.00000 0.00000
35 6PZ -0.00159 0.00000 0.00000 -0.00188 0.00000
36 7PX 0.00000 -0.00643 0.00000 0.00000 0.00001
37 7PY 0.00000 0.00000 -0.00643 0.00000 0.00000
38 7PZ 0.05318 0.00000 0.00000 0.03837 0.00000
39 8PX 0.00000 -0.03217 0.00000 0.00000 -0.00043
40 8PY 0.00000 0.00000 -0.03217 0.00000 0.00000
41 8PZ 0.03837 0.00000 0.00000 0.02592 0.00000
42 9PX 0.00000 -0.00043 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 -0.00043 0.00000 0.00000
44 9PZ 0.00004 0.00000 0.00000 0.00026 0.00000
45 10D 0 0.01454 0.00000 0.00000 0.00229 0.00000
46 10D+1 0.00000 0.00343 0.00000 0.00000 0.00001
47 10D-1 0.00000 0.00000 0.00343 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00148 0.00000 0.00000 -0.00082 0.00000
51 11D+1 0.00000 -0.00992 0.00000 0.00000 -0.00011
52 11D-1 0.00000 0.00000 -0.00992 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
55 3 H 1S 0.01216 0.00000 0.09360 0.01046 0.00000
56 2S 0.00711 0.00000 0.03621 0.00839 0.00000
57 3S -0.00002 0.00000 -0.00149 0.00003 0.00000
58 4PX 0.00000 0.00045 0.00000 0.00000 0.00000
59 4PY 0.00081 0.00000 0.00013 0.00026 0.00000
60 4PZ 0.00020 0.00000 0.00035 0.00019 0.00000
61 5PX 0.00000 0.00052 0.00000 0.00000 0.00002
62 5PY 0.00025 0.00000 0.00098 0.00016 0.00000
63 5PZ -0.00081 0.00000 -0.00212 -0.00112 0.00000
64 4 H 1S 0.01216 0.07020 0.02340 0.01046 0.00077
65 2S 0.00711 0.02716 0.00905 0.00839 0.00047
66 3S -0.00002 -0.00112 -0.00037 0.00003 -0.00005
67 4PX 0.00061 -0.00021 0.00042 0.00020 -0.00001
68 4PY 0.00020 0.00042 -0.00005 0.00007 0.00000
69 4PZ 0.00020 0.00026 0.00009 0.00019 0.00000
70 5PX 0.00019 0.00134 -0.00047 0.00012 0.00004
71 5PY 0.00006 -0.00047 0.00111 0.00004 0.00000
72 5PZ -0.00081 -0.00159 -0.00053 -0.00112 -0.00001
73 5 H 1S 0.01216 0.07020 0.02340 0.01046 0.00077
74 2S 0.00711 0.02716 0.00905 0.00839 0.00047
75 3S -0.00002 -0.00112 -0.00037 0.00003 -0.00005
76 4PX 0.00061 -0.00021 0.00042 0.00020 -0.00001
77 4PY 0.00020 0.00042 -0.00005 0.00007 0.00000
78 4PZ 0.00020 0.00026 0.00009 0.00019 0.00000
79 5PX 0.00019 0.00134 -0.00047 0.00012 0.00004
80 5PY 0.00006 -0.00047 0.00111 0.00004 0.00000
81 5PZ -0.00081 -0.00159 -0.00053 -0.00112 -0.00001
82 6 H 1S -0.00016 0.00000 -0.00271 -0.00181 0.00000
83 2S -0.00206 0.00000 -0.00121 -0.00537 0.00000
84 3S 0.00050 0.00000 -0.00044 0.00133 0.00000
85 4PX 0.00000 -0.00001 0.00000 0.00000 0.00000
86 4PY 0.00000 0.00000 0.00000 0.00001 0.00000
87 4PZ 0.00001 0.00000 -0.00006 0.00016 0.00000
88 5PX 0.00000 0.00044 0.00000 0.00000 0.00002
89 5PY -0.00004 0.00000 -0.00016 -0.00009 0.00000
90 5PZ -0.00008 0.00000 0.00135 -0.00004 0.00000
91 7 H 1S -0.00016 -0.00203 -0.00068 -0.00181 -0.00001
92 2S -0.00206 -0.00091 -0.00030 -0.00537 0.00002
93 3S 0.00050 -0.00033 -0.00011 0.00133 -0.00003
94 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
95 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000
96 4PZ 0.00001 -0.00005 -0.00002 0.00016 0.00000
97 5PX -0.00003 -0.00016 0.00015 -0.00007 -0.00001
98 5PY -0.00001 0.00015 0.00014 -0.00002 0.00000
99 5PZ -0.00008 0.00102 0.00034 -0.00004 0.00001
100 8 H 1S -0.00016 -0.00203 -0.00068 -0.00181 -0.00001
101 2S -0.00206 -0.00091 -0.00030 -0.00537 0.00002
102 3S 0.00050 -0.00033 -0.00011 0.00133 -0.00003
103 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
104 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000
105 4PZ 0.00001 -0.00005 -0.00002 0.00016 0.00000
106 5PX -0.00003 -0.00016 0.00015 -0.00007 -0.00001
107 5PY -0.00001 0.00015 0.00014 -0.00002 0.00000
108 5PZ -0.00008 0.00102 0.00034 -0.00004 0.00001
16 17 18 19 20
16 9PY 0.00013
17 9PZ 0.00000 0.00010
18 10D 0 0.00000 0.00000 0.01438
19 10D+1 0.00000 0.00000 0.00000 0.00599
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00599
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 0.00223 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.00129 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00129
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 2 Si 1S 0.00000 -0.00001 0.00002 0.00000 0.00000
29 2S 0.00000 0.00050 -0.00086 0.00000 0.00000
30 3S 0.00000 -0.00055 0.00821 0.00000 0.00000
31 4S 0.00000 -0.00091 0.00405 0.00000 0.00000
32 5S 0.00000 0.00028 -0.00041 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 -0.00005 0.00000
34 6PY 0.00001 0.00000 0.00000 0.00000 -0.00005
35 6PZ 0.00000 0.00000 -0.00091 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.00148 0.00000
37 7PY 0.00001 0.00000 0.00000 0.00000 0.00148
38 7PZ 0.00000 0.00004 0.01454 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.00343 0.00000
40 8PY -0.00043 0.00000 0.00000 0.00000 0.00343
41 8PZ 0.00000 0.00026 0.00229 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00001 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00001
44 9PZ 0.00000 -0.00001 0.00003 0.00000 0.00000
45 10D 0 0.00000 0.00003 0.00263 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 -0.00102 0.00000
47 10D-1 0.00001 0.00000 0.00000 0.00000 -0.00102
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00006 -0.00011 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00075 0.00000
52 11D-1 -0.00011 0.00000 0.00000 0.00000 0.00075
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
55 3 H 1S 0.00103 -0.00008 0.00307 0.00000 0.01010
56 2S 0.00062 -0.00012 0.00086 0.00000 0.00129
57 3S -0.00007 0.00000 0.00000 0.00000 -0.00001
58 4PX 0.00000 0.00000 0.00000 0.00006 0.00000
59 4PY -0.00001 0.00000 0.00000 0.00000 0.00035
60 4PZ 0.00000 0.00000 -0.00011 0.00000 -0.00018
61 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
62 5PY 0.00004 0.00000 -0.00004 0.00000 -0.00005
63 5PZ -0.00001 0.00001 0.00015 0.00000 0.00072
64 4 H 1S 0.00026 -0.00008 0.00307 0.00757 0.00252
65 2S 0.00016 -0.00012 0.00086 0.00097 0.00032
66 3S -0.00002 0.00000 0.00000 -0.00001 0.00000
67 4PX 0.00000 0.00000 0.00000 0.00015 0.00013
68 4PY 0.00000 0.00000 0.00000 0.00013 0.00000
69 4PZ 0.00000 0.00000 -0.00011 -0.00013 -0.00004
70 5PX 0.00000 0.00000 -0.00003 0.00000 -0.00004
71 5PY 0.00002 0.00000 -0.00001 -0.00004 0.00004
72 5PZ 0.00000 0.00001 0.00015 0.00054 0.00018
73 5 H 1S 0.00026 -0.00008 0.00307 0.00757 0.00252
74 2S 0.00016 -0.00012 0.00086 0.00097 0.00032
75 3S -0.00002 0.00000 0.00000 -0.00001 0.00000
76 4PX 0.00000 0.00000 0.00000 0.00015 0.00013
77 4PY 0.00000 0.00000 0.00000 0.00013 0.00000
78 4PZ 0.00000 0.00000 -0.00011 -0.00013 -0.00004
79 5PX 0.00000 0.00000 -0.00003 0.00000 -0.00004
80 5PY 0.00002 0.00000 -0.00001 -0.00004 0.00004
81 5PZ 0.00000 0.00001 0.00015 0.00054 0.00018
82 6 H 1S -0.00002 0.00013 -0.00004 0.00000 0.00013
83 2S 0.00002 0.00024 -0.00037 0.00000 0.00016
84 3S -0.00003 -0.00006 0.00005 0.00000 0.00001
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
87 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000
88 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000
89 5PY -0.00001 0.00000 -0.00001 0.00000 -0.00002
90 5PZ 0.00001 0.00000 -0.00001 0.00000 -0.00017
91 7 H 1S 0.00000 0.00013 -0.00004 0.00010 0.00003
92 2S 0.00001 0.00024 -0.00037 0.00012 0.00004
93 3S -0.00001 -0.00006 0.00005 0.00001 0.00000
94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
96 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000
97 5PX 0.00000 0.00000 -0.00001 0.00000 -0.00002
98 5PY 0.00001 0.00000 0.00000 -0.00002 -0.00001
99 5PZ 0.00000 0.00000 -0.00001 -0.00013 -0.00004
100 8 H 1S 0.00000 0.00013 -0.00004 0.00010 0.00003
101 2S 0.00001 0.00024 -0.00037 0.00012 0.00004
102 3S -0.00001 -0.00006 0.00005 0.00001 0.00000
103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
105 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000
106 5PX 0.00000 0.00000 -0.00001 0.00000 -0.00002
107 5PY 0.00001 0.00000 0.00000 -0.00002 -0.00001
108 5PZ 0.00000 0.00000 -0.00001 -0.00013 -0.00004
21 22 23 24 25
21 10D+2 0.01242
22 10D-2 0.00000 0.01242
23 11D 0 0.00000 0.00000 0.00133
24 11D+1 0.00000 0.00000 0.00000 0.00178
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00178
26 11D+2 0.00459 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.00459 0.00000 0.00000 0.00000
28 2 Si 1S 0.00000 0.00000 -0.00003 0.00000 0.00000
29 2S 0.00000 0.00000 0.00139 0.00000 0.00000
30 3S 0.00000 0.00000 0.00436 0.00000 0.00000
31 4S 0.00000 0.00000 0.00219 0.00000 0.00000
32 5S 0.00000 0.00000 -0.00048 0.00000 0.00000
33 6PX 0.00000 0.00000 0.00000 0.00040 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00040
35 6PZ 0.00000 0.00000 -0.00009 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 -0.00583 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 -0.00583
38 7PZ 0.00000 0.00000 0.00148 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 -0.00992 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 -0.00992
41 8PZ 0.00000 0.00000 -0.00082 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 -0.00011 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 -0.00011
44 9PZ 0.00000 0.00000 0.00006 0.00000 0.00000
45 10D 0 0.00000 0.00000 -0.00011 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00075 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00075
48 10D+2 0.00010 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00010 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 -0.00009 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 -0.00041 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00041
53 11D+2 -0.00006 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 -0.00006 0.00000 0.00000 0.00000
55 3 H 1S 0.02023 0.00000 0.00085 0.00000 -0.00218
56 2S 0.00265 0.00000 0.00046 0.00000 -0.00051
57 3S -0.00002 0.00000 0.00000 0.00000 0.00000
58 4PX 0.00000 -0.00023 0.00000 -0.00001 0.00000
59 4PY 0.00031 0.00000 -0.00004 0.00000 0.00000
60 4PZ 0.00022 0.00000 -0.00001 0.00000 0.00005
61 5PX 0.00000 -0.00015 0.00000 0.00005 0.00000
62 5PY 0.00021 0.00000 -0.00002 0.00000 -0.00003
63 5PZ -0.00029 0.00000 0.00006 0.00000 -0.00048
64 4 H 1S 0.00506 0.01517 0.00085 -0.00164 -0.00055
65 2S 0.00066 0.00199 0.00046 -0.00039 -0.00013
66 3S -0.00001 -0.00002 0.00000 0.00000 0.00000
67 4PX -0.00012 0.00029 -0.00003 0.00001 -0.00001
68 4PY 0.00003 -0.00012 -0.00001 -0.00001 0.00000
69 4PZ 0.00006 0.00017 -0.00001 0.00004 0.00001
70 5PX 0.00011 0.00001 -0.00002 -0.00004 0.00002
71 5PY -0.00017 0.00011 -0.00001 0.00002 0.00001
72 5PZ -0.00007 -0.00022 0.00006 -0.00036 -0.00012
73 5 H 1S 0.00506 0.01517 0.00085 -0.00164 -0.00055
74 2S 0.00066 0.00199 0.00046 -0.00039 -0.00013
75 3S -0.00001 -0.00002 0.00000 0.00000 0.00000
76 4PX -0.00012 0.00029 -0.00003 0.00001 -0.00001
77 4PY 0.00003 -0.00012 -0.00001 -0.00001 0.00000
78 4PZ 0.00006 0.00017 -0.00001 0.00004 0.00001
79 5PX 0.00011 0.00001 -0.00002 -0.00004 0.00002
80 5PY -0.00017 0.00011 -0.00001 0.00002 0.00001
81 5PZ -0.00007 -0.00022 0.00006 -0.00036 -0.00012
82 6 H 1S 0.00001 0.00000 -0.00030 0.00000 -0.00287
83 2S 0.00000 0.00000 -0.00056 0.00000 -0.00142
84 3S 0.00001 0.00000 0.00006 0.00000 0.00004
85 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
87 4PZ 0.00000 0.00000 0.00001 0.00000 -0.00004
88 5PX 0.00000 0.00003 0.00000 0.00001 0.00000
89 5PY 0.00001 0.00000 -0.00002 0.00000 -0.00005
90 5PZ -0.00005 0.00000 0.00000 0.00000 0.00033
91 7 H 1S 0.00000 0.00001 -0.00030 -0.00216 -0.00072
92 2S 0.00000 0.00000 -0.00056 -0.00106 -0.00035
93 3S 0.00000 0.00001 0.00006 0.00003 0.00001
94 4PX 0.00000 0.00000 0.00000 0.00001 -0.00001
95 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000
96 4PZ 0.00000 0.00000 0.00001 -0.00003 -0.00001
97 5PX 0.00001 0.00000 -0.00001 -0.00006 0.00003
98 5PY 0.00001 0.00001 0.00000 0.00003 -0.00003
99 5PZ -0.00001 -0.00004 0.00000 0.00025 0.00008
100 8 H 1S 0.00000 0.00001 -0.00030 -0.00216 -0.00072
101 2S 0.00000 0.00000 -0.00056 -0.00106 -0.00035
102 3S 0.00000 0.00001 0.00006 0.00003 0.00001
103 4PX 0.00000 0.00000 0.00000 0.00001 -0.00001
104 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000
105 4PZ 0.00000 0.00000 0.00001 -0.00003 -0.00001
106 5PX 0.00001 0.00000 -0.00001 -0.00006 0.00003
107 5PY 0.00001 0.00001 0.00000 0.00003 -0.00003
108 5PZ -0.00001 -0.00004 0.00000 0.00025 0.00008
26 27 28 29 30
26 11D+2 0.00581
27 11D-2 0.00000 0.00581
28 2 Si 1S 0.00000 0.00000 2.14960
29 2S 0.00000 0.00000 -0.15084 2.24271
30 3S 0.00000 0.00000 -0.00077 -0.01910 0.34377
31 4S 0.00000 0.00000 0.00146 -0.04761 0.15388
32 5S 0.00000 0.00000 -0.00024 0.00785 -0.03833
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 -0.00006 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 -0.00006 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 -0.00056 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 -0.00056 0.00000 0.00000 0.00000
55 3 H 1S 0.01046 0.00000 0.00000 0.00000 -0.00006
56 2S 0.00299 0.00000 0.00000 0.00008 -0.00092
57 3S -0.00007 0.00000 0.00000 0.00002 -0.00057
58 4PX 0.00000 -0.00011 0.00000 0.00000 0.00000
59 4PY -0.00018 0.00000 0.00000 0.00000 0.00000
60 4PZ 0.00004 0.00000 0.00000 0.00000 0.00000
61 5PX 0.00000 -0.00021 0.00000 0.00000 0.00000
62 5PY 0.00034 0.00000 0.00000 0.00001 -0.00004
63 5PZ -0.00015 0.00000 0.00000 0.00002 -0.00046
64 4 H 1S 0.00262 0.00785 0.00000 0.00000 -0.00006
65 2S 0.00075 0.00225 0.00000 0.00008 -0.00092
66 3S -0.00002 -0.00005 0.00000 0.00002 -0.00057
67 4PX -0.00014 -0.00003 0.00000 0.00000 0.00000
68 4PY 0.00001 -0.00014 0.00000 0.00000 0.00000
69 4PZ 0.00001 0.00003 0.00000 0.00000 0.00000
70 5PX 0.00010 0.00010 0.00000 0.00001 -0.00003
71 5PY -0.00017 0.00010 0.00000 0.00000 -0.00001
72 5PZ -0.00004 -0.00012 0.00000 0.00002 -0.00046
73 5 H 1S 0.00262 0.00785 0.00000 0.00000 -0.00006
74 2S 0.00075 0.00225 0.00000 0.00008 -0.00092
75 3S -0.00002 -0.00005 0.00000 0.00002 -0.00057
76 4PX -0.00014 -0.00003 0.00000 0.00000 0.00000
77 4PY 0.00001 -0.00014 0.00000 0.00000 0.00000
78 4PZ 0.00001 0.00003 0.00000 0.00000 0.00000
79 5PX 0.00010 0.00010 0.00000 0.00001 -0.00003
80 5PY -0.00017 0.00010 0.00000 0.00000 -0.00001
81 5PZ -0.00004 -0.00012 0.00000 0.00002 -0.00046
82 6 H 1S -0.00011 0.00000 0.00006 -0.00251 0.03655
83 2S -0.00013 0.00000 0.00014 -0.00418 0.02356
84 3S 0.00003 0.00000 0.00005 -0.00179 0.00595
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY 0.00000 0.00000 0.00001 -0.00034 0.00309
87 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00050
88 5PX 0.00000 0.00009 0.00000 0.00000 0.00000
89 5PY 0.00005 0.00000 0.00004 -0.00100 0.00076
90 5PZ -0.00005 0.00000 0.00000 0.00004 0.00035
91 7 H 1S -0.00003 -0.00009 0.00006 -0.00251 0.03655
92 2S -0.00003 -0.00010 0.00014 -0.00418 0.02356
93 3S 0.00001 0.00002 0.00005 -0.00179 0.00595
94 4PX 0.00000 0.00000 0.00000 -0.00025 0.00232
95 4PY 0.00000 0.00000 0.00000 -0.00008 0.00077
96 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00050
97 5PX 0.00005 0.00001 0.00003 -0.00075 0.00057
98 5PY 0.00003 0.00005 0.00001 -0.00025 0.00019
99 5PZ -0.00001 -0.00004 0.00000 0.00004 0.00035
100 8 H 1S -0.00003 -0.00009 0.00006 -0.00251 0.03655
101 2S -0.00003 -0.00010 0.00014 -0.00418 0.02356
102 3S 0.00001 0.00002 0.00005 -0.00179 0.00595
103 4PX 0.00000 0.00000 0.00000 -0.00025 0.00232
104 4PY 0.00000 0.00000 0.00000 -0.00008 0.00077
105 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00050
106 5PX 0.00005 0.00001 0.00003 -0.00075 0.00057
107 5PY 0.00003 0.00005 0.00001 -0.00025 0.00019
108 5PZ -0.00001 -0.00004 0.00000 0.00004 0.00035
31 32 33 34 35
31 4S 0.11035
32 5S -0.03065 0.01869
33 6PX 0.00000 0.00000 2.02754
34 6PY 0.00000 0.00000 0.00000 2.02754
35 6PZ 0.00000 0.00000 0.00000 0.00000 2.02867
36 7PX 0.00000 0.00000 -0.01893 0.00000 0.00000
37 7PY 0.00000 0.00000 0.00000 -0.01893 0.00000
38 7PZ 0.00000 0.00000 0.00000 0.00000 -0.02069
39 8PX 0.00000 0.00000 -0.00737 0.00000 0.00000
40 8PY 0.00000 0.00000 0.00000 -0.00737 0.00000
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00688
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00004
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
55 3 H 1S -0.00019 0.00225 0.00000 0.00000 0.00000
56 2S -0.00144 0.00308 0.00000 -0.00001 0.00007
57 3S 0.00010 0.00093 0.00000 0.00001 -0.00004
58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PY 0.00001 0.00002 0.00000 0.00000 0.00000
60 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PY -0.00006 0.00004 0.00000 0.00000 0.00001
63 5PZ -0.00047 0.00024 0.00000 -0.00001 0.00001
64 4 H 1S -0.00019 0.00225 0.00000 0.00000 0.00000
65 2S -0.00144 0.00308 0.00000 0.00000 0.00007
66 3S 0.00010 0.00093 0.00000 0.00000 -0.00004
67 4PX 0.00001 0.00002 0.00000 0.00000 0.00000
68 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
69 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000
70 5PX -0.00005 0.00003 0.00000 0.00000 0.00001
71 5PY -0.00002 0.00001 0.00000 0.00000 0.00000
72 5PZ -0.00047 0.00024 -0.00001 0.00000 0.00001
73 5 H 1S -0.00019 0.00225 0.00000 0.00000 0.00000
74 2S -0.00144 0.00308 0.00000 0.00000 0.00007
75 3S 0.00010 0.00093 0.00000 0.00000 -0.00004
76 4PX 0.00001 0.00002 0.00000 0.00000 0.00000
77 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
78 4PZ 0.00005 0.00000 0.00000 0.00000 0.00000
79 5PX -0.00005 0.00003 0.00000 0.00000 0.00001
80 5PY -0.00002 0.00001 0.00000 0.00000 0.00000
81 5PZ -0.00047 0.00024 -0.00001 0.00000 0.00001
82 6 H 1S 0.02000 -0.00704 0.00000 -0.00390 -0.00053
83 2S 0.01152 -0.00548 0.00000 -0.00210 -0.00060
84 3S 0.00530 -0.00325 0.00000 -0.00001 -0.00001
85 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
86 4PY 0.00086 -0.00011 0.00000 -0.00019 -0.00005
87 4PZ 0.00017 -0.00002 0.00000 -0.00005 0.00000
88 5PX 0.00000 0.00000 -0.00013 0.00000 0.00000
89 5PY 0.00029 -0.00007 0.00000 -0.00020 -0.00018
90 5PZ 0.00001 -0.00005 0.00000 0.00014 0.00012
91 7 H 1S 0.02000 -0.00704 -0.00293 -0.00098 -0.00053
92 2S 0.01152 -0.00548 -0.00158 -0.00053 -0.00060
93 3S 0.00530 -0.00325 -0.00001 0.00000 -0.00001
94 4PX 0.00065 -0.00008 -0.00009 -0.00006 -0.00003
95 4PY 0.00022 -0.00003 -0.00006 0.00000 -0.00001
96 4PZ 0.00017 -0.00002 -0.00004 -0.00001 0.00000
97 5PX 0.00021 -0.00006 -0.00005 -0.00013 -0.00014
98 5PY 0.00007 -0.00002 -0.00013 -0.00002 -0.00005
99 5PZ 0.00001 -0.00005 0.00011 0.00004 0.00012
100 8 H 1S 0.02000 -0.00704 -0.00293 -0.00098 -0.00053
101 2S 0.01152 -0.00548 -0.00158 -0.00053 -0.00060
102 3S 0.00530 -0.00325 -0.00001 0.00000 -0.00001
103 4PX 0.00065 -0.00008 -0.00009 -0.00006 -0.00003
104 4PY 0.00022 -0.00003 -0.00006 0.00000 -0.00001
105 4PZ 0.00017 -0.00002 -0.00004 -0.00001 0.00000
106 5PX 0.00021 -0.00006 -0.00005 -0.00013 -0.00014
107 5PY 0.00007 -0.00002 -0.00013 -0.00002 -0.00005
108 5PZ 0.00001 -0.00005 0.00011 0.00004 0.00012
36 37 38 39 40
36 7PX 0.22279
37 7PY 0.00000 0.22279
38 7PZ 0.00000 0.00000 0.24420
39 8PX 0.12613 0.00000 0.00000 0.18731
40 8PY 0.00000 0.12613 0.00000 0.00000 0.18731
41 8PZ 0.00000 0.00000 0.10446 0.00000 0.00000
42 9PX 0.00110 0.00000 0.00000 0.00300 0.00000
43 9PY 0.00000 0.00110 0.00000 0.00000 0.00300
44 9PZ 0.00000 0.00000 -0.00081 0.00000 0.00000
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
55 3 H 1S 0.00000 -0.00001 -0.00016 0.00000 -0.00271
56 2S 0.00000 0.00019 -0.00206 0.00000 -0.00121
57 3S 0.00000 -0.00021 0.00050 0.00000 -0.00044
58 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
60 4PZ 0.00000 0.00000 0.00001 0.00000 -0.00006
61 5PX 0.00011 0.00000 0.00000 0.00044 0.00000
62 5PY 0.00000 0.00003 -0.00004 0.00000 -0.00016
63 5PZ 0.00000 0.00031 -0.00008 0.00000 0.00135
64 4 H 1S 0.00000 0.00000 -0.00016 -0.00203 -0.00068
65 2S 0.00014 0.00005 -0.00206 -0.00091 -0.00030
66 3S -0.00016 -0.00005 0.00050 -0.00033 -0.00011
67 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001
68 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000
69 4PZ 0.00000 0.00000 0.00001 -0.00005 -0.00002
70 5PX 0.00000 0.00005 -0.00003 -0.00016 0.00015
71 5PY 0.00005 0.00004 -0.00001 0.00015 0.00014
72 5PZ 0.00023 0.00008 -0.00008 0.00102 0.00034
73 5 H 1S 0.00000 0.00000 -0.00016 -0.00203 -0.00068
74 2S 0.00014 0.00005 -0.00206 -0.00091 -0.00030
75 3S -0.00016 -0.00005 0.00050 -0.00033 -0.00011
76 4PX 0.00000 0.00000 0.00000 0.00000 -0.00001
77 4PY 0.00000 0.00000 0.00000 -0.00001 0.00000
78 4PZ 0.00000 0.00000 0.00001 -0.00005 -0.00002
79 5PX 0.00000 0.00005 -0.00003 -0.00016 0.00015
80 5PY 0.00005 0.00004 -0.00001 0.00015 0.00014
81 5PZ 0.00023 0.00008 -0.00008 0.00102 0.00034
82 6 H 1S 0.00000 0.08964 0.01216 0.00000 0.09360
83 2S 0.00000 0.02474 0.00711 0.00000 0.03621
84 3S 0.00000 -0.00067 -0.00002 0.00000 -0.00149
85 4PX 0.00045 0.00000 0.00000 0.00045 0.00000
86 4PY 0.00000 0.00311 0.00081 0.00000 0.00013
87 4PZ 0.00000 0.00093 0.00020 0.00000 0.00035
88 5PX 0.00074 0.00000 0.00000 0.00052 0.00000
89 5PY 0.00000 -0.00081 0.00025 0.00000 0.00098
90 5PZ 0.00000 -0.00249 -0.00081 0.00000 -0.00212
91 7 H 1S 0.06723 0.02241 0.01216 0.07020 0.02340
92 2S 0.01855 0.00618 0.00711 0.02716 0.00905
93 3S -0.00050 -0.00017 -0.00002 -0.00112 -0.00037
94 4PX 0.00132 0.00113 0.00061 -0.00021 0.00042
95 4PY 0.00113 -0.00002 0.00020 0.00042 -0.00005
96 4PZ 0.00069 0.00023 0.00020 0.00026 0.00009
97 5PX 0.00001 -0.00043 0.00019 0.00134 -0.00047
98 5PY -0.00043 0.00078 0.00006 -0.00047 0.00111
99 5PZ -0.00187 -0.00062 -0.00081 -0.00159 -0.00053
100 8 H 1S 0.06723 0.02241 0.01216 0.07020 0.02340
101 2S 0.01855 0.00618 0.00711 0.02716 0.00905
102 3S -0.00050 -0.00017 -0.00002 -0.00112 -0.00037
103 4PX 0.00132 0.00113 0.00061 -0.00021 0.00042
104 4PY 0.00113 -0.00002 0.00020 0.00042 -0.00005
105 4PZ 0.00069 0.00023 0.00020 0.00026 0.00009
106 5PX 0.00001 -0.00043 0.00019 0.00134 -0.00047
107 5PY -0.00043 0.00078 0.00006 -0.00047 0.00111
108 5PZ -0.00187 -0.00062 -0.00081 -0.00159 -0.00053
41 42 43 44 45
41 8PZ 0.11489
42 9PX 0.00000 0.00013
43 9PY 0.00000 0.00000 0.00013
44 9PZ -0.00148 0.00000 0.00000 0.00010
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.01438
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00223
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
55 3 H 1S -0.00181 0.00000 -0.00002 0.00013 -0.00004
56 2S -0.00537 0.00000 0.00002 0.00024 -0.00037
57 3S 0.00133 0.00000 -0.00003 -0.00006 0.00005
58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
60 4PZ 0.00016 0.00000 0.00000 0.00000 0.00001
61 5PX 0.00000 0.00002 0.00000 0.00000 0.00000
62 5PY -0.00009 0.00000 -0.00001 0.00000 -0.00001
63 5PZ -0.00004 0.00000 0.00001 0.00000 -0.00001
64 4 H 1S -0.00181 -0.00001 0.00000 0.00013 -0.00004
65 2S -0.00537 0.00002 0.00001 0.00024 -0.00037
66 3S 0.00133 -0.00003 -0.00001 -0.00006 0.00005
67 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 4PZ 0.00016 0.00000 0.00000 0.00000 0.00001
70 5PX -0.00007 -0.00001 0.00000 0.00000 -0.00001
71 5PY -0.00002 0.00000 0.00001 0.00000 0.00000
72 5PZ -0.00004 0.00001 0.00000 0.00000 -0.00001
73 5 H 1S -0.00181 -0.00001 0.00000 0.00013 -0.00004
74 2S -0.00537 0.00002 0.00001 0.00024 -0.00037
75 3S 0.00133 -0.00003 -0.00001 -0.00006 0.00005
76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
78 4PZ 0.00016 0.00000 0.00000 0.00000 0.00001
79 5PX -0.00007 -0.00001 0.00000 0.00000 -0.00001
80 5PY -0.00002 0.00000 0.00001 0.00000 0.00000
81 5PZ -0.00004 0.00001 0.00000 0.00000 -0.00001
82 6 H 1S 0.01046 0.00000 0.00103 -0.00008 0.00307
83 2S 0.00839 0.00000 0.00062 -0.00012 0.00086
84 3S 0.00003 0.00000 -0.00007 0.00000 0.00000
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY 0.00026 0.00000 -0.00001 0.00000 0.00000
87 4PZ 0.00019 0.00000 0.00000 0.00000 -0.00011
88 5PX 0.00000 0.00002 0.00000 0.00000 0.00000
89 5PY 0.00016 0.00000 0.00004 0.00000 -0.00004
90 5PZ -0.00112 0.00000 -0.00001 0.00001 0.00015
91 7 H 1S 0.01046 0.00077 0.00026 -0.00008 0.00307
92 2S 0.00839 0.00047 0.00016 -0.00012 0.00086
93 3S 0.00003 -0.00005 -0.00002 0.00000 0.00000
94 4PX 0.00020 -0.00001 0.00000 0.00000 0.00000
95 4PY 0.00007 0.00000 0.00000 0.00000 0.00000
96 4PZ 0.00019 0.00000 0.00000 0.00000 -0.00011
97 5PX 0.00012 0.00004 0.00000 0.00000 -0.00003
98 5PY 0.00004 0.00000 0.00002 0.00000 -0.00001
99 5PZ -0.00112 -0.00001 0.00000 0.00001 0.00015
100 8 H 1S 0.01046 0.00077 0.00026 -0.00008 0.00307
101 2S 0.00839 0.00047 0.00016 -0.00012 0.00086
102 3S 0.00003 -0.00005 -0.00002 0.00000 0.00000
103 4PX 0.00020 -0.00001 0.00000 0.00000 0.00000
104 4PY 0.00007 0.00000 0.00000 0.00000 0.00000
105 4PZ 0.00019 0.00000 0.00000 0.00000 -0.00011
106 5PX 0.00012 0.00004 0.00000 0.00000 -0.00003
107 5PY 0.00004 0.00000 0.00002 0.00000 -0.00001
108 5PZ -0.00112 -0.00001 0.00000 0.00001 0.00015
46 47 48 49 50
46 10D+1 0.00599
47 10D-1 0.00000 0.00599
48 10D+2 0.00000 0.00000 0.01242
49 10D-2 0.00000 0.00000 0.00000 0.01242
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00133
51 11D+1 -0.00129 0.00000 0.00000 0.00000 0.00000
52 11D-1 0.00000 -0.00129 0.00000 0.00000 0.00000
53 11D+2 0.00000 0.00000 0.00459 0.00000 0.00000
54 11D-2 0.00000 0.00000 0.00000 0.00459 0.00000
55 3 H 1S 0.00000 0.00013 0.00001 0.00000 -0.00030
56 2S 0.00000 0.00016 0.00000 0.00000 -0.00056
57 3S 0.00000 0.00001 0.00001 0.00000 0.00006
58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
61 5PX -0.00003 0.00000 0.00000 0.00003 0.00000
62 5PY 0.00000 -0.00002 0.00001 0.00000 -0.00002
63 5PZ 0.00000 -0.00017 -0.00005 0.00000 0.00000
64 4 H 1S 0.00010 0.00003 0.00000 0.00001 -0.00030
65 2S 0.00012 0.00004 0.00000 0.00000 -0.00056
66 3S 0.00001 0.00000 0.00000 0.00001 0.00006
67 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
68 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
69 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
70 5PX 0.00000 -0.00002 0.00001 0.00000 -0.00001
71 5PY -0.00002 -0.00001 0.00001 0.00001 0.00000
72 5PZ -0.00013 -0.00004 -0.00001 -0.00004 0.00000
73 5 H 1S 0.00010 0.00003 0.00000 0.00001 -0.00030
74 2S 0.00012 0.00004 0.00000 0.00000 -0.00056
75 3S 0.00001 0.00000 0.00000 0.00001 0.00006
76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
79 5PX 0.00000 -0.00002 0.00001 0.00000 -0.00001
80 5PY -0.00002 -0.00001 0.00001 0.00001 0.00000
81 5PZ -0.00013 -0.00004 -0.00001 -0.00004 0.00000
82 6 H 1S 0.00000 0.01010 0.02023 0.00000 0.00085
83 2S 0.00000 0.00129 0.00265 0.00000 0.00046
84 3S 0.00000 -0.00001 -0.00002 0.00000 0.00000
85 4PX 0.00006 0.00000 0.00000 -0.00023 0.00000
86 4PY 0.00000 0.00035 0.00031 0.00000 -0.00004
87 4PZ 0.00000 -0.00018 0.00022 0.00000 -0.00001
88 5PX 0.00001 0.00000 0.00000 -0.00015 0.00000
89 5PY 0.00000 -0.00005 0.00021 0.00000 -0.00002
90 5PZ 0.00000 0.00072 -0.00029 0.00000 0.00006
91 7 H 1S 0.00757 0.00252 0.00506 0.01517 0.00085
92 2S 0.00097 0.00032 0.00066 0.00199 0.00046
93 3S -0.00001 0.00000 -0.00001 -0.00002 0.00000
94 4PX 0.00015 0.00013 -0.00012 0.00029 -0.00003
95 4PY 0.00013 0.00000 0.00003 -0.00012 -0.00001
96 4PZ -0.00013 -0.00004 0.00006 0.00017 -0.00001
97 5PX 0.00000 -0.00004 0.00011 0.00001 -0.00002
98 5PY -0.00004 0.00004 -0.00017 0.00011 -0.00001
99 5PZ 0.00054 0.00018 -0.00007 -0.00022 0.00006
100 8 H 1S 0.00757 0.00252 0.00506 0.01517 0.00085
101 2S 0.00097 0.00032 0.00066 0.00199 0.00046
102 3S -0.00001 0.00000 -0.00001 -0.00002 0.00000
103 4PX 0.00015 0.00013 -0.00012 0.00029 -0.00003
104 4PY 0.00013 0.00000 0.00003 -0.00012 -0.00001
105 4PZ -0.00013 -0.00004 0.00006 0.00017 -0.00001
106 5PX 0.00000 -0.00004 0.00011 0.00001 -0.00002
107 5PY -0.00004 0.00004 -0.00017 0.00011 -0.00001
108 5PZ 0.00054 0.00018 -0.00007 -0.00022 0.00006
51 52 53 54 55
51 11D+1 0.00178
52 11D-1 0.00000 0.00178
53 11D+2 0.00000 0.00000 0.00581
54 11D-2 0.00000 0.00000 0.00000 0.00581
55 3 H 1S 0.00000 -0.00287 -0.00011 0.00000 0.35838
56 2S 0.00000 -0.00142 -0.00013 0.00000 0.07963
57 3S 0.00000 0.00004 0.00003 0.00000 -0.00050
58 4PX -0.00001 0.00000 0.00000 0.00000 0.00000
59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
60 4PZ 0.00000 -0.00004 0.00000 0.00000 0.00000
61 5PX 0.00001 0.00000 0.00000 0.00009 0.00000
62 5PY 0.00000 -0.00005 0.00005 0.00000 0.00000
63 5PZ 0.00000 0.00033 -0.00005 0.00000 0.00000
64 4 H 1S -0.00216 -0.00072 -0.00003 -0.00009 -0.00025
65 2S -0.00106 -0.00035 -0.00003 -0.00010 0.00034
66 3S 0.00003 0.00001 0.00001 0.00002 0.00169
67 4PX 0.00001 -0.00001 0.00000 0.00000 0.00000
68 4PY -0.00001 0.00000 0.00000 0.00000 0.00002
69 4PZ -0.00003 -0.00001 0.00000 0.00000 0.00000
70 5PX -0.00006 0.00003 0.00005 0.00001 0.00032
71 5PY 0.00003 -0.00003 0.00003 0.00005 0.00064
72 5PZ 0.00025 0.00008 -0.00001 -0.00004 0.00000
73 5 H 1S -0.00216 -0.00072 -0.00003 -0.00009 -0.00025
74 2S -0.00106 -0.00035 -0.00003 -0.00010 0.00034
75 3S 0.00003 0.00001 0.00001 0.00002 0.00169
76 4PX 0.00001 -0.00001 0.00000 0.00000 0.00000
77 4PY -0.00001 0.00000 0.00000 0.00000 0.00002
78 4PZ -0.00003 -0.00001 0.00000 0.00000 0.00000
79 5PX -0.00006 0.00003 0.00005 0.00001 0.00032
80 5PY 0.00003 -0.00003 0.00003 0.00005 0.00064
81 5PZ 0.00025 0.00008 -0.00001 -0.00004 0.00000
82 6 H 1S 0.00000 -0.00218 0.01046 0.00000 0.00000
83 2S 0.00000 -0.00051 0.00299 0.00000 0.00000
84 3S 0.00000 0.00000 -0.00007 0.00000 0.00008
85 4PX -0.00001 0.00000 0.00000 -0.00011 0.00000
86 4PY 0.00000 0.00000 -0.00018 0.00000 0.00000
87 4PZ 0.00000 0.00005 0.00004 0.00000 0.00000
88 5PX 0.00005 0.00000 0.00000 -0.00021 0.00000
89 5PY 0.00000 -0.00003 0.00034 0.00000 -0.00001
90 5PZ 0.00000 -0.00048 -0.00015 0.00000 -0.00001
91 7 H 1S -0.00164 -0.00055 0.00262 0.00785 0.00000
92 2S -0.00039 -0.00013 0.00075 0.00225 0.00005
93 3S 0.00000 0.00000 -0.00002 -0.00005 -0.00047
94 4PX 0.00001 -0.00001 -0.00014 -0.00003 0.00000
95 4PY -0.00001 0.00000 0.00001 -0.00014 0.00000
96 4PZ 0.00004 0.00001 0.00001 0.00003 0.00000
97 5PX -0.00004 0.00002 0.00010 0.00010 0.00002
98 5PY 0.00002 0.00001 -0.00017 0.00010 0.00001
99 5PZ -0.00036 -0.00012 -0.00004 -0.00012 0.00002
100 8 H 1S -0.00164 -0.00055 0.00262 0.00785 0.00000
101 2S -0.00039 -0.00013 0.00075 0.00225 0.00005
102 3S 0.00000 0.00000 -0.00002 -0.00005 -0.00047
103 4PX 0.00001 -0.00001 -0.00014 -0.00003 0.00000
104 4PY -0.00001 0.00000 0.00001 -0.00014 0.00000
105 4PZ 0.00004 0.00001 0.00001 0.00003 0.00000
106 5PX -0.00004 0.00002 0.00010 0.00010 0.00002
107 5PY 0.00002 0.00001 -0.00017 0.00010 0.00001
108 5PZ -0.00036 -0.00012 -0.00004 -0.00012 0.00002
56 57 58 59 60
56 2S 0.04118
57 3S -0.00013 0.00113
58 4PX 0.00000 0.00000 0.00004
59 4PY 0.00000 0.00000 0.00000 0.00120
60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00027
61 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
62 5PY 0.00000 0.00000 0.00000 -0.00010 0.00000
63 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00016
64 4 H 1S 0.00034 0.00169 0.00001 0.00001 0.00000
65 2S 0.00245 0.00142 0.00003 0.00010 0.00000
66 3S 0.00142 0.00043 0.00000 0.00003 0.00000
67 4PX 0.00003 0.00001 0.00000 0.00000 0.00000
68 4PY 0.00009 0.00001 0.00000 0.00000 0.00000
69 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
70 5PX 0.00020 0.00001 0.00000 0.00002 0.00000
71 5PY 0.00044 -0.00002 0.00000 0.00002 0.00000
72 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001
73 5 H 1S 0.00034 0.00169 0.00001 0.00001 0.00000
74 2S 0.00245 0.00142 0.00003 0.00010 0.00000
75 3S 0.00142 0.00043 0.00000 0.00003 0.00000
76 4PX 0.00003 0.00001 0.00000 0.00000 0.00000
77 4PY 0.00009 0.00001 0.00000 0.00000 0.00000
78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PX 0.00020 0.00001 0.00000 0.00002 0.00000
80 5PY 0.00044 -0.00002 0.00000 0.00002 0.00000
81 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001
82 6 H 1S 0.00000 0.00008 0.00000 0.00000 0.00000
83 2S 0.00003 0.00000 0.00000 0.00000 0.00000
84 3S 0.00000 -0.00023 0.00000 0.00000 0.00000
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 5PY -0.00002 -0.00001 0.00000 0.00000 0.00000
90 5PZ -0.00004 -0.00004 0.00000 0.00000 0.00000
91 7 H 1S 0.00005 -0.00047 0.00000 0.00000 0.00000
92 2S 0.00036 -0.00058 0.00000 0.00000 0.00000
93 3S -0.00058 -0.00007 0.00000 0.00000 0.00000
94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PX 0.00004 -0.00001 0.00000 0.00000 0.00000
98 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
99 5PZ 0.00001 -0.00003 0.00000 0.00000 0.00000
100 8 H 1S 0.00005 -0.00047 0.00000 0.00000 0.00000
101 2S 0.00036 -0.00058 0.00000 0.00000 0.00000
102 3S -0.00058 -0.00007 0.00000 0.00000 0.00000
103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
106 5PX 0.00004 -0.00001 0.00000 0.00000 0.00000
107 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
108 5PZ 0.00001 -0.00003 0.00000 0.00000 0.00000
61 62 63 64 65
61 5PX 0.00009
62 5PY 0.00000 0.00032
63 5PZ 0.00000 0.00000 0.00093
64 4 H 1S 0.00016 0.00080 0.00000 0.35838
65 2S 0.00012 0.00052 0.00000 0.07963 0.04118
66 3S -0.00002 0.00001 0.00000 -0.00050 -0.00013
67 4PX 0.00000 0.00002 0.00000 0.00000 0.00000
68 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
69 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000
70 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000
71 5PY 0.00002 -0.00001 0.00000 0.00000 0.00000
72 5PZ 0.00000 0.00000 -0.00008 0.00000 0.00000
73 5 H 1S 0.00016 0.00080 0.00000 -0.00025 0.00034
74 2S 0.00012 0.00052 0.00000 0.00034 0.00245
75 3S -0.00002 0.00001 0.00000 0.00169 0.00142
76 4PX 0.00000 0.00002 0.00000 0.00002 0.00013
77 4PY 0.00000 0.00001 0.00000 0.00000 0.00000
78 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000
79 5PX 0.00000 -0.00003 0.00000 0.00096 0.00064
80 5PY 0.00002 -0.00001 0.00000 0.00000 0.00000
81 5PZ 0.00000 0.00000 -0.00008 0.00000 0.00000
82 6 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00005
83 2S 0.00000 -0.00002 -0.00004 0.00005 0.00036
84 3S 0.00000 -0.00001 -0.00004 -0.00047 -0.00058
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
88 5PX 0.00000 0.00000 0.00000 0.00002 0.00004
89 5PY 0.00000 0.00001 0.00001 0.00001 0.00001
90 5PZ 0.00000 0.00001 0.00002 0.00002 0.00001
91 7 H 1S 0.00002 0.00001 0.00002 0.00000 0.00005
92 2S 0.00004 0.00001 0.00001 0.00005 0.00036
93 3S -0.00001 0.00000 -0.00003 -0.00047 -0.00058
94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PX 0.00000 0.00000 -0.00002 0.00000 0.00000
98 5PY 0.00000 0.00000 0.00000 0.00003 0.00005
99 5PZ -0.00001 -0.00001 -0.00005 0.00002 0.00001
100 8 H 1S 0.00002 0.00001 0.00002 0.00000 0.00000
101 2S 0.00004 0.00001 0.00001 0.00000 0.00003
102 3S -0.00001 0.00000 -0.00003 0.00008 0.00000
103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
106 5PX 0.00000 0.00000 -0.00002 0.00000 -0.00002
107 5PY 0.00000 0.00000 0.00000 0.00000 -0.00001
108 5PZ -0.00001 -0.00001 -0.00005 -0.00001 -0.00004
66 67 68 69 70
66 3S 0.00113
67 4PX 0.00000 0.00091
68 4PY 0.00000 0.00000 0.00033
69 4PZ 0.00000 0.00000 0.00000 0.00027
70 5PX 0.00000 -0.00008 0.00000 0.00000 0.00026
71 5PY 0.00000 0.00000 -0.00002 0.00000 0.00000
72 5PZ 0.00000 0.00000 0.00000 -0.00016 0.00000
73 5 H 1S 0.00169 0.00002 0.00000 0.00000 0.00096
74 2S 0.00142 0.00013 0.00000 0.00000 0.00064
75 3S 0.00043 0.00003 0.00000 0.00000 -0.00001
76 4PX 0.00003 0.00000 0.00000 0.00000 0.00003
77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
78 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
79 5PX -0.00001 0.00003 0.00000 0.00000 -0.00002
80 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
81 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
82 6 H 1S -0.00047 0.00000 0.00000 0.00000 0.00002
83 2S -0.00058 0.00000 0.00000 0.00000 0.00004
84 3S -0.00007 0.00000 0.00000 0.00000 -0.00001
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
88 5PX -0.00001 0.00000 0.00000 0.00000 0.00000
89 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
90 5PZ -0.00003 0.00000 0.00000 0.00000 -0.00002
91 7 H 1S -0.00047 0.00000 0.00000 0.00000 0.00000
92 2S -0.00058 0.00000 0.00000 0.00000 0.00000
93 3S -0.00007 0.00000 0.00000 0.00000 0.00000
94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
99 5PZ -0.00003 0.00000 0.00000 0.00000 0.00000
100 8 H 1S 0.00008 0.00000 0.00000 0.00000 0.00000
101 2S 0.00000 0.00000 0.00000 0.00000 -0.00002
102 3S -0.00023 0.00000 0.00000 0.00000 -0.00001
103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
106 5PX -0.00001 0.00000 0.00000 0.00000 0.00000
107 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 5PZ -0.00004 0.00000 0.00000 0.00000 0.00001
71 72 73 74 75
71 5PY 0.00015
72 5PZ 0.00000 0.00093
73 5 H 1S 0.00000 0.00000 0.35838
74 2S 0.00000 0.00000 0.07963 0.04118
75 3S 0.00000 0.00000 -0.00050 -0.00013 0.00113
76 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
77 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
78 4PZ 0.00000 0.00001 0.00000 0.00000 0.00000
79 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
80 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
81 5PZ 0.00000 -0.00008 0.00000 0.00000 0.00000
82 6 H 1S 0.00001 0.00002 0.00000 0.00005 -0.00047
83 2S 0.00001 0.00001 0.00005 0.00036 -0.00058
84 3S 0.00000 -0.00003 -0.00047 -0.00058 -0.00007
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
88 5PX 0.00000 -0.00001 0.00002 0.00004 -0.00001
89 5PY 0.00000 -0.00001 0.00001 0.00001 0.00000
90 5PZ 0.00000 -0.00005 0.00002 0.00001 -0.00003
91 7 H 1S 0.00003 0.00002 0.00000 0.00000 0.00008
92 2S 0.00005 0.00001 0.00000 0.00003 0.00000
93 3S -0.00001 -0.00003 0.00008 0.00000 -0.00023
94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PX 0.00000 0.00000 0.00000 -0.00002 -0.00001
98 5PY 0.00000 -0.00002 0.00000 -0.00001 0.00000
99 5PZ -0.00002 -0.00005 -0.00001 -0.00004 -0.00004
100 8 H 1S 0.00000 -0.00001 0.00000 0.00005 -0.00047
101 2S -0.00001 -0.00004 0.00005 0.00036 -0.00058
102 3S 0.00000 -0.00004 -0.00047 -0.00058 -0.00007
103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
106 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
107 5PY 0.00000 0.00000 0.00003 0.00005 -0.00001
108 5PZ 0.00000 0.00002 0.00002 0.00001 -0.00003
76 77 78 79 80
76 4PX 0.00091
77 4PY 0.00000 0.00033
78 4PZ 0.00000 0.00000 0.00027
79 5PX -0.00008 0.00000 0.00000 0.00026
80 5PY 0.00000 -0.00002 0.00000 0.00000 0.00015
81 5PZ 0.00000 0.00000 -0.00016 0.00000 0.00000
82 6 H 1S 0.00000 0.00000 0.00000 0.00002 0.00001
83 2S 0.00000 0.00000 0.00000 0.00004 0.00001
84 3S 0.00000 0.00000 0.00000 -0.00001 0.00000
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
89 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
90 5PZ 0.00000 0.00000 0.00000 -0.00002 0.00000
91 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
92 2S 0.00000 0.00000 0.00000 -0.00002 -0.00001
93 3S 0.00000 0.00000 0.00000 -0.00001 0.00000
94 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
95 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
98 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
99 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
100 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00003
101 2S 0.00000 0.00000 0.00000 0.00000 0.00005
102 3S 0.00000 0.00000 0.00000 0.00000 -0.00001
103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
106 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
107 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
81 82 83 84 85
81 5PZ 0.00093
82 6 H 1S 0.00002 0.35838
83 2S 0.00001 0.07963 0.04118
84 3S -0.00003 -0.00050 -0.00013 0.00113
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00004
86 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
87 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
88 5PX -0.00001 0.00000 0.00000 0.00000 0.00001
89 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
90 5PZ -0.00005 0.00000 0.00000 0.00000 0.00000
91 7 H 1S -0.00001 -0.00025 0.00034 0.00169 0.00001
92 2S -0.00004 0.00034 0.00245 0.00142 0.00003
93 3S -0.00004 0.00169 0.00142 0.00043 0.00000
94 4PX 0.00000 0.00000 0.00003 0.00001 0.00000
95 4PY 0.00000 0.00002 0.00009 0.00001 0.00000
96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PX 0.00001 0.00032 0.00020 0.00001 0.00000
98 5PY 0.00000 0.00064 0.00044 -0.00002 0.00000
99 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
100 8 H 1S 0.00002 -0.00025 0.00034 0.00169 0.00001
101 2S 0.00001 0.00034 0.00245 0.00142 0.00003
102 3S -0.00003 0.00169 0.00142 0.00043 0.00000
103 4PX 0.00000 0.00000 0.00003 0.00001 0.00000
104 4PY 0.00000 0.00002 0.00009 0.00001 0.00000
105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
106 5PX 0.00000 0.00032 0.00020 0.00001 0.00000
107 5PY -0.00002 0.00064 0.00044 -0.00002 0.00000
108 5PZ -0.00005 0.00000 0.00000 0.00000 0.00000
86 87 88 89 90
86 4PY 0.00120
87 4PZ 0.00000 0.00027
88 5PX 0.00000 0.00000 0.00009
89 5PY -0.00010 0.00000 0.00000 0.00032
90 5PZ 0.00000 -0.00016 0.00000 0.00000 0.00093
91 7 H 1S 0.00001 0.00000 0.00016 0.00080 0.00000
92 2S 0.00010 0.00000 0.00012 0.00052 0.00000
93 3S 0.00003 0.00000 -0.00002 0.00001 0.00000
94 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
95 4PY 0.00000 0.00000 0.00000 0.00001 0.00000
96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
97 5PX 0.00002 0.00000 0.00000 -0.00003 0.00000
98 5PY 0.00002 0.00000 0.00002 -0.00001 0.00000
99 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00008
100 8 H 1S 0.00001 0.00000 0.00016 0.00080 0.00000
101 2S 0.00010 0.00000 0.00012 0.00052 0.00000
102 3S 0.00003 0.00000 -0.00002 0.00001 0.00000
103 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
104 4PY 0.00000 0.00000 0.00000 0.00001 0.00000
105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
106 5PX 0.00002 0.00000 0.00000 -0.00003 0.00000
107 5PY 0.00002 0.00000 0.00002 -0.00001 0.00000
108 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00008
91 92 93 94 95
91 7 H 1S 0.35838
92 2S 0.07963 0.04118
93 3S -0.00050 -0.00013 0.00113
94 4PX 0.00000 0.00000 0.00000 0.00091
95 4PY 0.00000 0.00000 0.00000 0.00000 0.00033
96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
97 5PX 0.00000 0.00000 0.00000 -0.00008 0.00000
98 5PY 0.00000 0.00000 0.00000 0.00000 -0.00002
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
100 8 H 1S -0.00025 0.00034 0.00169 0.00002 0.00000
101 2S 0.00034 0.00245 0.00142 0.00013 0.00000
102 3S 0.00169 0.00142 0.00043 0.00003 0.00000
103 4PX 0.00002 0.00013 0.00003 0.00000 0.00000
104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
106 5PX 0.00096 0.00064 -0.00001 0.00003 0.00000
107 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
96 97 98 99 100
96 4PZ 0.00027
97 5PX 0.00000 0.00026
98 5PY 0.00000 0.00000 0.00015
99 5PZ -0.00016 0.00000 0.00000 0.00093
100 8 H 1S 0.00000 0.00096 0.00000 0.00000 0.35838
101 2S 0.00000 0.00064 0.00000 0.00000 0.07963
102 3S 0.00000 -0.00001 0.00000 0.00000 -0.00050
103 4PX 0.00000 0.00003 0.00000 0.00000 0.00000
104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
105 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000
106 5PX 0.00000 -0.00002 0.00000 0.00000 0.00000
107 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
108 5PZ 0.00001 0.00000 0.00000 -0.00008 0.00000
101 102 103 104 105
101 2S 0.04118
102 3S -0.00013 0.00113
103 4PX 0.00000 0.00000 0.00091
104 4PY 0.00000 0.00000 0.00000 0.00033
105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00027
106 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000
107 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000
108 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00016
106 107 108
106 5PX 0.00026
107 5PY 0.00000 0.00015
108 5PZ 0.00000 0.00000 0.00093
Gross orbital populations:
Total Alpha Beta Spin
1 1 Si 1S 2.00009 1.00004 1.00004 0.00000
2 2S 2.00436 1.00218 1.00218 0.00000
3 3S 0.73974 0.36987 0.36987 0.00000
4 4S 0.38600 0.19300 0.19300 0.00000
5 5S -0.08501 -0.04251 -0.04251 0.00000
6 6PX 1.99221 0.99611 0.99611 0.00000
7 6PY 1.99221 0.99611 0.99611 0.00000
8 6PZ 1.99210 0.99605 0.99605 0.00000
9 7PX 0.49482 0.24741 0.24741 0.00000
10 7PY 0.49482 0.24741 0.24741 0.00000
11 7PZ 0.51803 0.25902 0.25902 0.00000
12 8PX 0.45261 0.22631 0.22631 0.00000
13 8PY 0.45261 0.22631 0.22631 0.00000
14 8PZ 0.37586 0.18793 0.18793 0.00000
15 9PX 0.00613 0.00307 0.00307 0.00000
16 9PY 0.00613 0.00307 0.00307 0.00000
17 9PZ -0.00214 -0.00107 -0.00107 0.00000
18 10D 0 0.05676 0.02838 0.02838 0.00000
19 10D+1 0.02788 0.01394 0.01394 0.00000
20 10D-1 0.02788 0.01394 0.01394 0.00000
21 10D+2 0.05146 0.02573 0.02573 0.00000
22 10D-2 0.05146 0.02573 0.02573 0.00000
23 11D 0 0.01289 0.00644 0.00644 0.00000
24 11D+1 -0.02532 -0.01266 -0.01266 0.00000
25 11D-1 -0.02532 -0.01266 -0.01266 0.00000
26 11D+2 0.02924 0.01462 0.01462 0.00000
27 11D-2 0.02924 0.01462 0.01462 0.00000
28 2 Si 1S 2.00009 1.00004 1.00004 0.00000
29 2S 2.00436 1.00218 1.00218 0.00000
30 3S 0.73974 0.36987 0.36987 0.00000
31 4S 0.38600 0.19300 0.19300 0.00000
32 5S -0.08501 -0.04251 -0.04251 0.00000
33 6PX 1.99221 0.99611 0.99611 0.00000
34 6PY 1.99221 0.99611 0.99611 0.00000
35 6PZ 1.99210 0.99605 0.99605 0.00000
36 7PX 0.49482 0.24741 0.24741 0.00000
37 7PY 0.49482 0.24741 0.24741 0.00000
38 7PZ 0.51803 0.25902 0.25902 0.00000
39 8PX 0.45261 0.22631 0.22631 0.00000
40 8PY 0.45261 0.22631 0.22631 0.00000
41 8PZ 0.37586 0.18793 0.18793 0.00000
42 9PX 0.00613 0.00307 0.00307 0.00000
43 9PY 0.00613 0.00307 0.00307 0.00000
44 9PZ -0.00214 -0.00107 -0.00107 0.00000
45 10D 0 0.05676 0.02838 0.02838 0.00000
46 10D+1 0.02788 0.01394 0.01394 0.00000
47 10D-1 0.02788 0.01394 0.01394 0.00000
48 10D+2 0.05146 0.02573 0.02573 0.00000
49 10D-2 0.05146 0.02573 0.02573 0.00000
50 11D 0 0.01289 0.00644 0.00644 0.00000
51 11D+1 -0.02532 -0.01266 -0.01266 0.00000
52 11D-1 -0.02532 -0.01266 -0.01266 0.00000
53 11D+2 0.02924 0.01462 0.01462 0.00000
54 11D-2 0.02924 0.01462 0.01462 0.00000
55 3 H 1S 0.72856 0.36428 0.36428 0.00000
56 2S 0.22826 0.11413 0.11413 0.00000
57 3S 0.01075 0.00537 0.00537 0.00000
58 4PX 0.00071 0.00035 0.00035 0.00000
59 4PY 0.00949 0.00475 0.00475 0.00000
60 4PZ 0.00248 0.00124 0.00124 0.00000
61 5PX 0.00227 0.00113 0.00113 0.00000
62 5PY 0.00313 0.00156 0.00156 0.00000
63 5PZ -0.00457 -0.00229 -0.00229 0.00000
64 4 H 1S 0.72856 0.36428 0.36428 0.00000
65 2S 0.22826 0.11413 0.11413 0.00000
66 3S 0.01075 0.00537 0.00537 0.00000
67 4PX 0.00730 0.00365 0.00365 0.00000
68 4PY 0.00290 0.00145 0.00145 0.00000
69 4PZ 0.00248 0.00124 0.00124 0.00000
70 5PX 0.00291 0.00146 0.00146 0.00000
71 5PY 0.00248 0.00124 0.00124 0.00000
72 5PZ -0.00457 -0.00229 -0.00229 0.00000
73 5 H 1S 0.72856 0.36428 0.36428 0.00000
74 2S 0.22826 0.11413 0.11413 0.00000
75 3S 0.01075 0.00537 0.00537 0.00000
76 4PX 0.00730 0.00365 0.00365 0.00000
77 4PY 0.00290 0.00145 0.00145 0.00000
78 4PZ 0.00248 0.00124 0.00124 0.00000
79 5PX 0.00291 0.00146 0.00146 0.00000
80 5PY 0.00248 0.00124 0.00124 0.00000
81 5PZ -0.00457 -0.00229 -0.00229 0.00000
82 6 H 1S 0.72856 0.36428 0.36428 0.00000
83 2S 0.22826 0.11413 0.11413 0.00000
84 3S 0.01075 0.00537 0.00537 0.00000
85 4PX 0.00071 0.00035 0.00035 0.00000
86 4PY 0.00949 0.00475 0.00475 0.00000
87 4PZ 0.00248 0.00124 0.00124 0.00000
88 5PX 0.00227 0.00113 0.00113 0.00000
89 5PY 0.00313 0.00156 0.00156 0.00000
90 5PZ -0.00457 -0.00229 -0.00229 0.00000
91 7 H 1S 0.72856 0.36428 0.36428 0.00000
92 2S 0.22826 0.11413 0.11413 0.00000
93 3S 0.01075 0.00537 0.00537 0.00000
94 4PX 0.00730 0.00365 0.00365 0.00000
95 4PY 0.00290 0.00145 0.00145 0.00000
96 4PZ 0.00248 0.00124 0.00124 0.00000
97 5PX 0.00291 0.00146 0.00146 0.00000
98 5PY 0.00248 0.00124 0.00124 0.00000
99 5PZ -0.00457 -0.00229 -0.00229 0.00000
100 8 H 1S 0.72856 0.36428 0.36428 0.00000
101 2S 0.22826 0.11413 0.11413 0.00000
102 3S 0.01075 0.00537 0.00537 0.00000
103 4PX 0.00730 0.00365 0.00365 0.00000
104 4PY 0.00290 0.00145 0.00145 0.00000
105 4PZ 0.00248 0.00124 0.00124 0.00000
106 5PX 0.00291 0.00146 0.00146 0.00000
107 5PY 0.00248 0.00124 0.00124 0.00000
108 5PZ -0.00457 -0.00229 -0.00229 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 Si 12.530165 0.333993 0.409845 0.409845 0.409845 -0.012304
2 Si 0.333993 12.530165 -0.012304 -0.012304 -0.012304 0.409845
3 H 0.409845 -0.012304 0.561050 0.013037 0.013037 -0.000232
4 H 0.409845 -0.012304 0.013037 0.561050 0.013037 -0.001680
5 H 0.409845 -0.012304 0.013037 0.013037 0.561050 -0.001680
6 H -0.012304 0.409845 -0.000232 -0.001680 -0.001680 0.561050
7 H -0.012304 0.409845 -0.001680 -0.001680 -0.000232 0.013037
8 H -0.012304 0.409845 -0.001680 -0.000232 -0.001680 0.013037
7 8
1 Si -0.012304 -0.012304
2 Si 0.409845 0.409845
3 H -0.001680 -0.001680
4 H -0.001680 -0.000232
5 H -0.000232 -0.001680
6 H 0.013037 0.013037
7 H 0.561050 0.013037
8 H 0.013037 0.561050
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 -0.056782 0.000000
2 Si -0.056782 0.000000
3 H 0.018927 0.000000
4 H 0.018927 0.000000
5 H 0.018927 0.000000
6 H 0.018927 0.000000
7 H 0.018927 0.000000
8 H 0.018927 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>= 313.8546
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= -32.0020 YY= -32.0020 ZZ= -32.9737
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.3239 YY= 0.3239 ZZ= -0.6478
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= -85.6299 YYYY= -85.6299 ZZZZ= -361.9535 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.4923 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -28.5433 XXZZ= -79.9898 YYZZ= -79.9898
XXYZ= 2.4923 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 9.044373104296D+01 E-N=-1.566785639550D+03 KE= 5.812779407349D+02
Symmetry AG KE= 2.657532651178D+02
Symmetry BG KE= 2.605223395363D+01
Symmetry AU KE= 2.599086499616D+01
Symmetry BU KE= 2.634815766674D+02
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -68.781813 92.240482
2 (A2U)--O -68.781813 92.240755
3 (A1G)--O -6.131116 13.238228
4 (A2U)--O -6.131009 13.239327
5 (A1G)--O -4.237129 12.186003
6 (EU)--O -4.236955 12.192005
7 (EU)--O -4.236955 12.192005
8 (EG)--O -4.236875 12.192757
9 (EG)--O -4.236875 12.192757
10 (A2U)--O -4.236481 12.199699
11 (A1G)--O -0.758956 1.099685
12 (A2U)--O -0.680921 1.065575
13 (EU)--O -0.498515 0.803428
14 (EU)--O -0.498515 0.803428
15 (EG)--O -0.471247 0.833360
16 (EG)--O -0.471247 0.833360
17 (A1G)--O -0.404180 1.086117
18 (A1G)--V 0.039214 0.106770
19 (A2U)--V 0.041483 0.101919
20 (EU)--V 0.064640 0.099417
21 (EU)--V 0.064640 0.099417
22 (EG)--V 0.071642 0.089269
23 (EG)--V 0.071642 0.089269
24 (A1G)--V 0.074543 0.110325
25 (EG)--V 0.088999 0.131741
26 (EG)--V 0.088999 0.131741
27 (EU)--V 0.102259 0.221840
28 (EU)--V 0.102259 0.221840
29 (A2U)--V 0.102941 0.142438
30 (A2U)--V 0.140100 0.558588
31 (EU)--V 0.159060 0.471127
32 (EU)--V 0.159060 0.471127
33 (A1G)--V 0.165391 0.460566
34 (EG)--V 0.195444 0.407580
35 (EG)--V 0.195444 0.407580
36 (A2U)--V 0.216773 0.601047
37 (EU)--V 0.238245 0.360599
38 (EU)--V 0.238245 0.360599
39 (A1G)--V 0.246719 0.411557
40 (A2U)--V 0.289429 1.114321
41 (EG)--V 0.320649 0.557958
42 (EG)--V 0.320649 0.557958
43 (A1G)--V 0.345356 0.789891
44 (A2U)--V 0.357395 0.709561
45 (EU)--V 0.370083 0.718626
46 (EU)--V 0.370083 0.718626
47 (EG)--V 0.399534 0.611823
48 (EG)--V 0.399534 0.611823
49 (EG)--V 0.410085 0.549680
50 (EG)--V 0.410085 0.549680
51 (A1U)--V 0.422040 0.485624
52 (EU)--V 0.436241 0.636529
53 (EU)--V 0.436241 0.636529
54 (A1G)--V 0.467307 0.637479
55 (A2G)--V 0.467389 0.533007
56 (EG)--V 0.537463 0.801246
57 (EG)--V 0.537463 0.801246
58 (A2U)--V 0.543933 0.674928
59 (EU)--V 0.546809 0.732433
60 (EU)--V 0.546809 0.732433
61 (EG)--V 0.584741 0.682702
62 (EG)--V 0.584741 0.682702
63 (A2U)--V 0.591319 1.222197
64 (EU)--V 0.606442 0.689554
65 (EU)--V 0.606442 0.689554
66 (EU)--V 0.690755 1.079091
67 (EU)--V 0.690755 1.079091
68 (A1G)--V 0.694091 1.229169
69 (A1G)--V 0.702009 1.082810
70 (A2U)--V 0.717417 1.814279
71 (EG)--V 0.764037 1.677152
72 (EG)--V 0.764037 1.677152
73 (A1G)--V 0.790643 1.762033
74 (A1G)--V 0.809953 1.850877
75 (EU)--V 0.813041 1.432621
76 (EU)--V 0.813041 1.432621
77 (EG)--V 0.909348 1.259331
78 (EG)--V 0.909348 1.259331
79 (A2U)--V 0.964705 1.975837
80 (EG)--V 1.001487 1.946350
81 (EG)--V 1.001487 1.946350
82 (EU)--V 1.007514 2.013530
83 (EU)--V 1.007514 2.013530
84 (A2U)--V 1.192683 2.196532
85 (A2U)--V 1.278849 1.767510
86 (EG)--V 1.384945 2.160447
87 (EG)--V 1.384945 2.160447
88 (A1G)--V 1.398823 2.158805
89 (EU)--V 1.443935 2.222979
90 (EU)--V 1.443935 2.222979
91 (A1U)--V 1.772473 2.110798
92 (A2G)--V 1.806397 2.141490
93 (EG)--V 1.909750 2.261890
94 (EG)--V 1.909750 2.261890
95 (EU)--V 1.910543 2.245395
96 (EU)--V 1.910543 2.245395
97 (A2U)--V 2.008627 2.347271
98 (A1G)--V 2.022425 2.468703
99 (EG)--V 2.125976 2.519202
100 (EG)--V 2.125976 2.519202
101 (EU)--V 2.131025 2.476729
102 (EU)--V 2.131025 2.476729
103 (A1G)--V 2.177232 2.980830
104 (A2U)--V 2.228550 3.075477
105 (EG)--V 2.289776 3.111568
106 (EG)--V 2.289776 3.111568
107 (EU)--V 2.377136 3.337669
108 (EU)--V 2.377136 3.337669
Total kinetic energy from orbitals= 5.812779407349D+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 Thu Apr 4 19:43:03 2019, MaxMem= 13421772800 cpu: 6.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H6Si2\LOOS\04-Apr-201
9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Si\Si,1,2.3542
1744\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,2,1.48548901,1,110.49912
192,3,180.,0\H,2,1.48548901,1,110.49912192,6,120.,0\H,2,1.48548901,1,1
10.49912192,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-581.34
07215\MP2=-581.5646769\MP3=-581.608595\PUHF=-581.3407215\PMP2-0=-581.5
646769\MP4SDQ=-581.616422\CCSD=-581.6176833\CCSD(T)=-581.6246791\RMSD=
3.822e-09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@
THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD
FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE
Job cpu time: 0 days 2 hours 58 minutes 34.7 seconds.
File lengths (MBytes): RWF= 166 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:43:03 2019.
Reference in New Issue View Git Blame Copy Permalink