52097 lines
3.5 MiB
52097 lines
3.5 MiB
Entering Gaussian System, Link 0=g09
|
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Input=SiH4.inp
|
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Output=SiH4.out
|
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Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42440/Gau-155990.inp" -scrdir="/mnt/beegfs/tmpdir/42440/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 155991.
|
|
|
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
|
Gaussian, Inc. All Rights Reserved.
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|
|
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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.
|
|
|
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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|
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---------------------------------------------------------------
|
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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.
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|
---------------------------------------------------------------
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|
|
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Cite this work as:
|
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Gaussian 09, Revision D.01,
|
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
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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,
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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,
|
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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|
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
|
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-------------------------------------
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#p ROCCSD(T) cc-pV5Z pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=3,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 10:39:43 2019, MaxMem= 13421772800 cpu: 5.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
|
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Charge = 0 Multiplicity = 1
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Si
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H 1 R
|
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H 1 R 2 109.47122
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H 1 R 2 109.47122 3 120. 0
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H 1 R 2 109.47122 3 -120. 0
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Variables:
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R 1.48242
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3 tetrahedral angles replaced.
|
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NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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3 tetrahedral angles replaced.
|
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Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
|
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|
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Atom 1 2 3 4 5
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IAtWgt= 28 1 1 1 1
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AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 10:39:43 2019, MaxMem= 13421772800 cpu: 1.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.482420
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3 1 0 1.397639 0.000000 -0.494140
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4 1 0 -0.698819 -1.210391 -0.494140
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5 1 0 -0.698819 1.210391 -0.494140
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---------------------------------------------------------------------
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Distance matrix (angstroms):
|
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1 2 3 4 5
|
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1 Si 0.000000
|
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2 H 1.482420 0.000000
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3 H 1.482420 2.420781 0.000000
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4 H 1.482420 2.420781 2.420781 0.000000
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5 H 1.482420 2.420781 2.420781 2.420781 0.000000
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Stoichiometry H4Si
|
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Framework group TD[O(Si),4C3(H)]
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Deg. of freedom 1
|
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Full point group TD NOp 24
|
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Largest Abelian subgroup D2 NOp 4
|
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Largest concise Abelian subgroup D2 NOp 4
|
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Standard orientation:
|
|
---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
|
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.000000
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2 1 0 0.855876 0.855876 0.855876
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3 1 0 -0.855876 -0.855876 0.855876
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4 1 0 -0.855876 0.855876 -0.855876
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5 1 0 0.855876 -0.855876 -0.855876
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---------------------------------------------------------------------
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Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698
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Leave Link 202 at Fri Apr 5 10:39:44 2019, MaxMem= 13421772800 cpu: 0.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pV5Z (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
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Ernie: 19 primitive shells out of 154 were deleted.
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AO basis set (Overlap normalization):
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Atom Si1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.3948000000D+07 0.2040872859D-05
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0.5911000000D+06 0.1584637525D-04
|
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0.1345000000D+06 0.8339394765D-04
|
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0.3812000000D+05 0.3515013326D-03
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|
0.1246000000D+05 0.1277118250D-02
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|
0.4504000000D+04 0.4153566115D-02
|
|
0.1758000000D+04 0.1230792967D-01
|
|
0.7291000000D+03 0.3332294250D-01
|
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0.3180000000D+03 0.8101436913D-01
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0.1446000000D+03 0.1703423148D+00
|
|
0.6797000000D+02 0.2869414681D+00
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|
0.3282000000D+02 0.3303191586D+00
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0.1603000000D+02 0.1965394819D+00
|
|
0.7396000000D+01 0.3563452438D-01
|
|
Atom Si1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
|
0.4504000000D+04 -0.2193876996D-04
|
|
0.1758000000D+04 -0.8423552025D-04
|
|
0.7291000000D+03 -0.7916612886D-03
|
|
0.3180000000D+03 -0.3682405620D-02
|
|
0.1446000000D+03 -0.1899642691D-01
|
|
0.6797000000D+02 -0.6626604845D-01
|
|
0.3282000000D+02 -0.1857004063D+00
|
|
0.1603000000D+02 -0.1971042190D+00
|
|
0.7396000000D+01 0.2581674569D+00
|
|
0.3661000000D+01 0.9637657221D+00
|
|
Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
|
0.7291000000D+03 -0.7131932657D-04
|
|
0.1446000000D+03 -0.6950957134D-03
|
|
0.6797000000D+02 0.6715840347D-04
|
|
0.3282000000D+02 -0.1754008400D-02
|
|
0.1603000000D+02 0.9953305242D-02
|
|
0.7396000000D+01 -0.2360406110D-01
|
|
0.3661000000D+01 -0.1343687048D+00
|
|
0.1823000000D+01 -0.8623637931D+00
|
|
Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
|
0.9147000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
|
0.3393000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
|
|
0.1500000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
|
|
0.6438000000D-01 0.1000000000D+01
|
|
Atom Si1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
|
0.1780000000D+04 0.3945930348D-03
|
|
0.4218000000D+03 0.3240665813D-02
|
|
0.1367000000D+03 0.1827795416D-01
|
|
0.5181000000D+02 0.6545787944D-01
|
|
0.2160000000D+02 0.1932008769D+00
|
|
0.9563000000D+01 0.3359431150D+00
|
|
0.4350000000D+01 0.5310000684D+00
|
|
Atom Si1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
|
0.1367000000D+03 0.9090151537D-03
|
|
0.5181000000D+02 -0.4472310346D-02
|
|
0.2160000000D+02 -0.1526112998D-01
|
|
0.9563000000D+01 -0.1334763639D+00
|
|
0.4350000000D+01 -0.1581566018D+00
|
|
0.2006000000D+01 -0.7756890351D+00
|
|
Atom Si1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000
|
|
0.9205000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000
|
|
0.3500000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000
|
|
0.1381000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000
|
|
0.5338000000D-01 0.1000000000D+01
|
|
Atom Si1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000
|
|
0.1260000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000
|
|
0.3210000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000
|
|
0.8170000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000
|
|
0.2082000000D+01 0.1000000000D+01
|
|
Atom Si1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000
|
|
0.1690000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000
|
|
0.3410000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000
|
|
0.6880000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000
|
|
0.3200000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000
|
|
0.7050000000D+00 0.1000000000D+01
|
|
Atom Si1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.000000000000
|
|
0.5830000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 24 S 4 bf 96 - 96 1.617370308717 1.617370308717 1.617370308717
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H2 Shell 25 S 1 bf 97 - 97 1.617370308717 1.617370308717 1.617370308717
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 26 S 1 bf 98 - 98 1.617370308717 1.617370308717 1.617370308717
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 27 S 1 bf 99 - 99 1.617370308717 1.617370308717 1.617370308717
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 28 S 1 bf 100 - 100 1.617370308717 1.617370308717 1.617370308717
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H2 Shell 29 P 1 bf 101 - 103 1.617370308717 1.617370308717 1.617370308717
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 30 P 1 bf 104 - 106 1.617370308717 1.617370308717 1.617370308717
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 31 P 1 bf 107 - 109 1.617370308717 1.617370308717 1.617370308717
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 32 P 1 bf 110 - 112 1.617370308717 1.617370308717 1.617370308717
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 33 D 1 bf 113 - 117 1.617370308717 1.617370308717 1.617370308717
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 34 D 1 bf 118 - 122 1.617370308717 1.617370308717 1.617370308717
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 35 D 1 bf 123 - 127 1.617370308717 1.617370308717 1.617370308717
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 36 F 1 bf 128 - 134 1.617370308717 1.617370308717 1.617370308717
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 37 F 1 bf 135 - 141 1.617370308717 1.617370308717 1.617370308717
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 38 G 1 bf 142 - 150 1.617370308717 1.617370308717 1.617370308717
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 39 S 4 bf 151 - 151 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H3 Shell 40 S 1 bf 152 - 152 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 41 S 1 bf 153 - 153 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 42 S 1 bf 154 - 154 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 43 S 1 bf 155 - 155 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 44 P 1 bf 156 - 158 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 45 P 1 bf 159 - 161 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 46 P 1 bf 162 - 164 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 47 P 1 bf 165 - 167 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 48 D 1 bf 168 - 172 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 49 D 1 bf 173 - 177 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 50 D 1 bf 178 - 182 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 51 F 1 bf 183 - 189 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 52 F 1 bf 190 - 196 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 53 G 1 bf 197 - 205 -1.617370308717 -1.617370308717 1.617370308717
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 54 S 4 bf 206 - 206 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H4 Shell 55 S 1 bf 207 - 207 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 56 S 1 bf 208 - 208 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 57 S 1 bf 209 - 209 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 58 S 1 bf 210 - 210 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 59 P 1 bf 211 - 213 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 60 P 1 bf 214 - 216 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 61 P 1 bf 217 - 219 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 62 P 1 bf 220 - 222 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 63 D 1 bf 223 - 227 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 64 D 1 bf 228 - 232 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 65 D 1 bf 233 - 237 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 66 F 1 bf 238 - 244 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 67 F 1 bf 245 - 251 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 68 G 1 bf 252 - 260 -1.617370308717 1.617370308717 -1.617370308717
|
|
0.2358000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 69 S 4 bf 261 - 261 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.4020000000D+03 0.5088104278D-02
|
|
0.6024000000D+02 0.3948295972D-01
|
|
0.1373000000D+02 0.2042718854D+00
|
|
0.3905000000D+01 0.8184370745D+00
|
|
Atom H5 Shell 70 S 1 bf 262 - 262 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.1283000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 71 S 1 bf 263 - 263 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.4655000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 72 S 1 bf 264 - 264 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.1811000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 73 S 1 bf 265 - 265 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.7279000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 74 P 1 bf 266 - 268 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.4516000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 75 P 1 bf 269 - 271 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.1712000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 76 P 1 bf 272 - 274 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 77 P 1 bf 275 - 277 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.2460000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 78 D 1 bf 278 - 282 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.2950000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 79 D 1 bf 283 - 287 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.1206000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 80 D 1 bf 288 - 292 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.4930000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 81 F 1 bf 293 - 299 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.2506000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 82 F 1 bf 300 - 306 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.8750000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 83 G 1 bf 307 - 315 1.617370308717 -1.617370308717 -1.617370308717
|
|
0.2358000000D+01 0.1000000000D+01
|
|
There are 107 symmetry adapted cartesian basis functions of A symmetry.
|
|
There are 101 symmetry adapted cartesian basis functions of B1 symmetry.
|
|
There are 101 symmetry adapted cartesian basis functions of B2 symmetry.
|
|
There are 101 symmetry adapted cartesian basis functions of B3 symmetry.
|
|
There are 81 symmetry adapted basis functions of A symmetry.
|
|
There are 78 symmetry adapted basis functions of B1 symmetry.
|
|
There are 78 symmetry adapted basis functions of B2 symmetry.
|
|
There are 78 symmetry adapted basis functions of B3 symmetry.
|
|
315 basis functions, 484 primitive gaussians, 410 cartesian basis functions
|
|
9 alpha electrons 9 beta electrons
|
|
nuclear repulsion energy 21.3018226145 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Fri Apr 5 10:39:44 2019, MaxMem= 13421772800 cpu: 2.1
|
|
(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= 315 RedAO= T EigKep= 4.12D-05 NBF= 81 78 78 78
|
|
NBsUse= 315 1.00D-06 EigRej= -1.00D+00 NBFU= 81 78 78 78
|
|
Leave Link 302 at Fri Apr 5 10:39:45 2019, MaxMem= 13421772800 cpu: 21.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Fri Apr 5 10:39:45 2019, MaxMem= 13421772800 cpu: 1.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 5.34D-02 ExpMax= 3.95D+06 ExpMxC= 1.76D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -291.054061430824
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
|
|
Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1)
|
|
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
|
|
(T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (T2)
|
|
(T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2)
|
|
(T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1)
|
|
(T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2)
|
|
(T1) (T1) (T1) (A1) (T1) (T1) (T1) (E) (E) (T2)
|
|
(T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1)
|
|
(A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E)
|
|
(E) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T2)
|
|
(T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (A1) (T2)
|
|
(T2) (T2) (T1) (T1) (T1) (A2) (E) (E) (A1) (T2)
|
|
(T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2)
|
|
(T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2)
|
|
(T2) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1)
|
|
(T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2)
|
|
(T2) (T1) (T1) (T1) (A1) (E) (E) (T2) (T2) (T2)
|
|
(T1) (T1) (T1) (T1) (T1) (T1) (T2) (T2) (T2) (E)
|
|
(E) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2)
|
|
(E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2)
|
|
(T2) (T2) (A2) (T1) (T1) (T1) (T2) (T2) (T2) (T1)
|
|
(T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1)
|
|
(T1) (T2) (T2) (T2) (A2) (T2) (T2) (T2) (T1) (T1)
|
|
(T1) (E) (E) (E) (E) (T2) (T2) (T2) (A1) (T2)
|
|
(T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (A1)
|
|
(E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2)
|
|
(T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (E)
|
|
(E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T1) (T1)
|
|
(T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
|
|
(T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1)
|
|
(T1) (A1) (T2) (T2) (T2) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Fri Apr 5 10:39:46 2019, MaxMem= 13421772800 cpu: 29.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1548861698.
|
|
IVT= 538424 IEndB= 538424 NGot= 13421772800 MDV= 12801796414
|
|
LenX= 12801796414 LenY= 12801627873
|
|
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= 49770 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -291.231097640989
|
|
DIIS: error= 4.35D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -291.231097640989 IErMin= 1 ErrMin= 4.35D-02
|
|
ErrMax= 4.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-01 BMatP= 1.28D-01
|
|
IDIUse=3 WtCom= 5.65D-01 WtEn= 4.35D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.602 Goal= None Shift= 0.000
|
|
GapD= 0.602 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=6.46D-04 MaxDP=5.72D-02 OVMax= 4.86D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -291.267165779429 Delta-E= -0.036068138440 Rises=F Damp=F
|
|
DIIS: error= 3.13D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -291.267165779429 IErMin= 2 ErrMin= 3.13D-03
|
|
ErrMax= 3.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-03 BMatP= 1.28D-01
|
|
IDIUse=3 WtCom= 9.69D-01 WtEn= 3.13D-02
|
|
Coeff-Com: -0.597D-01 0.106D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.578D-01 0.106D+01
|
|
Gap= 0.589 Goal= None Shift= 0.000
|
|
RMSDP=6.60D-05 MaxDP=4.70D-03 DE=-3.61D-02 OVMax= 8.61D-03
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -291.267934496577 Delta-E= -0.000768717147 Rises=F Damp=F
|
|
DIIS: error= 7.22D-04 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -291.267934496577 IErMin= 3 ErrMin= 7.22D-04
|
|
ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-05 BMatP= 1.31D-03
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03
|
|
Coeff-Com: -0.473D-02 0.491D-02 0.100D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.469D-02 0.487D-02 0.100D+01
|
|
Gap= 0.587 Goal= None Shift= 0.000
|
|
RMSDP=1.89D-05 MaxDP=2.16D-03 DE=-7.69D-04 OVMax= 2.58D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -291.267981885792 Delta-E= -0.000047389216 Rises=F Damp=F
|
|
DIIS: error= 2.50D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -291.267981885792 IErMin= 4 ErrMin= 2.50D-04
|
|
ErrMax= 2.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-06 BMatP= 2.14D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03
|
|
Coeff-Com: 0.258D-02-0.262D-01-0.305D+00 0.133D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.257D-02-0.261D-01-0.304D+00 0.133D+01
|
|
Gap= 0.588 Goal= None Shift= 0.000
|
|
RMSDP=7.58D-06 MaxDP=7.76D-04 DE=-4.74D-05 OVMax= 1.29D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -291.267988176670 Delta-E= -0.000006290878 Rises=F Damp=F
|
|
DIIS: error= 3.00D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -291.267988176670 IErMin= 5 ErrMin= 3.00D-05
|
|
ErrMax= 3.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.23D-08 BMatP= 1.83D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.268D-03 0.453D-02 0.811D-02-0.176D+00 0.116D+01
|
|
Coeff: -0.268D-03 0.453D-02 0.811D-02-0.176D+00 0.116D+01
|
|
Gap= 0.588 Goal= None Shift= 0.000
|
|
RMSDP=1.04D-06 MaxDP=6.83D-05 DE=-6.29D-06 OVMax= 1.75D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -291.267988278171 Delta-E= -0.000000101501 Rises=F Damp=F
|
|
DIIS: error= 3.74D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -291.267988278171 IErMin= 6 ErrMin= 3.74D-06
|
|
ErrMax= 3.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-10 BMatP= 3.23D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.442D-04 0.255D-03 0.999D-02-0.323D-01-0.965D-02 0.103D+01
|
|
Coeff: -0.442D-04 0.255D-03 0.999D-02-0.323D-01-0.965D-02 0.103D+01
|
|
Gap= 0.588 Goal= None Shift= 0.000
|
|
RMSDP=1.68D-07 MaxDP=1.40D-05 DE=-1.02D-07 OVMax= 1.56D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -291.267988279696 Delta-E= -0.000000001526 Rises=F Damp=F
|
|
DIIS: error= 1.17D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -291.267988279696 IErMin= 7 ErrMin= 1.17D-06
|
|
ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-11 BMatP= 8.71D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.165D-04-0.235D-03-0.198D-02 0.135D-01-0.630D-01-0.789D-01
|
|
Coeff-Com: 0.113D+01
|
|
Coeff: 0.165D-04-0.235D-03-0.198D-02 0.135D-01-0.630D-01-0.789D-01
|
|
Coeff: 0.113D+01
|
|
Gap= 0.588 Goal= None Shift= 0.000
|
|
RMSDP=5.35D-08 MaxDP=5.02D-06 DE=-1.53D-09 OVMax= 4.82D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -291.267988279780 Delta-E= -0.000000000083 Rises=F Damp=F
|
|
DIIS: error= 3.07D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -291.267988279780 IErMin= 8 ErrMin= 3.07D-08
|
|
ErrMax= 3.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.97D-14 BMatP= 3.78D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.194D-05 0.307D-04 0.209D-03-0.164D-02 0.885D-02 0.436D-02
|
|
Coeff-Com: -0.159D+00 0.115D+01
|
|
Coeff: -0.194D-05 0.307D-04 0.209D-03-0.164D-02 0.885D-02 0.436D-02
|
|
Coeff: -0.159D+00 0.115D+01
|
|
Gap= 0.588 Goal= None Shift= 0.000
|
|
RMSDP=5.75D-09 MaxDP=3.78D-07 DE=-8.33D-11 OVMax= 1.93D-07
|
|
|
|
SCF Done: E(ROHF) = -291.267988280 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.57D-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= 2.912434569388D+02 PE=-7.368488728691D+02 EE= 1.330356050361D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 10:40:10 2019, MaxMem= 13421772800 cpu: 569.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 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= 5.34D-02 ExpMax= 3.95D+06 ExpMxC= 1.76D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
DSYEVD-2 returned Info= 4703 IAlg= 4 N= 95 NDim= 95 NE2= 141277980 trying DSYEV.
|
|
Largest valence mixing into a core orbital is 3.11D-04
|
|
Largest core mixing into a valence orbital is 7.58D-05
|
|
Largest valence mixing into a core orbital is 3.11D-04
|
|
Largest core mixing into a valence orbital is 7.58D-05
|
|
Range of M.O.s used for correlation: 6 315
|
|
NBasis= 315 NAE= 9 NBE= 9 NFC= 5 NFV= 0
|
|
NROrb= 310 NOA= 4 NOB= 4 NVA= 306 NVB= 306
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.75729618D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.75729618D+02
|
|
|
|
Singles contribution to E2= -0.2066471206D-14
|
|
Leave Link 801 at Fri Apr 5 10:40:18 2019, MaxMem= 13421772800 cpu: 189.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 13418799648
|
|
LASXX= 14726103 LTotXX= 14726103 LenRXX= 29597581
|
|
LTotAB= 14871478 MaxLAS= 36154680 LenRXY= 0
|
|
NonZer= 44323684 LenScr= 67043328 LnRSAI= 36154680
|
|
LnScr1= 54788096 LExtra= 0 Total= 187583685
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 4 LenV= 13418799648
|
|
LASXX= 14726103 LTotXX= 14726103 LenRXX= 29216889
|
|
LTotAB= 14490786 MaxLAS= 36154680 LenRXY= 0
|
|
NonZer= 43942992 LenScr= 66322432 LnRSAI= 36154680
|
|
LnScr1= 54788096 LExtra= 0 Total= 186482097
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.3606664852D-02 E2= -0.7551295897D-02
|
|
alpha-beta T2 = 0.5233909253D-01 E2= -0.1413469222D+00
|
|
beta-beta T2 = 0.3606664852D-02 E2= -0.7551295897D-02
|
|
ANorm= 0.1029345628D+01
|
|
E2 = -0.1564495139D+00 EUMP2 = -0.29142443779373D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.29126798828D+03 E(PMP2)= -0.29142443779D+03
|
|
Leave Link 804 at Fri Apr 5 10:40:48 2019, MaxMem= 13421772800 cpu: 692.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 5 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1548327074.
|
|
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= 49770 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= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.24252079D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.4731650D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1532888955
|
|
E3= -0.21026293D-01 EROMP3= -0.29144546409D+03
|
|
E4(SDQ)= -0.40773174D-02 ROMP4(SDQ)= -0.29144954140D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.15322373 E(Corr)= -291.42121201
|
|
NORM(A)= 0.10278978D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.4415061D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1558827710
|
|
DE(Corr)= -0.17379891 E(CORR)= -291.44178719 Delta=-2.06D-02
|
|
NORM(A)= 0.10291732D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.2257602D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1729646717
|
|
DE(Corr)= -0.17457355 E(CORR)= -291.44256183 Delta=-7.75D-04
|
|
NORM(A)= 0.10389465D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 8.2437702D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1803713907
|
|
DE(Corr)= -0.17953026 E(CORR)= -291.44751854 Delta=-4.96D-03
|
|
NORM(A)= 0.10443195D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.8515545D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1799511800
|
|
DE(Corr)= -0.18185250 E(CORR)= -291.44984078 Delta=-2.32D-03
|
|
NORM(A)= 0.10441207D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.1466568D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1825036774
|
|
DE(Corr)= -0.18173814 E(CORR)= -291.44972642 Delta= 1.14D-04
|
|
NORM(A)= 0.10460353D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.3572025D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1824771165
|
|
DE(Corr)= -0.18248609 E(CORR)= -291.45047437 Delta=-7.48D-04
|
|
NORM(A)= 0.10460167D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 8.8660985D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1824798100
|
|
DE(Corr)= -0.18247909 E(CORR)= -291.45046737 Delta= 7.01D-06
|
|
NORM(A)= 0.10460186D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.3061210D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1824796454
|
|
DE(Corr)= -0.18247963 E(CORR)= -291.45046791 Delta=-5.40D-07
|
|
NORM(A)= 0.10460188D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 8.4449161D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1824796571
|
|
DE(Corr)= -0.18247965 E(CORR)= -291.45046793 Delta=-1.99D-08
|
|
NORM(A)= 0.10460189D+01
|
|
CI/CC converged in 10 iterations to DelEn=-1.99D-08 Conv= 1.00D-07 ErrA1= 8.44D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.26D-02
|
|
Time for triples= 182494.98 seconds.
|
|
T4(CCSD)= -0.45208893D-02
|
|
T5(CCSD)= 0.11072706D-03
|
|
CCSD(T)= -0.29145487809D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 13:00:12 2019, MaxMem= 13421772800 cpu: 192838.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
|
|
Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1)
|
|
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
|
|
(A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (T1)
|
|
(T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2)
|
|
(T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1)
|
|
(T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2)
|
|
(T1) (T1) (T1) (A1) (T1) (T1) (T1) (E) (E) (T2)
|
|
(T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2)
|
|
(A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E)
|
|
(E) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1)
|
|
(T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2)
|
|
(T2) (T2) (T1) (T1) (T1) (A2) (E) (E) (A1) (T2)
|
|
(T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T1)
|
|
(T1) (T1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2)
|
|
(T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1)
|
|
(T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2)
|
|
(T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2) (T2)
|
|
(T1) (T1) (T1) (T2) (T2) (T2) (T1) (T1) (T1) (E)
|
|
(E) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2)
|
|
(E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (T2)
|
|
(T2) (T2) (A2) (T1) (T1) (T1) (T2) (T2) (T2) (A1)
|
|
(T1) (T1) (T1) (T2) (T2) (T2) (A2) (E) (E) (T1)
|
|
(T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1)
|
|
(T1) (E) (E) (E) (E) (T2) (T2) (T2) (A1) (T2)
|
|
(T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (A1)
|
|
(E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E)
|
|
(T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1)
|
|
(T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1)
|
|
(T1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
|
|
(T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1)
|
|
(T1) (A1) (T2) (T2) (T2) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -68.77343 -6.12169 -4.22797 -4.22797 -4.22797
|
|
Alpha occ. eigenvalues -- -0.72925 -0.48627 -0.48627 -0.48627
|
|
Alpha virt. eigenvalues -- 0.10136 0.11534 0.11534 0.11534 0.17662
|
|
Alpha virt. eigenvalues -- 0.17662 0.17662 0.26870 0.26870 0.28119
|
|
Alpha virt. eigenvalues -- 0.30498 0.30498 0.30498 0.37177 0.45222
|
|
Alpha virt. eigenvalues -- 0.45222 0.45222 0.55713 0.55713 0.55713
|
|
Alpha virt. eigenvalues -- 0.63827 0.64990 0.64990 0.64990 0.74465
|
|
Alpha virt. eigenvalues -- 0.74465 0.74465 0.76809 0.76809 0.81782
|
|
Alpha virt. eigenvalues -- 0.81782 0.81782 0.84734 0.84734 0.84734
|
|
Alpha virt. eigenvalues -- 0.92195 0.96028 0.96028 0.99824 0.99824
|
|
Alpha virt. eigenvalues -- 0.99824 1.01703 1.15446 1.15446 1.15446
|
|
Alpha virt. eigenvalues -- 1.31391 1.40501 1.40501 1.40501 1.41809
|
|
Alpha virt. eigenvalues -- 1.41809 1.41809 1.52459 1.52459 1.57465
|
|
Alpha virt. eigenvalues -- 1.57465 1.57465 1.72994 1.72994 1.72994
|
|
Alpha virt. eigenvalues -- 1.75537 1.75537 1.75537 1.77749 1.84539
|
|
Alpha virt. eigenvalues -- 1.84539 1.84539 2.01199 2.01199 2.06910
|
|
Alpha virt. eigenvalues -- 2.06910 2.06910 2.17664 2.17664 2.17664
|
|
Alpha virt. eigenvalues -- 2.19712 2.19712 2.25713 2.25713 2.25713
|
|
Alpha virt. eigenvalues -- 2.27229 2.29602 2.29602 2.29602 2.46232
|
|
Alpha virt. eigenvalues -- 2.46232 2.46232 2.47401 2.49835 2.52294
|
|
Alpha virt. eigenvalues -- 2.52294 2.76423 2.76423 2.76423 2.95004
|
|
Alpha virt. eigenvalues -- 2.95004 2.95292 2.95292 2.95292 3.18727
|
|
Alpha virt. eigenvalues -- 3.18727 3.18727 3.19827 3.19827 3.19827
|
|
Alpha virt. eigenvalues -- 3.32810 3.32810 3.32810 3.51783 3.55184
|
|
Alpha virt. eigenvalues -- 3.55184 3.55184 3.67723 3.67723 3.67723
|
|
Alpha virt. eigenvalues -- 3.68992 3.82252 3.82252 3.87127 3.91178
|
|
Alpha virt. eigenvalues -- 3.91178 3.91178 3.98827 3.98827 3.98827
|
|
Alpha virt. eigenvalues -- 4.09555 4.09555 4.09555 4.25403 4.29788
|
|
Alpha virt. eigenvalues -- 4.29788 4.29788 4.31143 4.31143 4.31143
|
|
Alpha virt. eigenvalues -- 4.41284 4.42612 4.42612 4.48348 4.48348
|
|
Alpha virt. eigenvalues -- 4.48348 4.77356 4.77356 4.77464 4.77464
|
|
Alpha virt. eigenvalues -- 4.77464 5.02744 5.02744 5.02744 5.03992
|
|
Alpha virt. eigenvalues -- 5.03992 5.03992 5.09858 5.11183 5.11183
|
|
Alpha virt. eigenvalues -- 5.11183 5.18924 5.18924 5.31547 5.31547
|
|
Alpha virt. eigenvalues -- 5.31547 5.32816 5.32816 5.32816 5.42265
|
|
Alpha virt. eigenvalues -- 5.42265 5.43449 5.49617 5.49617 5.49617
|
|
Alpha virt. eigenvalues -- 5.58965 5.58965 5.58965 5.99961 5.99961
|
|
Alpha virt. eigenvalues -- 5.99961 6.00217 6.00217 6.00217 6.24065
|
|
Alpha virt. eigenvalues -- 6.24065 6.42458 6.42458 6.42458 6.47268
|
|
Alpha virt. eigenvalues -- 6.47268 6.57730 6.81307 6.81307 6.81307
|
|
Alpha virt. eigenvalues -- 7.16059 7.16059 7.31800 7.31800 7.31800
|
|
Alpha virt. eigenvalues -- 7.33368 7.33368 7.33368 8.39306 8.74262
|
|
Alpha virt. eigenvalues -- 8.74262 8.74262 12.61507 12.63733 12.63733
|
|
Alpha virt. eigenvalues -- 12.63733 12.65424 12.65424 12.65424 12.65764
|
|
Alpha virt. eigenvalues -- 12.67061 12.67061 12.67061 12.68295 12.68295
|
|
Alpha virt. eigenvalues -- 12.68295 12.68462 12.68846 12.68846 12.70537
|
|
Alpha virt. eigenvalues -- 12.70537 12.70537 12.72197 12.72197 12.72197
|
|
Alpha virt. eigenvalues -- 12.73790 12.73790 12.73790 12.73955 12.73955
|
|
Alpha virt. eigenvalues -- 12.73955 12.77281 12.77281 12.81843 12.81843
|
|
Alpha virt. eigenvalues -- 12.86576 12.86576 12.86576 12.90738 12.98375
|
|
Alpha virt. eigenvalues -- 12.98375 12.98375 12.99546 13.01513 13.01513
|
|
Alpha virt. eigenvalues -- 13.01513 13.35422 13.35422 13.35422 13.44431
|
|
Alpha virt. eigenvalues -- 13.50021 13.50021 13.55108 13.55108 13.55108
|
|
Alpha virt. eigenvalues -- 13.71887 13.71887 13.71887 13.89731 13.89731
|
|
Alpha virt. eigenvalues -- 13.90500 13.90500 13.90500 13.97027 13.97027
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|
Alpha virt. eigenvalues -- 13.97027 14.04312 14.04312 14.04312 14.08452
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|
Alpha virt. eigenvalues -- 14.08452 14.08452 14.09182 14.09182 14.11548
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|
Alpha virt. eigenvalues -- 14.11548 14.11548 14.30990 14.54176 14.54176
|
|
Alpha virt. eigenvalues -- 14.54176 14.57000 14.57000 14.62863 14.62863
|
|
Alpha virt. eigenvalues -- 14.62863 15.51651 15.51979 15.51979 15.51979
|
|
Alpha virt. eigenvalues -- 16.13073 16.13073 16.13073 17.47926 17.47926
|
|
Alpha virt. eigenvalues -- 17.55149 17.55149 17.55149 17.86662 17.86662
|
|
Alpha virt. eigenvalues -- 17.86662 18.38926 18.53077 18.53077 18.53077
|
|
Alpha virt. eigenvalues -- 48.88231
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
|
|
Eigenvalues -- -68.77343 -6.12169 -4.22797 -4.22797 -4.22797
|
|
1 1 Si 1S 0.99959 0.26609 0.00000 0.00000 0.00000
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2 2S -0.00074 -0.35323 0.00000 0.00000 0.00000
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3 3S -0.00189 0.53972 0.00000 0.00000 0.00000
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4 4S -0.00046 -0.18063 0.00000 0.00000 0.00000
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|
5 5S 0.00002 -0.00194 0.00000 0.00000 0.00000
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6 6S 0.00046 0.00473 0.00000 0.00000 0.00000
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|
7 7S -0.00003 0.00037 0.00000 0.00000 0.00000
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|
8 8PX 0.00000 0.00000 0.53967 0.00000 0.00000
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|
9 8PY 0.00000 0.00000 0.00000 0.53967 0.00000
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10 8PZ 0.00000 0.00000 0.00000 0.00000 0.53967
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11 9PX 0.00000 0.00000 -0.42402 0.00000 0.00000
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12 9PY 0.00000 0.00000 0.00000 -0.42402 0.00000
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13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.42402
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14 10PX 0.00000 0.00000 0.13297 0.00000 0.00000
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15 10PY 0.00000 0.00000 0.00000 0.13297 0.00000
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16 10PZ 0.00000 0.00000 0.00000 0.00000 0.13297
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17 11PX 0.00000 0.00000 0.00803 0.00000 0.00000
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18 11PY 0.00000 0.00000 0.00000 0.00803 0.00000
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19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00803
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20 12PX 0.00000 0.00000 -0.00168 0.00000 0.00000
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21 12PY 0.00000 0.00000 0.00000 -0.00168 0.00000
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22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.00168
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23 13PX 0.00000 0.00000 0.00016 0.00000 0.00000
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24 13PY 0.00000 0.00000 0.00000 0.00016 0.00000
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25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00016
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26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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27 14D+1 0.00000 0.00000 0.00000 -0.00037 0.00000
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28 14D-1 0.00000 0.00000 -0.00037 0.00000 0.00000
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29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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30 14D-2 0.00000 0.00000 0.00000 0.00000 -0.00037
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31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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32 15D+1 0.00000 0.00000 0.00000 -0.00054 0.00000
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33 15D-1 0.00000 0.00000 -0.00054 0.00000 0.00000
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34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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35 15D-2 0.00000 0.00000 0.00000 0.00000 -0.00054
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36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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37 16D+1 0.00000 0.00000 0.00000 -0.00007 0.00000
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38 16D-1 0.00000 0.00000 -0.00007 0.00000 0.00000
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39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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40 16D-2 0.00000 0.00000 0.00000 0.00000 -0.00007
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41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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42 17D+1 0.00000 0.00000 0.00000 -0.00055 0.00000
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43 17D-1 0.00000 0.00000 -0.00055 0.00000 0.00000
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44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 17D-2 0.00000 0.00000 0.00000 0.00000 -0.00055
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46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00010
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47 18F+1 0.00000 0.00000 -0.00006 0.00000 0.00000
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48 18F-1 0.00000 0.00000 0.00000 -0.00006 0.00000
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49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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50 18F-2 0.00002 0.00005 0.00000 0.00000 0.00000
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51 18F+3 0.00000 0.00000 0.00008 0.00000 0.00000
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52 18F-3 0.00000 0.00000 0.00000 -0.00008 0.00000
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53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00012
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54 19F+1 0.00000 0.00000 -0.00008 0.00000 0.00000
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55 19F-1 0.00000 0.00000 0.00000 -0.00008 0.00000
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56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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57 19F-2 0.00012 0.00007 0.00000 0.00000 0.00000
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58 19F+3 0.00000 0.00000 0.00010 0.00000 0.00000
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59 19F-3 0.00000 0.00000 0.00000 -0.00010 0.00000
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60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.00001
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61 20F+1 0.00000 0.00000 0.00001 0.00000 0.00000
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62 20F-1 0.00000 0.00000 0.00000 0.00001 0.00000
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63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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64 20F-2 -0.00002 0.00134 0.00000 0.00000 0.00000
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65 20F+3 0.00000 0.00000 -0.00001 0.00000 0.00000
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66 20F-3 0.00000 0.00000 0.00000 0.00001 0.00000
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67 21G 0 -0.00003 0.00010 0.00000 0.00000 0.00000
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68 21G+1 0.00000 0.00000 0.00000 -0.00002 0.00000
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69 21G-1 0.00000 0.00000 -0.00002 0.00000 0.00000
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70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00005
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72 21G+3 0.00000 0.00000 0.00000 -0.00005 0.00000
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73 21G-3 0.00000 0.00000 0.00005 0.00000 0.00000
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74 21G+4 -0.00002 0.00009 0.00000 0.00000 0.00000
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75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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76 22G 0 0.00000 -0.00031 0.00000 0.00000 0.00000
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78 22G-1 0.00000 0.00000 0.00011 0.00000 0.00000
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82 22G-3 0.00000 0.00000 -0.00030 0.00000 0.00000
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83 22G+4 0.00000 -0.00026 0.00000 0.00000 0.00000
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84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00006
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86 23H+1 0.00000 0.00000 0.00003 0.00000 0.00000
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87 23H-1 0.00000 0.00000 0.00000 0.00003 0.00000
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88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
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89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
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90 23H+3 0.00000 0.00000 -0.00003 0.00000 0.00000
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91 23H-3 0.00000 0.00000 0.00000 0.00003 0.00000
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92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
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93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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94 23H+5 0.00000 0.00000 0.00004 0.00000 0.00000
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95 23H-5 0.00000 0.00000 0.00000 0.00004 0.00000
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96 2 H 1S 0.00000 -0.00010 0.00014 0.00014 0.00014
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97 2S 0.00001 0.00034 0.00022 0.00022 0.00022
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|
98 3S -0.00010 -0.00153 0.00108 0.00108 0.00108
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99 4S -0.00008 -0.00174 0.00105 0.00105 0.00105
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100 5S 0.00001 -0.00003 -0.00004 -0.00004 -0.00004
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101 6PX 0.00000 0.00003 -0.00001 -0.00002 -0.00002
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102 6PY 0.00000 0.00003 -0.00002 -0.00001 -0.00002
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103 6PZ 0.00000 0.00003 -0.00002 -0.00002 -0.00001
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104 7PX 0.00000 -0.00013 -0.00004 -0.00004 -0.00004
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105 7PY 0.00000 -0.00013 -0.00004 -0.00004 -0.00004
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106 7PZ 0.00000 -0.00013 -0.00004 -0.00004 -0.00004
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107 8PX 0.00002 0.00072 -0.00023 -0.00044 -0.00044
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108 8PY 0.00002 0.00072 -0.00044 -0.00023 -0.00044
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109 8PZ 0.00002 0.00072 -0.00044 -0.00044 -0.00023
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110 9PX 0.00002 0.00062 -0.00020 -0.00026 -0.00026
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111 9PY 0.00002 0.00062 -0.00026 -0.00020 -0.00026
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112 9PZ 0.00002 0.00062 -0.00026 -0.00026 -0.00020
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113 10D 0 0.00000 0.00000 -0.00001 -0.00001 0.00001
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114 10D+1 0.00000 0.00004 0.00000 -0.00001 0.00000
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115 10D-1 0.00000 0.00004 -0.00001 0.00000 0.00000
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116 10D+2 0.00000 0.00000 0.00001 -0.00001 0.00000
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117 10D-2 0.00000 0.00004 0.00000 0.00000 -0.00001
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118 11D 0 0.00000 0.00000 0.00004 0.00004 -0.00007
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119 11D+1 0.00000 -0.00016 0.00006 0.00012 0.00006
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120 11D-1 0.00000 -0.00016 0.00012 0.00006 0.00006
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121 11D+2 0.00000 0.00000 -0.00006 0.00006 0.00000
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122 11D-2 0.00000 -0.00016 0.00006 0.00006 0.00012
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123 12D 0 0.00000 0.00000 0.00004 0.00004 -0.00009
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124 12D+1 0.00000 -0.00039 0.00011 0.00018 0.00011
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125 12D-1 0.00000 -0.00039 0.00018 0.00011 0.00011
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126 12D+2 0.00000 0.00000 -0.00008 0.00008 0.00000
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127 12D-2 0.00000 -0.00039 0.00011 0.00011 0.00018
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128 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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129 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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130 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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132 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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133 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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134 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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135 14F 0 0.00000 -0.00010 0.00000 0.00000 0.00006
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136 14F+1 0.00000 0.00006 -0.00003 -0.00005 0.00005
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137 14F-1 0.00000 0.00006 -0.00005 -0.00003 0.00005
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138 14F+2 0.00000 0.00000 0.00006 -0.00006 0.00000
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139 14F-2 0.00000 0.00020 -0.00005 -0.00005 -0.00005
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140 14F+3 0.00000 -0.00008 0.00004 -0.00003 0.00004
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141 14F-3 0.00000 0.00008 0.00003 -0.00004 -0.00004
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142 15G 0 0.00000 0.00001 -0.00001 -0.00001 0.00000
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143 15G+1 0.00000 0.00001 0.00000 0.00000 -0.00001
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144 15G-1 0.00000 0.00001 0.00000 0.00000 -0.00001
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145 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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146 15G-2 0.00000 -0.00002 0.00001 0.00001 0.00000
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147 15G+3 0.00000 0.00002 -0.00001 0.00000 -0.00001
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148 15G-3 0.00000 -0.00002 0.00000 0.00001 0.00001
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149 15G+4 0.00000 0.00001 0.00000 0.00000 -0.00001
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150 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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151 3 H 1S 0.00000 -0.00010 -0.00014 -0.00014 0.00014
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|
152 2S 0.00001 0.00034 -0.00022 -0.00022 0.00022
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|
153 3S -0.00010 -0.00153 -0.00108 -0.00108 0.00108
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154 4S -0.00008 -0.00174 -0.00105 -0.00105 0.00105
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155 5S 0.00001 -0.00003 0.00004 0.00004 -0.00004
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156 6PX 0.00000 -0.00003 -0.00001 -0.00002 0.00002
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157 6PY 0.00000 -0.00003 -0.00002 -0.00001 0.00002
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158 6PZ 0.00000 0.00003 0.00002 0.00002 -0.00001
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159 7PX 0.00000 0.00013 -0.00004 -0.00004 0.00004
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160 7PY 0.00000 0.00013 -0.00004 -0.00004 0.00004
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161 7PZ 0.00000 -0.00013 0.00004 0.00004 -0.00004
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162 8PX -0.00002 -0.00072 -0.00023 -0.00044 0.00044
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163 8PY -0.00002 -0.00072 -0.00044 -0.00023 0.00044
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164 8PZ 0.00002 0.00072 0.00044 0.00044 -0.00023
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165 9PX -0.00002 -0.00062 -0.00020 -0.00026 0.00026
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166 9PY -0.00002 -0.00062 -0.00026 -0.00020 0.00026
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167 9PZ 0.00002 0.00062 0.00026 0.00026 -0.00020
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168 10D 0 0.00000 0.00000 0.00001 0.00001 0.00001
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169 10D+1 0.00000 -0.00004 0.00000 -0.00001 0.00000
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170 10D-1 0.00000 -0.00004 -0.00001 0.00000 0.00000
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171 10D+2 0.00000 0.00000 -0.00001 0.00001 0.00000
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172 10D-2 0.00000 0.00004 0.00000 0.00000 -0.00001
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174 11D+1 0.00000 0.00016 0.00006 0.00012 -0.00006
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175 11D-1 0.00000 0.00016 0.00012 0.00006 -0.00006
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176 11D+2 0.00000 0.00000 0.00006 -0.00006 0.00000
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177 11D-2 0.00000 -0.00016 -0.00006 -0.00006 0.00012
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196 14F-3 0.00000 -0.00008 0.00003 -0.00004 0.00004
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197 15G 0 0.00000 0.00001 0.00001 0.00001 0.00000
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199 15G-1 0.00000 -0.00001 0.00000 0.00000 0.00001
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203 15G-3 0.00000 0.00002 0.00000 0.00001 -0.00001
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204 15G+4 0.00000 0.00001 0.00000 0.00000 -0.00001
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205 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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206 4 H 1S 0.00000 -0.00010 -0.00014 0.00014 -0.00014
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207 2S 0.00001 0.00034 -0.00022 0.00022 -0.00022
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208 3S -0.00010 -0.00153 -0.00108 0.00108 -0.00108
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209 4S -0.00008 -0.00174 -0.00105 0.00105 -0.00105
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210 5S 0.00001 -0.00003 0.00004 -0.00004 0.00004
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211 6PX 0.00000 -0.00003 -0.00001 0.00002 -0.00002
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212 6PY 0.00000 0.00003 0.00002 -0.00001 0.00002
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213 6PZ 0.00000 -0.00003 -0.00002 0.00002 -0.00001
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214 7PX 0.00000 0.00013 -0.00004 0.00004 -0.00004
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215 7PY 0.00000 -0.00013 0.00004 -0.00004 0.00004
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216 7PZ 0.00000 0.00013 -0.00004 0.00004 -0.00004
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217 8PX -0.00002 -0.00072 -0.00023 0.00044 -0.00044
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218 8PY 0.00002 0.00072 0.00044 -0.00023 0.00044
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219 8PZ -0.00002 -0.00072 -0.00044 0.00044 -0.00023
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220 9PX -0.00002 -0.00062 -0.00020 0.00026 -0.00026
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221 9PY 0.00002 0.00062 0.00026 -0.00020 0.00026
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222 9PZ -0.00002 -0.00062 -0.00026 0.00026 -0.00020
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223 10D 0 0.00000 0.00000 0.00001 -0.00001 -0.00001
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229 11D+1 0.00000 -0.00016 -0.00006 0.00012 -0.00006
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230 11D-1 0.00000 0.00016 0.00012 -0.00006 0.00006
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232 11D-2 0.00000 0.00016 0.00006 -0.00006 0.00012
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234 12D+1 0.00000 -0.00039 -0.00011 0.00018 -0.00011
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235 12D-1 0.00000 0.00039 0.00018 -0.00011 0.00011
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245 14F 0 0.00000 0.00010 0.00000 0.00000 0.00006
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246 14F+1 0.00000 -0.00006 -0.00003 0.00005 0.00005
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247 14F-1 0.00000 0.00006 0.00005 -0.00003 -0.00005
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248 14F+2 0.00000 0.00000 0.00006 0.00006 0.00000
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249 14F-2 0.00000 0.00020 0.00005 -0.00005 0.00005
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250 14F+3 0.00000 0.00008 0.00004 0.00003 0.00004
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251 14F-3 0.00000 0.00008 -0.00003 -0.00004 0.00004
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252 15G 0 0.00000 0.00001 0.00001 -0.00001 0.00000
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253 15G+1 0.00000 0.00001 0.00000 0.00000 0.00001
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254 15G-1 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00002 0.00001 -0.00001 0.00000
|
|
257 15G+3 0.00000 0.00002 0.00001 0.00000 0.00001
|
|
258 15G-3 0.00000 0.00002 0.00000 -0.00001 0.00001
|
|
259 15G+4 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 5 H 1S 0.00000 -0.00010 0.00014 -0.00014 -0.00014
|
|
262 2S 0.00001 0.00034 0.00022 -0.00022 -0.00022
|
|
263 3S -0.00010 -0.00153 0.00108 -0.00108 -0.00108
|
|
264 4S -0.00008 -0.00174 0.00105 -0.00105 -0.00105
|
|
265 5S 0.00001 -0.00003 -0.00004 0.00004 0.00004
|
|
266 6PX 0.00000 0.00003 -0.00001 0.00002 0.00002
|
|
267 6PY 0.00000 -0.00003 0.00002 -0.00001 -0.00002
|
|
268 6PZ 0.00000 -0.00003 0.00002 -0.00002 -0.00001
|
|
269 7PX 0.00000 -0.00013 -0.00004 0.00004 0.00004
|
|
270 7PY 0.00000 0.00013 0.00004 -0.00004 -0.00004
|
|
271 7PZ 0.00000 0.00013 0.00004 -0.00004 -0.00004
|
|
272 8PX 0.00002 0.00072 -0.00023 0.00044 0.00044
|
|
273 8PY -0.00002 -0.00072 0.00044 -0.00023 -0.00044
|
|
274 8PZ -0.00002 -0.00072 0.00044 -0.00044 -0.00023
|
|
275 9PX 0.00002 0.00062 -0.00020 0.00026 0.00026
|
|
276 9PY -0.00002 -0.00062 0.00026 -0.00020 -0.00026
|
|
277 9PZ -0.00002 -0.00062 0.00026 -0.00026 -0.00020
|
|
278 10D 0 0.00000 0.00000 -0.00001 0.00001 -0.00001
|
|
279 10D+1 0.00000 -0.00004 0.00000 -0.00001 0.00000
|
|
280 10D-1 0.00000 0.00004 -0.00001 0.00000 0.00000
|
|
281 10D+2 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
282 10D-2 0.00000 -0.00004 0.00000 0.00000 -0.00001
|
|
283 11D 0 0.00000 0.00000 0.00004 -0.00004 0.00007
|
|
284 11D+1 0.00000 0.00016 -0.00006 0.00012 0.00006
|
|
285 11D-1 0.00000 -0.00016 0.00012 -0.00006 -0.00006
|
|
286 11D+2 0.00000 0.00000 -0.00006 -0.00006 0.00000
|
|
287 11D-2 0.00000 0.00016 -0.00006 0.00006 0.00012
|
|
288 12D 0 0.00000 0.00000 0.00004 -0.00004 0.00009
|
|
289 12D+1 0.00000 0.00039 -0.00011 0.00018 0.00011
|
|
290 12D-1 0.00000 -0.00039 0.00018 -0.00011 -0.00011
|
|
291 12D+2 0.00000 0.00000 -0.00008 -0.00008 0.00000
|
|
292 12D-2 0.00000 0.00039 -0.00011 0.00011 0.00018
|
|
293 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F 0 0.00000 0.00010 0.00000 0.00000 0.00006
|
|
301 14F+1 0.00000 0.00006 -0.00003 0.00005 -0.00005
|
|
302 14F-1 0.00000 -0.00006 0.00005 -0.00003 0.00005
|
|
303 14F+2 0.00000 0.00000 -0.00006 -0.00006 0.00000
|
|
304 14F-2 0.00000 0.00020 -0.00005 0.00005 0.00005
|
|
305 14F+3 0.00000 -0.00008 0.00004 0.00003 -0.00004
|
|
306 14F-3 0.00000 -0.00008 -0.00003 -0.00004 -0.00004
|
|
307 15G 0 0.00000 0.00001 -0.00001 0.00001 0.00000
|
|
308 15G+1 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
|
309 15G-1 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00002 -0.00001 0.00001 0.00000
|
|
312 15G+3 0.00000 -0.00002 0.00001 0.00000 -0.00001
|
|
313 15G-3 0.00000 -0.00002 0.00000 -0.00001 -0.00001
|
|
314 15G+4 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1)--O (T2)--O (T2)--O (T2)--O (A1)--V
|
|
Eigenvalues -- -0.72925 -0.48627 -0.48627 -0.48627 0.10136
|
|
1 1 Si 1S 0.05564 0.00000 0.00000 0.00000 -0.02760
|
|
2 2S -0.08208 0.00000 0.00000 0.00000 0.04006
|
|
3 3S 0.22444 0.00000 0.00000 0.00000 -0.12301
|
|
4 4S -0.13672 0.00000 0.00000 0.00000 0.10490
|
|
5 5S 0.31923 0.00000 0.00000 0.00000 -2.08916
|
|
6 6S 0.30760 0.00000 0.00000 0.00000 7.31702
|
|
7 7S 0.06289 0.00000 0.00000 0.00000 -3.15582
|
|
8 8PX 0.00000 0.00000 0.00000 -0.08540 0.00000
|
|
9 8PY 0.00000 -0.08540 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.08540 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.08308 0.00000
|
|
12 9PY 0.00000 0.08308 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.08308 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.01154 0.00000
|
|
15 10PY 0.00000 0.01154 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.01154 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.20511 0.00000
|
|
18 11PY 0.00000 0.20511 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.20511 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.20957 0.00000
|
|
21 12PY 0.00000 0.20957 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.20957 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.02664 0.00000
|
|
24 13PY 0.00000 0.02664 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.02664 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.03922 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.03922 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.03922 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.06504 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.06504 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.06504 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.02077 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.02077 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.02077 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00991 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00991 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00991 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.00677 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00415 0.00000
|
|
48 18F-1 0.00000 0.00415 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00038 0.00000 0.00000 0.00000 0.63533
|
|
51 18F+3 0.00000 0.00000 0.00000 -0.00535 0.00000
|
|
52 18F-3 0.00000 0.00535 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 -0.00750 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00459 0.00000
|
|
55 19F-1 0.00000 0.00459 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00015 0.00000 0.00000 0.00000 0.45158
|
|
58 19F+3 0.00000 0.00000 0.00000 -0.00593 0.00000
|
|
59 19F-3 0.00000 0.00593 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.00375 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00230 0.00000
|
|
62 20F-1 0.00000 0.00230 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.01083 0.00000 0.00000 0.00000 -0.02176
|
|
65 20F+3 0.00000 0.00000 0.00000 -0.00297 0.00000
|
|
66 20F-3 0.00000 0.00297 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00150 0.00000 0.00000 0.00000 -0.12255
|
|
68 21G+1 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 -0.00022 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00062 0.00000 0.00000
|
|
72 21G+3 0.00000 -0.00058 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00058 0.00000
|
|
74 21G+4 0.00127 0.00000 0.00000 0.00000 -0.10358
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.00183 0.00000 0.00000 0.00000 -0.00617
|
|
77 22G+1 0.00000 -0.00035 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 -0.00035 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00100 0.00000 0.00000
|
|
81 22G+3 0.00000 -0.00093 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00093 0.00000
|
|
83 22G+4 -0.00155 0.00000 0.00000 0.00000 -0.00521
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.00042 0.00000
|
|
87 23H-1 0.00000 -0.00042 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.00053 0.00000
|
|
91 23H-3 0.00000 0.00053 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.00069 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
95 23H-5 0.00000 -0.00017 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.01821 0.02354 0.02354 0.02354 0.00020
|
|
97 2S 0.04195 0.05400 0.05400 0.05400 0.02070
|
|
98 3S 0.09608 0.12026 0.12026 0.12026 -0.19679
|
|
99 4S 0.09490 0.13674 0.13674 0.13674 -2.47994
|
|
100 5S 0.01130 0.05097 0.05097 0.05097 1.67024
|
|
101 6PX -0.00031 -0.00038 -0.00038 -0.00016 0.00223
|
|
102 6PY -0.00031 -0.00016 -0.00038 -0.00038 0.00223
|
|
103 6PZ -0.00031 -0.00038 -0.00016 -0.00038 0.00223
|
|
104 7PX -0.00116 -0.00069 -0.00069 -0.00026 -0.01026
|
|
105 7PY -0.00116 -0.00026 -0.00069 -0.00069 -0.01026
|
|
106 7PZ -0.00116 -0.00069 -0.00026 -0.00069 -0.01026
|
|
107 8PX -0.00625 -0.00681 -0.00681 -0.00313 0.07531
|
|
108 8PY -0.00625 -0.00313 -0.00681 -0.00681 0.07531
|
|
109 8PZ -0.00625 -0.00681 -0.00313 -0.00681 0.07531
|
|
110 9PX -0.00709 -0.00967 -0.00967 -0.00341 0.42852
|
|
111 9PY -0.00709 -0.00341 -0.00967 -0.00967 0.42852
|
|
112 9PZ -0.00709 -0.00967 -0.00341 -0.00967 0.42852
|
|
113 10D 0 0.00000 0.00002 -0.00005 0.00002 0.00000
|
|
114 10D+1 0.00009 0.00002 -0.00005 -0.00005 -0.00100
|
|
115 10D-1 0.00009 -0.00005 -0.00005 0.00002 -0.00100
|
|
116 10D+2 0.00000 0.00004 0.00000 -0.00004 0.00000
|
|
117 10D-2 0.00009 -0.00005 0.00002 -0.00005 -0.00100
|
|
118 11D 0 0.00000 0.00005 -0.00009 0.00005 0.00000
|
|
119 11D+1 0.00037 0.00066 0.00059 0.00059 0.00418
|
|
120 11D-1 0.00037 0.00059 0.00059 0.00066 0.00418
|
|
121 11D+2 0.00000 0.00008 0.00000 -0.00008 0.00000
|
|
122 11D-2 0.00037 0.00059 0.00066 0.00059 0.00418
|
|
123 12D 0 0.00000 0.00067 -0.00135 0.00067 0.00000
|
|
124 12D+1 0.00042 0.00290 0.00136 0.00136 -0.05367
|
|
125 12D-1 0.00042 0.00136 0.00136 0.00290 -0.05367
|
|
126 12D+2 0.00000 0.00117 0.00000 -0.00117 0.00000
|
|
127 12D-2 0.00042 0.00136 0.00290 0.00136 -0.05367
|
|
128 13F 0 0.00004 0.00000 0.00000 0.00000 -0.00024
|
|
129 13F+1 -0.00003 -0.00001 0.00001 0.00000 0.00015
|
|
130 13F-1 -0.00003 0.00000 0.00001 -0.00001 0.00015
|
|
131 13F+2 0.00000 -0.00001 0.00000 0.00001 0.00000
|
|
132 13F-2 -0.00005 0.00001 0.00001 0.00001 0.00033
|
|
133 13F+3 0.00003 -0.00001 0.00000 0.00000 -0.00019
|
|
134 13F-3 -0.00003 0.00000 0.00000 0.00001 0.00019
|
|
135 14F 0 -0.00017 0.00039 0.00048 0.00039 0.00022
|
|
136 14F+1 0.00010 -0.00033 -0.00015 -0.00030 -0.00014
|
|
137 14F-1 0.00010 -0.00030 -0.00015 -0.00033 -0.00014
|
|
138 14F+2 0.00000 -0.00011 0.00000 0.00011 0.00000
|
|
139 14F-2 0.00017 -0.00088 -0.00088 -0.00088 0.00081
|
|
140 14F+3 -0.00014 0.00024 0.00038 0.00038 0.00018
|
|
141 14F-3 0.00014 -0.00038 -0.00038 -0.00024 -0.00018
|
|
142 15G 0 0.00001 -0.00005 -0.00004 -0.00005 -0.00014
|
|
143 15G+1 0.00000 -0.00002 -0.00003 -0.00002 0.00002
|
|
144 15G-1 0.00000 -0.00002 -0.00003 -0.00002 0.00002
|
|
145 15G+2 0.00000 0.00001 0.00000 -0.00001 0.00000
|
|
146 15G-2 -0.00001 0.00007 0.00006 0.00007 -0.00006
|
|
147 15G+3 0.00001 -0.00006 -0.00007 -0.00007 0.00005
|
|
148 15G-3 -0.00001 0.00007 0.00007 0.00006 -0.00005
|
|
149 15G+4 0.00001 -0.00004 -0.00005 -0.00004 -0.00012
|
|
150 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 3 H 1S 0.01821 -0.02354 0.02354 -0.02354 0.00020
|
|
152 2S 0.04195 -0.05400 0.05400 -0.05400 0.02070
|
|
153 3S 0.09608 -0.12026 0.12026 -0.12026 -0.19679
|
|
154 4S 0.09490 -0.13674 0.13674 -0.13674 -2.47994
|
|
155 5S 0.01130 -0.05097 0.05097 -0.05097 1.67024
|
|
156 6PX 0.00031 -0.00038 0.00038 -0.00016 -0.00223
|
|
157 6PY 0.00031 -0.00016 0.00038 -0.00038 -0.00223
|
|
158 6PZ -0.00031 0.00038 -0.00016 0.00038 0.00223
|
|
159 7PX 0.00116 -0.00069 0.00069 -0.00026 0.01026
|
|
160 7PY 0.00116 -0.00026 0.00069 -0.00069 0.01026
|
|
161 7PZ -0.00116 0.00069 -0.00026 0.00069 -0.01026
|
|
162 8PX 0.00625 -0.00681 0.00681 -0.00313 -0.07531
|
|
163 8PY 0.00625 -0.00313 0.00681 -0.00681 -0.07531
|
|
164 8PZ -0.00625 0.00681 -0.00313 0.00681 0.07531
|
|
165 9PX 0.00709 -0.00967 0.00967 -0.00341 -0.42852
|
|
166 9PY 0.00709 -0.00341 0.00967 -0.00967 -0.42852
|
|
167 9PZ -0.00709 0.00967 -0.00341 0.00967 0.42852
|
|
168 10D 0 0.00000 -0.00002 -0.00005 -0.00002 0.00000
|
|
169 10D+1 -0.00009 0.00002 0.00005 -0.00005 0.00100
|
|
170 10D-1 -0.00009 -0.00005 0.00005 0.00002 0.00100
|
|
171 10D+2 0.00000 -0.00004 0.00000 0.00004 0.00000
|
|
172 10D-2 0.00009 0.00005 0.00002 0.00005 -0.00100
|
|
173 11D 0 0.00000 -0.00005 -0.00009 -0.00005 0.00000
|
|
174 11D+1 -0.00037 0.00066 -0.00059 0.00059 -0.00418
|
|
175 11D-1 -0.00037 0.00059 -0.00059 0.00066 -0.00418
|
|
176 11D+2 0.00000 -0.00008 0.00000 0.00008 0.00000
|
|
177 11D-2 0.00037 -0.00059 0.00066 -0.00059 0.00418
|
|
178 12D 0 0.00000 -0.00067 -0.00135 -0.00067 0.00000
|
|
179 12D+1 -0.00042 0.00290 -0.00136 0.00136 0.05367
|
|
180 12D-1 -0.00042 0.00136 -0.00136 0.00290 0.05367
|
|
181 12D+2 0.00000 -0.00117 0.00000 0.00117 0.00000
|
|
182 12D-2 0.00042 -0.00136 0.00290 -0.00136 -0.05367
|
|
183 13F 0 0.00004 0.00000 0.00000 0.00000 -0.00024
|
|
184 13F+1 0.00003 -0.00001 -0.00001 0.00000 -0.00015
|
|
185 13F-1 0.00003 0.00000 -0.00001 -0.00001 -0.00015
|
|
186 13F+2 0.00000 0.00001 0.00000 -0.00001 0.00000
|
|
187 13F-2 -0.00005 -0.00001 0.00001 -0.00001 0.00033
|
|
188 13F+3 -0.00003 -0.00001 0.00000 0.00000 0.00019
|
|
189 13F-3 0.00003 0.00000 0.00000 0.00001 -0.00019
|
|
190 14F 0 -0.00017 -0.00039 0.00048 -0.00039 0.00022
|
|
191 14F+1 -0.00010 -0.00033 0.00015 -0.00030 0.00014
|
|
192 14F-1 -0.00010 -0.00030 0.00015 -0.00033 0.00014
|
|
193 14F+2 0.00000 0.00011 0.00000 -0.00011 0.00000
|
|
194 14F-2 0.00017 0.00088 -0.00088 0.00088 0.00081
|
|
195 14F+3 0.00014 0.00024 -0.00038 0.00038 -0.00018
|
|
196 14F-3 -0.00014 -0.00038 0.00038 -0.00024 0.00018
|
|
197 15G 0 0.00001 0.00005 -0.00004 0.00005 -0.00014
|
|
198 15G+1 0.00000 -0.00002 0.00003 -0.00002 -0.00002
|
|
199 15G-1 0.00000 -0.00002 0.00003 -0.00002 -0.00002
|
|
200 15G+2 0.00000 -0.00001 0.00000 0.00001 0.00000
|
|
201 15G-2 -0.00001 -0.00007 0.00006 -0.00007 -0.00006
|
|
202 15G+3 -0.00001 -0.00006 0.00007 -0.00007 -0.00005
|
|
203 15G-3 0.00001 0.00007 -0.00007 0.00006 0.00005
|
|
204 15G+4 0.00001 0.00004 -0.00005 0.00004 -0.00012
|
|
205 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 4 H 1S 0.01821 0.02354 -0.02354 -0.02354 0.00020
|
|
207 2S 0.04195 0.05400 -0.05400 -0.05400 0.02070
|
|
208 3S 0.09608 0.12026 -0.12026 -0.12026 -0.19679
|
|
209 4S 0.09490 0.13674 -0.13674 -0.13674 -2.47994
|
|
210 5S 0.01130 0.05097 -0.05097 -0.05097 1.67024
|
|
211 6PX 0.00031 0.00038 -0.00038 -0.00016 -0.00223
|
|
212 6PY -0.00031 -0.00016 0.00038 0.00038 0.00223
|
|
213 6PZ 0.00031 0.00038 -0.00016 -0.00038 -0.00223
|
|
214 7PX 0.00116 0.00069 -0.00069 -0.00026 0.01026
|
|
215 7PY -0.00116 -0.00026 0.00069 0.00069 -0.01026
|
|
216 7PZ 0.00116 0.00069 -0.00026 -0.00069 0.01026
|
|
217 8PX 0.00625 0.00681 -0.00681 -0.00313 -0.07531
|
|
218 8PY -0.00625 -0.00313 0.00681 0.00681 0.07531
|
|
219 8PZ 0.00625 0.00681 -0.00313 -0.00681 -0.07531
|
|
220 9PX 0.00709 0.00967 -0.00967 -0.00341 -0.42852
|
|
221 9PY -0.00709 -0.00341 0.00967 0.00967 0.42852
|
|
222 9PZ 0.00709 0.00967 -0.00341 -0.00967 -0.42852
|
|
223 10D 0 0.00000 0.00002 0.00005 -0.00002 0.00000
|
|
224 10D+1 0.00009 0.00002 0.00005 0.00005 -0.00100
|
|
225 10D-1 -0.00009 0.00005 -0.00005 0.00002 0.00100
|
|
226 10D+2 0.00000 0.00004 0.00000 0.00004 0.00000
|
|
227 10D-2 -0.00009 0.00005 0.00002 -0.00005 0.00100
|
|
228 11D 0 0.00000 0.00005 0.00009 -0.00005 0.00000
|
|
229 11D+1 0.00037 0.00066 -0.00059 -0.00059 0.00418
|
|
230 11D-1 -0.00037 -0.00059 0.00059 0.00066 -0.00418
|
|
231 11D+2 0.00000 0.00008 0.00000 0.00008 0.00000
|
|
232 11D-2 -0.00037 -0.00059 0.00066 0.00059 -0.00418
|
|
233 12D 0 0.00000 0.00067 0.00135 -0.00067 0.00000
|
|
234 12D+1 0.00042 0.00290 -0.00136 -0.00136 -0.05367
|
|
235 12D-1 -0.00042 -0.00136 0.00136 0.00290 0.05367
|
|
236 12D+2 0.00000 0.00117 0.00000 0.00117 0.00000
|
|
237 12D-2 -0.00042 -0.00136 0.00290 0.00136 0.05367
|
|
238 13F 0 -0.00004 0.00000 0.00000 0.00000 0.00024
|
|
239 13F+1 0.00003 0.00001 0.00001 0.00000 -0.00015
|
|
240 13F-1 -0.00003 0.00000 -0.00001 0.00001 0.00015
|
|
241 13F+2 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
242 13F-2 -0.00005 0.00001 -0.00001 -0.00001 0.00033
|
|
243 13F+3 -0.00003 0.00001 0.00000 0.00000 0.00019
|
|
244 13F-3 -0.00003 0.00000 0.00000 -0.00001 0.00019
|
|
245 14F 0 0.00017 -0.00039 0.00048 0.00039 -0.00022
|
|
246 14F+1 -0.00010 0.00033 -0.00015 -0.00030 0.00014
|
|
247 14F-1 0.00010 -0.00030 0.00015 0.00033 -0.00014
|
|
248 14F+2 0.00000 0.00011 0.00000 0.00011 0.00000
|
|
249 14F-2 0.00017 -0.00088 0.00088 0.00088 0.00081
|
|
250 14F+3 0.00014 -0.00024 0.00038 0.00038 -0.00018
|
|
251 14F-3 0.00014 -0.00038 0.00038 0.00024 -0.00018
|
|
252 15G 0 0.00001 -0.00005 0.00004 0.00005 -0.00014
|
|
253 15G+1 0.00000 -0.00002 0.00003 0.00002 0.00002
|
|
254 15G-1 0.00000 0.00002 -0.00003 -0.00002 -0.00002
|
|
255 15G+2 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
256 15G-2 0.00001 -0.00007 0.00006 0.00007 0.00006
|
|
257 15G+3 0.00001 -0.00006 0.00007 0.00007 0.00005
|
|
258 15G-3 0.00001 -0.00007 0.00007 0.00006 0.00005
|
|
259 15G+4 0.00001 -0.00004 0.00005 0.00004 -0.00012
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
261 5 H 1S 0.01821 -0.02354 -0.02354 0.02354 0.00020
|
|
262 2S 0.04195 -0.05400 -0.05400 0.05400 0.02070
|
|
263 3S 0.09608 -0.12026 -0.12026 0.12026 -0.19679
|
|
264 4S 0.09490 -0.13674 -0.13674 0.13674 -2.47994
|
|
265 5S 0.01130 -0.05097 -0.05097 0.05097 1.67024
|
|
266 6PX -0.00031 0.00038 0.00038 -0.00016 0.00223
|
|
267 6PY 0.00031 -0.00016 -0.00038 0.00038 -0.00223
|
|
268 6PZ 0.00031 -0.00038 -0.00016 0.00038 -0.00223
|
|
269 7PX -0.00116 0.00069 0.00069 -0.00026 -0.01026
|
|
270 7PY 0.00116 -0.00026 -0.00069 0.00069 0.01026
|
|
271 7PZ 0.00116 -0.00069 -0.00026 0.00069 0.01026
|
|
272 8PX -0.00625 0.00681 0.00681 -0.00313 0.07531
|
|
273 8PY 0.00625 -0.00313 -0.00681 0.00681 -0.07531
|
|
274 8PZ 0.00625 -0.00681 -0.00313 0.00681 -0.07531
|
|
275 9PX -0.00709 0.00967 0.00967 -0.00341 0.42852
|
|
276 9PY 0.00709 -0.00341 -0.00967 0.00967 -0.42852
|
|
277 9PZ 0.00709 -0.00967 -0.00341 0.00967 -0.42852
|
|
278 10D 0 0.00000 -0.00002 0.00005 0.00002 0.00000
|
|
279 10D+1 -0.00009 0.00002 -0.00005 0.00005 0.00100
|
|
280 10D-1 0.00009 0.00005 0.00005 0.00002 -0.00100
|
|
281 10D+2 0.00000 -0.00004 0.00000 -0.00004 0.00000
|
|
282 10D-2 -0.00009 -0.00005 0.00002 0.00005 0.00100
|
|
283 11D 0 0.00000 -0.00005 0.00009 0.00005 0.00000
|
|
284 11D+1 -0.00037 0.00066 0.00059 -0.00059 -0.00418
|
|
285 11D-1 0.00037 -0.00059 -0.00059 0.00066 0.00418
|
|
286 11D+2 0.00000 -0.00008 0.00000 -0.00008 0.00000
|
|
287 11D-2 -0.00037 0.00059 0.00066 -0.00059 -0.00418
|
|
288 12D 0 0.00000 -0.00067 0.00135 0.00067 0.00000
|
|
289 12D+1 -0.00042 0.00290 0.00136 -0.00136 0.05367
|
|
290 12D-1 0.00042 -0.00136 -0.00136 0.00290 -0.05367
|
|
291 12D+2 0.00000 -0.00117 0.00000 -0.00117 0.00000
|
|
292 12D-2 -0.00042 0.00136 0.00290 -0.00136 0.05367
|
|
293 13F 0 -0.00004 0.00000 0.00000 0.00000 0.00024
|
|
294 13F+1 -0.00003 0.00001 -0.00001 0.00000 0.00015
|
|
295 13F-1 0.00003 0.00000 0.00001 0.00001 -0.00015
|
|
296 13F+2 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
297 13F-2 -0.00005 -0.00001 -0.00001 0.00001 0.00033
|
|
298 13F+3 0.00003 0.00001 0.00000 0.00000 -0.00019
|
|
299 13F-3 0.00003 0.00000 0.00000 -0.00001 -0.00019
|
|
300 14F 0 0.00017 0.00039 0.00048 -0.00039 -0.00022
|
|
301 14F+1 0.00010 0.00033 0.00015 -0.00030 -0.00014
|
|
302 14F-1 -0.00010 -0.00030 -0.00015 0.00033 0.00014
|
|
303 14F+2 0.00000 -0.00011 0.00000 -0.00011 0.00000
|
|
304 14F-2 0.00017 0.00088 0.00088 -0.00088 0.00081
|
|
305 14F+3 -0.00014 -0.00024 -0.00038 0.00038 0.00018
|
|
306 14F-3 -0.00014 -0.00038 -0.00038 0.00024 0.00018
|
|
307 15G 0 0.00001 0.00005 0.00004 -0.00005 -0.00014
|
|
308 15G+1 0.00000 -0.00002 -0.00003 0.00002 -0.00002
|
|
309 15G-1 0.00000 0.00002 0.00003 -0.00002 0.00002
|
|
310 15G+2 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
311 15G-2 0.00001 0.00007 0.00006 -0.00007 0.00006
|
|
312 15G+3 -0.00001 -0.00006 -0.00007 0.00007 -0.00005
|
|
313 15G-3 -0.00001 -0.00007 -0.00007 0.00006 -0.00005
|
|
314 15G+4 0.00001 0.00004 0.00005 -0.00004 -0.00012
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.11534 0.11534 0.11534 0.17662 0.17662
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.01273 0.00000 0.00000 0.06000
|
|
9 8PY -0.01273 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.01273 0.06000 0.00000
|
|
11 9PX 0.00000 0.02150 0.00000 0.00000 -0.04527
|
|
12 9PY 0.02150 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.02150 -0.04527 0.00000
|
|
14 10PX 0.00000 0.03251 0.00000 0.00000 0.02760
|
|
15 10PY 0.03251 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.03251 0.02760 0.00000
|
|
17 11PX 0.00000 0.00842 0.00000 0.00000 -0.10860
|
|
18 11PY 0.00842 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00842 -0.10860 0.00000
|
|
20 12PX 0.00000 0.11522 0.00000 0.00000 -0.59693
|
|
21 12PY 0.11522 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.11522 -0.59693 0.00000
|
|
23 13PX 0.00000 2.52107 0.00000 0.00000 -0.17908
|
|
24 13PY 2.52107 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 2.52107 -0.17908 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.47890 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.47890 0.00000 0.00000 0.49048
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.47890 0.49048 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 -0.22293 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 -0.22293 0.00000 0.00000 -0.13153
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 -0.22293 -0.13153 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.01049 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.01049 0.00000 0.00000 0.04291
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.01049 0.04291 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 -0.01356 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 -0.01356 0.00000 0.00000 -0.00370
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.01356 -0.00370 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.16606 -0.21167 0.00000
|
|
47 18F+1 0.00000 0.10169 0.00000 0.00000 0.12962
|
|
48 18F-1 0.10169 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 -0.13128 0.00000 0.00000 -0.16734
|
|
52 18F-3 0.13128 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.09849 0.13531 0.00000
|
|
54 19F+1 0.00000 -0.06031 0.00000 0.00000 -0.08286
|
|
55 19F-1 -0.06031 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.07786 0.00000 0.00000 0.10697
|
|
59 19F-3 -0.07786 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.00786 -0.02135 0.00000
|
|
61 20F+1 0.00000 0.00482 0.00000 0.00000 0.01308
|
|
62 20F-1 0.00482 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 -0.00622 0.00000 0.00000 -0.01688
|
|
66 20F-3 0.00622 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.01669 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.01669 0.00000 0.00000 0.03812
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.04721 -0.10783 0.00000
|
|
72 21G+3 0.04416 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 -0.04416 0.00000 0.00000 -0.10086
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00326 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00326 0.00000 0.00000 0.00361
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.00923 -0.01021 0.00000
|
|
81 22G+3 0.00864 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 -0.00864 0.00000 0.00000 -0.00955
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00516 0.01470 0.00000
|
|
86 23H+1 0.00000 0.01170 0.00000 0.00000 0.02323
|
|
87 23H-1 0.01170 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.01008 0.00000 0.00000 0.01469
|
|
91 23H-3 -0.01008 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.01607 0.02813 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00679 0.00000 0.00000 0.01587
|
|
95 23H-5 0.00679 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S -0.00730 -0.00730 -0.00730 0.00200 0.00200
|
|
97 2S -0.02752 -0.02752 -0.02752 -0.05025 -0.05025
|
|
98 3S 0.06555 0.06555 0.06555 0.33310 0.33310
|
|
99 4S -0.38291 -0.38291 -0.38291 -0.94830 -0.94830
|
|
100 5S -1.24794 -1.24794 -1.24794 1.43248 1.43248
|
|
101 6PX -0.00090 -0.00034 -0.00090 0.00102 0.00090
|
|
102 6PY -0.00034 -0.00090 -0.00090 0.00102 0.00102
|
|
103 6PZ -0.00090 -0.00090 -0.00034 0.00090 0.00102
|
|
104 7PX 0.00414 0.00540 0.00414 -0.00005 -0.00225
|
|
105 7PY 0.00540 0.00414 0.00414 -0.00005 -0.00005
|
|
106 7PZ 0.00414 0.00414 0.00540 -0.00225 -0.00005
|
|
107 8PX -0.03795 -0.03059 -0.03795 -0.02506 -0.02286
|
|
108 8PY -0.03059 -0.03795 -0.03795 -0.02506 -0.02506
|
|
109 8PZ -0.03795 -0.03795 -0.03059 -0.02286 -0.02506
|
|
110 9PX 0.01971 0.10121 0.01971 -0.01568 0.09614
|
|
111 9PY 0.10121 0.01971 0.01971 -0.01568 -0.01568
|
|
112 9PZ 0.01971 0.01971 0.10121 0.09614 -0.01568
|
|
113 10D 0 0.00035 0.00035 -0.00070 -0.00068 0.00034
|
|
114 10D+1 -0.00018 -0.00079 -0.00079 -0.00147 -0.00147
|
|
115 10D-1 -0.00079 -0.00018 -0.00079 -0.00147 -0.00106
|
|
116 10D+2 0.00061 -0.00061 0.00000 0.00000 -0.00059
|
|
117 10D-2 -0.00079 -0.00079 -0.00018 -0.00106 -0.00147
|
|
118 11D 0 -0.00131 -0.00131 0.00262 0.00377 -0.00189
|
|
119 11D+1 0.00172 0.00434 0.00434 0.00852 0.00852
|
|
120 11D-1 0.00434 0.00172 0.00434 0.00852 0.00614
|
|
121 11D+2 -0.00227 0.00227 0.00000 0.00000 0.00327
|
|
122 11D-2 0.00434 0.00434 0.00172 0.00614 0.00852
|
|
123 12D 0 0.00380 0.00380 -0.00760 -0.01743 0.00872
|
|
124 12D+1 0.00698 -0.00056 -0.00056 -0.01261 -0.01261
|
|
125 12D-1 -0.00056 0.00698 -0.00056 -0.01261 0.00147
|
|
126 12D+2 0.00658 -0.00658 0.00000 0.00000 -0.01510
|
|
127 12D-2 -0.00056 -0.00056 0.00698 0.00147 -0.01261
|
|
128 13F 0 0.00007 0.00007 0.00024 0.00015 0.00030
|
|
129 13F+1 -0.00025 -0.00014 0.00016 -0.00007 -0.00009
|
|
130 13F-1 -0.00014 -0.00025 0.00016 -0.00007 -0.00030
|
|
131 13F+2 -0.00026 0.00026 0.00000 0.00000 0.00015
|
|
132 13F-2 -0.00066 -0.00066 -0.00066 -0.00116 -0.00116
|
|
133 13F+3 -0.00010 0.00019 0.00022 0.00033 0.00012
|
|
134 13F-3 -0.00019 0.00010 -0.00022 -0.00033 -0.00015
|
|
135 14F 0 0.00059 0.00059 -0.00038 0.00018 -0.00019
|
|
136 14F+1 0.00037 0.00023 -0.00110 0.00021 -0.00011
|
|
137 14F-1 0.00023 0.00037 -0.00110 0.00021 0.00003
|
|
138 14F+2 0.00093 -0.00093 0.00000 0.00000 0.00011
|
|
139 14F-2 0.00134 0.00134 0.00134 0.00303 0.00303
|
|
140 14F+3 0.00103 -0.00030 -0.00010 -0.00008 0.00014
|
|
141 14F-3 0.00030 -0.00103 0.00010 0.00008 0.00022
|
|
142 15G 0 -0.00010 -0.00010 0.00008 0.00015 -0.00016
|
|
143 15G+1 0.00004 -0.00001 -0.00006 -0.00007 -0.00006
|
|
144 15G-1 -0.00001 0.00004 -0.00006 -0.00007 0.00004
|
|
145 15G+2 0.00016 -0.00016 0.00000 0.00000 -0.00028
|
|
146 15G-2 0.00009 0.00009 -0.00010 -0.00011 0.00018
|
|
147 15G+3 0.00010 -0.00009 -0.00008 -0.00016 -0.00017
|
|
148 15G-3 0.00009 -0.00010 0.00008 0.00016 -0.00010
|
|
149 15G+4 0.00004 0.00004 -0.00017 -0.00030 0.00007
|
|
150 15G-4 0.00002 -0.00002 0.00000 0.00000 -0.00001
|
|
151 3 H 1S 0.00730 0.00730 -0.00730 0.00200 -0.00200
|
|
152 2S 0.02752 0.02752 -0.02752 -0.05025 0.05025
|
|
153 3S -0.06555 -0.06555 0.06555 0.33310 -0.33310
|
|
154 4S 0.38291 0.38291 -0.38291 -0.94830 0.94830
|
|
155 5S 1.24794 1.24794 -1.24794 1.43248 -1.43248
|
|
156 6PX -0.00090 -0.00034 0.00090 -0.00102 0.00090
|
|
157 6PY -0.00034 -0.00090 0.00090 -0.00102 0.00102
|
|
158 6PZ 0.00090 0.00090 -0.00034 0.00090 -0.00102
|
|
159 7PX 0.00414 0.00540 -0.00414 0.00005 -0.00225
|
|
160 7PY 0.00540 0.00414 -0.00414 0.00005 -0.00005
|
|
161 7PZ -0.00414 -0.00414 0.00540 -0.00225 0.00005
|
|
162 8PX -0.03795 -0.03059 0.03795 0.02506 -0.02286
|
|
163 8PY -0.03059 -0.03795 0.03795 0.02506 -0.02506
|
|
164 8PZ 0.03795 0.03795 -0.03059 -0.02286 0.02506
|
|
165 9PX 0.01971 0.10121 -0.01971 0.01568 0.09614
|
|
166 9PY 0.10121 0.01971 -0.01971 0.01568 -0.01568
|
|
167 9PZ -0.01971 -0.01971 0.10121 0.09614 0.01568
|
|
168 10D 0 -0.00035 -0.00035 -0.00070 -0.00068 -0.00034
|
|
169 10D+1 -0.00018 -0.00079 0.00079 0.00147 -0.00147
|
|
170 10D-1 -0.00079 -0.00018 0.00079 0.00147 -0.00106
|
|
171 10D+2 -0.00061 0.00061 0.00000 0.00000 0.00059
|
|
172 10D-2 0.00079 0.00079 -0.00018 -0.00106 0.00147
|
|
173 11D 0 0.00131 0.00131 0.00262 0.00377 0.00189
|
|
174 11D+1 0.00172 0.00434 -0.00434 -0.00852 0.00852
|
|
175 11D-1 0.00434 0.00172 -0.00434 -0.00852 0.00614
|
|
176 11D+2 0.00227 -0.00227 0.00000 0.00000 -0.00327
|
|
177 11D-2 -0.00434 -0.00434 0.00172 0.00614 -0.00852
|
|
178 12D 0 -0.00380 -0.00380 -0.00760 -0.01743 -0.00872
|
|
179 12D+1 0.00698 -0.00056 0.00056 0.01261 -0.01261
|
|
180 12D-1 -0.00056 0.00698 0.00056 0.01261 0.00147
|
|
181 12D+2 -0.00658 0.00658 0.00000 0.00000 0.01510
|
|
182 12D-2 0.00056 0.00056 0.00698 0.00147 0.01261
|
|
183 13F 0 -0.00007 -0.00007 0.00024 0.00015 -0.00030
|
|
184 13F+1 -0.00025 -0.00014 -0.00016 0.00007 -0.00009
|
|
185 13F-1 -0.00014 -0.00025 -0.00016 0.00007 -0.00030
|
|
186 13F+2 0.00026 -0.00026 0.00000 0.00000 -0.00015
|
|
187 13F-2 0.00066 0.00066 -0.00066 -0.00116 0.00116
|
|
188 13F+3 -0.00010 0.00019 -0.00022 -0.00033 0.00012
|
|
189 13F-3 -0.00019 0.00010 0.00022 0.00033 -0.00015
|
|
190 14F 0 -0.00059 -0.00059 -0.00038 0.00018 0.00019
|
|
191 14F+1 0.00037 0.00023 0.00110 -0.00021 -0.00011
|
|
192 14F-1 0.00023 0.00037 0.00110 -0.00021 0.00003
|
|
193 14F+2 -0.00093 0.00093 0.00000 0.00000 -0.00011
|
|
194 14F-2 -0.00134 -0.00134 0.00134 0.00303 -0.00303
|
|
195 14F+3 0.00103 -0.00030 0.00010 0.00008 0.00014
|
|
196 14F-3 0.00030 -0.00103 -0.00010 -0.00008 0.00022
|
|
197 15G 0 0.00010 0.00010 0.00008 0.00015 0.00016
|
|
198 15G+1 0.00004 -0.00001 0.00006 0.00007 -0.00006
|
|
199 15G-1 -0.00001 0.00004 0.00006 0.00007 0.00004
|
|
200 15G+2 -0.00016 0.00016 0.00000 0.00000 0.00028
|
|
201 15G-2 -0.00009 -0.00009 -0.00010 -0.00011 -0.00018
|
|
202 15G+3 0.00010 -0.00009 0.00008 0.00016 -0.00017
|
|
203 15G-3 0.00009 -0.00010 -0.00008 -0.00016 -0.00010
|
|
204 15G+4 -0.00004 -0.00004 -0.00017 -0.00030 -0.00007
|
|
205 15G-4 -0.00002 0.00002 0.00000 0.00000 0.00001
|
|
206 4 H 1S -0.00730 0.00730 0.00730 -0.00200 -0.00200
|
|
207 2S -0.02752 0.02752 0.02752 0.05025 0.05025
|
|
208 3S 0.06555 -0.06555 -0.06555 -0.33310 -0.33310
|
|
209 4S -0.38291 0.38291 0.38291 0.94830 0.94830
|
|
210 5S -1.24794 1.24794 1.24794 -1.43248 -1.43248
|
|
211 6PX 0.00090 -0.00034 -0.00090 0.00102 0.00090
|
|
212 6PY -0.00034 0.00090 0.00090 -0.00102 -0.00102
|
|
213 6PZ 0.00090 -0.00090 -0.00034 0.00090 0.00102
|
|
214 7PX -0.00414 0.00540 0.00414 -0.00005 -0.00225
|
|
215 7PY 0.00540 -0.00414 -0.00414 0.00005 0.00005
|
|
216 7PZ -0.00414 0.00414 0.00540 -0.00225 -0.00005
|
|
217 8PX 0.03795 -0.03059 -0.03795 -0.02506 -0.02286
|
|
218 8PY -0.03059 0.03795 0.03795 0.02506 0.02506
|
|
219 8PZ 0.03795 -0.03795 -0.03059 -0.02286 -0.02506
|
|
220 9PX -0.01971 0.10121 0.01971 -0.01568 0.09614
|
|
221 9PY 0.10121 -0.01971 -0.01971 0.01568 0.01568
|
|
222 9PZ -0.01971 0.01971 0.10121 0.09614 -0.01568
|
|
223 10D 0 0.00035 -0.00035 0.00070 0.00068 -0.00034
|
|
224 10D+1 -0.00018 0.00079 0.00079 0.00147 0.00147
|
|
225 10D-1 0.00079 -0.00018 -0.00079 -0.00147 -0.00106
|
|
226 10D+2 0.00061 0.00061 0.00000 0.00000 0.00059
|
|
227 10D-2 0.00079 -0.00079 -0.00018 -0.00106 -0.00147
|
|
228 11D 0 -0.00131 0.00131 -0.00262 -0.00377 0.00189
|
|
229 11D+1 0.00172 -0.00434 -0.00434 -0.00852 -0.00852
|
|
230 11D-1 -0.00434 0.00172 0.00434 0.00852 0.00614
|
|
231 11D+2 -0.00227 -0.00227 0.00000 0.00000 -0.00327
|
|
232 11D-2 -0.00434 0.00434 0.00172 0.00614 0.00852
|
|
233 12D 0 0.00380 -0.00380 0.00760 0.01743 -0.00872
|
|
234 12D+1 0.00698 0.00056 0.00056 0.01261 0.01261
|
|
235 12D-1 0.00056 0.00698 -0.00056 -0.01261 0.00147
|
|
236 12D+2 0.00658 0.00658 0.00000 0.00000 0.01510
|
|
237 12D-2 0.00056 -0.00056 0.00698 0.00147 -0.01261
|
|
238 13F 0 -0.00007 0.00007 0.00024 0.00015 0.00030
|
|
239 13F+1 0.00025 -0.00014 0.00016 -0.00007 -0.00009
|
|
240 13F-1 -0.00014 0.00025 -0.00016 0.00007 0.00030
|
|
241 13F+2 0.00026 0.00026 0.00000 0.00000 0.00015
|
|
242 13F-2 -0.00066 0.00066 0.00066 0.00116 0.00116
|
|
243 13F+3 0.00010 0.00019 0.00022 0.00033 0.00012
|
|
244 13F-3 -0.00019 -0.00010 0.00022 0.00033 0.00015
|
|
245 14F 0 -0.00059 0.00059 -0.00038 0.00018 -0.00019
|
|
246 14F+1 -0.00037 0.00023 -0.00110 0.00021 -0.00011
|
|
247 14F-1 0.00023 -0.00037 0.00110 -0.00021 -0.00003
|
|
248 14F+2 -0.00093 -0.00093 0.00000 0.00000 0.00011
|
|
249 14F-2 0.00134 -0.00134 -0.00134 -0.00303 -0.00303
|
|
250 14F+3 -0.00103 -0.00030 -0.00010 -0.00008 0.00014
|
|
251 14F-3 0.00030 0.00103 -0.00010 -0.00008 -0.00022
|
|
252 15G 0 -0.00010 0.00010 -0.00008 -0.00015 0.00016
|
|
253 15G+1 0.00004 0.00001 0.00006 0.00007 0.00006
|
|
254 15G-1 0.00001 0.00004 -0.00006 -0.00007 0.00004
|
|
255 15G+2 0.00016 0.00016 0.00000 0.00000 0.00028
|
|
256 15G-2 -0.00009 0.00009 -0.00010 -0.00011 0.00018
|
|
257 15G+3 0.00010 0.00009 0.00008 0.00016 0.00017
|
|
258 15G-3 -0.00009 -0.00010 0.00008 0.00016 -0.00010
|
|
259 15G+4 0.00004 -0.00004 0.00017 0.00030 -0.00007
|
|
260 15G-4 -0.00002 -0.00002 0.00000 0.00000 -0.00001
|
|
261 5 H 1S 0.00730 -0.00730 0.00730 -0.00200 0.00200
|
|
262 2S 0.02752 -0.02752 0.02752 0.05025 -0.05025
|
|
263 3S -0.06555 0.06555 -0.06555 -0.33310 0.33310
|
|
264 4S 0.38291 -0.38291 0.38291 0.94830 -0.94830
|
|
265 5S 1.24794 -1.24794 1.24794 -1.43248 1.43248
|
|
266 6PX 0.00090 -0.00034 0.00090 -0.00102 0.00090
|
|
267 6PY -0.00034 0.00090 -0.00090 0.00102 -0.00102
|
|
268 6PZ -0.00090 0.00090 -0.00034 0.00090 -0.00102
|
|
269 7PX -0.00414 0.00540 -0.00414 0.00005 -0.00225
|
|
270 7PY 0.00540 -0.00414 0.00414 -0.00005 0.00005
|
|
271 7PZ 0.00414 -0.00414 0.00540 -0.00225 0.00005
|
|
272 8PX 0.03795 -0.03059 0.03795 0.02506 -0.02286
|
|
273 8PY -0.03059 0.03795 -0.03795 -0.02506 0.02506
|
|
274 8PZ -0.03795 0.03795 -0.03059 -0.02286 0.02506
|
|
275 9PX -0.01971 0.10121 -0.01971 0.01568 0.09614
|
|
276 9PY 0.10121 -0.01971 0.01971 -0.01568 0.01568
|
|
277 9PZ 0.01971 -0.01971 0.10121 0.09614 0.01568
|
|
278 10D 0 -0.00035 0.00035 0.00070 0.00068 0.00034
|
|
279 10D+1 -0.00018 0.00079 -0.00079 -0.00147 0.00147
|
|
280 10D-1 0.00079 -0.00018 0.00079 0.00147 -0.00106
|
|
281 10D+2 -0.00061 -0.00061 0.00000 0.00000 -0.00059
|
|
282 10D-2 -0.00079 0.00079 -0.00018 -0.00106 0.00147
|
|
283 11D 0 0.00131 -0.00131 -0.00262 -0.00377 -0.00189
|
|
284 11D+1 0.00172 -0.00434 0.00434 0.00852 -0.00852
|
|
285 11D-1 -0.00434 0.00172 -0.00434 -0.00852 0.00614
|
|
286 11D+2 0.00227 0.00227 0.00000 0.00000 0.00327
|
|
287 11D-2 0.00434 -0.00434 0.00172 0.00614 -0.00852
|
|
288 12D 0 -0.00380 0.00380 0.00760 0.01743 0.00872
|
|
289 12D+1 0.00698 0.00056 -0.00056 -0.01261 0.01261
|
|
290 12D-1 0.00056 0.00698 0.00056 0.01261 0.00147
|
|
291 12D+2 -0.00658 -0.00658 0.00000 0.00000 -0.01510
|
|
292 12D-2 -0.00056 0.00056 0.00698 0.00147 0.01261
|
|
293 13F 0 0.00007 -0.00007 0.00024 0.00015 -0.00030
|
|
294 13F+1 0.00025 -0.00014 -0.00016 0.00007 -0.00009
|
|
295 13F-1 -0.00014 0.00025 0.00016 -0.00007 0.00030
|
|
296 13F+2 -0.00026 -0.00026 0.00000 0.00000 -0.00015
|
|
297 13F-2 0.00066 -0.00066 0.00066 0.00116 -0.00116
|
|
298 13F+3 0.00010 0.00019 -0.00022 -0.00033 0.00012
|
|
299 13F-3 -0.00019 -0.00010 -0.00022 -0.00033 0.00015
|
|
300 14F 0 0.00059 -0.00059 -0.00038 0.00018 0.00019
|
|
301 14F+1 -0.00037 0.00023 0.00110 -0.00021 -0.00011
|
|
302 14F-1 0.00023 -0.00037 -0.00110 0.00021 -0.00003
|
|
303 14F+2 0.00093 0.00093 0.00000 0.00000 -0.00011
|
|
304 14F-2 -0.00134 0.00134 -0.00134 -0.00303 0.00303
|
|
305 14F+3 -0.00103 -0.00030 0.00010 0.00008 0.00014
|
|
306 14F-3 0.00030 0.00103 0.00010 0.00008 -0.00022
|
|
307 15G 0 0.00010 -0.00010 -0.00008 -0.00015 -0.00016
|
|
308 15G+1 0.00004 0.00001 -0.00006 -0.00007 0.00006
|
|
309 15G-1 0.00001 0.00004 0.00006 0.00007 0.00004
|
|
310 15G+2 -0.00016 -0.00016 0.00000 0.00000 -0.00028
|
|
311 15G-2 0.00009 -0.00009 -0.00010 -0.00011 -0.00018
|
|
312 15G+3 0.00010 0.00009 -0.00008 -0.00016 0.00017
|
|
313 15G-3 -0.00009 -0.00010 -0.00008 -0.00016 -0.00010
|
|
314 15G+4 -0.00004 0.00004 0.00017 0.00030 0.00007
|
|
315 15G-4 0.00002 0.00002 0.00000 0.00000 0.00001
|
|
16 17 18 19 20
|
|
(T2)--V (E)--V (E)--V (A1)--V (T2)--V
|
|
Eigenvalues -- 0.17662 0.26870 0.26870 0.28119 0.30498
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00276 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.00862 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.00882 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.15151 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -1.02622 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 6.07423 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 13.54261 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.06000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.04650
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY -0.04527 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.04830
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.02760 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.01672
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY -0.10860 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -0.04070
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY -0.59693 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 2.57955
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY -0.17908 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 3.32516
|
|
26 14D 0 0.00000 1.15672 -0.43088 0.00000 0.00000
|
|
27 14D+1 0.49048 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.43088 1.15672 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 3.01854
|
|
31 15D 0 0.00000 0.00632 -0.00235 0.00000 0.00000
|
|
32 15D+1 -0.13153 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00235 0.00632 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.22299
|
|
36 16D 0 0.00000 0.08221 -0.03062 0.00000 0.00000
|
|
37 16D+1 0.04291 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.03062 0.08221 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.06319
|
|
41 17D 0 0.00000 0.00794 -0.00296 0.00000 0.00000
|
|
42 17D+1 -0.00370 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00296 0.00794 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.01610
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.64262
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.12962 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 1.18488 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.16734 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.07136
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 -0.08286 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.02550 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 -0.10697 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.02356
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.01308 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.05784 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.01688 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 -0.03773 0.01405 -0.04511 0.00000
|
|
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311 15G-2 0.00018 0.00004 -0.00001 0.00046 -0.00015
|
|
312 15G+3 0.00010 0.00002 0.00003 -0.00043 -0.00002
|
|
313 15G-3 -0.00017 0.00000 -0.00004 -0.00043 -0.00002
|
|
314 15G+4 -0.00007 -0.00006 0.00002 0.00028 0.00010
|
|
315 15G-4 0.00001 0.00001 0.00002 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.30498 0.30498 0.37177 0.45222 0.45222
|
|
1 1 Si 1S 0.00000 0.00000 0.05180 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.07251 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.25418 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.08695 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -3.51410 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 14.11656 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -8.55406 0.00000 0.00000
|
|
8 8PX 0.00000 0.04650 0.00000 0.00000 -0.05878
|
|
9 8PY 0.04650 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.05878 0.00000
|
|
11 9PX 0.00000 -0.04830 0.00000 0.00000 -0.00012
|
|
12 9PY -0.04830 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.00012 0.00000
|
|
14 10PX 0.00000 -0.01672 0.00000 0.00000 -0.25410
|
|
15 10PY -0.01672 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 -0.25410 0.00000
|
|
17 11PX 0.00000 -0.04070 0.00000 0.00000 1.18642
|
|
18 11PY -0.04070 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 1.18642 0.00000
|
|
20 12PX 0.00000 2.57955 0.00000 0.00000 12.24576
|
|
21 12PY 2.57955 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 12.24576 0.00000
|
|
23 13PX 0.00000 3.32516 0.00000 0.00000 0.96508
|
|
24 13PY 3.32516 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.96508 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 3.01854 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 3.01854 0.00000 0.00000 7.20166
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 7.20166 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.22299 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.22299 0.00000 0.00000 1.90705
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 1.90705 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.06319 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.06319 0.00000 0.00000 -0.11512
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 -0.11512 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.01610 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.01610 0.00000 0.00000 0.00390
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00390 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 -1.31051 0.00000
|
|
47 18F+1 0.00000 0.39352 0.00000 0.00000 0.80252
|
|
48 18F-1 0.39352 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.66681 0.00000 0.00000
|
|
51 18F+3 0.00000 -0.50803 0.00000 0.00000 -1.03605
|
|
52 18F-3 0.50803 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 -0.38245 0.00000
|
|
54 19F+1 0.00000 -0.04370 0.00000 0.00000 0.23420
|
|
55 19F-1 -0.04370 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.96106 0.00000 0.00000
|
|
58 19F+3 0.00000 0.05641 0.00000 0.00000 -0.30236
|
|
59 19F-3 -0.05641 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 -0.04108 0.00000
|
|
61 20F+1 0.00000 0.01443 0.00000 0.00000 0.02516
|
|
62 20F-1 0.01443 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 -0.10497 0.00000 0.00000
|
|
65 20F+3 0.00000 -0.01862 0.00000 0.00000 -0.03248
|
|
66 20F-3 0.01862 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 -0.24831 0.00000 0.00000
|
|
68 21G+1 -0.00431 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 -0.00431 0.00000 0.00000 -0.05478
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.15494 0.00000
|
|
72 21G+3 -0.01142 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.01142 0.00000 0.00000 0.14493
|
|
74 21G+4 0.00000 0.00000 -0.20986 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.01633 0.00000 0.00000
|
|
77 22G+1 0.00384 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00384 0.00000 0.00000 -0.01365
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.03861 0.00000
|
|
81 22G+3 0.01016 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 -0.01016 0.00000 0.00000 0.03612
|
|
83 22G+4 0.00000 0.00000 -0.01380 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00898 0.00000
|
|
86 23H+1 0.00000 0.00849 0.00000 0.00000 -0.02049
|
|
87 23H-1 0.00849 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00805 0.00000 0.00000 -0.03918
|
|
91 23H-3 -0.00805 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 -0.04336 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00461 0.00000 0.00000 -0.00227
|
|
95 23H-5 0.00461 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00825 0.00825 -0.01607 -0.00837 -0.00837
|
|
97 2S 0.04278 0.04278 0.00151 0.02327 0.02327
|
|
98 3S 0.06809 0.06809 -0.63185 -0.06280 -0.06280
|
|
99 4S -1.92770 -1.92770 -3.40394 -9.06459 -9.06459
|
|
100 5S -2.49426 -2.49426 2.61470 -0.13962 -0.13962
|
|
101 6PX -0.00145 -0.00268 0.00377 0.00439 0.00083
|
|
102 6PY -0.00268 -0.00145 0.00377 0.00439 0.00439
|
|
103 6PZ -0.00145 -0.00145 0.00377 0.00083 0.00439
|
|
104 7PX 0.00953 0.01025 -0.02636 -0.02939 -0.00992
|
|
105 7PY 0.01025 0.00953 -0.02636 -0.02939 -0.02939
|
|
106 7PZ 0.00953 0.00953 -0.02636 -0.00992 -0.02939
|
|
107 8PX -0.04177 -0.07060 0.16846 0.13543 0.06908
|
|
108 8PY -0.07060 -0.04177 0.16846 0.13543 0.13543
|
|
109 8PZ -0.04177 -0.04177 0.16846 0.06908 0.13543
|
|
110 9PX 0.33851 0.49535 0.45172 1.12220 1.64582
|
|
111 9PY 0.49535 0.33851 0.45172 1.12220 1.12220
|
|
112 9PZ 0.33851 0.33851 0.45172 1.64582 1.12220
|
|
113 10D 0 0.00058 0.00058 0.00000 -0.00074 0.00037
|
|
114 10D+1 0.00004 -0.00120 -0.00034 -0.00085 -0.00085
|
|
115 10D-1 -0.00120 0.00004 -0.00034 -0.00085 -0.00054
|
|
116 10D+2 0.00100 -0.00100 0.00000 0.00000 -0.00064
|
|
117 10D-2 -0.00120 -0.00120 -0.00034 -0.00054 -0.00085
|
|
118 11D 0 -0.00302 -0.00302 0.00000 0.00407 -0.00203
|
|
119 11D+1 0.00125 0.00714 -0.00031 0.00698 0.00698
|
|
120 11D-1 0.00714 0.00125 -0.00031 0.00698 0.00619
|
|
121 11D+2 -0.00523 0.00523 0.00000 0.00000 0.00352
|
|
122 11D-2 0.00714 0.00714 -0.00031 0.00619 0.00698
|
|
123 12D 0 0.00395 0.00395 0.00000 -0.03900 0.01950
|
|
124 12D+1 -0.01066 -0.02446 -0.05743 -0.18709 -0.18709
|
|
125 12D-1 -0.02446 -0.01066 -0.05743 -0.18709 -0.15355
|
|
126 12D+2 0.00684 -0.00684 0.00000 0.00000 -0.03378
|
|
127 12D-2 -0.02446 -0.02446 -0.05743 -0.15355 -0.18709
|
|
128 13F 0 0.00022 0.00022 -0.00150 0.00029 0.00141
|
|
129 13F+1 -0.00038 -0.00030 0.00092 -0.00184 -0.00018
|
|
130 13F-1 -0.00030 -0.00038 0.00092 -0.00184 0.00011
|
|
131 13F+2 -0.00032 0.00032 0.00000 0.00000 -0.00123
|
|
132 13F-2 -0.00137 -0.00137 0.00154 -0.00338 -0.00338
|
|
133 13F+3 -0.00002 0.00039 -0.00119 0.00037 0.00023
|
|
134 13F-3 -0.00039 0.00002 0.00119 -0.00037 -0.00187
|
|
135 14F 0 -0.00061 -0.00061 0.00697 -0.00755 -0.01642
|
|
136 14F+1 0.00159 0.00147 -0.00427 0.01645 0.00462
|
|
137 14F-1 0.00147 0.00159 -0.00427 0.01645 0.00366
|
|
138 14F+2 0.00154 -0.00154 0.00000 0.00000 0.00809
|
|
139 14F-2 0.00568 0.00568 -0.00608 0.03197 0.03197
|
|
140 14F+3 0.00047 -0.00190 0.00551 -0.00803 -0.00597
|
|
141 14F-3 0.00190 -0.00047 -0.00551 0.00803 0.01794
|
|
142 15G 0 -0.00004 -0.00004 -0.00062 0.00049 0.00078
|
|
143 15G+1 0.00005 0.00004 -0.00010 -0.00003 0.00055
|
|
144 15G-1 0.00004 0.00005 -0.00010 -0.00003 0.00028
|
|
145 15G+2 0.00012 -0.00012 0.00000 0.00000 0.00026
|
|
146 15G-2 0.00004 0.00004 0.00029 -0.00079 -0.00073
|
|
147 15G+3 0.00014 -0.00005 -0.00027 0.00080 0.00057
|
|
148 15G-3 0.00005 -0.00014 0.00027 -0.00080 -0.00074
|
|
149 15G+4 0.00006 0.00006 -0.00052 0.00080 0.00047
|
|
150 15G-4 0.00005 -0.00005 0.00000 0.00000 -0.00031
|
|
151 3 H 1S -0.00825 -0.00825 -0.01607 -0.00837 0.00837
|
|
152 2S -0.04278 -0.04278 0.00151 0.02327 -0.02327
|
|
153 3S -0.06809 -0.06809 -0.63185 -0.06280 0.06280
|
|
154 4S 1.92770 1.92770 -3.40394 -9.06459 9.06459
|
|
155 5S 2.49426 2.49426 2.61470 -0.13962 0.13962
|
|
156 6PX -0.00145 -0.00268 -0.00377 -0.00439 0.00083
|
|
157 6PY -0.00268 -0.00145 -0.00377 -0.00439 0.00439
|
|
158 6PZ 0.00145 0.00145 0.00377 0.00083 -0.00439
|
|
159 7PX 0.00953 0.01025 0.02636 0.02939 -0.00992
|
|
160 7PY 0.01025 0.00953 0.02636 0.02939 -0.02939
|
|
161 7PZ -0.00953 -0.00953 -0.02636 -0.00992 0.02939
|
|
162 8PX -0.04177 -0.07060 -0.16846 -0.13543 0.06908
|
|
163 8PY -0.07060 -0.04177 -0.16846 -0.13543 0.13543
|
|
164 8PZ 0.04177 0.04177 0.16846 0.06908 -0.13543
|
|
165 9PX 0.33851 0.49535 -0.45172 -1.12220 1.64582
|
|
166 9PY 0.49535 0.33851 -0.45172 -1.12220 1.12220
|
|
167 9PZ -0.33851 -0.33851 0.45172 1.64582 -1.12220
|
|
168 10D 0 -0.00058 -0.00058 0.00000 -0.00074 -0.00037
|
|
169 10D+1 0.00004 -0.00120 0.00034 0.00085 -0.00085
|
|
170 10D-1 -0.00120 0.00004 0.00034 0.00085 -0.00054
|
|
171 10D+2 -0.00100 0.00100 0.00000 0.00000 0.00064
|
|
172 10D-2 0.00120 0.00120 -0.00034 -0.00054 0.00085
|
|
173 11D 0 0.00302 0.00302 0.00000 0.00407 0.00203
|
|
174 11D+1 0.00125 0.00714 0.00031 -0.00698 0.00698
|
|
175 11D-1 0.00714 0.00125 0.00031 -0.00698 0.00619
|
|
176 11D+2 0.00523 -0.00523 0.00000 0.00000 -0.00352
|
|
177 11D-2 -0.00714 -0.00714 -0.00031 0.00619 -0.00698
|
|
178 12D 0 -0.00395 -0.00395 0.00000 -0.03900 -0.01950
|
|
179 12D+1 -0.01066 -0.02446 0.05743 0.18709 -0.18709
|
|
180 12D-1 -0.02446 -0.01066 0.05743 0.18709 -0.15355
|
|
181 12D+2 -0.00684 0.00684 0.00000 0.00000 0.03378
|
|
182 12D-2 0.02446 0.02446 -0.05743 -0.15355 0.18709
|
|
183 13F 0 -0.00022 -0.00022 -0.00150 0.00029 -0.00141
|
|
184 13F+1 -0.00038 -0.00030 -0.00092 0.00184 -0.00018
|
|
185 13F-1 -0.00030 -0.00038 -0.00092 0.00184 0.00011
|
|
186 13F+2 0.00032 -0.00032 0.00000 0.00000 0.00123
|
|
187 13F-2 0.00137 0.00137 0.00154 -0.00338 0.00338
|
|
188 13F+3 -0.00002 0.00039 0.00119 -0.00037 0.00023
|
|
189 13F-3 -0.00039 0.00002 -0.00119 0.00037 -0.00187
|
|
190 14F 0 0.00061 0.00061 0.00697 -0.00755 0.01642
|
|
191 14F+1 0.00159 0.00147 0.00427 -0.01645 0.00462
|
|
192 14F-1 0.00147 0.00159 0.00427 -0.01645 0.00366
|
|
193 14F+2 -0.00154 0.00154 0.00000 0.00000 -0.00809
|
|
194 14F-2 -0.00568 -0.00568 -0.00608 0.03197 -0.03197
|
|
195 14F+3 0.00047 -0.00190 -0.00551 0.00803 -0.00597
|
|
196 14F-3 0.00190 -0.00047 0.00551 -0.00803 0.01794
|
|
197 15G 0 0.00004 0.00004 -0.00062 0.00049 -0.00078
|
|
198 15G+1 0.00005 0.00004 0.00010 0.00003 0.00055
|
|
199 15G-1 0.00004 0.00005 0.00010 0.00003 0.00028
|
|
200 15G+2 -0.00012 0.00012 0.00000 0.00000 -0.00026
|
|
201 15G-2 -0.00004 -0.00004 0.00029 -0.00079 0.00073
|
|
202 15G+3 0.00014 -0.00005 0.00027 -0.00080 0.00057
|
|
203 15G-3 0.00005 -0.00014 -0.00027 0.00080 -0.00074
|
|
204 15G+4 -0.00006 -0.00006 -0.00052 0.00080 -0.00047
|
|
205 15G-4 -0.00005 0.00005 0.00000 0.00000 0.00031
|
|
206 4 H 1S 0.00825 -0.00825 -0.01607 0.00837 0.00837
|
|
207 2S 0.04278 -0.04278 0.00151 -0.02327 -0.02327
|
|
208 3S 0.06809 -0.06809 -0.63185 0.06280 0.06280
|
|
209 4S -1.92770 1.92770 -3.40394 9.06459 9.06459
|
|
210 5S -2.49426 2.49426 2.61470 0.13962 0.13962
|
|
211 6PX 0.00145 -0.00268 -0.00377 0.00439 0.00083
|
|
212 6PY -0.00268 0.00145 0.00377 -0.00439 -0.00439
|
|
213 6PZ 0.00145 -0.00145 -0.00377 0.00083 0.00439
|
|
214 7PX -0.00953 0.01025 0.02636 -0.02939 -0.00992
|
|
215 7PY 0.01025 -0.00953 -0.02636 0.02939 0.02939
|
|
216 7PZ -0.00953 0.00953 0.02636 -0.00992 -0.02939
|
|
217 8PX 0.04177 -0.07060 -0.16846 0.13543 0.06908
|
|
218 8PY -0.07060 0.04177 0.16846 -0.13543 -0.13543
|
|
219 8PZ 0.04177 -0.04177 -0.16846 0.06908 0.13543
|
|
220 9PX -0.33851 0.49535 -0.45172 1.12220 1.64582
|
|
221 9PY 0.49535 -0.33851 0.45172 -1.12220 -1.12220
|
|
222 9PZ -0.33851 0.33851 -0.45172 1.64582 1.12220
|
|
223 10D 0 0.00058 -0.00058 0.00000 0.00074 -0.00037
|
|
224 10D+1 0.00004 0.00120 -0.00034 0.00085 0.00085
|
|
225 10D-1 0.00120 0.00004 0.00034 -0.00085 -0.00054
|
|
226 10D+2 0.00100 0.00100 0.00000 0.00000 0.00064
|
|
227 10D-2 0.00120 -0.00120 0.00034 -0.00054 -0.00085
|
|
228 11D 0 -0.00302 0.00302 0.00000 -0.00407 0.00203
|
|
229 11D+1 0.00125 -0.00714 -0.00031 -0.00698 -0.00698
|
|
230 11D-1 -0.00714 0.00125 0.00031 0.00698 0.00619
|
|
231 11D+2 -0.00523 -0.00523 0.00000 0.00000 -0.00352
|
|
232 11D-2 -0.00714 0.00714 0.00031 0.00619 0.00698
|
|
233 12D 0 0.00395 -0.00395 0.00000 0.03900 -0.01950
|
|
234 12D+1 -0.01066 0.02446 -0.05743 0.18709 0.18709
|
|
235 12D-1 0.02446 -0.01066 0.05743 -0.18709 -0.15355
|
|
236 12D+2 0.00684 0.00684 0.00000 0.00000 0.03378
|
|
237 12D-2 0.02446 -0.02446 0.05743 -0.15355 -0.18709
|
|
238 13F 0 -0.00022 0.00022 0.00150 0.00029 0.00141
|
|
239 13F+1 0.00038 -0.00030 -0.00092 -0.00184 -0.00018
|
|
240 13F-1 -0.00030 0.00038 0.00092 0.00184 -0.00011
|
|
241 13F+2 0.00032 0.00032 0.00000 0.00000 -0.00123
|
|
242 13F-2 -0.00137 0.00137 0.00154 0.00338 0.00338
|
|
243 13F+3 0.00002 0.00039 0.00119 0.00037 0.00023
|
|
244 13F-3 -0.00039 -0.00002 0.00119 0.00037 0.00187
|
|
245 14F 0 0.00061 -0.00061 -0.00697 -0.00755 -0.01642
|
|
246 14F+1 -0.00159 0.00147 0.00427 0.01645 0.00462
|
|
247 14F-1 0.00147 -0.00159 -0.00427 -0.01645 -0.00366
|
|
248 14F+2 -0.00154 -0.00154 0.00000 0.00000 0.00809
|
|
249 14F-2 0.00568 -0.00568 -0.00608 -0.03197 -0.03197
|
|
250 14F+3 -0.00047 -0.00190 -0.00551 -0.00803 -0.00597
|
|
251 14F-3 0.00190 0.00047 -0.00551 -0.00803 -0.01794
|
|
252 15G 0 -0.00004 0.00004 -0.00062 -0.00049 -0.00078
|
|
253 15G+1 0.00005 -0.00004 -0.00010 0.00003 -0.00055
|
|
254 15G-1 -0.00004 0.00005 0.00010 -0.00003 0.00028
|
|
255 15G+2 0.00012 0.00012 0.00000 0.00000 -0.00026
|
|
256 15G-2 -0.00004 0.00004 -0.00029 -0.00079 -0.00073
|
|
257 15G+3 0.00014 0.00005 -0.00027 -0.00080 -0.00057
|
|
258 15G-3 -0.00005 -0.00014 -0.00027 -0.00080 -0.00074
|
|
259 15G+4 0.00006 -0.00006 -0.00052 -0.00080 -0.00047
|
|
260 15G-4 -0.00005 -0.00005 0.00000 0.00000 -0.00031
|
|
261 5 H 1S -0.00825 0.00825 -0.01607 0.00837 -0.00837
|
|
262 2S -0.04278 0.04278 0.00151 -0.02327 0.02327
|
|
263 3S -0.06809 0.06809 -0.63185 0.06280 -0.06280
|
|
264 4S 1.92770 -1.92770 -3.40394 9.06459 -9.06459
|
|
265 5S 2.49426 -2.49426 2.61470 0.13962 -0.13962
|
|
266 6PX 0.00145 -0.00268 0.00377 -0.00439 0.00083
|
|
267 6PY -0.00268 0.00145 -0.00377 0.00439 -0.00439
|
|
268 6PZ -0.00145 0.00145 -0.00377 0.00083 -0.00439
|
|
269 7PX -0.00953 0.01025 -0.02636 0.02939 -0.00992
|
|
270 7PY 0.01025 -0.00953 0.02636 -0.02939 0.02939
|
|
271 7PZ 0.00953 -0.00953 0.02636 -0.00992 0.02939
|
|
272 8PX 0.04177 -0.07060 0.16846 -0.13543 0.06908
|
|
273 8PY -0.07060 0.04177 -0.16846 0.13543 -0.13543
|
|
274 8PZ -0.04177 0.04177 -0.16846 0.06908 -0.13543
|
|
275 9PX -0.33851 0.49535 0.45172 -1.12220 1.64582
|
|
276 9PY 0.49535 -0.33851 -0.45172 1.12220 -1.12220
|
|
277 9PZ 0.33851 -0.33851 -0.45172 1.64582 -1.12220
|
|
278 10D 0 -0.00058 0.00058 0.00000 0.00074 0.00037
|
|
279 10D+1 0.00004 0.00120 0.00034 -0.00085 0.00085
|
|
280 10D-1 0.00120 0.00004 -0.00034 0.00085 -0.00054
|
|
281 10D+2 -0.00100 -0.00100 0.00000 0.00000 -0.00064
|
|
282 10D-2 -0.00120 0.00120 0.00034 -0.00054 0.00085
|
|
283 11D 0 0.00302 -0.00302 0.00000 -0.00407 -0.00203
|
|
284 11D+1 0.00125 -0.00714 0.00031 0.00698 -0.00698
|
|
285 11D-1 -0.00714 0.00125 -0.00031 -0.00698 0.00619
|
|
286 11D+2 0.00523 0.00523 0.00000 0.00000 0.00352
|
|
287 11D-2 0.00714 -0.00714 0.00031 0.00619 -0.00698
|
|
288 12D 0 -0.00395 0.00395 0.00000 0.03900 0.01950
|
|
289 12D+1 -0.01066 0.02446 0.05743 -0.18709 0.18709
|
|
290 12D-1 0.02446 -0.01066 -0.05743 0.18709 -0.15355
|
|
291 12D+2 -0.00684 -0.00684 0.00000 0.00000 -0.03378
|
|
292 12D-2 -0.02446 0.02446 0.05743 -0.15355 0.18709
|
|
293 13F 0 0.00022 -0.00022 0.00150 0.00029 -0.00141
|
|
294 13F+1 0.00038 -0.00030 0.00092 0.00184 -0.00018
|
|
295 13F-1 -0.00030 0.00038 -0.00092 -0.00184 -0.00011
|
|
296 13F+2 -0.00032 -0.00032 0.00000 0.00000 0.00123
|
|
297 13F-2 0.00137 -0.00137 0.00154 0.00338 -0.00338
|
|
298 13F+3 0.00002 0.00039 -0.00119 -0.00037 0.00023
|
|
299 13F-3 -0.00039 -0.00002 -0.00119 -0.00037 0.00187
|
|
300 14F 0 -0.00061 0.00061 -0.00697 -0.00755 0.01642
|
|
301 14F+1 -0.00159 0.00147 -0.00427 -0.01645 0.00462
|
|
302 14F-1 0.00147 -0.00159 0.00427 0.01645 -0.00366
|
|
303 14F+2 0.00154 0.00154 0.00000 0.00000 -0.00809
|
|
304 14F-2 -0.00568 0.00568 -0.00608 -0.03197 0.03197
|
|
305 14F+3 -0.00047 -0.00190 0.00551 0.00803 -0.00597
|
|
306 14F-3 0.00190 0.00047 0.00551 0.00803 -0.01794
|
|
307 15G 0 0.00004 -0.00004 -0.00062 -0.00049 0.00078
|
|
308 15G+1 0.00005 -0.00004 0.00010 -0.00003 -0.00055
|
|
309 15G-1 -0.00004 0.00005 -0.00010 0.00003 0.00028
|
|
310 15G+2 -0.00012 -0.00012 0.00000 0.00000 0.00026
|
|
311 15G-2 0.00004 -0.00004 -0.00029 -0.00079 0.00073
|
|
312 15G+3 0.00014 0.00005 0.00027 0.00080 -0.00057
|
|
313 15G-3 -0.00005 -0.00014 0.00027 0.00080 -0.00074
|
|
314 15G+4 -0.00006 0.00006 -0.00052 -0.00080 0.00047
|
|
315 15G-4 0.00005 0.00005 0.00000 0.00000 0.00031
|
|
26 27 28 29 30
|
|
(T2)--V (T1)--V (T1)--V (T1)--V (A1)--V
|
|
Eigenvalues -- 0.45222 0.55713 0.55713 0.55713 0.63827
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.01143
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00358
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.10273
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.42061
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -8.93341
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 32.44138
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 9.11653
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY -0.05878 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY -0.25410 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 1.18642 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 12.24576 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.96508 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 7.20166 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 1.90705 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 -0.11512 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00390 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 -0.47244 0.00000 0.00000
|
|
48 18F-1 0.80252 -0.47244 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 -0.59759 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 4.48827
|
|
51 18F+3 0.00000 0.00000 -0.36595 0.00000 0.00000
|
|
52 18F-3 1.03605 0.36595 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.68976 0.00000 0.00000
|
|
55 19F-1 0.23420 0.68976 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.87249 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 1.51636
|
|
58 19F+3 0.00000 0.00000 0.53429 0.00000 0.00000
|
|
59 19F-3 0.30236 -0.53429 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.10920 0.00000 0.00000
|
|
62 20F-1 0.02516 -0.10920 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 -0.13812 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 -0.04087
|
|
65 20F+3 0.00000 0.00000 -0.08458 0.00000 0.00000
|
|
66 20F-3 0.03248 0.08458 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 -0.60009
|
|
68 21G+1 -0.05478 0.24834 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.24834 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 -0.14493 -0.09386 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.09386 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 -0.50717
|
|
75 21G-4 0.00000 0.00000 0.00000 0.26549 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00538
|
|
77 22G+1 -0.01365 0.02799 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.02799 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 -0.03612 -0.01058 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.01058 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00455
|
|
84 22G-4 0.00000 0.00000 0.00000 0.02992 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00710 0.00000 0.00000
|
|
87 23H-1 -0.02049 0.00710 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 -0.01073 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 -0.00328 0.00000 0.00000
|
|
91 23H-3 0.03918 0.00328 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.00734 0.00000 0.00000
|
|
95 23H-5 -0.00227 -0.00734 0.00000 0.00000 0.00000
|
|
96 2 H 1S -0.00837 0.00000 0.00000 0.00000 0.00941
|
|
97 2S 0.02327 0.00000 0.00000 0.00000 0.16696
|
|
98 3S -0.06280 0.00000 0.00000 0.00000 -1.00424
|
|
99 4S -9.06459 0.00000 0.00000 0.00000 -10.90962
|
|
100 5S -0.13962 0.00000 0.00000 0.00000 -0.72838
|
|
101 6PX 0.00439 0.00039 0.00000 -0.00039 0.00373
|
|
102 6PY 0.00083 0.00000 0.00039 0.00039 0.00373
|
|
103 6PZ 0.00439 -0.00039 -0.00039 0.00000 0.00373
|
|
104 7PX -0.02939 0.00229 0.00000 -0.00229 -0.02519
|
|
105 7PY -0.00992 0.00000 0.00229 0.00229 -0.02519
|
|
106 7PZ -0.02939 -0.00229 -0.00229 0.00000 -0.02519
|
|
107 8PX 0.13543 0.02607 0.00000 -0.02607 0.20804
|
|
108 8PY 0.06908 0.00000 0.02607 0.02607 0.20804
|
|
109 8PZ 0.13543 -0.02607 -0.02607 0.00000 0.20804
|
|
110 9PX 1.12220 0.43445 0.00000 -0.43445 1.96863
|
|
111 9PY 1.64582 0.00000 0.43445 0.43445 1.96863
|
|
112 9PZ 1.12220 -0.43445 -0.43445 0.00000 1.96863
|
|
113 10D 0 0.00037 0.00069 0.00069 0.00000 0.00000
|
|
114 10D+1 -0.00054 0.00000 0.00022 0.00022 -0.00257
|
|
115 10D-1 -0.00085 0.00022 0.00000 -0.00022 -0.00257
|
|
116 10D+2 0.00064 -0.00040 0.00040 0.00079 0.00000
|
|
117 10D-2 -0.00085 -0.00022 -0.00022 0.00000 -0.00257
|
|
118 11D 0 -0.00203 -0.00836 -0.00836 0.00000 0.00000
|
|
119 11D+1 0.00619 0.00000 -0.00544 -0.00544 0.01207
|
|
120 11D-1 0.00698 -0.00544 0.00000 0.00544 0.01207
|
|
121 11D+2 -0.00352 0.00483 -0.00483 -0.00966 0.00000
|
|
122 11D-2 0.00698 0.00544 0.00544 0.00000 0.01207
|
|
123 12D 0 0.01950 0.14079 0.14079 0.00000 0.00000
|
|
124 12D+1 -0.15355 0.00000 0.09494 0.09494 -0.17117
|
|
125 12D-1 -0.18709 0.09494 0.00000 -0.09494 -0.17117
|
|
126 12D+2 0.03378 -0.08129 0.08129 0.16257 0.00000
|
|
127 12D-2 -0.18709 -0.09494 -0.09494 0.00000 -0.17117
|
|
128 13F 0 0.00141 0.00178 0.00178 0.00000 -0.00103
|
|
129 13F+1 0.00011 0.00373 0.00434 0.00155 0.00063
|
|
130 13F-1 -0.00018 0.00434 0.00373 -0.00155 0.00063
|
|
131 13F+2 0.00123 -0.00334 0.00334 0.00549 0.00000
|
|
132 13F-2 -0.00338 0.00000 0.00000 0.00000 0.00083
|
|
133 13F+3 0.00187 0.00064 0.00336 0.00345 -0.00082
|
|
134 13F-3 -0.00023 -0.00336 -0.00064 0.00345 0.00082
|
|
135 14F 0 -0.01642 -0.01119 -0.01119 0.00000 0.00428
|
|
136 14F+1 0.00366 -0.02346 -0.02885 -0.00976 -0.00262
|
|
137 14F-1 0.00462 -0.02885 -0.02346 0.00976 -0.00262
|
|
138 14F+2 -0.00809 0.02101 -0.02101 -0.03650 0.00000
|
|
139 14F-2 0.03197 0.00000 0.00000 0.00000 0.00049
|
|
140 14F+3 -0.01794 -0.00402 -0.02235 -0.02171 0.00338
|
|
141 14F-3 0.00597 0.02235 0.00402 -0.02171 -0.00338
|
|
142 15G 0 0.00078 -0.00022 -0.00022 0.00000 -0.00105
|
|
143 15G+1 0.00028 -0.00001 0.00007 0.00014 -0.00005
|
|
144 15G-1 0.00055 0.00007 -0.00001 -0.00014 -0.00005
|
|
145 15G+2 -0.00026 -0.00019 0.00019 0.00039 0.00000
|
|
146 15G-2 -0.00073 0.00029 0.00029 0.00000 0.00013
|
|
147 15G+3 0.00074 0.00000 0.00029 0.00026 -0.00012
|
|
148 15G-3 -0.00057 -0.00029 0.00000 0.00026 0.00012
|
|
149 15G+4 0.00047 0.00026 0.00026 0.00000 -0.00089
|
|
150 15G-4 0.00031 0.00003 -0.00003 -0.00001 0.00000
|
|
151 3 H 1S 0.00837 0.00000 0.00000 0.00000 0.00941
|
|
152 2S -0.02327 0.00000 0.00000 0.00000 0.16696
|
|
153 3S 0.06280 0.00000 0.00000 0.00000 -1.00424
|
|
154 4S 9.06459 0.00000 0.00000 0.00000 -10.90962
|
|
155 5S 0.13962 0.00000 0.00000 0.00000 -0.72838
|
|
156 6PX 0.00439 0.00039 0.00000 0.00039 -0.00373
|
|
157 6PY 0.00083 0.00000 0.00039 -0.00039 -0.00373
|
|
158 6PZ -0.00439 0.00039 0.00039 0.00000 0.00373
|
|
159 7PX -0.02939 0.00229 0.00000 0.00229 0.02519
|
|
160 7PY -0.00992 0.00000 0.00229 -0.00229 0.02519
|
|
161 7PZ 0.02939 0.00229 0.00229 0.00000 -0.02519
|
|
162 8PX 0.13543 0.02607 0.00000 0.02607 -0.20804
|
|
163 8PY 0.06908 0.00000 0.02607 -0.02607 -0.20804
|
|
164 8PZ -0.13543 0.02607 0.02607 0.00000 0.20804
|
|
165 9PX 1.12220 0.43445 0.00000 0.43445 -1.96863
|
|
166 9PY 1.64582 0.00000 0.43445 -0.43445 -1.96863
|
|
167 9PZ -1.12220 0.43445 0.43445 0.00000 1.96863
|
|
168 10D 0 -0.00037 -0.00069 -0.00069 0.00000 0.00000
|
|
169 10D+1 -0.00054 0.00000 0.00022 -0.00022 0.00257
|
|
170 10D-1 -0.00085 0.00022 0.00000 0.00022 0.00257
|
|
171 10D+2 -0.00064 0.00040 -0.00040 0.00079 0.00000
|
|
172 10D-2 0.00085 0.00022 0.00022 0.00000 -0.00257
|
|
173 11D 0 0.00203 0.00836 0.00836 0.00000 0.00000
|
|
174 11D+1 0.00619 0.00000 -0.00544 0.00544 -0.01207
|
|
175 11D-1 0.00698 -0.00544 0.00000 -0.00544 -0.01207
|
|
176 11D+2 0.00352 -0.00483 0.00483 -0.00966 0.00000
|
|
177 11D-2 -0.00698 -0.00544 -0.00544 0.00000 0.01207
|
|
178 12D 0 -0.01950 -0.14079 -0.14079 0.00000 0.00000
|
|
179 12D+1 -0.15355 0.00000 0.09494 -0.09494 0.17117
|
|
180 12D-1 -0.18709 0.09494 0.00000 0.09494 0.17117
|
|
181 12D+2 -0.03378 0.08129 -0.08129 0.16257 0.00000
|
|
182 12D-2 0.18709 0.09494 0.09494 0.00000 -0.17117
|
|
183 13F 0 -0.00141 -0.00178 -0.00178 0.00000 -0.00103
|
|
184 13F+1 0.00011 0.00373 0.00434 -0.00155 -0.00063
|
|
185 13F-1 -0.00018 0.00434 0.00373 0.00155 -0.00063
|
|
186 13F+2 -0.00123 0.00334 -0.00334 0.00549 0.00000
|
|
187 13F-2 0.00338 0.00000 0.00000 0.00000 0.00083
|
|
188 13F+3 0.00187 0.00064 0.00336 -0.00345 0.00082
|
|
189 13F-3 -0.00023 -0.00336 -0.00064 -0.00345 -0.00082
|
|
190 14F 0 0.01642 0.01119 0.01119 0.00000 0.00428
|
|
191 14F+1 0.00366 -0.02346 -0.02885 0.00976 0.00262
|
|
192 14F-1 0.00462 -0.02885 -0.02346 -0.00976 0.00262
|
|
193 14F+2 0.00809 -0.02101 0.02101 -0.03650 0.00000
|
|
194 14F-2 -0.03197 0.00000 0.00000 0.00000 0.00049
|
|
195 14F+3 -0.01794 -0.00402 -0.02235 0.02171 -0.00338
|
|
196 14F-3 0.00597 0.02235 0.00402 0.02171 0.00338
|
|
197 15G 0 -0.00078 0.00022 0.00022 0.00000 -0.00105
|
|
198 15G+1 0.00028 -0.00001 0.00007 -0.00014 0.00005
|
|
199 15G-1 0.00055 0.00007 -0.00001 0.00014 0.00005
|
|
200 15G+2 0.00026 0.00019 -0.00019 0.00039 0.00000
|
|
201 15G-2 0.00073 -0.00029 -0.00029 0.00000 0.00013
|
|
202 15G+3 0.00074 0.00000 0.00029 -0.00026 0.00012
|
|
203 15G-3 -0.00057 -0.00029 0.00000 -0.00026 -0.00012
|
|
204 15G+4 -0.00047 -0.00026 -0.00026 0.00000 -0.00089
|
|
205 15G-4 -0.00031 -0.00003 0.00003 -0.00001 0.00000
|
|
206 4 H 1S -0.00837 0.00000 0.00000 0.00000 0.00941
|
|
207 2S 0.02327 0.00000 0.00000 0.00000 0.16696
|
|
208 3S -0.06280 0.00000 0.00000 0.00000 -1.00424
|
|
209 4S -9.06459 0.00000 0.00000 0.00000 -10.90962
|
|
210 5S -0.13962 0.00000 0.00000 0.00000 -0.72838
|
|
211 6PX -0.00439 -0.00039 0.00000 -0.00039 -0.00373
|
|
212 6PY 0.00083 0.00000 -0.00039 -0.00039 0.00373
|
|
213 6PZ -0.00439 0.00039 -0.00039 0.00000 -0.00373
|
|
214 7PX 0.02939 -0.00229 0.00000 -0.00229 0.02519
|
|
215 7PY -0.00992 0.00000 -0.00229 -0.00229 -0.02519
|
|
216 7PZ 0.02939 0.00229 -0.00229 0.00000 0.02519
|
|
217 8PX -0.13543 -0.02607 0.00000 -0.02607 -0.20804
|
|
218 8PY 0.06908 0.00000 -0.02607 -0.02607 0.20804
|
|
219 8PZ -0.13543 0.02607 -0.02607 0.00000 -0.20804
|
|
220 9PX -1.12220 -0.43445 0.00000 -0.43445 -1.96863
|
|
221 9PY 1.64582 0.00000 -0.43445 -0.43445 1.96863
|
|
222 9PZ -1.12220 0.43445 -0.43445 0.00000 -1.96863
|
|
223 10D 0 0.00037 0.00069 -0.00069 0.00000 0.00000
|
|
224 10D+1 -0.00054 0.00000 -0.00022 -0.00022 -0.00257
|
|
225 10D-1 0.00085 -0.00022 0.00000 -0.00022 0.00257
|
|
226 10D+2 0.00064 -0.00040 -0.00040 -0.00079 0.00000
|
|
227 10D-2 0.00085 0.00022 -0.00022 0.00000 0.00257
|
|
228 11D 0 -0.00203 -0.00836 0.00836 0.00000 0.00000
|
|
229 11D+1 0.00619 0.00000 0.00544 0.00544 0.01207
|
|
230 11D-1 -0.00698 0.00544 0.00000 0.00544 -0.01207
|
|
231 11D+2 -0.00352 0.00483 0.00483 0.00966 0.00000
|
|
232 11D-2 -0.00698 -0.00544 0.00544 0.00000 -0.01207
|
|
233 12D 0 0.01950 0.14079 -0.14079 0.00000 0.00000
|
|
234 12D+1 -0.15355 0.00000 -0.09494 -0.09494 -0.17117
|
|
235 12D-1 0.18709 -0.09494 0.00000 -0.09494 0.17117
|
|
236 12D+2 0.03378 -0.08129 -0.08129 -0.16257 0.00000
|
|
237 12D-2 0.18709 0.09494 -0.09494 0.00000 0.17117
|
|
238 13F 0 -0.00141 -0.00178 0.00178 0.00000 0.00103
|
|
239 13F+1 -0.00011 -0.00373 0.00434 0.00155 -0.00063
|
|
240 13F-1 -0.00018 0.00434 -0.00373 0.00155 0.00063
|
|
241 13F+2 -0.00123 0.00334 0.00334 0.00549 0.00000
|
|
242 13F-2 -0.00338 0.00000 0.00000 0.00000 0.00083
|
|
243 13F+3 -0.00187 -0.00064 0.00336 0.00345 0.00082
|
|
244 13F-3 -0.00023 -0.00336 0.00064 -0.00345 0.00082
|
|
245 14F 0 0.01642 0.01119 -0.01119 0.00000 -0.00428
|
|
246 14F+1 -0.00366 0.02346 -0.02885 -0.00976 0.00262
|
|
247 14F-1 0.00462 -0.02885 0.02346 -0.00976 -0.00262
|
|
248 14F+2 0.00809 -0.02101 -0.02101 -0.03650 0.00000
|
|
249 14F-2 0.03197 0.00000 0.00000 0.00000 0.00049
|
|
250 14F+3 0.01794 0.00402 -0.02235 -0.02171 -0.00338
|
|
251 14F-3 0.00597 0.02235 -0.00402 0.02171 -0.00338
|
|
252 15G 0 0.00078 -0.00022 0.00022 0.00000 -0.00105
|
|
253 15G+1 0.00028 -0.00001 -0.00007 -0.00014 -0.00005
|
|
254 15G-1 -0.00055 -0.00007 -0.00001 -0.00014 0.00005
|
|
255 15G+2 -0.00026 -0.00019 -0.00019 -0.00039 0.00000
|
|
256 15G-2 0.00073 -0.00029 0.00029 0.00000 -0.00013
|
|
257 15G+3 0.00074 0.00000 -0.00029 -0.00026 -0.00012
|
|
258 15G-3 0.00057 0.00029 0.00000 0.00026 -0.00012
|
|
259 15G+4 0.00047 0.00026 -0.00026 0.00000 -0.00089
|
|
260 15G-4 -0.00031 -0.00003 -0.00003 -0.00001 0.00000
|
|
261 5 H 1S 0.00837 0.00000 0.00000 0.00000 0.00941
|
|
262 2S -0.02327 0.00000 0.00000 0.00000 0.16696
|
|
263 3S 0.06280 0.00000 0.00000 0.00000 -1.00424
|
|
264 4S 9.06459 0.00000 0.00000 0.00000 -10.90962
|
|
265 5S 0.13962 0.00000 0.00000 0.00000 -0.72838
|
|
266 6PX -0.00439 -0.00039 0.00000 0.00039 0.00373
|
|
267 6PY 0.00083 0.00000 -0.00039 0.00039 -0.00373
|
|
268 6PZ 0.00439 -0.00039 0.00039 0.00000 -0.00373
|
|
269 7PX 0.02939 -0.00229 0.00000 0.00229 -0.02519
|
|
270 7PY -0.00992 0.00000 -0.00229 0.00229 0.02519
|
|
271 7PZ -0.02939 -0.00229 0.00229 0.00000 0.02519
|
|
272 8PX -0.13543 -0.02607 0.00000 0.02607 0.20804
|
|
273 8PY 0.06908 0.00000 -0.02607 0.02607 -0.20804
|
|
274 8PZ 0.13543 -0.02607 0.02607 0.00000 -0.20804
|
|
275 9PX -1.12220 -0.43445 0.00000 0.43445 1.96863
|
|
276 9PY 1.64582 0.00000 -0.43445 0.43445 -1.96863
|
|
277 9PZ 1.12220 -0.43445 0.43445 0.00000 -1.96863
|
|
278 10D 0 -0.00037 -0.00069 0.00069 0.00000 0.00000
|
|
279 10D+1 -0.00054 0.00000 -0.00022 0.00022 0.00257
|
|
280 10D-1 0.00085 -0.00022 0.00000 0.00022 -0.00257
|
|
281 10D+2 -0.00064 0.00040 0.00040 -0.00079 0.00000
|
|
282 10D-2 -0.00085 -0.00022 0.00022 0.00000 0.00257
|
|
283 11D 0 0.00203 0.00836 -0.00836 0.00000 0.00000
|
|
284 11D+1 0.00619 0.00000 0.00544 -0.00544 -0.01207
|
|
285 11D-1 -0.00698 0.00544 0.00000 -0.00544 0.01207
|
|
286 11D+2 0.00352 -0.00483 -0.00483 0.00966 0.00000
|
|
287 11D-2 0.00698 0.00544 -0.00544 0.00000 -0.01207
|
|
288 12D 0 -0.01950 -0.14079 0.14079 0.00000 0.00000
|
|
289 12D+1 -0.15355 0.00000 -0.09494 0.09494 0.17117
|
|
290 12D-1 0.18709 -0.09494 0.00000 0.09494 -0.17117
|
|
291 12D+2 -0.03378 0.08129 0.08129 -0.16257 0.00000
|
|
292 12D-2 -0.18709 -0.09494 0.09494 0.00000 0.17117
|
|
293 13F 0 0.00141 0.00178 -0.00178 0.00000 0.00103
|
|
294 13F+1 -0.00011 -0.00373 0.00434 -0.00155 0.00063
|
|
295 13F-1 -0.00018 0.00434 -0.00373 -0.00155 -0.00063
|
|
296 13F+2 0.00123 -0.00334 -0.00334 0.00549 0.00000
|
|
297 13F-2 0.00338 0.00000 0.00000 0.00000 0.00083
|
|
298 13F+3 -0.00187 -0.00064 0.00336 -0.00345 -0.00082
|
|
299 13F-3 -0.00023 -0.00336 0.00064 0.00345 -0.00082
|
|
300 14F 0 -0.01642 -0.01119 0.01119 0.00000 -0.00428
|
|
301 14F+1 -0.00366 0.02346 -0.02885 0.00976 -0.00262
|
|
302 14F-1 0.00462 -0.02885 0.02346 0.00976 0.00262
|
|
303 14F+2 -0.00809 0.02101 0.02101 -0.03650 0.00000
|
|
304 14F-2 -0.03197 0.00000 0.00000 0.00000 0.00049
|
|
305 14F+3 0.01794 0.00402 -0.02235 0.02171 0.00338
|
|
306 14F-3 0.00597 0.02235 -0.00402 -0.02171 0.00338
|
|
307 15G 0 -0.00078 0.00022 -0.00022 0.00000 -0.00105
|
|
308 15G+1 0.00028 -0.00001 -0.00007 0.00014 0.00005
|
|
309 15G-1 -0.00055 -0.00007 -0.00001 0.00014 -0.00005
|
|
310 15G+2 0.00026 0.00019 0.00019 -0.00039 0.00000
|
|
311 15G-2 -0.00073 0.00029 -0.00029 0.00000 -0.00013
|
|
312 15G+3 0.00074 0.00000 -0.00029 0.00026 0.00012
|
|
313 15G-3 0.00057 0.00029 0.00000 -0.00026 0.00012
|
|
314 15G+4 -0.00047 -0.00026 0.00026 0.00000 -0.00089
|
|
315 15G-4 0.00031 0.00003 0.00003 -0.00001 0.00000
|
|
31 32 33 34 35
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.64990 0.64990 0.64990 0.74465 0.74465
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.07311 0.00000 0.00000 0.02566
|
|
9 8PY 0.00000 0.00000 0.07311 0.00000 0.00000
|
|
10 8PZ 0.07311 0.00000 0.00000 0.02566 0.00000
|
|
11 9PX 0.00000 -0.12821 0.00000 0.00000 -0.09697
|
|
12 9PY 0.00000 0.00000 -0.12821 0.00000 0.00000
|
|
13 9PZ -0.12821 0.00000 0.00000 -0.09697 0.00000
|
|
14 10PX 0.00000 -0.21365 0.00000 0.00000 -0.28625
|
|
15 10PY 0.00000 0.00000 -0.21365 0.00000 0.00000
|
|
16 10PZ -0.21365 0.00000 0.00000 -0.28625 0.00000
|
|
17 11PX 0.00000 0.24991 0.00000 0.00000 0.24027
|
|
18 11PY 0.00000 0.00000 0.24991 0.00000 0.00000
|
|
19 11PZ 0.24991 0.00000 0.00000 0.24027 0.00000
|
|
20 12PX 0.00000 -0.21857 0.00000 0.00000 14.23105
|
|
21 12PY 0.00000 0.00000 -0.21857 0.00000 0.00000
|
|
22 12PZ -0.21857 0.00000 0.00000 14.23105 0.00000
|
|
23 13PX 0.00000 -0.49970 0.00000 0.00000 1.25215
|
|
24 13PY 0.00000 0.00000 -0.49970 0.00000 0.00000
|
|
25 13PZ -0.49970 0.00000 0.00000 1.25215 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 -1.06366 0.00000 0.00000
|
|
28 14D-1 0.00000 -1.06366 0.00000 0.00000 6.07324
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 -1.06366 0.00000 0.00000 6.07324 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 1.13309 0.00000 0.00000
|
|
33 15D-1 0.00000 1.13309 0.00000 0.00000 1.10984
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 1.13309 0.00000 0.00000 1.10984 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.16185 0.00000 0.00000
|
|
38 16D-1 0.00000 -0.16185 0.00000 0.00000 -0.15925
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 -0.16185 0.00000 0.00000 -0.15925 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00278 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00278 0.00000 0.00000 -0.02034
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00278 0.00000 0.00000 -0.02034 0.00000
|
|
46 18F 0 1.21014 0.00000 0.00000 -1.94527 0.00000
|
|
47 18F+1 0.00000 -0.74106 0.00000 0.00000 1.19123
|
|
48 18F-1 0.00000 0.00000 -0.74106 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.95670 0.00000 0.00000 -1.53787
|
|
52 18F-3 0.00000 0.00000 -0.95670 0.00000 0.00000
|
|
53 19F 0 -0.83117 0.00000 0.00000 0.07989 0.00000
|
|
54 19F+1 0.00000 0.50899 0.00000 0.00000 -0.04892
|
|
55 19F-1 0.00000 0.00000 0.50899 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 -0.65710 0.00000 0.00000 0.06316
|
|
59 19F-3 0.00000 0.00000 0.65710 0.00000 0.00000
|
|
60 20F 0 0.10475 0.00000 0.00000 -0.09696 0.00000
|
|
61 20F+1 0.00000 -0.06414 0.00000 0.00000 0.05937
|
|
62 20F-1 0.00000 0.00000 -0.06414 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.08281 0.00000 0.00000 -0.07665
|
|
66 20F-3 0.00000 0.00000 -0.08281 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.02031 0.00000 0.00000
|
|
69 21G-1 0.00000 -0.02031 0.00000 0.00000 -0.24572
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.05746 0.00000 0.00000 0.69501 0.00000
|
|
72 21G+3 0.00000 0.00000 -0.05375 0.00000 0.00000
|
|
73 21G-3 0.00000 0.05375 0.00000 0.00000 0.65012
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.01352 0.00000 0.00000
|
|
78 22G-1 0.00000 -0.01352 0.00000 0.00000 -0.01686
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.03825 0.00000 0.00000 0.04770 0.00000
|
|
81 22G+3 0.00000 0.00000 -0.03578 0.00000 0.00000
|
|
82 22G-3 0.00000 0.03578 0.00000 0.00000 0.04462
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.02197 0.00000 0.00000 -0.10505 0.00000
|
|
86 23H+1 0.00000 -0.04239 0.00000 0.00000 -0.07597
|
|
87 23H-1 0.00000 0.00000 -0.04239 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 -0.08513 0.00000 0.00000 0.02005
|
|
91 23H-3 0.00000 0.00000 0.08513 0.00000 0.00000
|
|
92 23H+4 -0.09257 0.00000 0.00000 -0.04385 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 -0.00288 0.00000 0.00000 -0.08236
|
|
95 23H-5 0.00000 0.00000 -0.00288 0.00000 0.00000
|
|
96 2 H 1S -0.01120 -0.01120 -0.01120 -0.01272 -0.01272
|
|
97 2S 0.11737 0.11737 0.11737 0.10081 0.10081
|
|
98 3S -0.80185 -0.80185 -0.80185 -0.70815 -0.70815
|
|
99 4S 1.42487 1.42487 1.42487 -7.56717 -7.56717
|
|
100 5S -0.63774 -0.63774 -0.63774 -1.23258 -1.23258
|
|
101 6PX 0.00124 0.00009 0.00124 0.00038 -0.00090
|
|
102 6PY 0.00124 0.00124 0.00009 0.00038 0.00038
|
|
103 6PZ 0.00009 0.00124 0.00124 -0.00090 0.00038
|
|
104 7PX -0.00829 0.00029 -0.00829 -0.00364 0.00365
|
|
105 7PY -0.00829 -0.00829 0.00029 -0.00364 -0.00364
|
|
106 7PZ 0.00029 -0.00829 -0.00829 0.00365 -0.00364
|
|
107 8PX 0.12723 0.12840 0.12723 0.10931 0.03388
|
|
108 8PY 0.12723 0.12723 0.12840 0.10931 0.10931
|
|
109 8PZ 0.12840 0.12723 0.12723 0.03388 0.10931
|
|
110 9PX 0.20365 0.43199 0.20365 1.56731 0.84755
|
|
111 9PY 0.20365 0.20365 0.43199 1.56731 1.56731
|
|
112 9PZ 0.43199 0.20365 0.20365 0.84755 1.56731
|
|
113 10D 0 0.00050 -0.00025 -0.00025 0.00248 -0.00124
|
|
114 10D+1 0.00294 0.00294 0.00078 0.00185 0.00185
|
|
115 10D-1 0.00294 0.00078 0.00294 0.00185 0.00171
|
|
116 10D+2 0.00000 0.00044 -0.00044 0.00000 0.00214
|
|
117 10D-2 0.00078 0.00294 0.00294 0.00171 0.00185
|
|
118 11D 0 0.00148 -0.00074 -0.00074 -0.01786 0.00893
|
|
119 11D+1 -0.01630 -0.01630 -0.00833 -0.00988 -0.00988
|
|
120 11D-1 -0.01630 -0.00833 -0.01630 -0.00988 -0.00492
|
|
121 11D+2 0.00000 0.00128 -0.00128 0.00000 -0.01547
|
|
122 11D-2 -0.00833 -0.01630 -0.01630 -0.00492 -0.00988
|
|
123 12D 0 -0.07920 0.03960 0.03960 0.20106 -0.10053
|
|
124 12D+1 -0.07326 -0.07326 -0.03335 -0.06179 -0.06179
|
|
125 12D-1 -0.07326 -0.03335 -0.07326 -0.06179 -0.20390
|
|
126 12D+2 0.00000 -0.06859 0.06859 0.00000 0.17412
|
|
127 12D-2 -0.03335 -0.07326 -0.07326 -0.20390 -0.06179
|
|
128 13F 0 -0.00146 0.00044 0.00044 0.00259 0.00015
|
|
129 13F+1 -0.00271 0.00090 0.00217 0.00235 -0.00158
|
|
130 13F-1 -0.00271 0.00217 0.00090 0.00235 -0.00253
|
|
131 13F+2 0.00000 -0.00308 0.00308 0.00000 0.00308
|
|
132 13F-2 0.00115 0.00115 0.00115 -0.00102 -0.00102
|
|
133 13F+3 -0.00154 -0.00116 0.00224 0.00201 0.00205
|
|
134 13F-3 0.00154 -0.00224 0.00116 -0.00201 0.00177
|
|
135 14F 0 0.00495 -0.01025 -0.01025 -0.02524 -0.00735
|
|
136 14F+1 0.02227 -0.00303 -0.00971 -0.01710 0.01546
|
|
137 14F-1 0.02227 -0.00971 -0.00303 -0.01710 0.02610
|
|
138 14F+2 0.00000 0.02022 -0.02022 0.00000 -0.02733
|
|
139 14F-2 0.00634 0.00634 0.00634 0.02219 0.02219
|
|
140 14F+3 0.00428 0.00391 -0.02049 -0.02254 -0.01996
|
|
141 14F-3 -0.00428 0.02049 -0.00391 0.02254 -0.01093
|
|
142 15G 0 0.00021 0.00055 0.00055 -0.00016 0.00118
|
|
143 15G+1 -0.00017 0.00040 0.00008 0.00106 0.00020
|
|
144 15G-1 -0.00017 0.00008 0.00040 0.00106 0.00006
|
|
145 15G+2 0.00000 0.00031 -0.00031 0.00000 0.00121
|
|
146 15G-2 -0.00024 -0.00032 -0.00032 -0.00018 -0.00178
|
|
147 15G+3 0.00040 0.00019 0.00022 0.00151 0.00183
|
|
148 15G-3 -0.00040 -0.00022 -0.00019 -0.00151 -0.00017
|
|
149 15G+4 0.00064 0.00023 0.00023 0.00169 0.00009
|
|
150 15G-4 0.00000 -0.00031 0.00031 0.00000 0.00046
|
|
151 3 H 1S -0.01120 0.01120 0.01120 -0.01272 0.01272
|
|
152 2S 0.11737 -0.11737 -0.11737 0.10081 -0.10081
|
|
153 3S -0.80185 0.80185 0.80185 -0.70815 0.70815
|
|
154 4S 1.42487 -1.42487 -1.42487 -7.56717 7.56717
|
|
155 5S -0.63774 0.63774 0.63774 -1.23258 1.23258
|
|
156 6PX -0.00124 0.00009 0.00124 -0.00038 -0.00090
|
|
157 6PY -0.00124 0.00124 0.00009 -0.00038 0.00038
|
|
158 6PZ 0.00009 -0.00124 -0.00124 -0.00090 -0.00038
|
|
159 7PX 0.00829 0.00029 -0.00829 0.00364 0.00365
|
|
160 7PY 0.00829 -0.00829 0.00029 0.00364 -0.00364
|
|
161 7PZ 0.00029 0.00829 0.00829 0.00365 0.00364
|
|
162 8PX -0.12723 0.12840 0.12723 -0.10931 0.03388
|
|
163 8PY -0.12723 0.12723 0.12840 -0.10931 0.10931
|
|
164 8PZ 0.12840 -0.12723 -0.12723 0.03388 -0.10931
|
|
165 9PX -0.20365 0.43199 0.20365 -1.56731 0.84755
|
|
166 9PY -0.20365 0.20365 0.43199 -1.56731 1.56731
|
|
167 9PZ 0.43199 -0.20365 -0.20365 0.84755 -1.56731
|
|
168 10D 0 0.00050 0.00025 0.00025 0.00248 0.00124
|
|
169 10D+1 -0.00294 0.00294 0.00078 -0.00185 0.00185
|
|
170 10D-1 -0.00294 0.00078 0.00294 -0.00185 0.00171
|
|
171 10D+2 0.00000 -0.00044 0.00044 0.00000 -0.00214
|
|
172 10D-2 0.00078 -0.00294 -0.00294 0.00171 -0.00185
|
|
173 11D 0 0.00148 0.00074 0.00074 -0.01786 -0.00893
|
|
174 11D+1 0.01630 -0.01630 -0.00833 0.00988 -0.00988
|
|
175 11D-1 0.01630 -0.00833 -0.01630 0.00988 -0.00492
|
|
176 11D+2 0.00000 -0.00128 0.00128 0.00000 0.01547
|
|
177 11D-2 -0.00833 0.01630 0.01630 -0.00492 0.00988
|
|
178 12D 0 -0.07920 -0.03960 -0.03960 0.20106 0.10053
|
|
179 12D+1 0.07326 -0.07326 -0.03335 0.06179 -0.06179
|
|
180 12D-1 0.07326 -0.03335 -0.07326 0.06179 -0.20390
|
|
181 12D+2 0.00000 0.06859 -0.06859 0.00000 -0.17412
|
|
182 12D-2 -0.03335 0.07326 0.07326 -0.20390 0.06179
|
|
183 13F 0 -0.00146 -0.00044 -0.00044 0.00259 -0.00015
|
|
184 13F+1 0.00271 0.00090 0.00217 -0.00235 -0.00158
|
|
185 13F-1 0.00271 0.00217 0.00090 -0.00235 -0.00253
|
|
186 13F+2 0.00000 0.00308 -0.00308 0.00000 -0.00308
|
|
187 13F-2 0.00115 -0.00115 -0.00115 -0.00102 0.00102
|
|
188 13F+3 0.00154 -0.00116 0.00224 -0.00201 0.00205
|
|
189 13F-3 -0.00154 -0.00224 0.00116 0.00201 0.00177
|
|
190 14F 0 0.00495 0.01025 0.01025 -0.02524 0.00735
|
|
191 14F+1 -0.02227 -0.00303 -0.00971 0.01710 0.01546
|
|
192 14F-1 -0.02227 -0.00971 -0.00303 0.01710 0.02610
|
|
193 14F+2 0.00000 -0.02022 0.02022 0.00000 0.02733
|
|
194 14F-2 0.00634 -0.00634 -0.00634 0.02219 -0.02219
|
|
195 14F+3 -0.00428 0.00391 -0.02049 0.02254 -0.01996
|
|
196 14F-3 0.00428 0.02049 -0.00391 -0.02254 -0.01093
|
|
197 15G 0 0.00021 -0.00055 -0.00055 -0.00016 -0.00118
|
|
198 15G+1 0.00017 0.00040 0.00008 -0.00106 0.00020
|
|
199 15G-1 0.00017 0.00008 0.00040 -0.00106 0.00006
|
|
200 15G+2 0.00000 -0.00031 0.00031 0.00000 -0.00121
|
|
201 15G-2 -0.00024 0.00032 0.00032 -0.00018 0.00178
|
|
202 15G+3 -0.00040 0.00019 0.00022 -0.00151 0.00183
|
|
203 15G-3 0.00040 -0.00022 -0.00019 0.00151 -0.00017
|
|
204 15G+4 0.00064 -0.00023 -0.00023 0.00169 -0.00009
|
|
205 15G-4 0.00000 0.00031 -0.00031 0.00000 -0.00046
|
|
206 4 H 1S 0.01120 0.01120 -0.01120 0.01272 0.01272
|
|
207 2S -0.11737 -0.11737 0.11737 -0.10081 -0.10081
|
|
208 3S 0.80185 0.80185 -0.80185 0.70815 0.70815
|
|
209 4S -1.42487 -1.42487 1.42487 7.56717 7.56717
|
|
210 5S 0.63774 0.63774 -0.63774 1.23258 1.23258
|
|
211 6PX 0.00124 0.00009 -0.00124 0.00038 -0.00090
|
|
212 6PY -0.00124 -0.00124 0.00009 -0.00038 -0.00038
|
|
213 6PZ 0.00009 0.00124 -0.00124 -0.00090 0.00038
|
|
214 7PX -0.00829 0.00029 0.00829 -0.00364 0.00365
|
|
215 7PY 0.00829 0.00829 0.00029 0.00364 0.00364
|
|
216 7PZ 0.00029 -0.00829 0.00829 0.00365 -0.00364
|
|
217 8PX 0.12723 0.12840 -0.12723 0.10931 0.03388
|
|
218 8PY -0.12723 -0.12723 0.12840 -0.10931 -0.10931
|
|
219 8PZ 0.12840 0.12723 -0.12723 0.03388 0.10931
|
|
220 9PX 0.20365 0.43199 -0.20365 1.56731 0.84755
|
|
221 9PY -0.20365 -0.20365 0.43199 -1.56731 -1.56731
|
|
222 9PZ 0.43199 0.20365 -0.20365 0.84755 1.56731
|
|
223 10D 0 -0.00050 0.00025 -0.00025 -0.00248 0.00124
|
|
224 10D+1 -0.00294 -0.00294 0.00078 -0.00185 -0.00185
|
|
225 10D-1 0.00294 0.00078 -0.00294 0.00185 0.00171
|
|
226 10D+2 0.00000 -0.00044 -0.00044 0.00000 -0.00214
|
|
227 10D-2 0.00078 0.00294 -0.00294 0.00171 0.00185
|
|
228 11D 0 -0.00148 0.00074 -0.00074 0.01786 -0.00893
|
|
229 11D+1 0.01630 0.01630 -0.00833 0.00988 0.00988
|
|
230 11D-1 -0.01630 -0.00833 0.01630 -0.00988 -0.00492
|
|
231 11D+2 0.00000 -0.00128 -0.00128 0.00000 0.01547
|
|
232 11D-2 -0.00833 -0.01630 0.01630 -0.00492 -0.00988
|
|
233 12D 0 0.07920 -0.03960 0.03960 -0.20106 0.10053
|
|
234 12D+1 0.07326 0.07326 -0.03335 0.06179 0.06179
|
|
235 12D-1 -0.07326 -0.03335 0.07326 -0.06179 -0.20390
|
|
236 12D+2 0.00000 0.06859 0.06859 0.00000 -0.17412
|
|
237 12D-2 -0.03335 -0.07326 0.07326 -0.20390 -0.06179
|
|
238 13F 0 -0.00146 0.00044 -0.00044 0.00259 0.00015
|
|
239 13F+1 -0.00271 0.00090 -0.00217 0.00235 -0.00158
|
|
240 13F-1 0.00271 -0.00217 0.00090 -0.00235 0.00253
|
|
241 13F+2 0.00000 -0.00308 -0.00308 0.00000 0.00308
|
|
242 13F-2 -0.00115 -0.00115 0.00115 0.00102 0.00102
|
|
243 13F+3 -0.00154 -0.00116 -0.00224 0.00201 0.00205
|
|
244 13F-3 -0.00154 0.00224 0.00116 0.00201 -0.00177
|
|
245 14F 0 0.00495 -0.01025 0.01025 -0.02524 -0.00735
|
|
246 14F+1 0.02227 -0.00303 0.00971 -0.01710 0.01546
|
|
247 14F-1 -0.02227 0.00971 -0.00303 0.01710 -0.02610
|
|
248 14F+2 0.00000 0.02022 0.02022 0.00000 -0.02733
|
|
249 14F-2 -0.00634 -0.00634 0.00634 -0.02219 -0.02219
|
|
250 14F+3 0.00428 0.00391 0.02049 -0.02254 -0.01996
|
|
251 14F-3 0.00428 -0.02049 -0.00391 -0.02254 0.01093
|
|
252 15G 0 -0.00021 -0.00055 0.00055 0.00016 -0.00118
|
|
253 15G+1 0.00017 -0.00040 0.00008 -0.00106 -0.00020
|
|
254 15G-1 -0.00017 0.00008 -0.00040 0.00106 0.00006
|
|
255 15G+2 0.00000 -0.00031 -0.00031 0.00000 -0.00121
|
|
256 15G-2 -0.00024 -0.00032 0.00032 -0.00018 -0.00178
|
|
257 15G+3 -0.00040 -0.00019 0.00022 -0.00151 -0.00183
|
|
258 15G-3 -0.00040 -0.00022 0.00019 -0.00151 -0.00017
|
|
259 15G+4 -0.00064 -0.00023 0.00023 -0.00169 -0.00009
|
|
260 15G-4 0.00000 -0.00031 -0.00031 0.00000 0.00046
|
|
261 5 H 1S 0.01120 -0.01120 0.01120 0.01272 -0.01272
|
|
262 2S -0.11737 0.11737 -0.11737 -0.10081 0.10081
|
|
263 3S 0.80185 -0.80185 0.80185 0.70815 -0.70815
|
|
264 4S -1.42487 1.42487 -1.42487 7.56717 -7.56717
|
|
265 5S 0.63774 -0.63774 0.63774 1.23258 -1.23258
|
|
266 6PX -0.00124 0.00009 -0.00124 -0.00038 -0.00090
|
|
267 6PY 0.00124 -0.00124 0.00009 0.00038 -0.00038
|
|
268 6PZ 0.00009 -0.00124 0.00124 -0.00090 -0.00038
|
|
269 7PX 0.00829 0.00029 0.00829 0.00364 0.00365
|
|
270 7PY -0.00829 0.00829 0.00029 -0.00364 0.00364
|
|
271 7PZ 0.00029 0.00829 -0.00829 0.00365 0.00364
|
|
272 8PX -0.12723 0.12840 -0.12723 -0.10931 0.03388
|
|
273 8PY 0.12723 -0.12723 0.12840 0.10931 -0.10931
|
|
274 8PZ 0.12840 -0.12723 0.12723 0.03388 -0.10931
|
|
275 9PX -0.20365 0.43199 -0.20365 -1.56731 0.84755
|
|
276 9PY 0.20365 -0.20365 0.43199 1.56731 -1.56731
|
|
277 9PZ 0.43199 -0.20365 0.20365 0.84755 -1.56731
|
|
278 10D 0 -0.00050 -0.00025 0.00025 -0.00248 -0.00124
|
|
279 10D+1 0.00294 -0.00294 0.00078 0.00185 -0.00185
|
|
280 10D-1 -0.00294 0.00078 -0.00294 -0.00185 0.00171
|
|
281 10D+2 0.00000 0.00044 0.00044 0.00000 0.00214
|
|
282 10D-2 0.00078 -0.00294 0.00294 0.00171 -0.00185
|
|
283 11D 0 -0.00148 -0.00074 0.00074 0.01786 0.00893
|
|
284 11D+1 -0.01630 0.01630 -0.00833 -0.00988 0.00988
|
|
285 11D-1 0.01630 -0.00833 0.01630 0.00988 -0.00492
|
|
286 11D+2 0.00000 0.00128 0.00128 0.00000 -0.01547
|
|
287 11D-2 -0.00833 0.01630 -0.01630 -0.00492 0.00988
|
|
288 12D 0 0.07920 0.03960 -0.03960 -0.20106 -0.10053
|
|
289 12D+1 -0.07326 0.07326 -0.03335 -0.06179 0.06179
|
|
290 12D-1 0.07326 -0.03335 0.07326 0.06179 -0.20390
|
|
291 12D+2 0.00000 -0.06859 -0.06859 0.00000 0.17412
|
|
292 12D-2 -0.03335 0.07326 -0.07326 -0.20390 0.06179
|
|
293 13F 0 -0.00146 -0.00044 0.00044 0.00259 -0.00015
|
|
294 13F+1 0.00271 0.00090 -0.00217 -0.00235 -0.00158
|
|
295 13F-1 -0.00271 -0.00217 0.00090 0.00235 0.00253
|
|
296 13F+2 0.00000 0.00308 0.00308 0.00000 -0.00308
|
|
297 13F-2 -0.00115 0.00115 -0.00115 0.00102 -0.00102
|
|
298 13F+3 0.00154 -0.00116 -0.00224 -0.00201 0.00205
|
|
299 13F-3 0.00154 0.00224 0.00116 -0.00201 -0.00177
|
|
300 14F 0 0.00495 0.01025 -0.01025 -0.02524 0.00735
|
|
301 14F+1 -0.02227 -0.00303 0.00971 0.01710 0.01546
|
|
302 14F-1 0.02227 0.00971 -0.00303 -0.01710 -0.02610
|
|
303 14F+2 0.00000 -0.02022 -0.02022 0.00000 0.02733
|
|
304 14F-2 -0.00634 0.00634 -0.00634 -0.02219 0.02219
|
|
305 14F+3 -0.00428 0.00391 0.02049 0.02254 -0.01996
|
|
306 14F-3 -0.00428 -0.02049 -0.00391 0.02254 0.01093
|
|
307 15G 0 -0.00021 0.00055 -0.00055 0.00016 0.00118
|
|
308 15G+1 -0.00017 -0.00040 0.00008 0.00106 -0.00020
|
|
309 15G-1 0.00017 0.00008 -0.00040 -0.00106 0.00006
|
|
310 15G+2 0.00000 0.00031 0.00031 0.00000 0.00121
|
|
311 15G-2 -0.00024 0.00032 -0.00032 -0.00018 0.00178
|
|
312 15G+3 0.00040 -0.00019 0.00022 0.00151 -0.00183
|
|
313 15G-3 0.00040 -0.00022 0.00019 0.00151 -0.00017
|
|
314 15G+4 -0.00064 0.00023 -0.00023 -0.00169 0.00009
|
|
315 15G-4 0.00000 0.00031 0.00031 0.00000 -0.00046
|
|
36 37 38 39 40
|
|
(T2)--V (E)--V (E)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 0.74465 0.76809 0.76809 0.81782 0.81782
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.02566 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY -0.09697 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY -0.28625 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.24027 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 14.23105 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 1.25215 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 2.58959 0.76660 0.00000 0.00000
|
|
27 14D+1 6.07324 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 -0.76660 2.58959 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 -0.16698 -0.04943 0.00000 0.00000
|
|
32 15D+1 1.10984 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.04943 -0.16698 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 -0.06665 -0.01973 0.00000 0.00000
|
|
37 16D+1 -0.15925 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.01973 -0.06665 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.06292 -0.01863 0.00000 0.00000
|
|
42 17D+1 -0.02034 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.01863 -0.06292 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 2.73776 0.00000
|
|
48 18F-1 1.19123 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 3.46302
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 2.12066 0.00000
|
|
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|
|
301 14F+1 -0.02610 -0.01874 -0.00369 -0.03199 0.02403
|
|
302 14F-1 0.01546 0.01773 0.00711 0.01951 0.02403
|
|
303 14F+2 0.02733 -0.00559 0.01889 0.02753 -0.04046
|
|
304 14F-2 -0.02219 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 -0.01093 0.00204 -0.01857 -0.02478 0.01394
|
|
306 14F-3 0.01996 -0.00840 0.01669 -0.01978 -0.01394
|
|
307 15G 0 -0.00118 -0.00046 -0.00014 -0.00080 0.00000
|
|
308 15G+1 0.00006 -0.00105 -0.00016 0.00043 0.00085
|
|
309 15G-1 -0.00020 0.00097 0.00044 -0.00046 0.00085
|
|
310 15G+2 0.00121 -0.00021 0.00072 0.00071 -0.00143
|
|
311 15G-2 -0.00178 -0.00109 -0.00032 -0.00059 0.00000
|
|
312 15G+3 0.00017 0.00011 -0.00112 -0.00080 0.00031
|
|
313 15G-3 0.00183 -0.00052 0.00100 -0.00018 -0.00031
|
|
314 15G+4 -0.00009 0.00055 0.00016 0.00094 0.00000
|
|
315 15G-4 -0.00046 0.00030 -0.00101 0.00068 -0.00050
|
|
41 42 43 44 45
|
|
(T1)--V (T2)--V (T2)--V (T2)--V (A1)--V
|
|
Eigenvalues -- 0.81782 0.84734 0.84734 0.84734 0.92195
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.02084
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.02690
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.32885
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.41145
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.24325
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 22.02892
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 -1.32298
|
|
8 8PX 0.00000 0.00000 0.00000 -0.04548 0.00000
|
|
9 8PY 0.00000 0.00000 -0.04548 0.00000 0.00000
|
|
10 8PZ 0.00000 -0.04548 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.09011 0.00000
|
|
12 9PY 0.00000 0.00000 0.09011 0.00000 0.00000
|
|
13 9PZ 0.00000 0.09011 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.15248 0.00000
|
|
15 10PY 0.00000 0.00000 0.15248 0.00000 0.00000
|
|
16 10PZ 0.00000 0.15248 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.48782 0.00000
|
|
18 11PY 0.00000 0.00000 0.48782 0.00000 0.00000
|
|
19 11PZ 0.00000 0.48782 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 1.15395 0.00000
|
|
21 12PY 0.00000 0.00000 1.15395 0.00000 0.00000
|
|
22 12PZ 0.00000 1.15395 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 2.00700 0.00000
|
|
24 13PY 0.00000 0.00000 2.00700 0.00000 0.00000
|
|
25 13PZ 0.00000 2.00700 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 4.46901 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 4.46901 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 4.46901 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 -0.38235 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 -0.38235 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 -0.38235 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.01192 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.01192 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.01192 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.05161 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.05161 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 -0.05161 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 -1.69279 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 1.03662 0.00000
|
|
48 18F-1 2.73776 0.00000 1.03662 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 -1.16604
|
|
51 18F+3 0.00000 0.00000 0.00000 -1.33826 0.00000
|
|
52 18F-3 -2.12066 0.00000 1.33826 0.00000 0.00000
|
|
53 19F 0 0.00000 0.20115 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 -0.12318 0.00000
|
|
55 19F-1 0.52712 0.00000 -0.12318 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.74272
|
|
58 19F+3 0.00000 0.00000 0.00000 0.15902 0.00000
|
|
59 19F-3 -0.40831 0.00000 -0.15902 0.00000 0.00000
|
|
60 20F 0 0.00000 -0.05487 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.03360 0.00000
|
|
62 20F-1 0.00560 0.00000 0.03360 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.23767
|
|
65 20F+3 0.00000 0.00000 0.00000 -0.04338 0.00000
|
|
66 20F-3 -0.00434 0.00000 0.04338 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.30986
|
|
68 21G+1 0.85306 0.00000 0.20368 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.20368 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 -0.57611 0.00000 0.00000 0.00000
|
|
72 21G+3 -0.32243 0.00000 0.53890 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 -0.53890 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.26188
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 -0.09072
|
|
77 22G+1 -0.03733 0.00000 0.01642 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.01642 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 -0.04644 0.00000 0.00000 0.00000
|
|
81 22G+3 0.01411 0.00000 0.04344 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 -0.04344 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 -0.07667
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.10561 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.08234 0.00000
|
|
87 23H-1 0.02963 0.00000 0.08234 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.01188 0.00000
|
|
91 23H-3 0.01372 0.00000 0.01188 0.00000 0.00000
|
|
92 23H+4 0.00000 0.05449 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.08486 0.00000
|
|
95 23H-5 -0.03067 0.00000 0.08486 0.00000 0.00000
|
|
96 2 H 1S 0.00000 -0.00032 -0.00032 -0.00032 0.01956
|
|
97 2S 0.00000 -0.01476 -0.01476 -0.01476 -0.01875
|
|
98 3S 0.00000 0.53739 0.53739 0.53739 1.58648
|
|
99 4S 0.00000 -3.06006 -3.06006 -3.06006 -7.72039
|
|
100 5S 0.00000 -1.27044 -1.27044 -1.27044 0.73332
|
|
101 6PX 0.00070 -0.00210 -0.00210 -0.00529 0.00340
|
|
102 6PY 0.00000 -0.00210 -0.00529 -0.00210 0.00340
|
|
103 6PZ -0.00070 -0.00529 -0.00210 -0.00210 0.00340
|
|
104 7PX -0.00256 0.01691 0.01691 0.03720 -0.01728
|
|
105 7PY 0.00000 0.01691 0.03720 0.01691 -0.01728
|
|
106 7PZ 0.00256 0.03720 0.01691 0.01691 -0.01728
|
|
107 8PX 0.01298 -0.16181 -0.16181 -0.21076 -0.04628
|
|
108 8PY 0.00000 -0.16181 -0.21076 -0.16181 -0.04628
|
|
109 8PZ -0.01298 -0.21076 -0.16181 -0.16181 -0.04628
|
|
110 9PX 1.75659 0.00959 0.00959 1.76778 2.34020
|
|
111 9PY 0.00000 0.00959 1.76778 0.00959 2.34020
|
|
112 9PZ -1.75659 1.76778 0.00959 0.00959 2.34020
|
|
113 10D 0 0.01000 -0.00574 0.00287 0.00287 0.00000
|
|
114 10D+1 0.00000 -0.00415 0.00019 -0.00415 -0.00851
|
|
115 10D-1 0.00486 -0.00415 -0.00415 0.00019 -0.00851
|
|
116 10D+2 -0.00578 0.00000 0.00497 -0.00497 0.00000
|
|
117 10D-2 -0.00486 0.00019 -0.00415 -0.00415 -0.00851
|
|
118 11D 0 -0.05522 0.02961 -0.01480 -0.01480 0.00000
|
|
119 11D+1 0.00000 0.02670 0.00184 0.02670 0.05707
|
|
120 11D-1 -0.02923 0.02670 0.02670 0.00184 0.05707
|
|
121 11D+2 0.03188 0.00000 -0.02564 0.02564 0.00000
|
|
122 11D-2 0.02923 0.00184 0.02670 0.02670 0.05707
|
|
123 12D 0 0.34110 -0.22650 0.11325 0.11325 0.00000
|
|
124 12D+1 0.00000 -0.08124 0.11308 -0.08124 -0.41568
|
|
125 12D-1 0.24284 -0.08124 -0.08124 0.11308 -0.41568
|
|
126 12D+2 -0.19694 0.00000 0.19616 -0.19616 0.00000
|
|
127 12D-2 -0.24284 0.11308 -0.08124 -0.08124 -0.41568
|
|
128 13F 0 -0.00042 -0.00070 0.00105 0.00105 0.00620
|
|
129 13F+1 0.00281 -0.00253 0.00124 0.00043 -0.00380
|
|
130 13F-1 0.00417 -0.00253 0.00043 0.00124 -0.00380
|
|
131 13F+2 -0.00388 0.00000 0.00238 -0.00238 0.00000
|
|
132 13F-2 0.00000 -0.00414 -0.00414 -0.00414 -0.00538
|
|
133 13F+3 0.00270 -0.00062 0.00229 -0.00055 0.00490
|
|
134 13F-3 -0.00323 0.00062 0.00055 -0.00229 -0.00490
|
|
135 14F 0 0.00369 0.01244 -0.00463 -0.00463 -0.04659
|
|
136 14F+1 -0.01951 0.02127 -0.01560 -0.00762 0.02853
|
|
137 14F-1 -0.03199 0.02127 -0.00762 -0.01560 0.02853
|
|
138 14F+2 0.02753 0.00000 -0.02332 0.02332 0.00000
|
|
139 14F-2 0.00000 0.01213 0.01213 0.01213 0.05524
|
|
140 14F+3 -0.01978 0.01062 -0.01794 0.00983 -0.03683
|
|
141 14F-3 0.02478 -0.01062 -0.00983 0.01794 0.03683
|
|
142 15G 0 -0.00080 0.00070 -0.00053 -0.00053 0.00309
|
|
143 15G+1 -0.00046 -0.00127 0.00036 0.00051 0.00090
|
|
144 15G-1 -0.00043 -0.00127 0.00051 0.00036 0.00090
|
|
145 15G+2 -0.00071 0.00000 0.00110 -0.00110 0.00000
|
|
146 15G-2 0.00059 -0.00102 0.00107 0.00107 -0.00256
|
|
147 15G+3 0.00018 -0.00067 0.00095 -0.00134 0.00239
|
|
148 15G-3 -0.00080 0.00067 0.00134 -0.00095 -0.00239
|
|
149 15G+4 0.00094 -0.00108 0.00038 0.00038 0.00261
|
|
150 15G-4 0.00068 0.00000 0.00096 -0.00096 0.00000
|
|
151 3 H 1S 0.00000 -0.00032 0.00032 0.00032 0.01956
|
|
152 2S 0.00000 -0.01476 0.01476 0.01476 -0.01875
|
|
153 3S 0.00000 0.53739 -0.53739 -0.53739 1.58648
|
|
154 4S 0.00000 -3.06006 3.06006 3.06006 -7.72039
|
|
155 5S 0.00000 -1.27044 1.27044 1.27044 0.73332
|
|
156 6PX 0.00070 0.00210 -0.00210 -0.00529 -0.00340
|
|
157 6PY 0.00000 0.00210 -0.00529 -0.00210 -0.00340
|
|
158 6PZ 0.00070 -0.00529 0.00210 0.00210 0.00340
|
|
159 7PX -0.00256 -0.01691 0.01691 0.03720 0.01728
|
|
160 7PY 0.00000 -0.01691 0.03720 0.01691 0.01728
|
|
161 7PZ -0.00256 0.03720 -0.01691 -0.01691 -0.01728
|
|
162 8PX 0.01298 0.16181 -0.16181 -0.21076 0.04628
|
|
163 8PY 0.00000 0.16181 -0.21076 -0.16181 0.04628
|
|
164 8PZ 0.01298 -0.21076 0.16181 0.16181 -0.04628
|
|
165 9PX 1.75659 -0.00959 0.00959 1.76778 -2.34020
|
|
166 9PY 0.00000 -0.00959 1.76778 0.00959 -2.34020
|
|
167 9PZ 1.75659 1.76778 -0.00959 -0.00959 2.34020
|
|
168 10D 0 -0.01000 -0.00574 -0.00287 -0.00287 0.00000
|
|
169 10D+1 0.00000 0.00415 0.00019 -0.00415 0.00851
|
|
170 10D-1 0.00486 0.00415 -0.00415 0.00019 0.00851
|
|
171 10D+2 0.00578 0.00000 -0.00497 0.00497 0.00000
|
|
172 10D-2 0.00486 0.00019 0.00415 0.00415 -0.00851
|
|
173 11D 0 0.05522 0.02961 0.01480 0.01480 0.00000
|
|
174 11D+1 0.00000 -0.02670 0.00184 0.02670 -0.05707
|
|
175 11D-1 -0.02923 -0.02670 0.02670 0.00184 -0.05707
|
|
176 11D+2 -0.03188 0.00000 0.02564 -0.02564 0.00000
|
|
177 11D-2 -0.02923 0.00184 -0.02670 -0.02670 0.05707
|
|
178 12D 0 -0.34110 -0.22650 -0.11325 -0.11325 0.00000
|
|
179 12D+1 0.00000 0.08124 0.11308 -0.08124 0.41568
|
|
180 12D-1 0.24284 0.08124 -0.08124 0.11308 0.41568
|
|
181 12D+2 0.19694 0.00000 -0.19616 0.19616 0.00000
|
|
182 12D-2 0.24284 0.11308 0.08124 0.08124 -0.41568
|
|
183 13F 0 0.00042 -0.00070 -0.00105 -0.00105 0.00620
|
|
184 13F+1 0.00281 0.00253 0.00124 0.00043 0.00380
|
|
185 13F-1 0.00417 0.00253 0.00043 0.00124 0.00380
|
|
186 13F+2 0.00388 0.00000 -0.00238 0.00238 0.00000
|
|
187 13F-2 0.00000 -0.00414 0.00414 0.00414 -0.00538
|
|
188 13F+3 0.00270 0.00062 0.00229 -0.00055 -0.00490
|
|
189 13F-3 -0.00323 -0.00062 0.00055 -0.00229 0.00490
|
|
190 14F 0 -0.00369 0.01244 0.00463 0.00463 -0.04659
|
|
191 14F+1 -0.01951 -0.02127 -0.01560 -0.00762 -0.02853
|
|
192 14F-1 -0.03199 -0.02127 -0.00762 -0.01560 -0.02853
|
|
193 14F+2 -0.02753 0.00000 0.02332 -0.02332 0.00000
|
|
194 14F-2 0.00000 0.01213 -0.01213 -0.01213 0.05524
|
|
195 14F+3 -0.01978 -0.01062 -0.01794 0.00983 0.03683
|
|
196 14F-3 0.02478 0.01062 -0.00983 0.01794 -0.03683
|
|
197 15G 0 0.00080 0.00070 0.00053 0.00053 0.00309
|
|
198 15G+1 -0.00046 0.00127 0.00036 0.00051 -0.00090
|
|
199 15G-1 -0.00043 0.00127 0.00051 0.00036 -0.00090
|
|
200 15G+2 0.00071 0.00000 -0.00110 0.00110 0.00000
|
|
201 15G-2 -0.00059 -0.00102 -0.00107 -0.00107 -0.00256
|
|
202 15G+3 0.00018 0.00067 0.00095 -0.00134 -0.00239
|
|
203 15G-3 -0.00080 -0.00067 0.00134 -0.00095 0.00239
|
|
204 15G+4 -0.00094 -0.00108 -0.00038 -0.00038 0.00261
|
|
205 15G-4 -0.00068 0.00000 -0.00096 0.00096 0.00000
|
|
206 4 H 1S 0.00000 0.00032 -0.00032 0.00032 0.01956
|
|
207 2S 0.00000 0.01476 -0.01476 0.01476 -0.01875
|
|
208 3S 0.00000 -0.53739 0.53739 -0.53739 1.58648
|
|
209 4S 0.00000 3.06006 -3.06006 3.06006 -7.72039
|
|
210 5S 0.00000 1.27044 -1.27044 1.27044 0.73332
|
|
211 6PX -0.00070 -0.00210 0.00210 -0.00529 -0.00340
|
|
212 6PY 0.00000 0.00210 -0.00529 0.00210 0.00340
|
|
213 6PZ 0.00070 -0.00529 0.00210 -0.00210 -0.00340
|
|
214 7PX 0.00256 0.01691 -0.01691 0.03720 0.01728
|
|
215 7PY 0.00000 -0.01691 0.03720 -0.01691 -0.01728
|
|
216 7PZ -0.00256 0.03720 -0.01691 0.01691 0.01728
|
|
217 8PX -0.01298 -0.16181 0.16181 -0.21076 0.04628
|
|
218 8PY 0.00000 0.16181 -0.21076 0.16181 -0.04628
|
|
219 8PZ 0.01298 -0.21076 0.16181 -0.16181 0.04628
|
|
220 9PX -1.75659 0.00959 -0.00959 1.76778 -2.34020
|
|
221 9PY 0.00000 -0.00959 1.76778 -0.00959 2.34020
|
|
222 9PZ 1.75659 1.76778 -0.00959 0.00959 -2.34020
|
|
223 10D 0 0.01000 0.00574 0.00287 -0.00287 0.00000
|
|
224 10D+1 0.00000 0.00415 0.00019 0.00415 -0.00851
|
|
225 10D-1 -0.00486 -0.00415 0.00415 0.00019 0.00851
|
|
226 10D+2 -0.00578 0.00000 0.00497 0.00497 0.00000
|
|
227 10D-2 0.00486 0.00019 0.00415 -0.00415 0.00851
|
|
228 11D 0 -0.05522 -0.02961 -0.01480 0.01480 0.00000
|
|
229 11D+1 0.00000 -0.02670 0.00184 -0.02670 0.05707
|
|
230 11D-1 0.02923 0.02670 -0.02670 0.00184 -0.05707
|
|
231 11D+2 0.03188 0.00000 -0.02564 -0.02564 0.00000
|
|
232 11D-2 -0.02923 0.00184 -0.02670 0.02670 -0.05707
|
|
233 12D 0 0.34110 0.22650 0.11325 -0.11325 0.00000
|
|
234 12D+1 0.00000 0.08124 0.11308 0.08124 -0.41568
|
|
235 12D-1 -0.24284 -0.08124 0.08124 0.11308 0.41568
|
|
236 12D+2 -0.19694 0.00000 0.19616 0.19616 0.00000
|
|
237 12D-2 0.24284 0.11308 0.08124 -0.08124 0.41568
|
|
238 13F 0 0.00042 -0.00070 -0.00105 0.00105 -0.00620
|
|
239 13F+1 -0.00281 -0.00253 -0.00124 0.00043 0.00380
|
|
240 13F-1 0.00417 0.00253 0.00043 -0.00124 -0.00380
|
|
241 13F+2 0.00388 0.00000 -0.00238 -0.00238 0.00000
|
|
242 13F-2 0.00000 0.00414 -0.00414 0.00414 -0.00538
|
|
243 13F+3 -0.00270 -0.00062 -0.00229 -0.00055 -0.00490
|
|
244 13F-3 -0.00323 -0.00062 0.00055 0.00229 -0.00490
|
|
245 14F 0 -0.00369 0.01244 0.00463 -0.00463 0.04659
|
|
246 14F+1 0.01951 0.02127 0.01560 -0.00762 -0.02853
|
|
247 14F-1 -0.03199 -0.02127 -0.00762 0.01560 0.02853
|
|
248 14F+2 -0.02753 0.00000 0.02332 0.02332 0.00000
|
|
249 14F-2 0.00000 -0.01213 0.01213 -0.01213 0.05524
|
|
250 14F+3 0.01978 0.01062 0.01794 0.00983 0.03683
|
|
251 14F-3 0.02478 0.01062 -0.00983 -0.01794 0.03683
|
|
252 15G 0 -0.00080 -0.00070 -0.00053 0.00053 0.00309
|
|
253 15G+1 -0.00046 0.00127 0.00036 -0.00051 0.00090
|
|
254 15G-1 0.00043 -0.00127 -0.00051 0.00036 -0.00090
|
|
255 15G+2 -0.00071 0.00000 0.00110 0.00110 0.00000
|
|
256 15G-2 -0.00059 -0.00102 -0.00107 0.00107 0.00256
|
|
257 15G+3 0.00018 0.00067 0.00095 0.00134 0.00239
|
|
258 15G-3 0.00080 0.00067 -0.00134 -0.00095 0.00239
|
|
259 15G+4 0.00094 0.00108 0.00038 -0.00038 0.00261
|
|
260 15G-4 -0.00068 0.00000 -0.00096 -0.00096 0.00000
|
|
261 5 H 1S 0.00000 0.00032 0.00032 -0.00032 0.01956
|
|
262 2S 0.00000 0.01476 0.01476 -0.01476 -0.01875
|
|
263 3S 0.00000 -0.53739 -0.53739 0.53739 1.58648
|
|
264 4S 0.00000 3.06006 3.06006 -3.06006 -7.72039
|
|
265 5S 0.00000 1.27044 1.27044 -1.27044 0.73332
|
|
266 6PX -0.00070 0.00210 0.00210 -0.00529 0.00340
|
|
267 6PY 0.00000 -0.00210 -0.00529 0.00210 -0.00340
|
|
268 6PZ -0.00070 -0.00529 -0.00210 0.00210 -0.00340
|
|
269 7PX 0.00256 -0.01691 -0.01691 0.03720 -0.01728
|
|
270 7PY 0.00000 0.01691 0.03720 -0.01691 0.01728
|
|
271 7PZ 0.00256 0.03720 0.01691 -0.01691 0.01728
|
|
272 8PX -0.01298 0.16181 0.16181 -0.21076 -0.04628
|
|
273 8PY 0.00000 -0.16181 -0.21076 0.16181 0.04628
|
|
274 8PZ -0.01298 -0.21076 -0.16181 0.16181 0.04628
|
|
275 9PX -1.75659 -0.00959 -0.00959 1.76778 2.34020
|
|
276 9PY 0.00000 0.00959 1.76778 -0.00959 -2.34020
|
|
277 9PZ -1.75659 1.76778 0.00959 -0.00959 -2.34020
|
|
278 10D 0 -0.01000 0.00574 -0.00287 0.00287 0.00000
|
|
279 10D+1 0.00000 -0.00415 0.00019 0.00415 0.00851
|
|
280 10D-1 -0.00486 0.00415 0.00415 0.00019 -0.00851
|
|
281 10D+2 0.00578 0.00000 -0.00497 -0.00497 0.00000
|
|
282 10D-2 -0.00486 0.00019 -0.00415 0.00415 0.00851
|
|
283 11D 0 0.05522 -0.02961 0.01480 -0.01480 0.00000
|
|
284 11D+1 0.00000 0.02670 0.00184 -0.02670 -0.05707
|
|
285 11D-1 0.02923 -0.02670 -0.02670 0.00184 0.05707
|
|
286 11D+2 -0.03188 0.00000 0.02564 0.02564 0.00000
|
|
287 11D-2 0.02923 0.00184 0.02670 -0.02670 -0.05707
|
|
288 12D 0 -0.34110 0.22650 -0.11325 0.11325 0.00000
|
|
289 12D+1 0.00000 -0.08124 0.11308 0.08124 0.41568
|
|
290 12D-1 -0.24284 0.08124 0.08124 0.11308 -0.41568
|
|
291 12D+2 0.19694 0.00000 -0.19616 -0.19616 0.00000
|
|
292 12D-2 -0.24284 0.11308 -0.08124 0.08124 0.41568
|
|
293 13F 0 -0.00042 -0.00070 0.00105 -0.00105 -0.00620
|
|
294 13F+1 -0.00281 0.00253 -0.00124 0.00043 -0.00380
|
|
295 13F-1 0.00417 -0.00253 0.00043 -0.00124 0.00380
|
|
296 13F+2 -0.00388 0.00000 0.00238 0.00238 0.00000
|
|
297 13F-2 0.00000 0.00414 0.00414 -0.00414 -0.00538
|
|
298 13F+3 -0.00270 0.00062 -0.00229 -0.00055 0.00490
|
|
299 13F-3 -0.00323 0.00062 0.00055 0.00229 0.00490
|
|
300 14F 0 0.00369 0.01244 -0.00463 0.00463 0.04659
|
|
301 14F+1 0.01951 -0.02127 0.01560 -0.00762 0.02853
|
|
302 14F-1 -0.03199 0.02127 -0.00762 0.01560 -0.02853
|
|
303 14F+2 0.02753 0.00000 -0.02332 -0.02332 0.00000
|
|
304 14F-2 0.00000 -0.01213 -0.01213 0.01213 0.05524
|
|
305 14F+3 0.01978 -0.01062 0.01794 0.00983 -0.03683
|
|
306 14F-3 0.02478 -0.01062 -0.00983 -0.01794 -0.03683
|
|
307 15G 0 0.00080 -0.00070 0.00053 -0.00053 0.00309
|
|
308 15G+1 -0.00046 -0.00127 0.00036 -0.00051 -0.00090
|
|
309 15G-1 0.00043 0.00127 -0.00051 0.00036 0.00090
|
|
310 15G+2 0.00071 0.00000 -0.00110 -0.00110 0.00000
|
|
311 15G-2 0.00059 -0.00102 0.00107 -0.00107 0.00256
|
|
312 15G+3 0.00018 -0.00067 0.00095 0.00134 -0.00239
|
|
313 15G-3 0.00080 -0.00067 -0.00134 -0.00095 -0.00239
|
|
314 15G+4 -0.00094 0.00108 -0.00038 0.00038 0.00261
|
|
315 15G-4 0.00068 0.00000 0.00096 0.00096 0.00000
|
|
46 47 48 49 50
|
|
(E)--V (E)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.96028 0.96028 0.99824 0.99824 0.99824
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.08298 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.08298
|
|
10 8PZ 0.00000 0.00000 0.08298 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 -0.13684 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.13684
|
|
13 9PZ 0.00000 0.00000 -0.13684 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 -0.28762 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.28762
|
|
16 10PZ 0.00000 0.00000 -0.28762 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.28041 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.28041
|
|
19 11PZ 0.00000 0.00000 0.28041 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 11.65531 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 11.65531
|
|
22 12PZ 0.00000 0.00000 11.65531 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 -0.17631 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.17631
|
|
25 13PZ 0.00000 0.00000 -0.17631 0.00000 0.00000
|
|
26 14D 0 1.65036 0.35801 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 6.56071
|
|
28 14D-1 0.00000 0.00000 0.00000 6.56071 0.00000
|
|
29 14D+2 -0.35801 1.65036 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 6.56071 0.00000 0.00000
|
|
31 15D 0 1.76384 0.38262 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 2.85289
|
|
33 15D-1 0.00000 0.00000 0.00000 2.85289 0.00000
|
|
34 15D+2 -0.38262 1.76384 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 2.85289 0.00000 0.00000
|
|
36 16D 0 -0.14041 -0.03046 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.23874
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.23874 0.00000
|
|
39 16D+2 0.03046 -0.14041 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 -0.23874 0.00000 0.00000
|
|
41 17D 0 0.08849 0.01920 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.04309
|
|
43 17D-1 0.00000 0.00000 0.00000 0.04309 0.00000
|
|
44 17D+2 -0.01920 0.08849 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.04309 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 -2.48324 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 1.52067 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 1.52067
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 -1.96317 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 1.96317
|
|
53 19F 0 0.00000 0.00000 -0.51175 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.31338 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.31338
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 -0.40458 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.40458
|
|
60 20F 0 0.00000 0.00000 -0.10321 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.06320 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.06320
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 -0.08159 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.08159
|
|
67 21G 0 -0.14918 -0.03236 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 -0.06498
|
|
69 21G-1 0.00000 0.00000 0.00000 -0.06498 0.00000
|
|
70 21G+2 -0.05013 0.23111 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.18378 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 -0.17191
|
|
73 21G-3 0.00000 0.00000 0.00000 0.17191 0.00000
|
|
74 21G+4 0.17651 0.03829 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.03067 -0.00665 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.02601
|
|
78 22G-1 0.00000 0.00000 0.00000 -0.02601 0.00000
|
|
79 22G+2 -0.01031 0.04752 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.07357 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 -0.06882
|
|
82 22G-3 0.00000 0.00000 0.00000 0.06882 0.00000
|
|
83 22G+4 0.03629 0.00787 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.01430 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.04826 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 -0.04826
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.12483 0.02708 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.08411 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.08411
|
|
92 23H+4 0.00000 0.00000 -0.09633 0.00000 0.00000
|
|
93 23H-4 -0.02708 0.12483 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.00901 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 -0.00901
|
|
96 2 H 1S 0.00000 0.00000 0.01908 0.01908 0.01908
|
|
97 2S 0.00000 0.00000 0.08272 0.08272 0.08272
|
|
98 3S 0.00000 0.00000 0.01596 0.01596 0.01596
|
|
99 4S 0.00000 0.00000 -9.10655 -9.10655 -9.10655
|
|
100 5S 0.00000 0.00000 0.73951 0.73951 0.73951
|
|
101 6PX -0.00474 0.00522 0.01045 0.00174 0.01045
|
|
102 6PY -0.00215 -0.00672 0.01045 0.01045 0.00174
|
|
103 6PZ 0.00690 0.00150 0.00174 0.01045 0.01045
|
|
104 7PX 0.02328 -0.02563 -0.06100 -0.01431 -0.06100
|
|
105 7PY 0.01056 0.03297 -0.06100 -0.06100 -0.01431
|
|
106 7PZ -0.03384 -0.00734 -0.01431 -0.06100 -0.06100
|
|
107 8PX -0.08192 0.09023 0.32078 0.13930 0.32078
|
|
108 8PY -0.03718 -0.11606 0.32078 0.32078 0.13930
|
|
109 8PZ 0.11910 0.02584 0.13930 0.32078 0.32078
|
|
110 9PX 0.85372 -0.94023 0.66569 2.02078 0.66569
|
|
111 9PY 0.38740 1.20946 0.66569 0.66569 2.02078
|
|
112 9PZ -1.24112 -0.26923 2.02078 0.66569 0.66569
|
|
113 10D 0 0.00076 0.00016 0.00115 -0.00058 -0.00058
|
|
114 10D+1 -0.00149 -0.00465 0.00104 0.00104 0.00099
|
|
115 10D-1 -0.00328 0.00362 0.00104 0.00099 0.00104
|
|
116 10D+2 -0.00016 0.00076 0.00000 0.00100 -0.00100
|
|
117 10D-2 0.00477 0.00104 0.00099 0.00104 0.00104
|
|
118 11D 0 -0.01401 -0.00304 -0.00100 0.00050 0.00050
|
|
119 11D+1 0.00434 0.01354 -0.00315 -0.00315 -0.00902
|
|
120 11D-1 0.00955 -0.01052 -0.00315 -0.00902 -0.00315
|
|
121 11D+2 0.00304 -0.01401 0.00000 -0.00086 0.00086
|
|
122 11D-2 -0.01389 -0.00301 -0.00902 -0.00315 -0.00315
|
|
123 12D 0 0.24268 0.05264 -0.06365 0.03183 0.03183
|
|
124 12D+1 0.01898 0.05925 -0.20069 -0.20069 -0.13013
|
|
125 12D-1 0.04182 -0.04606 -0.20069 -0.13013 -0.20069
|
|
126 12D+2 -0.05264 0.24268 0.00000 -0.05512 0.05512
|
|
127 12D-2 -0.06080 -0.01319 -0.13013 -0.20069 -0.20069
|
|
128 13F 0 0.00366 0.00079 -0.00166 0.00078 0.00078
|
|
129 13F+1 0.00637 0.00268 -0.00309 0.00101 0.00213
|
|
130 13F-1 0.00691 0.00020 -0.00309 0.00213 0.00101
|
|
131 13F+2 -0.00175 0.00806 0.00000 -0.00330 0.00330
|
|
132 13F-2 0.00000 0.00000 -0.00107 -0.00107 -0.00107
|
|
133 13F+3 0.00175 0.00559 -0.00141 -0.00131 0.00264
|
|
134 13F-3 -0.00391 0.00436 0.00141 -0.00264 0.00131
|
|
135 14F 0 -0.02862 -0.00621 0.00278 -0.01805 -0.01805
|
|
136 14F+1 -0.04900 -0.02027 0.02698 -0.00170 -0.00487
|
|
137 14F-1 -0.05300 -0.00185 0.02698 -0.00487 -0.00170
|
|
138 14F+2 0.01338 -0.06169 0.00000 0.02014 -0.02014
|
|
139 14F-2 0.00000 0.00000 0.02608 0.02608 0.02608
|
|
140 14F+3 -0.01306 -0.04313 -0.00194 0.00220 -0.02661
|
|
141 14F-3 0.02975 -0.03384 0.00194 0.02661 -0.00220
|
|
142 15G 0 -0.00100 -0.00022 0.00022 0.00099 0.00099
|
|
143 15G+1 0.00186 0.00016 -0.00059 0.00106 0.00032
|
|
144 15G-1 0.00176 0.00062 -0.00059 0.00032 0.00106
|
|
145 15G+2 -0.00034 0.00155 0.00000 0.00068 -0.00068
|
|
146 15G-2 0.00200 0.00043 -0.00090 -0.00067 -0.00067
|
|
147 15G+3 -0.00004 0.00202 0.00094 0.00031 0.00084
|
|
148 15G-3 -0.00080 0.00185 -0.00094 -0.00084 -0.00031
|
|
149 15G+4 0.00118 0.00026 0.00122 0.00032 0.00032
|
|
150 15G-4 -0.00039 0.00180 0.00000 -0.00088 0.00088
|
|
151 3 H 1S 0.00000 0.00000 0.01908 -0.01908 -0.01908
|
|
152 2S 0.00000 0.00000 0.08272 -0.08272 -0.08272
|
|
153 3S 0.00000 0.00000 0.01596 -0.01596 -0.01596
|
|
154 4S 0.00000 0.00000 -9.10655 9.10655 9.10655
|
|
155 5S 0.00000 0.00000 0.73951 -0.73951 -0.73951
|
|
156 6PX 0.00474 -0.00522 -0.01045 0.00174 0.01045
|
|
157 6PY 0.00215 0.00672 -0.01045 0.01045 0.00174
|
|
158 6PZ 0.00690 0.00150 0.00174 -0.01045 -0.01045
|
|
159 7PX -0.02328 0.02563 0.06100 -0.01431 -0.06100
|
|
160 7PY -0.01056 -0.03297 0.06100 -0.06100 -0.01431
|
|
161 7PZ -0.03384 -0.00734 -0.01431 0.06100 0.06100
|
|
162 8PX 0.08192 -0.09023 -0.32078 0.13930 0.32078
|
|
163 8PY 0.03718 0.11606 -0.32078 0.32078 0.13930
|
|
164 8PZ 0.11910 0.02584 0.13930 -0.32078 -0.32078
|
|
165 9PX -0.85372 0.94023 -0.66569 2.02078 0.66569
|
|
166 9PY -0.38740 -1.20946 -0.66569 0.66569 2.02078
|
|
167 9PZ -1.24112 -0.26923 2.02078 -0.66569 -0.66569
|
|
168 10D 0 0.00076 0.00016 0.00115 0.00058 0.00058
|
|
169 10D+1 0.00149 0.00465 -0.00104 0.00104 0.00099
|
|
170 10D-1 0.00328 -0.00362 -0.00104 0.00099 0.00104
|
|
171 10D+2 -0.00016 0.00076 0.00000 -0.00100 0.00100
|
|
172 10D-2 0.00477 0.00104 0.00099 -0.00104 -0.00104
|
|
173 11D 0 -0.01401 -0.00304 -0.00100 -0.00050 -0.00050
|
|
174 11D+1 -0.00434 -0.01354 0.00315 -0.00315 -0.00902
|
|
175 11D-1 -0.00955 0.01052 0.00315 -0.00902 -0.00315
|
|
176 11D+2 0.00304 -0.01401 0.00000 0.00086 -0.00086
|
|
177 11D-2 -0.01389 -0.00301 -0.00902 0.00315 0.00315
|
|
178 12D 0 0.24268 0.05264 -0.06365 -0.03183 -0.03183
|
|
179 12D+1 -0.01898 -0.05925 0.20069 -0.20069 -0.13013
|
|
180 12D-1 -0.04182 0.04606 0.20069 -0.13013 -0.20069
|
|
181 12D+2 -0.05264 0.24268 0.00000 0.05512 -0.05512
|
|
182 12D-2 -0.06080 -0.01319 -0.13013 0.20069 0.20069
|
|
183 13F 0 0.00366 0.00079 -0.00166 -0.00078 -0.00078
|
|
184 13F+1 -0.00637 -0.00268 0.00309 0.00101 0.00213
|
|
185 13F-1 -0.00691 -0.00020 0.00309 0.00213 0.00101
|
|
186 13F+2 -0.00175 0.00806 0.00000 0.00330 -0.00330
|
|
187 13F-2 0.00000 0.00000 -0.00107 0.00107 0.00107
|
|
188 13F+3 -0.00175 -0.00559 0.00141 -0.00131 0.00264
|
|
189 13F-3 0.00391 -0.00436 -0.00141 -0.00264 0.00131
|
|
190 14F 0 -0.02862 -0.00621 0.00278 0.01805 0.01805
|
|
191 14F+1 0.04900 0.02027 -0.02698 -0.00170 -0.00487
|
|
192 14F-1 0.05300 0.00185 -0.02698 -0.00487 -0.00170
|
|
193 14F+2 0.01338 -0.06169 0.00000 -0.02014 0.02014
|
|
194 14F-2 0.00000 0.00000 0.02608 -0.02608 -0.02608
|
|
195 14F+3 0.01306 0.04313 0.00194 0.00220 -0.02661
|
|
196 14F-3 -0.02975 0.03384 -0.00194 0.02661 -0.00220
|
|
197 15G 0 -0.00100 -0.00022 0.00022 -0.00099 -0.00099
|
|
198 15G+1 -0.00186 -0.00016 0.00059 0.00106 0.00032
|
|
199 15G-1 -0.00176 -0.00062 0.00059 0.00032 0.00106
|
|
200 15G+2 -0.00034 0.00155 0.00000 -0.00068 0.00068
|
|
201 15G-2 0.00200 0.00043 -0.00090 0.00067 0.00067
|
|
202 15G+3 0.00004 -0.00202 -0.00094 0.00031 0.00084
|
|
203 15G-3 0.00080 -0.00185 0.00094 -0.00084 -0.00031
|
|
204 15G+4 0.00118 0.00026 0.00122 -0.00032 -0.00032
|
|
205 15G-4 -0.00039 0.00180 0.00000 0.00088 -0.00088
|
|
206 4 H 1S 0.00000 0.00000 -0.01908 -0.01908 0.01908
|
|
207 2S 0.00000 0.00000 -0.08272 -0.08272 0.08272
|
|
208 3S 0.00000 0.00000 -0.01596 -0.01596 0.01596
|
|
209 4S 0.00000 0.00000 9.10655 9.10655 -9.10655
|
|
210 5S 0.00000 0.00000 -0.73951 -0.73951 0.73951
|
|
211 6PX 0.00474 -0.00522 0.01045 0.00174 -0.01045
|
|
212 6PY -0.00215 -0.00672 -0.01045 -0.01045 0.00174
|
|
213 6PZ -0.00690 -0.00150 0.00174 0.01045 -0.01045
|
|
214 7PX -0.02328 0.02563 -0.06100 -0.01431 0.06100
|
|
215 7PY 0.01056 0.03297 0.06100 0.06100 -0.01431
|
|
216 7PZ 0.03384 0.00734 -0.01431 -0.06100 0.06100
|
|
217 8PX 0.08192 -0.09023 0.32078 0.13930 -0.32078
|
|
218 8PY -0.03718 -0.11606 -0.32078 -0.32078 0.13930
|
|
219 8PZ -0.11910 -0.02584 0.13930 0.32078 -0.32078
|
|
220 9PX -0.85372 0.94023 0.66569 2.02078 -0.66569
|
|
221 9PY 0.38740 1.20946 -0.66569 -0.66569 2.02078
|
|
222 9PZ 1.24112 0.26923 2.02078 0.66569 -0.66569
|
|
223 10D 0 0.00076 0.00016 -0.00115 0.00058 -0.00058
|
|
224 10D+1 -0.00149 -0.00465 -0.00104 -0.00104 0.00099
|
|
225 10D-1 0.00328 -0.00362 0.00104 0.00099 -0.00104
|
|
226 10D+2 -0.00016 0.00076 0.00000 -0.00100 -0.00100
|
|
227 10D-2 -0.00477 -0.00104 0.00099 0.00104 -0.00104
|
|
228 11D 0 -0.01401 -0.00304 0.00100 -0.00050 0.00050
|
|
229 11D+1 0.00434 0.01354 0.00315 0.00315 -0.00902
|
|
230 11D-1 -0.00955 0.01052 -0.00315 -0.00902 0.00315
|
|
231 11D+2 0.00304 -0.01401 0.00000 0.00086 0.00086
|
|
232 11D-2 0.01389 0.00301 -0.00902 -0.00315 0.00315
|
|
233 12D 0 0.24268 0.05264 0.06365 -0.03183 0.03183
|
|
234 12D+1 0.01898 0.05925 0.20069 0.20069 -0.13013
|
|
235 12D-1 -0.04182 0.04606 -0.20069 -0.13013 0.20069
|
|
236 12D+2 -0.05264 0.24268 0.00000 0.05512 0.05512
|
|
237 12D-2 0.06080 0.01319 -0.13013 -0.20069 0.20069
|
|
238 13F 0 -0.00366 -0.00079 -0.00166 0.00078 -0.00078
|
|
239 13F+1 -0.00637 -0.00268 -0.00309 0.00101 -0.00213
|
|
240 13F-1 0.00691 0.00020 0.00309 -0.00213 0.00101
|
|
241 13F+2 0.00175 -0.00806 0.00000 -0.00330 -0.00330
|
|
242 13F-2 0.00000 0.00000 0.00107 0.00107 -0.00107
|
|
243 13F+3 -0.00175 -0.00559 -0.00141 -0.00131 -0.00264
|
|
244 13F-3 -0.00391 0.00436 -0.00141 0.00264 0.00131
|
|
245 14F 0 0.02862 0.00621 0.00278 -0.01805 0.01805
|
|
246 14F+1 0.04900 0.02027 0.02698 -0.00170 0.00487
|
|
247 14F-1 -0.05300 -0.00185 -0.02698 0.00487 -0.00170
|
|
248 14F+2 -0.01338 0.06169 0.00000 0.02014 0.02014
|
|
249 14F-2 0.00000 0.00000 -0.02608 -0.02608 0.02608
|
|
250 14F+3 0.01306 0.04313 -0.00194 0.00220 0.02661
|
|
251 14F-3 0.02975 -0.03384 -0.00194 -0.02661 -0.00220
|
|
252 15G 0 -0.00100 -0.00022 -0.00022 -0.00099 0.00099
|
|
253 15G+1 0.00186 0.00016 0.00059 -0.00106 0.00032
|
|
254 15G-1 -0.00176 -0.00062 -0.00059 0.00032 -0.00106
|
|
255 15G+2 -0.00034 0.00155 0.00000 -0.00068 -0.00068
|
|
256 15G-2 -0.00200 -0.00043 -0.00090 -0.00067 0.00067
|
|
257 15G+3 -0.00004 0.00202 -0.00094 -0.00031 0.00084
|
|
258 15G-3 0.00080 -0.00185 -0.00094 -0.00084 0.00031
|
|
259 15G+4 0.00118 0.00026 -0.00122 -0.00032 0.00032
|
|
260 15G-4 0.00039 -0.00180 0.00000 -0.00088 -0.00088
|
|
261 5 H 1S 0.00000 0.00000 -0.01908 0.01908 -0.01908
|
|
262 2S 0.00000 0.00000 -0.08272 0.08272 -0.08272
|
|
263 3S 0.00000 0.00000 -0.01596 0.01596 -0.01596
|
|
264 4S 0.00000 0.00000 9.10655 -9.10655 9.10655
|
|
265 5S 0.00000 0.00000 -0.73951 0.73951 -0.73951
|
|
266 6PX -0.00474 0.00522 -0.01045 0.00174 -0.01045
|
|
267 6PY 0.00215 0.00672 0.01045 -0.01045 0.00174
|
|
268 6PZ -0.00690 -0.00150 0.00174 -0.01045 0.01045
|
|
269 7PX 0.02328 -0.02563 0.06100 -0.01431 0.06100
|
|
270 7PY -0.01056 -0.03297 -0.06100 0.06100 -0.01431
|
|
271 7PZ 0.03384 0.00734 -0.01431 0.06100 -0.06100
|
|
272 8PX -0.08192 0.09023 -0.32078 0.13930 -0.32078
|
|
273 8PY 0.03718 0.11606 0.32078 -0.32078 0.13930
|
|
274 8PZ -0.11910 -0.02584 0.13930 -0.32078 0.32078
|
|
275 9PX 0.85372 -0.94023 -0.66569 2.02078 -0.66569
|
|
276 9PY -0.38740 -1.20946 0.66569 -0.66569 2.02078
|
|
277 9PZ 1.24112 0.26923 2.02078 -0.66569 0.66569
|
|
278 10D 0 0.00076 0.00016 -0.00115 -0.00058 0.00058
|
|
279 10D+1 0.00149 0.00465 0.00104 -0.00104 0.00099
|
|
280 10D-1 -0.00328 0.00362 -0.00104 0.00099 -0.00104
|
|
281 10D+2 -0.00016 0.00076 0.00000 0.00100 0.00100
|
|
282 10D-2 -0.00477 -0.00104 0.00099 -0.00104 0.00104
|
|
283 11D 0 -0.01401 -0.00304 0.00100 0.00050 -0.00050
|
|
284 11D+1 -0.00434 -0.01354 -0.00315 0.00315 -0.00902
|
|
285 11D-1 0.00955 -0.01052 0.00315 -0.00902 0.00315
|
|
286 11D+2 0.00304 -0.01401 0.00000 -0.00086 -0.00086
|
|
287 11D-2 0.01389 0.00301 -0.00902 0.00315 -0.00315
|
|
288 12D 0 0.24268 0.05264 0.06365 0.03183 -0.03183
|
|
289 12D+1 -0.01898 -0.05925 -0.20069 0.20069 -0.13013
|
|
290 12D-1 0.04182 -0.04606 0.20069 -0.13013 0.20069
|
|
291 12D+2 -0.05264 0.24268 0.00000 -0.05512 -0.05512
|
|
292 12D-2 0.06080 0.01319 -0.13013 0.20069 -0.20069
|
|
293 13F 0 -0.00366 -0.00079 -0.00166 -0.00078 0.00078
|
|
294 13F+1 0.00637 0.00268 0.00309 0.00101 -0.00213
|
|
295 13F-1 -0.00691 -0.00020 -0.00309 -0.00213 0.00101
|
|
296 13F+2 0.00175 -0.00806 0.00000 0.00330 0.00330
|
|
297 13F-2 0.00000 0.00000 0.00107 -0.00107 0.00107
|
|
298 13F+3 0.00175 0.00559 0.00141 -0.00131 -0.00264
|
|
299 13F-3 0.00391 -0.00436 0.00141 0.00264 0.00131
|
|
300 14F 0 0.02862 0.00621 0.00278 0.01805 -0.01805
|
|
301 14F+1 -0.04900 -0.02027 -0.02698 -0.00170 0.00487
|
|
302 14F-1 0.05300 0.00185 0.02698 0.00487 -0.00170
|
|
303 14F+2 -0.01338 0.06169 0.00000 -0.02014 -0.02014
|
|
304 14F-2 0.00000 0.00000 -0.02608 0.02608 -0.02608
|
|
305 14F+3 -0.01306 -0.04313 0.00194 0.00220 0.02661
|
|
306 14F-3 -0.02975 0.03384 0.00194 -0.02661 -0.00220
|
|
307 15G 0 -0.00100 -0.00022 -0.00022 0.00099 -0.00099
|
|
308 15G+1 -0.00186 -0.00016 -0.00059 -0.00106 0.00032
|
|
309 15G-1 0.00176 0.00062 0.00059 0.00032 -0.00106
|
|
310 15G+2 -0.00034 0.00155 0.00000 0.00068 0.00068
|
|
311 15G-2 -0.00200 -0.00043 -0.00090 0.00067 -0.00067
|
|
312 15G+3 0.00004 -0.00202 0.00094 -0.00031 0.00084
|
|
313 15G-3 -0.00080 0.00185 0.00094 -0.00084 0.00031
|
|
314 15G+4 0.00118 0.00026 -0.00122 0.00032 -0.00032
|
|
315 15G-4 0.00039 -0.00180 0.00000 0.00088 0.00088
|
|
51 52 53 54 55
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (A1)--V
|
|
Eigenvalues -- 1.01703 1.15446 1.15446 1.15446 1.31391
|
|
1 1 Si 1S -0.05262 0.00000 0.00000 0.00000 -0.01448
|
|
2 2S 0.10586 0.00000 0.00000 0.00000 0.07046
|
|
3 3S -0.14405 0.00000 0.00000 0.00000 0.11080
|
|
4 4S 1.20107 0.00000 0.00000 0.00000 1.74218
|
|
5 5S -7.78550 0.00000 0.00000 0.00000 -23.61067
|
|
6 6S 10.23184 0.00000 0.00000 0.00000 75.72962
|
|
7 7S -9.41249 0.00000 0.00000 0.00000 2.78799
|
|
8 8PX 0.00000 0.00000 -0.04023 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 -0.04023 0.00000
|
|
10 8PZ 0.00000 -0.04023 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 -0.05798 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.05798 0.00000
|
|
13 9PZ 0.00000 -0.05798 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 -0.50564 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 -0.50564 0.00000
|
|
16 10PZ 0.00000 -0.50564 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 3.69097 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 3.69097 0.00000
|
|
19 11PZ 0.00000 3.69097 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 9.13334 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 9.13334 0.00000
|
|
22 12PZ 0.00000 9.13334 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 -0.34140 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 -0.34140 0.00000
|
|
25 13PZ 0.00000 -0.34140 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 1.21912 0.00000
|
|
28 14D-1 0.00000 0.00000 1.21912 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 1.21912 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 2.35004 0.00000
|
|
33 15D-1 0.00000 0.00000 2.35004 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 2.35004 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.07061 0.00000
|
|
38 16D-1 0.00000 0.00000 0.07061 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.07061 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.04146 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.04146 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 -0.04146 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.93017 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 -0.56961 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 -0.56961 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.35436 0.00000 0.00000 0.00000 6.19719
|
|
51 18F+3 0.00000 0.00000 0.73536 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 -0.73536 0.00000
|
|
53 19F 0 0.00000 -0.55752 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.34141 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.34141 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 2.07239 0.00000 0.00000 0.00000 4.42648
|
|
58 19F+3 0.00000 0.00000 -0.44076 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.44076 0.00000
|
|
60 20F 0 0.00000 -0.08397 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.05142 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.05142 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 -0.32748 0.00000 0.00000 0.00000 -0.44369
|
|
65 20F+3 0.00000 0.00000 -0.06638 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.06638 0.00000
|
|
67 21G 0 -0.61674 0.00000 0.00000 0.00000 -1.28694
|
|
68 21G+1 0.00000 0.00000 0.00000 0.10719 0.00000
|
|
69 21G-1 0.00000 0.00000 0.10719 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 -0.30317 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.28359 0.00000
|
|
73 21G-3 0.00000 0.00000 -0.28359 0.00000 0.00000
|
|
74 21G+4 -0.52124 0.00000 0.00000 0.00000 -1.08766
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.02555 0.00000 0.00000 0.00000 -0.05989
|
|
77 22G+1 0.00000 0.00000 0.00000 -0.03176 0.00000
|
|
78 22G-1 0.00000 0.00000 -0.03176 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.08983 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 -0.08403 0.00000
|
|
82 22G-3 0.00000 0.00000 0.08403 0.00000 0.00000
|
|
83 22G+4 -0.02160 0.00000 0.00000 0.00000 -0.05062
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.05663 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.06161 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.06161 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.01787 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.01787 0.00000
|
|
92 23H+4 0.00000 0.05969 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.05153 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.05153 0.00000
|
|
96 2 H 1S 0.01622 0.01981 0.01981 0.01981 -0.03879
|
|
97 2S 0.11583 -0.01204 -0.01204 -0.01204 0.35476
|
|
98 3S -1.47365 1.47867 1.47867 1.47867 -3.79470
|
|
99 4S -0.37822 -7.86345 -7.86345 -7.86345 -18.91207
|
|
100 5S 2.25896 0.59110 0.59110 0.59110 0.54718
|
|
101 6PX 0.00997 0.00121 0.01091 0.00121 0.00814
|
|
102 6PY 0.00997 0.00121 0.00121 0.01091 0.00814
|
|
103 6PZ 0.00997 0.01091 0.00121 0.00121 0.00814
|
|
104 7PX -0.05972 -0.00256 -0.05924 -0.00256 -0.05153
|
|
105 7PY -0.05972 -0.00256 -0.00256 -0.05924 -0.05153
|
|
106 7PZ -0.05972 -0.05924 -0.00256 -0.00256 -0.05153
|
|
107 8PX 0.47387 -0.10383 0.17452 -0.10383 0.59648
|
|
108 8PY 0.47387 -0.10383 -0.10383 0.17452 0.59648
|
|
109 8PZ 0.47387 0.17452 -0.10383 -0.10383 0.59648
|
|
110 9PX -0.54090 2.49900 1.35496 2.49900 4.21399
|
|
111 9PY -0.54090 2.49900 2.49900 1.35496 4.21399
|
|
112 9PZ -0.54090 1.35496 2.49900 2.49900 4.21399
|
|
113 10D 0 0.00000 0.00035 -0.00018 -0.00018 0.00000
|
|
114 10D+1 0.00345 -0.00403 -0.00403 -0.00923 -0.00013
|
|
115 10D-1 0.00345 -0.00403 -0.00923 -0.00403 -0.00013
|
|
116 10D+2 0.00000 0.00000 0.00030 -0.00030 0.00000
|
|
117 10D-2 0.00345 -0.00923 -0.00403 -0.00403 -0.00013
|
|
118 11D 0 0.00000 -0.00407 0.00204 0.00204 0.00000
|
|
119 11D+1 -0.03113 0.03595 0.03595 0.06402 -0.00840
|
|
120 11D-1 -0.03113 0.03595 0.06402 0.03595 -0.00840
|
|
121 11D+2 0.00000 0.00000 -0.00353 0.00353 0.00000
|
|
122 11D-2 -0.03113 0.06402 0.03595 0.03595 -0.00840
|
|
123 12D 0 0.00000 -0.03902 0.01951 0.01951 0.00000
|
|
124 12D+1 0.05722 -0.35007 -0.35007 -0.40320 -0.29036
|
|
125 12D-1 0.05722 -0.35007 -0.40320 -0.35007 -0.29036
|
|
126 12D+2 0.00000 0.00000 -0.03379 0.03379 0.00000
|
|
127 12D-2 0.05722 -0.40320 -0.35007 -0.35007 -0.29036
|
|
128 13F 0 -0.00623 0.00414 0.00569 0.00569 -0.00570
|
|
129 13F+1 0.00382 -0.00254 -0.00254 -0.00443 0.00349
|
|
130 13F-1 0.00382 -0.00254 -0.00443 -0.00254 0.00349
|
|
131 13F+2 0.00000 0.00000 0.00119 -0.00119 0.00000
|
|
132 13F-2 0.00629 -0.01047 -0.01047 -0.01047 0.00468
|
|
133 13F+3 -0.00493 0.00523 0.00328 0.00376 -0.00451
|
|
134 13F-3 0.00493 -0.00523 -0.00376 -0.00328 0.00451
|
|
135 14F 0 0.03588 -0.03288 -0.03910 -0.03910 0.02829
|
|
136 14F+1 -0.02197 0.02101 0.02013 0.02688 -0.01732
|
|
137 14F-1 -0.02197 0.02101 0.02688 0.02013 -0.01732
|
|
138 14F+2 0.00000 0.00000 -0.00372 0.00372 0.00000
|
|
139 14F-2 -0.03896 0.07428 0.07428 0.07428 -0.01938
|
|
140 14F+3 0.02837 -0.03319 -0.02599 -0.02864 0.02237
|
|
141 14F-3 -0.02837 0.03319 0.02864 0.02599 -0.02237
|
|
142 15G 0 -0.00239 0.00150 0.00103 0.00103 -0.00299
|
|
143 15G+1 -0.00059 0.00153 -0.00045 0.00030 -0.00065
|
|
144 15G-1 -0.00059 0.00153 0.00030 -0.00045 -0.00065
|
|
145 15G+2 0.00000 0.00000 -0.00042 0.00042 0.00000
|
|
146 15G-2 0.00168 -0.00084 -0.00153 -0.00153 0.00183
|
|
147 15G+3 -0.00157 0.00105 0.00181 0.00078 -0.00171
|
|
148 15G-3 0.00157 -0.00105 -0.00078 -0.00181 0.00171
|
|
149 15G+4 -0.00202 0.00063 0.00119 0.00119 -0.00253
|
|
150 15G-4 0.00000 0.00000 0.00106 -0.00106 0.00000
|
|
151 3 H 1S 0.01622 0.01981 -0.01981 -0.01981 -0.03879
|
|
152 2S 0.11583 -0.01204 0.01204 0.01204 0.35476
|
|
153 3S -1.47365 1.47867 -1.47867 -1.47867 -3.79470
|
|
154 4S -0.37822 -7.86345 7.86345 7.86345 -18.91207
|
|
155 5S 2.25896 0.59110 -0.59110 -0.59110 0.54718
|
|
156 6PX -0.00997 -0.00121 0.01091 0.00121 -0.00814
|
|
157 6PY -0.00997 -0.00121 0.00121 0.01091 -0.00814
|
|
158 6PZ 0.00997 0.01091 -0.00121 -0.00121 0.00814
|
|
159 7PX 0.05972 0.00256 -0.05924 -0.00256 0.05153
|
|
160 7PY 0.05972 0.00256 -0.00256 -0.05924 0.05153
|
|
161 7PZ -0.05972 -0.05924 0.00256 0.00256 -0.05153
|
|
162 8PX -0.47387 0.10383 0.17452 -0.10383 -0.59648
|
|
163 8PY -0.47387 0.10383 -0.10383 0.17452 -0.59648
|
|
164 8PZ 0.47387 0.17452 0.10383 0.10383 0.59648
|
|
165 9PX 0.54090 -2.49900 1.35496 2.49900 -4.21399
|
|
166 9PY 0.54090 -2.49900 2.49900 1.35496 -4.21399
|
|
167 9PZ -0.54090 1.35496 -2.49900 -2.49900 4.21399
|
|
168 10D 0 0.00000 0.00035 0.00018 0.00018 0.00000
|
|
169 10D+1 -0.00345 0.00403 -0.00403 -0.00923 0.00013
|
|
170 10D-1 -0.00345 0.00403 -0.00923 -0.00403 0.00013
|
|
171 10D+2 0.00000 0.00000 -0.00030 0.00030 0.00000
|
|
172 10D-2 0.00345 -0.00923 0.00403 0.00403 -0.00013
|
|
173 11D 0 0.00000 -0.00407 -0.00204 -0.00204 0.00000
|
|
174 11D+1 0.03113 -0.03595 0.03595 0.06402 0.00840
|
|
175 11D-1 0.03113 -0.03595 0.06402 0.03595 0.00840
|
|
176 11D+2 0.00000 0.00000 0.00353 -0.00353 0.00000
|
|
177 11D-2 -0.03113 0.06402 -0.03595 -0.03595 -0.00840
|
|
178 12D 0 0.00000 -0.03902 -0.01951 -0.01951 0.00000
|
|
179 12D+1 -0.05722 0.35007 -0.35007 -0.40320 0.29036
|
|
180 12D-1 -0.05722 0.35007 -0.40320 -0.35007 0.29036
|
|
181 12D+2 0.00000 0.00000 0.03379 -0.03379 0.00000
|
|
182 12D-2 0.05722 -0.40320 0.35007 0.35007 -0.29036
|
|
183 13F 0 -0.00623 0.00414 -0.00569 -0.00569 -0.00570
|
|
184 13F+1 -0.00382 0.00254 -0.00254 -0.00443 -0.00349
|
|
185 13F-1 -0.00382 0.00254 -0.00443 -0.00254 -0.00349
|
|
186 13F+2 0.00000 0.00000 -0.00119 0.00119 0.00000
|
|
187 13F-2 0.00629 -0.01047 0.01047 0.01047 0.00468
|
|
188 13F+3 0.00493 -0.00523 0.00328 0.00376 0.00451
|
|
189 13F-3 -0.00493 0.00523 -0.00376 -0.00328 -0.00451
|
|
190 14F 0 0.03588 -0.03288 0.03910 0.03910 0.02829
|
|
191 14F+1 0.02197 -0.02101 0.02013 0.02688 0.01732
|
|
192 14F-1 0.02197 -0.02101 0.02688 0.02013 0.01732
|
|
193 14F+2 0.00000 0.00000 0.00372 -0.00372 0.00000
|
|
194 14F-2 -0.03896 0.07428 -0.07428 -0.07428 -0.01938
|
|
195 14F+3 -0.02837 0.03319 -0.02599 -0.02864 -0.02237
|
|
196 14F-3 0.02837 -0.03319 0.02864 0.02599 0.02237
|
|
197 15G 0 -0.00239 0.00150 -0.00103 -0.00103 -0.00299
|
|
198 15G+1 0.00059 -0.00153 -0.00045 0.00030 0.00065
|
|
199 15G-1 0.00059 -0.00153 0.00030 -0.00045 0.00065
|
|
200 15G+2 0.00000 0.00000 0.00042 -0.00042 0.00000
|
|
201 15G-2 0.00168 -0.00084 0.00153 0.00153 0.00183
|
|
202 15G+3 0.00157 -0.00105 0.00181 0.00078 0.00171
|
|
203 15G-3 -0.00157 0.00105 -0.00078 -0.00181 -0.00171
|
|
204 15G+4 -0.00202 0.00063 -0.00119 -0.00119 -0.00253
|
|
205 15G-4 0.00000 0.00000 -0.00106 0.00106 0.00000
|
|
206 4 H 1S 0.01622 -0.01981 -0.01981 0.01981 -0.03879
|
|
207 2S 0.11583 0.01204 0.01204 -0.01204 0.35476
|
|
208 3S -1.47365 -1.47867 -1.47867 1.47867 -3.79470
|
|
209 4S -0.37822 7.86345 7.86345 -7.86345 -18.91207
|
|
210 5S 2.25896 -0.59110 -0.59110 0.59110 0.54718
|
|
211 6PX -0.00997 0.00121 0.01091 -0.00121 -0.00814
|
|
212 6PY 0.00997 -0.00121 -0.00121 0.01091 0.00814
|
|
213 6PZ -0.00997 0.01091 0.00121 -0.00121 -0.00814
|
|
214 7PX 0.05972 -0.00256 -0.05924 0.00256 0.05153
|
|
215 7PY -0.05972 0.00256 0.00256 -0.05924 -0.05153
|
|
216 7PZ 0.05972 -0.05924 -0.00256 0.00256 0.05153
|
|
217 8PX -0.47387 -0.10383 0.17452 0.10383 -0.59648
|
|
218 8PY 0.47387 0.10383 0.10383 0.17452 0.59648
|
|
219 8PZ -0.47387 0.17452 -0.10383 0.10383 -0.59648
|
|
220 9PX 0.54090 2.49900 1.35496 -2.49900 -4.21399
|
|
221 9PY -0.54090 -2.49900 -2.49900 1.35496 4.21399
|
|
222 9PZ 0.54090 1.35496 2.49900 -2.49900 -4.21399
|
|
223 10D 0 0.00000 -0.00035 0.00018 -0.00018 0.00000
|
|
224 10D+1 0.00345 0.00403 0.00403 -0.00923 -0.00013
|
|
225 10D-1 -0.00345 -0.00403 -0.00923 0.00403 0.00013
|
|
226 10D+2 0.00000 0.00000 -0.00030 -0.00030 0.00000
|
|
227 10D-2 -0.00345 -0.00923 -0.00403 0.00403 0.00013
|
|
228 11D 0 0.00000 0.00407 -0.00204 0.00204 0.00000
|
|
229 11D+1 -0.03113 -0.03595 -0.03595 0.06402 -0.00840
|
|
230 11D-1 0.03113 0.03595 0.06402 -0.03595 0.00840
|
|
231 11D+2 0.00000 0.00000 0.00353 0.00353 0.00000
|
|
232 11D-2 0.03113 0.06402 0.03595 -0.03595 0.00840
|
|
233 12D 0 0.00000 0.03902 -0.01951 0.01951 0.00000
|
|
234 12D+1 0.05722 0.35007 0.35007 -0.40320 -0.29036
|
|
235 12D-1 -0.05722 -0.35007 -0.40320 0.35007 0.29036
|
|
236 12D+2 0.00000 0.00000 0.03379 0.03379 0.00000
|
|
237 12D-2 -0.05722 -0.40320 -0.35007 0.35007 0.29036
|
|
238 13F 0 0.00623 0.00414 0.00569 -0.00569 0.00570
|
|
239 13F+1 -0.00382 -0.00254 -0.00254 0.00443 -0.00349
|
|
240 13F-1 0.00382 0.00254 0.00443 -0.00254 0.00349
|
|
241 13F+2 0.00000 0.00000 0.00119 0.00119 0.00000
|
|
242 13F-2 0.00629 0.01047 0.01047 -0.01047 0.00468
|
|
243 13F+3 0.00493 0.00523 0.00328 -0.00376 0.00451
|
|
244 13F-3 0.00493 0.00523 0.00376 -0.00328 0.00451
|
|
245 14F 0 -0.03588 -0.03288 -0.03910 0.03910 -0.02829
|
|
246 14F+1 0.02197 0.02101 0.02013 -0.02688 0.01732
|
|
247 14F-1 -0.02197 -0.02101 -0.02688 0.02013 -0.01732
|
|
248 14F+2 0.00000 0.00000 -0.00372 -0.00372 0.00000
|
|
249 14F-2 -0.03896 -0.07428 -0.07428 0.07428 -0.01938
|
|
250 14F+3 -0.02837 -0.03319 -0.02599 0.02864 -0.02237
|
|
251 14F-3 -0.02837 -0.03319 -0.02864 0.02599 -0.02237
|
|
252 15G 0 -0.00239 -0.00150 -0.00103 0.00103 -0.00299
|
|
253 15G+1 -0.00059 -0.00153 0.00045 0.00030 -0.00065
|
|
254 15G-1 0.00059 0.00153 0.00030 0.00045 0.00065
|
|
255 15G+2 0.00000 0.00000 0.00042 0.00042 0.00000
|
|
256 15G-2 -0.00168 -0.00084 -0.00153 0.00153 -0.00183
|
|
257 15G+3 -0.00157 -0.00105 -0.00181 0.00078 -0.00171
|
|
258 15G-3 -0.00157 -0.00105 -0.00078 0.00181 -0.00171
|
|
259 15G+4 -0.00202 -0.00063 -0.00119 0.00119 -0.00253
|
|
260 15G-4 0.00000 0.00000 0.00106 0.00106 0.00000
|
|
261 5 H 1S 0.01622 -0.01981 0.01981 -0.01981 -0.03879
|
|
262 2S 0.11583 0.01204 -0.01204 0.01204 0.35476
|
|
263 3S -1.47365 -1.47867 1.47867 -1.47867 -3.79470
|
|
264 4S -0.37822 7.86345 -7.86345 7.86345 -18.91207
|
|
265 5S 2.25896 -0.59110 0.59110 -0.59110 0.54718
|
|
266 6PX 0.00997 -0.00121 0.01091 -0.00121 0.00814
|
|
267 6PY -0.00997 0.00121 -0.00121 0.01091 -0.00814
|
|
268 6PZ -0.00997 0.01091 -0.00121 0.00121 -0.00814
|
|
269 7PX -0.05972 0.00256 -0.05924 0.00256 -0.05153
|
|
270 7PY 0.05972 -0.00256 0.00256 -0.05924 0.05153
|
|
271 7PZ 0.05972 -0.05924 0.00256 -0.00256 0.05153
|
|
272 8PX 0.47387 0.10383 0.17452 0.10383 0.59648
|
|
273 8PY -0.47387 -0.10383 0.10383 0.17452 -0.59648
|
|
274 8PZ -0.47387 0.17452 0.10383 -0.10383 -0.59648
|
|
275 9PX -0.54090 -2.49900 1.35496 -2.49900 4.21399
|
|
276 9PY 0.54090 2.49900 -2.49900 1.35496 -4.21399
|
|
277 9PZ 0.54090 1.35496 -2.49900 2.49900 -4.21399
|
|
278 10D 0 0.00000 -0.00035 -0.00018 0.00018 0.00000
|
|
279 10D+1 -0.00345 -0.00403 0.00403 -0.00923 0.00013
|
|
280 10D-1 0.00345 0.00403 -0.00923 0.00403 -0.00013
|
|
281 10D+2 0.00000 0.00000 0.00030 0.00030 0.00000
|
|
282 10D-2 -0.00345 -0.00923 0.00403 -0.00403 0.00013
|
|
283 11D 0 0.00000 0.00407 0.00204 -0.00204 0.00000
|
|
284 11D+1 0.03113 0.03595 -0.03595 0.06402 0.00840
|
|
285 11D-1 -0.03113 -0.03595 0.06402 -0.03595 -0.00840
|
|
286 11D+2 0.00000 0.00000 -0.00353 -0.00353 0.00000
|
|
287 11D-2 0.03113 0.06402 -0.03595 0.03595 0.00840
|
|
288 12D 0 0.00000 0.03902 0.01951 -0.01951 0.00000
|
|
289 12D+1 -0.05722 -0.35007 0.35007 -0.40320 0.29036
|
|
290 12D-1 0.05722 0.35007 -0.40320 0.35007 -0.29036
|
|
291 12D+2 0.00000 0.00000 -0.03379 -0.03379 0.00000
|
|
292 12D-2 -0.05722 -0.40320 0.35007 -0.35007 0.29036
|
|
293 13F 0 0.00623 0.00414 -0.00569 0.00569 0.00570
|
|
294 13F+1 0.00382 0.00254 -0.00254 0.00443 0.00349
|
|
295 13F-1 -0.00382 -0.00254 0.00443 -0.00254 -0.00349
|
|
296 13F+2 0.00000 0.00000 -0.00119 -0.00119 0.00000
|
|
297 13F-2 0.00629 0.01047 -0.01047 0.01047 0.00468
|
|
298 13F+3 -0.00493 -0.00523 0.00328 -0.00376 -0.00451
|
|
299 13F-3 -0.00493 -0.00523 0.00376 -0.00328 -0.00451
|
|
300 14F 0 -0.03588 -0.03288 0.03910 -0.03910 -0.02829
|
|
301 14F+1 -0.02197 -0.02101 0.02013 -0.02688 -0.01732
|
|
302 14F-1 0.02197 0.02101 -0.02688 0.02013 0.01732
|
|
303 14F+2 0.00000 0.00000 0.00372 0.00372 0.00000
|
|
304 14F-2 -0.03896 -0.07428 0.07428 -0.07428 -0.01938
|
|
305 14F+3 0.02837 0.03319 -0.02599 0.02864 0.02237
|
|
306 14F-3 0.02837 0.03319 -0.02864 0.02599 0.02237
|
|
307 15G 0 -0.00239 -0.00150 0.00103 -0.00103 -0.00299
|
|
308 15G+1 0.00059 0.00153 0.00045 0.00030 0.00065
|
|
309 15G-1 -0.00059 -0.00153 0.00030 0.00045 -0.00065
|
|
310 15G+2 0.00000 0.00000 -0.00042 -0.00042 0.00000
|
|
311 15G-2 -0.00168 -0.00084 0.00153 -0.00153 -0.00183
|
|
312 15G+3 0.00157 0.00105 -0.00181 0.00078 0.00171
|
|
313 15G-3 0.00157 0.00105 -0.00078 0.00181 0.00171
|
|
314 15G+4 -0.00202 -0.00063 0.00119 -0.00119 -0.00253
|
|
315 15G-4 0.00000 0.00000 -0.00106 -0.00106 0.00000
|
|
56 57 58 59 60
|
|
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 1.40501 1.40501 1.40501 1.41809 1.41809
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.07125 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 -0.07125 0.00000 0.00000
|
|
10 8PZ -0.07125 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.01065 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.01065 0.00000 0.00000
|
|
13 9PZ 0.01065 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 -0.32618 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 -0.32618 0.00000 0.00000
|
|
16 10PZ -0.32618 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 2.53600 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 2.53600 0.00000 0.00000
|
|
19 11PZ 2.53600 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 14.49287 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 14.49287 0.00000 0.00000
|
|
22 12PZ 14.49287 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.95289 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.95289 0.00000 0.00000
|
|
25 13PZ 0.95289 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 7.03803 0.00000 0.00000
|
|
28 14D-1 0.00000 7.03803 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 7.03803 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 4.06601 0.00000 0.00000
|
|
33 15D-1 0.00000 4.06601 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 4.06601 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.00476 0.00000 0.00000
|
|
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|
288 12D 0 0.10657 0.05329 -0.05329 -0.35696 0.00000
|
|
289 12D+1 -0.29010 0.29010 -0.20777 0.00000 0.26848
|
|
290 12D-1 0.29010 -0.20777 0.29010 -0.26848 0.26848
|
|
291 12D+2 0.00000 -0.09230 -0.09230 0.20609 -0.41218
|
|
292 12D-2 -0.20777 0.29010 -0.29010 -0.26848 0.00000
|
|
293 13F 0 0.00079 -0.00407 0.00407 0.00406 0.00000
|
|
294 13F+1 0.00435 -0.00048 0.00064 -0.00871 -0.00374
|
|
295 13F-1 -0.00435 0.00064 -0.00048 0.01083 -0.00374
|
|
296 13F+2 0.00000 0.00234 0.00234 -0.00788 0.01370
|
|
297 13F-2 0.00574 -0.00574 0.00574 0.00000 0.00000
|
|
298 13F+3 -0.00178 0.00062 -0.00465 -0.00162 -0.00803
|
|
299 13F-3 -0.00178 0.00465 -0.00062 -0.00839 0.00803
|
|
300 14F 0 -0.01005 0.03556 -0.03556 -0.02699 0.00000
|
|
301 14F+1 -0.03658 0.00615 -0.00697 0.05893 0.02587
|
|
302 14F-1 0.03658 -0.00697 0.00615 -0.07592 0.02587
|
|
303 14F+2 0.00000 -0.01873 -0.01873 0.05363 -0.09603
|
|
304 14F-2 -0.05205 0.05205 -0.05205 0.00000 0.00000
|
|
305 14F+3 0.01664 -0.00795 0.03958 0.01150 0.05418
|
|
306 14F-3 0.01664 -0.03958 0.00795 0.05881 -0.05418
|
|
307 15G 0 -0.00043 0.00100 -0.00100 0.00067 0.00000
|
|
308 15G+1 -0.00009 -0.00068 0.00028 0.00027 0.00029
|
|
309 15G-1 0.00009 0.00028 -0.00068 -0.00033 0.00029
|
|
310 15G+2 0.00000 0.00051 0.00051 0.00060 -0.00120
|
|
311 15G-2 -0.00079 0.00083 -0.00083 0.00088 0.00000
|
|
312 15G+3 0.00093 -0.00063 0.00073 -0.00010 0.00083
|
|
313 15G-3 0.00093 -0.00073 0.00063 0.00082 -0.00083
|
|
314 15G+4 -0.00113 0.00046 -0.00046 -0.00079 0.00000
|
|
315 15G-4 0.00000 0.00041 0.00041 -0.00002 0.00029
|
|
61 62 63 64 65
|
|
(T1)--V (E)--V (E)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 1.41809 1.52459 1.52459 1.57465 1.57465
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.03577
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.03577 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 -0.00123
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.00123 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.12124
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.12124 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 -0.90609
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 -0.90609 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 7.37568
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 7.37568 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.64007
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.64007 0.00000
|
|
26 14D 0 0.00000 1.41475 0.27339 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 3.31735
|
|
29 14D+2 0.00000 -0.27339 1.41475 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 3.31735 0.00000
|
|
31 15D 0 0.00000 1.05181 0.20326 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 -1.36363
|
|
34 15D+2 0.00000 -0.20326 1.05181 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 -1.36363 0.00000
|
|
36 16D 0 0.00000 -0.08638 -0.01669 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.26347
|
|
39 16D+2 0.00000 0.01669 -0.08638 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.26347 0.00000
|
|
41 17D 0 0.00000 0.03738 0.00722 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00869
|
|
44 17D+2 0.00000 -0.00722 0.03738 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00869 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 -2.02990 0.00000
|
|
47 18F+1 -0.26923 0.00000 0.00000 0.00000 1.24305
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 -0.20855 0.00000 0.00000 0.00000 -1.60478
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 2.35377 0.00000
|
|
54 19F+1 2.09964 0.00000 0.00000 0.00000 -1.44138
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 1.62637 0.00000 0.00000 0.00000 1.86082
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 -0.21828 0.00000
|
|
61 20F+1 -0.20343 0.00000 0.00000 0.00000 0.13367
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 -0.15758 0.00000 0.00000 0.00000 -0.17257
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 -0.65714 -0.12699 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.73340 0.00000 0.00000 0.00000 -0.23542
|
|
70 21G+2 0.00000 -0.19673 1.01804 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.66586 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.27720 0.00000 0.00000 0.00000 0.62286
|
|
74 21G+4 0.00000 0.77754 0.15025 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.06487 0.01254 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.07119 0.00000 0.00000 0.00000 0.01008
|
|
79 22G+2 0.00000 0.01942 -0.10049 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 -0.02851 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.02691 0.00000 0.00000 0.00000 -0.02667
|
|
83 22G+4 0.00000 -0.07675 -0.01483 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 -0.16323 0.00000
|
|
86 23H+1 0.01969 0.00000 0.00000 0.00000 0.02243
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.15930 0.03078 0.00000 0.00000
|
|
90 23H+3 -0.00911 0.00000 0.00000 0.00000 0.22625
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.17711 0.00000
|
|
93 23H-4 0.00000 -0.03078 0.15930 0.00000 0.00000
|
|
94 23H+5 -0.02038 0.00000 0.00000 0.00000 -0.07951
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 0.00000 0.01325 0.01325
|
|
97 2S 0.00000 0.00000 0.00000 -0.13712 -0.13712
|
|
98 3S 0.00000 0.00000 0.00000 1.06658 1.06658
|
|
99 4S 0.00000 0.00000 0.00000 -4.73737 -4.73737
|
|
100 5S 0.00000 0.00000 0.00000 -0.08288 -0.08288
|
|
101 6PX 0.00000 0.00115 -0.00133 -0.00403 0.00110
|
|
102 6PY -0.00194 0.00057 0.00166 -0.00403 -0.00403
|
|
103 6PZ 0.00194 -0.00173 -0.00033 0.00110 -0.00403
|
|
104 7PX 0.00000 -0.00952 0.01098 0.02294 0.02727
|
|
105 7PY -0.01044 -0.00475 -0.01373 0.02294 0.02294
|
|
106 7PZ 0.01044 0.01427 0.00276 0.02727 0.02294
|
|
107 8PX 0.00000 0.05008 -0.05774 -0.21836 -0.22439
|
|
108 8PY 0.02142 0.02496 0.07224 -0.21836 -0.21836
|
|
109 8PZ -0.02142 -0.07504 -0.01450 -0.22439 -0.21836
|
|
110 9PX 0.00000 0.51950 -0.59894 0.72984 0.01885
|
|
111 9PY 0.65402 0.25895 0.74937 0.72984 0.72984
|
|
112 9PZ -0.65402 -0.77845 -0.15043 0.01885 0.72984
|
|
113 10D 0 0.00038 -0.01666 -0.00322 0.00526 -0.00263
|
|
114 10D+1 0.00133 0.00463 0.01341 -0.00374 -0.00374
|
|
115 10D-1 0.00000 0.00930 -0.01072 -0.00374 0.00176
|
|
116 10D+2 0.00022 0.00322 -0.01666 0.00000 0.00456
|
|
117 10D-2 -0.00133 -0.01393 -0.00269 0.00176 -0.00374
|
|
118 11D 0 -0.01881 0.06432 0.01243 -0.03590 0.01795
|
|
119 11D+1 -0.01790 -0.02031 -0.05877 0.02006 0.02006
|
|
120 11D-1 0.00000 -0.04075 0.04698 0.02006 0.00691
|
|
121 11D+2 -0.01086 -0.01243 0.06432 0.00000 -0.03109
|
|
122 11D-2 0.01790 0.06106 0.01180 0.00691 0.02006
|
|
123 12D 0 0.35696 0.03971 0.00767 0.47132 -0.23566
|
|
124 12D+1 0.26848 0.09631 0.27872 0.15319 0.15319
|
|
125 12D-1 0.00000 0.19322 -0.22277 0.15319 -0.06743
|
|
126 12D+2 0.20609 -0.00767 0.03971 0.00000 0.40818
|
|
127 12D-2 -0.26848 -0.28953 -0.05595 -0.06743 0.15319
|
|
128 13F 0 0.00406 0.00819 0.00158 0.00509 -0.00050
|
|
129 13F+1 0.01083 0.00455 -0.00282 0.00751 -0.00311
|
|
130 13F-1 0.00871 0.00317 0.00431 0.00751 -0.00690
|
|
131 13F+2 0.00788 -0.00038 0.00197 0.00000 0.00912
|
|
132 13F-2 0.00000 0.00000 0.00000 -0.00317 -0.00317
|
|
133 13F+3 0.00839 -0.00339 0.00579 0.00519 0.00402
|
|
134 13F-3 -0.00162 0.00099 0.00664 -0.00519 0.00598
|
|
135 14F 0 -0.02699 -0.05517 -0.01066 -0.03526 0.01727
|
|
136 14F+1 -0.07592 -0.04081 0.01015 -0.06769 0.02159
|
|
137 14F-1 -0.05893 -0.03409 -0.02462 -0.06769 0.04654
|
|
138 14F+2 -0.05363 0.00580 -0.03003 0.00000 -0.07225
|
|
139 14F-2 0.00000 0.00000 0.00000 0.00481 0.00481
|
|
140 14F+3 -0.05881 0.01496 -0.04583 -0.03059 -0.02788
|
|
141 14F-3 0.01150 0.00319 -0.04810 0.03059 -0.05789
|
|
142 15G 0 -0.00067 -0.00065 -0.00013 -0.00096 -0.00020
|
|
143 15G+1 0.00033 0.00084 0.00007 0.00172 -0.00103
|
|
144 15G-1 0.00027 0.00081 0.00024 0.00172 -0.00039
|
|
145 15G+2 0.00060 -0.00019 0.00101 0.00000 0.00068
|
|
146 15G-2 0.00088 0.00096 0.00019 0.00110 -0.00099
|
|
147 15G+3 0.00082 0.00002 0.00096 0.00040 0.00144
|
|
148 15G-3 0.00010 -0.00038 0.00088 -0.00040 0.00103
|
|
149 15G+4 0.00079 0.00077 0.00015 0.00022 -0.00068
|
|
150 15G-4 0.00002 -0.00016 0.00081 0.00000 0.00147
|
|
151 3 H 1S 0.00000 0.00000 0.00000 0.01325 -0.01325
|
|
152 2S 0.00000 0.00000 0.00000 -0.13712 0.13712
|
|
153 3S 0.00000 0.00000 0.00000 1.06658 -1.06658
|
|
154 4S 0.00000 0.00000 0.00000 -4.73737 4.73737
|
|
155 5S 0.00000 0.00000 0.00000 -0.08288 0.08288
|
|
156 6PX 0.00000 -0.00115 0.00133 0.00403 0.00110
|
|
157 6PY -0.00194 -0.00057 -0.00166 0.00403 -0.00403
|
|
158 6PZ -0.00194 -0.00173 -0.00033 0.00110 0.00403
|
|
159 7PX 0.00000 0.00952 -0.01098 -0.02294 0.02727
|
|
160 7PY -0.01044 0.00475 0.01373 -0.02294 0.02294
|
|
161 7PZ -0.01044 0.01427 0.00276 0.02727 -0.02294
|
|
162 8PX 0.00000 -0.05008 0.05774 0.21836 -0.22439
|
|
163 8PY 0.02142 -0.02496 -0.07224 0.21836 -0.21836
|
|
164 8PZ 0.02142 -0.07504 -0.01450 -0.22439 0.21836
|
|
165 9PX 0.00000 -0.51950 0.59894 -0.72984 0.01885
|
|
166 9PY 0.65402 -0.25895 -0.74937 -0.72984 0.72984
|
|
167 9PZ 0.65402 -0.77845 -0.15043 0.01885 -0.72984
|
|
168 10D 0 -0.00038 -0.01666 -0.00322 0.00526 0.00263
|
|
169 10D+1 0.00133 -0.00463 -0.01341 0.00374 -0.00374
|
|
170 10D-1 0.00000 -0.00930 0.01072 0.00374 0.00176
|
|
171 10D+2 -0.00022 0.00322 -0.01666 0.00000 -0.00456
|
|
172 10D-2 0.00133 -0.01393 -0.00269 0.00176 0.00374
|
|
173 11D 0 0.01881 0.06432 0.01243 -0.03590 -0.01795
|
|
174 11D+1 -0.01790 0.02031 0.05877 -0.02006 0.02006
|
|
175 11D-1 0.00000 0.04075 -0.04698 -0.02006 0.00691
|
|
176 11D+2 0.01086 -0.01243 0.06432 0.00000 0.03109
|
|
177 11D-2 -0.01790 0.06106 0.01180 0.00691 -0.02006
|
|
178 12D 0 -0.35696 0.03971 0.00767 0.47132 0.23566
|
|
179 12D+1 0.26848 -0.09631 -0.27872 -0.15319 0.15319
|
|
180 12D-1 0.00000 -0.19322 0.22277 -0.15319 -0.06743
|
|
181 12D+2 -0.20609 -0.00767 0.03971 0.00000 -0.40818
|
|
182 12D-2 0.26848 -0.28953 -0.05595 -0.06743 -0.15319
|
|
183 13F 0 -0.00406 0.00819 0.00158 0.00509 0.00050
|
|
184 13F+1 0.01083 -0.00455 0.00282 -0.00751 -0.00311
|
|
185 13F-1 0.00871 -0.00317 -0.00431 -0.00751 -0.00690
|
|
186 13F+2 -0.00788 -0.00038 0.00197 0.00000 -0.00912
|
|
187 13F-2 0.00000 0.00000 0.00000 -0.00317 0.00317
|
|
188 13F+3 0.00839 0.00339 -0.00579 -0.00519 0.00402
|
|
189 13F-3 -0.00162 -0.00099 -0.00664 0.00519 0.00598
|
|
190 14F 0 0.02699 -0.05517 -0.01066 -0.03526 -0.01727
|
|
191 14F+1 -0.07592 0.04081 -0.01015 0.06769 0.02159
|
|
192 14F-1 -0.05893 0.03409 0.02462 0.06769 0.04654
|
|
193 14F+2 0.05363 0.00580 -0.03003 0.00000 0.07225
|
|
194 14F-2 0.00000 0.00000 0.00000 0.00481 -0.00481
|
|
195 14F+3 -0.05881 -0.01496 0.04583 0.03059 -0.02788
|
|
196 14F-3 0.01150 -0.00319 0.04810 -0.03059 -0.05789
|
|
197 15G 0 0.00067 -0.00065 -0.00013 -0.00096 0.00020
|
|
198 15G+1 0.00033 -0.00084 -0.00007 -0.00172 -0.00103
|
|
199 15G-1 0.00027 -0.00081 -0.00024 -0.00172 -0.00039
|
|
200 15G+2 -0.00060 -0.00019 0.00101 0.00000 -0.00068
|
|
201 15G-2 -0.00088 0.00096 0.00019 0.00110 0.00099
|
|
202 15G+3 0.00082 -0.00002 -0.00096 -0.00040 0.00144
|
|
203 15G-3 0.00010 0.00038 -0.00088 0.00040 0.00103
|
|
204 15G+4 -0.00079 0.00077 0.00015 0.00022 0.00068
|
|
205 15G-4 -0.00002 -0.00016 0.00081 0.00000 -0.00147
|
|
206 4 H 1S 0.00000 0.00000 0.00000 -0.01325 -0.01325
|
|
207 2S 0.00000 0.00000 0.00000 0.13712 0.13712
|
|
208 3S 0.00000 0.00000 0.00000 -1.06658 -1.06658
|
|
209 4S 0.00000 0.00000 0.00000 4.73737 4.73737
|
|
210 5S 0.00000 0.00000 0.00000 0.08288 0.08288
|
|
211 6PX 0.00000 -0.00115 0.00133 -0.00403 0.00110
|
|
212 6PY 0.00194 0.00057 0.00166 0.00403 0.00403
|
|
213 6PZ 0.00194 0.00173 0.00033 0.00110 -0.00403
|
|
214 7PX 0.00000 0.00952 -0.01098 0.02294 0.02727
|
|
215 7PY 0.01044 -0.00475 -0.01373 -0.02294 -0.02294
|
|
216 7PZ 0.01044 -0.01427 -0.00276 0.02727 0.02294
|
|
217 8PX 0.00000 -0.05008 0.05774 -0.21836 -0.22439
|
|
218 8PY -0.02142 0.02496 0.07224 0.21836 0.21836
|
|
219 8PZ -0.02142 0.07504 0.01450 -0.22439 -0.21836
|
|
220 9PX 0.00000 -0.51950 0.59894 0.72984 0.01885
|
|
221 9PY -0.65402 0.25895 0.74937 -0.72984 -0.72984
|
|
222 9PZ -0.65402 0.77845 0.15043 0.01885 0.72984
|
|
223 10D 0 -0.00038 -0.01666 -0.00322 -0.00526 0.00263
|
|
224 10D+1 -0.00133 0.00463 0.01341 0.00374 0.00374
|
|
225 10D-1 0.00000 -0.00930 0.01072 -0.00374 0.00176
|
|
226 10D+2 -0.00022 0.00322 -0.01666 0.00000 -0.00456
|
|
227 10D-2 -0.00133 0.01393 0.00269 0.00176 -0.00374
|
|
228 11D 0 0.01881 0.06432 0.01243 0.03590 -0.01795
|
|
229 11D+1 0.01790 -0.02031 -0.05877 -0.02006 -0.02006
|
|
230 11D-1 0.00000 0.04075 -0.04698 0.02006 0.00691
|
|
231 11D+2 0.01086 -0.01243 0.06432 0.00000 0.03109
|
|
232 11D-2 0.01790 -0.06106 -0.01180 0.00691 0.02006
|
|
233 12D 0 -0.35696 0.03971 0.00767 -0.47132 0.23566
|
|
234 12D+1 -0.26848 0.09631 0.27872 -0.15319 -0.15319
|
|
235 12D-1 0.00000 -0.19322 0.22277 0.15319 -0.06743
|
|
236 12D+2 -0.20609 -0.00767 0.03971 0.00000 -0.40818
|
|
237 12D-2 -0.26848 0.28953 0.05595 -0.06743 0.15319
|
|
238 13F 0 0.00406 -0.00819 -0.00158 0.00509 -0.00050
|
|
239 13F+1 0.01083 -0.00455 0.00282 0.00751 -0.00311
|
|
240 13F-1 -0.00871 0.00317 0.00431 -0.00751 0.00690
|
|
241 13F+2 0.00788 0.00038 -0.00197 0.00000 0.00912
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00317 0.00317
|
|
243 13F+3 0.00839 0.00339 -0.00579 0.00519 0.00402
|
|
244 13F-3 0.00162 0.00099 0.00664 0.00519 -0.00598
|
|
245 14F 0 -0.02699 0.05517 0.01066 -0.03526 0.01727
|
|
246 14F+1 -0.07592 0.04081 -0.01015 -0.06769 0.02159
|
|
247 14F-1 0.05893 -0.03409 -0.02462 0.06769 -0.04654
|
|
248 14F+2 -0.05363 -0.00580 0.03003 0.00000 -0.07225
|
|
249 14F-2 0.00000 0.00000 0.00000 -0.00481 -0.00481
|
|
250 14F+3 -0.05881 -0.01496 0.04583 -0.03059 -0.02788
|
|
251 14F-3 -0.01150 0.00319 -0.04810 -0.03059 0.05789
|
|
252 15G 0 0.00067 -0.00065 -0.00013 0.00096 0.00020
|
|
253 15G+1 -0.00033 0.00084 0.00007 -0.00172 0.00103
|
|
254 15G-1 0.00027 -0.00081 -0.00024 0.00172 -0.00039
|
|
255 15G+2 -0.00060 -0.00019 0.00101 0.00000 -0.00068
|
|
256 15G-2 0.00088 -0.00096 -0.00019 0.00110 -0.00099
|
|
257 15G+3 -0.00082 0.00002 0.00096 -0.00040 -0.00144
|
|
258 15G-3 0.00010 0.00038 -0.00088 -0.00040 0.00103
|
|
259 15G+4 -0.00079 0.00077 0.00015 -0.00022 0.00068
|
|
260 15G-4 0.00002 0.00016 -0.00081 0.00000 0.00147
|
|
261 5 H 1S 0.00000 0.00000 0.00000 -0.01325 0.01325
|
|
262 2S 0.00000 0.00000 0.00000 0.13712 -0.13712
|
|
263 3S 0.00000 0.00000 0.00000 -1.06658 1.06658
|
|
264 4S 0.00000 0.00000 0.00000 4.73737 -4.73737
|
|
265 5S 0.00000 0.00000 0.00000 0.08288 -0.08288
|
|
266 6PX 0.00000 0.00115 -0.00133 0.00403 0.00110
|
|
267 6PY 0.00194 -0.00057 -0.00166 -0.00403 0.00403
|
|
268 6PZ -0.00194 0.00173 0.00033 0.00110 0.00403
|
|
269 7PX 0.00000 -0.00952 0.01098 -0.02294 0.02727
|
|
270 7PY 0.01044 0.00475 0.01373 0.02294 -0.02294
|
|
271 7PZ -0.01044 -0.01427 -0.00276 0.02727 -0.02294
|
|
272 8PX 0.00000 0.05008 -0.05774 0.21836 -0.22439
|
|
273 8PY -0.02142 -0.02496 -0.07224 -0.21836 0.21836
|
|
274 8PZ 0.02142 0.07504 0.01450 -0.22439 0.21836
|
|
275 9PX 0.00000 0.51950 -0.59894 -0.72984 0.01885
|
|
276 9PY -0.65402 -0.25895 -0.74937 0.72984 -0.72984
|
|
277 9PZ 0.65402 0.77845 0.15043 0.01885 -0.72984
|
|
278 10D 0 0.00038 -0.01666 -0.00322 -0.00526 -0.00263
|
|
279 10D+1 -0.00133 -0.00463 -0.01341 -0.00374 0.00374
|
|
280 10D-1 0.00000 0.00930 -0.01072 0.00374 0.00176
|
|
281 10D+2 0.00022 0.00322 -0.01666 0.00000 0.00456
|
|
282 10D-2 0.00133 0.01393 0.00269 0.00176 0.00374
|
|
283 11D 0 -0.01881 0.06432 0.01243 0.03590 0.01795
|
|
284 11D+1 0.01790 0.02031 0.05877 0.02006 -0.02006
|
|
285 11D-1 0.00000 -0.04075 0.04698 -0.02006 0.00691
|
|
286 11D+2 -0.01086 -0.01243 0.06432 0.00000 -0.03109
|
|
287 11D-2 -0.01790 -0.06106 -0.01180 0.00691 -0.02006
|
|
288 12D 0 0.35696 0.03971 0.00767 -0.47132 -0.23566
|
|
289 12D+1 -0.26848 -0.09631 -0.27872 0.15319 -0.15319
|
|
290 12D-1 0.00000 0.19322 -0.22277 -0.15319 -0.06743
|
|
291 12D+2 0.20609 -0.00767 0.03971 0.00000 0.40818
|
|
292 12D-2 0.26848 0.28953 0.05595 -0.06743 -0.15319
|
|
293 13F 0 -0.00406 -0.00819 -0.00158 0.00509 0.00050
|
|
294 13F+1 0.01083 0.00455 -0.00282 -0.00751 -0.00311
|
|
295 13F-1 -0.00871 -0.00317 -0.00431 0.00751 0.00690
|
|
296 13F+2 -0.00788 0.00038 -0.00197 0.00000 -0.00912
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00317 -0.00317
|
|
298 13F+3 0.00839 -0.00339 0.00579 -0.00519 0.00402
|
|
299 13F-3 0.00162 -0.00099 -0.00664 -0.00519 -0.00598
|
|
300 14F 0 0.02699 0.05517 0.01066 -0.03526 -0.01727
|
|
301 14F+1 -0.07592 -0.04081 0.01015 0.06769 0.02159
|
|
302 14F-1 0.05893 0.03409 0.02462 -0.06769 -0.04654
|
|
303 14F+2 0.05363 -0.00580 0.03003 0.00000 0.07225
|
|
304 14F-2 0.00000 0.00000 0.00000 -0.00481 0.00481
|
|
305 14F+3 -0.05881 0.01496 -0.04583 0.03059 -0.02788
|
|
306 14F-3 -0.01150 -0.00319 0.04810 0.03059 0.05789
|
|
307 15G 0 -0.00067 -0.00065 -0.00013 0.00096 -0.00020
|
|
308 15G+1 -0.00033 -0.00084 -0.00007 0.00172 0.00103
|
|
309 15G-1 0.00027 0.00081 0.00024 -0.00172 -0.00039
|
|
310 15G+2 0.00060 -0.00019 0.00101 0.00000 0.00068
|
|
311 15G-2 -0.00088 -0.00096 -0.00019 0.00110 0.00099
|
|
312 15G+3 -0.00082 -0.00002 -0.00096 0.00040 -0.00144
|
|
313 15G-3 0.00010 -0.00038 0.00088 0.00040 0.00103
|
|
314 15G+4 0.00079 0.00077 0.00015 -0.00022 -0.00068
|
|
315 15G-4 -0.00002 0.00016 -0.00081 0.00000 -0.00147
|
|
66 67 68 69 70
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T1)--V
|
|
Eigenvalues -- 1.57465 1.72994 1.72994 1.72994 1.75537
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 -0.12810 0.00000
|
|
9 8PY 0.03577 0.00000 -0.12810 0.00000 0.00000
|
|
10 8PZ 0.00000 -0.12810 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 -0.06046 0.00000
|
|
12 9PY -0.00123 0.00000 -0.06046 0.00000 0.00000
|
|
13 9PZ 0.00000 -0.06046 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 -0.55949 0.00000
|
|
15 10PY 0.12124 0.00000 -0.55949 0.00000 0.00000
|
|
16 10PZ 0.00000 -0.55949 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 1.49306 0.00000
|
|
18 11PY -0.90609 0.00000 1.49306 0.00000 0.00000
|
|
19 11PZ 0.00000 1.49306 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 3.65771 0.00000
|
|
21 12PY 7.37568 0.00000 3.65771 0.00000 0.00000
|
|
22 12PZ 0.00000 3.65771 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 -0.15081 0.00000
|
|
24 13PY 0.64007 0.00000 -0.15081 0.00000 0.00000
|
|
25 13PZ 0.00000 -0.15081 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 3.31735 0.00000 -0.41848 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 -0.41848 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 -0.41848 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 -1.36363 0.00000 0.87832 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.87832 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.87832 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.26347 0.00000 -0.07989 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.07989 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.07989 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00869 0.00000 0.03350 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.03350 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.03350 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.74003 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.45317 1.82776
|
|
48 18F-1 1.24305 0.00000 -0.45317 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.58504 1.41577
|
|
52 18F-3 1.60478 0.00000 -0.58504 0.00000 0.00000
|
|
53 19F 0 0.00000 -0.74790 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.45799 0.16862
|
|
55 19F-1 -1.44138 0.00000 0.45799 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 -0.59127 0.13061
|
|
59 19F-3 -1.86082 0.00000 0.59127 0.00000 0.00000
|
|
60 20F 0 0.00000 0.07977 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.04885 0.00422
|
|
62 20F-1 0.13367 0.00000 -0.04885 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.06307 0.00327
|
|
66 20F-3 0.17257 0.00000 -0.06307 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 -0.23542 0.00000 -0.83940 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 -0.83940 0.96384
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 2.37419 0.00000 0.00000 0.00000
|
|
72 21G+3 -0.62286 0.00000 -2.22085 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 2.22085 0.36430
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.01008 0.00000 0.01483 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.01483 -0.08904
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 -0.04195 0.00000 0.00000 0.00000
|
|
81 22G+3 0.02667 0.00000 0.03924 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 -0.03924 -0.03365
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.23546 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.20074 -0.01872
|
|
87 23H-1 0.02243 0.00000 -0.20074 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00265 0.00867
|
|
91 23H-3 -0.22625 0.00000 -0.00265 0.00000 0.00000
|
|
92 23H+4 0.00000 -0.15144 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.19512 0.01938
|
|
95 23H-5 -0.07951 0.00000 -0.19512 0.00000 0.00000
|
|
96 2 H 1S 0.01325 -0.00668 -0.00668 -0.00668 0.00000
|
|
97 2S -0.13712 0.15838 0.15838 0.15838 0.00000
|
|
98 3S 1.06658 -2.07697 -2.07697 -2.07697 0.00000
|
|
99 4S -4.73737 0.52149 0.52149 0.52149 0.00000
|
|
100 5S -0.08288 -0.30276 -0.30276 -0.30276 0.00000
|
|
101 6PX -0.00403 0.00191 0.00191 -0.00462 0.00000
|
|
102 6PY 0.00110 0.00191 -0.00462 0.00191 -0.00147
|
|
103 6PZ -0.00403 -0.00462 0.00191 0.00191 0.00147
|
|
104 7PX 0.02294 -0.03305 -0.03305 0.02087 0.00000
|
|
105 7PY 0.02727 -0.03305 0.02087 -0.03305 0.00207
|
|
106 7PZ 0.02294 0.02087 -0.03305 -0.03305 -0.00207
|
|
107 8PX -0.21836 0.39699 0.39699 0.10969 0.00000
|
|
108 8PY -0.22439 0.39699 0.10969 0.39699 -0.01897
|
|
109 8PZ -0.21836 0.10969 0.39699 0.39699 0.01897
|
|
110 9PX 0.72984 0.48290 0.48290 -1.03848 0.00000
|
|
111 9PY 0.01885 0.48290 -1.03848 0.48290 1.06750
|
|
112 9PZ 0.72984 -1.03848 0.48290 0.48290 -1.06750
|
|
113 10D 0 -0.00263 -0.00582 0.00291 0.00291 0.01919
|
|
114 10D+1 0.00176 0.01080 0.00013 0.01080 -0.01662
|
|
115 10D-1 -0.00374 0.01080 0.01080 0.00013 0.00000
|
|
116 10D+2 -0.00456 0.00000 0.00504 -0.00504 0.01108
|
|
117 10D-2 -0.00374 0.00013 0.01080 0.01080 0.01662
|
|
118 11D 0 0.01795 0.01499 -0.00749 -0.00749 -0.09247
|
|
119 11D+1 0.00691 -0.06081 -0.00488 -0.06081 0.07049
|
|
120 11D-1 0.02006 -0.06081 -0.06081 -0.00488 0.00000
|
|
121 11D+2 0.03109 0.00000 -0.01298 0.01298 -0.05339
|
|
122 11D-2 0.02006 -0.00488 -0.06081 -0.06081 -0.07049
|
|
123 12D 0 -0.23566 0.30193 -0.15096 -0.15096 0.45819
|
|
124 12D+1 -0.06743 0.17017 -0.34110 0.17017 -0.17841
|
|
125 12D-1 0.15319 0.17017 0.17017 -0.34110 0.00000
|
|
126 12D+2 -0.40818 0.00000 -0.26147 0.26147 0.26454
|
|
127 12D-2 0.15319 -0.34110 0.17017 0.17017 0.17841
|
|
128 13F 0 -0.00050 0.00381 -0.00258 -0.00258 -0.00133
|
|
129 13F+1 -0.00690 0.00461 -0.00145 -0.00233 0.00314
|
|
130 13F-1 -0.00311 0.00461 -0.00233 -0.00145 0.00236
|
|
131 13F+2 -0.00912 0.00000 -0.00384 0.00384 0.00401
|
|
132 13F-2 -0.00317 0.00014 0.00014 0.00014 0.00000
|
|
133 13F+3 -0.00598 0.00031 -0.00439 0.00301 0.00243
|
|
134 13F-3 -0.00402 -0.00031 -0.00301 0.00439 -0.00351
|
|
135 14F 0 0.01727 -0.03874 0.00902 0.00902 0.00626
|
|
136 14F+1 0.04654 -0.03869 0.02765 0.02372 -0.01970
|
|
137 14F-1 0.02159 -0.03869 0.02372 0.02765 -0.01503
|
|
138 14F+2 0.07225 0.00000 0.04196 -0.04196 -0.02386
|
|
139 14F-2 0.00481 0.01786 0.01786 0.01786 0.00000
|
|
140 14F+3 0.05789 -0.01857 0.03282 -0.03063 -0.01526
|
|
141 14F-3 0.02788 0.01857 0.03063 -0.03282 0.01956
|
|
142 15G 0 -0.00020 -0.00016 0.00131 0.00131 0.00045
|
|
143 15G+1 -0.00039 0.00128 -0.00009 0.00015 -0.00095
|
|
144 15G-1 -0.00103 0.00128 0.00015 -0.00009 0.00015
|
|
145 15G+2 -0.00068 0.00000 -0.00132 0.00132 -0.00040
|
|
146 15G-2 -0.00099 0.00024 -0.00202 -0.00202 -0.00055
|
|
147 15G+3 -0.00103 0.00168 -0.00023 0.00211 -0.00023
|
|
148 15G-3 -0.00144 -0.00168 -0.00211 0.00023 0.00006
|
|
149 15G+4 -0.00068 0.00186 0.00011 0.00011 -0.00053
|
|
150 15G-4 -0.00147 0.00000 -0.00061 0.00061 -0.00081
|
|
151 3 H 1S -0.01325 -0.00668 0.00668 0.00668 0.00000
|
|
152 2S 0.13712 0.15838 -0.15838 -0.15838 0.00000
|
|
153 3S -1.06658 -2.07697 2.07697 2.07697 0.00000
|
|
154 4S 4.73737 0.52149 -0.52149 -0.52149 0.00000
|
|
155 5S 0.08288 -0.30276 0.30276 0.30276 0.00000
|
|
156 6PX -0.00403 -0.00191 0.00191 -0.00462 0.00000
|
|
157 6PY 0.00110 -0.00191 -0.00462 0.00191 -0.00147
|
|
158 6PZ 0.00403 -0.00462 -0.00191 -0.00191 -0.00147
|
|
159 7PX 0.02294 0.03305 -0.03305 0.02087 0.00000
|
|
160 7PY 0.02727 0.03305 0.02087 -0.03305 0.00207
|
|
161 7PZ -0.02294 0.02087 0.03305 0.03305 0.00207
|
|
162 8PX -0.21836 -0.39699 0.39699 0.10969 0.00000
|
|
163 8PY -0.22439 -0.39699 0.10969 0.39699 -0.01897
|
|
164 8PZ 0.21836 0.10969 -0.39699 -0.39699 -0.01897
|
|
165 9PX 0.72984 -0.48290 0.48290 -1.03848 0.00000
|
|
166 9PY 0.01885 -0.48290 -1.03848 0.48290 1.06750
|
|
167 9PZ -0.72984 -1.03848 -0.48290 -0.48290 1.06750
|
|
168 10D 0 0.00263 -0.00582 -0.00291 -0.00291 -0.01919
|
|
169 10D+1 0.00176 -0.01080 0.00013 0.01080 -0.01662
|
|
170 10D-1 -0.00374 -0.01080 0.01080 0.00013 0.00000
|
|
171 10D+2 0.00456 0.00000 -0.00504 0.00504 -0.01108
|
|
172 10D-2 0.00374 0.00013 -0.01080 -0.01080 -0.01662
|
|
173 11D 0 -0.01795 0.01499 0.00749 0.00749 0.09247
|
|
174 11D+1 0.00691 0.06081 -0.00488 -0.06081 0.07049
|
|
175 11D-1 0.02006 0.06081 -0.06081 -0.00488 0.00000
|
|
176 11D+2 -0.03109 0.00000 0.01298 -0.01298 0.05339
|
|
177 11D-2 -0.02006 -0.00488 0.06081 0.06081 0.07049
|
|
178 12D 0 0.23566 0.30193 0.15096 0.15096 -0.45819
|
|
179 12D+1 -0.06743 -0.17017 -0.34110 0.17017 -0.17841
|
|
180 12D-1 0.15319 -0.17017 0.17017 -0.34110 0.00000
|
|
181 12D+2 0.40818 0.00000 0.26147 -0.26147 -0.26454
|
|
182 12D-2 -0.15319 -0.34110 -0.17017 -0.17017 -0.17841
|
|
183 13F 0 0.00050 0.00381 0.00258 0.00258 0.00133
|
|
184 13F+1 -0.00690 -0.00461 -0.00145 -0.00233 0.00314
|
|
185 13F-1 -0.00311 -0.00461 -0.00233 -0.00145 0.00236
|
|
186 13F+2 0.00912 0.00000 0.00384 -0.00384 -0.00401
|
|
187 13F-2 0.00317 0.00014 -0.00014 -0.00014 0.00000
|
|
188 13F+3 -0.00598 -0.00031 -0.00439 0.00301 0.00243
|
|
189 13F-3 -0.00402 0.00031 -0.00301 0.00439 -0.00351
|
|
190 14F 0 -0.01727 -0.03874 -0.00902 -0.00902 -0.00626
|
|
191 14F+1 0.04654 0.03869 0.02765 0.02372 -0.01970
|
|
192 14F-1 0.02159 0.03869 0.02372 0.02765 -0.01503
|
|
193 14F+2 -0.07225 0.00000 -0.04196 0.04196 0.02386
|
|
194 14F-2 -0.00481 0.01786 -0.01786 -0.01786 0.00000
|
|
195 14F+3 0.05789 0.01857 0.03282 -0.03063 -0.01526
|
|
196 14F-3 0.02788 -0.01857 0.03063 -0.03282 0.01956
|
|
197 15G 0 0.00020 -0.00016 -0.00131 -0.00131 -0.00045
|
|
198 15G+1 -0.00039 -0.00128 -0.00009 0.00015 -0.00095
|
|
199 15G-1 -0.00103 -0.00128 0.00015 -0.00009 0.00015
|
|
200 15G+2 0.00068 0.00000 0.00132 -0.00132 0.00040
|
|
201 15G-2 0.00099 0.00024 0.00202 0.00202 0.00055
|
|
202 15G+3 -0.00103 -0.00168 -0.00023 0.00211 -0.00023
|
|
203 15G-3 -0.00144 0.00168 -0.00211 0.00023 0.00006
|
|
204 15G+4 0.00068 0.00186 -0.00011 -0.00011 0.00053
|
|
205 15G-4 0.00147 0.00000 0.00061 -0.00061 0.00081
|
|
206 4 H 1S 0.01325 0.00668 -0.00668 0.00668 0.00000
|
|
207 2S -0.13712 -0.15838 0.15838 -0.15838 0.00000
|
|
208 3S 1.06658 2.07697 -2.07697 2.07697 0.00000
|
|
209 4S -4.73737 -0.52149 0.52149 -0.52149 0.00000
|
|
210 5S -0.08288 0.30276 -0.30276 0.30276 0.00000
|
|
211 6PX 0.00403 0.00191 -0.00191 -0.00462 0.00000
|
|
212 6PY 0.00110 -0.00191 -0.00462 -0.00191 0.00147
|
|
213 6PZ 0.00403 -0.00462 -0.00191 0.00191 0.00147
|
|
214 7PX -0.02294 -0.03305 0.03305 0.02087 0.00000
|
|
215 7PY 0.02727 0.03305 0.02087 0.03305 -0.00207
|
|
216 7PZ -0.02294 0.02087 0.03305 -0.03305 -0.00207
|
|
217 8PX 0.21836 0.39699 -0.39699 0.10969 0.00000
|
|
218 8PY -0.22439 -0.39699 0.10969 -0.39699 0.01897
|
|
219 8PZ 0.21836 0.10969 -0.39699 0.39699 0.01897
|
|
220 9PX -0.72984 0.48290 -0.48290 -1.03848 0.00000
|
|
221 9PY 0.01885 -0.48290 -1.03848 -0.48290 -1.06750
|
|
222 9PZ -0.72984 -1.03848 -0.48290 0.48290 -1.06750
|
|
223 10D 0 -0.00263 0.00582 0.00291 -0.00291 -0.01919
|
|
224 10D+1 0.00176 -0.01080 0.00013 -0.01080 0.01662
|
|
225 10D-1 0.00374 0.01080 -0.01080 0.00013 0.00000
|
|
226 10D+2 -0.00456 0.00000 0.00504 0.00504 -0.01108
|
|
227 10D-2 0.00374 0.00013 -0.01080 0.01080 0.01662
|
|
228 11D 0 0.01795 -0.01499 -0.00749 0.00749 0.09247
|
|
229 11D+1 0.00691 0.06081 -0.00488 0.06081 -0.07049
|
|
230 11D-1 -0.02006 -0.06081 0.06081 -0.00488 0.00000
|
|
231 11D+2 0.03109 0.00000 -0.01298 -0.01298 0.05339
|
|
232 11D-2 -0.02006 -0.00488 0.06081 -0.06081 -0.07049
|
|
233 12D 0 -0.23566 -0.30193 -0.15096 0.15096 -0.45819
|
|
234 12D+1 -0.06743 -0.17017 -0.34110 -0.17017 0.17841
|
|
235 12D-1 -0.15319 0.17017 -0.17017 -0.34110 0.00000
|
|
236 12D+2 -0.40818 0.00000 -0.26147 -0.26147 -0.26454
|
|
237 12D-2 -0.15319 -0.34110 -0.17017 0.17017 0.17841
|
|
238 13F 0 0.00050 0.00381 0.00258 -0.00258 -0.00133
|
|
239 13F+1 0.00690 0.00461 0.00145 -0.00233 0.00314
|
|
240 13F-1 -0.00311 -0.00461 -0.00233 0.00145 -0.00236
|
|
241 13F+2 0.00912 0.00000 0.00384 0.00384 0.00401
|
|
242 13F-2 -0.00317 -0.00014 0.00014 -0.00014 0.00000
|
|
243 13F+3 0.00598 0.00031 0.00439 0.00301 0.00243
|
|
244 13F-3 -0.00402 0.00031 -0.00301 -0.00439 0.00351
|
|
245 14F 0 -0.01727 -0.03874 -0.00902 0.00902 0.00626
|
|
246 14F+1 -0.04654 -0.03869 -0.02765 0.02372 -0.01970
|
|
247 14F-1 0.02159 0.03869 0.02372 -0.02765 0.01503
|
|
248 14F+2 -0.07225 0.00000 -0.04196 -0.04196 -0.02386
|
|
249 14F-2 0.00481 -0.01786 0.01786 -0.01786 0.00000
|
|
250 14F+3 -0.05789 -0.01857 -0.03282 -0.03063 -0.01526
|
|
251 14F-3 0.02788 -0.01857 0.03063 0.03282 -0.01956
|
|
252 15G 0 -0.00020 0.00016 0.00131 -0.00131 -0.00045
|
|
253 15G+1 -0.00039 -0.00128 -0.00009 -0.00015 0.00095
|
|
254 15G-1 0.00103 0.00128 -0.00015 -0.00009 0.00015
|
|
255 15G+2 -0.00068 0.00000 -0.00132 -0.00132 0.00040
|
|
256 15G-2 0.00099 0.00024 0.00202 -0.00202 -0.00055
|
|
257 15G+3 -0.00103 -0.00168 -0.00023 -0.00211 0.00023
|
|
258 15G-3 0.00144 -0.00168 0.00211 0.00023 0.00006
|
|
259 15G+4 -0.00068 -0.00186 0.00011 -0.00011 0.00053
|
|
260 15G-4 0.00147 0.00000 0.00061 0.00061 -0.00081
|
|
261 5 H 1S -0.01325 0.00668 0.00668 -0.00668 0.00000
|
|
262 2S 0.13712 -0.15838 -0.15838 0.15838 0.00000
|
|
263 3S -1.06658 2.07697 2.07697 -2.07697 0.00000
|
|
264 4S 4.73737 -0.52149 -0.52149 0.52149 0.00000
|
|
265 5S 0.08288 0.30276 0.30276 -0.30276 0.00000
|
|
266 6PX 0.00403 -0.00191 -0.00191 -0.00462 0.00000
|
|
267 6PY 0.00110 0.00191 -0.00462 -0.00191 0.00147
|
|
268 6PZ -0.00403 -0.00462 0.00191 -0.00191 -0.00147
|
|
269 7PX -0.02294 0.03305 0.03305 0.02087 0.00000
|
|
270 7PY 0.02727 -0.03305 0.02087 0.03305 -0.00207
|
|
271 7PZ 0.02294 0.02087 -0.03305 0.03305 0.00207
|
|
272 8PX 0.21836 -0.39699 -0.39699 0.10969 0.00000
|
|
273 8PY -0.22439 0.39699 0.10969 -0.39699 0.01897
|
|
274 8PZ -0.21836 0.10969 0.39699 -0.39699 -0.01897
|
|
275 9PX -0.72984 -0.48290 -0.48290 -1.03848 0.00000
|
|
276 9PY 0.01885 0.48290 -1.03848 -0.48290 -1.06750
|
|
277 9PZ 0.72984 -1.03848 0.48290 -0.48290 1.06750
|
|
278 10D 0 0.00263 0.00582 -0.00291 0.00291 0.01919
|
|
279 10D+1 0.00176 0.01080 0.00013 -0.01080 0.01662
|
|
280 10D-1 0.00374 -0.01080 -0.01080 0.00013 0.00000
|
|
281 10D+2 0.00456 0.00000 -0.00504 -0.00504 0.01108
|
|
282 10D-2 -0.00374 0.00013 0.01080 -0.01080 -0.01662
|
|
283 11D 0 -0.01795 -0.01499 0.00749 -0.00749 -0.09247
|
|
284 11D+1 0.00691 -0.06081 -0.00488 0.06081 -0.07049
|
|
285 11D-1 -0.02006 0.06081 0.06081 -0.00488 0.00000
|
|
286 11D+2 -0.03109 0.00000 0.01298 0.01298 -0.05339
|
|
287 11D-2 0.02006 -0.00488 -0.06081 0.06081 0.07049
|
|
288 12D 0 0.23566 -0.30193 0.15096 -0.15096 0.45819
|
|
289 12D+1 -0.06743 0.17017 -0.34110 -0.17017 0.17841
|
|
290 12D-1 -0.15319 -0.17017 -0.17017 -0.34110 0.00000
|
|
291 12D+2 0.40818 0.00000 0.26147 0.26147 0.26454
|
|
292 12D-2 0.15319 -0.34110 0.17017 -0.17017 -0.17841
|
|
293 13F 0 -0.00050 0.00381 -0.00258 0.00258 0.00133
|
|
294 13F+1 0.00690 -0.00461 0.00145 -0.00233 0.00314
|
|
295 13F-1 -0.00311 0.00461 -0.00233 0.00145 -0.00236
|
|
296 13F+2 -0.00912 0.00000 -0.00384 -0.00384 -0.00401
|
|
297 13F-2 0.00317 -0.00014 -0.00014 0.00014 0.00000
|
|
298 13F+3 0.00598 -0.00031 0.00439 0.00301 0.00243
|
|
299 13F-3 -0.00402 -0.00031 -0.00301 -0.00439 0.00351
|
|
300 14F 0 0.01727 -0.03874 0.00902 -0.00902 -0.00626
|
|
301 14F+1 -0.04654 0.03869 -0.02765 0.02372 -0.01970
|
|
302 14F-1 0.02159 -0.03869 0.02372 -0.02765 0.01503
|
|
303 14F+2 0.07225 0.00000 0.04196 0.04196 0.02386
|
|
304 14F-2 -0.00481 -0.01786 -0.01786 0.01786 0.00000
|
|
305 14F+3 -0.05789 0.01857 -0.03282 -0.03063 -0.01526
|
|
306 14F-3 0.02788 0.01857 0.03063 0.03282 -0.01956
|
|
307 15G 0 0.00020 0.00016 -0.00131 0.00131 0.00045
|
|
308 15G+1 -0.00039 0.00128 -0.00009 -0.00015 0.00095
|
|
309 15G-1 0.00103 -0.00128 -0.00015 -0.00009 0.00015
|
|
310 15G+2 0.00068 0.00000 0.00132 0.00132 -0.00040
|
|
311 15G-2 -0.00099 0.00024 -0.00202 0.00202 0.00055
|
|
312 15G+3 -0.00103 0.00168 -0.00023 -0.00211 0.00023
|
|
313 15G-3 0.00144 0.00168 0.00211 0.00023 0.00006
|
|
314 15G+4 0.00068 -0.00186 -0.00011 0.00011 -0.00053
|
|
315 15G-4 -0.00147 0.00000 -0.00061 -0.00061 0.00081
|
|
71 72 73 74 75
|
|
(T1)--V (T1)--V (A1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 1.75537 1.75537 1.77749 1.84539 1.84539
|
|
1 1 Si 1S 0.00000 0.00000 -0.01566 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.01005 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.24074 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.07962 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.46662 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 12.06686 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -1.69035 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 1.47875 0.00000
|
|
48 18F-1 1.82776 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 2.31195 0.00000 0.00000 1.87049
|
|
50 18F-2 0.00000 0.00000 -1.56037 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 1.14544 0.00000
|
|
52 18F-3 -1.41577 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.88262 0.00000
|
|
55 19F-1 0.16862 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.21329 0.00000 0.00000 1.11644
|
|
57 19F-2 0.00000 0.00000 0.78094 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.68368 0.00000
|
|
59 19F-3 -0.13061 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.06574 0.00000
|
|
62 20F-1 0.00422 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00533 0.00000 0.00000 -0.08316
|
|
64 20F-2 0.00000 0.00000 0.23360 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 -0.05093 0.00000
|
|
66 20F-3 -0.00327 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 1.24255 0.00000 0.00000
|
|
68 21G+1 0.96384 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 2.09021 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 -0.36430 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.79003 0.00000
|
|
74 21G+4 0.00000 0.00000 1.05015 0.00000 0.00000
|
|
75 21G-4 0.00000 1.03039 0.00000 0.00000 2.23453
|
|
76 22G 0 0.00000 0.00000 -0.20958 0.00000 0.00000
|
|
77 22G+1 -0.08904 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 -0.09806 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.03365 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 -0.03706 0.00000
|
|
83 22G+4 0.00000 0.00000 -0.17713 0.00000 0.00000
|
|
84 22G-4 0.00000 -0.09519 0.00000 0.00000 -0.10483
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.08758 0.00000
|
|
87 23H-1 -0.01872 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.02831 0.00000 0.00000 -0.13240
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.04054 0.00000
|
|
91 23H-3 -0.00867 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.09065 0.00000
|
|
95 23H-5 0.01938 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 -0.01169 0.00000 0.00000
|
|
97 2S 0.00000 0.00000 0.03198 0.00000 0.00000
|
|
98 3S 0.00000 0.00000 1.07958 0.00000 0.00000
|
|
99 4S 0.00000 0.00000 -3.94695 0.00000 0.00000
|
|
100 5S 0.00000 0.00000 0.35146 0.00000 0.00000
|
|
101 6PX -0.00147 0.00147 -0.00207 0.00000 -0.00612
|
|
102 6PY 0.00000 -0.00147 -0.00207 0.00612 0.00612
|
|
103 6PZ 0.00147 0.00000 -0.00207 -0.00612 0.00000
|
|
104 7PX 0.00207 -0.00207 0.00217 0.00000 0.04311
|
|
105 7PY 0.00000 0.00207 0.00217 -0.04311 -0.04311
|
|
106 7PZ -0.00207 0.00000 0.00217 0.04311 0.00000
|
|
107 8PX -0.01897 0.01897 -0.16868 0.00000 -0.18496
|
|
108 8PY 0.00000 -0.01897 -0.16868 0.18496 0.18496
|
|
109 8PZ 0.01897 0.00000 -0.16868 -0.18496 0.00000
|
|
110 9PX 1.06750 -1.06750 1.59418 0.00000 -1.27633
|
|
111 9PY 0.00000 1.06750 1.59418 1.27633 1.27633
|
|
112 9PZ -1.06750 0.00000 1.59418 -1.27633 0.00000
|
|
113 10D 0 0.01919 0.00000 0.00000 0.00155 0.00000
|
|
114 10D+1 0.00000 -0.01662 -0.00200 0.02162 0.02162
|
|
115 10D-1 -0.01662 0.01662 -0.00200 0.00000 -0.02162
|
|
116 10D+2 -0.01108 0.02215 0.00000 0.00089 0.00179
|
|
117 10D-2 0.01662 0.00000 -0.00200 -0.02162 0.00000
|
|
118 11D 0 -0.09247 0.00000 0.00000 -0.01732 0.00000
|
|
119 11D+1 0.00000 0.07049 0.02376 -0.11395 -0.11395
|
|
120 11D-1 0.07049 -0.07049 0.02376 0.00000 0.11395
|
|
121 11D+2 0.05339 -0.10677 0.00000 -0.01000 -0.02000
|
|
122 11D-2 -0.07049 0.00000 0.02376 0.11395 0.00000
|
|
123 12D 0 0.45819 0.00000 0.00000 0.36420 0.00000
|
|
124 12D+1 0.00000 -0.17841 -0.29208 0.71471 0.71471
|
|
125 12D-1 -0.17841 0.17841 -0.29208 0.00000 -0.71471
|
|
126 12D+2 -0.26454 0.52907 0.00000 0.21027 0.42054
|
|
127 12D-2 0.17841 0.00000 -0.29208 -0.71471 0.00000
|
|
128 13F 0 -0.00133 0.00000 0.00372 -0.00313 0.00000
|
|
129 13F+1 0.00236 0.00399 -0.00228 0.00872 0.00493
|
|
130 13F-1 0.00314 -0.00399 -0.00228 0.00109 -0.00493
|
|
131 13F+2 -0.00401 0.00397 0.00000 0.00381 0.01102
|
|
132 13F-2 0.00000 0.00000 -0.00486 0.00000 0.00000
|
|
133 13F+3 0.00351 0.00140 0.00294 0.00675 -0.00014
|
|
134 13F-3 -0.00243 0.00140 -0.00294 -0.00481 -0.00014
|
|
135 14F 0 0.00626 0.00000 -0.03640 0.02367 0.00000
|
|
136 14F+1 -0.01503 -0.02270 0.02229 -0.06700 -0.04160
|
|
137 14F-1 -0.01970 0.02270 0.02229 -0.01262 0.04160
|
|
138 14F+2 0.02386 -0.02492 0.00000 -0.03429 -0.08475
|
|
139 14F-2 0.00000 0.00000 0.05505 0.00000 0.00000
|
|
140 14F+3 -0.01956 -0.00966 -0.02878 -0.05190 -0.00229
|
|
141 14F-3 0.01526 -0.00966 0.02878 0.03971 -0.00229
|
|
142 15G 0 0.00045 0.00000 0.00357 -0.00194 0.00000
|
|
143 15G+1 0.00015 0.00056 0.00066 -0.00144 0.00173
|
|
144 15G-1 -0.00095 -0.00056 0.00066 -0.00217 -0.00173
|
|
145 15G+2 0.00040 -0.00081 0.00000 0.00173 0.00347
|
|
146 15G-2 -0.00055 0.00000 -0.00188 0.00042 0.00000
|
|
147 15G+3 -0.00006 -0.00080 0.00176 0.00099 -0.00021
|
|
148 15G-3 0.00023 -0.00080 -0.00176 -0.00082 -0.00021
|
|
149 15G+4 -0.00053 0.00000 0.00302 0.00229 0.00000
|
|
150 15G-4 0.00081 0.00016 0.00000 -0.00169 -0.00232
|
|
151 3 H 1S 0.00000 0.00000 -0.01169 0.00000 0.00000
|
|
152 2S 0.00000 0.00000 0.03198 0.00000 0.00000
|
|
153 3S 0.00000 0.00000 1.07958 0.00000 0.00000
|
|
154 4S 0.00000 0.00000 -3.94695 0.00000 0.00000
|
|
155 5S 0.00000 0.00000 0.35146 0.00000 0.00000
|
|
156 6PX -0.00147 -0.00147 0.00207 0.00000 0.00612
|
|
157 6PY 0.00000 0.00147 0.00207 0.00612 -0.00612
|
|
158 6PZ -0.00147 0.00000 -0.00207 0.00612 0.00000
|
|
159 7PX 0.00207 0.00207 -0.00217 0.00000 -0.04311
|
|
160 7PY 0.00000 -0.00207 -0.00217 -0.04311 0.04311
|
|
161 7PZ 0.00207 0.00000 0.00217 -0.04311 0.00000
|
|
162 8PX -0.01897 -0.01897 0.16868 0.00000 0.18496
|
|
163 8PY 0.00000 0.01897 0.16868 0.18496 -0.18496
|
|
164 8PZ -0.01897 0.00000 -0.16868 0.18496 0.00000
|
|
165 9PX 1.06750 1.06750 -1.59418 0.00000 1.27633
|
|
166 9PY 0.00000 -1.06750 -1.59418 1.27633 -1.27633
|
|
167 9PZ 1.06750 0.00000 1.59418 1.27633 0.00000
|
|
168 10D 0 -0.01919 0.00000 0.00000 -0.00155 0.00000
|
|
169 10D+1 0.00000 0.01662 0.00200 0.02162 -0.02162
|
|
170 10D-1 -0.01662 -0.01662 0.00200 0.00000 0.02162
|
|
171 10D+2 0.01108 0.02215 0.00000 -0.00089 0.00179
|
|
172 10D-2 -0.01662 0.00000 -0.00200 0.02162 0.00000
|
|
173 11D 0 0.09247 0.00000 0.00000 0.01732 0.00000
|
|
174 11D+1 0.00000 -0.07049 -0.02376 -0.11395 0.11395
|
|
175 11D-1 0.07049 0.07049 -0.02376 0.00000 -0.11395
|
|
176 11D+2 -0.05339 -0.10677 0.00000 0.01000 -0.02000
|
|
177 11D-2 0.07049 0.00000 0.02376 -0.11395 0.00000
|
|
178 12D 0 -0.45819 0.00000 0.00000 -0.36420 0.00000
|
|
179 12D+1 0.00000 0.17841 0.29208 0.71471 -0.71471
|
|
180 12D-1 -0.17841 -0.17841 0.29208 0.00000 0.71471
|
|
181 12D+2 0.26454 0.52907 0.00000 -0.21027 0.42054
|
|
182 12D-2 -0.17841 0.00000 -0.29208 0.71471 0.00000
|
|
183 13F 0 0.00133 0.00000 0.00372 0.00313 0.00000
|
|
184 13F+1 0.00236 -0.00399 0.00228 0.00872 -0.00493
|
|
185 13F-1 0.00314 0.00399 0.00228 0.00109 0.00493
|
|
186 13F+2 0.00401 0.00397 0.00000 -0.00381 0.01102
|
|
187 13F-2 0.00000 0.00000 -0.00486 0.00000 0.00000
|
|
188 13F+3 0.00351 -0.00140 -0.00294 0.00675 0.00014
|
|
189 13F-3 -0.00243 -0.00140 0.00294 -0.00481 0.00014
|
|
190 14F 0 -0.00626 0.00000 -0.03640 -0.02367 0.00000
|
|
191 14F+1 -0.01503 0.02270 -0.02229 -0.06700 0.04160
|
|
192 14F-1 -0.01970 -0.02270 -0.02229 -0.01262 -0.04160
|
|
193 14F+2 -0.02386 -0.02492 0.00000 0.03429 -0.08475
|
|
194 14F-2 0.00000 0.00000 0.05505 0.00000 0.00000
|
|
195 14F+3 -0.01956 0.00966 0.02878 -0.05190 0.00229
|
|
196 14F-3 0.01526 0.00966 -0.02878 0.03971 0.00229
|
|
197 15G 0 -0.00045 0.00000 0.00357 0.00194 0.00000
|
|
198 15G+1 0.00015 -0.00056 -0.00066 -0.00144 -0.00173
|
|
199 15G-1 -0.00095 0.00056 -0.00066 -0.00217 0.00173
|
|
200 15G+2 -0.00040 -0.00081 0.00000 -0.00173 0.00347
|
|
201 15G-2 0.00055 0.00000 -0.00188 -0.00042 0.00000
|
|
202 15G+3 -0.00006 0.00080 -0.00176 0.00099 0.00021
|
|
203 15G-3 0.00023 0.00080 0.00176 -0.00082 0.00021
|
|
204 15G+4 0.00053 0.00000 0.00302 -0.00229 0.00000
|
|
205 15G-4 -0.00081 0.00016 0.00000 0.00169 -0.00232
|
|
206 4 H 1S 0.00000 0.00000 -0.01169 0.00000 0.00000
|
|
207 2S 0.00000 0.00000 0.03198 0.00000 0.00000
|
|
208 3S 0.00000 0.00000 1.07958 0.00000 0.00000
|
|
209 4S 0.00000 0.00000 -3.94695 0.00000 0.00000
|
|
210 5S 0.00000 0.00000 0.35146 0.00000 0.00000
|
|
211 6PX 0.00147 0.00147 0.00207 0.00000 -0.00612
|
|
212 6PY 0.00000 0.00147 -0.00207 -0.00612 -0.00612
|
|
213 6PZ -0.00147 0.00000 0.00207 -0.00612 0.00000
|
|
214 7PX -0.00207 -0.00207 -0.00217 0.00000 0.04311
|
|
215 7PY 0.00000 -0.00207 0.00217 0.04311 0.04311
|
|
216 7PZ 0.00207 0.00000 -0.00217 0.04311 0.00000
|
|
217 8PX 0.01897 0.01897 0.16868 0.00000 -0.18496
|
|
218 8PY 0.00000 0.01897 -0.16868 -0.18496 -0.18496
|
|
219 8PZ -0.01897 0.00000 0.16868 -0.18496 0.00000
|
|
220 9PX -1.06750 -1.06750 -1.59418 0.00000 -1.27633
|
|
221 9PY 0.00000 -1.06750 1.59418 -1.27633 -1.27633
|
|
222 9PZ 1.06750 0.00000 -1.59418 -1.27633 0.00000
|
|
223 10D 0 0.01919 0.00000 0.00000 -0.00155 0.00000
|
|
224 10D+1 0.00000 0.01662 -0.00200 -0.02162 -0.02162
|
|
225 10D-1 0.01662 0.01662 0.00200 0.00000 -0.02162
|
|
226 10D+2 -0.01108 -0.02215 0.00000 -0.00089 -0.00179
|
|
227 10D-2 -0.01662 0.00000 0.00200 -0.02162 0.00000
|
|
228 11D 0 -0.09247 0.00000 0.00000 0.01732 0.00000
|
|
229 11D+1 0.00000 -0.07049 0.02376 0.11395 0.11395
|
|
230 11D-1 -0.07049 -0.07049 -0.02376 0.00000 0.11395
|
|
231 11D+2 0.05339 0.10677 0.00000 0.01000 0.02000
|
|
232 11D-2 0.07049 0.00000 -0.02376 0.11395 0.00000
|
|
233 12D 0 0.45819 0.00000 0.00000 -0.36420 0.00000
|
|
234 12D+1 0.00000 0.17841 -0.29208 -0.71471 -0.71471
|
|
235 12D-1 0.17841 0.17841 0.29208 0.00000 -0.71471
|
|
236 12D+2 -0.26454 -0.52907 0.00000 -0.21027 -0.42054
|
|
237 12D-2 -0.17841 0.00000 0.29208 -0.71471 0.00000
|
|
238 13F 0 0.00133 0.00000 -0.00372 -0.00313 0.00000
|
|
239 13F+1 -0.00236 0.00399 0.00228 0.00872 0.00493
|
|
240 13F-1 0.00314 0.00399 -0.00228 -0.00109 0.00493
|
|
241 13F+2 0.00401 0.00397 0.00000 0.00381 0.01102
|
|
242 13F-2 0.00000 0.00000 -0.00486 0.00000 0.00000
|
|
243 13F+3 -0.00351 0.00140 -0.00294 0.00675 -0.00014
|
|
244 13F-3 -0.00243 -0.00140 -0.00294 0.00481 0.00014
|
|
245 14F 0 -0.00626 0.00000 0.03640 0.02367 0.00000
|
|
246 14F+1 0.01503 -0.02270 -0.02229 -0.06700 -0.04160
|
|
247 14F-1 -0.01970 -0.02270 0.02229 0.01262 -0.04160
|
|
248 14F+2 -0.02386 -0.02492 0.00000 -0.03429 -0.08475
|
|
249 14F-2 0.00000 0.00000 0.05505 0.00000 0.00000
|
|
250 14F+3 0.01956 -0.00966 0.02878 -0.05190 -0.00229
|
|
251 14F-3 0.01526 0.00966 0.02878 -0.03971 0.00229
|
|
252 15G 0 0.00045 0.00000 0.00357 0.00194 0.00000
|
|
253 15G+1 0.00015 -0.00056 0.00066 0.00144 -0.00173
|
|
254 15G-1 0.00095 -0.00056 -0.00066 -0.00217 -0.00173
|
|
255 15G+2 0.00040 0.00081 0.00000 -0.00173 -0.00347
|
|
256 15G-2 0.00055 0.00000 0.00188 0.00042 0.00000
|
|
257 15G+3 -0.00006 0.00080 0.00176 -0.00099 0.00021
|
|
258 15G-3 -0.00023 -0.00080 0.00176 -0.00082 -0.00021
|
|
259 15G+4 -0.00053 0.00000 0.00302 -0.00229 0.00000
|
|
260 15G-4 -0.00081 0.00016 0.00000 -0.00169 -0.00232
|
|
261 5 H 1S 0.00000 0.00000 -0.01169 0.00000 0.00000
|
|
262 2S 0.00000 0.00000 0.03198 0.00000 0.00000
|
|
263 3S 0.00000 0.00000 1.07958 0.00000 0.00000
|
|
264 4S 0.00000 0.00000 -3.94695 0.00000 0.00000
|
|
265 5S 0.00000 0.00000 0.35146 0.00000 0.00000
|
|
266 6PX 0.00147 -0.00147 -0.00207 0.00000 0.00612
|
|
267 6PY 0.00000 -0.00147 0.00207 -0.00612 0.00612
|
|
268 6PZ 0.00147 0.00000 0.00207 0.00612 0.00000
|
|
269 7PX -0.00207 0.00207 0.00217 0.00000 -0.04311
|
|
270 7PY 0.00000 0.00207 -0.00217 0.04311 -0.04311
|
|
271 7PZ -0.00207 0.00000 -0.00217 -0.04311 0.00000
|
|
272 8PX 0.01897 -0.01897 -0.16868 0.00000 0.18496
|
|
273 8PY 0.00000 -0.01897 0.16868 -0.18496 0.18496
|
|
274 8PZ 0.01897 0.00000 0.16868 0.18496 0.00000
|
|
275 9PX -1.06750 1.06750 1.59418 0.00000 1.27633
|
|
276 9PY 0.00000 1.06750 -1.59418 -1.27633 1.27633
|
|
277 9PZ -1.06750 0.00000 -1.59418 1.27633 0.00000
|
|
278 10D 0 -0.01919 0.00000 0.00000 0.00155 0.00000
|
|
279 10D+1 0.00000 -0.01662 0.00200 -0.02162 0.02162
|
|
280 10D-1 0.01662 -0.01662 -0.00200 0.00000 0.02162
|
|
281 10D+2 0.01108 -0.02215 0.00000 0.00089 -0.00179
|
|
282 10D-2 0.01662 0.00000 0.00200 0.02162 0.00000
|
|
283 11D 0 0.09247 0.00000 0.00000 -0.01732 0.00000
|
|
284 11D+1 0.00000 0.07049 -0.02376 0.11395 -0.11395
|
|
285 11D-1 -0.07049 0.07049 0.02376 0.00000 -0.11395
|
|
286 11D+2 -0.05339 0.10677 0.00000 -0.01000 0.02000
|
|
287 11D-2 -0.07049 0.00000 -0.02376 -0.11395 0.00000
|
|
288 12D 0 -0.45819 0.00000 0.00000 0.36420 0.00000
|
|
289 12D+1 0.00000 -0.17841 0.29208 -0.71471 0.71471
|
|
290 12D-1 0.17841 -0.17841 -0.29208 0.00000 0.71471
|
|
291 12D+2 0.26454 -0.52907 0.00000 0.21027 -0.42054
|
|
292 12D-2 0.17841 0.00000 0.29208 0.71471 0.00000
|
|
293 13F 0 -0.00133 0.00000 -0.00372 0.00313 0.00000
|
|
294 13F+1 -0.00236 -0.00399 -0.00228 0.00872 -0.00493
|
|
295 13F-1 0.00314 -0.00399 0.00228 -0.00109 -0.00493
|
|
296 13F+2 -0.00401 0.00397 0.00000 -0.00381 0.01102
|
|
297 13F-2 0.00000 0.00000 -0.00486 0.00000 0.00000
|
|
298 13F+3 -0.00351 -0.00140 0.00294 0.00675 0.00014
|
|
299 13F-3 -0.00243 0.00140 0.00294 0.00481 -0.00014
|
|
300 14F 0 0.00626 0.00000 0.03640 -0.02367 0.00000
|
|
301 14F+1 0.01503 0.02270 0.02229 -0.06700 0.04160
|
|
302 14F-1 -0.01970 0.02270 -0.02229 0.01262 0.04160
|
|
303 14F+2 0.02386 -0.02492 0.00000 0.03429 -0.08475
|
|
304 14F-2 0.00000 0.00000 0.05505 0.00000 0.00000
|
|
305 14F+3 0.01956 0.00966 -0.02878 -0.05190 0.00229
|
|
306 14F-3 0.01526 -0.00966 -0.02878 -0.03971 -0.00229
|
|
307 15G 0 -0.00045 0.00000 0.00357 -0.00194 0.00000
|
|
308 15G+1 0.00015 0.00056 -0.00066 0.00144 0.00173
|
|
309 15G-1 0.00095 0.00056 0.00066 -0.00217 0.00173
|
|
310 15G+2 -0.00040 0.00081 0.00000 0.00173 -0.00347
|
|
311 15G-2 -0.00055 0.00000 0.00188 -0.00042 0.00000
|
|
312 15G+3 -0.00006 -0.00080 -0.00176 -0.00099 -0.00021
|
|
313 15G-3 -0.00023 0.00080 -0.00176 -0.00082 0.00021
|
|
314 15G+4 0.00053 0.00000 0.00302 0.00229 0.00000
|
|
315 15G-4 0.00081 0.00016 0.00000 0.00169 -0.00232
|
|
76 77 78 79 80
|
|
(T1)--V (E)--V (E)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 1.84539 2.01199 2.01199 2.06910 2.06910
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 -0.06839
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.06839 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00794
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00794 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.21786
|
|
16 10PZ 0.00000 0.00000 0.00000 -0.21786 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 1.01439
|
|
19 11PZ 0.00000 0.00000 0.00000 1.01439 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 2.22252
|
|
22 12PZ 0.00000 0.00000 0.00000 2.22252 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.13822
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.13822 0.00000
|
|
26 14D 0 0.00000 1.74974 1.08024 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00365
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 -1.08024 1.74974 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00365 0.00000
|
|
31 15D 0 0.00000 2.66278 1.64393 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 -0.28031
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 -1.64393 2.66278 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 -0.28031 0.00000
|
|
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|
285 11D-1 0.11395 0.02467 -0.01329 -0.03305 -0.03305
|
|
286 11D+2 -0.01000 0.07282 -0.11795 0.00000 -0.15114
|
|
287 11D-2 0.11395 0.02384 0.01472 -0.08185 0.03305
|
|
288 12D 0 -0.36420 1.01652 0.62757 -0.92749 0.46375
|
|
289 12D+1 0.00000 0.00601 -0.20376 -0.14673 0.14545
|
|
290 12D-1 -0.71471 0.17947 -0.09667 0.14673 0.14673
|
|
291 12D+2 0.21027 -0.62757 1.01652 0.00000 0.80323
|
|
292 12D-2 -0.71471 0.17346 0.10709 0.14545 -0.14673
|
|
293 13F 0 -0.00313 -0.00835 -0.00515 -0.00136 0.00046
|
|
294 13F+1 -0.00109 0.01112 0.00797 -0.00246 0.00302
|
|
295 13F-1 0.00872 -0.01211 -0.00637 0.00246 0.00083
|
|
296 13F+2 -0.00381 0.00817 -0.01323 0.00000 -0.00346
|
|
297 13F-2 0.00000 0.00000 0.00000 -0.00253 -0.00253
|
|
298 13F+3 -0.00481 -0.00231 0.01206 -0.00248 0.00176
|
|
299 13F-3 -0.00675 0.00974 -0.00747 -0.00248 0.00107
|
|
300 14F 0 0.02367 0.07383 0.04558 -0.00775 -0.00122
|
|
301 14F+1 0.01262 -0.10151 -0.07641 0.02720 -0.02870
|
|
302 14F-1 -0.06700 0.11379 0.05651 -0.02720 0.00475
|
|
303 14F+2 0.03429 -0.07669 0.12422 0.00000 0.03535
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00475 0.00475
|
|
305 14F+3 0.03971 0.01799 -0.11123 0.02262 -0.02068
|
|
306 14F-3 0.05190 -0.09138 0.06593 0.02262 0.00613
|
|
307 15G 0 0.00194 -0.00198 -0.00122 0.00012 -0.00035
|
|
308 15G+1 -0.00217 -0.00517 -0.00206 0.00294 -0.00044
|
|
309 15G-1 0.00144 0.00416 0.00370 -0.00294 0.00158
|
|
310 15G+2 0.00173 -0.00190 0.00307 0.00000 0.00042
|
|
311 15G-2 0.00042 -0.00459 -0.00283 0.00125 -0.00193
|
|
312 15G+3 0.00082 0.00212 -0.00498 0.00095 -0.00117
|
|
313 15G-3 0.00099 -0.00350 0.00413 0.00095 0.00266
|
|
314 15G+4 -0.00229 0.00235 0.00145 -0.00053 0.00002
|
|
315 15G-4 0.00169 0.00294 -0.00476 0.00000 -0.00241
|
|
81 82 83 84 85
|
|
(T2)--V (T1)--V (T1)--V (T1)--V (E)--V
|
|
Eigenvalues -- 2.06910 2.17664 2.17664 2.17664 2.19712
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX -0.06839 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00794 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX -0.21786 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 1.01439 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 2.22252 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX -0.13822 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.20284
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00365 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.83217
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.14615
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 -0.28031 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.59959
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.19772
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 -0.03925 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.81115
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.02258
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 -0.02254 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.09264
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.29554 0.00000 0.00000 0.56479 0.00000
|
|
48 18F-1 0.00000 0.56479 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.71440 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 -0.38154 0.00000 0.00000 0.43748 0.00000
|
|
52 18F-3 0.00000 -0.43748 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.30194 0.00000 0.00000 1.60701 0.00000
|
|
55 19F-1 0.00000 1.60701 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 2.03272 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 -0.38981 0.00000 0.00000 1.24478 0.00000
|
|
59 19F-3 0.00000 -1.24478 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 -0.02774 0.00000 0.00000 -0.16158 0.00000
|
|
62 20F-1 0.00000 -0.16158 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 -0.20439 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.03581 0.00000 0.00000 -0.12516 0.00000
|
|
66 20F-3 0.00000 0.12516 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 -0.08280
|
|
68 21G+1 0.00000 0.02020 0.00000 0.00000 0.00000
|
|
69 21G-1 -0.31356 0.00000 0.00000 0.02020 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.52623
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 -0.00764 0.00000 0.00000 0.00000
|
|
73 21G-3 0.82961 0.00000 0.00000 0.00764 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.09797
|
|
75 21G-4 0.00000 0.00000 0.02160 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00693
|
|
77 22G+1 0.00000 0.19017 0.00000 0.00000 0.00000
|
|
78 22G-1 -0.02646 0.00000 0.00000 0.19017 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 -0.04407
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 -0.07188 0.00000 0.00000 0.00000
|
|
82 22G-3 0.07000 0.00000 0.00000 0.07188 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 -0.00820
|
|
84 22G-4 0.00000 0.00000 0.20330 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 -0.07233 0.00000 0.00000 -0.00244 0.00000
|
|
87 23H-1 0.00000 -0.00244 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00370 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.02317
|
|
90 23H+3 0.09017 0.00000 0.00000 0.00113 0.00000
|
|
91 23H-3 0.00000 -0.00113 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.09504
|
|
94 23H+5 -0.11020 0.00000 0.00000 0.00253 0.00000
|
|
95 23H-5 0.00000 0.00253 0.00000 0.00000 0.00000
|
|
96 2 H 1S -0.00575 0.00000 0.00000 0.00000 0.00000
|
|
97 2S 0.10777 0.00000 0.00000 0.00000 0.00000
|
|
98 3S -0.91773 0.00000 0.00000 0.00000 0.00000
|
|
99 4S -0.15044 0.00000 0.00000 0.00000 0.00000
|
|
100 5S -0.06011 0.00000 0.00000 0.00000 0.00000
|
|
101 6PX 0.00034 -0.00291 0.00291 0.00000 -0.00631
|
|
102 6PY 0.00011 0.00000 -0.00291 -0.00291 0.00837
|
|
103 6PZ 0.00011 0.00291 0.00000 0.00291 -0.00207
|
|
104 7PX -0.00190 0.00700 -0.00700 0.00000 0.02714
|
|
105 7PY -0.01200 0.00000 0.00700 0.00700 -0.03602
|
|
106 7PZ -0.01200 -0.00700 0.00000 -0.00700 0.00889
|
|
107 8PX 0.07335 -0.08450 0.08450 0.00000 -0.13435
|
|
108 8PY 0.11218 0.00000 -0.08450 -0.08450 0.17835
|
|
109 8PZ 0.11218 0.08450 0.00000 0.08450 -0.04401
|
|
110 9PX -0.50171 1.04285 -1.04285 0.00000 -0.35061
|
|
111 9PY 0.29006 0.00000 1.04285 1.04285 0.46545
|
|
112 9PZ 0.29006 -1.04285 0.00000 -1.04285 -0.11484
|
|
113 10D 0 -0.01768 0.03438 0.00000 0.03438 0.00725
|
|
114 10D+1 -0.00777 0.00000 0.00750 0.00750 0.01339
|
|
115 10D-1 0.01795 0.00750 -0.00750 0.00000 -0.01009
|
|
116 10D+2 0.03062 -0.01985 0.03970 0.01985 0.02974
|
|
117 10D-2 -0.00777 -0.00750 0.00000 -0.00750 -0.00330
|
|
118 11D 0 0.08726 -0.18020 0.00000 -0.18020 -0.03495
|
|
119 11D+1 0.03305 0.00000 -0.04440 -0.04440 -0.06181
|
|
120 11D-1 -0.08185 -0.04440 0.04440 0.00000 0.04656
|
|
121 11D+2 -0.15114 0.10404 -0.20808 -0.10404 -0.14337
|
|
122 11D-2 0.03305 0.04440 0.00000 0.04440 0.01525
|
|
123 12D 0 -0.46375 1.03221 0.00000 1.03221 0.15346
|
|
124 12D+1 -0.14673 0.00000 0.34895 0.34895 0.22877
|
|
125 12D-1 0.14545 0.34895 -0.34895 0.00000 -0.17232
|
|
126 12D+2 0.80323 -0.59595 1.19189 0.59595 0.62959
|
|
127 12D-2 -0.14673 -0.34895 0.00000 -0.34895 -0.05645
|
|
128 13F 0 0.00046 0.00446 0.00000 0.00446 -0.00029
|
|
129 13F+1 0.00083 0.00811 0.00265 0.00213 -0.00405
|
|
130 13F-1 -0.00302 0.00213 -0.00265 0.00811 0.00115
|
|
131 13F+2 0.00346 -0.00680 0.00270 0.00680 -0.00815
|
|
132 13F-2 0.00253 0.00000 0.00000 0.00000 0.00000
|
|
133 13F+3 -0.00107 0.00064 0.00769 0.00165 -0.00424
|
|
134 13F-3 0.00176 -0.00165 0.00769 -0.00064 -0.00236
|
|
135 14F 0 -0.00122 -0.03395 0.00000 -0.03395 0.00033
|
|
136 14F+1 0.00475 -0.05924 -0.01766 -0.02981 0.02438
|
|
137 14F-1 0.02870 -0.02981 0.01766 -0.05924 -0.00933
|
|
138 14F+2 -0.03535 0.04864 -0.03770 -0.04864 0.04446
|
|
139 14F-2 -0.00475 0.00000 0.00000 0.00000 0.00000
|
|
140 14F+3 -0.00613 -0.00295 -0.05662 -0.02309 0.02016
|
|
141 14F-3 -0.02068 0.02309 -0.05662 0.00295 0.00892
|
|
142 15G 0 0.00035 -0.00083 0.00000 -0.00083 0.00007
|
|
143 15G+1 -0.00158 0.00229 -0.00029 0.00201 -0.00016
|
|
144 15G-1 -0.00044 0.00201 0.00029 0.00229 0.00043
|
|
145 15G+2 0.00042 -0.00074 0.00148 0.00074 -0.00043
|
|
146 15G-2 -0.00193 0.00243 0.00000 0.00243 0.00002
|
|
147 15G+3 0.00266 -0.00087 0.00271 0.00184 0.00014
|
|
148 15G-3 0.00117 -0.00184 0.00271 0.00087 0.00022
|
|
149 15G+4 -0.00002 0.00098 0.00000 0.00098 -0.00008
|
|
150 15G-4 0.00241 -0.00123 0.00245 0.00123 0.00067
|
|
151 3 H 1S 0.00575 0.00000 0.00000 0.00000 0.00000
|
|
152 2S -0.10777 0.00000 0.00000 0.00000 0.00000
|
|
153 3S 0.91773 0.00000 0.00000 0.00000 0.00000
|
|
154 4S 0.15044 0.00000 0.00000 0.00000 0.00000
|
|
155 5S 0.06011 0.00000 0.00000 0.00000 0.00000
|
|
156 6PX 0.00034 -0.00291 -0.00291 0.00000 0.00631
|
|
157 6PY 0.00011 0.00000 0.00291 -0.00291 -0.00837
|
|
158 6PZ -0.00011 -0.00291 0.00000 -0.00291 -0.00207
|
|
159 7PX -0.00190 0.00700 0.00700 0.00000 -0.02714
|
|
160 7PY -0.01200 0.00000 -0.00700 0.00700 0.03602
|
|
161 7PZ 0.01200 0.00700 0.00000 0.00700 0.00889
|
|
162 8PX 0.07335 -0.08450 -0.08450 0.00000 0.13435
|
|
163 8PY 0.11218 0.00000 0.08450 -0.08450 -0.17835
|
|
164 8PZ -0.11218 -0.08450 0.00000 -0.08450 -0.04401
|
|
165 9PX -0.50171 1.04285 1.04285 0.00000 0.35061
|
|
166 9PY 0.29006 0.00000 -1.04285 1.04285 -0.46545
|
|
167 9PZ -0.29006 1.04285 0.00000 1.04285 -0.11484
|
|
168 10D 0 0.01768 -0.03438 0.00000 -0.03438 0.00725
|
|
169 10D+1 -0.00777 0.00000 -0.00750 0.00750 -0.01339
|
|
170 10D-1 0.01795 0.00750 0.00750 0.00000 0.01009
|
|
171 10D+2 -0.03062 0.01985 0.03970 -0.01985 0.02974
|
|
172 10D-2 0.00777 0.00750 0.00000 0.00750 -0.00330
|
|
173 11D 0 -0.08726 0.18020 0.00000 0.18020 -0.03495
|
|
174 11D+1 0.03305 0.00000 0.04440 -0.04440 0.06181
|
|
175 11D-1 -0.08185 -0.04440 -0.04440 0.00000 -0.04656
|
|
176 11D+2 0.15114 -0.10404 -0.20808 0.10404 -0.14337
|
|
177 11D-2 -0.03305 -0.04440 0.00000 -0.04440 0.01525
|
|
178 12D 0 0.46375 -1.03221 0.00000 -1.03221 0.15346
|
|
179 12D+1 -0.14673 0.00000 -0.34895 0.34895 -0.22877
|
|
180 12D-1 0.14545 0.34895 0.34895 0.00000 0.17232
|
|
181 12D+2 -0.80323 0.59595 1.19189 -0.59595 0.62959
|
|
182 12D-2 0.14673 0.34895 0.00000 0.34895 -0.05645
|
|
183 13F 0 -0.00046 -0.00446 0.00000 -0.00446 -0.00029
|
|
184 13F+1 0.00083 0.00811 -0.00265 0.00213 0.00405
|
|
185 13F-1 -0.00302 0.00213 0.00265 0.00811 -0.00115
|
|
186 13F+2 -0.00346 0.00680 0.00270 -0.00680 -0.00815
|
|
187 13F-2 -0.00253 0.00000 0.00000 0.00000 0.00000
|
|
188 13F+3 -0.00107 0.00064 -0.00769 0.00165 0.00424
|
|
189 13F-3 0.00176 -0.00165 -0.00769 -0.00064 0.00236
|
|
190 14F 0 0.00122 0.03395 0.00000 0.03395 0.00033
|
|
191 14F+1 0.00475 -0.05924 0.01766 -0.02981 -0.02438
|
|
192 14F-1 0.02870 -0.02981 -0.01766 -0.05924 0.00933
|
|
193 14F+2 0.03535 -0.04864 -0.03770 0.04864 0.04446
|
|
194 14F-2 0.00475 0.00000 0.00000 0.00000 0.00000
|
|
195 14F+3 -0.00613 -0.00295 0.05662 -0.02309 -0.02016
|
|
196 14F-3 -0.02068 0.02309 0.05662 0.00295 -0.00892
|
|
197 15G 0 -0.00035 0.00083 0.00000 0.00083 0.00007
|
|
198 15G+1 -0.00158 0.00229 0.00029 0.00201 0.00016
|
|
199 15G-1 -0.00044 0.00201 -0.00029 0.00229 -0.00043
|
|
200 15G+2 -0.00042 0.00074 0.00148 -0.00074 -0.00043
|
|
201 15G-2 0.00193 -0.00243 0.00000 -0.00243 0.00002
|
|
202 15G+3 0.00266 -0.00087 -0.00271 0.00184 -0.00014
|
|
203 15G-3 0.00117 -0.00184 -0.00271 0.00087 -0.00022
|
|
204 15G+4 0.00002 -0.00098 0.00000 -0.00098 -0.00008
|
|
205 15G-4 -0.00241 0.00123 0.00245 -0.00123 0.00067
|
|
206 4 H 1S 0.00575 0.00000 0.00000 0.00000 0.00000
|
|
207 2S -0.10777 0.00000 0.00000 0.00000 0.00000
|
|
208 3S 0.91773 0.00000 0.00000 0.00000 0.00000
|
|
209 4S 0.15044 0.00000 0.00000 0.00000 0.00000
|
|
210 5S 0.06011 0.00000 0.00000 0.00000 0.00000
|
|
211 6PX 0.00034 0.00291 0.00291 0.00000 0.00631
|
|
212 6PY -0.00011 0.00000 0.00291 0.00291 0.00837
|
|
213 6PZ 0.00011 -0.00291 0.00000 0.00291 0.00207
|
|
214 7PX -0.00190 -0.00700 -0.00700 0.00000 -0.02714
|
|
215 7PY 0.01200 0.00000 -0.00700 -0.00700 -0.03602
|
|
216 7PZ -0.01200 0.00700 0.00000 -0.00700 -0.00889
|
|
217 8PX 0.07335 0.08450 0.08450 0.00000 0.13435
|
|
218 8PY -0.11218 0.00000 0.08450 0.08450 0.17835
|
|
219 8PZ 0.11218 -0.08450 0.00000 0.08450 0.04401
|
|
220 9PX -0.50171 -1.04285 -1.04285 0.00000 0.35061
|
|
221 9PY -0.29006 0.00000 -1.04285 -1.04285 0.46545
|
|
222 9PZ 0.29006 1.04285 0.00000 -1.04285 0.11484
|
|
223 10D 0 0.01768 0.03438 0.00000 -0.03438 0.00725
|
|
224 10D+1 0.00777 0.00000 -0.00750 -0.00750 0.01339
|
|
225 10D-1 0.01795 -0.00750 -0.00750 0.00000 0.01009
|
|
226 10D+2 -0.03062 -0.01985 -0.03970 -0.01985 0.02974
|
|
227 10D-2 -0.00777 0.00750 0.00000 -0.00750 0.00330
|
|
228 11D 0 -0.08726 -0.18020 0.00000 0.18020 -0.03495
|
|
229 11D+1 -0.03305 0.00000 0.04440 0.04440 -0.06181
|
|
230 11D-1 -0.08185 0.04440 0.04440 0.00000 -0.04656
|
|
231 11D+2 0.15114 0.10404 0.20808 0.10404 -0.14337
|
|
232 11D-2 0.03305 -0.04440 0.00000 0.04440 -0.01525
|
|
233 12D 0 0.46375 1.03221 0.00000 -1.03221 0.15346
|
|
234 12D+1 0.14673 0.00000 -0.34895 -0.34895 0.22877
|
|
235 12D-1 0.14545 -0.34895 -0.34895 0.00000 0.17232
|
|
236 12D+2 -0.80323 -0.59595 -1.19189 -0.59595 0.62959
|
|
237 12D-2 -0.14673 0.34895 0.00000 -0.34895 0.05645
|
|
238 13F 0 0.00046 -0.00446 0.00000 0.00446 0.00029
|
|
239 13F+1 0.00083 -0.00811 0.00265 0.00213 0.00405
|
|
240 13F-1 0.00302 0.00213 0.00265 -0.00811 0.00115
|
|
241 13F+2 0.00346 0.00680 0.00270 0.00680 0.00815
|
|
242 13F-2 -0.00253 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 -0.00107 -0.00064 0.00769 0.00165 0.00424
|
|
244 13F-3 -0.00176 -0.00165 -0.00769 0.00064 -0.00236
|
|
245 14F 0 -0.00122 0.03395 0.00000 -0.03395 -0.00033
|
|
246 14F+1 0.00475 0.05924 -0.01766 -0.02981 -0.02438
|
|
247 14F-1 -0.02870 -0.02981 -0.01766 0.05924 -0.00933
|
|
248 14F+2 -0.03535 -0.04864 -0.03770 -0.04864 -0.04446
|
|
249 14F-2 0.00475 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 -0.00613 0.00295 -0.05662 -0.02309 -0.02016
|
|
251 14F-3 0.02068 0.02309 0.05662 -0.00295 0.00892
|
|
252 15G 0 -0.00035 -0.00083 0.00000 0.00083 0.00007
|
|
253 15G+1 0.00158 0.00229 0.00029 -0.00201 -0.00016
|
|
254 15G-1 -0.00044 -0.00201 0.00029 0.00229 -0.00043
|
|
255 15G+2 -0.00042 -0.00074 -0.00148 -0.00074 -0.00043
|
|
256 15G-2 -0.00193 -0.00243 0.00000 0.00243 -0.00002
|
|
257 15G+3 -0.00266 -0.00087 -0.00271 -0.00184 0.00014
|
|
258 15G-3 0.00117 0.00184 0.00271 0.00087 -0.00022
|
|
259 15G+4 0.00002 0.00098 0.00000 -0.00098 -0.00008
|
|
260 15G-4 0.00241 0.00123 0.00245 0.00123 -0.00067
|
|
261 5 H 1S -0.00575 0.00000 0.00000 0.00000 0.00000
|
|
262 2S 0.10777 0.00000 0.00000 0.00000 0.00000
|
|
263 3S -0.91773 0.00000 0.00000 0.00000 0.00000
|
|
264 4S -0.15044 0.00000 0.00000 0.00000 0.00000
|
|
265 5S -0.06011 0.00000 0.00000 0.00000 0.00000
|
|
266 6PX 0.00034 0.00291 -0.00291 0.00000 -0.00631
|
|
267 6PY -0.00011 0.00000 -0.00291 0.00291 -0.00837
|
|
268 6PZ -0.00011 0.00291 0.00000 -0.00291 0.00207
|
|
269 7PX -0.00190 -0.00700 0.00700 0.00000 0.02714
|
|
270 7PY 0.01200 0.00000 0.00700 -0.00700 0.03602
|
|
271 7PZ 0.01200 -0.00700 0.00000 0.00700 -0.00889
|
|
272 8PX 0.07335 0.08450 -0.08450 0.00000 -0.13435
|
|
273 8PY -0.11218 0.00000 -0.08450 0.08450 -0.17835
|
|
274 8PZ -0.11218 0.08450 0.00000 -0.08450 0.04401
|
|
275 9PX -0.50171 -1.04285 1.04285 0.00000 -0.35061
|
|
276 9PY -0.29006 0.00000 1.04285 -1.04285 -0.46545
|
|
277 9PZ -0.29006 -1.04285 0.00000 1.04285 0.11484
|
|
278 10D 0 -0.01768 -0.03438 0.00000 0.03438 0.00725
|
|
279 10D+1 0.00777 0.00000 0.00750 -0.00750 -0.01339
|
|
280 10D-1 0.01795 -0.00750 0.00750 0.00000 -0.01009
|
|
281 10D+2 0.03062 0.01985 -0.03970 0.01985 0.02974
|
|
282 10D-2 0.00777 -0.00750 0.00000 0.00750 0.00330
|
|
283 11D 0 0.08726 0.18020 0.00000 -0.18020 -0.03495
|
|
284 11D+1 -0.03305 0.00000 -0.04440 0.04440 0.06181
|
|
285 11D-1 -0.08185 0.04440 -0.04440 0.00000 0.04656
|
|
286 11D+2 -0.15114 -0.10404 0.20808 -0.10404 -0.14337
|
|
287 11D-2 -0.03305 0.04440 0.00000 -0.04440 -0.01525
|
|
288 12D 0 -0.46375 -1.03221 0.00000 1.03221 0.15346
|
|
289 12D+1 0.14673 0.00000 0.34895 -0.34895 -0.22877
|
|
290 12D-1 0.14545 -0.34895 0.34895 0.00000 -0.17232
|
|
291 12D+2 0.80323 0.59595 -1.19189 0.59595 0.62959
|
|
292 12D-2 0.14673 -0.34895 0.00000 0.34895 0.05645
|
|
293 13F 0 -0.00046 0.00446 0.00000 -0.00446 0.00029
|
|
294 13F+1 0.00083 -0.00811 -0.00265 0.00213 -0.00405
|
|
295 13F-1 0.00302 0.00213 -0.00265 -0.00811 -0.00115
|
|
296 13F+2 -0.00346 -0.00680 0.00270 -0.00680 0.00815
|
|
297 13F-2 0.00253 0.00000 0.00000 0.00000 0.00000
|
|
298 13F+3 -0.00107 -0.00064 -0.00769 0.00165 -0.00424
|
|
299 13F-3 -0.00176 -0.00165 0.00769 0.00064 0.00236
|
|
300 14F 0 0.00122 -0.03395 0.00000 0.03395 -0.00033
|
|
301 14F+1 0.00475 0.05924 0.01766 -0.02981 0.02438
|
|
302 14F-1 -0.02870 -0.02981 0.01766 0.05924 0.00933
|
|
303 14F+2 0.03535 0.04864 -0.03770 0.04864 -0.04446
|
|
304 14F-2 -0.00475 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 -0.00613 0.00295 0.05662 -0.02309 0.02016
|
|
306 14F-3 0.02068 0.02309 -0.05662 -0.00295 -0.00892
|
|
307 15G 0 0.00035 0.00083 0.00000 -0.00083 0.00007
|
|
308 15G+1 0.00158 0.00229 -0.00029 -0.00201 0.00016
|
|
309 15G-1 -0.00044 -0.00201 -0.00029 0.00229 0.00043
|
|
310 15G+2 0.00042 0.00074 -0.00148 0.00074 -0.00043
|
|
311 15G-2 0.00193 0.00243 0.00000 -0.00243 -0.00002
|
|
312 15G+3 -0.00266 -0.00087 0.00271 -0.00184 -0.00014
|
|
313 15G-3 0.00117 0.00184 -0.00271 0.00087 0.00022
|
|
314 15G+4 -0.00002 -0.00098 0.00000 0.00098 -0.00008
|
|
315 15G-4 -0.00241 -0.00123 0.00245 -0.00123 -0.00067
|
|
86 87 88 89 90
|
|
(E)--V (T2)--V (T2)--V (T2)--V (A1)--V
|
|
Eigenvalues -- 2.19712 2.25713 2.25713 2.25713 2.27229
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.06069
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.03522
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.59819
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.62536
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.96377
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 19.84526
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 6.62893
|
|
8 8PX 0.00000 0.00000 0.00000 -0.13547 0.00000
|
|
9 8PY 0.00000 0.00000 -0.13547 0.00000 0.00000
|
|
10 8PZ 0.00000 -0.13547 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.10040 0.00000
|
|
12 9PY 0.00000 0.00000 0.10040 0.00000 0.00000
|
|
13 9PZ 0.00000 0.10040 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 -0.02802 0.00000
|
|
15 10PY 0.00000 0.00000 -0.02802 0.00000 0.00000
|
|
16 10PZ 0.00000 -0.02802 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 -0.15230 0.00000
|
|
18 11PY 0.00000 0.00000 -0.15230 0.00000 0.00000
|
|
19 11PZ 0.00000 -0.15230 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 3.64989 0.00000
|
|
21 12PY 0.00000 0.00000 3.64989 0.00000 0.00000
|
|
22 12PZ 0.00000 3.64989 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 -0.31356 0.00000
|
|
24 13PY 0.00000 0.00000 -0.31356 0.00000 0.00000
|
|
25 13PZ 0.00000 -0.31356 0.00000 0.00000 0.00000
|
|
26 14D 0 0.83217 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 2.75601 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 2.75601 0.00000
|
|
29 14D+2 -0.20284 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 2.75601 0.00000 0.00000 0.00000
|
|
31 15D 0 0.59959 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 2.54480 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 2.54480 0.00000
|
|
34 15D+2 -0.14615 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 2.54480 0.00000 0.00000 0.00000
|
|
36 16D 0 0.81115 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.74956 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.74956 0.00000
|
|
39 16D+2 -0.19772 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.74956 0.00000 0.00000 0.00000
|
|
41 17D 0 0.09264 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.06167 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.06167 0.00000
|
|
44 17D+2 -0.02258 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.06167 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 -1.71363 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 1.04938 0.00000
|
|
48 18F-1 0.00000 0.00000 1.04938 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 1.65024
|
|
51 18F+3 0.00000 0.00000 0.00000 -1.35474 0.00000
|
|
52 18F-3 0.00000 0.00000 1.35474 0.00000 0.00000
|
|
53 19F 0 0.00000 -0.57400 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.35150 0.00000
|
|
55 19F-1 0.00000 0.00000 0.35150 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 -1.09561
|
|
58 19F+3 0.00000 0.00000 0.00000 -0.45379 0.00000
|
|
59 19F-3 0.00000 0.00000 0.45379 0.00000 0.00000
|
|
60 20F 0 0.00000 0.11200 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.06859 0.00000
|
|
62 20F-1 0.00000 0.00000 -0.06859 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.70089
|
|
65 20F+3 0.00000 0.00000 0.00000 0.08854 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.08854 0.00000 0.00000
|
|
67 21G 0 -0.33968 0.00000 0.00000 0.00000 0.08284
|
|
68 21G+1 0.00000 0.00000 -0.42172 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 -0.42172 0.00000
|
|
70 21G+2 -0.12827 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 1.19280 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 -1.11577 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 1.11577 0.00000
|
|
74 21G+4 0.40191 0.00000 0.00000 0.00000 0.07001
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.02845 0.00000 0.00000 0.00000 0.02057
|
|
77 22G+1 0.00000 0.00000 0.01252 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.01252 0.00000
|
|
79 22G+2 0.01074 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 -0.03541 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.03312 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 -0.03312 0.00000
|
|
83 22G+4 -0.03366 0.00000 0.00000 0.00000 0.01738
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.03162 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 -0.18172 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.18172 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.09504 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.21456 0.00000
|
|
91 23H-3 0.00000 0.00000 0.21456 0.00000 0.00000
|
|
92 23H+4 0.00000 -0.29050 0.00000 0.00000 0.00000
|
|
93 23H-4 -0.02317 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.07960 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.07960 0.00000 0.00000
|
|
96 2 H 1S 0.00000 -0.00133 -0.00133 -0.00133 -0.01673
|
|
97 2S 0.00000 0.08941 0.08941 0.08941 0.05485
|
|
98 3S 0.00000 -1.91423 -1.91423 -1.91423 0.80422
|
|
99 4S 0.00000 -1.56684 -1.56684 -1.56684 -7.70266
|
|
100 5S 0.00000 0.32025 0.32025 0.32025 -1.04425
|
|
101 6PX 0.00603 0.02586 0.02586 -0.01266 -0.01138
|
|
102 6PY 0.00245 0.02586 -0.01266 0.02586 -0.01138
|
|
103 6PZ -0.00848 -0.01266 0.02586 0.02586 -0.01138
|
|
104 7PX -0.02593 -0.13160 -0.13160 0.04439 0.04775
|
|
105 7PY -0.01054 -0.13160 0.04439 -0.13160 0.04775
|
|
106 7PZ 0.03647 0.04439 -0.13160 -0.13160 0.04775
|
|
107 8PX 0.12838 1.03819 1.03819 0.00813 -0.56756
|
|
108 8PY 0.05216 1.03819 0.00813 1.03819 -0.56756
|
|
109 8PZ -0.18054 0.00813 1.03819 1.03819 -0.56756
|
|
110 9PX 0.33503 -0.83761 -0.83761 0.47556 2.50001
|
|
111 9PY 0.13612 -0.83761 0.47556 -0.83761 2.50001
|
|
112 9PZ -0.47115 0.47556 -0.83761 -0.83761 2.50001
|
|
113 10D 0 0.02974 0.00309 -0.00155 -0.00155 0.00000
|
|
114 10D+1 0.00392 0.00882 0.01857 0.00882 -0.01725
|
|
115 10D-1 0.00964 0.00882 0.00882 0.01857 -0.01725
|
|
116 10D+2 -0.00725 0.00000 -0.00268 0.00268 0.00000
|
|
117 10D-2 -0.01356 0.01857 0.00882 0.00882 -0.01725
|
|
118 11D 0 -0.14337 -0.00807 0.00404 0.00404 0.00000
|
|
119 11D+1 -0.01808 -0.05992 -0.11309 -0.05992 0.11068
|
|
120 11D-1 -0.04449 -0.05992 -0.05992 -0.11309 0.11068
|
|
121 11D+2 0.03495 0.00000 0.00699 -0.00699 0.00000
|
|
122 11D-2 0.06257 -0.11309 -0.05992 -0.05992 0.11068
|
|
123 12D 0 0.62959 0.01069 -0.00535 -0.00535 0.00000
|
|
124 12D+1 0.06690 0.06000 0.34354 0.06000 -0.67545
|
|
125 12D-1 0.16467 0.06000 0.06000 0.34354 -0.67545
|
|
126 12D+2 -0.15346 0.00000 -0.00926 0.00926 0.00000
|
|
127 12D-2 -0.23157 0.34354 0.06000 0.06000 -0.67545
|
|
128 13F 0 -0.00117 -0.00743 -0.00351 -0.00351 0.00996
|
|
129 13F+1 -0.00530 -0.00400 0.00830 0.00455 -0.00610
|
|
130 13F-1 -0.00657 -0.00400 0.00455 0.00830 -0.00610
|
|
131 13F+2 0.00199 0.00000 0.00777 -0.00777 0.00000
|
|
132 13F-2 0.00000 0.00718 0.00718 0.00718 -0.01011
|
|
133 13F+3 -0.00305 -0.00754 0.00198 -0.00587 0.00787
|
|
134 13F-3 0.00466 0.00754 0.00587 -0.00198 -0.00787
|
|
135 14F 0 0.00136 0.03960 0.00453 0.00453 -0.07054
|
|
136 14F+1 0.02675 0.03567 -0.04121 -0.02425 0.04320
|
|
137 14F-1 0.03496 0.03567 -0.02425 -0.04121 0.04320
|
|
138 14F+2 -0.01084 0.00000 -0.04863 0.04863 0.00000
|
|
139 14F-2 0.00000 -0.02038 -0.02038 -0.02038 0.08530
|
|
140 14F+3 0.01950 0.03336 -0.02620 0.03131 -0.05577
|
|
141 14F-3 -0.02659 -0.03336 -0.03131 0.02620 0.05577
|
|
142 15G 0 0.00028 -0.00070 0.00040 0.00040 0.00371
|
|
143 15G+1 0.00063 -0.00265 0.00027 0.00224 0.00142
|
|
144 15G-1 0.00049 -0.00265 0.00224 0.00027 0.00142
|
|
145 15G+2 0.00011 0.00000 -0.00098 0.00098 0.00000
|
|
146 15G-2 0.00007 -0.00076 0.00058 0.00058 -0.00403
|
|
147 15G+3 -0.00022 0.00038 0.00071 -0.00147 0.00377
|
|
148 15G-3 0.00013 -0.00038 0.00147 -0.00071 -0.00377
|
|
149 15G+4 -0.00033 0.00089 -0.00041 -0.00041 0.00314
|
|
150 15G-4 -0.00016 0.00000 0.00261 -0.00261 0.00000
|
|
151 3 H 1S 0.00000 -0.00133 0.00133 0.00133 -0.01673
|
|
152 2S 0.00000 0.08941 -0.08941 -0.08941 0.05485
|
|
153 3S 0.00000 -1.91423 1.91423 1.91423 0.80422
|
|
154 4S 0.00000 -1.56684 1.56684 1.56684 -7.70266
|
|
155 5S 0.00000 0.32025 -0.32025 -0.32025 -1.04425
|
|
156 6PX -0.00603 -0.02586 0.02586 -0.01266 0.01138
|
|
157 6PY -0.00245 -0.02586 -0.01266 0.02586 0.01138
|
|
158 6PZ -0.00848 -0.01266 -0.02586 -0.02586 -0.01138
|
|
159 7PX 0.02593 0.13160 -0.13160 0.04439 -0.04775
|
|
160 7PY 0.01054 0.13160 0.04439 -0.13160 -0.04775
|
|
161 7PZ 0.03647 0.04439 0.13160 0.13160 0.04775
|
|
162 8PX -0.12838 -1.03819 1.03819 0.00813 0.56756
|
|
163 8PY -0.05216 -1.03819 0.00813 1.03819 0.56756
|
|
164 8PZ -0.18054 0.00813 -1.03819 -1.03819 -0.56756
|
|
165 9PX -0.33503 0.83761 -0.83761 0.47556 -2.50001
|
|
166 9PY -0.13612 0.83761 0.47556 -0.83761 -2.50001
|
|
167 9PZ -0.47115 0.47556 0.83761 0.83761 2.50001
|
|
168 10D 0 0.02974 0.00309 0.00155 0.00155 0.00000
|
|
169 10D+1 -0.00392 -0.00882 0.01857 0.00882 0.01725
|
|
170 10D-1 -0.00964 -0.00882 0.00882 0.01857 0.01725
|
|
171 10D+2 -0.00725 0.00000 0.00268 -0.00268 0.00000
|
|
172 10D-2 -0.01356 0.01857 -0.00882 -0.00882 -0.01725
|
|
173 11D 0 -0.14337 -0.00807 -0.00404 -0.00404 0.00000
|
|
174 11D+1 0.01808 0.05992 -0.11309 -0.05992 -0.11068
|
|
175 11D-1 0.04449 0.05992 -0.05992 -0.11309 -0.11068
|
|
176 11D+2 0.03495 0.00000 -0.00699 0.00699 0.00000
|
|
177 11D-2 0.06257 -0.11309 0.05992 0.05992 0.11068
|
|
178 12D 0 0.62959 0.01069 0.00535 0.00535 0.00000
|
|
179 12D+1 -0.06690 -0.06000 0.34354 0.06000 0.67545
|
|
180 12D-1 -0.16467 -0.06000 0.06000 0.34354 0.67545
|
|
181 12D+2 -0.15346 0.00000 0.00926 -0.00926 0.00000
|
|
182 12D-2 -0.23157 0.34354 -0.06000 -0.06000 -0.67545
|
|
183 13F 0 -0.00117 -0.00743 0.00351 0.00351 0.00996
|
|
184 13F+1 0.00530 0.00400 0.00830 0.00455 0.00610
|
|
185 13F-1 0.00657 0.00400 0.00455 0.00830 0.00610
|
|
186 13F+2 0.00199 0.00000 -0.00777 0.00777 0.00000
|
|
187 13F-2 0.00000 0.00718 -0.00718 -0.00718 -0.01011
|
|
188 13F+3 0.00305 0.00754 0.00198 -0.00587 -0.00787
|
|
189 13F-3 -0.00466 -0.00754 0.00587 -0.00198 0.00787
|
|
190 14F 0 0.00136 0.03960 -0.00453 -0.00453 -0.07054
|
|
191 14F+1 -0.02675 -0.03567 -0.04121 -0.02425 -0.04320
|
|
192 14F-1 -0.03496 -0.03567 -0.02425 -0.04121 -0.04320
|
|
193 14F+2 -0.01084 0.00000 0.04863 -0.04863 0.00000
|
|
194 14F-2 0.00000 -0.02038 0.02038 0.02038 0.08530
|
|
195 14F+3 -0.01950 -0.03336 -0.02620 0.03131 0.05577
|
|
196 14F-3 0.02659 0.03336 -0.03131 0.02620 -0.05577
|
|
197 15G 0 0.00028 -0.00070 -0.00040 -0.00040 0.00371
|
|
198 15G+1 -0.00063 0.00265 0.00027 0.00224 -0.00142
|
|
199 15G-1 -0.00049 0.00265 0.00224 0.00027 -0.00142
|
|
200 15G+2 0.00011 0.00000 0.00098 -0.00098 0.00000
|
|
201 15G-2 0.00007 -0.00076 -0.00058 -0.00058 -0.00403
|
|
202 15G+3 0.00022 -0.00038 0.00071 -0.00147 -0.00377
|
|
203 15G-3 -0.00013 0.00038 0.00147 -0.00071 0.00377
|
|
204 15G+4 -0.00033 0.00089 0.00041 0.00041 0.00314
|
|
205 15G-4 -0.00016 0.00000 -0.00261 0.00261 0.00000
|
|
206 4 H 1S 0.00000 0.00133 -0.00133 0.00133 -0.01673
|
|
207 2S 0.00000 -0.08941 0.08941 -0.08941 0.05485
|
|
208 3S 0.00000 1.91423 -1.91423 1.91423 0.80422
|
|
209 4S 0.00000 1.56684 -1.56684 1.56684 -7.70266
|
|
210 5S 0.00000 -0.32025 0.32025 -0.32025 -1.04425
|
|
211 6PX -0.00603 0.02586 -0.02586 -0.01266 0.01138
|
|
212 6PY 0.00245 -0.02586 -0.01266 -0.02586 -0.01138
|
|
213 6PZ 0.00848 -0.01266 -0.02586 0.02586 0.01138
|
|
214 7PX 0.02593 -0.13160 0.13160 0.04439 -0.04775
|
|
215 7PY -0.01054 0.13160 0.04439 0.13160 0.04775
|
|
216 7PZ -0.03647 0.04439 0.13160 -0.13160 -0.04775
|
|
217 8PX -0.12838 1.03819 -1.03819 0.00813 0.56756
|
|
218 8PY 0.05216 -1.03819 0.00813 -1.03819 -0.56756
|
|
219 8PZ 0.18054 0.00813 -1.03819 1.03819 0.56756
|
|
220 9PX -0.33503 -0.83761 0.83761 0.47556 -2.50001
|
|
221 9PY 0.13612 0.83761 0.47556 0.83761 2.50001
|
|
222 9PZ 0.47115 0.47556 0.83761 -0.83761 -2.50001
|
|
223 10D 0 0.02974 -0.00309 -0.00155 0.00155 0.00000
|
|
224 10D+1 0.00392 -0.00882 0.01857 -0.00882 -0.01725
|
|
225 10D-1 -0.00964 0.00882 -0.00882 0.01857 0.01725
|
|
226 10D+2 -0.00725 0.00000 -0.00268 -0.00268 0.00000
|
|
227 10D-2 0.01356 0.01857 -0.00882 0.00882 0.01725
|
|
228 11D 0 -0.14337 0.00807 0.00404 -0.00404 0.00000
|
|
229 11D+1 -0.01808 0.05992 -0.11309 0.05992 0.11068
|
|
230 11D-1 0.04449 -0.05992 0.05992 -0.11309 -0.11068
|
|
231 11D+2 0.03495 0.00000 0.00699 0.00699 0.00000
|
|
232 11D-2 -0.06257 -0.11309 0.05992 -0.05992 -0.11068
|
|
233 12D 0 0.62959 -0.01069 -0.00535 0.00535 0.00000
|
|
234 12D+1 0.06690 -0.06000 0.34354 -0.06000 -0.67545
|
|
235 12D-1 -0.16467 0.06000 -0.06000 0.34354 0.67545
|
|
236 12D+2 -0.15346 0.00000 -0.00926 -0.00926 0.00000
|
|
237 12D-2 0.23157 0.34354 -0.06000 0.06000 0.67545
|
|
238 13F 0 0.00117 -0.00743 0.00351 -0.00351 -0.00996
|
|
239 13F+1 0.00530 -0.00400 -0.00830 0.00455 0.00610
|
|
240 13F-1 -0.00657 0.00400 0.00455 -0.00830 -0.00610
|
|
241 13F+2 -0.00199 0.00000 -0.00777 -0.00777 0.00000
|
|
242 13F-2 0.00000 -0.00718 0.00718 -0.00718 -0.01011
|
|
243 13F+3 0.00305 -0.00754 -0.00198 -0.00587 -0.00787
|
|
244 13F-3 0.00466 -0.00754 0.00587 0.00198 -0.00787
|
|
245 14F 0 -0.00136 0.03960 -0.00453 0.00453 0.07054
|
|
246 14F+1 -0.02675 0.03567 0.04121 -0.02425 -0.04320
|
|
247 14F-1 0.03496 -0.03567 -0.02425 0.04121 0.04320
|
|
248 14F+2 0.01084 0.00000 0.04863 0.04863 0.00000
|
|
249 14F-2 0.00000 0.02038 -0.02038 0.02038 0.08530
|
|
250 14F+3 -0.01950 0.03336 0.02620 0.03131 0.05577
|
|
251 14F-3 -0.02659 0.03336 -0.03131 -0.02620 0.05577
|
|
252 15G 0 0.00028 0.00070 0.00040 -0.00040 0.00371
|
|
253 15G+1 0.00063 0.00265 0.00027 -0.00224 0.00142
|
|
254 15G-1 -0.00049 -0.00265 -0.00224 0.00027 -0.00142
|
|
255 15G+2 0.00011 0.00000 -0.00098 -0.00098 0.00000
|
|
256 15G-2 -0.00007 -0.00076 -0.00058 0.00058 0.00403
|
|
257 15G+3 -0.00022 -0.00038 0.00071 0.00147 0.00377
|
|
258 15G-3 -0.00013 -0.00038 -0.00147 -0.00071 0.00377
|
|
259 15G+4 -0.00033 -0.00089 -0.00041 0.00041 0.00314
|
|
260 15G-4 0.00016 0.00000 -0.00261 -0.00261 0.00000
|
|
261 5 H 1S 0.00000 0.00133 0.00133 -0.00133 -0.01673
|
|
262 2S 0.00000 -0.08941 -0.08941 0.08941 0.05485
|
|
263 3S 0.00000 1.91423 1.91423 -1.91423 0.80422
|
|
264 4S 0.00000 1.56684 1.56684 -1.56684 -7.70266
|
|
265 5S 0.00000 -0.32025 -0.32025 0.32025 -1.04425
|
|
266 6PX 0.00603 -0.02586 -0.02586 -0.01266 -0.01138
|
|
267 6PY -0.00245 0.02586 -0.01266 -0.02586 0.01138
|
|
268 6PZ 0.00848 -0.01266 0.02586 -0.02586 0.01138
|
|
269 7PX -0.02593 0.13160 0.13160 0.04439 0.04775
|
|
270 7PY 0.01054 -0.13160 0.04439 0.13160 -0.04775
|
|
271 7PZ -0.03647 0.04439 -0.13160 0.13160 -0.04775
|
|
272 8PX 0.12838 -1.03819 -1.03819 0.00813 -0.56756
|
|
273 8PY -0.05216 1.03819 0.00813 -1.03819 0.56756
|
|
274 8PZ 0.18054 0.00813 1.03819 -1.03819 0.56756
|
|
275 9PX 0.33503 0.83761 0.83761 0.47556 2.50001
|
|
276 9PY -0.13612 -0.83761 0.47556 0.83761 -2.50001
|
|
277 9PZ 0.47115 0.47556 -0.83761 0.83761 -2.50001
|
|
278 10D 0 0.02974 -0.00309 0.00155 -0.00155 0.00000
|
|
279 10D+1 -0.00392 0.00882 0.01857 -0.00882 0.01725
|
|
280 10D-1 0.00964 -0.00882 -0.00882 0.01857 -0.01725
|
|
281 10D+2 -0.00725 0.00000 0.00268 0.00268 0.00000
|
|
282 10D-2 0.01356 0.01857 0.00882 -0.00882 0.01725
|
|
283 11D 0 -0.14337 0.00807 -0.00404 0.00404 0.00000
|
|
284 11D+1 0.01808 -0.05992 -0.11309 0.05992 -0.11068
|
|
285 11D-1 -0.04449 0.05992 0.05992 -0.11309 0.11068
|
|
286 11D+2 0.03495 0.00000 -0.00699 -0.00699 0.00000
|
|
287 11D-2 -0.06257 -0.11309 -0.05992 0.05992 -0.11068
|
|
288 12D 0 0.62959 -0.01069 0.00535 -0.00535 0.00000
|
|
289 12D+1 -0.06690 0.06000 0.34354 -0.06000 0.67545
|
|
290 12D-1 0.16467 -0.06000 -0.06000 0.34354 -0.67545
|
|
291 12D+2 -0.15346 0.00000 0.00926 0.00926 0.00000
|
|
292 12D-2 0.23157 0.34354 0.06000 -0.06000 0.67545
|
|
293 13F 0 0.00117 -0.00743 -0.00351 0.00351 -0.00996
|
|
294 13F+1 -0.00530 0.00400 -0.00830 0.00455 -0.00610
|
|
295 13F-1 0.00657 -0.00400 0.00455 -0.00830 0.00610
|
|
296 13F+2 -0.00199 0.00000 0.00777 0.00777 0.00000
|
|
297 13F-2 0.00000 -0.00718 -0.00718 0.00718 -0.01011
|
|
298 13F+3 -0.00305 0.00754 -0.00198 -0.00587 0.00787
|
|
299 13F-3 -0.00466 0.00754 0.00587 0.00198 0.00787
|
|
300 14F 0 -0.00136 0.03960 0.00453 -0.00453 0.07054
|
|
301 14F+1 0.02675 -0.03567 0.04121 -0.02425 0.04320
|
|
302 14F-1 -0.03496 0.03567 -0.02425 0.04121 -0.04320
|
|
303 14F+2 0.01084 0.00000 -0.04863 -0.04863 0.00000
|
|
304 14F-2 0.00000 0.02038 0.02038 -0.02038 0.08530
|
|
305 14F+3 0.01950 -0.03336 0.02620 0.03131 -0.05577
|
|
306 14F-3 0.02659 -0.03336 -0.03131 -0.02620 -0.05577
|
|
307 15G 0 0.00028 0.00070 -0.00040 0.00040 0.00371
|
|
308 15G+1 -0.00063 -0.00265 0.00027 -0.00224 -0.00142
|
|
309 15G-1 0.00049 0.00265 -0.00224 0.00027 0.00142
|
|
310 15G+2 0.00011 0.00000 0.00098 0.00098 0.00000
|
|
311 15G-2 -0.00007 -0.00076 0.00058 -0.00058 0.00403
|
|
312 15G+3 0.00022 0.00038 0.00071 0.00147 -0.00377
|
|
313 15G-3 0.00013 0.00038 -0.00147 -0.00071 -0.00377
|
|
314 15G+4 -0.00033 -0.00089 0.00041 -0.00041 0.00314
|
|
315 15G-4 0.00016 0.00000 0.00261 0.00261 0.00000
|
|
91 92 93 94 95
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 2.29602 2.29602 2.29602 2.46232 2.46232
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.08818 0.00000 0.00000 -0.06706
|
|
9 8PY 0.00000 0.00000 -0.08818 0.00000 0.00000
|
|
10 8PZ -0.08818 0.00000 0.00000 -0.06706 0.00000
|
|
11 9PX 0.00000 0.04801 0.00000 0.00000 -0.16004
|
|
12 9PY 0.00000 0.00000 0.04801 0.00000 0.00000
|
|
13 9PZ 0.04801 0.00000 0.00000 -0.16004 0.00000
|
|
14 10PX 0.00000 -0.29707 0.00000 0.00000 -1.27336
|
|
15 10PY 0.00000 0.00000 -0.29707 0.00000 0.00000
|
|
16 10PZ -0.29707 0.00000 0.00000 -1.27336 0.00000
|
|
17 11PX 0.00000 2.46128 0.00000 0.00000 8.12928
|
|
18 11PY 0.00000 0.00000 2.46128 0.00000 0.00000
|
|
19 11PZ 2.46128 0.00000 0.00000 8.12928 0.00000
|
|
20 12PX 0.00000 3.83807 0.00000 0.00000 17.78701
|
|
21 12PY 0.00000 0.00000 3.83807 0.00000 0.00000
|
|
22 12PZ 3.83807 0.00000 0.00000 17.78701 0.00000
|
|
23 13PX 0.00000 -0.68481 0.00000 0.00000 0.36289
|
|
24 13PY 0.00000 0.00000 -0.68481 0.00000 0.00000
|
|
25 13PZ -0.68481 0.00000 0.00000 0.36289 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 -1.09573 0.00000 0.00000
|
|
28 14D-1 0.00000 -1.09573 0.00000 0.00000 6.83414
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 -1.09573 0.00000 0.00000 6.83414 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.20266 0.00000 0.00000
|
|
33 15D-1 0.00000 0.20266 0.00000 0.00000 8.08287
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.20266 0.00000 0.00000 8.08287 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.28352 0.00000 0.00000
|
|
38 16D-1 0.00000 -0.28352 0.00000 0.00000 -0.64272
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 -0.28352 0.00000 0.00000 -0.64272 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.06605 0.00000 0.00000
|
|
43 17D-1 0.00000 -0.06605 0.00000 0.00000 -0.09530
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 -0.06605 0.00000 0.00000 -0.09530 0.00000
|
|
46 18F 0 0.97371 0.00000 0.00000 -1.91092 0.00000
|
|
47 18F+1 0.00000 -0.59627 0.00000 0.00000 1.17020
|
|
48 18F-1 0.00000 0.00000 -0.59627 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.76979 0.00000 0.00000 -1.51072
|
|
52 18F-3 0.00000 0.00000 -0.76979 0.00000 0.00000
|
|
53 19F 0 0.80274 0.00000 0.00000 -0.88047 0.00000
|
|
54 19F+1 0.00000 -0.49158 0.00000 0.00000 0.53917
|
|
55 19F-1 0.00000 0.00000 -0.49158 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.63462 0.00000 0.00000 -0.69607
|
|
59 19F-3 0.00000 0.00000 -0.63462 0.00000 0.00000
|
|
60 20F 0 -0.16994 0.00000 0.00000 -0.28761 0.00000
|
|
61 20F+1 0.00000 0.10407 0.00000 0.00000 0.17613
|
|
62 20F-1 0.00000 0.00000 0.10407 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 -0.13435 0.00000 0.00000 -0.22738
|
|
66 20F-3 0.00000 0.00000 0.13435 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.01352 0.00000 0.00000
|
|
69 21G-1 0.00000 -0.01352 0.00000 0.00000 0.02816
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.03825 0.00000 0.00000 -0.07964 0.00000
|
|
72 21G+3 0.00000 0.00000 -0.03578 0.00000 0.00000
|
|
73 21G-3 0.00000 0.03578 0.00000 0.00000 -0.07449
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.09309 0.00000 0.00000
|
|
78 22G-1 0.00000 -0.09309 0.00000 0.00000 -0.09561
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.26330 0.00000 0.00000 0.27042 0.00000
|
|
81 22G+3 0.00000 0.00000 -0.24629 0.00000 0.00000
|
|
82 22G-3 0.00000 0.24629 0.00000 0.00000 0.25296
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 -0.22230 0.00000 0.00000 0.10602 0.00000
|
|
86 23H+1 0.00000 -0.10523 0.00000 0.00000 -0.02309
|
|
87 23H-1 0.00000 0.00000 -0.10523 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.11957 0.00000 0.00000 -0.15879
|
|
91 23H-3 0.00000 0.00000 -0.11957 0.00000 0.00000
|
|
92 23H+4 0.00418 0.00000 0.00000 -0.12991 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 -0.15513 0.00000 0.00000 0.04870
|
|
95 23H-5 0.00000 0.00000 -0.15513 0.00000 0.00000
|
|
96 2 H 1S 0.00033 0.00033 0.00033 -0.02304 -0.02304
|
|
97 2S -0.03711 -0.03711 -0.03711 0.25867 0.25867
|
|
98 3S 0.41483 0.41483 0.41483 -0.61132 -0.61132
|
|
99 4S -1.86432 -1.86432 -1.86432 -14.94939 -14.94939
|
|
100 5S 0.55032 0.55032 0.55032 -0.02507 -0.02507
|
|
101 6PX 0.00335 0.01365 0.00335 0.01041 0.01105
|
|
102 6PY 0.00335 0.00335 0.01365 0.01041 0.01041
|
|
103 6PZ 0.01365 0.00335 0.00335 0.01105 0.01041
|
|
104 7PX -0.02144 -0.06482 -0.02144 -0.07591 -0.08568
|
|
105 7PY -0.02144 -0.02144 -0.06482 -0.07591 -0.07591
|
|
106 7PZ -0.06482 -0.02144 -0.02144 -0.08568 -0.07591
|
|
107 8PX 0.07485 0.38241 0.07485 0.30291 0.40011
|
|
108 8PY 0.07485 0.07485 0.38241 0.30291 0.30291
|
|
109 8PZ 0.38241 0.07485 0.07485 0.40011 0.30291
|
|
110 9PX 1.17414 -0.84271 1.17414 3.62592 4.32235
|
|
111 9PY 1.17414 1.17414 -0.84271 3.62592 3.62592
|
|
112 9PZ -0.84271 1.17414 1.17414 4.32235 3.62592
|
|
113 10D 0 0.01692 -0.00846 -0.00846 -0.00429 0.00215
|
|
114 10D+1 0.01781 0.01781 -0.02501 -0.01404 -0.01404
|
|
115 10D-1 0.01781 -0.02501 0.01781 -0.01404 -0.01334
|
|
116 10D+2 0.00000 0.01465 -0.01465 0.00000 -0.00372
|
|
117 10D-2 -0.02501 0.01781 0.01781 -0.01334 -0.01404
|
|
118 11D 0 -0.09375 0.04687 0.04687 0.02463 -0.01232
|
|
119 11D+1 -0.08590 -0.08590 0.13377 0.09332 0.09332
|
|
120 11D-1 -0.08590 0.13377 -0.08590 0.09332 0.08996
|
|
121 11D+2 0.00000 -0.08119 0.08119 0.00000 0.02133
|
|
122 11D-2 0.13377 -0.08590 -0.08590 0.08996 0.09332
|
|
123 12D 0 0.61310 -0.30655 -0.30655 -0.34062 0.17031
|
|
124 12D+1 0.27725 0.27725 -0.89900 -1.23630 -1.23630
|
|
125 12D-1 0.27725 -0.89900 0.27725 -1.23630 -1.01576
|
|
126 12D+2 0.00000 0.53096 -0.53096 0.00000 -0.29499
|
|
127 12D-2 -0.89900 0.27725 0.27725 -1.01576 -1.23630
|
|
128 13F 0 0.00480 0.00151 0.00151 0.00323 0.00786
|
|
129 13F+1 0.00186 -0.00294 -0.00371 -0.00683 -0.00198
|
|
130 13F-1 0.00186 -0.00371 -0.00294 -0.00683 -0.00279
|
|
131 13F+2 0.00000 0.00352 -0.00352 0.00000 -0.00255
|
|
132 13F-2 -0.00224 -0.00224 -0.00224 -0.01272 -0.01272
|
|
133 13F+3 0.00335 0.00380 -0.00096 0.00465 0.00256
|
|
134 13F-3 -0.00335 0.00096 -0.00380 -0.00465 -0.00778
|
|
135 14F 0 -0.05028 -0.01723 -0.01723 -0.04570 -0.08662
|
|
136 14F+1 -0.02383 0.03079 0.04493 0.07402 0.02798
|
|
137 14F-1 -0.02383 0.04493 0.03079 0.07402 0.03206
|
|
138 14F+2 0.00000 -0.04349 0.04349 0.00000 0.02654
|
|
139 14F-2 0.04258 0.04258 0.04258 0.14418 0.14418
|
|
140 14F+3 -0.04025 -0.03975 0.01301 -0.05223 -0.03613
|
|
141 14F-3 0.04025 -0.01301 0.03975 0.05223 0.08473
|
|
142 15G 0 -0.00132 0.00230 0.00230 0.00290 0.00411
|
|
143 15G+1 0.00397 -0.00110 -0.00067 0.00081 0.00228
|
|
144 15G-1 0.00397 -0.00067 -0.00110 0.00081 0.00157
|
|
145 15G+2 0.00000 0.00324 -0.00324 0.00000 0.00108
|
|
146 15G-2 0.00191 -0.00406 -0.00406 -0.00443 -0.00436
|
|
147 15G+3 0.00283 0.00475 -0.00178 0.00436 0.00380
|
|
148 15G-3 -0.00283 0.00178 -0.00475 -0.00436 -0.00415
|
|
149 15G+4 0.00378 -0.00051 -0.00051 0.00409 0.00266
|
|
150 15G-4 0.00000 0.00271 -0.00271 0.00000 -0.00079
|
|
151 3 H 1S 0.00033 -0.00033 -0.00033 -0.02304 0.02304
|
|
152 2S -0.03711 0.03711 0.03711 0.25867 -0.25867
|
|
153 3S 0.41483 -0.41483 -0.41483 -0.61132 0.61132
|
|
154 4S -1.86432 1.86432 1.86432 -14.94939 14.94939
|
|
155 5S 0.55032 -0.55032 -0.55032 -0.02507 0.02507
|
|
156 6PX -0.00335 0.01365 0.00335 -0.01041 0.01105
|
|
157 6PY -0.00335 0.00335 0.01365 -0.01041 0.01041
|
|
158 6PZ 0.01365 -0.00335 -0.00335 0.01105 -0.01041
|
|
159 7PX 0.02144 -0.06482 -0.02144 0.07591 -0.08568
|
|
160 7PY 0.02144 -0.02144 -0.06482 0.07591 -0.07591
|
|
161 7PZ -0.06482 0.02144 0.02144 -0.08568 0.07591
|
|
162 8PX -0.07485 0.38241 0.07485 -0.30291 0.40011
|
|
163 8PY -0.07485 0.07485 0.38241 -0.30291 0.30291
|
|
164 8PZ 0.38241 -0.07485 -0.07485 0.40011 -0.30291
|
|
165 9PX -1.17414 -0.84271 1.17414 -3.62592 4.32235
|
|
166 9PY -1.17414 1.17414 -0.84271 -3.62592 3.62592
|
|
167 9PZ -0.84271 -1.17414 -1.17414 4.32235 -3.62592
|
|
168 10D 0 0.01692 0.00846 0.00846 -0.00429 -0.00215
|
|
169 10D+1 -0.01781 0.01781 -0.02501 0.01404 -0.01404
|
|
170 10D-1 -0.01781 -0.02501 0.01781 0.01404 -0.01334
|
|
171 10D+2 0.00000 -0.01465 0.01465 0.00000 0.00372
|
|
172 10D-2 -0.02501 -0.01781 -0.01781 -0.01334 0.01404
|
|
173 11D 0 -0.09375 -0.04687 -0.04687 0.02463 0.01232
|
|
174 11D+1 0.08590 -0.08590 0.13377 -0.09332 0.09332
|
|
175 11D-1 0.08590 0.13377 -0.08590 -0.09332 0.08996
|
|
176 11D+2 0.00000 0.08119 -0.08119 0.00000 -0.02133
|
|
177 11D-2 0.13377 0.08590 0.08590 0.08996 -0.09332
|
|
178 12D 0 0.61310 0.30655 0.30655 -0.34062 -0.17031
|
|
179 12D+1 -0.27725 0.27725 -0.89900 1.23630 -1.23630
|
|
180 12D-1 -0.27725 -0.89900 0.27725 1.23630 -1.01576
|
|
181 12D+2 0.00000 -0.53096 0.53096 0.00000 0.29499
|
|
182 12D-2 -0.89900 -0.27725 -0.27725 -1.01576 1.23630
|
|
183 13F 0 0.00480 -0.00151 -0.00151 0.00323 -0.00786
|
|
184 13F+1 -0.00186 -0.00294 -0.00371 0.00683 -0.00198
|
|
185 13F-1 -0.00186 -0.00371 -0.00294 0.00683 -0.00279
|
|
186 13F+2 0.00000 -0.00352 0.00352 0.00000 0.00255
|
|
187 13F-2 -0.00224 0.00224 0.00224 -0.01272 0.01272
|
|
188 13F+3 -0.00335 0.00380 -0.00096 -0.00465 0.00256
|
|
189 13F-3 0.00335 0.00096 -0.00380 0.00465 -0.00778
|
|
190 14F 0 -0.05028 0.01723 0.01723 -0.04570 0.08662
|
|
191 14F+1 0.02383 0.03079 0.04493 -0.07402 0.02798
|
|
192 14F-1 0.02383 0.04493 0.03079 -0.07402 0.03206
|
|
193 14F+2 0.00000 0.04349 -0.04349 0.00000 -0.02654
|
|
194 14F-2 0.04258 -0.04258 -0.04258 0.14418 -0.14418
|
|
195 14F+3 0.04025 -0.03975 0.01301 0.05223 -0.03613
|
|
196 14F-3 -0.04025 -0.01301 0.03975 -0.05223 0.08473
|
|
197 15G 0 -0.00132 -0.00230 -0.00230 0.00290 -0.00411
|
|
198 15G+1 -0.00397 -0.00110 -0.00067 -0.00081 0.00228
|
|
199 15G-1 -0.00397 -0.00067 -0.00110 -0.00081 0.00157
|
|
200 15G+2 0.00000 -0.00324 0.00324 0.00000 -0.00108
|
|
201 15G-2 0.00191 0.00406 0.00406 -0.00443 0.00436
|
|
202 15G+3 -0.00283 0.00475 -0.00178 -0.00436 0.00380
|
|
203 15G-3 0.00283 0.00178 -0.00475 0.00436 -0.00415
|
|
204 15G+4 0.00378 0.00051 0.00051 0.00409 -0.00266
|
|
205 15G-4 0.00000 -0.00271 0.00271 0.00000 0.00079
|
|
206 4 H 1S -0.00033 -0.00033 0.00033 0.02304 0.02304
|
|
207 2S 0.03711 0.03711 -0.03711 -0.25867 -0.25867
|
|
208 3S -0.41483 -0.41483 0.41483 0.61132 0.61132
|
|
209 4S 1.86432 1.86432 -1.86432 14.94939 14.94939
|
|
210 5S -0.55032 -0.55032 0.55032 0.02507 0.02507
|
|
211 6PX 0.00335 0.01365 -0.00335 0.01041 0.01105
|
|
212 6PY -0.00335 -0.00335 0.01365 -0.01041 -0.01041
|
|
213 6PZ 0.01365 0.00335 -0.00335 0.01105 0.01041
|
|
214 7PX -0.02144 -0.06482 0.02144 -0.07591 -0.08568
|
|
215 7PY 0.02144 0.02144 -0.06482 0.07591 0.07591
|
|
216 7PZ -0.06482 -0.02144 0.02144 -0.08568 -0.07591
|
|
217 8PX 0.07485 0.38241 -0.07485 0.30291 0.40011
|
|
218 8PY -0.07485 -0.07485 0.38241 -0.30291 -0.30291
|
|
219 8PZ 0.38241 0.07485 -0.07485 0.40011 0.30291
|
|
220 9PX 1.17414 -0.84271 -1.17414 3.62592 4.32235
|
|
221 9PY -1.17414 -1.17414 -0.84271 -3.62592 -3.62592
|
|
222 9PZ -0.84271 1.17414 -1.17414 4.32235 3.62592
|
|
223 10D 0 -0.01692 0.00846 -0.00846 0.00429 -0.00215
|
|
224 10D+1 -0.01781 -0.01781 -0.02501 0.01404 0.01404
|
|
225 10D-1 0.01781 -0.02501 -0.01781 -0.01404 -0.01334
|
|
226 10D+2 0.00000 -0.01465 -0.01465 0.00000 0.00372
|
|
227 10D-2 -0.02501 0.01781 -0.01781 -0.01334 -0.01404
|
|
228 11D 0 0.09375 -0.04687 0.04687 -0.02463 0.01232
|
|
229 11D+1 0.08590 0.08590 0.13377 -0.09332 -0.09332
|
|
230 11D-1 -0.08590 0.13377 0.08590 0.09332 0.08996
|
|
231 11D+2 0.00000 0.08119 0.08119 0.00000 -0.02133
|
|
232 11D-2 0.13377 -0.08590 0.08590 0.08996 0.09332
|
|
233 12D 0 -0.61310 0.30655 -0.30655 0.34062 -0.17031
|
|
234 12D+1 -0.27725 -0.27725 -0.89900 1.23630 1.23630
|
|
235 12D-1 0.27725 -0.89900 -0.27725 -1.23630 -1.01576
|
|
236 12D+2 0.00000 -0.53096 -0.53096 0.00000 0.29499
|
|
237 12D-2 -0.89900 0.27725 -0.27725 -1.01576 -1.23630
|
|
238 13F 0 0.00480 0.00151 -0.00151 0.00323 0.00786
|
|
239 13F+1 0.00186 -0.00294 0.00371 -0.00683 -0.00198
|
|
240 13F-1 -0.00186 0.00371 -0.00294 0.00683 0.00279
|
|
241 13F+2 0.00000 0.00352 0.00352 0.00000 -0.00255
|
|
242 13F-2 0.00224 0.00224 -0.00224 0.01272 0.01272
|
|
243 13F+3 0.00335 0.00380 0.00096 0.00465 0.00256
|
|
244 13F-3 0.00335 -0.00096 -0.00380 0.00465 0.00778
|
|
245 14F 0 -0.05028 -0.01723 0.01723 -0.04570 -0.08662
|
|
246 14F+1 -0.02383 0.03079 -0.04493 0.07402 0.02798
|
|
247 14F-1 0.02383 -0.04493 0.03079 -0.07402 -0.03206
|
|
248 14F+2 0.00000 -0.04349 -0.04349 0.00000 0.02654
|
|
249 14F-2 -0.04258 -0.04258 0.04258 -0.14418 -0.14418
|
|
250 14F+3 -0.04025 -0.03975 -0.01301 -0.05223 -0.03613
|
|
251 14F-3 -0.04025 0.01301 0.03975 -0.05223 -0.08473
|
|
252 15G 0 0.00132 -0.00230 0.00230 -0.00290 -0.00411
|
|
253 15G+1 -0.00397 0.00110 -0.00067 -0.00081 -0.00228
|
|
254 15G-1 0.00397 -0.00067 0.00110 0.00081 0.00157
|
|
255 15G+2 0.00000 -0.00324 -0.00324 0.00000 -0.00108
|
|
256 15G-2 0.00191 -0.00406 0.00406 -0.00443 -0.00436
|
|
257 15G+3 -0.00283 -0.00475 -0.00178 -0.00436 -0.00380
|
|
258 15G-3 -0.00283 0.00178 0.00475 -0.00436 -0.00415
|
|
259 15G+4 -0.00378 0.00051 -0.00051 -0.00409 -0.00266
|
|
260 15G-4 0.00000 0.00271 0.00271 0.00000 -0.00079
|
|
261 5 H 1S -0.00033 0.00033 -0.00033 0.02304 -0.02304
|
|
262 2S 0.03711 -0.03711 0.03711 -0.25867 0.25867
|
|
263 3S -0.41483 0.41483 -0.41483 0.61132 -0.61132
|
|
264 4S 1.86432 -1.86432 1.86432 14.94939 -14.94939
|
|
265 5S -0.55032 0.55032 -0.55032 0.02507 -0.02507
|
|
266 6PX -0.00335 0.01365 -0.00335 -0.01041 0.01105
|
|
267 6PY 0.00335 -0.00335 0.01365 0.01041 -0.01041
|
|
268 6PZ 0.01365 -0.00335 0.00335 0.01105 -0.01041
|
|
269 7PX 0.02144 -0.06482 0.02144 0.07591 -0.08568
|
|
270 7PY -0.02144 0.02144 -0.06482 -0.07591 0.07591
|
|
271 7PZ -0.06482 0.02144 -0.02144 -0.08568 0.07591
|
|
272 8PX -0.07485 0.38241 -0.07485 -0.30291 0.40011
|
|
273 8PY 0.07485 -0.07485 0.38241 0.30291 -0.30291
|
|
274 8PZ 0.38241 -0.07485 0.07485 0.40011 -0.30291
|
|
275 9PX -1.17414 -0.84271 -1.17414 -3.62592 4.32235
|
|
276 9PY 1.17414 -1.17414 -0.84271 3.62592 -3.62592
|
|
277 9PZ -0.84271 -1.17414 1.17414 4.32235 -3.62592
|
|
278 10D 0 -0.01692 -0.00846 0.00846 0.00429 0.00215
|
|
279 10D+1 0.01781 -0.01781 -0.02501 -0.01404 0.01404
|
|
280 10D-1 -0.01781 -0.02501 -0.01781 0.01404 -0.01334
|
|
281 10D+2 0.00000 0.01465 0.01465 0.00000 -0.00372
|
|
282 10D-2 -0.02501 -0.01781 0.01781 -0.01334 0.01404
|
|
283 11D 0 0.09375 0.04687 -0.04687 -0.02463 -0.01232
|
|
284 11D+1 -0.08590 0.08590 0.13377 0.09332 -0.09332
|
|
285 11D-1 0.08590 0.13377 0.08590 -0.09332 0.08996
|
|
286 11D+2 0.00000 -0.08119 -0.08119 0.00000 0.02133
|
|
287 11D-2 0.13377 0.08590 -0.08590 0.08996 -0.09332
|
|
288 12D 0 -0.61310 -0.30655 0.30655 0.34062 0.17031
|
|
289 12D+1 0.27725 -0.27725 -0.89900 -1.23630 1.23630
|
|
290 12D-1 -0.27725 -0.89900 -0.27725 1.23630 -1.01576
|
|
291 12D+2 0.00000 0.53096 0.53096 0.00000 -0.29499
|
|
292 12D-2 -0.89900 -0.27725 0.27725 -1.01576 1.23630
|
|
293 13F 0 0.00480 -0.00151 0.00151 0.00323 -0.00786
|
|
294 13F+1 -0.00186 -0.00294 0.00371 0.00683 -0.00198
|
|
295 13F-1 0.00186 0.00371 -0.00294 -0.00683 0.00279
|
|
296 13F+2 0.00000 -0.00352 -0.00352 0.00000 0.00255
|
|
297 13F-2 0.00224 -0.00224 0.00224 0.01272 -0.01272
|
|
298 13F+3 -0.00335 0.00380 0.00096 -0.00465 0.00256
|
|
299 13F-3 -0.00335 -0.00096 -0.00380 -0.00465 0.00778
|
|
300 14F 0 -0.05028 0.01723 -0.01723 -0.04570 0.08662
|
|
301 14F+1 0.02383 0.03079 -0.04493 -0.07402 0.02798
|
|
302 14F-1 -0.02383 -0.04493 0.03079 0.07402 -0.03206
|
|
303 14F+2 0.00000 0.04349 0.04349 0.00000 -0.02654
|
|
304 14F-2 -0.04258 0.04258 -0.04258 -0.14418 0.14418
|
|
305 14F+3 0.04025 -0.03975 -0.01301 0.05223 -0.03613
|
|
306 14F-3 0.04025 0.01301 0.03975 0.05223 -0.08473
|
|
307 15G 0 0.00132 0.00230 -0.00230 -0.00290 0.00411
|
|
308 15G+1 0.00397 0.00110 -0.00067 0.00081 -0.00228
|
|
309 15G-1 -0.00397 -0.00067 0.00110 -0.00081 0.00157
|
|
310 15G+2 0.00000 0.00324 0.00324 0.00000 0.00108
|
|
311 15G-2 0.00191 0.00406 -0.00406 -0.00443 0.00436
|
|
312 15G+3 0.00283 -0.00475 -0.00178 0.00436 -0.00380
|
|
313 15G-3 0.00283 0.00178 0.00475 0.00436 -0.00415
|
|
314 15G+4 -0.00378 -0.00051 0.00051 -0.00409 0.00266
|
|
315 15G-4 0.00000 -0.00271 -0.00271 0.00000 0.00079
|
|
96 97 98 99 100
|
|
(T2)--V (A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.46232 2.47401 2.49835 2.52294 2.52294
|
|
1 1 Si 1S 0.00000 0.05891 0.04420 0.00000 0.00000
|
|
2 2S 0.00000 -0.01650 -0.12265 0.00000 0.00000
|
|
3 3S 0.00000 0.71744 0.07051 0.00000 0.00000
|
|
4 4S 0.00000 3.30478 -1.45185 0.00000 0.00000
|
|
5 5S 0.00000 -29.40225 -4.14778 0.00000 0.00000
|
|
6 6S 0.00000 69.72873 36.63929 0.00000 0.00000
|
|
7 7S 0.00000 -3.18750 -2.65136 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY -0.06706 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY -0.16004 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY -1.27336 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 8.12928 0.00000 0.00000 0.00000 0.00000
|
|
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270 7PY -0.08568 0.09682 0.12413 0.08769 0.03313
|
|
271 7PZ -0.07591 0.09682 0.12413 -0.07254 0.05937
|
|
272 8PX -0.30291 1.30176 0.82470 -0.09189 -0.56114
|
|
273 8PY 0.40011 -1.30176 -0.82470 -0.53190 -0.20099
|
|
274 8PZ 0.30291 -1.30176 -0.82470 0.44001 -0.36015
|
|
275 9PX -3.62592 2.21922 2.41172 0.11587 0.70757
|
|
276 9PY 4.32235 -2.21922 -2.41172 0.67070 0.25344
|
|
277 9PZ 3.62592 -2.21922 -2.41172 -0.55483 0.45413
|
|
278 10D 0 -0.00215 0.00000 0.00000 0.00755 -0.00618
|
|
279 10D+1 -0.01334 -0.01989 0.01555 0.02941 0.01111
|
|
280 10D-1 0.01404 0.01989 -0.01555 0.00508 0.03103
|
|
281 10D+2 -0.00372 0.00000 0.00000 0.00618 0.00755
|
|
282 10D-2 -0.01404 -0.01989 0.01555 -0.02433 0.01992
|
|
283 11D 0 0.01232 0.00000 0.00000 -0.03686 0.03017
|
|
284 11D+1 0.08996 0.13782 -0.08202 -0.15113 -0.05711
|
|
285 11D-1 -0.09332 -0.13782 0.08202 -0.02611 -0.15943
|
|
286 11D+2 0.02133 0.00000 0.00000 -0.03017 -0.03686
|
|
287 11D-2 0.09332 0.13782 -0.08202 0.12502 -0.10233
|
|
288 12D 0 -0.17031 0.00000 0.00000 0.19888 -0.16278
|
|
289 12D+1 -1.01576 -0.23560 0.76550 0.74213 0.28043
|
|
290 12D-1 1.23630 0.23560 -0.76550 0.12821 0.78292
|
|
291 12D+2 -0.29499 0.00000 0.00000 0.16278 0.19888
|
|
292 12D-2 -1.23630 -0.23560 0.76550 -0.61392 0.50249
|
|
293 13F 0 0.00786 0.01420 0.00115 0.00144 -0.00118
|
|
294 13F+1 0.00279 0.00870 0.00071 -0.00215 0.00151
|
|
295 13F-1 -0.00198 -0.00870 -0.00071 0.00190 -0.00181
|
|
296 13F+2 0.00255 0.00000 0.00000 0.00190 0.00232
|
|
297 13F-2 0.01272 0.01749 0.00376 0.00000 0.00000
|
|
298 13F+3 -0.00778 -0.01123 -0.00091 -0.00205 -0.00116
|
|
299 13F-3 -0.00256 -0.01123 -0.00091 0.00073 0.00224
|
|
300 14F 0 -0.08662 -0.09345 0.00495 -0.00534 0.00437
|
|
301 14F+1 -0.03206 -0.05723 0.00303 0.02085 -0.00770
|
|
302 14F-1 0.02798 0.05723 -0.00303 -0.01167 0.01892
|
|
303 14F+2 -0.02654 0.00000 0.00000 -0.01748 -0.02136
|
|
304 14F-2 -0.14418 -0.12288 0.00237 0.00000 0.00000
|
|
305 14F+3 0.08473 0.07388 -0.00391 0.01756 0.00266
|
|
306 14F-3 0.03613 0.07388 -0.00391 0.00087 -0.01774
|
|
307 15G 0 -0.00411 -0.00813 0.00087 0.00186 -0.00152
|
|
308 15G+1 0.00157 0.00220 -0.00065 0.00115 -0.00015
|
|
309 15G-1 -0.00228 -0.00220 0.00065 -0.00037 0.00110
|
|
310 15G+2 0.00108 0.00000 0.00000 -0.00235 -0.00288
|
|
311 15G-2 -0.00436 -0.00622 0.00182 0.00225 -0.00184
|
|
312 15G+3 0.00415 0.00582 -0.00171 0.00247 0.00115
|
|
313 15G-3 0.00380 0.00582 -0.00171 -0.00064 -0.00265
|
|
314 15G+4 -0.00266 -0.00687 0.00073 -0.00220 0.00180
|
|
315 15G-4 0.00079 0.00000 0.00000 0.00037 0.00045
|
|
101 102 103 104 105
|
|
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.76423 2.76423 2.76423 2.95004 2.95004
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.07948 0.00000 0.00000
|
|
9 8PY 0.00000 0.07948 0.00000 0.00000 0.00000
|
|
10 8PZ 0.07948 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 -0.07872 0.00000 0.00000
|
|
12 9PY 0.00000 -0.07872 0.00000 0.00000 0.00000
|
|
13 9PZ -0.07872 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.06390 0.00000 0.00000
|
|
15 10PY 0.00000 0.06390 0.00000 0.00000 0.00000
|
|
16 10PZ 0.06390 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 -2.19981 0.00000 0.00000
|
|
18 11PY 0.00000 -2.19981 0.00000 0.00000 0.00000
|
|
19 11PZ -2.19981 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 3.81189 0.00000 0.00000
|
|
21 12PY 0.00000 3.81189 0.00000 0.00000 0.00000
|
|
22 12PZ 3.81189 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.69166 0.00000 0.00000
|
|
24 13PY 0.00000 0.69166 0.00000 0.00000 0.00000
|
|
25 13PZ 0.69166 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.06053 1.18254
|
|
27 14D+1 0.00000 2.41146 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 2.41146 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 1.18254 -0.06053
|
|
30 14D-2 2.41146 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.29683 5.79871
|
|
32 15D+1 0.00000 -2.10195 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 -2.10195 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 5.79871 -0.29683
|
|
35 15D-2 -2.10195 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.08072 -1.57684
|
|
37 16D+1 0.00000 -0.30103 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 -0.30103 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 -1.57684 0.08072
|
|
40 16D-2 -0.30103 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00266 0.05201
|
|
42 17D+1 0.00000 -0.11273 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.11273 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.05201 -0.00266
|
|
45 17D-2 -0.11273 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 -1.27253 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.77926 0.00000 0.00000
|
|
48 18F-1 0.00000 0.77926 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 -1.00603 0.00000 0.00000
|
|
52 18F-3 0.00000 1.00603 0.00000 0.00000 0.00000
|
|
53 19F 0 1.86950 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 -1.14483 0.00000 0.00000
|
|
55 19F-1 0.00000 -1.14483 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 1.47797 0.00000 0.00000
|
|
59 19F-3 0.00000 -1.47797 0.00000 0.00000 0.00000
|
|
60 20F 0 -0.31169 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.19087 0.00000 0.00000
|
|
62 20F-1 0.00000 0.19087 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 -0.24641 0.00000 0.00000
|
|
66 20F-3 0.00000 0.24641 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.04692 -0.91657
|
|
68 21G+1 0.00000 -0.17528 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 -0.17528 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 1.41994 -0.07268
|
|
71 21G-2 0.49577 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 -0.46375 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.46375 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.05551 1.08450
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00010 0.00201
|
|
77 22G+1 0.00000 0.00869 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00869 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 -0.00311 0.00016
|
|
80 22G-2 -0.02459 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.02300 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 -0.02300 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 -0.00012 -0.00237
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 -0.04593 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00628 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00628 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.01568 0.30627
|
|
90 23H+3 0.00000 0.00000 0.06361 0.00000 0.00000
|
|
91 23H-3 0.00000 -0.06361 0.00000 0.00000 0.00000
|
|
92 23H+4 0.04977 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.30627 -0.01568
|
|
94 23H+5 0.00000 0.00000 -0.02238 0.00000 0.00000
|
|
95 23H-5 0.00000 -0.02238 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00739 0.00739 0.00739 0.00000 0.00000
|
|
97 2S 0.34777 0.34777 0.34777 0.00000 0.00000
|
|
98 3S -0.00413 -0.00413 -0.00413 0.00000 0.00000
|
|
99 4S -1.11819 -1.11819 -1.11819 0.00000 0.00000
|
|
100 5S -0.77283 -0.77283 -0.77283 0.00000 0.00000
|
|
101 6PX -0.01278 -0.01278 -0.03607 -0.01686 0.01092
|
|
102 6PY -0.01278 -0.03607 -0.01278 0.01788 0.00914
|
|
103 6PZ -0.03607 -0.01278 -0.01278 -0.00103 -0.02006
|
|
104 7PX 0.06148 0.06148 0.17529 0.08672 -0.05617
|
|
105 7PY 0.06148 0.17529 0.06148 -0.09200 -0.04702
|
|
106 7PZ 0.17529 0.06148 0.06148 0.00528 0.10318
|
|
107 8PX -0.36960 -0.36960 -1.10098 -0.57068 0.36962
|
|
108 8PY -0.36960 -1.10098 -0.36960 0.60544 0.30941
|
|
109 8PZ -1.10098 -0.36960 -0.36960 -0.03476 -0.67903
|
|
110 9PX 0.09124 0.09124 0.07717 -1.18258 0.76594
|
|
111 9PY 0.09124 0.07717 0.09124 1.25461 0.64118
|
|
112 9PZ 0.07717 0.09124 0.09124 -0.07203 -1.40712
|
|
113 10D 0 0.00674 -0.00337 -0.00337 0.00091 0.01782
|
|
114 10D+1 0.01383 0.00340 0.01383 0.00778 0.00398
|
|
115 10D-1 0.01383 0.01383 0.00340 -0.00734 0.00475
|
|
116 10D+2 0.00000 -0.00584 0.00584 0.01782 -0.00091
|
|
117 10D-2 0.00340 0.01383 0.01383 -0.00045 -0.00873
|
|
118 11D 0 -0.03927 0.01964 0.01964 -0.00614 -0.11991
|
|
119 11D+1 -0.07218 -0.01448 -0.07218 -0.04953 -0.02531
|
|
120 11D-1 -0.07218 -0.07218 -0.01448 0.04668 -0.03024
|
|
121 11D+2 0.00000 0.03401 -0.03401 -0.11991 0.00614
|
|
122 11D-2 -0.01448 -0.07218 -0.07218 0.00284 0.05555
|
|
123 12D 0 0.39293 -0.19647 -0.19647 0.07166 1.40001
|
|
124 12D+1 0.46270 0.04611 0.46270 0.57931 0.29606
|
|
125 12D-1 0.46270 0.46270 0.04611 -0.54605 0.35367
|
|
126 12D+2 0.00000 -0.34029 0.34029 1.40001 -0.07166
|
|
127 12D-2 0.04611 0.46270 0.46270 -0.03326 -0.64973
|
|
128 13F 0 0.00161 -0.00011 -0.00011 0.00056 0.01091
|
|
129 13F+1 -0.00007 0.00020 -0.00099 -0.00231 0.00873
|
|
130 13F-1 -0.00007 -0.00099 0.00020 0.00319 0.00845
|
|
131 13F+2 0.00000 0.00017 -0.00017 0.00767 -0.00039
|
|
132 13F-2 -0.00848 -0.00848 -0.00848 0.00000 0.00000
|
|
133 13F+3 -0.00019 0.00002 0.00127 0.00981 -0.00075
|
|
134 13F-3 0.00019 -0.00127 -0.00002 0.00983 -0.00026
|
|
135 14F 0 -0.01064 0.00572 0.00572 -0.00512 -0.09999
|
|
136 14F+1 -0.01220 0.00519 0.00652 0.00510 -0.10491
|
|
137 14F-1 -0.01220 0.00652 0.00519 -0.01578 -0.10384
|
|
138 14F+2 0.00000 0.01100 -0.01100 -0.10774 0.00551
|
|
139 14F-2 0.04619 0.04619 0.04619 0.00000 0.00000
|
|
140 14F+3 -0.00221 0.01126 -0.00841 -0.10235 -0.01242
|
|
141 14F-3 0.00221 0.00841 -0.01126 -0.10054 0.02280
|
|
142 15G 0 -0.00119 -0.00002 -0.00002 -0.00016 -0.00321
|
|
143 15G+1 -0.00006 -0.00027 0.00031 -0.00079 0.00638
|
|
144 15G-1 -0.00006 0.00031 -0.00027 0.00143 0.00626
|
|
145 15G+2 0.00000 -0.00105 0.00105 0.00497 -0.00025
|
|
146 15G-2 0.00076 -0.00035 -0.00035 0.00032 0.00622
|
|
147 15G+3 0.00039 -0.00071 0.00026 0.00623 0.00062
|
|
148 15G-3 -0.00039 -0.00026 0.00071 0.00613 -0.00125
|
|
149 15G+4 0.00058 -0.00081 -0.00081 0.00019 0.00379
|
|
150 15G-4 0.00000 0.00020 -0.00020 0.00645 -0.00033
|
|
151 3 H 1S 0.00739 -0.00739 -0.00739 0.00000 0.00000
|
|
152 2S 0.34777 -0.34777 -0.34777 0.00000 0.00000
|
|
153 3S -0.00413 0.00413 0.00413 0.00000 0.00000
|
|
154 4S -1.11819 1.11819 1.11819 0.00000 0.00000
|
|
155 5S -0.77283 0.77283 0.77283 0.00000 0.00000
|
|
156 6PX 0.01278 -0.01278 -0.03607 0.01686 -0.01092
|
|
157 6PY 0.01278 -0.03607 -0.01278 -0.01788 -0.00914
|
|
158 6PZ -0.03607 0.01278 0.01278 -0.00103 -0.02006
|
|
159 7PX -0.06148 0.06148 0.17529 -0.08672 0.05617
|
|
160 7PY -0.06148 0.17529 0.06148 0.09200 0.04702
|
|
161 7PZ 0.17529 -0.06148 -0.06148 0.00528 0.10318
|
|
162 8PX 0.36960 -0.36960 -1.10098 0.57068 -0.36962
|
|
163 8PY 0.36960 -1.10098 -0.36960 -0.60544 -0.30941
|
|
164 8PZ -1.10098 0.36960 0.36960 -0.03476 -0.67903
|
|
165 9PX -0.09124 0.09124 0.07717 1.18258 -0.76594
|
|
166 9PY -0.09124 0.07717 0.09124 -1.25461 -0.64118
|
|
167 9PZ 0.07717 -0.09124 -0.09124 -0.07203 -1.40712
|
|
168 10D 0 0.00674 0.00337 0.00337 0.00091 0.01782
|
|
169 10D+1 -0.01383 0.00340 0.01383 -0.00778 -0.00398
|
|
170 10D-1 -0.01383 0.01383 0.00340 0.00734 -0.00475
|
|
171 10D+2 0.00000 0.00584 -0.00584 0.01782 -0.00091
|
|
172 10D-2 0.00340 -0.01383 -0.01383 -0.00045 -0.00873
|
|
173 11D 0 -0.03927 -0.01964 -0.01964 -0.00614 -0.11991
|
|
174 11D+1 0.07218 -0.01448 -0.07218 0.04953 0.02531
|
|
175 11D-1 0.07218 -0.07218 -0.01448 -0.04668 0.03024
|
|
176 11D+2 0.00000 -0.03401 0.03401 -0.11991 0.00614
|
|
177 11D-2 -0.01448 0.07218 0.07218 0.00284 0.05555
|
|
178 12D 0 0.39293 0.19647 0.19647 0.07166 1.40001
|
|
179 12D+1 -0.46270 0.04611 0.46270 -0.57931 -0.29606
|
|
180 12D-1 -0.46270 0.46270 0.04611 0.54605 -0.35367
|
|
181 12D+2 0.00000 0.34029 -0.34029 1.40001 -0.07166
|
|
182 12D-2 0.04611 -0.46270 -0.46270 -0.03326 -0.64973
|
|
183 13F 0 0.00161 0.00011 0.00011 0.00056 0.01091
|
|
184 13F+1 0.00007 0.00020 -0.00099 0.00231 -0.00873
|
|
185 13F-1 0.00007 -0.00099 0.00020 -0.00319 -0.00845
|
|
186 13F+2 0.00000 -0.00017 0.00017 0.00767 -0.00039
|
|
187 13F-2 -0.00848 0.00848 0.00848 0.00000 0.00000
|
|
188 13F+3 0.00019 0.00002 0.00127 -0.00981 0.00075
|
|
189 13F-3 -0.00019 -0.00127 -0.00002 -0.00983 0.00026
|
|
190 14F 0 -0.01064 -0.00572 -0.00572 -0.00512 -0.09999
|
|
191 14F+1 0.01220 0.00519 0.00652 -0.00510 0.10491
|
|
192 14F-1 0.01220 0.00652 0.00519 0.01578 0.10384
|
|
193 14F+2 0.00000 -0.01100 0.01100 -0.10774 0.00551
|
|
194 14F-2 0.04619 -0.04619 -0.04619 0.00000 0.00000
|
|
195 14F+3 0.00221 0.01126 -0.00841 0.10235 0.01242
|
|
196 14F-3 -0.00221 0.00841 -0.01126 0.10054 -0.02280
|
|
197 15G 0 -0.00119 0.00002 0.00002 -0.00016 -0.00321
|
|
198 15G+1 0.00006 -0.00027 0.00031 0.00079 -0.00638
|
|
199 15G-1 0.00006 0.00031 -0.00027 -0.00143 -0.00626
|
|
200 15G+2 0.00000 0.00105 -0.00105 0.00497 -0.00025
|
|
201 15G-2 0.00076 0.00035 0.00035 0.00032 0.00622
|
|
202 15G+3 -0.00039 -0.00071 0.00026 -0.00623 -0.00062
|
|
203 15G-3 0.00039 -0.00026 0.00071 -0.00613 0.00125
|
|
204 15G+4 0.00058 0.00081 0.00081 0.00019 0.00379
|
|
205 15G-4 0.00000 -0.00020 0.00020 0.00645 -0.00033
|
|
206 4 H 1S -0.00739 0.00739 -0.00739 0.00000 0.00000
|
|
207 2S -0.34777 0.34777 -0.34777 0.00000 0.00000
|
|
208 3S 0.00413 -0.00413 0.00413 0.00000 0.00000
|
|
209 4S 1.11819 -1.11819 1.11819 0.00000 0.00000
|
|
210 5S 0.77283 -0.77283 0.77283 0.00000 0.00000
|
|
211 6PX -0.01278 0.01278 -0.03607 0.01686 -0.01092
|
|
212 6PY 0.01278 -0.03607 0.01278 0.01788 0.00914
|
|
213 6PZ -0.03607 0.01278 -0.01278 0.00103 0.02006
|
|
214 7PX 0.06148 -0.06148 0.17529 -0.08672 0.05617
|
|
215 7PY -0.06148 0.17529 -0.06148 -0.09200 -0.04702
|
|
216 7PZ 0.17529 -0.06148 0.06148 -0.00528 -0.10318
|
|
217 8PX -0.36960 0.36960 -1.10098 0.57068 -0.36962
|
|
218 8PY 0.36960 -1.10098 0.36960 0.60544 0.30941
|
|
219 8PZ -1.10098 0.36960 -0.36960 0.03476 0.67903
|
|
220 9PX 0.09124 -0.09124 0.07717 1.18258 -0.76594
|
|
221 9PY -0.09124 0.07717 -0.09124 1.25461 0.64118
|
|
222 9PZ 0.07717 -0.09124 0.09124 0.07203 1.40712
|
|
223 10D 0 -0.00674 -0.00337 0.00337 0.00091 0.01782
|
|
224 10D+1 -0.01383 0.00340 -0.01383 0.00778 0.00398
|
|
225 10D-1 0.01383 -0.01383 0.00340 0.00734 -0.00475
|
|
226 10D+2 0.00000 -0.00584 -0.00584 0.01782 -0.00091
|
|
227 10D-2 0.00340 -0.01383 0.01383 0.00045 0.00873
|
|
228 11D 0 0.03927 0.01964 -0.01964 -0.00614 -0.11991
|
|
229 11D+1 0.07218 -0.01448 0.07218 -0.04953 -0.02531
|
|
230 11D-1 -0.07218 0.07218 -0.01448 -0.04668 0.03024
|
|
231 11D+2 0.00000 0.03401 0.03401 -0.11991 0.00614
|
|
232 11D-2 -0.01448 0.07218 -0.07218 -0.00284 -0.05555
|
|
233 12D 0 -0.39293 -0.19647 0.19647 0.07166 1.40001
|
|
234 12D+1 -0.46270 0.04611 -0.46270 0.57931 0.29606
|
|
235 12D-1 0.46270 -0.46270 0.04611 0.54605 -0.35367
|
|
236 12D+2 0.00000 -0.34029 -0.34029 1.40001 -0.07166
|
|
237 12D-2 0.04611 -0.46270 0.46270 0.03326 0.64973
|
|
238 13F 0 0.00161 0.00011 -0.00011 -0.00056 -0.01091
|
|
239 13F+1 -0.00007 -0.00020 -0.00099 0.00231 -0.00873
|
|
240 13F-1 0.00007 -0.00099 -0.00020 0.00319 0.00845
|
|
241 13F+2 0.00000 -0.00017 -0.00017 -0.00767 0.00039
|
|
242 13F-2 0.00848 -0.00848 0.00848 0.00000 0.00000
|
|
243 13F+3 -0.00019 -0.00002 0.00127 -0.00981 0.00075
|
|
244 13F-3 -0.00019 -0.00127 0.00002 0.00983 -0.00026
|
|
245 14F 0 -0.01064 -0.00572 0.00572 0.00512 0.09999
|
|
246 14F+1 -0.01220 -0.00519 0.00652 -0.00510 0.10491
|
|
247 14F-1 0.01220 0.00652 -0.00519 -0.01578 -0.10384
|
|
248 14F+2 0.00000 -0.01100 -0.01100 0.10774 -0.00551
|
|
249 14F-2 -0.04619 0.04619 -0.04619 0.00000 0.00000
|
|
250 14F+3 -0.00221 -0.01126 -0.00841 0.10235 0.01242
|
|
251 14F-3 -0.00221 0.00841 0.01126 -0.10054 0.02280
|
|
252 15G 0 0.00119 -0.00002 0.00002 -0.00016 -0.00321
|
|
253 15G+1 0.00006 -0.00027 -0.00031 -0.00079 0.00638
|
|
254 15G-1 -0.00006 -0.00031 -0.00027 -0.00143 -0.00626
|
|
255 15G+2 0.00000 -0.00105 -0.00105 0.00497 -0.00025
|
|
256 15G-2 0.00076 0.00035 -0.00035 -0.00032 -0.00622
|
|
257 15G+3 -0.00039 -0.00071 -0.00026 0.00623 0.00062
|
|
258 15G-3 -0.00039 0.00026 0.00071 -0.00613 0.00125
|
|
259 15G+4 -0.00058 -0.00081 0.00081 0.00019 0.00379
|
|
260 15G-4 0.00000 -0.00020 -0.00020 -0.00645 0.00033
|
|
261 5 H 1S -0.00739 -0.00739 0.00739 0.00000 0.00000
|
|
262 2S -0.34777 -0.34777 0.34777 0.00000 0.00000
|
|
263 3S 0.00413 0.00413 -0.00413 0.00000 0.00000
|
|
264 4S 1.11819 1.11819 -1.11819 0.00000 0.00000
|
|
265 5S 0.77283 0.77283 -0.77283 0.00000 0.00000
|
|
266 6PX 0.01278 0.01278 -0.03607 -0.01686 0.01092
|
|
267 6PY -0.01278 -0.03607 0.01278 -0.01788 -0.00914
|
|
268 6PZ -0.03607 -0.01278 0.01278 0.00103 0.02006
|
|
269 7PX -0.06148 -0.06148 0.17529 0.08672 -0.05617
|
|
270 7PY 0.06148 0.17529 -0.06148 0.09200 0.04702
|
|
271 7PZ 0.17529 0.06148 -0.06148 -0.00528 -0.10318
|
|
272 8PX 0.36960 0.36960 -1.10098 -0.57068 0.36962
|
|
273 8PY -0.36960 -1.10098 0.36960 -0.60544 -0.30941
|
|
274 8PZ -1.10098 -0.36960 0.36960 0.03476 0.67903
|
|
275 9PX -0.09124 -0.09124 0.07717 -1.18258 0.76594
|
|
276 9PY 0.09124 0.07717 -0.09124 -1.25461 -0.64118
|
|
277 9PZ 0.07717 0.09124 -0.09124 0.07203 1.40712
|
|
278 10D 0 -0.00674 0.00337 -0.00337 0.00091 0.01782
|
|
279 10D+1 0.01383 0.00340 -0.01383 -0.00778 -0.00398
|
|
280 10D-1 -0.01383 -0.01383 0.00340 -0.00734 0.00475
|
|
281 10D+2 0.00000 0.00584 0.00584 0.01782 -0.00091
|
|
282 10D-2 0.00340 0.01383 -0.01383 0.00045 0.00873
|
|
283 11D 0 0.03927 -0.01964 0.01964 -0.00614 -0.11991
|
|
284 11D+1 -0.07218 -0.01448 0.07218 0.04953 0.02531
|
|
285 11D-1 0.07218 0.07218 -0.01448 0.04668 -0.03024
|
|
286 11D+2 0.00000 -0.03401 -0.03401 -0.11991 0.00614
|
|
287 11D-2 -0.01448 -0.07218 0.07218 -0.00284 -0.05555
|
|
288 12D 0 -0.39293 0.19647 -0.19647 0.07166 1.40001
|
|
289 12D+1 0.46270 0.04611 -0.46270 -0.57931 -0.29606
|
|
290 12D-1 -0.46270 -0.46270 0.04611 -0.54605 0.35367
|
|
291 12D+2 0.00000 0.34029 0.34029 1.40001 -0.07166
|
|
292 12D-2 0.04611 0.46270 -0.46270 0.03326 0.64973
|
|
293 13F 0 0.00161 -0.00011 0.00011 -0.00056 -0.01091
|
|
294 13F+1 0.00007 -0.00020 -0.00099 -0.00231 0.00873
|
|
295 13F-1 -0.00007 -0.00099 -0.00020 -0.00319 -0.00845
|
|
296 13F+2 0.00000 0.00017 0.00017 -0.00767 0.00039
|
|
297 13F-2 0.00848 0.00848 -0.00848 0.00000 0.00000
|
|
298 13F+3 0.00019 -0.00002 0.00127 0.00981 -0.00075
|
|
299 13F-3 0.00019 -0.00127 0.00002 -0.00983 0.00026
|
|
300 14F 0 -0.01064 0.00572 -0.00572 0.00512 0.09999
|
|
301 14F+1 0.01220 -0.00519 0.00652 0.00510 -0.10491
|
|
302 14F-1 -0.01220 0.00652 -0.00519 0.01578 0.10384
|
|
303 14F+2 0.00000 0.01100 0.01100 0.10774 -0.00551
|
|
304 14F-2 -0.04619 -0.04619 0.04619 0.00000 0.00000
|
|
305 14F+3 0.00221 -0.01126 -0.00841 -0.10235 -0.01242
|
|
306 14F-3 0.00221 0.00841 0.01126 0.10054 -0.02280
|
|
307 15G 0 0.00119 0.00002 -0.00002 -0.00016 -0.00321
|
|
308 15G+1 -0.00006 -0.00027 -0.00031 0.00079 -0.00638
|
|
309 15G-1 0.00006 -0.00031 -0.00027 0.00143 0.00626
|
|
310 15G+2 0.00000 0.00105 0.00105 0.00497 -0.00025
|
|
311 15G-2 0.00076 -0.00035 0.00035 -0.00032 -0.00622
|
|
312 15G+3 0.00039 -0.00071 -0.00026 -0.00623 -0.00062
|
|
313 15G-3 0.00039 0.00026 0.00071 0.00613 -0.00125
|
|
314 15G+4 -0.00058 0.00081 -0.00081 0.00019 0.00379
|
|
315 15G-4 0.00000 0.00020 0.00020 -0.00645 0.00033
|
|
106 107 108 109 110
|
|
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 2.95292 2.95292 2.95292 3.18727 3.18727
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.07284 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 -0.07284 0.00000 0.00000
|
|
10 8PZ -0.07284 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.13028 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.13028 0.00000 0.00000
|
|
13 9PZ 0.13028 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.26677 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.26677 0.00000 0.00000
|
|
16 10PZ 0.26677 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 -1.19991 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 -1.19991 0.00000 0.00000
|
|
19 11PZ -1.19991 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 -3.37091 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 -3.37091 0.00000 0.00000
|
|
22 12PZ -3.37091 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 -0.21800 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 -0.21800 0.00000 0.00000
|
|
25 13PZ -0.21800 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 -0.39491 0.00000 0.00000
|
|
28 14D-1 0.00000 -0.39491 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 -0.39491 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 4.58504 0.00000 0.00000
|
|
33 15D-1 0.00000 4.58504 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 4.58504 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 -1.45555 0.00000 0.00000
|
|
38 16D-1 0.00000 -1.45555 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 -1.45555 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.07222 0.00000 0.00000
|
|
43 17D-1 0.00000 0.07222 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.07222 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 -0.23791 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.14569 0.00000 0.00000 1.39237
|
|
48 18F-1 0.00000 0.00000 0.14569 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 1.76123 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 -0.18808 0.00000 0.00000 1.07853
|
|
52 18F-3 0.00000 0.00000 0.18808 0.00000 0.00000
|
|
53 19F 0 -2.48011 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 1.51875 0.00000 0.00000 2.65482
|
|
55 19F-1 0.00000 0.00000 1.51875 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 3.35811 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 -1.96070 0.00000 0.00000 2.05641
|
|
59 19F-3 0.00000 0.00000 1.96070 0.00000 0.00000
|
|
60 20F 0 0.26404 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 -0.16169 0.00000 0.00000 0.16588
|
|
62 20F-1 0.00000 0.00000 -0.16169 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.20982 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.20874 0.00000 0.00000 0.12849
|
|
66 20F-3 0.00000 0.00000 -0.20874 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.13886 0.00000 0.00000
|
|
69 21G-1 0.00000 0.13886 0.00000 0.00000 2.14945
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 -0.39275 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.36738 0.00000 0.00000
|
|
73 21G-3 0.00000 -0.36738 0.00000 0.00000 0.81242
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 2.29786 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.09424 0.00000 0.00000
|
|
78 22G-1 0.00000 -0.09424 0.00000 0.00000 -0.18085
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.26654 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 -0.24932 0.00000 0.00000
|
|
82 22G-3 0.00000 0.24932 0.00000 0.00000 -0.06835
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 -0.19334 0.00000
|
|
85 23H 0 -0.10025 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.32667 0.00000 0.00000 -0.03970
|
|
87 23H-1 0.00000 0.00000 -0.32667 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.06002 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 -0.33384 0.00000 0.00000 0.01838
|
|
91 23H-3 0.00000 0.00000 0.33384 0.00000 0.00000
|
|
92 23H+4 -0.48556 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 -0.16630 0.00000 0.00000 0.04109
|
|
95 23H-5 0.00000 0.00000 -0.16630 0.00000 0.00000
|
|
96 2 H 1S -0.01241 -0.01241 -0.01241 0.00000 0.00000
|
|
97 2S 0.62517 0.62517 0.62517 0.00000 0.00000
|
|
98 3S -3.22349 -3.22349 -3.22349 0.00000 0.00000
|
|
99 4S 3.40608 3.40608 3.40608 0.00000 0.00000
|
|
100 5S -0.18782 -0.18782 -0.18782 0.00000 0.00000
|
|
101 6PX -0.00290 0.01743 -0.00290 -0.02777 0.00000
|
|
102 6PY -0.00290 -0.00290 0.01743 0.02777 0.02777
|
|
103 6PZ 0.01743 -0.00290 -0.00290 0.00000 -0.02777
|
|
104 7PX -0.01611 -0.11349 -0.01611 0.13802 0.00000
|
|
105 7PY -0.01611 -0.01611 -0.11349 -0.13802 -0.13802
|
|
106 7PZ -0.11349 -0.01611 -0.01611 0.00000 0.13802
|
|
107 8PX 0.44183 1.10593 0.44183 -0.95244 0.00000
|
|
108 8PY 0.44183 0.44183 1.10593 0.95244 0.95244
|
|
109 8PZ 1.10593 0.44183 0.44183 0.00000 -0.95244
|
|
110 9PX -1.36877 0.14853 -1.36877 -1.30910 0.00000
|
|
111 9PY -1.36877 -1.36877 0.14853 1.30910 1.30910
|
|
112 9PZ 0.14853 -1.36877 -1.36877 0.00000 -1.30910
|
|
113 10D 0 -0.01387 0.00693 0.00693 0.00000 0.02490
|
|
114 10D+1 0.01542 0.01542 0.03493 0.01312 0.01312
|
|
115 10D-1 0.01542 0.03493 0.01542 -0.01312 0.00000
|
|
116 10D+2 0.00000 -0.01201 0.01201 0.02876 0.01438
|
|
117 10D-2 0.03493 0.01542 0.01542 0.00000 -0.01312
|
|
118 11D 0 0.08552 -0.04276 -0.04276 0.00000 -0.14607
|
|
119 11D+1 -0.10308 -0.10308 -0.21218 -0.08139 -0.08139
|
|
120 11D-1 -0.10308 -0.21218 -0.10308 0.08139 0.00000
|
|
121 11D+2 0.00000 0.07406 -0.07406 -0.16867 -0.08433
|
|
122 11D-2 -0.21218 -0.10308 -0.10308 0.00000 0.08139
|
|
123 12D 0 -0.84258 0.42129 0.42129 0.00000 1.02444
|
|
124 12D+1 -0.01184 -0.01184 0.86439 0.62942 0.62942
|
|
125 12D-1 -0.01184 0.86439 -0.01184 -0.62942 0.00000
|
|
126 12D+2 0.00000 -0.72969 0.72969 1.18292 0.59146
|
|
127 12D-2 0.86439 -0.01184 -0.01184 0.00000 -0.62942
|
|
128 13F 0 -0.00067 0.00405 0.00405 0.00000 -0.01006
|
|
129 13F+1 -0.00505 0.00041 0.00009 0.00147 0.00815
|
|
130 13F-1 -0.00505 0.00009 0.00041 -0.00147 -0.01085
|
|
131 13F+2 0.00000 -0.00325 0.00325 0.01031 -0.00593
|
|
132 13F-2 0.02645 0.02645 0.02645 0.00000 0.00000
|
|
133 13F+3 0.00121 -0.00053 0.00519 -0.01159 0.00631
|
|
134 13F-3 -0.00121 -0.00519 0.00053 -0.01159 -0.00432
|
|
135 14F 0 0.00025 -0.05847 -0.05847 0.00000 0.06517
|
|
136 14F+1 0.06390 -0.00016 0.00771 -0.01880 -0.06844
|
|
137 14F-1 0.06390 0.00771 -0.00016 0.01880 0.06102
|
|
138 14F+2 0.00000 0.03554 -0.03554 -0.08657 0.02670
|
|
139 14F-2 -0.11607 -0.11607 -0.11607 0.00000 0.00000
|
|
140 14F+3 -0.02446 0.00020 -0.06798 0.06787 -0.05301
|
|
141 14F-3 0.02446 0.06798 -0.00020 0.06787 0.03517
|
|
142 15G 0 -0.00145 0.00071 0.00071 0.00000 -0.00099
|
|
143 15G+1 -0.00325 0.00237 0.00016 0.00047 0.00024
|
|
144 15G-1 -0.00325 0.00016 0.00237 -0.00047 0.00164
|
|
145 15G+2 0.00000 0.00194 -0.00194 0.00178 0.00089
|
|
146 15G-2 -0.00046 0.00124 0.00124 0.00000 0.00100
|
|
147 15G+3 -0.00010 -0.00222 0.00043 0.00089 0.00098
|
|
148 15G-3 0.00010 -0.00043 0.00222 0.00089 0.00062
|
|
149 15G+4 0.00170 -0.00086 -0.00086 0.00000 0.00117
|
|
150 15G-4 0.00000 -0.00300 0.00300 0.00176 -0.00013
|
|
151 3 H 1S -0.01241 0.01241 0.01241 0.00000 0.00000
|
|
152 2S 0.62517 -0.62517 -0.62517 0.00000 0.00000
|
|
153 3S -3.22349 3.22349 3.22349 0.00000 0.00000
|
|
154 4S 3.40608 -3.40608 -3.40608 0.00000 0.00000
|
|
155 5S -0.18782 0.18782 0.18782 0.00000 0.00000
|
|
156 6PX 0.00290 0.01743 -0.00290 0.02777 0.00000
|
|
157 6PY 0.00290 -0.00290 0.01743 -0.02777 0.02777
|
|
158 6PZ 0.01743 0.00290 0.00290 0.00000 0.02777
|
|
159 7PX 0.01611 -0.11349 -0.01611 -0.13802 0.00000
|
|
160 7PY 0.01611 -0.01611 -0.11349 0.13802 -0.13802
|
|
161 7PZ -0.11349 0.01611 0.01611 0.00000 -0.13802
|
|
162 8PX -0.44183 1.10593 0.44183 0.95244 0.00000
|
|
163 8PY -0.44183 0.44183 1.10593 -0.95244 0.95244
|
|
164 8PZ 1.10593 -0.44183 -0.44183 0.00000 0.95244
|
|
165 9PX 1.36877 0.14853 -1.36877 1.30910 0.00000
|
|
166 9PY 1.36877 -1.36877 0.14853 -1.30910 1.30910
|
|
167 9PZ 0.14853 1.36877 1.36877 0.00000 1.30910
|
|
168 10D 0 -0.01387 -0.00693 -0.00693 0.00000 -0.02490
|
|
169 10D+1 -0.01542 0.01542 0.03493 -0.01312 0.01312
|
|
170 10D-1 -0.01542 0.03493 0.01542 0.01312 0.00000
|
|
171 10D+2 0.00000 0.01201 -0.01201 0.02876 -0.01438
|
|
172 10D-2 0.03493 -0.01542 -0.01542 0.00000 0.01312
|
|
173 11D 0 0.08552 0.04276 0.04276 0.00000 0.14607
|
|
174 11D+1 0.10308 -0.10308 -0.21218 0.08139 -0.08139
|
|
175 11D-1 0.10308 -0.21218 -0.10308 -0.08139 0.00000
|
|
176 11D+2 0.00000 -0.07406 0.07406 -0.16867 0.08433
|
|
177 11D-2 -0.21218 0.10308 0.10308 0.00000 -0.08139
|
|
178 12D 0 -0.84258 -0.42129 -0.42129 0.00000 -1.02444
|
|
179 12D+1 0.01184 -0.01184 0.86439 -0.62942 0.62942
|
|
180 12D-1 0.01184 0.86439 -0.01184 0.62942 0.00000
|
|
181 12D+2 0.00000 0.72969 -0.72969 1.18292 -0.59146
|
|
182 12D-2 0.86439 0.01184 0.01184 0.00000 0.62942
|
|
183 13F 0 -0.00067 -0.00405 -0.00405 0.00000 0.01006
|
|
184 13F+1 0.00505 0.00041 0.00009 -0.00147 0.00815
|
|
185 13F-1 0.00505 0.00009 0.00041 0.00147 -0.01085
|
|
186 13F+2 0.00000 0.00325 -0.00325 0.01031 0.00593
|
|
187 13F-2 0.02645 -0.02645 -0.02645 0.00000 0.00000
|
|
188 13F+3 -0.00121 -0.00053 0.00519 0.01159 0.00631
|
|
189 13F-3 0.00121 -0.00519 0.00053 0.01159 -0.00432
|
|
190 14F 0 0.00025 0.05847 0.05847 0.00000 -0.06517
|
|
191 14F+1 -0.06390 -0.00016 0.00771 0.01880 -0.06844
|
|
192 14F-1 -0.06390 0.00771 -0.00016 -0.01880 0.06102
|
|
193 14F+2 0.00000 -0.03554 0.03554 -0.08657 -0.02670
|
|
194 14F-2 -0.11607 0.11607 0.11607 0.00000 0.00000
|
|
195 14F+3 0.02446 0.00020 -0.06798 -0.06787 -0.05301
|
|
196 14F-3 -0.02446 0.06798 -0.00020 -0.06787 0.03517
|
|
197 15G 0 -0.00145 -0.00071 -0.00071 0.00000 0.00099
|
|
198 15G+1 0.00325 0.00237 0.00016 -0.00047 0.00024
|
|
199 15G-1 0.00325 0.00016 0.00237 0.00047 0.00164
|
|
200 15G+2 0.00000 -0.00194 0.00194 0.00178 -0.00089
|
|
201 15G-2 -0.00046 -0.00124 -0.00124 0.00000 -0.00100
|
|
202 15G+3 0.00010 -0.00222 0.00043 -0.00089 0.00098
|
|
203 15G-3 -0.00010 -0.00043 0.00222 -0.00089 0.00062
|
|
204 15G+4 0.00170 0.00086 0.00086 0.00000 -0.00117
|
|
205 15G-4 0.00000 0.00300 -0.00300 0.00176 0.00013
|
|
206 4 H 1S 0.01241 0.01241 -0.01241 0.00000 0.00000
|
|
207 2S -0.62517 -0.62517 0.62517 0.00000 0.00000
|
|
208 3S 3.22349 3.22349 -3.22349 0.00000 0.00000
|
|
209 4S -3.40608 -3.40608 3.40608 0.00000 0.00000
|
|
210 5S 0.18782 0.18782 -0.18782 0.00000 0.00000
|
|
211 6PX -0.00290 0.01743 0.00290 -0.02777 0.00000
|
|
212 6PY 0.00290 0.00290 0.01743 -0.02777 -0.02777
|
|
213 6PZ 0.01743 -0.00290 0.00290 0.00000 -0.02777
|
|
214 7PX -0.01611 -0.11349 0.01611 0.13802 0.00000
|
|
215 7PY 0.01611 0.01611 -0.11349 0.13802 0.13802
|
|
216 7PZ -0.11349 -0.01611 0.01611 0.00000 0.13802
|
|
217 8PX 0.44183 1.10593 -0.44183 -0.95244 0.00000
|
|
218 8PY -0.44183 -0.44183 1.10593 -0.95244 -0.95244
|
|
219 8PZ 1.10593 0.44183 -0.44183 0.00000 -0.95244
|
|
220 9PX -1.36877 0.14853 1.36877 -1.30910 0.00000
|
|
221 9PY 1.36877 1.36877 0.14853 -1.30910 -1.30910
|
|
222 9PZ 0.14853 -1.36877 1.36877 0.00000 -1.30910
|
|
223 10D 0 0.01387 -0.00693 0.00693 0.00000 -0.02490
|
|
224 10D+1 -0.01542 -0.01542 0.03493 -0.01312 -0.01312
|
|
225 10D-1 0.01542 0.03493 -0.01542 -0.01312 0.00000
|
|
226 10D+2 0.00000 0.01201 0.01201 -0.02876 -0.01438
|
|
227 10D-2 0.03493 0.01542 -0.01542 0.00000 -0.01312
|
|
228 11D 0 -0.08552 0.04276 -0.04276 0.00000 0.14607
|
|
229 11D+1 0.10308 0.10308 -0.21218 0.08139 0.08139
|
|
230 11D-1 -0.10308 -0.21218 0.10308 0.08139 0.00000
|
|
231 11D+2 0.00000 -0.07406 -0.07406 0.16867 0.08433
|
|
232 11D-2 -0.21218 -0.10308 0.10308 0.00000 0.08139
|
|
233 12D 0 0.84258 -0.42129 0.42129 0.00000 -1.02444
|
|
234 12D+1 0.01184 0.01184 0.86439 -0.62942 -0.62942
|
|
235 12D-1 -0.01184 0.86439 0.01184 -0.62942 0.00000
|
|
236 12D+2 0.00000 0.72969 0.72969 -1.18292 -0.59146
|
|
237 12D-2 0.86439 -0.01184 0.01184 0.00000 -0.62942
|
|
238 13F 0 -0.00067 0.00405 -0.00405 0.00000 -0.01006
|
|
239 13F+1 -0.00505 0.00041 -0.00009 0.00147 0.00815
|
|
240 13F-1 0.00505 -0.00009 0.00041 0.00147 0.01085
|
|
241 13F+2 0.00000 -0.00325 -0.00325 0.01031 -0.00593
|
|
242 13F-2 -0.02645 -0.02645 0.02645 0.00000 0.00000
|
|
243 13F+3 0.00121 -0.00053 -0.00519 -0.01159 0.00631
|
|
244 13F-3 0.00121 0.00519 0.00053 0.01159 0.00432
|
|
245 14F 0 0.00025 -0.05847 0.05847 0.00000 0.06517
|
|
246 14F+1 0.06390 -0.00016 -0.00771 -0.01880 -0.06844
|
|
247 14F-1 -0.06390 -0.00771 -0.00016 -0.01880 -0.06102
|
|
248 14F+2 0.00000 0.03554 0.03554 -0.08657 0.02670
|
|
249 14F-2 0.11607 0.11607 -0.11607 0.00000 0.00000
|
|
250 14F+3 -0.02446 0.00020 0.06798 0.06787 -0.05301
|
|
251 14F-3 -0.02446 -0.06798 -0.00020 -0.06787 -0.03517
|
|
252 15G 0 0.00145 -0.00071 0.00071 0.00000 0.00099
|
|
253 15G+1 0.00325 -0.00237 0.00016 -0.00047 -0.00024
|
|
254 15G-1 -0.00325 0.00016 -0.00237 -0.00047 0.00164
|
|
255 15G+2 0.00000 -0.00194 -0.00194 -0.00178 -0.00089
|
|
256 15G-2 -0.00046 0.00124 -0.00124 0.00000 0.00100
|
|
257 15G+3 0.00010 0.00222 0.00043 -0.00089 -0.00098
|
|
258 15G-3 0.00010 -0.00043 -0.00222 0.00089 0.00062
|
|
259 15G+4 -0.00170 0.00086 -0.00086 0.00000 -0.00117
|
|
260 15G-4 0.00000 -0.00300 -0.00300 0.00176 -0.00013
|
|
261 5 H 1S 0.01241 -0.01241 0.01241 0.00000 0.00000
|
|
262 2S -0.62517 0.62517 -0.62517 0.00000 0.00000
|
|
263 3S 3.22349 -3.22349 3.22349 0.00000 0.00000
|
|
264 4S -3.40608 3.40608 -3.40608 0.00000 0.00000
|
|
265 5S 0.18782 -0.18782 0.18782 0.00000 0.00000
|
|
266 6PX 0.00290 0.01743 0.00290 0.02777 0.00000
|
|
267 6PY -0.00290 0.00290 0.01743 0.02777 -0.02777
|
|
268 6PZ 0.01743 0.00290 -0.00290 0.00000 0.02777
|
|
269 7PX 0.01611 -0.11349 0.01611 -0.13802 0.00000
|
|
270 7PY -0.01611 0.01611 -0.11349 -0.13802 0.13802
|
|
271 7PZ -0.11349 0.01611 -0.01611 0.00000 -0.13802
|
|
272 8PX -0.44183 1.10593 -0.44183 0.95244 0.00000
|
|
273 8PY 0.44183 -0.44183 1.10593 0.95244 -0.95244
|
|
274 8PZ 1.10593 -0.44183 0.44183 0.00000 0.95244
|
|
275 9PX 1.36877 0.14853 1.36877 1.30910 0.00000
|
|
276 9PY -1.36877 1.36877 0.14853 1.30910 -1.30910
|
|
277 9PZ 0.14853 1.36877 -1.36877 0.00000 1.30910
|
|
278 10D 0 0.01387 0.00693 -0.00693 0.00000 0.02490
|
|
279 10D+1 0.01542 -0.01542 0.03493 0.01312 -0.01312
|
|
280 10D-1 -0.01542 0.03493 -0.01542 0.01312 0.00000
|
|
281 10D+2 0.00000 -0.01201 -0.01201 -0.02876 0.01438
|
|
282 10D-2 0.03493 -0.01542 0.01542 0.00000 0.01312
|
|
283 11D 0 -0.08552 -0.04276 0.04276 0.00000 -0.14607
|
|
284 11D+1 -0.10308 0.10308 -0.21218 -0.08139 0.08139
|
|
285 11D-1 0.10308 -0.21218 0.10308 -0.08139 0.00000
|
|
286 11D+2 0.00000 0.07406 0.07406 0.16867 -0.08433
|
|
287 11D-2 -0.21218 0.10308 -0.10308 0.00000 -0.08139
|
|
288 12D 0 0.84258 0.42129 -0.42129 0.00000 1.02444
|
|
289 12D+1 -0.01184 0.01184 0.86439 0.62942 -0.62942
|
|
290 12D-1 0.01184 0.86439 0.01184 0.62942 0.00000
|
|
291 12D+2 0.00000 -0.72969 -0.72969 -1.18292 0.59146
|
|
292 12D-2 0.86439 0.01184 -0.01184 0.00000 0.62942
|
|
293 13F 0 -0.00067 -0.00405 0.00405 0.00000 0.01006
|
|
294 13F+1 0.00505 0.00041 -0.00009 -0.00147 0.00815
|
|
295 13F-1 -0.00505 -0.00009 0.00041 -0.00147 0.01085
|
|
296 13F+2 0.00000 0.00325 0.00325 0.01031 0.00593
|
|
297 13F-2 -0.02645 0.02645 -0.02645 0.00000 0.00000
|
|
298 13F+3 -0.00121 -0.00053 -0.00519 0.01159 0.00631
|
|
299 13F-3 -0.00121 0.00519 0.00053 -0.01159 0.00432
|
|
300 14F 0 0.00025 0.05847 -0.05847 0.00000 -0.06517
|
|
301 14F+1 -0.06390 -0.00016 -0.00771 0.01880 -0.06844
|
|
302 14F-1 0.06390 -0.00771 -0.00016 0.01880 -0.06102
|
|
303 14F+2 0.00000 -0.03554 -0.03554 -0.08657 -0.02670
|
|
304 14F-2 0.11607 -0.11607 0.11607 0.00000 0.00000
|
|
305 14F+3 0.02446 0.00020 0.06798 -0.06787 -0.05301
|
|
306 14F-3 0.02446 -0.06798 -0.00020 0.06787 -0.03517
|
|
307 15G 0 0.00145 0.00071 -0.00071 0.00000 -0.00099
|
|
308 15G+1 -0.00325 -0.00237 0.00016 0.00047 -0.00024
|
|
309 15G-1 0.00325 0.00016 -0.00237 0.00047 0.00164
|
|
310 15G+2 0.00000 0.00194 0.00194 -0.00178 0.00089
|
|
311 15G-2 -0.00046 -0.00124 0.00124 0.00000 -0.00100
|
|
312 15G+3 -0.00010 0.00222 0.00043 0.00089 -0.00098
|
|
313 15G-3 -0.00010 -0.00043 -0.00222 -0.00089 0.00062
|
|
314 15G+4 -0.00170 -0.00086 0.00086 0.00000 0.00117
|
|
315 15G-4 0.00000 0.00300 0.00300 0.00176 0.00013
|
|
111 112 113 114 115
|
|
(T1)--V (T2)--V (T2)--V (T2)--V (T1)--V
|
|
Eigenvalues -- 3.18727 3.19827 3.19827 3.19827 3.32810
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.04882 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.04882 0.00000
|
|
10 8PZ 0.00000 0.04882 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 -0.13892 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.13892 0.00000
|
|
13 9PZ 0.00000 -0.13892 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 -0.40486 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 -0.40486 0.00000
|
|
16 10PZ 0.00000 -0.40486 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 -0.37697 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -0.37697 0.00000
|
|
19 11PZ 0.00000 -0.37697 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 2.74361 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 2.74361 0.00000
|
|
22 12PZ 0.00000 2.74361 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00818 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00818 0.00000
|
|
25 13PZ 0.00000 0.00818 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 1.65221 0.00000
|
|
28 14D-1 0.00000 0.00000 1.65221 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 1.65221 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 1.43907 0.00000
|
|
33 15D-1 0.00000 0.00000 1.43907 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 1.43907 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 -0.67051 0.00000
|
|
38 16D-1 0.00000 0.00000 -0.67051 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.67051 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.07862 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.07862 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 -0.07862 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 -1.01835 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.62361 0.00000 -0.00222
|
|
48 18F-1 1.39237 0.00000 0.00000 0.62361 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 -0.80507 0.00000 -0.00172
|
|
52 18F-3 -1.07853 0.00000 0.00000 0.80507 0.00000
|
|
53 19F 0 0.00000 0.03829 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 -0.02345 0.00000 3.10296
|
|
55 19F-1 2.65482 0.00000 0.00000 -0.02345 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.03027 0.00000 2.40354
|
|
59 19F-3 -2.05641 0.00000 0.00000 -0.03027 0.00000
|
|
60 20F 0 0.00000 -0.46832 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.28678 0.00000 -1.12316
|
|
62 20F-1 0.16588 0.00000 0.00000 0.28678 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 -0.37024 0.00000 -0.87000
|
|
66 20F-3 -0.12849 0.00000 0.00000 0.37024 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 2.14945 0.00000 0.00000 -0.16960 0.00000
|
|
69 21G-1 0.00000 0.00000 -0.16960 0.00000 1.20712
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.47969 0.00000 0.00000 0.00000
|
|
72 21G+3 -0.81242 0.00000 0.00000 -0.44871 0.00000
|
|
73 21G-3 0.00000 0.00000 0.44871 0.00000 0.45625
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 -0.18085 0.00000 0.00000 0.02218 0.00000
|
|
78 22G-1 0.00000 0.00000 0.02218 0.00000 -0.05636
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 -0.06272 0.00000 0.00000 0.00000
|
|
81 22G+3 0.06835 0.00000 0.00000 0.05867 0.00000
|
|
82 22G-3 0.00000 0.00000 -0.05867 0.00000 -0.02130
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.05781 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.20802 0.00000 -0.06886
|
|
87 23H-1 -0.03970 0.00000 0.00000 0.20802 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.21979 0.00000 0.03188
|
|
91 23H-3 -0.01838 0.00000 0.00000 -0.21979 0.00000
|
|
92 23H+4 0.00000 0.31430 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.10267 0.00000 0.07128
|
|
95 23H-5 0.04109 0.00000 0.00000 0.10267 0.00000
|
|
96 2 H 1S 0.00000 -0.00684 -0.00684 -0.00684 0.00000
|
|
97 2S 0.00000 -0.46749 -0.46749 -0.46749 0.00000
|
|
98 3S 0.00000 0.11376 0.11376 0.11376 0.00000
|
|
99 4S 0.00000 -1.97810 -1.97810 -1.97810 0.00000
|
|
100 5S 0.00000 0.27471 0.27471 0.27471 0.00000
|
|
101 6PX 0.02777 0.01064 0.00964 0.01064 0.00000
|
|
102 6PY 0.00000 0.01064 0.01064 0.00964 0.01281
|
|
103 6PZ -0.02777 0.00964 0.01064 0.01064 -0.01281
|
|
104 7PX -0.13802 -0.06461 -0.05302 -0.06461 0.00000
|
|
105 7PY 0.00000 -0.06461 -0.06461 -0.05302 -0.06972
|
|
106 7PZ 0.13802 -0.05302 -0.06461 -0.06461 0.06972
|
|
107 8PX 0.95244 0.24534 0.13709 0.24534 0.00000
|
|
108 8PY 0.00000 0.24534 0.24534 0.13709 0.69942
|
|
109 8PZ -0.95244 0.13709 0.24534 0.24534 -0.69942
|
|
110 9PX 1.30910 -0.19705 0.24513 -0.19705 0.00000
|
|
111 9PY 0.00000 -0.19705 -0.19705 0.24513 0.57508
|
|
112 9PZ -1.30910 0.24513 -0.19705 -0.19705 -0.57508
|
|
113 10D 0 0.02490 -0.00631 0.00316 0.00316 -0.00907
|
|
114 10D+1 0.00000 0.00627 0.00627 0.02197 -0.00860
|
|
115 10D-1 0.01312 0.00627 0.02197 0.00627 0.00000
|
|
116 10D+2 -0.01438 0.00000 -0.00547 0.00547 -0.00523
|
|
117 10D-2 -0.01312 0.02197 0.00627 0.00627 0.00860
|
|
118 11D 0 -0.14607 0.03335 -0.01668 -0.01668 0.03549
|
|
119 11D+1 0.00000 -0.02212 -0.02212 -0.10747 0.03561
|
|
120 11D-1 -0.08139 -0.02212 -0.10747 -0.02212 0.00000
|
|
121 11D+2 0.08433 0.00000 0.02888 -0.02888 0.02049
|
|
122 11D-2 0.08139 -0.10747 -0.02212 -0.02212 -0.03561
|
|
123 12D 0 1.02444 -0.06296 0.03148 0.03148 0.57433
|
|
124 12D+1 0.00000 0.06167 0.06167 0.36522 0.32670
|
|
125 12D-1 0.62942 0.06167 0.36522 0.06167 0.00000
|
|
126 12D+2 -0.59146 0.00000 -0.05453 0.05453 0.33159
|
|
127 12D-2 -0.62942 0.36522 0.06167 0.06167 -0.32670
|
|
128 13F 0 -0.01006 0.00562 0.01092 0.01092 0.00181
|
|
129 13F+1 -0.01085 -0.00273 -0.00344 -0.01064 0.02721
|
|
130 13F-1 0.00815 -0.00273 -0.01064 -0.00344 0.00700
|
|
131 13F+2 0.00593 0.00000 0.00500 -0.00500 0.00745
|
|
132 13F-2 0.00000 -0.01586 -0.01586 -0.01586 0.00000
|
|
133 13F+3 0.00432 0.01170 0.00444 0.00557 0.02108
|
|
134 13F-3 -0.00631 -0.01170 -0.00557 -0.00444 -0.00313
|
|
135 14F 0 0.06517 -0.04430 -0.07525 -0.07525 -0.02953
|
|
136 14F+1 0.06102 0.01709 0.02713 0.07507 -0.21039
|
|
137 14F-1 -0.06844 0.01709 0.07507 0.02713 -0.07281
|
|
138 14F+2 -0.02670 0.00000 -0.03667 0.03667 -0.06922
|
|
139 14F-2 0.00000 0.11388 0.11388 0.11388 0.00000
|
|
140 14F+3 -0.03517 -0.08195 -0.03502 -0.03703 -0.16297
|
|
141 14F-3 0.05301 0.08195 0.03703 0.03502 0.01904
|
|
142 15G 0 -0.00099 0.00126 -0.00132 -0.00132 0.00090
|
|
143 15G+1 0.00164 -0.00067 -0.00023 0.00002 -0.00044
|
|
144 15G-1 0.00024 -0.00067 0.00002 -0.00023 0.00038
|
|
145 15G+2 -0.00089 0.00000 -0.00231 0.00231 -0.00080
|
|
146 15G-2 0.00100 -0.00007 0.00128 0.00128 -0.00110
|
|
147 15G+3 -0.00062 -0.00112 -0.00128 0.00006 -0.00101
|
|
148 15G-3 -0.00098 0.00112 -0.00006 0.00128 0.00014
|
|
149 15G+4 0.00117 -0.00242 0.00063 0.00063 -0.00106
|
|
150 15G-4 0.00013 0.00000 -0.00024 0.00024 -0.00006
|
|
151 3 H 1S 0.00000 -0.00684 0.00684 0.00684 0.00000
|
|
152 2S 0.00000 -0.46749 0.46749 0.46749 0.00000
|
|
153 3S 0.00000 0.11376 -0.11376 -0.11376 0.00000
|
|
154 4S 0.00000 -1.97810 1.97810 1.97810 0.00000
|
|
155 5S 0.00000 0.27471 -0.27471 -0.27471 0.00000
|
|
156 6PX 0.02777 -0.01064 0.00964 0.01064 0.00000
|
|
157 6PY 0.00000 -0.01064 0.01064 0.00964 0.01281
|
|
158 6PZ 0.02777 0.00964 -0.01064 -0.01064 0.01281
|
|
159 7PX -0.13802 0.06461 -0.05302 -0.06461 0.00000
|
|
160 7PY 0.00000 0.06461 -0.06461 -0.05302 -0.06972
|
|
161 7PZ -0.13802 -0.05302 0.06461 0.06461 -0.06972
|
|
162 8PX 0.95244 -0.24534 0.13709 0.24534 0.00000
|
|
163 8PY 0.00000 -0.24534 0.24534 0.13709 0.69942
|
|
164 8PZ 0.95244 0.13709 -0.24534 -0.24534 0.69942
|
|
165 9PX 1.30910 0.19705 0.24513 -0.19705 0.00000
|
|
166 9PY 0.00000 0.19705 -0.19705 0.24513 0.57508
|
|
167 9PZ 1.30910 0.24513 0.19705 0.19705 0.57508
|
|
168 10D 0 -0.02490 -0.00631 -0.00316 -0.00316 0.00907
|
|
169 10D+1 0.00000 -0.00627 0.00627 0.02197 -0.00860
|
|
170 10D-1 0.01312 -0.00627 0.02197 0.00627 0.00000
|
|
171 10D+2 0.01438 0.00000 0.00547 -0.00547 0.00523
|
|
172 10D-2 0.01312 0.02197 -0.00627 -0.00627 -0.00860
|
|
173 11D 0 0.14607 0.03335 0.01668 0.01668 -0.03549
|
|
174 11D+1 0.00000 0.02212 -0.02212 -0.10747 0.03561
|
|
175 11D-1 -0.08139 0.02212 -0.10747 -0.02212 0.00000
|
|
176 11D+2 -0.08433 0.00000 -0.02888 0.02888 -0.02049
|
|
177 11D-2 -0.08139 -0.10747 0.02212 0.02212 0.03561
|
|
178 12D 0 -1.02444 -0.06296 -0.03148 -0.03148 -0.57433
|
|
179 12D+1 0.00000 -0.06167 0.06167 0.36522 0.32670
|
|
180 12D-1 0.62942 -0.06167 0.36522 0.06167 0.00000
|
|
181 12D+2 0.59146 0.00000 0.05453 -0.05453 -0.33159
|
|
182 12D-2 0.62942 0.36522 -0.06167 -0.06167 0.32670
|
|
183 13F 0 0.01006 0.00562 -0.01092 -0.01092 -0.00181
|
|
184 13F+1 -0.01085 0.00273 -0.00344 -0.01064 0.02721
|
|
185 13F-1 0.00815 0.00273 -0.01064 -0.00344 0.00700
|
|
186 13F+2 -0.00593 0.00000 -0.00500 0.00500 -0.00745
|
|
187 13F-2 0.00000 -0.01586 0.01586 0.01586 0.00000
|
|
188 13F+3 0.00432 -0.01170 0.00444 0.00557 0.02108
|
|
189 13F-3 -0.00631 0.01170 -0.00557 -0.00444 -0.00313
|
|
190 14F 0 -0.06517 -0.04430 0.07525 0.07525 0.02953
|
|
191 14F+1 0.06102 -0.01709 0.02713 0.07507 -0.21039
|
|
192 14F-1 -0.06844 -0.01709 0.07507 0.02713 -0.07281
|
|
193 14F+2 0.02670 0.00000 0.03667 -0.03667 0.06922
|
|
194 14F-2 0.00000 0.11388 -0.11388 -0.11388 0.00000
|
|
195 14F+3 -0.03517 0.08195 -0.03502 -0.03703 -0.16297
|
|
196 14F-3 0.05301 -0.08195 0.03703 0.03502 0.01904
|
|
197 15G 0 0.00099 0.00126 0.00132 0.00132 -0.00090
|
|
198 15G+1 0.00164 0.00067 -0.00023 0.00002 -0.00044
|
|
199 15G-1 0.00024 0.00067 0.00002 -0.00023 0.00038
|
|
200 15G+2 0.00089 0.00000 0.00231 -0.00231 0.00080
|
|
201 15G-2 -0.00100 -0.00007 -0.00128 -0.00128 0.00110
|
|
202 15G+3 -0.00062 0.00112 -0.00128 0.00006 -0.00101
|
|
203 15G-3 -0.00098 -0.00112 -0.00006 0.00128 0.00014
|
|
204 15G+4 -0.00117 -0.00242 -0.00063 -0.00063 0.00106
|
|
205 15G-4 -0.00013 0.00000 0.00024 -0.00024 0.00006
|
|
206 4 H 1S 0.00000 0.00684 0.00684 -0.00684 0.00000
|
|
207 2S 0.00000 0.46749 0.46749 -0.46749 0.00000
|
|
208 3S 0.00000 -0.11376 -0.11376 0.11376 0.00000
|
|
209 4S 0.00000 1.97810 1.97810 -1.97810 0.00000
|
|
210 5S 0.00000 -0.27471 -0.27471 0.27471 0.00000
|
|
211 6PX -0.02777 0.01064 0.00964 -0.01064 0.00000
|
|
212 6PY 0.00000 -0.01064 -0.01064 0.00964 -0.01281
|
|
213 6PZ 0.02777 0.00964 0.01064 -0.01064 -0.01281
|
|
214 7PX 0.13802 -0.06461 -0.05302 0.06461 0.00000
|
|
215 7PY 0.00000 0.06461 0.06461 -0.05302 0.06972
|
|
216 7PZ -0.13802 -0.05302 -0.06461 0.06461 0.06972
|
|
217 8PX -0.95244 0.24534 0.13709 -0.24534 0.00000
|
|
218 8PY 0.00000 -0.24534 -0.24534 0.13709 -0.69942
|
|
219 8PZ 0.95244 0.13709 0.24534 -0.24534 -0.69942
|
|
220 9PX -1.30910 -0.19705 0.24513 0.19705 0.00000
|
|
221 9PY 0.00000 0.19705 0.19705 0.24513 -0.57508
|
|
222 9PZ 1.30910 0.24513 -0.19705 0.19705 -0.57508
|
|
223 10D 0 0.02490 0.00631 -0.00316 0.00316 0.00907
|
|
224 10D+1 0.00000 -0.00627 -0.00627 0.02197 0.00860
|
|
225 10D-1 -0.01312 0.00627 0.02197 -0.00627 0.00000
|
|
226 10D+2 -0.01438 0.00000 0.00547 0.00547 0.00523
|
|
227 10D-2 0.01312 0.02197 0.00627 -0.00627 0.00860
|
|
228 11D 0 -0.14607 -0.03335 0.01668 -0.01668 -0.03549
|
|
229 11D+1 0.00000 0.02212 0.02212 -0.10747 -0.03561
|
|
230 11D-1 0.08139 -0.02212 -0.10747 0.02212 0.00000
|
|
231 11D+2 0.08433 0.00000 -0.02888 -0.02888 -0.02049
|
|
232 11D-2 -0.08139 -0.10747 -0.02212 0.02212 -0.03561
|
|
233 12D 0 1.02444 0.06296 -0.03148 0.03148 -0.57433
|
|
234 12D+1 0.00000 -0.06167 -0.06167 0.36522 -0.32670
|
|
235 12D-1 -0.62942 0.06167 0.36522 -0.06167 0.00000
|
|
236 12D+2 -0.59146 0.00000 0.05453 0.05453 -0.33159
|
|
237 12D-2 0.62942 0.36522 0.06167 -0.06167 -0.32670
|
|
238 13F 0 0.01006 0.00562 0.01092 -0.01092 0.00181
|
|
239 13F+1 0.01085 -0.00273 -0.00344 0.01064 0.02721
|
|
240 13F-1 0.00815 0.00273 0.01064 -0.00344 -0.00700
|
|
241 13F+2 -0.00593 0.00000 0.00500 0.00500 0.00745
|
|
242 13F-2 0.00000 0.01586 0.01586 -0.01586 0.00000
|
|
243 13F+3 -0.00432 0.01170 0.00444 -0.00557 0.02108
|
|
244 13F-3 -0.00631 0.01170 0.00557 -0.00444 0.00313
|
|
245 14F 0 -0.06517 -0.04430 -0.07525 0.07525 -0.02953
|
|
246 14F+1 -0.06102 0.01709 0.02713 -0.07507 -0.21039
|
|
247 14F-1 -0.06844 -0.01709 -0.07507 0.02713 0.07281
|
|
248 14F+2 0.02670 0.00000 -0.03667 -0.03667 -0.06922
|
|
249 14F-2 0.00000 -0.11388 -0.11388 0.11388 0.00000
|
|
250 14F+3 0.03517 -0.08195 -0.03502 0.03703 -0.16297
|
|
251 14F-3 0.05301 -0.08195 -0.03703 0.03502 -0.01904
|
|
252 15G 0 -0.00099 -0.00126 0.00132 -0.00132 -0.00090
|
|
253 15G+1 0.00164 0.00067 0.00023 0.00002 0.00044
|
|
254 15G-1 -0.00024 -0.00067 0.00002 0.00023 0.00038
|
|
255 15G+2 -0.00089 0.00000 0.00231 0.00231 0.00080
|
|
256 15G-2 -0.00100 -0.00007 0.00128 -0.00128 -0.00110
|
|
257 15G+3 -0.00062 0.00112 0.00128 0.00006 0.00101
|
|
258 15G-3 0.00098 0.00112 -0.00006 -0.00128 0.00014
|
|
259 15G+4 0.00117 0.00242 -0.00063 0.00063 0.00106
|
|
260 15G-4 -0.00013 0.00000 -0.00024 -0.00024 -0.00006
|
|
261 5 H 1S 0.00000 0.00684 -0.00684 0.00684 0.00000
|
|
262 2S 0.00000 0.46749 -0.46749 0.46749 0.00000
|
|
263 3S 0.00000 -0.11376 0.11376 -0.11376 0.00000
|
|
264 4S 0.00000 1.97810 -1.97810 1.97810 0.00000
|
|
265 5S 0.00000 -0.27471 0.27471 -0.27471 0.00000
|
|
266 6PX -0.02777 -0.01064 0.00964 -0.01064 0.00000
|
|
267 6PY 0.00000 0.01064 -0.01064 0.00964 -0.01281
|
|
268 6PZ -0.02777 0.00964 -0.01064 0.01064 0.01281
|
|
269 7PX 0.13802 0.06461 -0.05302 0.06461 0.00000
|
|
270 7PY 0.00000 -0.06461 0.06461 -0.05302 0.06972
|
|
271 7PZ 0.13802 -0.05302 0.06461 -0.06461 -0.06972
|
|
272 8PX -0.95244 -0.24534 0.13709 -0.24534 0.00000
|
|
273 8PY 0.00000 0.24534 -0.24534 0.13709 -0.69942
|
|
274 8PZ -0.95244 0.13709 -0.24534 0.24534 0.69942
|
|
275 9PX -1.30910 0.19705 0.24513 0.19705 0.00000
|
|
276 9PY 0.00000 -0.19705 0.19705 0.24513 -0.57508
|
|
277 9PZ -1.30910 0.24513 0.19705 -0.19705 0.57508
|
|
278 10D 0 -0.02490 0.00631 0.00316 -0.00316 -0.00907
|
|
279 10D+1 0.00000 0.00627 -0.00627 0.02197 0.00860
|
|
280 10D-1 -0.01312 -0.00627 0.02197 -0.00627 0.00000
|
|
281 10D+2 0.01438 0.00000 -0.00547 -0.00547 -0.00523
|
|
282 10D-2 -0.01312 0.02197 -0.00627 0.00627 -0.00860
|
|
283 11D 0 0.14607 -0.03335 -0.01668 0.01668 0.03549
|
|
284 11D+1 0.00000 -0.02212 0.02212 -0.10747 -0.03561
|
|
285 11D-1 0.08139 0.02212 -0.10747 0.02212 0.00000
|
|
286 11D+2 -0.08433 0.00000 0.02888 0.02888 0.02049
|
|
287 11D-2 0.08139 -0.10747 0.02212 -0.02212 0.03561
|
|
288 12D 0 -1.02444 0.06296 0.03148 -0.03148 0.57433
|
|
289 12D+1 0.00000 0.06167 -0.06167 0.36522 -0.32670
|
|
290 12D-1 -0.62942 -0.06167 0.36522 -0.06167 0.00000
|
|
291 12D+2 0.59146 0.00000 -0.05453 -0.05453 0.33159
|
|
292 12D-2 -0.62942 0.36522 -0.06167 0.06167 0.32670
|
|
293 13F 0 -0.01006 0.00562 -0.01092 0.01092 -0.00181
|
|
294 13F+1 0.01085 0.00273 -0.00344 0.01064 0.02721
|
|
295 13F-1 0.00815 -0.00273 0.01064 -0.00344 -0.00700
|
|
296 13F+2 0.00593 0.00000 -0.00500 -0.00500 -0.00745
|
|
297 13F-2 0.00000 0.01586 -0.01586 0.01586 0.00000
|
|
298 13F+3 -0.00432 -0.01170 0.00444 -0.00557 0.02108
|
|
299 13F-3 -0.00631 -0.01170 0.00557 -0.00444 0.00313
|
|
300 14F 0 0.06517 -0.04430 0.07525 -0.07525 0.02953
|
|
301 14F+1 -0.06102 -0.01709 0.02713 -0.07507 -0.21039
|
|
302 14F-1 -0.06844 0.01709 -0.07507 0.02713 0.07281
|
|
303 14F+2 -0.02670 0.00000 0.03667 0.03667 0.06922
|
|
304 14F-2 0.00000 -0.11388 0.11388 -0.11388 0.00000
|
|
305 14F+3 0.03517 0.08195 -0.03502 0.03703 -0.16297
|
|
306 14F-3 0.05301 0.08195 -0.03703 0.03502 -0.01904
|
|
307 15G 0 0.00099 -0.00126 -0.00132 0.00132 0.00090
|
|
308 15G+1 0.00164 -0.00067 0.00023 0.00002 0.00044
|
|
309 15G-1 -0.00024 0.00067 0.00002 0.00023 0.00038
|
|
310 15G+2 0.00089 0.00000 -0.00231 -0.00231 -0.00080
|
|
311 15G-2 0.00100 -0.00007 -0.00128 0.00128 0.00110
|
|
312 15G+3 -0.00062 -0.00112 0.00128 0.00006 0.00101
|
|
313 15G-3 0.00098 -0.00112 -0.00006 -0.00128 0.00014
|
|
314 15G+4 -0.00117 0.00242 0.00063 -0.00063 -0.00106
|
|
315 15G-4 0.00013 0.00000 0.00024 0.00024 0.00006
|
|
116 117 118 119 120
|
|
(T1)--V (T1)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 3.32810 3.32810 3.51783 3.55184 3.55184
|
|
1 1 Si 1S 0.00000 0.00000 0.07362 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.04226 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.77050 0.00000 0.00000
|
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260 15G-4 0.00041 -0.00006 0.00000 0.00000 -0.00105
|
|
261 5 H 1S 0.00000 0.00000 -0.01119 -0.00288 0.00288
|
|
262 2S 0.00000 0.00000 1.09579 0.18213 -0.18213
|
|
263 3S 0.00000 0.00000 -3.82051 -1.63856 1.63856
|
|
264 4S 0.00000 0.00000 -9.79264 3.95085 -3.95085
|
|
265 5S 0.00000 0.00000 0.35161 -0.00719 0.00719
|
|
266 6PX 0.01281 -0.01281 -0.00441 -0.00142 -0.00246
|
|
267 6PY 0.01281 0.00000 0.00441 0.00142 -0.00142
|
|
268 6PZ 0.00000 -0.01281 0.00441 -0.00246 -0.00142
|
|
269 7PX -0.06972 0.06972 0.00882 0.00073 0.02637
|
|
270 7PY -0.06972 0.00000 -0.00882 -0.00073 0.00073
|
|
271 7PZ 0.00000 0.06972 -0.00882 0.02637 0.00073
|
|
272 8PX 0.69942 -0.69942 0.31208 0.16763 -0.64812
|
|
273 8PY 0.69942 0.00000 -0.31208 -0.16763 0.16763
|
|
274 8PZ 0.00000 -0.69942 -0.31208 -0.64812 0.16763
|
|
275 9PX 0.57508 -0.57508 2.64509 -0.72121 0.78031
|
|
276 9PY 0.57508 0.00000 -2.64509 0.72121 -0.72121
|
|
277 9PZ 0.00000 -0.57508 -2.64509 0.78031 -0.72121
|
|
278 10D 0 0.00000 0.00907 0.00000 0.01500 0.00750
|
|
279 10D+1 -0.00860 0.00000 -0.00281 -0.01591 0.01591
|
|
280 10D-1 -0.00860 0.00860 0.00281 0.01591 -0.00873
|
|
281 10D+2 0.01047 -0.00523 0.00000 0.00000 -0.01299
|
|
282 10D-2 0.00000 0.00860 -0.00281 -0.00873 0.01591
|
|
283 11D 0 0.00000 -0.03549 0.00000 -0.07819 -0.03909
|
|
284 11D+1 0.03561 0.00000 0.02983 0.09567 -0.09567
|
|
285 11D-1 0.03561 -0.03561 -0.02983 -0.09567 0.06098
|
|
286 11D+2 -0.04098 0.02049 0.00000 0.00000 0.06771
|
|
287 11D-2 0.00000 -0.03561 0.02983 0.06098 -0.09567
|
|
288 12D 0 0.00000 -0.57433 0.00000 -0.10941 -0.05470
|
|
289 12D+1 0.32670 0.00000 0.28996 -0.09222 0.09222
|
|
290 12D-1 0.32670 -0.32670 -0.28996 0.09222 -0.39267
|
|
291 12D+2 -0.66318 0.33159 0.00000 0.00000 0.09475
|
|
292 12D-2 0.00000 -0.32670 0.28996 -0.39267 0.09222
|
|
293 13F 0 0.00000 0.00181 0.01543 0.00573 0.00874
|
|
294 13F+1 -0.00478 -0.00700 0.00945 -0.01482 -0.00351
|
|
295 13F-1 -0.00478 0.02721 -0.00945 0.01482 0.00412
|
|
296 13F+2 0.03442 -0.00745 0.00000 0.00000 -0.01198
|
|
297 13F-2 0.00000 0.00000 0.00635 -0.01127 0.01127
|
|
298 13F+3 -0.00599 -0.00313 -0.01220 -0.00042 0.00453
|
|
299 13F-3 0.00599 -0.02108 -0.01220 -0.00042 -0.01425
|
|
300 14F 0 0.00000 -0.02953 -0.10210 -0.03821 -0.07197
|
|
301 14F+1 0.03664 0.07281 -0.06252 0.13698 0.02340
|
|
302 14F-1 0.03664 -0.21039 0.06252 -0.13698 -0.04884
|
|
303 14F+2 -0.26613 0.06922 0.00000 0.00000 0.11752
|
|
304 14F-2 0.00000 0.00000 -0.04879 0.09655 -0.09655
|
|
305 14F+3 0.06573 0.01904 0.08072 0.01507 -0.03021
|
|
306 14F-3 -0.06573 0.16297 0.08072 0.01507 0.12886
|
|
307 15G 0 0.00000 -0.00090 -0.00149 0.00135 0.00177
|
|
308 15G+1 -0.00033 0.00038 0.00114 -0.00040 -0.00157
|
|
309 15G-1 -0.00033 0.00044 -0.00114 0.00040 0.00044
|
|
310 15G+2 0.00161 -0.00080 0.00000 0.00000 0.00279
|
|
311 15G-2 0.00000 -0.00110 -0.00322 -0.00125 0.00166
|
|
312 15G+3 -0.00105 -0.00014 0.00301 0.00193 -0.00118
|
|
313 15G-3 0.00105 -0.00101 0.00301 0.00193 -0.00117
|
|
314 15G+4 0.00000 0.00106 -0.00126 -0.00308 -0.00061
|
|
315 15G-4 0.00041 0.00006 0.00000 0.00000 0.00105
|
|
121 122 123 124 125
|
|
(T2)--V (T1)--V (T1)--V (T1)--V (A2)--V
|
|
Eigenvalues -- 3.55184 3.67723 3.67723 3.67723 3.68992
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY -0.04954 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.29072 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.90692 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY -0.34052 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 4.23323 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.35955 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 2.24288 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 -1.29016 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.28823 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 -0.01406 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.09495 0.00000 0.00000
|
|
48 18F-1 0.77592 0.00000 0.00000 0.09495 0.00000
|
|
49 18F+2 0.00000 0.12011 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.07355 0.00000 0.00000
|
|
52 18F-3 1.00171 0.00000 0.00000 -0.07355 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 2.19337 0.00000 0.00000
|
|
55 19F-1 -1.74359 0.00000 0.00000 2.19337 0.00000
|
|
56 19F+2 0.00000 2.77441 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 1.69897 0.00000 0.00000
|
|
59 19F-3 -2.25096 0.00000 0.00000 -1.69897 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.37947 0.00000 0.00000
|
|
62 20F-1 0.94168 0.00000 0.00000 -0.37947 0.00000
|
|
63 20F+2 0.00000 -0.48000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 -0.29394 0.00000 0.00000
|
|
66 20F-3 1.21570 0.00000 0.00000 0.29394 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.03252 0.00000 0.00000 1.31965 0.00000
|
|
69 21G-1 0.00000 0.00000 1.31965 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.08605 0.00000 0.00000 -0.49878 0.00000
|
|
73 21G-3 0.00000 0.00000 0.49878 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 1.41077 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.02372 0.00000 0.00000 0.06717 0.00000
|
|
78 22G-1 0.00000 0.00000 0.06717 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.06277 0.00000 0.00000 -0.02539 0.00000
|
|
82 22G-3 0.00000 0.00000 0.02539 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.07180 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.36388 0.00000 0.00000
|
|
87 23H-1 -0.07351 0.00000 0.00000 0.36388 0.00000
|
|
88 23H+2 0.00000 -0.55013 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 -0.16844 0.00000 0.00000
|
|
91 23H-3 -0.24298 0.00000 0.00000 0.16844 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.37665 0.00000 0.00000
|
|
95 23H-5 -0.17968 0.00000 0.00000 -0.37665 0.00000
|
|
96 2 H 1S 0.00288 0.00000 0.00000 0.00000 0.00000
|
|
97 2S -0.18213 0.00000 0.00000 0.00000 0.00000
|
|
98 3S 1.63856 0.00000 0.00000 0.00000 0.00000
|
|
99 4S -3.95085 0.00000 0.00000 0.00000 0.00000
|
|
100 5S 0.00719 0.00000 0.00000 0.00000 0.00000
|
|
101 6PX 0.00142 -0.01104 0.00000 0.01104 0.00000
|
|
102 6PY -0.00246 0.01104 0.01104 0.00000 0.00000
|
|
103 6PZ 0.00142 0.00000 -0.01104 -0.01104 0.00000
|
|
104 7PX -0.00073 0.05442 0.00000 -0.05442 0.00000
|
|
105 7PY 0.02637 -0.05442 -0.05442 0.00000 0.00000
|
|
106 7PZ -0.00073 0.00000 0.05442 0.05442 0.00000
|
|
107 8PX -0.16763 -0.64994 0.00000 0.64994 0.00000
|
|
108 8PY -0.64812 0.64994 0.64994 0.00000 0.00000
|
|
109 8PZ -0.16763 0.00000 -0.64994 -0.64994 0.00000
|
|
110 9PX 0.72121 -0.49412 0.00000 0.49412 0.00000
|
|
111 9PY 0.78031 0.49412 0.49412 0.00000 0.00000
|
|
112 9PZ 0.72121 0.00000 -0.49412 -0.49412 0.00000
|
|
113 10D 0 0.00750 0.00000 -0.00168 -0.00168 0.00000
|
|
114 10D+1 -0.00873 0.01788 0.01788 0.00000 0.00000
|
|
115 10D-1 -0.01591 -0.01788 0.00000 0.01788 0.00000
|
|
116 10D+2 0.01299 -0.00194 -0.00097 0.00097 0.00000
|
|
117 10D-2 -0.01591 0.00000 -0.01788 -0.01788 0.00000
|
|
118 11D 0 -0.03909 0.00000 -0.00012 -0.00012 0.00000
|
|
119 11D+1 0.06098 -0.10474 -0.10474 0.00000 0.00000
|
|
120 11D-1 0.09567 0.10474 0.00000 -0.10474 0.00000
|
|
121 11D+2 -0.06771 -0.00014 -0.00007 0.00007 0.00000
|
|
122 11D-2 0.09567 0.00000 0.10474 0.10474 0.00000
|
|
123 12D 0 -0.05470 0.00000 0.43846 0.43846 0.00000
|
|
124 12D+1 -0.39267 0.49480 0.49480 0.00000 0.00000
|
|
125 12D-1 -0.09222 -0.49480 0.00000 0.49480 0.00000
|
|
126 12D+2 -0.09475 0.50629 0.25314 -0.25314 0.00000
|
|
127 12D-2 -0.09222 0.00000 -0.49480 -0.49480 0.00000
|
|
128 13F 0 -0.00874 0.00000 0.02140 0.02140 0.00000
|
|
129 13F+1 -0.00412 -0.00125 -0.01464 0.02496 0.03562
|
|
130 13F-1 -0.00351 0.00125 0.02496 -0.01464 -0.03562
|
|
131 13F+2 -0.01198 -0.01852 0.01499 -0.01499 -0.04505
|
|
132 13F-2 0.01127 0.00000 0.00000 0.00000 0.00000
|
|
133 13F+3 -0.01425 0.02610 -0.01134 -0.00774 0.02759
|
|
134 13F-3 -0.00453 0.02610 0.00774 0.01134 0.02759
|
|
135 14F 0 0.07197 0.00000 -0.15489 -0.15489 0.00000
|
|
136 14F+1 0.04884 0.00200 0.08668 -0.18771 -0.24663
|
|
137 14F-1 0.02340 -0.00200 -0.18771 0.08668 0.24663
|
|
138 14F+2 0.11752 0.10964 -0.11746 0.11746 0.31197
|
|
139 14F-2 -0.09655 0.00000 0.00000 0.00000 0.00000
|
|
140 14F+3 0.12886 -0.19438 0.06714 0.05053 -0.19104
|
|
141 14F-3 0.03021 -0.19438 -0.05053 -0.06714 -0.19104
|
|
142 15G 0 0.00177 0.00000 -0.00380 -0.00380 0.00000
|
|
143 15G+1 0.00044 0.00178 -0.00063 -0.00232 0.00063
|
|
144 15G-1 0.00157 -0.00178 -0.00232 -0.00063 -0.00063
|
|
145 15G+2 -0.00279 0.00680 0.00340 -0.00340 0.00000
|
|
146 15G-2 -0.00166 0.00000 0.00163 0.00163 0.00000
|
|
147 15G+3 0.00117 0.00106 0.00198 0.00088 -0.00024
|
|
148 15G-3 -0.00118 0.00106 -0.00088 -0.00198 -0.00024
|
|
149 15G+4 -0.00061 0.00000 0.00450 0.00450 0.00000
|
|
150 15G-4 0.00105 -0.00248 -0.00129 0.00129 0.00067
|
|
151 3 H 1S -0.00288 0.00000 0.00000 0.00000 0.00000
|
|
152 2S 0.18213 0.00000 0.00000 0.00000 0.00000
|
|
153 3S -1.63856 0.00000 0.00000 0.00000 0.00000
|
|
154 4S 3.95085 0.00000 0.00000 0.00000 0.00000
|
|
155 5S -0.00719 0.00000 0.00000 0.00000 0.00000
|
|
156 6PX 0.00142 0.01104 0.00000 0.01104 0.00000
|
|
157 6PY -0.00246 -0.01104 0.01104 0.00000 0.00000
|
|
158 6PZ -0.00142 0.00000 0.01104 0.01104 0.00000
|
|
159 7PX -0.00073 -0.05442 0.00000 -0.05442 0.00000
|
|
160 7PY 0.02637 0.05442 -0.05442 0.00000 0.00000
|
|
161 7PZ 0.00073 0.00000 -0.05442 -0.05442 0.00000
|
|
162 8PX -0.16763 0.64994 0.00000 0.64994 0.00000
|
|
163 8PY -0.64812 -0.64994 0.64994 0.00000 0.00000
|
|
164 8PZ 0.16763 0.00000 0.64994 0.64994 0.00000
|
|
165 9PX 0.72121 0.49412 0.00000 0.49412 0.00000
|
|
166 9PY 0.78031 -0.49412 0.49412 0.00000 0.00000
|
|
167 9PZ -0.72121 0.00000 0.49412 0.49412 0.00000
|
|
168 10D 0 -0.00750 0.00000 0.00168 0.00168 0.00000
|
|
169 10D+1 -0.00873 -0.01788 0.01788 0.00000 0.00000
|
|
170 10D-1 -0.01591 0.01788 0.00000 0.01788 0.00000
|
|
171 10D+2 -0.01299 -0.00194 0.00097 -0.00097 0.00000
|
|
172 10D-2 0.01591 0.00000 0.01788 0.01788 0.00000
|
|
173 11D 0 0.03909 0.00000 0.00012 0.00012 0.00000
|
|
174 11D+1 0.06098 0.10474 -0.10474 0.00000 0.00000
|
|
175 11D-1 0.09567 -0.10474 0.00000 -0.10474 0.00000
|
|
176 11D+2 0.06771 -0.00014 0.00007 -0.00007 0.00000
|
|
177 11D-2 -0.09567 0.00000 -0.10474 -0.10474 0.00000
|
|
178 12D 0 0.05470 0.00000 -0.43846 -0.43846 0.00000
|
|
179 12D+1 -0.39267 -0.49480 0.49480 0.00000 0.00000
|
|
180 12D-1 -0.09222 0.49480 0.00000 0.49480 0.00000
|
|
181 12D+2 0.09475 0.50629 -0.25314 0.25314 0.00000
|
|
182 12D-2 0.09222 0.00000 0.49480 0.49480 0.00000
|
|
183 13F 0 0.00874 0.00000 -0.02140 -0.02140 0.00000
|
|
184 13F+1 -0.00412 0.00125 -0.01464 0.02496 -0.03562
|
|
185 13F-1 -0.00351 -0.00125 0.02496 -0.01464 0.03562
|
|
186 13F+2 0.01198 -0.01852 -0.01499 0.01499 -0.04505
|
|
187 13F-2 -0.01127 0.00000 0.00000 0.00000 0.00000
|
|
188 13F+3 -0.01425 -0.02610 -0.01134 -0.00774 -0.02759
|
|
189 13F-3 -0.00453 -0.02610 0.00774 0.01134 -0.02759
|
|
190 14F 0 -0.07197 0.00000 0.15489 0.15489 0.00000
|
|
191 14F+1 0.04884 -0.00200 0.08668 -0.18771 0.24663
|
|
192 14F-1 0.02340 0.00200 -0.18771 0.08668 -0.24663
|
|
193 14F+2 -0.11752 0.10964 0.11746 -0.11746 0.31197
|
|
194 14F-2 0.09655 0.00000 0.00000 0.00000 0.00000
|
|
195 14F+3 0.12886 0.19438 0.06714 0.05053 0.19104
|
|
196 14F-3 0.03021 0.19438 -0.05053 -0.06714 0.19104
|
|
197 15G 0 -0.00177 0.00000 0.00380 0.00380 0.00000
|
|
198 15G+1 0.00044 -0.00178 -0.00063 -0.00232 -0.00063
|
|
199 15G-1 0.00157 0.00178 -0.00232 -0.00063 0.00063
|
|
200 15G+2 0.00279 0.00680 -0.00340 0.00340 0.00000
|
|
201 15G-2 0.00166 0.00000 -0.00163 -0.00163 0.00000
|
|
202 15G+3 0.00117 -0.00106 0.00198 0.00088 0.00024
|
|
203 15G-3 -0.00118 -0.00106 -0.00088 -0.00198 0.00024
|
|
204 15G+4 0.00061 0.00000 -0.00450 -0.00450 0.00000
|
|
205 15G-4 -0.00105 -0.00248 0.00129 -0.00129 0.00067
|
|
206 4 H 1S 0.00288 0.00000 0.00000 0.00000 0.00000
|
|
207 2S -0.18213 0.00000 0.00000 0.00000 0.00000
|
|
208 3S 1.63856 0.00000 0.00000 0.00000 0.00000
|
|
209 4S -3.95085 0.00000 0.00000 0.00000 0.00000
|
|
210 5S 0.00719 0.00000 0.00000 0.00000 0.00000
|
|
211 6PX -0.00142 -0.01104 0.00000 -0.01104 0.00000
|
|
212 6PY -0.00246 -0.01104 -0.01104 0.00000 0.00000
|
|
213 6PZ -0.00142 0.00000 -0.01104 0.01104 0.00000
|
|
214 7PX 0.00073 0.05442 0.00000 0.05442 0.00000
|
|
215 7PY 0.02637 0.05442 0.05442 0.00000 0.00000
|
|
216 7PZ 0.00073 0.00000 0.05442 -0.05442 0.00000
|
|
217 8PX 0.16763 -0.64994 0.00000 -0.64994 0.00000
|
|
218 8PY -0.64812 -0.64994 -0.64994 0.00000 0.00000
|
|
219 8PZ 0.16763 0.00000 -0.64994 0.64994 0.00000
|
|
220 9PX -0.72121 -0.49412 0.00000 -0.49412 0.00000
|
|
221 9PY 0.78031 -0.49412 -0.49412 0.00000 0.00000
|
|
222 9PZ -0.72121 0.00000 -0.49412 0.49412 0.00000
|
|
223 10D 0 0.00750 0.00000 0.00168 -0.00168 0.00000
|
|
224 10D+1 -0.00873 -0.01788 -0.01788 0.00000 0.00000
|
|
225 10D-1 0.01591 -0.01788 0.00000 -0.01788 0.00000
|
|
226 10D+2 0.01299 0.00194 0.00097 0.00097 0.00000
|
|
227 10D-2 0.01591 0.00000 -0.01788 0.01788 0.00000
|
|
228 11D 0 -0.03909 0.00000 0.00012 -0.00012 0.00000
|
|
229 11D+1 0.06098 0.10474 0.10474 0.00000 0.00000
|
|
230 11D-1 -0.09567 0.10474 0.00000 0.10474 0.00000
|
|
231 11D+2 -0.06771 0.00014 0.00007 0.00007 0.00000
|
|
232 11D-2 -0.09567 0.00000 0.10474 -0.10474 0.00000
|
|
233 12D 0 -0.05470 0.00000 -0.43846 0.43846 0.00000
|
|
234 12D+1 -0.39267 -0.49480 -0.49480 0.00000 0.00000
|
|
235 12D-1 0.09222 -0.49480 0.00000 -0.49480 0.00000
|
|
236 12D+2 -0.09475 -0.50629 -0.25314 -0.25314 0.00000
|
|
237 12D-2 0.09222 0.00000 -0.49480 0.49480 0.00000
|
|
238 13F 0 0.00874 0.00000 0.02140 -0.02140 0.00000
|
|
239 13F+1 0.00412 -0.00125 -0.01464 -0.02496 -0.03562
|
|
240 13F-1 -0.00351 -0.00125 -0.02496 -0.01464 -0.03562
|
|
241 13F+2 0.01198 -0.01852 0.01499 0.01499 0.04505
|
|
242 13F-2 0.01127 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.01425 0.02610 -0.01134 0.00774 -0.02759
|
|
244 13F-3 -0.00453 -0.02610 -0.00774 0.01134 0.02759
|
|
245 14F 0 -0.07197 0.00000 -0.15489 0.15489 0.00000
|
|
246 14F+1 -0.04884 0.00200 0.08668 0.18771 0.24663
|
|
247 14F-1 0.02340 0.00200 0.18771 0.08668 0.24663
|
|
248 14F+2 -0.11752 0.10964 -0.11746 -0.11746 -0.31197
|
|
249 14F-2 -0.09655 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 -0.12886 -0.19438 0.06714 -0.05053 0.19104
|
|
251 14F-3 0.03021 0.19438 0.05053 -0.06714 -0.19104
|
|
252 15G 0 0.00177 0.00000 0.00380 -0.00380 0.00000
|
|
253 15G+1 0.00044 -0.00178 0.00063 -0.00232 0.00063
|
|
254 15G-1 -0.00157 -0.00178 -0.00232 0.00063 0.00063
|
|
255 15G+2 -0.00279 -0.00680 -0.00340 -0.00340 0.00000
|
|
256 15G-2 0.00166 0.00000 0.00163 -0.00163 0.00000
|
|
257 15G+3 0.00117 -0.00106 -0.00198 0.00088 -0.00024
|
|
258 15G-3 0.00118 0.00106 -0.00088 0.00198 0.00024
|
|
259 15G+4 -0.00061 0.00000 -0.00450 0.00450 0.00000
|
|
260 15G-4 -0.00105 -0.00248 -0.00129 -0.00129 -0.00067
|
|
261 5 H 1S -0.00288 0.00000 0.00000 0.00000 0.00000
|
|
262 2S 0.18213 0.00000 0.00000 0.00000 0.00000
|
|
263 3S -1.63856 0.00000 0.00000 0.00000 0.00000
|
|
264 4S 3.95085 0.00000 0.00000 0.00000 0.00000
|
|
265 5S -0.00719 0.00000 0.00000 0.00000 0.00000
|
|
266 6PX -0.00142 0.01104 0.00000 -0.01104 0.00000
|
|
267 6PY -0.00246 0.01104 -0.01104 0.00000 0.00000
|
|
268 6PZ 0.00142 0.00000 0.01104 -0.01104 0.00000
|
|
269 7PX 0.00073 -0.05442 0.00000 0.05442 0.00000
|
|
270 7PY 0.02637 -0.05442 0.05442 0.00000 0.00000
|
|
271 7PZ -0.00073 0.00000 -0.05442 0.05442 0.00000
|
|
272 8PX 0.16763 0.64994 0.00000 -0.64994 0.00000
|
|
273 8PY -0.64812 0.64994 -0.64994 0.00000 0.00000
|
|
274 8PZ -0.16763 0.00000 0.64994 -0.64994 0.00000
|
|
275 9PX -0.72121 0.49412 0.00000 -0.49412 0.00000
|
|
276 9PY 0.78031 0.49412 -0.49412 0.00000 0.00000
|
|
277 9PZ 0.72121 0.00000 0.49412 -0.49412 0.00000
|
|
278 10D 0 -0.00750 0.00000 -0.00168 0.00168 0.00000
|
|
279 10D+1 -0.00873 0.01788 -0.01788 0.00000 0.00000
|
|
280 10D-1 0.01591 0.01788 0.00000 -0.01788 0.00000
|
|
281 10D+2 -0.01299 0.00194 -0.00097 -0.00097 0.00000
|
|
282 10D-2 -0.01591 0.00000 0.01788 -0.01788 0.00000
|
|
283 11D 0 0.03909 0.00000 -0.00012 0.00012 0.00000
|
|
284 11D+1 0.06098 -0.10474 0.10474 0.00000 0.00000
|
|
285 11D-1 -0.09567 -0.10474 0.00000 0.10474 0.00000
|
|
286 11D+2 0.06771 0.00014 -0.00007 -0.00007 0.00000
|
|
287 11D-2 0.09567 0.00000 -0.10474 0.10474 0.00000
|
|
288 12D 0 0.05470 0.00000 0.43846 -0.43846 0.00000
|
|
289 12D+1 -0.39267 0.49480 -0.49480 0.00000 0.00000
|
|
290 12D-1 0.09222 0.49480 0.00000 -0.49480 0.00000
|
|
291 12D+2 0.09475 -0.50629 0.25314 0.25314 0.00000
|
|
292 12D-2 -0.09222 0.00000 0.49480 -0.49480 0.00000
|
|
293 13F 0 -0.00874 0.00000 -0.02140 0.02140 0.00000
|
|
294 13F+1 0.00412 0.00125 -0.01464 -0.02496 0.03562
|
|
295 13F-1 -0.00351 0.00125 -0.02496 -0.01464 0.03562
|
|
296 13F+2 -0.01198 -0.01852 -0.01499 -0.01499 0.04505
|
|
297 13F-2 -0.01127 0.00000 0.00000 0.00000 0.00000
|
|
298 13F+3 0.01425 -0.02610 -0.01134 0.00774 0.02759
|
|
299 13F-3 -0.00453 0.02610 -0.00774 0.01134 -0.02759
|
|
300 14F 0 0.07197 0.00000 0.15489 -0.15489 0.00000
|
|
301 14F+1 -0.04884 -0.00200 0.08668 0.18771 -0.24663
|
|
302 14F-1 0.02340 -0.00200 0.18771 0.08668 -0.24663
|
|
303 14F+2 0.11752 0.10964 0.11746 0.11746 -0.31197
|
|
304 14F-2 0.09655 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 -0.12886 0.19438 0.06714 -0.05053 -0.19104
|
|
306 14F-3 0.03021 -0.19438 0.05053 -0.06714 0.19104
|
|
307 15G 0 -0.00177 0.00000 -0.00380 0.00380 0.00000
|
|
308 15G+1 0.00044 0.00178 0.00063 -0.00232 -0.00063
|
|
309 15G-1 -0.00157 0.00178 -0.00232 0.00063 -0.00063
|
|
310 15G+2 0.00279 -0.00680 0.00340 0.00340 0.00000
|
|
311 15G-2 -0.00166 0.00000 -0.00163 0.00163 0.00000
|
|
312 15G+3 0.00117 0.00106 -0.00198 0.00088 0.00024
|
|
313 15G-3 0.00118 -0.00106 -0.00088 0.00198 -0.00024
|
|
314 15G+4 0.00061 0.00000 0.00450 -0.00450 0.00000
|
|
315 15G-4 0.00105 -0.00248 0.00129 0.00129 -0.00067
|
|
126 127 128 129 130
|
|
(E)--V (E)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 3.82252 3.82252 3.87127 3.91178 3.91178
|
|
1 1 Si 1S 0.00000 0.00000 -0.05265 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00444 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.62060 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.82381 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -4.79332 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 11.96640 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -1.65866 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 -0.03405 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 -0.03405
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.30315 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.30315
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.99957 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.99957
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 -1.27358 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -1.27358
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 -1.81038 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -1.81038
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.01571 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.01571
|
|
26 14D 0 0.18232 0.61099 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.54038 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.61099 -0.18232 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.54038
|
|
31 15D 0 0.48417 1.62258 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 2.41536 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 1.62258 -0.48417 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 2.41536
|
|
36 16D 0 -0.05245 -0.17576 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 -0.48637 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 -0.17576 0.05245 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 -0.48637
|
|
41 17D 0 0.01831 0.06138 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.03001 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.06138 -0.01831 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.03001
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.43363
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.26554 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.38747 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.34282 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.94525
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.57885 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 4.14685 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.74729 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.15972
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.09781 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 -1.58568 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.12627 0.00000
|
|
67 21G 0 -0.32844 -1.10068 -0.69322 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.56621 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 1.70517 -0.50882 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 -1.60147
|
|
72 21G+3 0.00000 0.00000 0.00000 1.49804 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.38861 1.30234 -0.58588 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.15689 0.52578 -0.06502 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 -0.17277 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 -0.81453 0.24305 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.48866
|
|
81 22G+3 0.00000 0.00000 0.00000 -0.45710 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 -0.18564 -0.62211 -0.05495 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.48612
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.01439 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.19039 0.63803 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.56105 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 -0.38574
|
|
93 23H-4 0.63803 -0.19039 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.26481 0.00000
|
|
96 2 H 1S 0.00000 0.00000 0.00219 -0.00341 -0.00341
|
|
97 2S 0.00000 0.00000 0.07396 0.01185 0.01185
|
|
98 3S 0.00000 0.00000 -2.48024 -0.25883 -0.25883
|
|
99 4S 0.00000 0.00000 -1.15931 0.05737 0.05737
|
|
100 5S 0.00000 0.00000 0.30175 0.08695 0.08695
|
|
101 6PX -0.00500 0.00528 -0.00511 0.00231 0.00231
|
|
102 6PY 0.00707 0.00168 -0.00511 0.00846 0.00231
|
|
103 6PZ -0.00208 -0.00697 -0.00511 0.00231 0.00846
|
|
104 7PX 0.03659 -0.03871 0.01890 -0.02382 -0.02382
|
|
105 7PY -0.05182 -0.01233 0.01890 -0.06220 -0.02382
|
|
106 7PZ 0.01523 0.05104 0.01890 -0.02382 -0.06220
|
|
107 8PX -0.30618 0.32395 0.34879 -0.04191 -0.04191
|
|
108 8PY 0.43364 0.10319 0.34879 0.75779 -0.04191
|
|
109 8PZ -0.12746 -0.42714 0.34879 -0.04191 0.75779
|
|
110 9PX -0.35093 0.37129 0.21302 -0.54863 -0.54863
|
|
111 9PY 0.49702 0.11827 0.21302 0.78860 -0.54863
|
|
112 9PZ -0.14608 -0.48956 0.21302 -0.54863 0.78860
|
|
113 10D 0 -0.01078 -0.03611 0.00000 -0.00437 0.00875
|
|
114 10D+1 0.00577 0.00137 0.01588 -0.00143 0.00519
|
|
115 10D-1 -0.00408 0.00431 0.01588 0.00519 0.00519
|
|
116 10D+2 -0.03611 0.01078 0.00000 -0.00757 0.00000
|
|
117 10D-2 -0.00170 -0.00569 0.01588 0.00519 -0.00143
|
|
118 11D 0 0.05406 0.18116 0.00000 0.01692 -0.03383
|
|
119 11D+1 -0.02704 -0.00643 -0.10708 -0.00054 -0.03327
|
|
120 11D-1 0.01909 -0.02020 -0.10708 -0.03327 -0.03327
|
|
121 11D+2 0.18116 -0.05406 0.00000 0.02930 0.00000
|
|
122 11D-2 0.00795 0.02664 -0.10708 -0.03327 -0.00054
|
|
123 12D 0 0.14980 0.50202 0.00000 0.32771 -0.65541
|
|
124 12D+1 -0.01596 -0.00380 0.15416 0.35523 -0.15106
|
|
125 12D-1 0.01127 -0.01192 0.15416 -0.15106 -0.15106
|
|
126 12D+2 0.50202 -0.14980 0.00000 0.56761 0.00000
|
|
127 12D-2 0.00469 0.01572 0.15416 -0.15106 0.35523
|
|
128 13F 0 0.00817 0.02739 0.02602 -0.02076 -0.03686
|
|
129 13F+1 -0.00582 0.01858 -0.01593 0.01651 0.00892
|
|
130 13F-1 0.01505 0.01235 -0.01593 0.02257 0.00892
|
|
131 13F+2 0.01035 -0.00309 0.00000 0.00480 0.00000
|
|
132 13F-2 0.00000 0.00000 0.01460 -0.03562 -0.03562
|
|
133 13F+3 0.02033 -0.01188 0.02057 -0.01347 -0.01935
|
|
134 13F-3 0.02351 -0.00120 -0.02057 0.02914 0.01935
|
|
135 14F 0 -0.07345 -0.24616 -0.19177 0.12636 0.28875
|
|
136 14F+1 0.03255 -0.18568 0.11743 -0.13366 -0.02110
|
|
137 14F-1 -0.12898 -0.13748 0.11743 -0.17682 -0.02110
|
|
138 14F+2 -0.12592 0.03758 0.00000 -0.07119 0.00000
|
|
139 14F-2 0.00000 0.00000 -0.10361 0.28935 0.28935
|
|
140 14F+3 -0.19798 0.09231 -0.15161 0.05630 0.14349
|
|
141 14F-3 -0.21619 0.03127 0.15161 -0.22828 -0.14349
|
|
142 15G 0 -0.00008 -0.00026 -0.00197 0.00079 -0.00043
|
|
143 15G+1 0.00005 0.00199 -0.00090 0.00118 -0.00405
|
|
144 15G-1 0.00105 0.00169 -0.00090 0.00309 -0.00405
|
|
145 15G+2 0.00041 -0.00012 0.00000 -0.00109 0.00000
|
|
146 15G-2 0.00041 0.00137 0.00254 0.00136 -0.00333
|
|
147 15G+3 0.00147 -0.00040 -0.00237 0.00311 0.00008
|
|
148 15G-3 0.00145 -0.00047 0.00237 0.00262 -0.00008
|
|
149 15G+4 0.00009 0.00031 -0.00166 -0.00015 0.00128
|
|
150 15G-4 0.00197 -0.00059 0.00000 0.00381 0.00000
|
|
151 3 H 1S 0.00000 0.00000 0.00219 0.00341 -0.00341
|
|
152 2S 0.00000 0.00000 0.07396 -0.01185 0.01185
|
|
153 3S 0.00000 0.00000 -2.48024 0.25883 -0.25883
|
|
154 4S 0.00000 0.00000 -1.15931 -0.05737 0.05737
|
|
155 5S 0.00000 0.00000 0.30175 -0.08695 0.08695
|
|
156 6PX 0.00500 -0.00528 0.00511 0.00231 -0.00231
|
|
157 6PY -0.00707 -0.00168 0.00511 0.00846 -0.00231
|
|
158 6PZ -0.00208 -0.00697 -0.00511 -0.00231 0.00846
|
|
159 7PX -0.03659 0.03871 -0.01890 -0.02382 0.02382
|
|
160 7PY 0.05182 0.01233 -0.01890 -0.06220 0.02382
|
|
161 7PZ 0.01523 0.05104 0.01890 0.02382 -0.06220
|
|
162 8PX 0.30618 -0.32395 -0.34879 -0.04191 0.04191
|
|
163 8PY -0.43364 -0.10319 -0.34879 0.75779 0.04191
|
|
164 8PZ -0.12746 -0.42714 0.34879 0.04191 0.75779
|
|
165 9PX 0.35093 -0.37129 -0.21302 -0.54863 0.54863
|
|
166 9PY -0.49702 -0.11827 -0.21302 0.78860 0.54863
|
|
167 9PZ -0.14608 -0.48956 0.21302 0.54863 0.78860
|
|
168 10D 0 -0.01078 -0.03611 0.00000 0.00437 0.00875
|
|
169 10D+1 -0.00577 -0.00137 -0.01588 -0.00143 -0.00519
|
|
170 10D-1 0.00408 -0.00431 -0.01588 0.00519 -0.00519
|
|
171 10D+2 -0.03611 0.01078 0.00000 0.00757 0.00000
|
|
172 10D-2 -0.00170 -0.00569 0.01588 -0.00519 -0.00143
|
|
173 11D 0 0.05406 0.18116 0.00000 -0.01692 -0.03383
|
|
174 11D+1 0.02704 0.00643 0.10708 -0.00054 0.03327
|
|
175 11D-1 -0.01909 0.02020 0.10708 -0.03327 0.03327
|
|
176 11D+2 0.18116 -0.05406 0.00000 -0.02930 0.00000
|
|
177 11D-2 0.00795 0.02664 -0.10708 0.03327 -0.00054
|
|
178 12D 0 0.14980 0.50202 0.00000 -0.32771 -0.65541
|
|
179 12D+1 0.01596 0.00380 -0.15416 0.35523 0.15106
|
|
180 12D-1 -0.01127 0.01192 -0.15416 -0.15106 0.15106
|
|
181 12D+2 0.50202 -0.14980 0.00000 -0.56761 0.00000
|
|
182 12D-2 0.00469 0.01572 0.15416 0.15106 0.35523
|
|
183 13F 0 0.00817 0.02739 0.02602 0.02076 -0.03686
|
|
184 13F+1 0.00582 -0.01858 0.01593 0.01651 -0.00892
|
|
185 13F-1 -0.01505 -0.01235 0.01593 0.02257 -0.00892
|
|
186 13F+2 0.01035 -0.00309 0.00000 -0.00480 0.00000
|
|
187 13F-2 0.00000 0.00000 0.01460 0.03562 -0.03562
|
|
188 13F+3 -0.02033 0.01188 -0.02057 -0.01347 0.01935
|
|
189 13F-3 -0.02351 0.00120 0.02057 0.02914 -0.01935
|
|
190 14F 0 -0.07345 -0.24616 -0.19177 -0.12636 0.28875
|
|
191 14F+1 -0.03255 0.18568 -0.11743 -0.13366 0.02110
|
|
192 14F-1 0.12898 0.13748 -0.11743 -0.17682 0.02110
|
|
193 14F+2 -0.12592 0.03758 0.00000 0.07119 0.00000
|
|
194 14F-2 0.00000 0.00000 -0.10361 -0.28935 0.28935
|
|
195 14F+3 0.19798 -0.09231 0.15161 0.05630 -0.14349
|
|
196 14F-3 0.21619 -0.03127 -0.15161 -0.22828 0.14349
|
|
197 15G 0 -0.00008 -0.00026 -0.00197 -0.00079 -0.00043
|
|
198 15G+1 -0.00005 -0.00199 0.00090 0.00118 0.00405
|
|
199 15G-1 -0.00105 -0.00169 0.00090 0.00309 0.00405
|
|
200 15G+2 0.00041 -0.00012 0.00000 0.00109 0.00000
|
|
201 15G-2 0.00041 0.00137 0.00254 -0.00136 -0.00333
|
|
202 15G+3 -0.00147 0.00040 0.00237 0.00311 -0.00008
|
|
203 15G-3 -0.00145 0.00047 -0.00237 0.00262 0.00008
|
|
204 15G+4 0.00009 0.00031 -0.00166 0.00015 0.00128
|
|
205 15G-4 0.00197 -0.00059 0.00000 -0.00381 0.00000
|
|
206 4 H 1S 0.00000 0.00000 0.00219 -0.00341 0.00341
|
|
207 2S 0.00000 0.00000 0.07396 0.01185 -0.01185
|
|
208 3S 0.00000 0.00000 -2.48024 -0.25883 0.25883
|
|
209 4S 0.00000 0.00000 -1.15931 0.05737 -0.05737
|
|
210 5S 0.00000 0.00000 0.30175 0.08695 -0.08695
|
|
211 6PX 0.00500 -0.00528 0.00511 -0.00231 0.00231
|
|
212 6PY 0.00707 0.00168 -0.00511 0.00846 -0.00231
|
|
213 6PZ 0.00208 0.00697 0.00511 -0.00231 0.00846
|
|
214 7PX -0.03659 0.03871 -0.01890 0.02382 -0.02382
|
|
215 7PY -0.05182 -0.01233 0.01890 -0.06220 0.02382
|
|
216 7PZ -0.01523 -0.05104 -0.01890 0.02382 -0.06220
|
|
217 8PX 0.30618 -0.32395 -0.34879 0.04191 -0.04191
|
|
218 8PY 0.43364 0.10319 0.34879 0.75779 0.04191
|
|
219 8PZ 0.12746 0.42714 -0.34879 0.04191 0.75779
|
|
220 9PX 0.35093 -0.37129 -0.21302 0.54863 -0.54863
|
|
221 9PY 0.49702 0.11827 0.21302 0.78860 0.54863
|
|
222 9PZ 0.14608 0.48956 -0.21302 0.54863 0.78860
|
|
223 10D 0 -0.01078 -0.03611 0.00000 -0.00437 -0.00875
|
|
224 10D+1 0.00577 0.00137 0.01588 -0.00143 -0.00519
|
|
225 10D-1 0.00408 -0.00431 -0.01588 -0.00519 0.00519
|
|
226 10D+2 -0.03611 0.01078 0.00000 -0.00757 0.00000
|
|
227 10D-2 0.00170 0.00569 -0.01588 -0.00519 -0.00143
|
|
228 11D 0 0.05406 0.18116 0.00000 0.01692 0.03383
|
|
229 11D+1 -0.02704 -0.00643 -0.10708 -0.00054 0.03327
|
|
230 11D-1 -0.01909 0.02020 0.10708 0.03327 -0.03327
|
|
231 11D+2 0.18116 -0.05406 0.00000 0.02930 0.00000
|
|
232 11D-2 -0.00795 -0.02664 0.10708 0.03327 -0.00054
|
|
233 12D 0 0.14980 0.50202 0.00000 0.32771 0.65541
|
|
234 12D+1 -0.01596 -0.00380 0.15416 0.35523 0.15106
|
|
235 12D-1 -0.01127 0.01192 -0.15416 0.15106 -0.15106
|
|
236 12D+2 0.50202 -0.14980 0.00000 0.56761 0.00000
|
|
237 12D-2 -0.00469 -0.01572 -0.15416 0.15106 0.35523
|
|
238 13F 0 -0.00817 -0.02739 -0.02602 0.02076 -0.03686
|
|
239 13F+1 0.00582 -0.01858 0.01593 -0.01651 0.00892
|
|
240 13F-1 0.01505 0.01235 -0.01593 0.02257 -0.00892
|
|
241 13F+2 -0.01035 0.00309 0.00000 -0.00480 0.00000
|
|
242 13F-2 0.00000 0.00000 0.01460 -0.03562 0.03562
|
|
243 13F+3 -0.02033 0.01188 -0.02057 0.01347 -0.01935
|
|
244 13F-3 0.02351 -0.00120 -0.02057 0.02914 -0.01935
|
|
245 14F 0 0.07345 0.24616 0.19177 -0.12636 0.28875
|
|
246 14F+1 -0.03255 0.18568 -0.11743 0.13366 -0.02110
|
|
247 14F-1 -0.12898 -0.13748 0.11743 -0.17682 0.02110
|
|
248 14F+2 0.12592 -0.03758 0.00000 0.07119 0.00000
|
|
249 14F-2 0.00000 0.00000 -0.10361 0.28935 -0.28935
|
|
250 14F+3 0.19798 -0.09231 0.15161 -0.05630 0.14349
|
|
251 14F-3 -0.21619 0.03127 0.15161 -0.22828 0.14349
|
|
252 15G 0 -0.00008 -0.00026 -0.00197 0.00079 0.00043
|
|
253 15G+1 0.00005 0.00199 -0.00090 0.00118 0.00405
|
|
254 15G-1 -0.00105 -0.00169 0.00090 -0.00309 -0.00405
|
|
255 15G+2 0.00041 -0.00012 0.00000 -0.00109 0.00000
|
|
256 15G-2 -0.00041 -0.00137 -0.00254 -0.00136 -0.00333
|
|
257 15G+3 0.00147 -0.00040 -0.00237 0.00311 -0.00008
|
|
258 15G-3 -0.00145 0.00047 -0.00237 -0.00262 -0.00008
|
|
259 15G+4 0.00009 0.00031 -0.00166 -0.00015 -0.00128
|
|
260 15G-4 -0.00197 0.00059 0.00000 -0.00381 0.00000
|
|
261 5 H 1S 0.00000 0.00000 0.00219 0.00341 0.00341
|
|
262 2S 0.00000 0.00000 0.07396 -0.01185 -0.01185
|
|
263 3S 0.00000 0.00000 -2.48024 0.25883 0.25883
|
|
264 4S 0.00000 0.00000 -1.15931 -0.05737 -0.05737
|
|
265 5S 0.00000 0.00000 0.30175 -0.08695 -0.08695
|
|
266 6PX -0.00500 0.00528 -0.00511 -0.00231 -0.00231
|
|
267 6PY -0.00707 -0.00168 0.00511 0.00846 0.00231
|
|
268 6PZ 0.00208 0.00697 0.00511 0.00231 0.00846
|
|
269 7PX 0.03659 -0.03871 0.01890 0.02382 0.02382
|
|
270 7PY 0.05182 0.01233 -0.01890 -0.06220 -0.02382
|
|
271 7PZ -0.01523 -0.05104 -0.01890 -0.02382 -0.06220
|
|
272 8PX -0.30618 0.32395 0.34879 0.04191 0.04191
|
|
273 8PY -0.43364 -0.10319 -0.34879 0.75779 -0.04191
|
|
274 8PZ 0.12746 0.42714 -0.34879 -0.04191 0.75779
|
|
275 9PX -0.35093 0.37129 0.21302 0.54863 0.54863
|
|
276 9PY -0.49702 -0.11827 -0.21302 0.78860 -0.54863
|
|
277 9PZ 0.14608 0.48956 -0.21302 -0.54863 0.78860
|
|
278 10D 0 -0.01078 -0.03611 0.00000 0.00437 -0.00875
|
|
279 10D+1 -0.00577 -0.00137 -0.01588 -0.00143 0.00519
|
|
280 10D-1 -0.00408 0.00431 0.01588 -0.00519 -0.00519
|
|
281 10D+2 -0.03611 0.01078 0.00000 0.00757 0.00000
|
|
282 10D-2 0.00170 0.00569 -0.01588 0.00519 -0.00143
|
|
283 11D 0 0.05406 0.18116 0.00000 -0.01692 0.03383
|
|
284 11D+1 0.02704 0.00643 0.10708 -0.00054 -0.03327
|
|
285 11D-1 0.01909 -0.02020 -0.10708 0.03327 0.03327
|
|
286 11D+2 0.18116 -0.05406 0.00000 -0.02930 0.00000
|
|
287 11D-2 -0.00795 -0.02664 0.10708 -0.03327 -0.00054
|
|
288 12D 0 0.14980 0.50202 0.00000 -0.32771 0.65541
|
|
289 12D+1 0.01596 0.00380 -0.15416 0.35523 -0.15106
|
|
290 12D-1 0.01127 -0.01192 0.15416 0.15106 0.15106
|
|
291 12D+2 0.50202 -0.14980 0.00000 -0.56761 0.00000
|
|
292 12D-2 -0.00469 -0.01572 -0.15416 -0.15106 0.35523
|
|
293 13F 0 -0.00817 -0.02739 -0.02602 -0.02076 -0.03686
|
|
294 13F+1 -0.00582 0.01858 -0.01593 -0.01651 -0.00892
|
|
295 13F-1 -0.01505 -0.01235 0.01593 0.02257 0.00892
|
|
296 13F+2 -0.01035 0.00309 0.00000 0.00480 0.00000
|
|
297 13F-2 0.00000 0.00000 0.01460 0.03562 0.03562
|
|
298 13F+3 0.02033 -0.01188 0.02057 0.01347 0.01935
|
|
299 13F-3 -0.02351 0.00120 0.02057 0.02914 0.01935
|
|
300 14F 0 0.07345 0.24616 0.19177 0.12636 0.28875
|
|
301 14F+1 0.03255 -0.18568 0.11743 0.13366 0.02110
|
|
302 14F-1 0.12898 0.13748 -0.11743 -0.17682 -0.02110
|
|
303 14F+2 0.12592 -0.03758 0.00000 -0.07119 0.00000
|
|
304 14F-2 0.00000 0.00000 -0.10361 -0.28935 -0.28935
|
|
305 14F+3 -0.19798 0.09231 -0.15161 -0.05630 -0.14349
|
|
306 14F-3 0.21619 -0.03127 -0.15161 -0.22828 -0.14349
|
|
307 15G 0 -0.00008 -0.00026 -0.00197 -0.00079 0.00043
|
|
308 15G+1 -0.00005 -0.00199 0.00090 0.00118 -0.00405
|
|
309 15G-1 0.00105 0.00169 -0.00090 -0.00309 0.00405
|
|
310 15G+2 0.00041 -0.00012 0.00000 0.00109 0.00000
|
|
311 15G-2 -0.00041 -0.00137 -0.00254 0.00136 -0.00333
|
|
312 15G+3 -0.00147 0.00040 0.00237 0.00311 0.00008
|
|
313 15G-3 0.00145 -0.00047 0.00237 -0.00262 0.00008
|
|
314 15G+4 0.00009 0.00031 -0.00166 0.00015 -0.00128
|
|
315 15G-4 -0.00197 0.00059 0.00000 0.00381 0.00000
|
|
131 132 133 134 135
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T1)--V
|
|
Eigenvalues -- 3.91178 3.98827 3.98827 3.98827 4.09555
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX -0.03405 -0.02276 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 -0.02276 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.02276 0.00000
|
|
11 9PX 0.30315 -0.36355 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 -0.36355 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.36355 0.00000
|
|
14 10PX 0.99957 -1.51997 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 -1.51997 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 -1.51997 0.00000
|
|
17 11PX -1.27358 3.27938 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 3.27938 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 3.27938 0.00000
|
|
20 12PX -1.81038 1.99689 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 1.99689 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 1.99689 0.00000
|
|
23 13PX 0.01571 0.22273 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.22273 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.22273 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.89194 0.00000 0.00000
|
|
28 14D-1 0.54038 0.89194 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.89194 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 3.16767 0.00000 0.00000
|
|
33 15D-1 2.41536 3.16767 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 3.16767 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 -0.43497 0.00000 0.00000
|
|
38 16D-1 -0.48637 -0.43497 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 -0.43497 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.04790 0.00000 0.00000
|
|
43 17D-1 0.03001 -0.04790 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 -0.04790 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 -0.20945 0.00000
|
|
47 18F+1 0.26554 0.12826 0.00000 0.00000 0.79593
|
|
48 18F-1 0.00000 0.00000 0.12826 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 -0.34282 -0.16559 0.00000 0.00000 0.61652
|
|
52 18F-3 0.00000 0.00000 0.16559 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 -1.58646 0.00000
|
|
54 19F+1 0.57885 0.97150 0.00000 0.00000 -0.64993
|
|
55 19F-1 0.00000 0.00000 0.97150 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 -0.74729 -1.25421 0.00000 0.00000 -0.50343
|
|
59 19F-3 0.00000 0.00000 1.25421 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.23856 0.00000
|
|
61 20F+1 0.09781 -0.14609 0.00000 0.00000 0.46760
|
|
62 20F-1 0.00000 0.00000 -0.14609 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 -0.12627 0.18860 0.00000 0.00000 0.36220
|
|
66 20F-3 0.00000 0.00000 -0.18860 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.36528 0.00000 0.00000
|
|
69 21G-1 0.56621 -0.36528 0.00000 0.00000 1.22388
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 1.03317 0.00000
|
|
72 21G+3 0.00000 0.00000 -0.96644 0.00000 0.00000
|
|
73 21G-3 -1.49804 0.96644 0.00000 0.00000 0.46258
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.17953 0.00000 0.00000
|
|
78 22G-1 -0.17277 0.17953 0.00000 0.00000 -0.88378
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 -0.50778 0.00000
|
|
81 22G+3 0.00000 0.00000 0.47498 0.00000 0.00000
|
|
82 22G-3 0.45710 -0.47498 0.00000 0.00000 -0.33404
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 -0.33642 0.00000
|
|
86 23H+1 0.01439 -0.50000 0.00000 0.00000 0.12641
|
|
87 23H-1 0.00000 0.00000 -0.50000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 -0.56105 -0.29226 0.00000 0.00000 -0.05852
|
|
91 23H-3 0.00000 0.00000 0.29226 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 -0.58854 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.26481 -0.35234 0.00000 0.00000 -0.13084
|
|
95 23H-5 0.00000 0.00000 -0.35234 0.00000 0.00000
|
|
96 2 H 1S -0.00341 -0.00272 -0.00272 -0.00272 0.00000
|
|
97 2S 0.01185 0.31312 0.31312 0.31312 0.00000
|
|
98 3S -0.25883 -2.37833 -2.37833 -2.37833 0.00000
|
|
99 4S 0.05737 -0.66068 -0.66068 -0.66068 0.00000
|
|
100 5S 0.08695 -0.29454 -0.29454 -0.29454 0.00000
|
|
101 6PX 0.00846 0.00215 -0.00306 -0.00306 0.00000
|
|
102 6PY 0.00231 -0.00306 0.00215 -0.00306 -0.00397
|
|
103 6PZ 0.00231 -0.00306 -0.00306 0.00215 0.00397
|
|
104 7PX -0.06220 -0.01743 0.00226 0.00226 0.00000
|
|
105 7PY -0.02382 0.00226 -0.01743 0.00226 0.02303
|
|
106 7PZ -0.02382 0.00226 0.00226 -0.01743 -0.02303
|
|
107 8PX 0.75779 0.55724 0.51566 0.51566 0.00000
|
|
108 8PY -0.04191 0.51566 0.55724 0.51566 -0.01595
|
|
109 8PZ -0.04191 0.51566 0.51566 0.55724 0.01595
|
|
110 9PX 0.78860 0.30867 0.17669 0.17669 0.00000
|
|
111 9PY -0.54863 0.17669 0.30867 0.17669 0.37689
|
|
112 9PZ -0.54863 0.17669 0.17669 0.30867 -0.37689
|
|
113 10D 0 -0.00437 0.01557 0.01557 -0.03113 -0.00317
|
|
114 10D+1 0.00519 0.00722 0.01640 0.00722 -0.01531
|
|
115 10D-1 -0.00143 0.01640 0.00722 0.00722 0.00000
|
|
116 10D+2 0.00757 -0.02696 0.02696 0.00000 -0.00183
|
|
117 10D-2 0.00519 0.00722 0.00722 0.01640 0.01531
|
|
118 11D 0 0.01692 -0.08770 -0.08770 0.17540 0.03068
|
|
119 11D+1 -0.03327 -0.05065 -0.10238 -0.05065 0.08389
|
|
120 11D-1 -0.00054 -0.10238 -0.05065 -0.05065 0.00000
|
|
121 11D+2 -0.02930 0.15190 -0.15190 0.00000 0.01771
|
|
122 11D-2 -0.03327 -0.05065 -0.05065 -0.10238 -0.08389
|
|
123 12D 0 0.32771 0.08257 0.08257 -0.16515 -0.12346
|
|
124 12D+1 -0.15106 -0.18841 -0.01865 -0.18841 0.09642
|
|
125 12D-1 0.35523 -0.01865 -0.18841 -0.18841 0.00000
|
|
126 12D+2 -0.56761 -0.14302 0.14302 0.00000 -0.07128
|
|
127 12D-2 -0.15106 -0.18841 -0.18841 -0.01865 -0.09642
|
|
128 13F 0 -0.02076 -0.01488 -0.01488 0.00053 -0.00856
|
|
129 13F+1 0.02257 -0.00033 -0.00216 0.02039 -0.00451
|
|
130 13F-1 0.01651 -0.00216 -0.00033 0.02039 0.02089
|
|
131 13F+2 -0.00480 0.01426 -0.01426 0.00000 0.03305
|
|
132 13F-2 -0.03562 -0.02969 -0.02969 -0.02969 0.00000
|
|
133 13F+3 -0.02914 0.00042 -0.02050 -0.00303 -0.00349
|
|
134 13F-3 0.01347 0.02050 -0.00042 0.00303 -0.02701
|
|
135 14F 0 0.12636 0.08663 0.08663 -0.03822 0.09076
|
|
136 14F+1 -0.17682 0.02341 0.03804 -0.14414 0.03782
|
|
137 14F-1 -0.13366 0.03804 0.02341 -0.14414 -0.14755
|
|
138 14F+2 0.07119 -0.11522 0.11522 0.00000 -0.25693
|
|
139 14F-2 0.28935 0.26470 0.26470 0.26470 0.00000
|
|
140 14F+3 0.22828 -0.03022 0.13905 -0.00207 0.02929
|
|
141 14F-3 -0.05630 -0.13905 0.03022 0.00207 0.22909
|
|
142 15G 0 0.00079 0.00341 0.00341 0.00213 -0.00062
|
|
143 15G+1 0.00309 0.00275 0.00168 -0.00171 -0.00481
|
|
144 15G-1 0.00118 0.00168 0.00275 -0.00171 -0.00505
|
|
145 15G+2 0.00109 0.00115 -0.00115 0.00000 0.00056
|
|
146 15G-2 0.00136 -0.00148 -0.00148 -0.00475 -0.00327
|
|
147 15G+3 -0.00262 0.00054 0.00444 0.00222 -0.00168
|
|
148 15G-3 -0.00311 -0.00444 -0.00054 -0.00222 -0.00191
|
|
149 15G+4 -0.00015 0.00201 0.00201 0.00353 0.00074
|
|
150 15G-4 -0.00381 -0.00238 0.00238 0.00000 -0.00391
|
|
151 3 H 1S 0.00341 0.00272 0.00272 -0.00272 0.00000
|
|
152 2S -0.01185 -0.31312 -0.31312 0.31312 0.00000
|
|
153 3S 0.25883 2.37833 2.37833 -2.37833 0.00000
|
|
154 4S -0.05737 0.66068 0.66068 -0.66068 0.00000
|
|
155 5S -0.08695 0.29454 0.29454 -0.29454 0.00000
|
|
156 6PX 0.00846 0.00215 -0.00306 0.00306 0.00000
|
|
157 6PY 0.00231 -0.00306 0.00215 0.00306 -0.00397
|
|
158 6PZ -0.00231 0.00306 0.00306 0.00215 -0.00397
|
|
159 7PX -0.06220 -0.01743 0.00226 -0.00226 0.00000
|
|
160 7PY -0.02382 0.00226 -0.01743 -0.00226 0.02303
|
|
161 7PZ 0.02382 -0.00226 -0.00226 -0.01743 0.02303
|
|
162 8PX 0.75779 0.55724 0.51566 -0.51566 0.00000
|
|
163 8PY -0.04191 0.51566 0.55724 -0.51566 -0.01595
|
|
164 8PZ 0.04191 -0.51566 -0.51566 0.55724 -0.01595
|
|
165 9PX 0.78860 0.30867 0.17669 -0.17669 0.00000
|
|
166 9PY -0.54863 0.17669 0.30867 -0.17669 0.37689
|
|
167 9PZ 0.54863 -0.17669 -0.17669 0.30867 0.37689
|
|
168 10D 0 0.00437 -0.01557 -0.01557 -0.03113 0.00317
|
|
169 10D+1 0.00519 0.00722 0.01640 -0.00722 -0.01531
|
|
170 10D-1 -0.00143 0.01640 0.00722 -0.00722 0.00000
|
|
171 10D+2 -0.00757 0.02696 -0.02696 0.00000 0.00183
|
|
172 10D-2 -0.00519 -0.00722 -0.00722 0.01640 -0.01531
|
|
173 11D 0 -0.01692 0.08770 0.08770 0.17540 -0.03068
|
|
174 11D+1 -0.03327 -0.05065 -0.10238 0.05065 0.08389
|
|
175 11D-1 -0.00054 -0.10238 -0.05065 0.05065 0.00000
|
|
176 11D+2 0.02930 -0.15190 0.15190 0.00000 -0.01771
|
|
177 11D-2 0.03327 0.05065 0.05065 -0.10238 0.08389
|
|
178 12D 0 -0.32771 -0.08257 -0.08257 -0.16515 0.12346
|
|
179 12D+1 -0.15106 -0.18841 -0.01865 0.18841 0.09642
|
|
180 12D-1 0.35523 -0.01865 -0.18841 0.18841 0.00000
|
|
181 12D+2 0.56761 0.14302 -0.14302 0.00000 0.07128
|
|
182 12D-2 0.15106 0.18841 0.18841 -0.01865 0.09642
|
|
183 13F 0 0.02076 0.01488 0.01488 0.00053 0.00856
|
|
184 13F+1 0.02257 -0.00033 -0.00216 -0.02039 -0.00451
|
|
185 13F-1 0.01651 -0.00216 -0.00033 -0.02039 0.02089
|
|
186 13F+2 0.00480 -0.01426 0.01426 0.00000 -0.03305
|
|
187 13F-2 0.03562 0.02969 0.02969 -0.02969 0.00000
|
|
188 13F+3 -0.02914 0.00042 -0.02050 0.00303 -0.00349
|
|
189 13F-3 0.01347 0.02050 -0.00042 -0.00303 -0.02701
|
|
190 14F 0 -0.12636 -0.08663 -0.08663 -0.03822 -0.09076
|
|
191 14F+1 -0.17682 0.02341 0.03804 0.14414 0.03782
|
|
192 14F-1 -0.13366 0.03804 0.02341 0.14414 -0.14755
|
|
193 14F+2 -0.07119 0.11522 -0.11522 0.00000 0.25693
|
|
194 14F-2 -0.28935 -0.26470 -0.26470 0.26470 0.00000
|
|
195 14F+3 0.22828 -0.03022 0.13905 0.00207 0.02929
|
|
196 14F-3 -0.05630 -0.13905 0.03022 -0.00207 0.22909
|
|
197 15G 0 -0.00079 -0.00341 -0.00341 0.00213 0.00062
|
|
198 15G+1 0.00309 0.00275 0.00168 0.00171 -0.00481
|
|
199 15G-1 0.00118 0.00168 0.00275 0.00171 -0.00505
|
|
200 15G+2 -0.00109 -0.00115 0.00115 0.00000 -0.00056
|
|
201 15G-2 -0.00136 0.00148 0.00148 -0.00475 0.00327
|
|
202 15G+3 -0.00262 0.00054 0.00444 -0.00222 -0.00168
|
|
203 15G-3 -0.00311 -0.00444 -0.00054 0.00222 -0.00191
|
|
204 15G+4 0.00015 -0.00201 -0.00201 0.00353 -0.00074
|
|
205 15G-4 0.00381 0.00238 -0.00238 0.00000 0.00391
|
|
206 4 H 1S 0.00341 0.00272 -0.00272 0.00272 0.00000
|
|
207 2S -0.01185 -0.31312 0.31312 -0.31312 0.00000
|
|
208 3S 0.25883 2.37833 -2.37833 2.37833 0.00000
|
|
209 4S -0.05737 0.66068 -0.66068 0.66068 0.00000
|
|
210 5S -0.08695 0.29454 -0.29454 0.29454 0.00000
|
|
211 6PX 0.00846 0.00215 0.00306 -0.00306 0.00000
|
|
212 6PY -0.00231 0.00306 0.00215 0.00306 0.00397
|
|
213 6PZ 0.00231 -0.00306 0.00306 0.00215 0.00397
|
|
214 7PX -0.06220 -0.01743 -0.00226 0.00226 0.00000
|
|
215 7PY 0.02382 -0.00226 -0.01743 -0.00226 -0.02303
|
|
216 7PZ -0.02382 0.00226 -0.00226 -0.01743 -0.02303
|
|
217 8PX 0.75779 0.55724 -0.51566 0.51566 0.00000
|
|
218 8PY 0.04191 -0.51566 0.55724 -0.51566 0.01595
|
|
219 8PZ -0.04191 0.51566 -0.51566 0.55724 0.01595
|
|
220 9PX 0.78860 0.30867 -0.17669 0.17669 0.00000
|
|
221 9PY 0.54863 -0.17669 0.30867 -0.17669 -0.37689
|
|
222 9PZ -0.54863 0.17669 -0.17669 0.30867 -0.37689
|
|
223 10D 0 0.00437 -0.01557 0.01557 0.03113 0.00317
|
|
224 10D+1 -0.00519 -0.00722 0.01640 -0.00722 0.01531
|
|
225 10D-1 -0.00143 0.01640 -0.00722 0.00722 0.00000
|
|
226 10D+2 -0.00757 0.02696 0.02696 0.00000 0.00183
|
|
227 10D-2 0.00519 0.00722 -0.00722 0.01640 0.01531
|
|
228 11D 0 -0.01692 0.08770 -0.08770 -0.17540 -0.03068
|
|
229 11D+1 0.03327 0.05065 -0.10238 0.05065 -0.08389
|
|
230 11D-1 -0.00054 -0.10238 0.05065 -0.05065 0.00000
|
|
231 11D+2 0.02930 -0.15190 -0.15190 0.00000 -0.01771
|
|
232 11D-2 -0.03327 -0.05065 0.05065 -0.10238 -0.08389
|
|
233 12D 0 -0.32771 -0.08257 0.08257 0.16515 0.12346
|
|
234 12D+1 0.15106 0.18841 -0.01865 0.18841 -0.09642
|
|
235 12D-1 0.35523 -0.01865 0.18841 -0.18841 0.00000
|
|
236 12D+2 0.56761 0.14302 0.14302 0.00000 0.07128
|
|
237 12D-2 -0.15106 -0.18841 0.18841 -0.01865 -0.09642
|
|
238 13F 0 -0.02076 -0.01488 0.01488 0.00053 -0.00856
|
|
239 13F+1 0.02257 -0.00033 0.00216 0.02039 -0.00451
|
|
240 13F-1 -0.01651 0.00216 -0.00033 -0.02039 -0.02089
|
|
241 13F+2 -0.00480 0.01426 0.01426 0.00000 0.03305
|
|
242 13F-2 0.03562 0.02969 -0.02969 0.02969 0.00000
|
|
243 13F+3 -0.02914 0.00042 0.02050 -0.00303 -0.00349
|
|
244 13F-3 -0.01347 -0.02050 -0.00042 -0.00303 0.02701
|
|
245 14F 0 0.12636 0.08663 -0.08663 -0.03822 0.09076
|
|
246 14F+1 -0.17682 0.02341 -0.03804 -0.14414 0.03782
|
|
247 14F-1 0.13366 -0.03804 0.02341 0.14414 0.14755
|
|
248 14F+2 0.07119 -0.11522 -0.11522 0.00000 -0.25693
|
|
249 14F-2 -0.28935 -0.26470 0.26470 -0.26470 0.00000
|
|
250 14F+3 0.22828 -0.03022 -0.13905 -0.00207 0.02929
|
|
251 14F-3 0.05630 0.13905 0.03022 -0.00207 -0.22909
|
|
252 15G 0 -0.00079 -0.00341 0.00341 -0.00213 0.00062
|
|
253 15G+1 -0.00309 -0.00275 0.00168 0.00171 0.00481
|
|
254 15G-1 0.00118 0.00168 -0.00275 -0.00171 -0.00505
|
|
255 15G+2 -0.00109 -0.00115 -0.00115 0.00000 -0.00056
|
|
256 15G-2 0.00136 -0.00148 0.00148 -0.00475 -0.00327
|
|
257 15G+3 0.00262 -0.00054 0.00444 -0.00222 0.00168
|
|
258 15G-3 -0.00311 -0.00444 0.00054 -0.00222 -0.00191
|
|
259 15G+4 0.00015 -0.00201 0.00201 -0.00353 -0.00074
|
|
260 15G-4 -0.00381 -0.00238 -0.00238 0.00000 -0.00391
|
|
261 5 H 1S -0.00341 -0.00272 0.00272 0.00272 0.00000
|
|
262 2S 0.01185 0.31312 -0.31312 -0.31312 0.00000
|
|
263 3S -0.25883 -2.37833 2.37833 2.37833 0.00000
|
|
264 4S 0.05737 -0.66068 0.66068 0.66068 0.00000
|
|
265 5S 0.08695 -0.29454 0.29454 0.29454 0.00000
|
|
266 6PX 0.00846 0.00215 0.00306 0.00306 0.00000
|
|
267 6PY -0.00231 0.00306 0.00215 -0.00306 0.00397
|
|
268 6PZ -0.00231 0.00306 -0.00306 0.00215 -0.00397
|
|
269 7PX -0.06220 -0.01743 -0.00226 -0.00226 0.00000
|
|
270 7PY 0.02382 -0.00226 -0.01743 0.00226 -0.02303
|
|
271 7PZ 0.02382 -0.00226 0.00226 -0.01743 0.02303
|
|
272 8PX 0.75779 0.55724 -0.51566 -0.51566 0.00000
|
|
273 8PY 0.04191 -0.51566 0.55724 0.51566 0.01595
|
|
274 8PZ 0.04191 -0.51566 0.51566 0.55724 -0.01595
|
|
275 9PX 0.78860 0.30867 -0.17669 -0.17669 0.00000
|
|
276 9PY 0.54863 -0.17669 0.30867 0.17669 -0.37689
|
|
277 9PZ 0.54863 -0.17669 0.17669 0.30867 0.37689
|
|
278 10D 0 -0.00437 0.01557 -0.01557 0.03113 -0.00317
|
|
279 10D+1 -0.00519 -0.00722 0.01640 0.00722 0.01531
|
|
280 10D-1 -0.00143 0.01640 -0.00722 -0.00722 0.00000
|
|
281 10D+2 0.00757 -0.02696 -0.02696 0.00000 -0.00183
|
|
282 10D-2 -0.00519 -0.00722 0.00722 0.01640 -0.01531
|
|
283 11D 0 0.01692 -0.08770 0.08770 -0.17540 0.03068
|
|
284 11D+1 0.03327 0.05065 -0.10238 -0.05065 -0.08389
|
|
285 11D-1 -0.00054 -0.10238 0.05065 0.05065 0.00000
|
|
286 11D+2 -0.02930 0.15190 0.15190 0.00000 0.01771
|
|
287 11D-2 0.03327 0.05065 -0.05065 -0.10238 0.08389
|
|
288 12D 0 0.32771 0.08257 -0.08257 0.16515 -0.12346
|
|
289 12D+1 0.15106 0.18841 -0.01865 -0.18841 -0.09642
|
|
290 12D-1 0.35523 -0.01865 0.18841 0.18841 0.00000
|
|
291 12D+2 -0.56761 -0.14302 -0.14302 0.00000 -0.07128
|
|
292 12D-2 0.15106 0.18841 -0.18841 -0.01865 0.09642
|
|
293 13F 0 0.02076 0.01488 -0.01488 0.00053 0.00856
|
|
294 13F+1 0.02257 -0.00033 0.00216 -0.02039 -0.00451
|
|
295 13F-1 -0.01651 0.00216 -0.00033 0.02039 -0.02089
|
|
296 13F+2 0.00480 -0.01426 -0.01426 0.00000 -0.03305
|
|
297 13F-2 -0.03562 -0.02969 0.02969 0.02969 0.00000
|
|
298 13F+3 -0.02914 0.00042 0.02050 0.00303 -0.00349
|
|
299 13F-3 -0.01347 -0.02050 -0.00042 0.00303 0.02701
|
|
300 14F 0 -0.12636 -0.08663 0.08663 -0.03822 -0.09076
|
|
301 14F+1 -0.17682 0.02341 -0.03804 0.14414 0.03782
|
|
302 14F-1 0.13366 -0.03804 0.02341 -0.14414 0.14755
|
|
303 14F+2 -0.07119 0.11522 0.11522 0.00000 0.25693
|
|
304 14F-2 0.28935 0.26470 -0.26470 -0.26470 0.00000
|
|
305 14F+3 0.22828 -0.03022 -0.13905 0.00207 0.02929
|
|
306 14F-3 0.05630 0.13905 0.03022 0.00207 -0.22909
|
|
307 15G 0 0.00079 0.00341 -0.00341 -0.00213 -0.00062
|
|
308 15G+1 -0.00309 -0.00275 0.00168 -0.00171 0.00481
|
|
309 15G-1 0.00118 0.00168 -0.00275 0.00171 -0.00505
|
|
310 15G+2 0.00109 0.00115 0.00115 0.00000 0.00056
|
|
311 15G-2 -0.00136 0.00148 -0.00148 -0.00475 0.00327
|
|
312 15G+3 0.00262 -0.00054 0.00444 0.00222 0.00168
|
|
313 15G-3 -0.00311 -0.00444 0.00054 0.00222 -0.00191
|
|
314 15G+4 -0.00015 0.00201 -0.00201 -0.00353 0.00074
|
|
315 15G-4 0.00381 0.00238 0.00238 0.00000 0.00391
|
|
136 137 138 139 140
|
|
(T1)--V (T1)--V (A1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 4.09555 4.09555 4.25403 4.29788 4.29788
|
|
1 1 Si 1S 0.00000 0.00000 0.01161 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.01135 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.16204 0.00000 0.00000
|
|
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|
267 6PY -0.00397 0.00000 0.01089 0.00000 0.00465
|
|
268 6PZ 0.00000 0.00397 0.01089 -0.00465 0.00000
|
|
269 7PX 0.02303 -0.02303 0.08616 0.02226 -0.02226
|
|
270 7PY 0.02303 0.00000 -0.08616 0.00000 -0.02226
|
|
271 7PZ 0.00000 -0.02303 -0.08616 0.02226 0.00000
|
|
272 8PX -0.01595 0.01595 -0.09373 -0.29343 0.29343
|
|
273 8PY -0.01595 0.00000 0.09373 0.00000 0.29343
|
|
274 8PZ 0.00000 0.01595 0.09373 -0.29343 0.00000
|
|
275 9PX 0.37689 -0.37689 1.17516 -0.26193 0.26193
|
|
276 9PY 0.37689 0.00000 -1.17516 0.00000 0.26193
|
|
277 9PZ 0.00000 -0.37689 -1.17516 -0.26193 0.00000
|
|
278 10D 0 0.00000 0.00317 0.00000 -0.02544 0.00000
|
|
279 10D+1 -0.01531 0.00000 0.01131 0.00000 -0.00351
|
|
280 10D-1 -0.01531 0.01531 -0.01131 0.00351 -0.00351
|
|
281 10D+2 0.00366 -0.00183 0.00000 0.01469 -0.02937
|
|
282 10D-2 0.00000 0.01531 0.01131 0.00351 0.00000
|
|
283 11D 0 0.00000 -0.03068 0.00000 0.15941 0.00000
|
|
284 11D+1 0.08389 0.00000 -0.06002 0.00000 0.01413
|
|
285 11D-1 0.08389 -0.08389 0.06002 -0.01413 0.01413
|
|
286 11D+2 -0.03543 0.01771 0.00000 -0.09204 0.18408
|
|
287 11D-2 0.00000 -0.08389 -0.06002 -0.01413 0.00000
|
|
288 12D 0 0.00000 0.12346 0.00000 -0.40318 0.00000
|
|
289 12D+1 0.09642 0.00000 0.18395 0.00000 0.11546
|
|
290 12D-1 0.09642 -0.09642 -0.18395 -0.11546 0.11546
|
|
291 12D+2 0.14256 -0.07128 0.00000 0.23278 -0.46556
|
|
292 12D-2 0.00000 -0.09642 0.18395 -0.11546 0.00000
|
|
293 13F 0 0.00000 -0.00856 -0.00889 -0.00595 0.00000
|
|
294 13F+1 -0.03137 -0.02089 -0.00544 -0.02176 -0.02904
|
|
295 13F-1 -0.03137 -0.00451 0.00544 -0.02424 -0.02904
|
|
296 13F+2 -0.00571 -0.03305 0.00000 -0.03213 -0.03066
|
|
297 13F-2 0.00000 0.00000 0.02194 0.00000 0.00000
|
|
298 13F+3 -0.01347 -0.02701 0.00703 -0.02438 -0.01497
|
|
299 13F-3 0.01347 0.00349 0.00703 0.01878 0.01497
|
|
300 14F 0 0.00000 0.09076 0.04528 0.03698 0.00000
|
|
301 14F+1 0.25870 0.14755 0.02773 0.17547 0.22076
|
|
302 14F-1 0.25870 0.03782 -0.02773 0.18234 0.22076
|
|
303 14F+2 0.04784 0.25693 0.00000 0.25060 0.23064
|
|
304 14F-2 0.00000 0.00000 -0.20815 0.00000 0.00000
|
|
305 14F+3 0.08559 0.22909 -0.03580 0.18269 0.12422
|
|
306 14F-3 -0.08559 -0.02929 -0.03580 -0.14124 -0.12422
|
|
307 15G 0 0.00000 0.00062 -0.00432 -0.00156 0.00000
|
|
308 15G+1 0.00250 -0.00505 -0.00011 0.00430 -0.00515
|
|
309 15G-1 0.00250 0.00481 0.00011 -0.00613 -0.00515
|
|
310 15G+2 -0.00112 0.00056 0.00000 -0.00140 0.00280
|
|
311 15G-2 0.00000 -0.00327 0.00031 0.00139 0.00000
|
|
312 15G+3 -0.00444 0.00191 -0.00029 -0.00163 0.00343
|
|
313 15G-3 0.00444 -0.00168 -0.00029 -0.00083 -0.00343
|
|
314 15G+4 0.00000 -0.00074 -0.00365 0.00185 0.00000
|
|
315 15G-4 -0.00540 0.00391 0.00000 -0.00603 0.00460
|
|
141 142 143 144 145
|
|
(T1)--V (T2)--V (T2)--V (T2)--V (A1)--V
|
|
Eigenvalues -- 4.29788 4.31143 4.31143 4.31143 4.41284
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.03689
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.02765
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.29575
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.99414
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -12.82396
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 21.23967
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 -1.45438
|
|
8 8PX 0.00000 0.00000 -0.04135 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 -0.04135 0.00000
|
|
10 8PZ 0.00000 -0.04135 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.12513 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.12513 0.00000
|
|
13 9PZ 0.00000 0.12513 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.41799 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.41799 0.00000
|
|
16 10PZ 0.00000 0.41799 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.48688 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.48688 0.00000
|
|
19 11PZ 0.00000 0.48688 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 3.48797 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 3.48797 0.00000
|
|
22 12PZ 0.00000 3.48797 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.42473 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.42473 0.00000
|
|
25 13PZ 0.00000 0.42473 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 1.63341 0.00000
|
|
28 14D-1 0.00000 0.00000 1.63341 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 1.63341 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.96544 0.00000
|
|
33 15D-1 0.00000 0.00000 -0.96544 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 -0.96544 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.33582 0.00000
|
|
38 16D-1 0.00000 0.00000 0.33582 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.33582 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.03604 0.00000
|
|
43 17D-1 0.00000 0.00000 0.03604 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.03604 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 -0.80232 0.00000 0.00000 0.00000
|
|
47 18F+1 0.06558 0.00000 0.49132 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.49132 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 2.36695
|
|
51 18F+3 0.05080 0.00000 -0.63429 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.63429 0.00000
|
|
53 19F 0 0.00000 1.67136 0.00000 0.00000 0.00000
|
|
54 19F+1 1.15514 0.00000 -1.02349 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 -1.02349 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 5.04609
|
|
58 19F+3 0.89477 0.00000 1.32132 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -1.32132 0.00000
|
|
60 20F 0 0.00000 -0.17635 0.00000 0.00000 0.00000
|
|
61 20F+1 -0.35279 0.00000 0.10799 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.10799 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 -1.75050
|
|
65 20F+3 -0.27327 0.00000 -0.13942 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.13942 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 -2.38920
|
|
68 21G+1 0.00000 0.00000 0.00000 0.11326 0.00000
|
|
69 21G-1 0.33915 0.00000 0.11326 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 -0.32034 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.29965 0.00000
|
|
73 21G-3 0.12819 0.00000 -0.29965 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 -2.01924
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.69080
|
|
77 22G+1 0.00000 0.00000 0.00000 0.04362 0.00000
|
|
78 22G-1 0.57060 0.00000 0.04362 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 -0.12336 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.11539 0.00000
|
|
82 22G-3 0.21567 0.00000 -0.11539 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.58383
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.19343 0.00000 0.00000 0.00000
|
|
86 23H+1 -0.40256 0.00000 0.36239 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.36239 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.18635 0.00000 0.73446 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.73446 0.00000
|
|
92 23H+4 0.00000 0.79612 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.41669 0.00000 0.02164 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.02164 0.00000
|
|
96 2 H 1S 0.00000 -0.00115 -0.00115 -0.00115 0.00142
|
|
97 2S 0.00000 0.58222 0.58222 0.58222 0.04982
|
|
98 3S 0.00000 0.51507 0.51507 0.51507 -4.27143
|
|
99 4S 0.00000 -2.91578 -2.91578 -2.91578 -2.03659
|
|
100 5S 0.00000 -0.30258 -0.30258 -0.30258 0.36493
|
|
101 6PX 0.00000 -0.00971 -0.00844 -0.00971 -0.00590
|
|
102 6PY 0.00465 -0.00971 -0.00971 -0.00844 -0.00590
|
|
103 6PZ -0.00465 -0.00844 -0.00971 -0.00971 -0.00590
|
|
104 7PX 0.00000 0.08454 0.08041 0.08454 0.03316
|
|
105 7PY -0.02226 0.08454 0.08454 0.08041 0.03316
|
|
106 7PZ 0.02226 0.08041 0.08454 0.08454 0.03316
|
|
107 8PX 0.00000 -0.26363 -0.58459 -0.26363 0.43455
|
|
108 8PY 0.29343 -0.26363 -0.26363 -0.58459 0.43455
|
|
109 8PZ -0.29343 -0.58459 -0.26363 -0.26363 0.43455
|
|
110 9PX 0.00000 0.84392 0.76874 0.84392 0.02201
|
|
111 9PY 0.26193 0.84392 0.84392 0.76874 0.02201
|
|
112 9PZ -0.26193 0.76874 0.84392 0.84392 0.02201
|
|
113 10D 0 0.02544 0.01008 -0.00504 -0.00504 0.00000
|
|
114 10D+1 -0.00351 -0.02404 -0.02404 0.01239 0.01366
|
|
115 10D-1 0.00000 -0.02404 0.01239 -0.02404 0.01366
|
|
116 10D+2 0.01469 0.00000 0.00873 -0.00873 0.00000
|
|
117 10D-2 0.00351 0.01239 -0.02404 -0.02404 0.01366
|
|
118 11D 0 -0.15941 -0.06435 0.03217 0.03217 0.00000
|
|
119 11D+1 0.01413 0.14849 0.14849 -0.05329 -0.12043
|
|
120 11D-1 0.00000 0.14849 -0.05329 0.14849 -0.12043
|
|
121 11D+2 -0.09204 0.00000 -0.05573 0.05573 0.00000
|
|
122 11D-2 -0.01413 -0.05329 0.14849 0.14849 -0.12043
|
|
123 12D 0 0.40318 0.24851 -0.12425 -0.12425 0.00000
|
|
124 12D+1 0.11546 -0.12149 -0.12149 -0.28789 0.36801
|
|
125 12D-1 0.00000 -0.12149 -0.28789 -0.12149 0.36801
|
|
126 12D+2 0.23278 0.00000 0.21521 -0.21521 0.00000
|
|
127 12D-2 -0.11546 -0.28789 -0.12149 -0.12149 0.36801
|
|
128 13F 0 -0.00595 -0.03022 0.00627 0.00627 -0.02747
|
|
129 13F+1 -0.02424 0.01136 0.01851 -0.01904 0.01682
|
|
130 13F-1 0.02176 0.01136 -0.01904 0.01851 0.01682
|
|
131 13F+2 0.03213 0.00000 0.01923 -0.01923 0.00000
|
|
132 13F-2 0.00000 -0.01169 -0.01169 -0.01169 -0.03224
|
|
133 13F+3 -0.01878 0.01673 -0.02389 -0.00682 -0.02172
|
|
134 13F-3 -0.02438 -0.01673 0.00682 0.02389 0.02172
|
|
135 14F 0 0.03698 0.25731 -0.02102 -0.02102 0.23670
|
|
136 14F+1 0.18234 -0.13308 -0.15757 0.15882 -0.14495
|
|
137 14F-1 -0.17547 -0.13308 0.15882 -0.15757 -0.14495
|
|
138 14F+2 -0.25060 0.00000 -0.18462 0.18462 0.00000
|
|
139 14F-2 0.00000 0.04183 0.04183 0.04183 0.24639
|
|
140 14F+3 0.14124 -0.12967 0.20342 0.09644 0.18712
|
|
141 14F-3 0.18269 0.12967 -0.09644 -0.20342 -0.18712
|
|
142 15G 0 0.00156 0.00059 -0.00225 -0.00225 -0.00464
|
|
143 15G+1 0.00613 0.00354 -0.00413 -0.00118 -0.00196
|
|
144 15G-1 0.00430 0.00354 -0.00118 -0.00413 -0.00196
|
|
145 15G+2 -0.00140 0.00000 -0.00254 0.00254 0.00000
|
|
146 15G-2 0.00139 0.00335 0.00084 0.00084 0.00553
|
|
147 15G+3 -0.00083 -0.00224 0.00067 -0.00313 -0.00517
|
|
148 15G-3 0.00163 0.00224 0.00313 -0.00067 0.00517
|
|
149 15G+4 -0.00185 -0.00334 0.00002 0.00002 -0.00392
|
|
150 15G-4 0.00603 0.00000 0.00410 -0.00410 0.00000
|
|
151 3 H 1S 0.00000 -0.00115 0.00115 0.00115 0.00142
|
|
152 2S 0.00000 0.58222 -0.58222 -0.58222 0.04982
|
|
153 3S 0.00000 0.51507 -0.51507 -0.51507 -4.27143
|
|
154 4S 0.00000 -2.91578 2.91578 2.91578 -2.03659
|
|
155 5S 0.00000 -0.30258 0.30258 0.30258 0.36493
|
|
156 6PX 0.00000 0.00971 -0.00844 -0.00971 0.00590
|
|
157 6PY 0.00465 0.00971 -0.00971 -0.00844 0.00590
|
|
158 6PZ 0.00465 -0.00844 0.00971 0.00971 -0.00590
|
|
159 7PX 0.00000 -0.08454 0.08041 0.08454 -0.03316
|
|
160 7PY -0.02226 -0.08454 0.08454 0.08041 -0.03316
|
|
161 7PZ -0.02226 0.08041 -0.08454 -0.08454 0.03316
|
|
162 8PX 0.00000 0.26363 -0.58459 -0.26363 -0.43455
|
|
163 8PY 0.29343 0.26363 -0.26363 -0.58459 -0.43455
|
|
164 8PZ 0.29343 -0.58459 0.26363 0.26363 0.43455
|
|
165 9PX 0.00000 -0.84392 0.76874 0.84392 -0.02201
|
|
166 9PY 0.26193 -0.84392 0.84392 0.76874 -0.02201
|
|
167 9PZ 0.26193 0.76874 -0.84392 -0.84392 0.02201
|
|
168 10D 0 -0.02544 0.01008 0.00504 0.00504 0.00000
|
|
169 10D+1 -0.00351 0.02404 -0.02404 0.01239 -0.01366
|
|
170 10D-1 0.00000 0.02404 0.01239 -0.02404 -0.01366
|
|
171 10D+2 -0.01469 0.00000 -0.00873 0.00873 0.00000
|
|
172 10D-2 -0.00351 0.01239 0.02404 0.02404 0.01366
|
|
173 11D 0 0.15941 -0.06435 -0.03217 -0.03217 0.00000
|
|
174 11D+1 0.01413 -0.14849 0.14849 -0.05329 0.12043
|
|
175 11D-1 0.00000 -0.14849 -0.05329 0.14849 0.12043
|
|
176 11D+2 0.09204 0.00000 0.05573 -0.05573 0.00000
|
|
177 11D-2 0.01413 -0.05329 -0.14849 -0.14849 -0.12043
|
|
178 12D 0 -0.40318 0.24851 0.12425 0.12425 0.00000
|
|
179 12D+1 0.11546 0.12149 -0.12149 -0.28789 -0.36801
|
|
180 12D-1 0.00000 0.12149 -0.28789 -0.12149 -0.36801
|
|
181 12D+2 -0.23278 0.00000 -0.21521 0.21521 0.00000
|
|
182 12D-2 0.11546 -0.28789 0.12149 0.12149 0.36801
|
|
183 13F 0 0.00595 -0.03022 -0.00627 -0.00627 -0.02747
|
|
184 13F+1 -0.02424 -0.01136 0.01851 -0.01904 -0.01682
|
|
185 13F-1 0.02176 -0.01136 -0.01904 0.01851 -0.01682
|
|
186 13F+2 -0.03213 0.00000 -0.01923 0.01923 0.00000
|
|
187 13F-2 0.00000 -0.01169 0.01169 0.01169 -0.03224
|
|
188 13F+3 -0.01878 -0.01673 -0.02389 -0.00682 0.02172
|
|
189 13F-3 -0.02438 0.01673 0.00682 0.02389 -0.02172
|
|
190 14F 0 -0.03698 0.25731 0.02102 0.02102 0.23670
|
|
191 14F+1 0.18234 0.13308 -0.15757 0.15882 0.14495
|
|
192 14F-1 -0.17547 0.13308 0.15882 -0.15757 0.14495
|
|
193 14F+2 0.25060 0.00000 0.18462 -0.18462 0.00000
|
|
194 14F-2 0.00000 0.04183 -0.04183 -0.04183 0.24639
|
|
195 14F+3 0.14124 0.12967 0.20342 0.09644 -0.18712
|
|
196 14F-3 0.18269 -0.12967 -0.09644 -0.20342 0.18712
|
|
197 15G 0 -0.00156 0.00059 0.00225 0.00225 -0.00464
|
|
198 15G+1 0.00613 -0.00354 -0.00413 -0.00118 0.00196
|
|
199 15G-1 0.00430 -0.00354 -0.00118 -0.00413 0.00196
|
|
200 15G+2 0.00140 0.00000 0.00254 -0.00254 0.00000
|
|
201 15G-2 -0.00139 0.00335 -0.00084 -0.00084 0.00553
|
|
202 15G+3 -0.00083 0.00224 0.00067 -0.00313 0.00517
|
|
203 15G-3 0.00163 -0.00224 0.00313 -0.00067 -0.00517
|
|
204 15G+4 0.00185 -0.00334 -0.00002 -0.00002 -0.00392
|
|
205 15G-4 -0.00603 0.00000 -0.00410 0.00410 0.00000
|
|
206 4 H 1S 0.00000 0.00115 0.00115 -0.00115 0.00142
|
|
207 2S 0.00000 -0.58222 -0.58222 0.58222 0.04982
|
|
208 3S 0.00000 -0.51507 -0.51507 0.51507 -4.27143
|
|
209 4S 0.00000 2.91578 2.91578 -2.91578 -2.03659
|
|
210 5S 0.00000 0.30258 0.30258 -0.30258 0.36493
|
|
211 6PX 0.00000 -0.00971 -0.00844 0.00971 0.00590
|
|
212 6PY -0.00465 0.00971 0.00971 -0.00844 -0.00590
|
|
213 6PZ -0.00465 -0.00844 -0.00971 0.00971 0.00590
|
|
214 7PX 0.00000 0.08454 0.08041 -0.08454 -0.03316
|
|
215 7PY 0.02226 -0.08454 -0.08454 0.08041 0.03316
|
|
216 7PZ 0.02226 0.08041 0.08454 -0.08454 -0.03316
|
|
217 8PX 0.00000 -0.26363 -0.58459 0.26363 -0.43455
|
|
218 8PY -0.29343 0.26363 0.26363 -0.58459 0.43455
|
|
219 8PZ -0.29343 -0.58459 -0.26363 0.26363 -0.43455
|
|
220 9PX 0.00000 0.84392 0.76874 -0.84392 -0.02201
|
|
221 9PY -0.26193 -0.84392 -0.84392 0.76874 0.02201
|
|
222 9PZ -0.26193 0.76874 0.84392 -0.84392 -0.02201
|
|
223 10D 0 -0.02544 -0.01008 0.00504 -0.00504 0.00000
|
|
224 10D+1 0.00351 0.02404 0.02404 0.01239 0.01366
|
|
225 10D-1 0.00000 -0.02404 0.01239 0.02404 -0.01366
|
|
226 10D+2 -0.01469 0.00000 -0.00873 -0.00873 0.00000
|
|
227 10D-2 0.00351 0.01239 -0.02404 0.02404 -0.01366
|
|
228 11D 0 0.15941 0.06435 -0.03217 0.03217 0.00000
|
|
229 11D+1 -0.01413 -0.14849 -0.14849 -0.05329 -0.12043
|
|
230 11D-1 0.00000 0.14849 -0.05329 -0.14849 0.12043
|
|
231 11D+2 0.09204 0.00000 0.05573 0.05573 0.00000
|
|
232 11D-2 -0.01413 -0.05329 0.14849 -0.14849 0.12043
|
|
233 12D 0 -0.40318 -0.24851 0.12425 -0.12425 0.00000
|
|
234 12D+1 -0.11546 0.12149 0.12149 -0.28789 0.36801
|
|
235 12D-1 0.00000 -0.12149 -0.28789 0.12149 -0.36801
|
|
236 12D+2 -0.23278 0.00000 -0.21521 -0.21521 0.00000
|
|
237 12D-2 -0.11546 -0.28789 -0.12149 0.12149 -0.36801
|
|
238 13F 0 -0.00595 -0.03022 0.00627 -0.00627 0.02747
|
|
239 13F+1 -0.02424 0.01136 0.01851 0.01904 -0.01682
|
|
240 13F-1 -0.02176 -0.01136 0.01904 0.01851 0.01682
|
|
241 13F+2 0.03213 0.00000 0.01923 0.01923 0.00000
|
|
242 13F-2 0.00000 0.01169 0.01169 -0.01169 -0.03224
|
|
243 13F+3 -0.01878 0.01673 -0.02389 0.00682 0.02172
|
|
244 13F-3 0.02438 0.01673 -0.00682 0.02389 0.02172
|
|
245 14F 0 0.03698 0.25731 -0.02102 0.02102 -0.23670
|
|
246 14F+1 0.18234 -0.13308 -0.15757 -0.15882 0.14495
|
|
247 14F-1 0.17547 0.13308 -0.15882 -0.15757 -0.14495
|
|
248 14F+2 -0.25060 0.00000 -0.18462 -0.18462 0.00000
|
|
249 14F-2 0.00000 -0.04183 -0.04183 0.04183 0.24639
|
|
250 14F+3 0.14124 -0.12967 0.20342 -0.09644 -0.18712
|
|
251 14F-3 -0.18269 -0.12967 0.09644 -0.20342 -0.18712
|
|
252 15G 0 -0.00156 -0.00059 0.00225 -0.00225 -0.00464
|
|
253 15G+1 -0.00613 -0.00354 0.00413 -0.00118 -0.00196
|
|
254 15G-1 0.00430 0.00354 -0.00118 0.00413 0.00196
|
|
255 15G+2 0.00140 0.00000 0.00254 0.00254 0.00000
|
|
256 15G-2 0.00139 0.00335 0.00084 -0.00084 -0.00553
|
|
257 15G+3 0.00083 0.00224 -0.00067 -0.00313 -0.00517
|
|
258 15G-3 0.00163 0.00224 0.00313 0.00067 -0.00517
|
|
259 15G+4 0.00185 0.00334 -0.00002 0.00002 -0.00392
|
|
260 15G-4 0.00603 0.00000 0.00410 0.00410 0.00000
|
|
261 5 H 1S 0.00000 0.00115 -0.00115 0.00115 0.00142
|
|
262 2S 0.00000 -0.58222 0.58222 -0.58222 0.04982
|
|
263 3S 0.00000 -0.51507 0.51507 -0.51507 -4.27143
|
|
264 4S 0.00000 2.91578 -2.91578 2.91578 -2.03659
|
|
265 5S 0.00000 0.30258 -0.30258 0.30258 0.36493
|
|
266 6PX 0.00000 0.00971 -0.00844 0.00971 -0.00590
|
|
267 6PY -0.00465 -0.00971 0.00971 -0.00844 0.00590
|
|
268 6PZ 0.00465 -0.00844 0.00971 -0.00971 0.00590
|
|
269 7PX 0.00000 -0.08454 0.08041 -0.08454 0.03316
|
|
270 7PY 0.02226 0.08454 -0.08454 0.08041 -0.03316
|
|
271 7PZ -0.02226 0.08041 -0.08454 0.08454 -0.03316
|
|
272 8PX 0.00000 0.26363 -0.58459 0.26363 0.43455
|
|
273 8PY -0.29343 -0.26363 0.26363 -0.58459 -0.43455
|
|
274 8PZ 0.29343 -0.58459 0.26363 -0.26363 -0.43455
|
|
275 9PX 0.00000 -0.84392 0.76874 -0.84392 0.02201
|
|
276 9PY -0.26193 0.84392 -0.84392 0.76874 -0.02201
|
|
277 9PZ 0.26193 0.76874 -0.84392 0.84392 -0.02201
|
|
278 10D 0 0.02544 -0.01008 -0.00504 0.00504 0.00000
|
|
279 10D+1 0.00351 -0.02404 0.02404 0.01239 -0.01366
|
|
280 10D-1 0.00000 0.02404 0.01239 0.02404 0.01366
|
|
281 10D+2 0.01469 0.00000 0.00873 0.00873 0.00000
|
|
282 10D-2 -0.00351 0.01239 0.02404 -0.02404 -0.01366
|
|
283 11D 0 -0.15941 0.06435 0.03217 -0.03217 0.00000
|
|
284 11D+1 -0.01413 0.14849 -0.14849 -0.05329 0.12043
|
|
285 11D-1 0.00000 -0.14849 -0.05329 -0.14849 -0.12043
|
|
286 11D+2 -0.09204 0.00000 -0.05573 -0.05573 0.00000
|
|
287 11D-2 0.01413 -0.05329 -0.14849 0.14849 0.12043
|
|
288 12D 0 0.40318 -0.24851 -0.12425 0.12425 0.00000
|
|
289 12D+1 -0.11546 -0.12149 0.12149 -0.28789 -0.36801
|
|
290 12D-1 0.00000 0.12149 -0.28789 0.12149 0.36801
|
|
291 12D+2 0.23278 0.00000 0.21521 0.21521 0.00000
|
|
292 12D-2 0.11546 -0.28789 0.12149 -0.12149 -0.36801
|
|
293 13F 0 0.00595 -0.03022 -0.00627 0.00627 0.02747
|
|
294 13F+1 -0.02424 -0.01136 0.01851 0.01904 0.01682
|
|
295 13F-1 -0.02176 0.01136 0.01904 0.01851 -0.01682
|
|
296 13F+2 -0.03213 0.00000 -0.01923 -0.01923 0.00000
|
|
297 13F-2 0.00000 0.01169 -0.01169 0.01169 -0.03224
|
|
298 13F+3 -0.01878 -0.01673 -0.02389 0.00682 -0.02172
|
|
299 13F-3 0.02438 -0.01673 -0.00682 0.02389 -0.02172
|
|
300 14F 0 -0.03698 0.25731 0.02102 -0.02102 -0.23670
|
|
301 14F+1 0.18234 0.13308 -0.15757 -0.15882 -0.14495
|
|
302 14F-1 0.17547 -0.13308 -0.15882 -0.15757 0.14495
|
|
303 14F+2 0.25060 0.00000 0.18462 0.18462 0.00000
|
|
304 14F-2 0.00000 -0.04183 0.04183 -0.04183 0.24639
|
|
305 14F+3 0.14124 0.12967 0.20342 -0.09644 0.18712
|
|
306 14F-3 -0.18269 0.12967 0.09644 -0.20342 0.18712
|
|
307 15G 0 0.00156 -0.00059 -0.00225 0.00225 -0.00464
|
|
308 15G+1 -0.00613 0.00354 0.00413 -0.00118 0.00196
|
|
309 15G-1 0.00430 -0.00354 -0.00118 0.00413 -0.00196
|
|
310 15G+2 -0.00140 0.00000 -0.00254 -0.00254 0.00000
|
|
311 15G-2 -0.00139 0.00335 -0.00084 0.00084 -0.00553
|
|
312 15G+3 0.00083 -0.00224 -0.00067 -0.00313 0.00517
|
|
313 15G-3 0.00163 -0.00224 0.00313 0.00067 0.00517
|
|
314 15G+4 -0.00185 0.00334 0.00002 -0.00002 -0.00392
|
|
315 15G-4 -0.00603 0.00000 -0.00410 -0.00410 0.00000
|
|
146 147 148 149 150
|
|
(E)--V (E)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 4.42612 4.42612 4.48348 4.48348 4.48348
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.06154 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.06154
|
|
10 8PZ 0.00000 0.00000 0.00000 0.06154 0.00000
|
|
11 9PX 0.00000 0.00000 -0.37120 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.37120
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.37120 0.00000
|
|
14 10PX 0.00000 0.00000 -1.46618 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -1.46618
|
|
16 10PZ 0.00000 0.00000 0.00000 -1.46618 0.00000
|
|
17 11PX 0.00000 0.00000 2.01965 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 2.01965
|
|
19 11PZ 0.00000 0.00000 0.00000 2.01965 0.00000
|
|
20 12PX 0.00000 0.00000 3.36943 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 3.36943
|
|
22 12PZ 0.00000 0.00000 0.00000 3.36943 0.00000
|
|
23 13PX 0.00000 0.00000 -0.22030 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.22030
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.22030 0.00000
|
|
26 14D 0 0.31264 -0.28219 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.42614
|
|
28 14D-1 0.00000 0.00000 0.42614 0.00000 0.00000
|
|
29 14D+2 0.28219 0.31264 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.42614 0.00000
|
|
31 15D 0 1.07713 -0.97223 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 -1.66000
|
|
33 15D-1 0.00000 0.00000 -1.66000 0.00000 0.00000
|
|
34 15D+2 0.97223 1.07713 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 -1.66000 0.00000
|
|
36 16D 0 -0.30075 0.27145 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.29603
|
|
38 16D-1 0.00000 0.00000 0.29603 0.00000 0.00000
|
|
39 16D+2 -0.27145 -0.30075 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.29603 0.00000
|
|
41 17D 0 -0.21954 0.19816 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.02305
|
|
43 17D-1 0.00000 0.00000 0.02305 0.00000 0.00000
|
|
44 17D+2 -0.19816 -0.21954 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.02305 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 -0.23491 0.00000
|
|
47 18F+1 0.00000 0.00000 0.14385 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.14385
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 -0.18572 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.18572
|
|
53 19F 0 0.00000 0.00000 0.00000 1.39000 0.00000
|
|
54 19F+1 0.00000 0.00000 -0.85119 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.85119
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 1.09889 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 -1.09889
|
|
60 20F 0 0.00000 0.00000 0.00000 -0.16873 0.00000
|
|
61 20F+1 0.00000 0.00000 0.10332 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.10332
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 -0.13339 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.13339
|
|
67 21G 0 -0.34686 0.31308 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 -0.52787
|
|
69 21G-1 0.00000 0.00000 -0.52787 0.00000 0.00000
|
|
70 21G+2 0.48502 0.53735 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 1.49304 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 -1.39661
|
|
73 21G-3 0.00000 0.00000 1.39661 0.00000 0.00000
|
|
74 21G+4 0.41041 -0.37044 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.02814 -0.02540 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.07907
|
|
78 22G-1 0.00000 0.00000 -0.07907 0.00000 0.00000
|
|
79 22G+2 -0.03935 -0.04359 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.22366 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 -0.20921
|
|
82 22G-3 0.00000 0.00000 0.20921 0.00000 0.00000
|
|
83 22G+4 -0.03329 0.03005 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 -1.32126 0.00000
|
|
86 23H+1 0.00000 0.00000 -0.63951 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 -0.63951
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.58874 -0.53140 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.69111 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 -0.69111
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00025 0.00000
|
|
93 23H-4 0.53140 0.58874 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.92690 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 -0.92690
|
|
96 2 H 1S 0.00000 0.00000 0.00168 0.00168 0.00168
|
|
97 2S 0.00000 0.00000 -0.31333 -0.31333 -0.31333
|
|
98 3S 0.00000 0.00000 0.16497 0.16497 0.16497
|
|
99 4S 0.00000 0.00000 -1.18708 -1.18708 -1.18708
|
|
100 5S 0.00000 0.00000 0.18673 0.18673 0.18673
|
|
101 6PX -0.00488 -0.02282 -0.01213 0.01550 0.01550
|
|
102 6PY 0.02220 0.00718 0.01550 0.01550 -0.01213
|
|
103 6PZ -0.01732 0.01564 0.01550 -0.01213 0.01550
|
|
104 7PX 0.03096 0.14480 0.06098 -0.11146 -0.11146
|
|
105 7PY -0.14088 -0.04559 -0.11146 -0.11146 0.06098
|
|
106 7PZ 0.10992 -0.09921 -0.11146 0.06098 -0.11146
|
|
107 8PX -0.10696 -0.50024 -0.78088 0.48626 0.48626
|
|
108 8PY 0.48670 0.15749 0.48626 0.48626 -0.78088
|
|
109 8PZ -0.37974 0.34275 0.48626 -0.78088 0.48626
|
|
110 9PX -0.05110 -0.23896 -0.62947 0.38949 0.38949
|
|
111 9PY 0.23249 0.07523 0.38949 0.38949 -0.62947
|
|
112 9PZ -0.18140 0.16373 0.38949 -0.62947 0.38949
|
|
113 10D 0 0.01823 -0.01645 -0.01442 0.02884 -0.01442
|
|
114 10D+1 0.03393 0.01098 0.01049 0.01049 -0.00822
|
|
115 10D-1 -0.00746 -0.03487 -0.00822 0.01049 0.01049
|
|
116 10D+2 0.01645 0.01823 0.02497 0.00000 -0.02497
|
|
117 10D-2 -0.02647 0.02389 0.01049 -0.00822 0.01049
|
|
118 11D 0 -0.11747 0.10603 0.10122 -0.20244 0.10122
|
|
119 11D+1 -0.20123 -0.06512 -0.06877 -0.06877 0.07229
|
|
120 11D-1 0.04423 0.20683 0.07229 -0.06877 -0.06877
|
|
121 11D+2 -0.10603 -0.11747 -0.17532 0.00000 0.17532
|
|
122 11D-2 0.15701 -0.14172 -0.06877 0.07229 -0.06877
|
|
123 12D 0 0.30421 -0.27458 -0.41692 0.83384 -0.41692
|
|
124 12D+1 0.17602 0.05695 0.26397 0.26397 -0.50574
|
|
125 12D-1 -0.03868 -0.18091 -0.50574 0.26397 0.26397
|
|
126 12D+2 0.27458 0.30421 0.72213 0.00000 -0.72213
|
|
127 12D-2 -0.13733 0.12396 0.26397 -0.50574 0.26397
|
|
128 13F 0 -0.00405 0.00365 -0.00724 -0.02002 -0.00724
|
|
129 13F+1 -0.02073 0.00785 0.01226 0.00919 -0.00033
|
|
130 13F-1 -0.00992 0.01982 -0.00033 0.00919 0.01226
|
|
131 13F+2 -0.01857 -0.02057 0.00602 0.00000 -0.00602
|
|
132 13F-2 0.00000 0.00000 -0.01252 -0.01252 -0.01252
|
|
133 13F+3 -0.01750 -0.00067 -0.01582 -0.00204 -0.00940
|
|
134 13F-3 0.00112 -0.01747 0.00940 0.00204 0.01582
|
|
135 14F 0 0.01277 -0.01153 0.04871 0.11115 0.04871
|
|
136 14F+1 0.13718 -0.04011 -0.06806 -0.11843 0.05877
|
|
137 14F-1 0.05391 -0.13237 0.05877 -0.11843 -0.06806
|
|
138 14F+2 0.12081 0.13384 -0.11207 0.00000 0.11207
|
|
139 14F-2 0.00000 0.00000 0.12389 0.12389 0.12389
|
|
140 14F+3 0.11081 -0.00978 0.08787 -0.03012 0.10714
|
|
141 14F-3 -0.02105 0.10924 -0.10714 0.03012 -0.08787
|
|
142 15G 0 -0.00207 0.00187 0.00609 -0.00085 0.00609
|
|
143 15G+1 0.00346 -0.00324 -0.00481 0.00932 -0.00167
|
|
144 15G-1 0.00357 -0.00311 -0.00167 0.00932 -0.00481
|
|
145 15G+2 0.00289 0.00321 0.00621 0.00000 -0.00621
|
|
146 15G-2 0.00482 -0.00435 -0.00638 0.00472 -0.00638
|
|
147 15G+3 0.00530 0.00336 0.00864 0.00330 -0.00441
|
|
148 15G-3 0.00280 0.00562 0.00441 -0.00330 -0.00864
|
|
149 15G+4 0.00245 -0.00221 0.00045 0.00867 0.00045
|
|
150 15G-4 0.00297 0.00329 0.00755 0.00000 -0.00755
|
|
151 3 H 1S 0.00000 0.00000 -0.00168 0.00168 -0.00168
|
|
152 2S 0.00000 0.00000 0.31333 -0.31333 0.31333
|
|
153 3S 0.00000 0.00000 -0.16497 0.16497 -0.16497
|
|
154 4S 0.00000 0.00000 1.18708 -1.18708 1.18708
|
|
155 5S 0.00000 0.00000 -0.18673 0.18673 -0.18673
|
|
156 6PX 0.00488 0.02282 -0.01213 -0.01550 0.01550
|
|
157 6PY -0.02220 -0.00718 0.01550 -0.01550 -0.01213
|
|
158 6PZ -0.01732 0.01564 -0.01550 -0.01213 -0.01550
|
|
159 7PX -0.03096 -0.14480 0.06098 0.11146 -0.11146
|
|
160 7PY 0.14088 0.04559 -0.11146 0.11146 0.06098
|
|
161 7PZ 0.10992 -0.09921 0.11146 0.06098 0.11146
|
|
162 8PX 0.10696 0.50024 -0.78088 -0.48626 0.48626
|
|
163 8PY -0.48670 -0.15749 0.48626 -0.48626 -0.78088
|
|
164 8PZ -0.37974 0.34275 -0.48626 -0.78088 -0.48626
|
|
165 9PX 0.05110 0.23896 -0.62947 -0.38949 0.38949
|
|
166 9PY -0.23249 -0.07523 0.38949 -0.38949 -0.62947
|
|
167 9PZ -0.18140 0.16373 -0.38949 -0.62947 -0.38949
|
|
168 10D 0 0.01823 -0.01645 0.01442 0.02884 0.01442
|
|
169 10D+1 -0.03393 -0.01098 0.01049 -0.01049 -0.00822
|
|
170 10D-1 0.00746 0.03487 -0.00822 -0.01049 0.01049
|
|
171 10D+2 0.01645 0.01823 -0.02497 0.00000 0.02497
|
|
172 10D-2 -0.02647 0.02389 -0.01049 -0.00822 -0.01049
|
|
173 11D 0 -0.11747 0.10603 -0.10122 -0.20244 -0.10122
|
|
174 11D+1 0.20123 0.06512 -0.06877 0.06877 0.07229
|
|
175 11D-1 -0.04423 -0.20683 0.07229 0.06877 -0.06877
|
|
176 11D+2 -0.10603 -0.11747 0.17532 0.00000 -0.17532
|
|
177 11D-2 0.15701 -0.14172 0.06877 0.07229 0.06877
|
|
178 12D 0 0.30421 -0.27458 0.41692 0.83384 0.41692
|
|
179 12D+1 -0.17602 -0.05695 0.26397 -0.26397 -0.50574
|
|
180 12D-1 0.03868 0.18091 -0.50574 -0.26397 0.26397
|
|
181 12D+2 0.27458 0.30421 -0.72213 0.00000 0.72213
|
|
182 12D-2 -0.13733 0.12396 -0.26397 -0.50574 -0.26397
|
|
183 13F 0 -0.00405 0.00365 0.00724 -0.02002 0.00724
|
|
184 13F+1 0.02073 -0.00785 0.01226 -0.00919 -0.00033
|
|
185 13F-1 0.00992 -0.01982 -0.00033 -0.00919 0.01226
|
|
186 13F+2 -0.01857 -0.02057 -0.00602 0.00000 0.00602
|
|
187 13F-2 0.00000 0.00000 0.01252 -0.01252 0.01252
|
|
188 13F+3 0.01750 0.00067 -0.01582 0.00204 -0.00940
|
|
189 13F-3 -0.00112 0.01747 0.00940 -0.00204 0.01582
|
|
190 14F 0 0.01277 -0.01153 -0.04871 0.11115 -0.04871
|
|
191 14F+1 -0.13718 0.04011 -0.06806 0.11843 0.05877
|
|
192 14F-1 -0.05391 0.13237 0.05877 0.11843 -0.06806
|
|
193 14F+2 0.12081 0.13384 0.11207 0.00000 -0.11207
|
|
194 14F-2 0.00000 0.00000 -0.12389 0.12389 -0.12389
|
|
195 14F+3 -0.11081 0.00978 0.08787 0.03012 0.10714
|
|
196 14F-3 0.02105 -0.10924 -0.10714 -0.03012 -0.08787
|
|
197 15G 0 -0.00207 0.00187 -0.00609 -0.00085 -0.00609
|
|
198 15G+1 -0.00346 0.00324 -0.00481 -0.00932 -0.00167
|
|
199 15G-1 -0.00357 0.00311 -0.00167 -0.00932 -0.00481
|
|
200 15G+2 0.00289 0.00321 -0.00621 0.00000 0.00621
|
|
201 15G-2 0.00482 -0.00435 0.00638 0.00472 0.00638
|
|
202 15G+3 -0.00530 -0.00336 0.00864 -0.00330 -0.00441
|
|
203 15G-3 -0.00280 -0.00562 0.00441 0.00330 -0.00864
|
|
204 15G+4 0.00245 -0.00221 -0.00045 0.00867 -0.00045
|
|
205 15G-4 0.00297 0.00329 -0.00755 0.00000 0.00755
|
|
206 4 H 1S 0.00000 0.00000 -0.00168 -0.00168 0.00168
|
|
207 2S 0.00000 0.00000 0.31333 0.31333 -0.31333
|
|
208 3S 0.00000 0.00000 -0.16497 -0.16497 0.16497
|
|
209 4S 0.00000 0.00000 1.18708 1.18708 -1.18708
|
|
210 5S 0.00000 0.00000 -0.18673 -0.18673 0.18673
|
|
211 6PX 0.00488 0.02282 -0.01213 0.01550 -0.01550
|
|
212 6PY 0.02220 0.00718 -0.01550 -0.01550 -0.01213
|
|
213 6PZ 0.01732 -0.01564 0.01550 -0.01213 -0.01550
|
|
214 7PX -0.03096 -0.14480 0.06098 -0.11146 0.11146
|
|
215 7PY -0.14088 -0.04559 0.11146 0.11146 0.06098
|
|
216 7PZ -0.10992 0.09921 -0.11146 0.06098 0.11146
|
|
217 8PX 0.10696 0.50024 -0.78088 0.48626 -0.48626
|
|
218 8PY 0.48670 0.15749 -0.48626 -0.48626 -0.78088
|
|
219 8PZ 0.37974 -0.34275 0.48626 -0.78088 -0.48626
|
|
220 9PX 0.05110 0.23896 -0.62947 0.38949 -0.38949
|
|
221 9PY 0.23249 0.07523 -0.38949 -0.38949 -0.62947
|
|
222 9PZ 0.18140 -0.16373 0.38949 -0.62947 -0.38949
|
|
223 10D 0 0.01823 -0.01645 0.01442 -0.02884 -0.01442
|
|
224 10D+1 0.03393 0.01098 -0.01049 -0.01049 -0.00822
|
|
225 10D-1 0.00746 0.03487 -0.00822 0.01049 -0.01049
|
|
226 10D+2 0.01645 0.01823 -0.02497 0.00000 -0.02497
|
|
227 10D-2 0.02647 -0.02389 0.01049 -0.00822 -0.01049
|
|
228 11D 0 -0.11747 0.10603 -0.10122 0.20244 0.10122
|
|
229 11D+1 -0.20123 -0.06512 0.06877 0.06877 0.07229
|
|
230 11D-1 -0.04423 -0.20683 0.07229 -0.06877 0.06877
|
|
231 11D+2 -0.10603 -0.11747 0.17532 0.00000 0.17532
|
|
232 11D-2 -0.15701 0.14172 -0.06877 0.07229 0.06877
|
|
233 12D 0 0.30421 -0.27458 0.41692 -0.83384 -0.41692
|
|
234 12D+1 0.17602 0.05695 -0.26397 -0.26397 -0.50574
|
|
235 12D-1 0.03868 0.18091 -0.50574 0.26397 -0.26397
|
|
236 12D+2 0.27458 0.30421 -0.72213 0.00000 -0.72213
|
|
237 12D-2 0.13733 -0.12396 0.26397 -0.50574 -0.26397
|
|
238 13F 0 0.00405 -0.00365 -0.00724 -0.02002 0.00724
|
|
239 13F+1 0.02073 -0.00785 0.01226 0.00919 0.00033
|
|
240 13F-1 -0.00992 0.01982 0.00033 -0.00919 0.01226
|
|
241 13F+2 0.01857 0.02057 0.00602 0.00000 0.00602
|
|
242 13F-2 0.00000 0.00000 0.01252 0.01252 -0.01252
|
|
243 13F+3 0.01750 0.00067 -0.01582 -0.00204 0.00940
|
|
244 13F-3 0.00112 -0.01747 -0.00940 -0.00204 0.01582
|
|
245 14F 0 -0.01277 0.01153 0.04871 0.11115 -0.04871
|
|
246 14F+1 -0.13718 0.04011 -0.06806 -0.11843 -0.05877
|
|
247 14F-1 0.05391 -0.13237 -0.05877 0.11843 -0.06806
|
|
248 14F+2 -0.12081 -0.13384 -0.11207 0.00000 -0.11207
|
|
249 14F-2 0.00000 0.00000 -0.12389 -0.12389 0.12389
|
|
250 14F+3 -0.11081 0.00978 0.08787 -0.03012 -0.10714
|
|
251 14F-3 -0.02105 0.10924 0.10714 -0.03012 -0.08787
|
|
252 15G 0 -0.00207 0.00187 -0.00609 0.00085 0.00609
|
|
253 15G+1 0.00346 -0.00324 0.00481 -0.00932 -0.00167
|
|
254 15G-1 -0.00357 0.00311 -0.00167 0.00932 0.00481
|
|
255 15G+2 0.00289 0.00321 -0.00621 0.00000 -0.00621
|
|
256 15G-2 -0.00482 0.00435 -0.00638 0.00472 0.00638
|
|
257 15G+3 0.00530 0.00336 -0.00864 -0.00330 -0.00441
|
|
258 15G-3 -0.00280 -0.00562 0.00441 -0.00330 0.00864
|
|
259 15G+4 0.00245 -0.00221 -0.00045 -0.00867 0.00045
|
|
260 15G-4 -0.00297 -0.00329 0.00755 0.00000 0.00755
|
|
261 5 H 1S 0.00000 0.00000 0.00168 -0.00168 -0.00168
|
|
262 2S 0.00000 0.00000 -0.31333 0.31333 0.31333
|
|
263 3S 0.00000 0.00000 0.16497 -0.16497 -0.16497
|
|
264 4S 0.00000 0.00000 -1.18708 1.18708 1.18708
|
|
265 5S 0.00000 0.00000 0.18673 -0.18673 -0.18673
|
|
266 6PX -0.00488 -0.02282 -0.01213 -0.01550 -0.01550
|
|
267 6PY -0.02220 -0.00718 -0.01550 0.01550 -0.01213
|
|
268 6PZ 0.01732 -0.01564 -0.01550 -0.01213 0.01550
|
|
269 7PX 0.03096 0.14480 0.06098 0.11146 0.11146
|
|
270 7PY 0.14088 0.04559 0.11146 -0.11146 0.06098
|
|
271 7PZ -0.10992 0.09921 0.11146 0.06098 -0.11146
|
|
272 8PX -0.10696 -0.50024 -0.78088 -0.48626 -0.48626
|
|
273 8PY -0.48670 -0.15749 -0.48626 0.48626 -0.78088
|
|
274 8PZ 0.37974 -0.34275 -0.48626 -0.78088 0.48626
|
|
275 9PX -0.05110 -0.23896 -0.62947 -0.38949 -0.38949
|
|
276 9PY -0.23249 -0.07523 -0.38949 0.38949 -0.62947
|
|
277 9PZ 0.18140 -0.16373 -0.38949 -0.62947 0.38949
|
|
278 10D 0 0.01823 -0.01645 -0.01442 -0.02884 0.01442
|
|
279 10D+1 -0.03393 -0.01098 -0.01049 0.01049 -0.00822
|
|
280 10D-1 -0.00746 -0.03487 -0.00822 -0.01049 -0.01049
|
|
281 10D+2 0.01645 0.01823 0.02497 0.00000 0.02497
|
|
282 10D-2 0.02647 -0.02389 -0.01049 -0.00822 0.01049
|
|
283 11D 0 -0.11747 0.10603 0.10122 0.20244 -0.10122
|
|
284 11D+1 0.20123 0.06512 0.06877 -0.06877 0.07229
|
|
285 11D-1 0.04423 0.20683 0.07229 0.06877 0.06877
|
|
286 11D+2 -0.10603 -0.11747 -0.17532 0.00000 -0.17532
|
|
287 11D-2 -0.15701 0.14172 0.06877 0.07229 -0.06877
|
|
288 12D 0 0.30421 -0.27458 -0.41692 -0.83384 0.41692
|
|
289 12D+1 -0.17602 -0.05695 -0.26397 0.26397 -0.50574
|
|
290 12D-1 -0.03868 -0.18091 -0.50574 -0.26397 -0.26397
|
|
291 12D+2 0.27458 0.30421 0.72213 0.00000 0.72213
|
|
292 12D-2 0.13733 -0.12396 -0.26397 -0.50574 0.26397
|
|
293 13F 0 0.00405 -0.00365 0.00724 -0.02002 -0.00724
|
|
294 13F+1 -0.02073 0.00785 0.01226 -0.00919 0.00033
|
|
295 13F-1 0.00992 -0.01982 0.00033 0.00919 0.01226
|
|
296 13F+2 0.01857 0.02057 -0.00602 0.00000 -0.00602
|
|
297 13F-2 0.00000 0.00000 -0.01252 0.01252 0.01252
|
|
298 13F+3 -0.01750 -0.00067 -0.01582 0.00204 0.00940
|
|
299 13F-3 -0.00112 0.01747 -0.00940 0.00204 0.01582
|
|
300 14F 0 -0.01277 0.01153 -0.04871 0.11115 0.04871
|
|
301 14F+1 0.13718 -0.04011 -0.06806 0.11843 -0.05877
|
|
302 14F-1 -0.05391 0.13237 -0.05877 -0.11843 -0.06806
|
|
303 14F+2 -0.12081 -0.13384 0.11207 0.00000 0.11207
|
|
304 14F-2 0.00000 0.00000 0.12389 -0.12389 -0.12389
|
|
305 14F+3 0.11081 -0.00978 0.08787 0.03012 -0.10714
|
|
306 14F-3 0.02105 -0.10924 0.10714 0.03012 -0.08787
|
|
307 15G 0 -0.00207 0.00187 0.00609 0.00085 -0.00609
|
|
308 15G+1 -0.00346 0.00324 0.00481 0.00932 -0.00167
|
|
309 15G-1 0.00357 -0.00311 -0.00167 -0.00932 0.00481
|
|
310 15G+2 0.00289 0.00321 0.00621 0.00000 0.00621
|
|
311 15G-2 -0.00482 0.00435 0.00638 0.00472 -0.00638
|
|
312 15G+3 -0.00530 -0.00336 -0.00864 0.00330 -0.00441
|
|
313 15G-3 0.00280 0.00562 0.00441 0.00330 0.00864
|
|
314 15G+4 0.00245 -0.00221 0.00045 -0.00867 -0.00045
|
|
315 15G-4 -0.00297 -0.00329 -0.00755 0.00000 -0.00755
|
|
151 152 153 154 155
|
|
(E)--V (E)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 4.77356 4.77356 4.77464 4.77464 4.77464
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00945 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00945
|
|
10 8PZ 0.00000 0.00000 0.00945 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 -0.63490 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.63490
|
|
13 9PZ 0.00000 0.00000 -0.63490 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 -3.35351 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -3.35351
|
|
16 10PZ 0.00000 0.00000 -3.35351 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 11.09159 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 11.09159
|
|
19 11PZ 0.00000 0.00000 11.09159 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 13.33825 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 13.33825
|
|
22 12PZ 0.00000 0.00000 13.33825 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.15603 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.15603
|
|
25 13PZ 0.00000 0.00000 0.15603 0.00000 0.00000
|
|
26 14D 0 0.02977 1.10677 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 4.99657
|
|
28 14D-1 0.00000 0.00000 0.00000 4.99657 0.00000
|
|
29 14D+2 1.10677 -0.02977 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 4.99657 0.00000 0.00000
|
|
31 15D 0 0.18749 6.96947 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 10.62385
|
|
33 15D-1 0.00000 0.00000 0.00000 10.62385 0.00000
|
|
34 15D+2 6.96947 -0.18749 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 10.62385 0.00000 0.00000
|
|
36 16D 0 -0.03147 -1.16990 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 -0.50530
|
|
38 16D-1 0.00000 0.00000 0.00000 -0.50530 0.00000
|
|
39 16D+2 -1.16990 0.03147 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 -0.50530 0.00000 0.00000
|
|
41 17D 0 0.00592 0.22001 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.26937
|
|
43 17D-1 0.00000 0.00000 0.00000 0.26937 0.00000
|
|
44 17D+2 0.22001 -0.00592 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.26937 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 -1.53214 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.93824 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.93824
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 -1.21126 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 1.21126
|
|
53 19F 0 0.00000 0.00000 -1.94155 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 1.18895 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 1.18895
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 -1.53493 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 1.53493
|
|
60 20F 0 0.00000 0.00000 -1.45222 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.88930 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.88930
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 -1.14808 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 1.14808
|
|
67 21G 0 -0.01615 -0.60024 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 -0.17901
|
|
69 21G-1 0.00000 0.00000 0.00000 -0.17901 0.00000
|
|
70 21G+2 0.92988 -0.02501 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.50632 0.00000 0.00000
|
|
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|
|
313 15G-3 0.01598 -0.00496 0.00820 -0.00619 0.00589
|
|
314 15G+4 0.00019 0.00705 -0.00840 0.00261 -0.00261
|
|
315 15G-4 -0.01169 0.00031 0.00000 0.00326 0.00326
|
|
156 157 158 159 160
|
|
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 5.02744 5.02744 5.02744 5.03992 5.03992
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.06993 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.06993 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.06993 0.00000 0.00000
|
|
11 9PX -0.37178 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 -0.37178 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 -0.37178 0.00000 0.00000
|
|
14 10PX -1.53733 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 -1.53733 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 -1.53733 0.00000 0.00000
|
|
17 11PX 2.37387 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 2.37387 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 2.37387 0.00000 0.00000
|
|
20 12PX 1.22591 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 1.22591 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 1.22591 0.00000 0.00000
|
|
23 13PX -0.20795 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 -0.20795 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 -0.20795 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.78631 0.00000 0.00000 0.00000
|
|
28 14D-1 0.78631 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.78631 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 5.96847 0.00000 0.00000 0.00000
|
|
33 15D-1 5.96847 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 5.96847 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 -1.04064 0.00000 0.00000 0.00000
|
|
38 16D-1 -1.04064 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 -1.04064 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.04113 0.00000 0.00000 0.00000
|
|
43 17D-1 -0.04113 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.04113 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.37214 0.00000 0.00000
|
|
47 18F+1 0.22789 0.00000 0.00000 0.00000 -0.04220
|
|
48 18F-1 0.00000 0.22789 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 -0.05337 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 -0.29420 0.00000 0.00000 0.00000 -0.03269
|
|
52 18F-3 0.00000 0.29420 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 -1.30691 0.00000 0.00000
|
|
54 19F+1 0.80032 0.00000 0.00000 0.00000 0.18513
|
|
55 19F-1 0.00000 0.80032 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.23418 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 -1.03320 0.00000 0.00000 0.00000 0.14340
|
|
59 19F-3 0.00000 1.03320 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.14087 0.00000 0.00000
|
|
61 20F+1 0.08626 0.00000 0.00000 0.00000 0.10921
|
|
62 20F-1 0.00000 0.08626 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.13815 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 -0.11137 0.00000 0.00000 0.00000 0.08460
|
|
66 20F-3 0.00000 0.11137 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.04062 0.00000 0.00000 0.00000
|
|
69 21G-1 0.04062 0.00000 0.00000 0.00000 0.68098
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 -0.11489 0.00000 0.00000
|
|
72 21G+3 0.00000 0.10747 0.00000 0.00000 0.00000
|
|
73 21G-3 -0.10747 0.00000 0.00000 0.00000 0.25739
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.72800 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.07017 0.00000 0.00000 0.00000
|
|
78 22G-1 0.07017 0.00000 0.00000 0.00000 0.34849
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 -0.19848 0.00000 0.00000
|
|
81 22G+3 0.00000 0.18566 0.00000 0.00000 0.00000
|
|
82 22G-3 -0.18566 0.00000 0.00000 0.00000 0.13172
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.37255 0.00000
|
|
85 23H 0 0.00000 0.00000 0.52668 0.00000 0.00000
|
|
86 23H+1 -0.46175 0.00000 0.00000 0.00000 0.46313
|
|
87 23H-1 0.00000 -0.46175 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 -0.70019 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 -1.27074 0.00000 0.00000 0.00000 -0.21439
|
|
91 23H-3 0.00000 1.27074 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 -1.25122 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.12220 0.00000 0.00000 0.00000 -0.47939
|
|
95 23H-5 0.00000 0.12220 0.00000 0.00000 0.00000
|
|
96 2 H 1S -0.00428 -0.00428 -0.00428 0.00000 0.00000
|
|
97 2S 0.00085 0.00085 0.00085 0.00000 0.00000
|
|
98 3S -1.95823 -1.95823 -1.95823 0.00000 0.00000
|
|
99 4S -1.27346 -1.27346 -1.27346 0.00000 0.00000
|
|
100 5S 0.18522 0.18522 0.18522 0.00000 0.00000
|
|
101 6PX 0.01775 0.01380 0.01380 -0.00292 0.00000
|
|
102 6PY 0.01380 0.01775 0.01380 0.00292 0.00292
|
|
103 6PZ 0.01380 0.01380 0.01775 0.00000 -0.00292
|
|
104 7PX -0.14608 -0.12370 -0.12370 0.01456 0.00000
|
|
105 7PY -0.12370 -0.14608 -0.12370 -0.01456 -0.01456
|
|
106 7PZ -0.12370 -0.12370 -0.14608 0.00000 0.01456
|
|
107 8PX 1.20094 0.50975 0.50975 -0.16187 0.00000
|
|
108 8PY 0.50975 1.20094 0.50975 0.16187 0.16187
|
|
109 8PZ 0.50975 0.50975 1.20094 0.00000 -0.16187
|
|
110 9PX 0.91731 -0.08161 -0.08161 -0.14365 0.00000
|
|
111 9PY -0.08161 0.91731 -0.08161 0.14365 0.14365
|
|
112 9PZ -0.08161 -0.08161 0.91731 0.00000 -0.14365
|
|
113 10D 0 0.00675 0.00675 -0.01349 0.00000 -0.03540
|
|
114 10D+1 -0.01049 0.02126 -0.01049 0.07207 0.07207
|
|
115 10D-1 0.02126 -0.01049 -0.01049 -0.07207 0.00000
|
|
116 10D+2 -0.01169 0.01169 0.00000 -0.04088 -0.02044
|
|
117 10D-2 -0.01049 -0.01049 0.02126 0.00000 -0.07207
|
|
118 11D 0 -0.06232 -0.06232 0.12464 0.00000 0.20243
|
|
119 11D+1 0.06430 -0.14926 0.06430 -0.45754 -0.45754
|
|
120 11D-1 -0.14926 0.06430 0.06430 0.45754 0.00000
|
|
121 11D+2 0.10794 -0.10794 0.00000 0.23375 0.11688
|
|
122 11D-2 0.06430 0.06430 -0.14926 0.00000 0.45754
|
|
123 12D 0 0.47601 0.47601 -0.95202 0.00000 -0.12903
|
|
124 12D+1 -0.26723 0.12763 -0.26723 0.61770 0.61770
|
|
125 12D-1 0.12763 -0.26723 -0.26723 -0.61770 0.00000
|
|
126 12D+2 -0.82447 0.82447 0.00000 -0.14900 -0.07450
|
|
127 12D-2 -0.26723 -0.26723 0.12763 0.00000 -0.61770
|
|
128 13F 0 0.02196 0.02196 -0.05420 0.00000 -0.03284
|
|
129 13F+1 0.03319 -0.01203 -0.01487 0.03363 0.02630
|
|
130 13F-1 -0.01203 0.03319 -0.01487 -0.03363 -0.00660
|
|
131 13F+2 -0.00179 0.00179 0.00000 0.03327 0.01710
|
|
132 13F-2 0.02724 0.02724 0.02724 0.00000 0.00000
|
|
133 13F+3 -0.04285 0.01846 0.01627 -0.01550 0.02037
|
|
134 13F-3 -0.01846 0.04285 -0.01627 -0.01550 -0.03644
|
|
135 14F 0 -0.25844 -0.25844 0.49702 0.00000 0.30186
|
|
136 14F+1 -0.30436 0.11452 0.20200 -0.32096 -0.23121
|
|
137 14F-1 0.11452 -0.30436 0.20200 0.32096 0.04875
|
|
138 14F+2 0.05532 -0.05532 0.00000 -0.29247 -0.17216
|
|
139 14F-2 -0.16718 -0.16718 -0.16718 0.00000 0.00000
|
|
140 14F+3 0.39293 -0.23819 -0.17043 0.13322 -0.17910
|
|
141 14F-3 0.23819 -0.39293 0.17043 0.13322 0.34407
|
|
142 15G 0 0.00106 0.00106 0.00227 0.00000 -0.00064
|
|
143 15G+1 0.00464 0.00417 -0.00262 0.00028 0.00032
|
|
144 15G-1 0.00417 0.00464 -0.00262 -0.00028 0.00038
|
|
145 15G+2 -0.00108 0.00108 0.00000 0.00115 0.00057
|
|
146 15G-2 -0.00285 -0.00285 -0.01178 0.00000 0.00084
|
|
147 15G+3 0.00129 0.01102 0.00403 0.00079 0.00077
|
|
148 15G-3 -0.01102 -0.00129 -0.00403 0.00079 0.00014
|
|
149 15G+4 0.00171 0.00171 0.00029 0.00000 0.00076
|
|
150 15G-4 -0.00388 0.00388 0.00000 0.00041 0.00002
|
|
151 3 H 1S 0.00428 0.00428 -0.00428 0.00000 0.00000
|
|
152 2S -0.00085 -0.00085 0.00085 0.00000 0.00000
|
|
153 3S 1.95823 1.95823 -1.95823 0.00000 0.00000
|
|
154 4S 1.27346 1.27346 -1.27346 0.00000 0.00000
|
|
155 5S -0.18522 -0.18522 0.18522 0.00000 0.00000
|
|
156 6PX 0.01775 0.01380 -0.01380 0.00292 0.00000
|
|
157 6PY 0.01380 0.01775 -0.01380 -0.00292 0.00292
|
|
158 6PZ -0.01380 -0.01380 0.01775 0.00000 0.00292
|
|
159 7PX -0.14608 -0.12370 0.12370 -0.01456 0.00000
|
|
160 7PY -0.12370 -0.14608 0.12370 0.01456 -0.01456
|
|
161 7PZ 0.12370 0.12370 -0.14608 0.00000 -0.01456
|
|
162 8PX 1.20094 0.50975 -0.50975 0.16187 0.00000
|
|
163 8PY 0.50975 1.20094 -0.50975 -0.16187 0.16187
|
|
164 8PZ -0.50975 -0.50975 1.20094 0.00000 0.16187
|
|
165 9PX 0.91731 -0.08161 0.08161 0.14365 0.00000
|
|
166 9PY -0.08161 0.91731 0.08161 -0.14365 0.14365
|
|
167 9PZ 0.08161 0.08161 0.91731 0.00000 0.14365
|
|
168 10D 0 -0.00675 -0.00675 -0.01349 0.00000 0.03540
|
|
169 10D+1 -0.01049 0.02126 0.01049 -0.07207 0.07207
|
|
170 10D-1 0.02126 -0.01049 0.01049 0.07207 0.00000
|
|
171 10D+2 0.01169 -0.01169 0.00000 -0.04088 0.02044
|
|
172 10D-2 0.01049 0.01049 0.02126 0.00000 0.07207
|
|
173 11D 0 0.06232 0.06232 0.12464 0.00000 -0.20243
|
|
174 11D+1 0.06430 -0.14926 -0.06430 0.45754 -0.45754
|
|
175 11D-1 -0.14926 0.06430 -0.06430 -0.45754 0.00000
|
|
176 11D+2 -0.10794 0.10794 0.00000 0.23375 -0.11688
|
|
177 11D-2 -0.06430 -0.06430 -0.14926 0.00000 -0.45754
|
|
178 12D 0 -0.47601 -0.47601 -0.95202 0.00000 0.12903
|
|
179 12D+1 -0.26723 0.12763 0.26723 -0.61770 0.61770
|
|
180 12D-1 0.12763 -0.26723 0.26723 0.61770 0.00000
|
|
181 12D+2 0.82447 -0.82447 0.00000 -0.14900 0.07450
|
|
182 12D-2 0.26723 0.26723 0.12763 0.00000 0.61770
|
|
183 13F 0 -0.02196 -0.02196 -0.05420 0.00000 0.03284
|
|
184 13F+1 0.03319 -0.01203 0.01487 -0.03363 0.02630
|
|
185 13F-1 -0.01203 0.03319 0.01487 0.03363 -0.00660
|
|
186 13F+2 0.00179 -0.00179 0.00000 0.03327 -0.01710
|
|
187 13F-2 -0.02724 -0.02724 0.02724 0.00000 0.00000
|
|
188 13F+3 -0.04285 0.01846 -0.01627 0.01550 0.02037
|
|
189 13F-3 -0.01846 0.04285 0.01627 0.01550 -0.03644
|
|
190 14F 0 0.25844 0.25844 0.49702 0.00000 -0.30186
|
|
191 14F+1 -0.30436 0.11452 -0.20200 0.32096 -0.23121
|
|
192 14F-1 0.11452 -0.30436 -0.20200 -0.32096 0.04875
|
|
193 14F+2 -0.05532 0.05532 0.00000 -0.29247 0.17216
|
|
194 14F-2 0.16718 0.16718 -0.16718 0.00000 0.00000
|
|
195 14F+3 0.39293 -0.23819 0.17043 -0.13322 -0.17910
|
|
196 14F-3 0.23819 -0.39293 -0.17043 -0.13322 0.34407
|
|
197 15G 0 -0.00106 -0.00106 0.00227 0.00000 0.00064
|
|
198 15G+1 0.00464 0.00417 0.00262 -0.00028 0.00032
|
|
199 15G-1 0.00417 0.00464 0.00262 0.00028 0.00038
|
|
200 15G+2 0.00108 -0.00108 0.00000 0.00115 -0.00057
|
|
201 15G-2 0.00285 0.00285 -0.01178 0.00000 -0.00084
|
|
202 15G+3 0.00129 0.01102 -0.00403 -0.00079 0.00077
|
|
203 15G-3 -0.01102 -0.00129 0.00403 -0.00079 0.00014
|
|
204 15G+4 -0.00171 -0.00171 0.00029 0.00000 -0.00076
|
|
205 15G-4 0.00388 -0.00388 0.00000 0.00041 -0.00002
|
|
206 4 H 1S 0.00428 -0.00428 0.00428 0.00000 0.00000
|
|
207 2S -0.00085 0.00085 -0.00085 0.00000 0.00000
|
|
208 3S 1.95823 -1.95823 1.95823 0.00000 0.00000
|
|
209 4S 1.27346 -1.27346 1.27346 0.00000 0.00000
|
|
210 5S -0.18522 0.18522 -0.18522 0.00000 0.00000
|
|
211 6PX 0.01775 -0.01380 0.01380 -0.00292 0.00000
|
|
212 6PY -0.01380 0.01775 -0.01380 -0.00292 -0.00292
|
|
213 6PZ 0.01380 -0.01380 0.01775 0.00000 -0.00292
|
|
214 7PX -0.14608 0.12370 -0.12370 0.01456 0.00000
|
|
215 7PY 0.12370 -0.14608 0.12370 0.01456 0.01456
|
|
216 7PZ -0.12370 0.12370 -0.14608 0.00000 0.01456
|
|
217 8PX 1.20094 -0.50975 0.50975 -0.16187 0.00000
|
|
218 8PY -0.50975 1.20094 -0.50975 -0.16187 -0.16187
|
|
219 8PZ 0.50975 -0.50975 1.20094 0.00000 -0.16187
|
|
220 9PX 0.91731 0.08161 -0.08161 -0.14365 0.00000
|
|
221 9PY 0.08161 0.91731 0.08161 -0.14365 -0.14365
|
|
222 9PZ -0.08161 0.08161 0.91731 0.00000 -0.14365
|
|
223 10D 0 -0.00675 0.00675 0.01349 0.00000 0.03540
|
|
224 10D+1 0.01049 0.02126 0.01049 -0.07207 -0.07207
|
|
225 10D-1 0.02126 0.01049 -0.01049 -0.07207 0.00000
|
|
226 10D+2 0.01169 0.01169 0.00000 0.04088 0.02044
|
|
227 10D-2 -0.01049 0.01049 0.02126 0.00000 -0.07207
|
|
228 11D 0 0.06232 -0.06232 -0.12464 0.00000 -0.20243
|
|
229 11D+1 -0.06430 -0.14926 -0.06430 0.45754 0.45754
|
|
230 11D-1 -0.14926 -0.06430 0.06430 0.45754 0.00000
|
|
231 11D+2 -0.10794 -0.10794 0.00000 -0.23375 -0.11688
|
|
232 11D-2 0.06430 -0.06430 -0.14926 0.00000 0.45754
|
|
233 12D 0 -0.47601 0.47601 0.95202 0.00000 0.12903
|
|
234 12D+1 0.26723 0.12763 0.26723 -0.61770 -0.61770
|
|
235 12D-1 0.12763 0.26723 -0.26723 -0.61770 0.00000
|
|
236 12D+2 0.82447 0.82447 0.00000 0.14900 0.07450
|
|
237 12D-2 -0.26723 0.26723 0.12763 0.00000 -0.61770
|
|
238 13F 0 0.02196 -0.02196 -0.05420 0.00000 -0.03284
|
|
239 13F+1 0.03319 0.01203 -0.01487 0.03363 0.02630
|
|
240 13F-1 0.01203 0.03319 0.01487 0.03363 0.00660
|
|
241 13F+2 -0.00179 -0.00179 0.00000 0.03327 0.01710
|
|
242 13F-2 -0.02724 0.02724 -0.02724 0.00000 0.00000
|
|
243 13F+3 -0.04285 -0.01846 0.01627 -0.01550 0.02037
|
|
244 13F-3 0.01846 0.04285 0.01627 0.01550 0.03644
|
|
245 14F 0 -0.25844 0.25844 0.49702 0.00000 0.30186
|
|
246 14F+1 -0.30436 -0.11452 0.20200 -0.32096 -0.23121
|
|
247 14F-1 -0.11452 -0.30436 -0.20200 -0.32096 -0.04875
|
|
248 14F+2 0.05532 0.05532 0.00000 -0.29247 -0.17216
|
|
249 14F-2 0.16718 -0.16718 0.16718 0.00000 0.00000
|
|
250 14F+3 0.39293 0.23819 -0.17043 0.13322 -0.17910
|
|
251 14F-3 -0.23819 -0.39293 -0.17043 -0.13322 -0.34407
|
|
252 15G 0 -0.00106 0.00106 -0.00227 0.00000 0.00064
|
|
253 15G+1 -0.00464 0.00417 0.00262 -0.00028 -0.00032
|
|
254 15G-1 0.00417 -0.00464 -0.00262 -0.00028 0.00038
|
|
255 15G+2 0.00108 0.00108 0.00000 -0.00115 -0.00057
|
|
256 15G-2 -0.00285 0.00285 -0.01178 0.00000 0.00084
|
|
257 15G+3 -0.00129 0.01102 -0.00403 -0.00079 -0.00077
|
|
258 15G-3 -0.01102 0.00129 -0.00403 0.00079 0.00014
|
|
259 15G+4 -0.00171 0.00171 -0.00029 0.00000 -0.00076
|
|
260 15G-4 -0.00388 -0.00388 0.00000 0.00041 0.00002
|
|
261 5 H 1S -0.00428 0.00428 0.00428 0.00000 0.00000
|
|
262 2S 0.00085 -0.00085 -0.00085 0.00000 0.00000
|
|
263 3S -1.95823 1.95823 1.95823 0.00000 0.00000
|
|
264 4S -1.27346 1.27346 1.27346 0.00000 0.00000
|
|
265 5S 0.18522 -0.18522 -0.18522 0.00000 0.00000
|
|
266 6PX 0.01775 -0.01380 -0.01380 0.00292 0.00000
|
|
267 6PY -0.01380 0.01775 0.01380 0.00292 -0.00292
|
|
268 6PZ -0.01380 0.01380 0.01775 0.00000 0.00292
|
|
269 7PX -0.14608 0.12370 0.12370 -0.01456 0.00000
|
|
270 7PY 0.12370 -0.14608 -0.12370 -0.01456 0.01456
|
|
271 7PZ 0.12370 -0.12370 -0.14608 0.00000 -0.01456
|
|
272 8PX 1.20094 -0.50975 -0.50975 0.16187 0.00000
|
|
273 8PY -0.50975 1.20094 0.50975 0.16187 -0.16187
|
|
274 8PZ -0.50975 0.50975 1.20094 0.00000 0.16187
|
|
275 9PX 0.91731 0.08161 0.08161 0.14365 0.00000
|
|
276 9PY 0.08161 0.91731 -0.08161 0.14365 -0.14365
|
|
277 9PZ 0.08161 -0.08161 0.91731 0.00000 0.14365
|
|
278 10D 0 0.00675 -0.00675 0.01349 0.00000 -0.03540
|
|
279 10D+1 0.01049 0.02126 -0.01049 0.07207 -0.07207
|
|
280 10D-1 0.02126 0.01049 0.01049 0.07207 0.00000
|
|
281 10D+2 -0.01169 -0.01169 0.00000 0.04088 -0.02044
|
|
282 10D-2 0.01049 -0.01049 0.02126 0.00000 0.07207
|
|
283 11D 0 -0.06232 0.06232 -0.12464 0.00000 0.20243
|
|
284 11D+1 -0.06430 -0.14926 0.06430 -0.45754 0.45754
|
|
285 11D-1 -0.14926 -0.06430 -0.06430 -0.45754 0.00000
|
|
286 11D+2 0.10794 0.10794 0.00000 -0.23375 0.11688
|
|
287 11D-2 -0.06430 0.06430 -0.14926 0.00000 -0.45754
|
|
288 12D 0 0.47601 -0.47601 0.95202 0.00000 -0.12903
|
|
289 12D+1 0.26723 0.12763 -0.26723 0.61770 -0.61770
|
|
290 12D-1 0.12763 0.26723 0.26723 0.61770 0.00000
|
|
291 12D+2 -0.82447 -0.82447 0.00000 0.14900 -0.07450
|
|
292 12D-2 0.26723 -0.26723 0.12763 0.00000 0.61770
|
|
293 13F 0 -0.02196 0.02196 -0.05420 0.00000 0.03284
|
|
294 13F+1 0.03319 0.01203 0.01487 -0.03363 0.02630
|
|
295 13F-1 0.01203 0.03319 -0.01487 -0.03363 0.00660
|
|
296 13F+2 0.00179 0.00179 0.00000 0.03327 -0.01710
|
|
297 13F-2 0.02724 -0.02724 -0.02724 0.00000 0.00000
|
|
298 13F+3 -0.04285 -0.01846 -0.01627 0.01550 0.02037
|
|
299 13F-3 0.01846 0.04285 -0.01627 -0.01550 0.03644
|
|
300 14F 0 0.25844 -0.25844 0.49702 0.00000 -0.30186
|
|
301 14F+1 -0.30436 -0.11452 -0.20200 0.32096 -0.23121
|
|
302 14F-1 -0.11452 -0.30436 0.20200 0.32096 -0.04875
|
|
303 14F+2 -0.05532 -0.05532 0.00000 -0.29247 0.17216
|
|
304 14F-2 -0.16718 0.16718 0.16718 0.00000 0.00000
|
|
305 14F+3 0.39293 0.23819 0.17043 -0.13322 -0.17910
|
|
306 14F-3 -0.23819 -0.39293 0.17043 0.13322 -0.34407
|
|
307 15G 0 0.00106 -0.00106 -0.00227 0.00000 -0.00064
|
|
308 15G+1 -0.00464 0.00417 -0.00262 0.00028 -0.00032
|
|
309 15G-1 0.00417 -0.00464 0.00262 0.00028 0.00038
|
|
310 15G+2 -0.00108 -0.00108 0.00000 -0.00115 0.00057
|
|
311 15G-2 0.00285 -0.00285 -0.01178 0.00000 -0.00084
|
|
312 15G+3 -0.00129 0.01102 0.00403 0.00079 -0.00077
|
|
313 15G-3 -0.01102 0.00129 0.00403 -0.00079 0.00014
|
|
314 15G+4 0.00171 -0.00171 -0.00029 0.00000 0.00076
|
|
315 15G-4 0.00388 0.00388 0.00000 0.00041 -0.00002
|
|
161 162 163 164 165
|
|
(T1)--V (A1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 5.03992 5.09858 5.11183 5.11183 5.11183
|
|
1 1 Si 1S 0.00000 0.09531 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.10294 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.87680 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.99141 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 10.53262 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -6.72393 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 3.45656 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.12042
|
|
9 8PY 0.00000 0.00000 0.00000 -0.12042 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.12042 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.17600
|
|
12 9PY 0.00000 0.00000 0.00000 0.17600 0.00000
|
|
13 9PZ 0.00000 0.00000 0.17600 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.15715
|
|
15 10PY 0.00000 0.00000 0.00000 0.15715 0.00000
|
|
16 10PZ 0.00000 0.00000 0.15715 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 3.14033
|
|
18 11PY 0.00000 0.00000 0.00000 3.14033 0.00000
|
|
19 11PZ 0.00000 0.00000 3.14033 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 3.47610
|
|
21 12PY 0.00000 0.00000 0.00000 3.47610 0.00000
|
|
22 12PZ 0.00000 0.00000 3.47610 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.11076
|
|
24 13PY 0.00000 0.00000 0.00000 0.11076 0.00000
|
|
25 13PZ 0.00000 0.00000 0.11076 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.80365 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.80365
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.80365 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 1.42690 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 1.42690
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 1.42690 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.47363 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.47363
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.47363 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.22571 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.22571
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.22571 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.17398 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.10654
|
|
48 18F-1 -0.04220 0.00000 0.00000 0.10654 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 -0.38237 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.13754
|
|
52 18F-3 0.03269 0.00000 0.00000 0.13754 0.00000
|
|
53 19F 0 0.00000 0.00000 0.78641 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.48157
|
|
55 19F-1 0.18513 0.00000 0.00000 -0.48157 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 -2.16994 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.62171
|
|
59 19F-3 -0.14340 0.00000 0.00000 -0.62171 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.58166 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.35619
|
|
62 20F-1 0.10921 0.00000 0.00000 0.35619 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 1.98167 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.45984
|
|
66 20F-3 -0.08460 0.00000 0.00000 0.45984 0.00000
|
|
67 21G 0 0.00000 0.47226 0.00000 0.00000 0.00000
|
|
68 21G+1 0.68098 0.00000 0.00000 -0.17827 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 -0.17827
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.50422 0.00000 0.00000
|
|
72 21G+3 -0.25739 0.00000 0.00000 -0.47166 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.47166
|
|
74 21G+4 0.00000 0.39913 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 -0.34757 0.00000 0.00000 0.00000
|
|
77 22G+1 0.34849 0.00000 0.00000 -0.20957 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 -0.20957
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.59274 0.00000 0.00000
|
|
81 22G+3 -0.13172 0.00000 0.00000 -0.55446 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.55446
|
|
83 22G+4 0.00000 -0.29375 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 -0.16596 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 -0.66133
|
|
87 23H-1 0.46313 0.00000 0.00000 -0.66133 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 -0.72004
|
|
91 23H-3 0.21439 0.00000 0.00000 0.72004 0.00000
|
|
92 23H+4 0.00000 0.00000 -1.01424 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 -0.31689
|
|
95 23H-5 -0.47939 0.00000 0.00000 -0.31689 0.00000
|
|
96 2 H 1S 0.00000 -0.01579 0.00163 0.00163 0.00163
|
|
97 2S 0.00000 0.44593 -0.05034 -0.05034 -0.05034
|
|
98 3S 0.00000 0.45672 -0.70226 -0.70226 -0.70226
|
|
99 4S 0.00000 -0.34438 -2.29728 -2.29728 -2.29728
|
|
100 5S 0.00000 -0.74703 -0.05714 -0.05714 -0.05714
|
|
101 6PX 0.00292 -0.00482 -0.01096 -0.01096 0.01005
|
|
102 6PY 0.00000 -0.00482 -0.01096 0.01005 -0.01096
|
|
103 6PZ -0.00292 -0.00482 0.01005 -0.01096 -0.01096
|
|
104 7PX -0.01456 0.04589 0.05482 0.05482 -0.10017
|
|
105 7PY 0.00000 0.04589 0.05482 -0.10017 0.05482
|
|
106 7PZ 0.01456 0.04589 -0.10017 0.05482 0.05482
|
|
107 8PX 0.16187 0.10492 0.37741 0.37741 0.33360
|
|
108 8PY 0.00000 0.10492 0.37741 0.33360 0.37741
|
|
109 8PZ -0.16187 0.10492 0.33360 0.37741 0.37741
|
|
110 9PX 0.14365 0.60582 0.84547 0.84547 0.23853
|
|
111 9PY 0.00000 0.60582 0.84547 0.23853 0.84547
|
|
112 9PZ -0.14365 0.60582 0.23853 0.84547 0.84547
|
|
113 10D 0 -0.03540 0.00000 0.00357 -0.00179 -0.00179
|
|
114 10D+1 0.00000 -0.00296 0.03567 0.00895 0.03567
|
|
115 10D-1 0.07207 -0.00296 0.03567 0.03567 0.00895
|
|
116 10D+2 0.02044 0.00000 0.00000 -0.00309 0.00309
|
|
117 10D-2 -0.07207 -0.00296 0.00895 0.03567 0.03567
|
|
118 11D 0 0.20243 0.00000 -0.02615 0.01307 0.01307
|
|
119 11D+1 0.00000 0.06527 -0.23193 -0.04725 -0.23193
|
|
120 11D-1 -0.45754 0.06527 -0.23193 -0.23193 -0.04725
|
|
121 11D+2 -0.11688 0.00000 0.00000 0.02264 -0.02264
|
|
122 11D-2 0.45754 0.06527 -0.04725 -0.23193 -0.23193
|
|
123 12D 0 -0.12903 0.00000 0.12127 -0.06064 -0.06064
|
|
124 12D+1 0.00000 -0.70597 -0.10605 -0.77410 -0.10605
|
|
125 12D-1 0.61770 -0.70597 -0.10605 -0.10605 -0.77410
|
|
126 12D+2 0.07450 0.00000 0.00000 -0.10503 0.10503
|
|
127 12D-2 -0.61770 -0.70597 -0.77410 -0.10605 -0.10605
|
|
128 13F 0 -0.03284 0.02997 0.00610 0.03883 0.03883
|
|
129 13F+1 -0.00660 -0.01835 -0.00501 -0.04255 -0.00374
|
|
130 13F-1 0.02630 -0.01835 -0.00501 -0.00374 -0.04255
|
|
131 13F+2 -0.01710 0.00000 0.00000 -0.02374 0.02374
|
|
132 13F-2 0.00000 -0.06875 -0.03670 -0.03670 -0.03670
|
|
133 13F+3 0.03644 0.02369 0.04524 0.01616 0.00482
|
|
134 13F-3 -0.02037 -0.02369 -0.04524 -0.00482 -0.01616
|
|
135 14F 0 0.30186 -0.28889 -0.07086 -0.39914 -0.39914
|
|
136 14F+1 0.04875 0.17691 0.07446 0.41439 0.04339
|
|
137 14F-1 -0.23121 0.17691 0.07446 0.04339 0.41439
|
|
138 14F+2 0.17216 0.00000 0.00000 0.21499 -0.21499
|
|
139 14F-2 0.00000 0.67535 0.38956 0.38956 0.38956
|
|
140 14F+3 -0.34407 -0.22839 -0.44721 -0.18390 -0.05602
|
|
141 14F-3 0.17910 0.22839 0.44721 0.05602 0.18390
|
|
142 15G 0 -0.00064 0.00257 -0.00518 -0.00076 -0.00076
|
|
143 15G+1 0.00038 0.00013 0.00044 0.00050 0.00012
|
|
144 15G-1 0.00032 0.00013 0.00044 0.00012 0.00050
|
|
145 15G+2 -0.00057 0.00000 0.00000 -0.00396 0.00396
|
|
146 15G-2 0.00084 -0.00036 -0.00141 -0.00079 -0.00079
|
|
147 15G+3 -0.00014 0.00033 0.00068 0.00132 0.00080
|
|
148 15G-3 -0.00077 -0.00033 -0.00068 -0.00080 -0.00132
|
|
149 15G+4 0.00076 0.00217 0.00160 -0.00363 -0.00363
|
|
150 15G-4 -0.00002 0.00000 0.00000 -0.00017 0.00017
|
|
151 3 H 1S 0.00000 -0.01579 0.00163 -0.00163 -0.00163
|
|
152 2S 0.00000 0.44593 -0.05034 0.05034 0.05034
|
|
153 3S 0.00000 0.45672 -0.70226 0.70226 0.70226
|
|
154 4S 0.00000 -0.34438 -2.29728 2.29728 2.29728
|
|
155 5S 0.00000 -0.74703 -0.05714 0.05714 0.05714
|
|
156 6PX 0.00292 0.00482 0.01096 -0.01096 0.01005
|
|
157 6PY 0.00000 0.00482 0.01096 0.01005 -0.01096
|
|
158 6PZ 0.00292 -0.00482 0.01005 0.01096 0.01096
|
|
159 7PX -0.01456 -0.04589 -0.05482 0.05482 -0.10017
|
|
160 7PY 0.00000 -0.04589 -0.05482 -0.10017 0.05482
|
|
161 7PZ -0.01456 0.04589 -0.10017 -0.05482 -0.05482
|
|
162 8PX 0.16187 -0.10492 -0.37741 0.37741 0.33360
|
|
163 8PY 0.00000 -0.10492 -0.37741 0.33360 0.37741
|
|
164 8PZ 0.16187 0.10492 0.33360 -0.37741 -0.37741
|
|
165 9PX 0.14365 -0.60582 -0.84547 0.84547 0.23853
|
|
166 9PY 0.00000 -0.60582 -0.84547 0.23853 0.84547
|
|
167 9PZ 0.14365 0.60582 0.23853 -0.84547 -0.84547
|
|
168 10D 0 0.03540 0.00000 0.00357 0.00179 0.00179
|
|
169 10D+1 0.00000 0.00296 -0.03567 0.00895 0.03567
|
|
170 10D-1 0.07207 0.00296 -0.03567 0.03567 0.00895
|
|
171 10D+2 -0.02044 0.00000 0.00000 0.00309 -0.00309
|
|
172 10D-2 0.07207 -0.00296 0.00895 -0.03567 -0.03567
|
|
173 11D 0 -0.20243 0.00000 -0.02615 -0.01307 -0.01307
|
|
174 11D+1 0.00000 -0.06527 0.23193 -0.04725 -0.23193
|
|
175 11D-1 -0.45754 -0.06527 0.23193 -0.23193 -0.04725
|
|
176 11D+2 0.11688 0.00000 0.00000 -0.02264 0.02264
|
|
177 11D-2 -0.45754 0.06527 -0.04725 0.23193 0.23193
|
|
178 12D 0 0.12903 0.00000 0.12127 0.06064 0.06064
|
|
179 12D+1 0.00000 0.70597 0.10605 -0.77410 -0.10605
|
|
180 12D-1 0.61770 0.70597 0.10605 -0.10605 -0.77410
|
|
181 12D+2 -0.07450 0.00000 0.00000 0.10503 -0.10503
|
|
182 12D-2 0.61770 -0.70597 -0.77410 0.10605 0.10605
|
|
183 13F 0 0.03284 0.02997 0.00610 -0.03883 -0.03883
|
|
184 13F+1 -0.00660 0.01835 0.00501 -0.04255 -0.00374
|
|
185 13F-1 0.02630 0.01835 0.00501 -0.00374 -0.04255
|
|
186 13F+2 0.01710 0.00000 0.00000 0.02374 -0.02374
|
|
187 13F-2 0.00000 -0.06875 -0.03670 0.03670 0.03670
|
|
188 13F+3 0.03644 -0.02369 -0.04524 0.01616 0.00482
|
|
189 13F-3 -0.02037 0.02369 0.04524 -0.00482 -0.01616
|
|
190 14F 0 -0.30186 -0.28889 -0.07086 0.39914 0.39914
|
|
191 14F+1 0.04875 -0.17691 -0.07446 0.41439 0.04339
|
|
192 14F-1 -0.23121 -0.17691 -0.07446 0.04339 0.41439
|
|
193 14F+2 -0.17216 0.00000 0.00000 -0.21499 0.21499
|
|
194 14F-2 0.00000 0.67535 0.38956 -0.38956 -0.38956
|
|
195 14F+3 -0.34407 0.22839 0.44721 -0.18390 -0.05602
|
|
196 14F-3 0.17910 -0.22839 -0.44721 0.05602 0.18390
|
|
197 15G 0 0.00064 0.00257 -0.00518 0.00076 0.00076
|
|
198 15G+1 0.00038 -0.00013 -0.00044 0.00050 0.00012
|
|
199 15G-1 0.00032 -0.00013 -0.00044 0.00012 0.00050
|
|
200 15G+2 0.00057 0.00000 0.00000 0.00396 -0.00396
|
|
201 15G-2 -0.00084 -0.00036 -0.00141 0.00079 0.00079
|
|
202 15G+3 -0.00014 -0.00033 -0.00068 0.00132 0.00080
|
|
203 15G-3 -0.00077 0.00033 0.00068 -0.00080 -0.00132
|
|
204 15G+4 -0.00076 0.00217 0.00160 0.00363 0.00363
|
|
205 15G-4 0.00002 0.00000 0.00000 0.00017 -0.00017
|
|
206 4 H 1S 0.00000 -0.01579 -0.00163 0.00163 -0.00163
|
|
207 2S 0.00000 0.44593 0.05034 -0.05034 0.05034
|
|
208 3S 0.00000 0.45672 0.70226 -0.70226 0.70226
|
|
209 4S 0.00000 -0.34438 2.29728 -2.29728 2.29728
|
|
210 5S 0.00000 -0.74703 0.05714 -0.05714 0.05714
|
|
211 6PX -0.00292 0.00482 -0.01096 0.01096 0.01005
|
|
212 6PY 0.00000 -0.00482 0.01096 0.01005 0.01096
|
|
213 6PZ 0.00292 0.00482 0.01005 0.01096 -0.01096
|
|
214 7PX 0.01456 -0.04589 0.05482 -0.05482 -0.10017
|
|
215 7PY 0.00000 0.04589 -0.05482 -0.10017 -0.05482
|
|
216 7PZ -0.01456 -0.04589 -0.10017 -0.05482 0.05482
|
|
217 8PX -0.16187 -0.10492 0.37741 -0.37741 0.33360
|
|
218 8PY 0.00000 0.10492 -0.37741 0.33360 -0.37741
|
|
219 8PZ 0.16187 -0.10492 0.33360 -0.37741 0.37741
|
|
220 9PX -0.14365 -0.60582 0.84547 -0.84547 0.23853
|
|
221 9PY 0.00000 0.60582 -0.84547 0.23853 -0.84547
|
|
222 9PZ 0.14365 -0.60582 0.23853 -0.84547 0.84547
|
|
223 10D 0 -0.03540 0.00000 -0.00357 -0.00179 0.00179
|
|
224 10D+1 0.00000 -0.00296 -0.03567 0.00895 -0.03567
|
|
225 10D-1 -0.07207 0.00296 0.03567 -0.03567 0.00895
|
|
226 10D+2 0.02044 0.00000 0.00000 -0.00309 -0.00309
|
|
227 10D-2 0.07207 0.00296 0.00895 -0.03567 0.03567
|
|
228 11D 0 0.20243 0.00000 0.02615 0.01307 -0.01307
|
|
229 11D+1 0.00000 0.06527 0.23193 -0.04725 0.23193
|
|
230 11D-1 0.45754 -0.06527 -0.23193 0.23193 -0.04725
|
|
231 11D+2 -0.11688 0.00000 0.00000 0.02264 0.02264
|
|
232 11D-2 -0.45754 -0.06527 -0.04725 0.23193 -0.23193
|
|
233 12D 0 -0.12903 0.00000 -0.12127 -0.06064 0.06064
|
|
234 12D+1 0.00000 -0.70597 0.10605 -0.77410 0.10605
|
|
235 12D-1 -0.61770 0.70597 -0.10605 0.10605 -0.77410
|
|
236 12D+2 0.07450 0.00000 0.00000 -0.10503 -0.10503
|
|
237 12D-2 0.61770 0.70597 -0.77410 0.10605 -0.10605
|
|
238 13F 0 0.03284 -0.02997 0.00610 -0.03883 0.03883
|
|
239 13F+1 0.00660 0.01835 -0.00501 0.04255 -0.00374
|
|
240 13F-1 0.02630 -0.01835 0.00501 -0.00374 0.04255
|
|
241 13F+2 0.01710 0.00000 0.00000 0.02374 0.02374
|
|
242 13F-2 0.00000 -0.06875 0.03670 -0.03670 0.03670
|
|
243 13F+3 -0.03644 -0.02369 0.04524 -0.01616 0.00482
|
|
244 13F-3 -0.02037 -0.02369 0.04524 -0.00482 0.01616
|
|
245 14F 0 -0.30186 0.28889 -0.07086 0.39914 -0.39914
|
|
246 14F+1 -0.04875 -0.17691 0.07446 -0.41439 0.04339
|
|
247 14F-1 -0.23121 0.17691 -0.07446 0.04339 -0.41439
|
|
248 14F+2 -0.17216 0.00000 0.00000 -0.21499 -0.21499
|
|
249 14F-2 0.00000 0.67535 -0.38956 0.38956 -0.38956
|
|
250 14F+3 0.34407 0.22839 -0.44721 0.18390 -0.05602
|
|
251 14F-3 0.17910 0.22839 -0.44721 0.05602 -0.18390
|
|
252 15G 0 -0.00064 0.00257 0.00518 -0.00076 0.00076
|
|
253 15G+1 0.00038 0.00013 -0.00044 0.00050 -0.00012
|
|
254 15G-1 -0.00032 -0.00013 0.00044 -0.00012 0.00050
|
|
255 15G+2 -0.00057 0.00000 0.00000 -0.00396 -0.00396
|
|
256 15G-2 -0.00084 0.00036 -0.00141 0.00079 -0.00079
|
|
257 15G+3 -0.00014 0.00033 -0.00068 0.00132 -0.00080
|
|
258 15G-3 0.00077 0.00033 -0.00068 0.00080 -0.00132
|
|
259 15G+4 0.00076 0.00217 -0.00160 -0.00363 0.00363
|
|
260 15G-4 0.00002 0.00000 0.00000 0.00017 0.00017
|
|
261 5 H 1S 0.00000 -0.01579 -0.00163 -0.00163 0.00163
|
|
262 2S 0.00000 0.44593 0.05034 0.05034 -0.05034
|
|
263 3S 0.00000 0.45672 0.70226 0.70226 -0.70226
|
|
264 4S 0.00000 -0.34438 2.29728 2.29728 -2.29728
|
|
265 5S 0.00000 -0.74703 0.05714 0.05714 -0.05714
|
|
266 6PX -0.00292 -0.00482 0.01096 0.01096 0.01005
|
|
267 6PY 0.00000 0.00482 -0.01096 0.01005 0.01096
|
|
268 6PZ -0.00292 0.00482 0.01005 -0.01096 0.01096
|
|
269 7PX 0.01456 0.04589 -0.05482 -0.05482 -0.10017
|
|
270 7PY 0.00000 -0.04589 0.05482 -0.10017 -0.05482
|
|
271 7PZ 0.01456 -0.04589 -0.10017 0.05482 -0.05482
|
|
272 8PX -0.16187 0.10492 -0.37741 -0.37741 0.33360
|
|
273 8PY 0.00000 -0.10492 0.37741 0.33360 -0.37741
|
|
274 8PZ -0.16187 -0.10492 0.33360 0.37741 -0.37741
|
|
275 9PX -0.14365 0.60582 -0.84547 -0.84547 0.23853
|
|
276 9PY 0.00000 -0.60582 0.84547 0.23853 -0.84547
|
|
277 9PZ -0.14365 -0.60582 0.23853 0.84547 -0.84547
|
|
278 10D 0 0.03540 0.00000 -0.00357 0.00179 -0.00179
|
|
279 10D+1 0.00000 0.00296 0.03567 0.00895 -0.03567
|
|
280 10D-1 -0.07207 -0.00296 -0.03567 -0.03567 0.00895
|
|
281 10D+2 -0.02044 0.00000 0.00000 0.00309 0.00309
|
|
282 10D-2 -0.07207 0.00296 0.00895 0.03567 -0.03567
|
|
283 11D 0 -0.20243 0.00000 0.02615 -0.01307 0.01307
|
|
284 11D+1 0.00000 -0.06527 -0.23193 -0.04725 0.23193
|
|
285 11D-1 0.45754 0.06527 0.23193 0.23193 -0.04725
|
|
286 11D+2 0.11688 0.00000 0.00000 -0.02264 -0.02264
|
|
287 11D-2 0.45754 -0.06527 -0.04725 -0.23193 0.23193
|
|
288 12D 0 0.12903 0.00000 -0.12127 0.06064 -0.06064
|
|
289 12D+1 0.00000 0.70597 -0.10605 -0.77410 0.10605
|
|
290 12D-1 -0.61770 -0.70597 0.10605 0.10605 -0.77410
|
|
291 12D+2 -0.07450 0.00000 0.00000 0.10503 0.10503
|
|
292 12D-2 -0.61770 0.70597 -0.77410 -0.10605 0.10605
|
|
293 13F 0 -0.03284 -0.02997 0.00610 0.03883 -0.03883
|
|
294 13F+1 0.00660 -0.01835 0.00501 0.04255 -0.00374
|
|
295 13F-1 0.02630 0.01835 -0.00501 -0.00374 0.04255
|
|
296 13F+2 -0.01710 0.00000 0.00000 -0.02374 -0.02374
|
|
297 13F-2 0.00000 -0.06875 0.03670 0.03670 -0.03670
|
|
298 13F+3 -0.03644 0.02369 -0.04524 -0.01616 0.00482
|
|
299 13F-3 -0.02037 0.02369 -0.04524 -0.00482 0.01616
|
|
300 14F 0 0.30186 0.28889 -0.07086 -0.39914 0.39914
|
|
301 14F+1 -0.04875 0.17691 -0.07446 -0.41439 0.04339
|
|
302 14F-1 -0.23121 -0.17691 0.07446 0.04339 -0.41439
|
|
303 14F+2 0.17216 0.00000 0.00000 0.21499 0.21499
|
|
304 14F-2 0.00000 0.67535 -0.38956 -0.38956 0.38956
|
|
305 14F+3 0.34407 -0.22839 0.44721 0.18390 -0.05602
|
|
306 14F-3 0.17910 -0.22839 0.44721 0.05602 -0.18390
|
|
307 15G 0 0.00064 0.00257 0.00518 0.00076 -0.00076
|
|
308 15G+1 0.00038 -0.00013 0.00044 0.00050 -0.00012
|
|
309 15G-1 -0.00032 0.00013 -0.00044 -0.00012 0.00050
|
|
310 15G+2 0.00057 0.00000 0.00000 0.00396 0.00396
|
|
311 15G-2 0.00084 0.00036 -0.00141 -0.00079 0.00079
|
|
312 15G+3 -0.00014 -0.00033 0.00068 0.00132 -0.00080
|
|
313 15G-3 0.00077 -0.00033 0.00068 0.00080 -0.00132
|
|
314 15G+4 -0.00076 0.00217 -0.00160 0.00363 -0.00363
|
|
315 15G-4 -0.00002 0.00000 0.00000 -0.00017 -0.00017
|
|
166 167 168 169 170
|
|
(E)--V (E)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 5.18924 5.18924 5.31547 5.31547 5.31547
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.01825 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.01825 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.01825
|
|
11 9PX 0.00000 0.00000 -0.36481 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.36481 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.36481
|
|
14 10PX 0.00000 0.00000 -2.19820 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 -2.19820 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 -2.19820
|
|
17 11PX 0.00000 0.00000 7.65494 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 7.65494 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 7.65494
|
|
20 12PX 0.00000 0.00000 3.97510 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 3.97510 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 3.97510
|
|
23 13PX 0.00000 0.00000 -0.04178 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 -0.04178 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.04178
|
|
26 14D 0 0.05717 1.07895 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.40402 0.00000
|
|
28 14D-1 0.00000 0.00000 0.40402 0.00000 0.00000
|
|
29 14D+2 1.07895 -0.05717 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.40402
|
|
31 15D 0 0.19867 3.74930 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 2.58321 0.00000
|
|
33 15D-1 0.00000 0.00000 2.58321 0.00000 0.00000
|
|
34 15D+2 3.74930 -0.19867 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 2.58321
|
|
36 16D 0 -0.02200 -0.41527 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.20639 0.00000
|
|
38 16D-1 0.00000 0.00000 0.20639 0.00000 0.00000
|
|
39 16D+2 -0.41527 0.02200 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.20639
|
|
41 17D 0 0.00836 0.15783 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.12018 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.12018 0.00000 0.00000
|
|
44 17D+2 0.15783 -0.00836 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 -0.12018
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 -0.04787
|
|
47 18F+1 0.00000 0.00000 0.02931 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.02931 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 -0.03784 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.03784 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.84647
|
|
54 19F+1 0.00000 0.00000 0.51835 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.51835 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 -0.66919 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.66919 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.02061
|
|
61 20F+1 0.00000 0.00000 -0.01262 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 -0.01262 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.01630 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 -0.01630 0.00000
|
|
67 21G 0 -0.03401 -0.64185 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 -0.11446 0.00000
|
|
69 21G-1 0.00000 0.00000 -0.11446 0.00000 0.00000
|
|
70 21G+2 0.99435 -0.05269 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.32373
|
|
72 21G+3 0.00000 0.00000 0.00000 -0.30282 0.00000
|
|
73 21G-3 0.00000 0.00000 0.30282 0.00000 0.00000
|
|
74 21G+4 0.04024 0.75945 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.03717 -0.70158 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 -0.35570 0.00000
|
|
78 22G-1 0.00000 0.00000 -0.35570 0.00000 0.00000
|
|
79 22G+2 1.08688 -0.05759 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 1.00607
|
|
81 22G+3 0.00000 0.00000 0.00000 -0.94109 0.00000
|
|
82 22G-3 0.00000 0.00000 0.94109 0.00000 0.00000
|
|
83 22G+4 0.04399 0.83012 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 -0.02891
|
|
86 23H+1 0.00000 0.00000 -0.20396 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 -0.20396 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.02355 0.44445 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 -0.24869 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.24869 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 -0.33162
|
|
93 23H-4 0.44445 -0.02355 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.08582 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 -0.08582 0.00000
|
|
96 2 H 1S 0.00000 0.00000 -0.01559 -0.01559 -0.01559
|
|
97 2S 0.00000 0.00000 0.39630 0.39630 0.39630
|
|
98 3S 0.00000 0.00000 -1.79369 -1.79369 -1.79369
|
|
99 4S 0.00000 0.00000 -3.04074 -3.04074 -3.04074
|
|
100 5S 0.00000 0.00000 0.04104 0.04104 0.04104
|
|
101 6PX 0.01388 -0.00902 0.03542 0.00353 0.00353
|
|
102 6PY -0.01475 -0.00751 0.00353 0.03542 0.00353
|
|
103 6PZ 0.00088 0.01653 0.00353 0.00353 0.03542
|
|
104 7PX -0.10650 0.06925 -0.26647 -0.03043 -0.03043
|
|
105 7PY 0.11322 0.05761 -0.03043 -0.26647 -0.03043
|
|
106 7PZ -0.00672 -0.12685 -0.03043 -0.03043 -0.26647
|
|
107 8PX -0.26886 0.17482 0.78105 0.67069 0.67069
|
|
108 8PY 0.28583 0.14543 0.67069 0.78105 0.67069
|
|
109 8PZ -0.01697 -0.32025 0.67069 0.67069 0.78105
|
|
110 9PX -0.99242 0.64530 0.45455 1.38127 1.38127
|
|
111 9PY 1.05506 0.53681 1.38127 0.45455 1.38127
|
|
112 9PZ -0.06264 -1.18212 1.38127 1.38127 0.45455
|
|
113 10D 0 0.00222 0.04184 -0.03996 -0.03996 0.07992
|
|
114 10D+1 0.02274 0.01157 -0.03741 0.02159 -0.03741
|
|
115 10D-1 -0.02139 0.01391 0.02159 -0.03741 -0.03741
|
|
116 10D+2 0.04184 -0.00222 0.06921 -0.06921 0.00000
|
|
117 10D-2 -0.00135 -0.02547 -0.03741 -0.03741 0.02159
|
|
118 11D 0 -0.01602 -0.30239 0.26455 0.26455 -0.52910
|
|
119 11D+1 -0.16472 -0.08381 0.26918 -0.08105 0.26918
|
|
120 11D-1 0.15495 -0.10075 -0.08105 0.26918 0.26918
|
|
121 11D+2 -0.30239 0.01602 -0.45822 0.45822 0.00000
|
|
122 11D-2 0.00978 0.18456 0.26918 0.26918 -0.08105
|
|
123 12D 0 0.07073 1.33489 -0.43236 -0.43236 0.86473
|
|
124 12D+1 0.40016 0.20360 -0.58969 -0.73526 -0.58969
|
|
125 12D-1 -0.37640 0.24475 -0.73526 -0.58969 -0.58969
|
|
126 12D+2 1.33489 -0.07073 0.74887 -0.74887 0.00000
|
|
127 12D-2 -0.02376 -0.44835 -0.58969 -0.58969 -0.73526
|
|
128 13F 0 0.00310 0.05858 -0.00302 -0.00302 0.03168
|
|
129 13F+1 -0.02016 0.03489 -0.01940 -0.02245 0.02616
|
|
130 13F-1 0.02374 0.03256 -0.02245 -0.01940 0.02616
|
|
131 13F+2 0.02306 -0.00122 0.03074 -0.03074 0.00000
|
|
132 13F-2 0.00000 0.00000 -0.00988 -0.00988 -0.00988
|
|
133 13F+3 0.04659 -0.01343 0.02505 -0.02122 0.01644
|
|
134 13F-3 0.04774 0.00843 0.02122 -0.02505 -0.01644
|
|
135 14F 0 -0.02922 -0.55151 0.00167 0.00167 -0.35303
|
|
136 14F+1 0.17607 -0.34964 0.21618 0.22745 -0.22949
|
|
137 14F-1 -0.21203 -0.32908 0.22745 0.21618 -0.22949
|
|
138 14F+2 -0.24902 0.01320 -0.28900 0.28900 0.00000
|
|
139 14F-2 0.00000 0.00000 0.17114 0.17114 0.17114
|
|
140 14F+3 -0.44929 0.10999 -0.27909 0.17829 -0.17566
|
|
141 14F-3 -0.45840 -0.06189 -0.17829 0.27909 0.17566
|
|
142 15G 0 -0.00037 -0.00690 0.00316 0.00316 0.00073
|
|
143 15G+1 0.00108 0.00128 0.00219 0.00168 0.00290
|
|
144 15G-1 -0.00094 0.00139 0.00168 0.00219 0.00290
|
|
145 15G+2 0.01068 -0.00057 0.00217 -0.00217 0.00000
|
|
146 15G-2 0.00023 0.00437 -0.00718 -0.00718 -0.00475
|
|
147 15G+3 0.00376 0.00164 0.00685 0.00445 0.00659
|
|
148 15G-3 0.00356 -0.00202 -0.00445 -0.00685 -0.00659
|
|
149 15G+4 0.00043 0.00816 0.00103 0.00103 0.00390
|
|
150 15G-4 0.00069 -0.00004 0.00038 -0.00038 0.00000
|
|
151 3 H 1S 0.00000 0.00000 0.01559 0.01559 -0.01559
|
|
152 2S 0.00000 0.00000 -0.39630 -0.39630 0.39630
|
|
153 3S 0.00000 0.00000 1.79369 1.79369 -1.79369
|
|
154 4S 0.00000 0.00000 3.04074 3.04074 -3.04074
|
|
155 5S 0.00000 0.00000 -0.04104 -0.04104 0.04104
|
|
156 6PX -0.01388 0.00902 0.03542 0.00353 -0.00353
|
|
157 6PY 0.01475 0.00751 0.00353 0.03542 -0.00353
|
|
158 6PZ 0.00088 0.01653 -0.00353 -0.00353 0.03542
|
|
159 7PX 0.10650 -0.06925 -0.26647 -0.03043 0.03043
|
|
160 7PY -0.11322 -0.05761 -0.03043 -0.26647 0.03043
|
|
161 7PZ -0.00672 -0.12685 0.03043 0.03043 -0.26647
|
|
162 8PX 0.26886 -0.17482 0.78105 0.67069 -0.67069
|
|
163 8PY -0.28583 -0.14543 0.67069 0.78105 -0.67069
|
|
164 8PZ -0.01697 -0.32025 -0.67069 -0.67069 0.78105
|
|
165 9PX 0.99242 -0.64530 0.45455 1.38127 -1.38127
|
|
166 9PY -1.05506 -0.53681 1.38127 0.45455 -1.38127
|
|
167 9PZ -0.06264 -1.18212 -1.38127 -1.38127 0.45455
|
|
168 10D 0 0.00222 0.04184 0.03996 0.03996 0.07992
|
|
169 10D+1 -0.02274 -0.01157 -0.03741 0.02159 0.03741
|
|
170 10D-1 0.02139 -0.01391 0.02159 -0.03741 0.03741
|
|
171 10D+2 0.04184 -0.00222 -0.06921 0.06921 0.00000
|
|
172 10D-2 -0.00135 -0.02547 0.03741 0.03741 0.02159
|
|
173 11D 0 -0.01602 -0.30239 -0.26455 -0.26455 -0.52910
|
|
174 11D+1 0.16472 0.08381 0.26918 -0.08105 -0.26918
|
|
175 11D-1 -0.15495 0.10075 -0.08105 0.26918 -0.26918
|
|
176 11D+2 -0.30239 0.01602 0.45822 -0.45822 0.00000
|
|
177 11D-2 0.00978 0.18456 -0.26918 -0.26918 -0.08105
|
|
178 12D 0 0.07073 1.33489 0.43236 0.43236 0.86473
|
|
179 12D+1 -0.40016 -0.20360 -0.58969 -0.73526 0.58969
|
|
180 12D-1 0.37640 -0.24475 -0.73526 -0.58969 0.58969
|
|
181 12D+2 1.33489 -0.07073 -0.74887 0.74887 0.00000
|
|
182 12D-2 -0.02376 -0.44835 0.58969 0.58969 -0.73526
|
|
183 13F 0 0.00310 0.05858 0.00302 0.00302 0.03168
|
|
184 13F+1 0.02016 -0.03489 -0.01940 -0.02245 -0.02616
|
|
185 13F-1 -0.02374 -0.03256 -0.02245 -0.01940 -0.02616
|
|
186 13F+2 0.02306 -0.00122 -0.03074 0.03074 0.00000
|
|
187 13F-2 0.00000 0.00000 0.00988 0.00988 -0.00988
|
|
188 13F+3 -0.04659 0.01343 0.02505 -0.02122 -0.01644
|
|
189 13F-3 -0.04774 -0.00843 0.02122 -0.02505 0.01644
|
|
190 14F 0 -0.02922 -0.55151 -0.00167 -0.00167 -0.35303
|
|
191 14F+1 -0.17607 0.34964 0.21618 0.22745 0.22949
|
|
192 14F-1 0.21203 0.32908 0.22745 0.21618 0.22949
|
|
193 14F+2 -0.24902 0.01320 0.28900 -0.28900 0.00000
|
|
194 14F-2 0.00000 0.00000 -0.17114 -0.17114 0.17114
|
|
195 14F+3 0.44929 -0.10999 -0.27909 0.17829 0.17566
|
|
196 14F-3 0.45840 0.06189 -0.17829 0.27909 -0.17566
|
|
197 15G 0 -0.00037 -0.00690 -0.00316 -0.00316 0.00073
|
|
198 15G+1 -0.00108 -0.00128 0.00219 0.00168 -0.00290
|
|
199 15G-1 0.00094 -0.00139 0.00168 0.00219 -0.00290
|
|
200 15G+2 0.01068 -0.00057 -0.00217 0.00217 0.00000
|
|
201 15G-2 0.00023 0.00437 0.00718 0.00718 -0.00475
|
|
202 15G+3 -0.00376 -0.00164 0.00685 0.00445 -0.00659
|
|
203 15G-3 -0.00356 0.00202 -0.00445 -0.00685 0.00659
|
|
204 15G+4 0.00043 0.00816 -0.00103 -0.00103 0.00390
|
|
205 15G-4 0.00069 -0.00004 -0.00038 0.00038 0.00000
|
|
206 4 H 1S 0.00000 0.00000 0.01559 -0.01559 0.01559
|
|
207 2S 0.00000 0.00000 -0.39630 0.39630 -0.39630
|
|
208 3S 0.00000 0.00000 1.79369 -1.79369 1.79369
|
|
209 4S 0.00000 0.00000 3.04074 -3.04074 3.04074
|
|
210 5S 0.00000 0.00000 -0.04104 0.04104 -0.04104
|
|
211 6PX -0.01388 0.00902 0.03542 -0.00353 0.00353
|
|
212 6PY -0.01475 -0.00751 -0.00353 0.03542 -0.00353
|
|
213 6PZ -0.00088 -0.01653 0.00353 -0.00353 0.03542
|
|
214 7PX 0.10650 -0.06925 -0.26647 0.03043 -0.03043
|
|
215 7PY 0.11322 0.05761 0.03043 -0.26647 0.03043
|
|
216 7PZ 0.00672 0.12685 -0.03043 0.03043 -0.26647
|
|
217 8PX 0.26886 -0.17482 0.78105 -0.67069 0.67069
|
|
218 8PY 0.28583 0.14543 -0.67069 0.78105 -0.67069
|
|
219 8PZ 0.01697 0.32025 0.67069 -0.67069 0.78105
|
|
220 9PX 0.99242 -0.64530 0.45455 -1.38127 1.38127
|
|
221 9PY 1.05506 0.53681 -1.38127 0.45455 -1.38127
|
|
222 9PZ 0.06264 1.18212 1.38127 -1.38127 0.45455
|
|
223 10D 0 0.00222 0.04184 0.03996 -0.03996 -0.07992
|
|
224 10D+1 0.02274 0.01157 0.03741 0.02159 0.03741
|
|
225 10D-1 0.02139 -0.01391 0.02159 0.03741 -0.03741
|
|
226 10D+2 0.04184 -0.00222 -0.06921 -0.06921 0.00000
|
|
227 10D-2 0.00135 0.02547 -0.03741 0.03741 0.02159
|
|
228 11D 0 -0.01602 -0.30239 -0.26455 0.26455 0.52910
|
|
229 11D+1 -0.16472 -0.08381 -0.26918 -0.08105 -0.26918
|
|
230 11D-1 -0.15495 0.10075 -0.08105 -0.26918 0.26918
|
|
231 11D+2 -0.30239 0.01602 0.45822 0.45822 0.00000
|
|
232 11D-2 -0.00978 -0.18456 0.26918 -0.26918 -0.08105
|
|
233 12D 0 0.07073 1.33489 0.43236 -0.43236 -0.86473
|
|
234 12D+1 0.40016 0.20360 0.58969 -0.73526 0.58969
|
|
235 12D-1 0.37640 -0.24475 -0.73526 0.58969 -0.58969
|
|
236 12D+2 1.33489 -0.07073 -0.74887 -0.74887 0.00000
|
|
237 12D-2 0.02376 0.44835 -0.58969 0.58969 -0.73526
|
|
238 13F 0 -0.00310 -0.05858 -0.00302 0.00302 0.03168
|
|
239 13F+1 0.02016 -0.03489 -0.01940 0.02245 0.02616
|
|
240 13F-1 0.02374 0.03256 0.02245 -0.01940 -0.02616
|
|
241 13F+2 -0.02306 0.00122 0.03074 0.03074 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00988 -0.00988 0.00988
|
|
243 13F+3 -0.04659 0.01343 0.02505 0.02122 0.01644
|
|
244 13F-3 0.04774 0.00843 -0.02122 -0.02505 0.01644
|
|
245 14F 0 0.02922 0.55151 0.00167 -0.00167 -0.35303
|
|
246 14F+1 -0.17607 0.34964 0.21618 -0.22745 -0.22949
|
|
247 14F-1 -0.21203 -0.32908 -0.22745 0.21618 0.22949
|
|
248 14F+2 0.24902 -0.01320 -0.28900 -0.28900 0.00000
|
|
249 14F-2 0.00000 0.00000 -0.17114 0.17114 -0.17114
|
|
250 14F+3 0.44929 -0.10999 -0.27909 -0.17829 -0.17566
|
|
251 14F-3 -0.45840 -0.06189 0.17829 0.27909 -0.17566
|
|
252 15G 0 -0.00037 -0.00690 -0.00316 0.00316 -0.00073
|
|
253 15G+1 0.00108 0.00128 -0.00219 0.00168 -0.00290
|
|
254 15G-1 0.00094 -0.00139 0.00168 -0.00219 0.00290
|
|
255 15G+2 0.01068 -0.00057 -0.00217 -0.00217 0.00000
|
|
256 15G-2 -0.00023 -0.00437 -0.00718 0.00718 -0.00475
|
|
257 15G+3 0.00376 0.00164 -0.00685 0.00445 -0.00659
|
|
258 15G-3 -0.00356 0.00202 -0.00445 0.00685 -0.00659
|
|
259 15G+4 0.00043 0.00816 -0.00103 0.00103 -0.00390
|
|
260 15G-4 -0.00069 0.00004 0.00038 0.00038 0.00000
|
|
261 5 H 1S 0.00000 0.00000 -0.01559 0.01559 0.01559
|
|
262 2S 0.00000 0.00000 0.39630 -0.39630 -0.39630
|
|
263 3S 0.00000 0.00000 -1.79369 1.79369 1.79369
|
|
264 4S 0.00000 0.00000 -3.04074 3.04074 3.04074
|
|
265 5S 0.00000 0.00000 0.04104 -0.04104 -0.04104
|
|
266 6PX 0.01388 -0.00902 0.03542 -0.00353 -0.00353
|
|
267 6PY 0.01475 0.00751 -0.00353 0.03542 0.00353
|
|
268 6PZ -0.00088 -0.01653 -0.00353 0.00353 0.03542
|
|
269 7PX -0.10650 0.06925 -0.26647 0.03043 0.03043
|
|
270 7PY -0.11322 -0.05761 0.03043 -0.26647 -0.03043
|
|
271 7PZ 0.00672 0.12685 0.03043 -0.03043 -0.26647
|
|
272 8PX -0.26886 0.17482 0.78105 -0.67069 -0.67069
|
|
273 8PY -0.28583 -0.14543 -0.67069 0.78105 0.67069
|
|
274 8PZ 0.01697 0.32025 -0.67069 0.67069 0.78105
|
|
275 9PX -0.99242 0.64530 0.45455 -1.38127 -1.38127
|
|
276 9PY -1.05506 -0.53681 -1.38127 0.45455 1.38127
|
|
277 9PZ 0.06264 1.18212 -1.38127 1.38127 0.45455
|
|
278 10D 0 0.00222 0.04184 -0.03996 0.03996 -0.07992
|
|
279 10D+1 -0.02274 -0.01157 0.03741 0.02159 -0.03741
|
|
280 10D-1 -0.02139 0.01391 0.02159 0.03741 0.03741
|
|
281 10D+2 0.04184 -0.00222 0.06921 0.06921 0.00000
|
|
282 10D-2 0.00135 0.02547 0.03741 -0.03741 0.02159
|
|
283 11D 0 -0.01602 -0.30239 0.26455 -0.26455 0.52910
|
|
284 11D+1 0.16472 0.08381 -0.26918 -0.08105 0.26918
|
|
285 11D-1 0.15495 -0.10075 -0.08105 -0.26918 -0.26918
|
|
286 11D+2 -0.30239 0.01602 -0.45822 -0.45822 0.00000
|
|
287 11D-2 -0.00978 -0.18456 -0.26918 0.26918 -0.08105
|
|
288 12D 0 0.07073 1.33489 -0.43236 0.43236 -0.86473
|
|
289 12D+1 -0.40016 -0.20360 0.58969 -0.73526 -0.58969
|
|
290 12D-1 -0.37640 0.24475 -0.73526 0.58969 0.58969
|
|
291 12D+2 1.33489 -0.07073 0.74887 0.74887 0.00000
|
|
292 12D-2 0.02376 0.44835 0.58969 -0.58969 -0.73526
|
|
293 13F 0 -0.00310 -0.05858 0.00302 -0.00302 0.03168
|
|
294 13F+1 -0.02016 0.03489 -0.01940 0.02245 -0.02616
|
|
295 13F-1 -0.02374 -0.03256 0.02245 -0.01940 0.02616
|
|
296 13F+2 -0.02306 0.00122 -0.03074 -0.03074 0.00000
|
|
297 13F-2 0.00000 0.00000 -0.00988 0.00988 0.00988
|
|
298 13F+3 0.04659 -0.01343 0.02505 0.02122 -0.01644
|
|
299 13F-3 -0.04774 -0.00843 -0.02122 -0.02505 -0.01644
|
|
300 14F 0 0.02922 0.55151 -0.00167 0.00167 -0.35303
|
|
301 14F+1 0.17607 -0.34964 0.21618 -0.22745 0.22949
|
|
302 14F-1 0.21203 0.32908 -0.22745 0.21618 -0.22949
|
|
303 14F+2 0.24902 -0.01320 0.28900 0.28900 0.00000
|
|
304 14F-2 0.00000 0.00000 0.17114 -0.17114 -0.17114
|
|
305 14F+3 -0.44929 0.10999 -0.27909 -0.17829 0.17566
|
|
306 14F-3 0.45840 0.06189 0.17829 0.27909 0.17566
|
|
307 15G 0 -0.00037 -0.00690 0.00316 -0.00316 -0.00073
|
|
308 15G+1 -0.00108 -0.00128 -0.00219 0.00168 0.00290
|
|
309 15G-1 -0.00094 0.00139 0.00168 -0.00219 -0.00290
|
|
310 15G+2 0.01068 -0.00057 0.00217 0.00217 0.00000
|
|
311 15G-2 -0.00023 -0.00437 0.00718 -0.00718 -0.00475
|
|
312 15G+3 -0.00376 -0.00164 -0.00685 0.00445 0.00659
|
|
313 15G-3 0.00356 -0.00202 -0.00445 0.00685 0.00659
|
|
314 15G+4 0.00043 0.00816 0.00103 -0.00103 -0.00390
|
|
315 15G-4 -0.00069 0.00004 -0.00038 -0.00038 0.00000
|
|
171 172 173 174 175
|
|
(T1)--V (T1)--V (T1)--V (E)--V (E)--V
|
|
Eigenvalues -- 5.32816 5.32816 5.32816 5.42265 5.42265
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.29592 0.37303
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.37303 -0.29592
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 1.45937 1.83966
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 1.83966 -1.45937
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.37494 -0.47265
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 -0.47265 0.37494
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.16013 0.20185
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.20185 -0.16013
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.31811 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.31811 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.40239 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.24641 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.24641 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.63123 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.63123 0.00000 0.00000 0.00000
|
|
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|
307 15G 0 0.00053 -0.00053 0.00000 -0.00221 -0.00278
|
|
308 15G+1 0.00132 -0.00169 0.00054 -0.00330 -0.00172
|
|
309 15G-1 -0.00169 0.00132 0.00054 0.00092 0.00361
|
|
310 15G+2 -0.00047 -0.00047 0.00095 0.00431 -0.00342
|
|
311 15G-2 0.00109 -0.00109 0.00000 -0.00530 -0.00668
|
|
312 15G+3 0.00067 0.00064 -0.00138 -0.00777 0.00198
|
|
313 15G-3 -0.00064 -0.00067 0.00138 0.00370 -0.00712
|
|
314 15G+4 -0.00063 0.00063 0.00000 0.00261 0.00329
|
|
315 15G-4 0.00100 0.00100 -0.00181 -0.00183 0.00145
|
|
176 177 178 179 180
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (T1)--V
|
|
Eigenvalues -- 5.43449 5.49617 5.49617 5.49617 5.58965
|
|
1 1 Si 1S -0.17451 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.02539 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -2.60870 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -7.11041 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.65036 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 43.30676 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.18662 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.03132 0.00000 0.00000
|
|
9 8PY 0.00000 0.03132 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.03132 0.00000
|
|
11 9PX 0.00000 0.00000 -0.18332 0.00000 0.00000
|
|
12 9PY 0.00000 -0.18332 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 -0.18332 0.00000
|
|
14 10PX 0.00000 0.00000 -1.01801 0.00000 0.00000
|
|
15 10PY 0.00000 -1.01801 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 -1.01801 0.00000
|
|
17 11PX 0.00000 0.00000 3.62678 0.00000 0.00000
|
|
18 11PY 0.00000 3.62678 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 3.62678 0.00000
|
|
20 12PX 0.00000 0.00000 0.10309 0.00000 0.00000
|
|
21 12PY 0.00000 0.10309 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.10309 0.00000
|
|
23 13PX 0.00000 0.00000 -0.12741 0.00000 0.00000
|
|
24 13PY 0.00000 -0.12741 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.12741 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 -1.43909 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 -1.43909 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 -1.43909 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 -0.98673 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 -0.98673 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 -0.98673 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.39042 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.39042 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.39042 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.17362 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.17362 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 -0.17362 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 1.28463 0.00000
|
|
47 18F+1 0.00000 0.00000 -0.78667 0.00000 0.85078
|
|
48 18F-1 0.00000 -0.78667 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 2.15745 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 1.01559 0.00000 0.65901
|
|
52 18F-3 0.00000 -1.01559 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.71367 0.00000
|
|
54 19F+1 0.00000 0.00000 -0.43703 0.00000 0.59099
|
|
55 19F-1 0.00000 -0.43703 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 5.28162 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.56421 0.00000 0.45778
|
|
59 19F-3 0.00000 -0.56421 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.26751 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.16382 0.00000 -0.56835
|
|
62 20F-1 0.00000 -0.16382 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 -0.01896 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.21149 0.00000 -0.44024
|
|
66 20F-3 0.00000 -0.21149 0.00000 0.00000 0.00000
|
|
67 21G 0 -1.07703 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.15389 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.15389 0.00000 1.26289
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 -0.43527 0.00000
|
|
72 21G+3 0.00000 0.40716 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 -0.40716 0.00000 0.47733
|
|
74 21G+4 -0.91026 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.31803 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.25668 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 -0.25668 0.00000 -0.18876
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.72600 0.00000
|
|
81 22G+3 0.00000 -0.67911 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.67911 0.00000 -0.07134
|
|
83 22G+4 -0.26879 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 -0.11324 0.00000
|
|
86 23H+1 0.00000 0.00000 0.13467 0.00000 0.77436
|
|
87 23H-1 0.00000 0.13467 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.32236 0.00000 -0.35846
|
|
91 23H-3 0.00000 -0.32236 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.33080 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.01406 0.00000 -0.80154
|
|
95 23H-5 0.00000 -0.01406 0.00000 0.00000 0.00000
|
|
96 2 H 1S -0.01684 -0.00268 -0.00268 -0.00268 0.00000
|
|
97 2S 0.96751 0.13224 0.13224 0.13224 0.00000
|
|
98 3S -4.71860 0.63379 0.63379 0.63379 0.00000
|
|
99 4S -10.67001 -0.56978 -0.56978 -0.56978 0.00000
|
|
100 5S 0.39153 0.12052 0.12052 0.12052 0.00000
|
|
101 6PX 0.01458 -0.00818 0.03234 -0.00818 0.00000
|
|
102 6PY 0.01458 0.03234 -0.00818 -0.00818 0.00490
|
|
103 6PZ 0.01458 -0.00818 -0.00818 0.03234 -0.00490
|
|
104 7PX -0.09238 0.06690 -0.23299 0.06690 0.00000
|
|
105 7PY -0.09238 -0.23299 0.06690 0.06690 -0.03431
|
|
106 7PZ -0.09238 0.06690 0.06690 -0.23299 0.03431
|
|
107 8PX 1.00843 -0.05684 0.07536 -0.05684 0.00000
|
|
108 8PY 1.00843 0.07536 -0.05684 -0.05684 0.17866
|
|
109 8PZ 1.00843 -0.05684 -0.05684 0.07536 -0.17866
|
|
110 9PX 3.09679 1.01605 -0.38608 1.01605 0.00000
|
|
111 9PY 3.09679 -0.38608 1.01605 1.01605 0.61083
|
|
112 9PZ 3.09679 1.01605 1.01605 -0.38608 -0.61083
|
|
113 10D 0 0.00000 0.02643 0.02643 -0.05285 0.07411
|
|
114 10D+1 -0.04828 -0.10217 0.01810 0.01810 -0.01918
|
|
115 10D-1 -0.04828 0.01810 -0.10217 0.01810 0.00000
|
|
116 10D+2 0.00000 0.04577 -0.04577 0.00000 0.04279
|
|
117 10D-2 -0.04828 0.01810 0.01810 -0.10217 0.01918
|
|
118 11D 0 0.00000 -0.16049 -0.16049 0.32098 -0.49770
|
|
119 11D+1 0.37179 0.71249 -0.09365 -0.09365 0.11860
|
|
120 11D-1 0.37179 -0.09365 0.71249 -0.09365 0.00000
|
|
121 11D+2 0.00000 -0.27797 0.27797 0.00000 -0.28735
|
|
122 11D-2 0.37179 -0.09365 -0.09365 0.71249 -0.11860
|
|
123 12D 0 0.00000 -0.13522 -0.13522 0.27043 0.21547
|
|
124 12D+1 -1.03332 -1.11754 0.10371 0.10371 0.27411
|
|
125 12D-1 -1.03332 0.10371 -1.11754 0.10371 0.00000
|
|
126 12D+2 0.00000 -0.23420 0.23420 0.00000 0.12440
|
|
127 12D-2 -1.03332 0.10371 0.10371 -1.11754 -0.27411
|
|
128 13F 0 0.00372 -0.00368 -0.00368 0.00516 -0.03910
|
|
129 13F+1 -0.00228 -0.02148 -0.00316 0.02599 0.00677
|
|
130 13F-1 -0.00228 -0.00316 -0.02148 0.02599 -0.02959
|
|
131 13F+2 0.00000 -0.03002 0.03002 0.00000 -0.00714
|
|
132 13F-2 -0.01867 0.00415 0.00415 0.00415 0.00000
|
|
133 13F+3 0.00294 -0.02129 0.00408 0.01547 0.00524
|
|
134 13F-3 -0.00294 -0.00408 0.02129 -0.01547 -0.02654
|
|
135 14F 0 -0.05413 0.03094 0.03094 -0.02864 0.38479
|
|
136 14F+1 0.03315 0.22550 0.01754 -0.26340 -0.06458
|
|
137 14F-1 0.03315 0.01754 0.22550 -0.26340 0.27973
|
|
138 14F+2 0.00000 0.30921 -0.30921 0.00000 0.05578
|
|
139 14F-2 0.23131 -0.04778 -0.04778 -0.04778 0.00000
|
|
140 14F+3 -0.04279 0.21382 -0.02264 -0.16489 -0.05002
|
|
141 14F-3 0.04279 0.02264 -0.21382 0.16489 0.27005
|
|
142 15G 0 0.00703 0.00125 0.00125 0.00288 -0.00056
|
|
143 15G+1 0.00214 0.00072 -0.00153 0.00474 -0.00280
|
|
144 15G-1 0.00214 -0.00153 0.00072 0.00474 0.00606
|
|
145 15G+2 0.00000 0.00146 -0.00146 0.00000 0.00050
|
|
146 15G-2 -0.00606 -0.00454 -0.00454 -0.00204 0.00216
|
|
147 15G+3 0.00567 0.00190 0.00543 0.00306 0.00337
|
|
148 15G-3 -0.00567 -0.00543 -0.00190 -0.00306 0.00229
|
|
149 15G+4 0.00594 0.00216 0.00216 0.00023 0.00066
|
|
150 15G-4 0.00000 -0.00335 0.00335 0.00000 -0.00381
|
|
151 3 H 1S -0.01684 0.00268 0.00268 -0.00268 0.00000
|
|
152 2S 0.96751 -0.13224 -0.13224 0.13224 0.00000
|
|
153 3S -4.71860 -0.63379 -0.63379 0.63379 0.00000
|
|
154 4S -10.67001 0.56978 0.56978 -0.56978 0.00000
|
|
155 5S 0.39153 -0.12052 -0.12052 0.12052 0.00000
|
|
156 6PX -0.01458 -0.00818 0.03234 0.00818 0.00000
|
|
157 6PY -0.01458 0.03234 -0.00818 0.00818 0.00490
|
|
158 6PZ 0.01458 0.00818 0.00818 0.03234 0.00490
|
|
159 7PX 0.09238 0.06690 -0.23299 -0.06690 0.00000
|
|
160 7PY 0.09238 -0.23299 0.06690 -0.06690 -0.03431
|
|
161 7PZ -0.09238 -0.06690 -0.06690 -0.23299 -0.03431
|
|
162 8PX -1.00843 -0.05684 0.07536 0.05684 0.00000
|
|
163 8PY -1.00843 0.07536 -0.05684 0.05684 0.17866
|
|
164 8PZ 1.00843 0.05684 0.05684 0.07536 0.17866
|
|
165 9PX -3.09679 1.01605 -0.38608 -1.01605 0.00000
|
|
166 9PY -3.09679 -0.38608 1.01605 -1.01605 0.61083
|
|
167 9PZ 3.09679 -1.01605 -1.01605 -0.38608 0.61083
|
|
168 10D 0 0.00000 -0.02643 -0.02643 -0.05285 -0.07411
|
|
169 10D+1 0.04828 -0.10217 0.01810 -0.01810 -0.01918
|
|
170 10D-1 0.04828 0.01810 -0.10217 -0.01810 0.00000
|
|
171 10D+2 0.00000 -0.04577 0.04577 0.00000 -0.04279
|
|
172 10D-2 -0.04828 -0.01810 -0.01810 -0.10217 -0.01918
|
|
173 11D 0 0.00000 0.16049 0.16049 0.32098 0.49770
|
|
174 11D+1 -0.37179 0.71249 -0.09365 0.09365 0.11860
|
|
175 11D-1 -0.37179 -0.09365 0.71249 0.09365 0.00000
|
|
176 11D+2 0.00000 0.27797 -0.27797 0.00000 0.28735
|
|
177 11D-2 0.37179 0.09365 0.09365 0.71249 0.11860
|
|
178 12D 0 0.00000 0.13522 0.13522 0.27043 -0.21547
|
|
179 12D+1 1.03332 -1.11754 0.10371 -0.10371 0.27411
|
|
180 12D-1 1.03332 0.10371 -1.11754 -0.10371 0.00000
|
|
181 12D+2 0.00000 0.23420 -0.23420 0.00000 -0.12440
|
|
182 12D-2 -1.03332 -0.10371 -0.10371 -1.11754 0.27411
|
|
183 13F 0 0.00372 0.00368 0.00368 0.00516 0.03910
|
|
184 13F+1 0.00228 -0.02148 -0.00316 -0.02599 0.00677
|
|
185 13F-1 0.00228 -0.00316 -0.02148 -0.02599 -0.02959
|
|
186 13F+2 0.00000 0.03002 -0.03002 0.00000 0.00714
|
|
187 13F-2 -0.01867 -0.00415 -0.00415 0.00415 0.00000
|
|
188 13F+3 -0.00294 -0.02129 0.00408 -0.01547 0.00524
|
|
189 13F-3 0.00294 -0.00408 0.02129 0.01547 -0.02654
|
|
190 14F 0 -0.05413 -0.03094 -0.03094 -0.02864 -0.38479
|
|
191 14F+1 -0.03315 0.22550 0.01754 0.26340 -0.06458
|
|
192 14F-1 -0.03315 0.01754 0.22550 0.26340 0.27973
|
|
193 14F+2 0.00000 -0.30921 0.30921 0.00000 -0.05578
|
|
194 14F-2 0.23131 0.04778 0.04778 -0.04778 0.00000
|
|
195 14F+3 0.04279 0.21382 -0.02264 0.16489 -0.05002
|
|
196 14F-3 -0.04279 0.02264 -0.21382 -0.16489 0.27005
|
|
197 15G 0 0.00703 -0.00125 -0.00125 0.00288 0.00056
|
|
198 15G+1 -0.00214 0.00072 -0.00153 -0.00474 -0.00280
|
|
199 15G-1 -0.00214 -0.00153 0.00072 -0.00474 0.00606
|
|
200 15G+2 0.00000 -0.00146 0.00146 0.00000 -0.00050
|
|
201 15G-2 -0.00606 0.00454 0.00454 -0.00204 -0.00216
|
|
202 15G+3 -0.00567 0.00190 0.00543 -0.00306 0.00337
|
|
203 15G-3 0.00567 -0.00543 -0.00190 0.00306 0.00229
|
|
204 15G+4 0.00594 -0.00216 -0.00216 0.00023 -0.00066
|
|
205 15G-4 0.00000 0.00335 -0.00335 0.00000 0.00381
|
|
206 4 H 1S -0.01684 -0.00268 0.00268 0.00268 0.00000
|
|
207 2S 0.96751 0.13224 -0.13224 -0.13224 0.00000
|
|
208 3S -4.71860 0.63379 -0.63379 -0.63379 0.00000
|
|
209 4S -10.67001 -0.56978 0.56978 0.56978 0.00000
|
|
210 5S 0.39153 0.12052 -0.12052 -0.12052 0.00000
|
|
211 6PX -0.01458 0.00818 0.03234 -0.00818 0.00000
|
|
212 6PY 0.01458 0.03234 0.00818 0.00818 -0.00490
|
|
213 6PZ -0.01458 0.00818 -0.00818 0.03234 -0.00490
|
|
214 7PX 0.09238 -0.06690 -0.23299 0.06690 0.00000
|
|
215 7PY -0.09238 -0.23299 -0.06690 -0.06690 0.03431
|
|
216 7PZ 0.09238 -0.06690 0.06690 -0.23299 0.03431
|
|
217 8PX -1.00843 0.05684 0.07536 -0.05684 0.00000
|
|
218 8PY 1.00843 0.07536 0.05684 0.05684 -0.17866
|
|
219 8PZ -1.00843 0.05684 -0.05684 0.07536 -0.17866
|
|
220 9PX -3.09679 -1.01605 -0.38608 1.01605 0.00000
|
|
221 9PY 3.09679 -0.38608 -1.01605 -1.01605 -0.61083
|
|
222 9PZ -3.09679 -1.01605 1.01605 -0.38608 -0.61083
|
|
223 10D 0 0.00000 0.02643 -0.02643 0.05285 -0.07411
|
|
224 10D+1 -0.04828 -0.10217 -0.01810 -0.01810 0.01918
|
|
225 10D-1 0.04828 -0.01810 -0.10217 0.01810 0.00000
|
|
226 10D+2 0.00000 0.04577 0.04577 0.00000 -0.04279
|
|
227 10D-2 0.04828 -0.01810 0.01810 -0.10217 0.01918
|
|
228 11D 0 0.00000 -0.16049 0.16049 -0.32098 0.49770
|
|
229 11D+1 0.37179 0.71249 0.09365 0.09365 -0.11860
|
|
230 11D-1 -0.37179 0.09365 0.71249 -0.09365 0.00000
|
|
231 11D+2 0.00000 -0.27797 -0.27797 0.00000 0.28735
|
|
232 11D-2 -0.37179 0.09365 -0.09365 0.71249 -0.11860
|
|
233 12D 0 0.00000 -0.13522 0.13522 -0.27043 -0.21547
|
|
234 12D+1 -1.03332 -1.11754 -0.10371 -0.10371 -0.27411
|
|
235 12D-1 1.03332 -0.10371 -1.11754 0.10371 0.00000
|
|
236 12D+2 0.00000 -0.23420 -0.23420 0.00000 -0.12440
|
|
237 12D-2 1.03332 -0.10371 0.10371 -1.11754 -0.27411
|
|
238 13F 0 -0.00372 0.00368 -0.00368 0.00516 -0.03910
|
|
239 13F+1 0.00228 0.02148 -0.00316 0.02599 0.00677
|
|
240 13F-1 -0.00228 -0.00316 0.02148 -0.02599 0.02959
|
|
241 13F+2 0.00000 0.03002 0.03002 0.00000 -0.00714
|
|
242 13F-2 -0.01867 0.00415 -0.00415 -0.00415 0.00000
|
|
243 13F+3 -0.00294 0.02129 0.00408 0.01547 0.00524
|
|
244 13F-3 -0.00294 -0.00408 -0.02129 0.01547 0.02654
|
|
245 14F 0 0.05413 -0.03094 0.03094 -0.02864 0.38479
|
|
246 14F+1 -0.03315 -0.22550 0.01754 -0.26340 -0.06458
|
|
247 14F-1 0.03315 0.01754 -0.22550 0.26340 -0.27973
|
|
248 14F+2 0.00000 -0.30921 -0.30921 0.00000 0.05578
|
|
249 14F-2 0.23131 -0.04778 0.04778 0.04778 0.00000
|
|
250 14F+3 0.04279 -0.21382 -0.02264 -0.16489 -0.05002
|
|
251 14F-3 0.04279 0.02264 0.21382 -0.16489 -0.27005
|
|
252 15G 0 0.00703 0.00125 -0.00125 -0.00288 0.00056
|
|
253 15G+1 0.00214 0.00072 0.00153 -0.00474 0.00280
|
|
254 15G-1 -0.00214 0.00153 0.00072 0.00474 0.00606
|
|
255 15G+2 0.00000 0.00146 0.00146 0.00000 -0.00050
|
|
256 15G-2 0.00606 0.00454 -0.00454 -0.00204 0.00216
|
|
257 15G+3 0.00567 0.00190 -0.00543 -0.00306 -0.00337
|
|
258 15G-3 0.00567 0.00543 -0.00190 -0.00306 0.00229
|
|
259 15G+4 0.00594 0.00216 -0.00216 -0.00023 -0.00066
|
|
260 15G-4 0.00000 0.00335 0.00335 0.00000 -0.00381
|
|
261 5 H 1S -0.01684 0.00268 -0.00268 0.00268 0.00000
|
|
262 2S 0.96751 -0.13224 0.13224 -0.13224 0.00000
|
|
263 3S -4.71860 -0.63379 0.63379 -0.63379 0.00000
|
|
264 4S -10.67001 0.56978 -0.56978 0.56978 0.00000
|
|
265 5S 0.39153 -0.12052 0.12052 -0.12052 0.00000
|
|
266 6PX 0.01458 0.00818 0.03234 0.00818 0.00000
|
|
267 6PY -0.01458 0.03234 0.00818 -0.00818 -0.00490
|
|
268 6PZ -0.01458 -0.00818 0.00818 0.03234 0.00490
|
|
269 7PX -0.09238 -0.06690 -0.23299 -0.06690 0.00000
|
|
270 7PY 0.09238 -0.23299 -0.06690 0.06690 0.03431
|
|
271 7PZ 0.09238 0.06690 -0.06690 -0.23299 -0.03431
|
|
272 8PX 1.00843 0.05684 0.07536 0.05684 0.00000
|
|
273 8PY -1.00843 0.07536 0.05684 -0.05684 -0.17866
|
|
274 8PZ -1.00843 -0.05684 0.05684 0.07536 0.17866
|
|
275 9PX 3.09679 -1.01605 -0.38608 -1.01605 0.00000
|
|
276 9PY -3.09679 -0.38608 -1.01605 1.01605 -0.61083
|
|
277 9PZ -3.09679 1.01605 -1.01605 -0.38608 0.61083
|
|
278 10D 0 0.00000 -0.02643 0.02643 0.05285 0.07411
|
|
279 10D+1 0.04828 -0.10217 -0.01810 0.01810 0.01918
|
|
280 10D-1 -0.04828 -0.01810 -0.10217 -0.01810 0.00000
|
|
281 10D+2 0.00000 -0.04577 -0.04577 0.00000 0.04279
|
|
282 10D-2 0.04828 0.01810 -0.01810 -0.10217 -0.01918
|
|
283 11D 0 0.00000 0.16049 -0.16049 -0.32098 -0.49770
|
|
284 11D+1 -0.37179 0.71249 0.09365 -0.09365 -0.11860
|
|
285 11D-1 0.37179 0.09365 0.71249 0.09365 0.00000
|
|
286 11D+2 0.00000 0.27797 0.27797 0.00000 -0.28735
|
|
287 11D-2 -0.37179 -0.09365 0.09365 0.71249 0.11860
|
|
288 12D 0 0.00000 0.13522 -0.13522 -0.27043 0.21547
|
|
289 12D+1 1.03332 -1.11754 -0.10371 0.10371 -0.27411
|
|
290 12D-1 -1.03332 -0.10371 -1.11754 -0.10371 0.00000
|
|
291 12D+2 0.00000 0.23420 0.23420 0.00000 0.12440
|
|
292 12D-2 1.03332 0.10371 -0.10371 -1.11754 0.27411
|
|
293 13F 0 -0.00372 -0.00368 0.00368 0.00516 0.03910
|
|
294 13F+1 -0.00228 0.02148 -0.00316 -0.02599 0.00677
|
|
295 13F-1 0.00228 -0.00316 0.02148 0.02599 0.02959
|
|
296 13F+2 0.00000 -0.03002 -0.03002 0.00000 0.00714
|
|
297 13F-2 -0.01867 -0.00415 0.00415 -0.00415 0.00000
|
|
298 13F+3 0.00294 0.02129 0.00408 -0.01547 0.00524
|
|
299 13F-3 0.00294 -0.00408 -0.02129 -0.01547 0.02654
|
|
300 14F 0 0.05413 0.03094 -0.03094 -0.02864 -0.38479
|
|
301 14F+1 0.03315 -0.22550 0.01754 0.26340 -0.06458
|
|
302 14F-1 -0.03315 0.01754 -0.22550 -0.26340 -0.27973
|
|
303 14F+2 0.00000 0.30921 0.30921 0.00000 -0.05578
|
|
304 14F-2 0.23131 0.04778 -0.04778 0.04778 0.00000
|
|
305 14F+3 -0.04279 -0.21382 -0.02264 0.16489 -0.05002
|
|
306 14F-3 -0.04279 0.02264 0.21382 0.16489 -0.27005
|
|
307 15G 0 0.00703 -0.00125 0.00125 -0.00288 -0.00056
|
|
308 15G+1 -0.00214 0.00072 0.00153 0.00474 0.00280
|
|
309 15G-1 0.00214 0.00153 0.00072 -0.00474 0.00606
|
|
310 15G+2 0.00000 -0.00146 -0.00146 0.00000 0.00050
|
|
311 15G-2 0.00606 -0.00454 0.00454 -0.00204 -0.00216
|
|
312 15G+3 -0.00567 0.00190 -0.00543 0.00306 -0.00337
|
|
313 15G-3 -0.00567 0.00543 -0.00190 0.00306 0.00229
|
|
314 15G+4 0.00594 -0.00216 0.00216 -0.00023 0.00066
|
|
315 15G-4 0.00000 -0.00335 -0.00335 0.00000 0.00381
|
|
181 182 183 184 185
|
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 5.58965 5.58965 5.99961 5.99961 5.99961
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.02078 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.02078
|
|
10 8PZ 0.00000 0.00000 0.02078 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 -0.38043 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.38043
|
|
13 9PZ 0.00000 0.00000 -0.38043 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 -1.59903 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -1.59903
|
|
16 10PZ 0.00000 0.00000 -1.59903 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.35190 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.35190
|
|
19 11PZ 0.00000 0.00000 0.35190 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 -2.19278 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 -2.19278
|
|
22 12PZ 0.00000 0.00000 -2.19278 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 -0.40073 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.40073
|
|
25 13PZ 0.00000 0.00000 -0.40073 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 -1.33822
|
|
28 14D-1 0.00000 0.00000 0.00000 -1.33822 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 -1.33822 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 1.72624
|
|
33 15D-1 0.00000 0.00000 0.00000 1.72624 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 1.72624 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 -1.60576
|
|
38 16D-1 0.00000 0.00000 0.00000 -1.60576 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 -1.60576 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.50311
|
|
43 17D-1 0.00000 0.00000 0.00000 0.50311 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.50311 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.33761 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.20674 0.00000
|
|
48 18F-1 0.00000 0.85078 0.00000 0.00000 -0.20674
|
|
49 18F+2 1.07616 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.26690 0.00000
|
|
52 18F-3 0.00000 -0.65901 0.00000 0.00000 -0.26690
|
|
53 19F 0 0.00000 0.00000 -1.03990 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.63681 0.00000
|
|
55 19F-1 0.00000 0.59099 0.00000 0.00000 0.63681
|
|
56 19F+2 0.74755 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 -0.82212 0.00000
|
|
59 19F-3 0.00000 -0.45778 0.00000 0.00000 0.82212
|
|
60 20F 0 0.00000 0.00000 0.21414 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 -0.13113 0.00000
|
|
62 20F-1 0.00000 -0.56835 0.00000 0.00000 -0.13113
|
|
63 20F+2 -0.71891 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.16929 0.00000
|
|
66 20F-3 0.00000 0.44024 0.00000 0.00000 -0.16929
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 1.26289 0.00000 0.00000 -0.01270
|
|
69 21G-1 0.00000 0.00000 0.00000 -0.01270 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.03592 0.00000 0.00000
|
|
72 21G+3 0.00000 -0.47733 0.00000 0.00000 -0.03360
|
|
73 21G-3 0.00000 0.00000 0.00000 0.03360 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 1.35008 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.18876 0.00000 0.00000 -0.05787
|
|
78 22G-1 0.00000 0.00000 0.00000 -0.05787 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.16369 0.00000 0.00000
|
|
81 22G+3 0.00000 0.07134 0.00000 0.00000 -0.15312
|
|
82 22G-3 0.00000 0.00000 0.00000 0.15312 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 -0.20179 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.60631 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.05076 0.00000
|
|
87 23H-1 0.00000 0.77436 0.00000 0.00000 0.05076
|
|
88 23H+2 -1.17073 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.65419 0.00000
|
|
91 23H-3 0.00000 0.35846 0.00000 0.00000 0.65419
|
|
92 23H+4 0.00000 0.00000 -0.42382 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.34160 0.00000
|
|
95 23H-5 0.00000 -0.80154 0.00000 0.00000 0.34160
|
|
96 2 H 1S 0.00000 0.00000 -0.00404 -0.00404 -0.00404
|
|
97 2S 0.00000 0.00000 0.11249 0.11249 0.11249
|
|
98 3S 0.00000 0.00000 -1.84663 -1.84663 -1.84663
|
|
99 4S 0.00000 0.00000 3.37462 3.37462 3.37462
|
|
100 5S 0.00000 0.00000 0.12639 0.12639 0.12639
|
|
101 6PX -0.00490 0.00490 0.00638 -0.00676 0.00638
|
|
102 6PY 0.00490 0.00000 0.00638 0.00638 -0.00676
|
|
103 6PZ 0.00000 -0.00490 -0.00676 0.00638 0.00638
|
|
104 7PX 0.03431 -0.03431 -0.07752 0.02622 -0.07752
|
|
105 7PY -0.03431 0.00000 -0.07752 -0.07752 0.02622
|
|
106 7PZ 0.00000 0.03431 0.02622 -0.07752 -0.07752
|
|
107 8PX -0.17866 0.17866 0.36310 0.79570 0.36310
|
|
108 8PY 0.17866 0.00000 0.36310 0.36310 0.79570
|
|
109 8PZ 0.00000 -0.17866 0.79570 0.36310 0.36310
|
|
110 9PX -0.61083 0.61083 -0.96750 -1.33221 -0.96750
|
|
111 9PY 0.61083 0.00000 -0.96750 -0.96750 -1.33221
|
|
112 9PZ 0.00000 -0.61083 -1.33221 -0.96750 -0.96750
|
|
113 10D 0 0.00000 0.07411 0.07207 -0.03603 -0.03603
|
|
114 10D+1 -0.01918 0.00000 0.08111 0.08111 0.01451
|
|
115 10D-1 0.01918 -0.01918 0.08111 0.01451 0.08111
|
|
116 10D+2 0.08558 -0.04279 0.00000 0.06241 -0.06241
|
|
117 10D-2 0.00000 0.01918 0.01451 0.08111 0.08111
|
|
118 11D 0 0.00000 -0.49770 -0.49166 0.24583 0.24583
|
|
119 11D+1 0.11860 0.00000 -0.60157 -0.60157 -0.13763
|
|
120 11D-1 -0.11860 0.11860 -0.60157 -0.13763 -0.60157
|
|
121 11D+2 -0.57469 0.28735 0.00000 -0.42579 0.42579
|
|
122 11D-2 0.00000 -0.11860 -0.13763 -0.60157 -0.60157
|
|
123 12D 0 0.00000 0.21547 0.30641 -0.15321 -0.15321
|
|
124 12D+1 0.27411 0.00000 0.77286 0.77286 0.39131
|
|
125 12D-1 -0.27411 0.27411 0.77286 0.39131 0.77286
|
|
126 12D+2 0.24881 -0.12440 0.00000 0.26536 -0.26536
|
|
127 12D-2 0.00000 -0.27411 0.39131 0.77286 0.77286
|
|
128 13F 0 0.00000 -0.03910 -0.01136 -0.01382 -0.01382
|
|
129 13F+1 0.01830 -0.02959 0.01876 0.00696 -0.00184
|
|
130 13F-1 -0.01830 0.00677 0.01876 -0.00184 0.00696
|
|
131 13F+2 0.00856 0.00714 0.00000 0.01303 -0.01303
|
|
132 13F-2 0.00000 0.00000 0.03869 0.03869 0.03869
|
|
133 13F+3 -0.03529 0.02654 -0.00294 -0.00898 -0.01890
|
|
134 13F-3 -0.03529 -0.00524 0.00294 0.01890 0.00898
|
|
135 14F 0 0.00000 0.38479 0.10985 0.11595 0.11595
|
|
136 14F+1 -0.19154 0.27973 -0.18824 -0.06727 0.04623
|
|
137 14F-1 0.19154 -0.06458 -0.18824 0.04623 -0.06727
|
|
138 14F+2 -0.08169 -0.05578 0.00000 -0.14829 0.14829
|
|
139 14F-2 0.00000 0.00000 -0.33411 -0.33411 -0.33411
|
|
140 14F+3 0.33836 -0.27005 0.00086 0.08685 0.18247
|
|
141 14F-3 0.33836 0.05002 -0.00086 -0.18247 -0.08685
|
|
142 15G 0 0.00000 -0.00056 0.00164 -0.00245 -0.00245
|
|
143 15G+1 0.00433 0.00606 -0.00402 0.00741 0.00391
|
|
144 15G-1 -0.00433 -0.00280 -0.00402 0.00391 0.00741
|
|
145 15G+2 0.00100 -0.00050 0.00000 -0.00366 0.00366
|
|
146 15G-2 0.00000 0.00216 -0.01105 -0.00480 -0.00480
|
|
147 15G+3 0.00067 -0.00229 0.00665 0.00233 0.01033
|
|
148 15G-3 0.00067 -0.00337 -0.00665 -0.01033 -0.00233
|
|
149 15G+4 0.00000 0.00066 -0.00415 0.00070 0.00070
|
|
150 15G-4 0.00648 0.00381 0.00000 -0.00611 0.00611
|
|
151 3 H 1S 0.00000 0.00000 -0.00404 0.00404 0.00404
|
|
152 2S 0.00000 0.00000 0.11249 -0.11249 -0.11249
|
|
153 3S 0.00000 0.00000 -1.84663 1.84663 1.84663
|
|
154 4S 0.00000 0.00000 3.37462 -3.37462 -3.37462
|
|
155 5S 0.00000 0.00000 0.12639 -0.12639 -0.12639
|
|
156 6PX 0.00490 0.00490 -0.00638 -0.00676 0.00638
|
|
157 6PY -0.00490 0.00000 -0.00638 0.00638 -0.00676
|
|
158 6PZ 0.00000 0.00490 -0.00676 -0.00638 -0.00638
|
|
159 7PX -0.03431 -0.03431 0.07752 0.02622 -0.07752
|
|
160 7PY 0.03431 0.00000 0.07752 -0.07752 0.02622
|
|
161 7PZ 0.00000 -0.03431 0.02622 0.07752 0.07752
|
|
162 8PX 0.17866 0.17866 -0.36310 0.79570 0.36310
|
|
163 8PY -0.17866 0.00000 -0.36310 0.36310 0.79570
|
|
164 8PZ 0.00000 0.17866 0.79570 -0.36310 -0.36310
|
|
165 9PX 0.61083 0.61083 0.96750 -1.33221 -0.96750
|
|
166 9PY -0.61083 0.00000 0.96750 -0.96750 -1.33221
|
|
167 9PZ 0.00000 0.61083 -1.33221 0.96750 0.96750
|
|
168 10D 0 0.00000 -0.07411 0.07207 0.03603 0.03603
|
|
169 10D+1 0.01918 0.00000 -0.08111 0.08111 0.01451
|
|
170 10D-1 -0.01918 -0.01918 -0.08111 0.01451 0.08111
|
|
171 10D+2 0.08558 0.04279 0.00000 -0.06241 0.06241
|
|
172 10D-2 0.00000 -0.01918 0.01451 -0.08111 -0.08111
|
|
173 11D 0 0.00000 0.49770 -0.49166 -0.24583 -0.24583
|
|
174 11D+1 -0.11860 0.00000 0.60157 -0.60157 -0.13763
|
|
175 11D-1 0.11860 0.11860 0.60157 -0.13763 -0.60157
|
|
176 11D+2 -0.57469 -0.28735 0.00000 0.42579 -0.42579
|
|
177 11D-2 0.00000 0.11860 -0.13763 0.60157 0.60157
|
|
178 12D 0 0.00000 -0.21547 0.30641 0.15321 0.15321
|
|
179 12D+1 -0.27411 0.00000 -0.77286 0.77286 0.39131
|
|
180 12D-1 0.27411 0.27411 -0.77286 0.39131 0.77286
|
|
181 12D+2 0.24881 0.12440 0.00000 -0.26536 0.26536
|
|
182 12D-2 0.00000 0.27411 0.39131 -0.77286 -0.77286
|
|
183 13F 0 0.00000 0.03910 -0.01136 0.01382 0.01382
|
|
184 13F+1 -0.01830 -0.02959 -0.01876 0.00696 -0.00184
|
|
185 13F-1 0.01830 0.00677 -0.01876 -0.00184 0.00696
|
|
186 13F+2 0.00856 -0.00714 0.00000 -0.01303 0.01303
|
|
187 13F-2 0.00000 0.00000 0.03869 -0.03869 -0.03869
|
|
188 13F+3 0.03529 0.02654 0.00294 -0.00898 -0.01890
|
|
189 13F-3 0.03529 -0.00524 -0.00294 0.01890 0.00898
|
|
190 14F 0 0.00000 -0.38479 0.10985 -0.11595 -0.11595
|
|
191 14F+1 0.19154 0.27973 0.18824 -0.06727 0.04623
|
|
192 14F-1 -0.19154 -0.06458 0.18824 0.04623 -0.06727
|
|
193 14F+2 -0.08169 0.05578 0.00000 0.14829 -0.14829
|
|
194 14F-2 0.00000 0.00000 -0.33411 0.33411 0.33411
|
|
195 14F+3 -0.33836 -0.27005 -0.00086 0.08685 0.18247
|
|
196 14F-3 -0.33836 0.05002 0.00086 -0.18247 -0.08685
|
|
197 15G 0 0.00000 0.00056 0.00164 0.00245 0.00245
|
|
198 15G+1 -0.00433 0.00606 0.00402 0.00741 0.00391
|
|
199 15G-1 0.00433 -0.00280 0.00402 0.00391 0.00741
|
|
200 15G+2 0.00100 0.00050 0.00000 0.00366 -0.00366
|
|
201 15G-2 0.00000 -0.00216 -0.01105 0.00480 0.00480
|
|
202 15G+3 -0.00067 -0.00229 -0.00665 0.00233 0.01033
|
|
203 15G-3 -0.00067 -0.00337 0.00665 -0.01033 -0.00233
|
|
204 15G+4 0.00000 -0.00066 -0.00415 -0.00070 -0.00070
|
|
205 15G-4 0.00648 -0.00381 0.00000 0.00611 -0.00611
|
|
206 4 H 1S 0.00000 0.00000 0.00404 0.00404 -0.00404
|
|
207 2S 0.00000 0.00000 -0.11249 -0.11249 0.11249
|
|
208 3S 0.00000 0.00000 1.84663 1.84663 -1.84663
|
|
209 4S 0.00000 0.00000 -3.37462 -3.37462 3.37462
|
|
210 5S 0.00000 0.00000 -0.12639 -0.12639 0.12639
|
|
211 6PX -0.00490 -0.00490 0.00638 -0.00676 -0.00638
|
|
212 6PY -0.00490 0.00000 -0.00638 -0.00638 -0.00676
|
|
213 6PZ 0.00000 0.00490 -0.00676 0.00638 -0.00638
|
|
214 7PX 0.03431 0.03431 -0.07752 0.02622 0.07752
|
|
215 7PY 0.03431 0.00000 0.07752 0.07752 0.02622
|
|
216 7PZ 0.00000 -0.03431 0.02622 -0.07752 0.07752
|
|
217 8PX -0.17866 -0.17866 0.36310 0.79570 -0.36310
|
|
218 8PY -0.17866 0.00000 -0.36310 -0.36310 0.79570
|
|
219 8PZ 0.00000 0.17866 0.79570 0.36310 -0.36310
|
|
220 9PX -0.61083 -0.61083 -0.96750 -1.33221 0.96750
|
|
221 9PY -0.61083 0.00000 0.96750 0.96750 -1.33221
|
|
222 9PZ 0.00000 0.61083 -1.33221 -0.96750 0.96750
|
|
223 10D 0 0.00000 0.07411 -0.07207 0.03603 -0.03603
|
|
224 10D+1 0.01918 0.00000 -0.08111 -0.08111 0.01451
|
|
225 10D-1 0.01918 0.01918 0.08111 0.01451 -0.08111
|
|
226 10D+2 -0.08558 -0.04279 0.00000 -0.06241 -0.06241
|
|
227 10D-2 0.00000 -0.01918 0.01451 0.08111 -0.08111
|
|
228 11D 0 0.00000 -0.49770 0.49166 -0.24583 0.24583
|
|
229 11D+1 -0.11860 0.00000 0.60157 0.60157 -0.13763
|
|
230 11D-1 -0.11860 -0.11860 -0.60157 -0.13763 0.60157
|
|
231 11D+2 0.57469 0.28735 0.00000 0.42579 0.42579
|
|
232 11D-2 0.00000 0.11860 -0.13763 -0.60157 0.60157
|
|
233 12D 0 0.00000 0.21547 -0.30641 0.15321 -0.15321
|
|
234 12D+1 -0.27411 0.00000 -0.77286 -0.77286 0.39131
|
|
235 12D-1 -0.27411 -0.27411 0.77286 0.39131 -0.77286
|
|
236 12D+2 -0.24881 -0.12440 0.00000 -0.26536 -0.26536
|
|
237 12D-2 0.00000 0.27411 0.39131 0.77286 -0.77286
|
|
238 13F 0 0.00000 0.03910 -0.01136 -0.01382 0.01382
|
|
239 13F+1 0.01830 0.02959 0.01876 0.00696 0.00184
|
|
240 13F-1 0.01830 0.00677 -0.01876 0.00184 0.00696
|
|
241 13F+2 0.00856 -0.00714 0.00000 0.01303 0.01303
|
|
242 13F-2 0.00000 0.00000 -0.03869 -0.03869 0.03869
|
|
243 13F+3 -0.03529 -0.02654 -0.00294 -0.00898 0.01890
|
|
244 13F-3 0.03529 -0.00524 -0.00294 -0.01890 0.00898
|
|
245 14F 0 0.00000 -0.38479 0.10985 0.11595 -0.11595
|
|
246 14F+1 -0.19154 -0.27973 -0.18824 -0.06727 -0.04623
|
|
247 14F-1 -0.19154 -0.06458 0.18824 -0.04623 -0.06727
|
|
248 14F+2 -0.08169 0.05578 0.00000 -0.14829 -0.14829
|
|
249 14F-2 0.00000 0.00000 0.33411 0.33411 -0.33411
|
|
250 14F+3 0.33836 0.27005 0.00086 0.08685 -0.18247
|
|
251 14F-3 -0.33836 0.05002 0.00086 0.18247 -0.08685
|
|
252 15G 0 0.00000 -0.00056 -0.00164 0.00245 -0.00245
|
|
253 15G+1 -0.00433 0.00606 0.00402 -0.00741 0.00391
|
|
254 15G-1 -0.00433 0.00280 -0.00402 0.00391 -0.00741
|
|
255 15G+2 -0.00100 -0.00050 0.00000 0.00366 0.00366
|
|
256 15G-2 0.00000 -0.00216 -0.01105 -0.00480 0.00480
|
|
257 15G+3 -0.00067 -0.00229 -0.00665 -0.00233 0.01033
|
|
258 15G-3 0.00067 0.00337 -0.00665 -0.01033 0.00233
|
|
259 15G+4 0.00000 0.00066 0.00415 -0.00070 0.00070
|
|
260 15G-4 0.00648 -0.00381 0.00000 -0.00611 -0.00611
|
|
261 5 H 1S 0.00000 0.00000 0.00404 -0.00404 0.00404
|
|
262 2S 0.00000 0.00000 -0.11249 0.11249 -0.11249
|
|
263 3S 0.00000 0.00000 1.84663 -1.84663 1.84663
|
|
264 4S 0.00000 0.00000 -3.37462 3.37462 -3.37462
|
|
265 5S 0.00000 0.00000 -0.12639 0.12639 -0.12639
|
|
266 6PX 0.00490 -0.00490 -0.00638 -0.00676 -0.00638
|
|
267 6PY 0.00490 0.00000 0.00638 -0.00638 -0.00676
|
|
268 6PZ 0.00000 -0.00490 -0.00676 -0.00638 0.00638
|
|
269 7PX -0.03431 0.03431 0.07752 0.02622 0.07752
|
|
270 7PY -0.03431 0.00000 -0.07752 0.07752 0.02622
|
|
271 7PZ 0.00000 0.03431 0.02622 0.07752 -0.07752
|
|
272 8PX 0.17866 -0.17866 -0.36310 0.79570 -0.36310
|
|
273 8PY 0.17866 0.00000 0.36310 -0.36310 0.79570
|
|
274 8PZ 0.00000 -0.17866 0.79570 -0.36310 0.36310
|
|
275 9PX 0.61083 -0.61083 0.96750 -1.33221 0.96750
|
|
276 9PY 0.61083 0.00000 -0.96750 0.96750 -1.33221
|
|
277 9PZ 0.00000 -0.61083 -1.33221 0.96750 -0.96750
|
|
278 10D 0 0.00000 -0.07411 -0.07207 -0.03603 0.03603
|
|
279 10D+1 -0.01918 0.00000 0.08111 -0.08111 0.01451
|
|
280 10D-1 -0.01918 0.01918 -0.08111 0.01451 -0.08111
|
|
281 10D+2 -0.08558 0.04279 0.00000 0.06241 0.06241
|
|
282 10D-2 0.00000 0.01918 0.01451 -0.08111 0.08111
|
|
283 11D 0 0.00000 0.49770 0.49166 0.24583 -0.24583
|
|
284 11D+1 0.11860 0.00000 -0.60157 0.60157 -0.13763
|
|
285 11D-1 0.11860 -0.11860 0.60157 -0.13763 0.60157
|
|
286 11D+2 0.57469 -0.28735 0.00000 -0.42579 -0.42579
|
|
287 11D-2 0.00000 -0.11860 -0.13763 0.60157 -0.60157
|
|
288 12D 0 0.00000 -0.21547 -0.30641 -0.15321 0.15321
|
|
289 12D+1 0.27411 0.00000 0.77286 -0.77286 0.39131
|
|
290 12D-1 0.27411 -0.27411 -0.77286 0.39131 -0.77286
|
|
291 12D+2 -0.24881 0.12440 0.00000 0.26536 0.26536
|
|
292 12D-2 0.00000 -0.27411 0.39131 -0.77286 0.77286
|
|
293 13F 0 0.00000 -0.03910 -0.01136 0.01382 -0.01382
|
|
294 13F+1 -0.01830 0.02959 -0.01876 0.00696 0.00184
|
|
295 13F-1 -0.01830 0.00677 0.01876 0.00184 0.00696
|
|
296 13F+2 0.00856 0.00714 0.00000 -0.01303 -0.01303
|
|
297 13F-2 0.00000 0.00000 -0.03869 0.03869 -0.03869
|
|
298 13F+3 0.03529 -0.02654 0.00294 -0.00898 0.01890
|
|
299 13F-3 -0.03529 -0.00524 0.00294 -0.01890 0.00898
|
|
300 14F 0 0.00000 0.38479 0.10985 -0.11595 0.11595
|
|
301 14F+1 0.19154 -0.27973 0.18824 -0.06727 -0.04623
|
|
302 14F-1 0.19154 -0.06458 -0.18824 -0.04623 -0.06727
|
|
303 14F+2 -0.08169 -0.05578 0.00000 0.14829 0.14829
|
|
304 14F-2 0.00000 0.00000 0.33411 -0.33411 0.33411
|
|
305 14F+3 -0.33836 0.27005 -0.00086 0.08685 -0.18247
|
|
306 14F-3 0.33836 0.05002 -0.00086 0.18247 -0.08685
|
|
307 15G 0 0.00000 0.00056 -0.00164 -0.00245 0.00245
|
|
308 15G+1 0.00433 0.00606 -0.00402 -0.00741 0.00391
|
|
309 15G-1 0.00433 0.00280 0.00402 0.00391 -0.00741
|
|
310 15G+2 -0.00100 0.00050 0.00000 -0.00366 -0.00366
|
|
311 15G-2 0.00000 0.00216 -0.01105 0.00480 -0.00480
|
|
312 15G+3 0.00067 -0.00229 0.00665 -0.00233 0.01033
|
|
313 15G-3 -0.00067 0.00337 0.00665 -0.01033 0.00233
|
|
314 15G+4 0.00000 -0.00066 0.00415 0.00070 -0.00070
|
|
315 15G-4 0.00648 0.00381 0.00000 0.00611 0.00611
|
|
186 187 188 189 190
|
|
(T1)--V (T1)--V (T1)--V (E)--V (E)--V
|
|
Eigenvalues -- 6.00217 6.00217 6.00217 6.24065 6.24065
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 -0.13651 -0.49638
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 -0.49638 0.13651
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.19120 0.69526
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.69526 -0.19120
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.24003 -0.87281
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 -0.87281 0.24003
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.11913 0.43319
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.43319 -0.11913
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.45312 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.45312 0.00000 0.00000
|
|
49 18F+2 0.00000 0.57315 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.35098 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.35098 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 1.01088 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 1.01088 0.00000 0.00000
|
|
56 19F+2 0.00000 1.27867 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.78302 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 -0.78302 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 -0.43095 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 -0.43095 0.00000 0.00000
|
|
63 20F+2 0.00000 -0.54511 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 -0.33381 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.33381 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.22395 -0.81432
|
|
68 21G+1 0.00000 0.00000 0.41078 0.00000 0.00000
|
|
69 21G-1 0.41078 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 1.26154 -0.34694
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 -0.15526 0.00000 0.00000
|
|
73 21G-3 0.15526 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.26498 0.96352
|
|
75 21G-4 0.00000 0.43914 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 -0.06965 -0.25327
|
|
77 22G+1 0.00000 0.00000 -0.76917 0.00000 0.00000
|
|
78 22G-1 -0.76917 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.39236 -0.10790
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.29072 0.00000 0.00000
|
|
82 22G-3 -0.29072 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.08241 0.29967
|
|
84 22G-4 0.00000 -0.82227 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 -0.43558 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.43558 0.00000 0.00000
|
|
88 23H+2 0.00000 0.65853 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.29391 1.06870
|
|
90 23H+3 0.20163 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.20163 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 1.06870 -0.29391
|
|
94 23H+5 0.45087 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.45087 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PX 0.00000 -0.02714 0.02714 0.00004 -0.00004
|
|
102 6PY 0.02714 0.02714 0.00000 -0.00005 -0.00001
|
|
103 6PZ -0.02714 0.00000 -0.02714 0.00001 0.00005
|
|
104 7PX 0.00000 0.21772 -0.21772 -0.00655 0.00664
|
|
105 7PY -0.21772 -0.21772 0.00000 0.00903 0.00236
|
|
106 7PZ 0.21772 0.00000 0.21772 -0.00247 -0.00900
|
|
107 8PX 0.00000 -0.19526 0.19526 -0.47793 0.48425
|
|
108 8PY 0.19526 0.19526 0.00000 0.65834 0.17177
|
|
109 8PZ -0.19526 0.00000 -0.19526 -0.18041 -0.65602
|
|
110 9PX 0.00000 -0.50318 0.50318 0.23476 -0.23787
|
|
111 9PY 0.50318 0.50318 0.00000 -0.32338 -0.08437
|
|
112 9PZ -0.50318 0.00000 -0.50318 0.08862 0.32224
|
|
113 10D 0 0.06703 0.00000 0.06703 -0.02251 -0.08187
|
|
114 10D+1 0.05624 0.05624 0.00000 -0.09024 -0.02355
|
|
115 10D-1 0.00000 -0.05624 0.05624 0.06551 -0.06638
|
|
116 10D+2 0.03870 0.07740 -0.03870 -0.08187 0.02251
|
|
117 10D-2 -0.05624 0.00000 -0.05624 0.02473 0.08992
|
|
118 11D 0 -0.48309 0.00000 -0.48309 0.15084 0.54849
|
|
119 11D+1 -0.40574 -0.40574 0.00000 0.61863 0.16141
|
|
120 11D-1 0.00000 0.40574 -0.40574 -0.44910 0.45504
|
|
121 11D+2 -0.27891 -0.55782 0.27891 0.54849 -0.15084
|
|
122 11D-2 0.40574 0.00000 0.40574 -0.16953 -0.61645
|
|
123 12D 0 0.63434 0.00000 0.63434 0.00565 0.02054
|
|
124 12D+1 0.20706 0.20706 0.00000 -0.62234 -0.16238
|
|
125 12D-1 0.00000 -0.20706 0.20706 0.45179 -0.45777
|
|
126 12D+2 0.36624 0.73247 -0.36624 0.02054 -0.00565
|
|
127 12D-2 -0.20706 0.00000 -0.20706 0.17055 0.62015
|
|
128 13F 0 0.01867 0.00000 0.01867 0.00375 0.01363
|
|
129 13F+1 -0.02110 -0.01818 0.00469 -0.01384 -0.00150
|
|
130 13F-1 0.00469 0.01818 -0.02110 0.01113 -0.00837
|
|
131 13F+2 -0.00853 -0.02669 0.00853 -0.01330 0.00366
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 13F+3 -0.01635 0.00954 -0.01998 0.00184 -0.01389
|
|
134 13F-3 0.01998 0.00954 0.01635 0.00868 0.01099
|
|
135 14F 0 -0.20662 0.00000 -0.20662 -0.05588 -0.20320
|
|
136 14F+1 0.14703 0.16564 -0.08741 0.21026 0.02619
|
|
137 14F-1 -0.08741 -0.16564 0.14703 -0.16730 0.13002
|
|
138 14F+2 0.04948 0.18598 -0.04948 0.20495 -0.05636
|
|
139 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 14F+3 0.11389 -0.13305 0.19365 -0.02439 0.21002
|
|
141 14F-3 -0.19365 -0.13305 -0.11389 -0.12835 -0.16801
|
|
142 15G 0 -0.00516 0.00000 -0.00516 -0.00261 -0.00947
|
|
143 15G+1 0.00046 0.00106 -0.00391 0.00396 0.00341
|
|
144 15G-1 -0.00391 -0.00106 0.00046 -0.00166 0.00495
|
|
145 15G+2 0.00462 0.00923 -0.00462 0.01468 -0.00404
|
|
146 15G-2 0.00215 0.00000 0.00215 0.00352 0.01279
|
|
147 15G+3 0.00213 0.00190 0.00148 0.01222 0.00229
|
|
148 15G-3 -0.00148 0.00190 -0.00213 0.00933 -0.00822
|
|
149 15G+4 0.00611 0.00000 0.00611 0.00308 0.01121
|
|
150 15G-4 -0.00032 -0.00418 0.00032 0.00237 -0.00065
|
|
151 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 6PX 0.00000 0.02714 0.02714 -0.00004 0.00004
|
|
157 6PY 0.02714 -0.02714 0.00000 0.00005 0.00001
|
|
158 6PZ 0.02714 0.00000 0.02714 0.00001 0.00005
|
|
159 7PX 0.00000 -0.21772 -0.21772 0.00655 -0.00664
|
|
160 7PY -0.21772 0.21772 0.00000 -0.00903 -0.00236
|
|
161 7PZ -0.21772 0.00000 -0.21772 -0.00247 -0.00900
|
|
162 8PX 0.00000 0.19526 0.19526 0.47793 -0.48425
|
|
163 8PY 0.19526 -0.19526 0.00000 -0.65834 -0.17177
|
|
164 8PZ 0.19526 0.00000 0.19526 -0.18041 -0.65602
|
|
165 9PX 0.00000 0.50318 0.50318 -0.23476 0.23787
|
|
166 9PY 0.50318 -0.50318 0.00000 0.32338 0.08437
|
|
167 9PZ 0.50318 0.00000 0.50318 0.08862 0.32224
|
|
168 10D 0 -0.06703 0.00000 -0.06703 -0.02251 -0.08187
|
|
169 10D+1 0.05624 -0.05624 0.00000 0.09024 0.02355
|
|
170 10D-1 0.00000 0.05624 0.05624 -0.06551 0.06638
|
|
171 10D+2 -0.03870 0.07740 0.03870 -0.08187 0.02251
|
|
172 10D-2 0.05624 0.00000 0.05624 0.02473 0.08992
|
|
173 11D 0 0.48309 0.00000 0.48309 0.15084 0.54849
|
|
174 11D+1 -0.40574 0.40574 0.00000 -0.61863 -0.16141
|
|
175 11D-1 0.00000 -0.40574 -0.40574 0.44910 -0.45504
|
|
176 11D+2 0.27891 -0.55782 -0.27891 0.54849 -0.15084
|
|
177 11D-2 -0.40574 0.00000 -0.40574 -0.16953 -0.61645
|
|
178 12D 0 -0.63434 0.00000 -0.63434 0.00565 0.02054
|
|
179 12D+1 0.20706 -0.20706 0.00000 0.62234 0.16238
|
|
180 12D-1 0.00000 0.20706 0.20706 -0.45179 0.45777
|
|
181 12D+2 -0.36624 0.73247 0.36624 0.02054 -0.00565
|
|
182 12D-2 0.20706 0.00000 0.20706 0.17055 0.62015
|
|
183 13F 0 -0.01867 0.00000 -0.01867 0.00375 0.01363
|
|
184 13F+1 -0.02110 0.01818 0.00469 0.01384 0.00150
|
|
185 13F-1 0.00469 -0.01818 -0.02110 -0.01113 0.00837
|
|
186 13F+2 0.00853 -0.02669 -0.00853 -0.01330 0.00366
|
|
187 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
188 13F+3 -0.01635 -0.00954 -0.01998 -0.00184 0.01389
|
|
189 13F-3 0.01998 -0.00954 0.01635 -0.00868 -0.01099
|
|
190 14F 0 0.20662 0.00000 0.20662 -0.05588 -0.20320
|
|
191 14F+1 0.14703 -0.16564 -0.08741 -0.21026 -0.02619
|
|
192 14F-1 -0.08741 0.16564 0.14703 0.16730 -0.13002
|
|
193 14F+2 -0.04948 0.18598 0.04948 0.20495 -0.05636
|
|
194 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 14F+3 0.11389 0.13305 0.19365 0.02439 -0.21002
|
|
196 14F-3 -0.19365 0.13305 -0.11389 0.12835 0.16801
|
|
197 15G 0 0.00516 0.00000 0.00516 -0.00261 -0.00947
|
|
198 15G+1 0.00046 -0.00106 -0.00391 -0.00396 -0.00341
|
|
199 15G-1 -0.00391 0.00106 0.00046 0.00166 -0.00495
|
|
200 15G+2 -0.00462 0.00923 0.00462 0.01468 -0.00404
|
|
201 15G-2 -0.00215 0.00000 -0.00215 0.00352 0.01279
|
|
202 15G+3 0.00213 -0.00190 0.00148 -0.01222 -0.00229
|
|
203 15G-3 -0.00148 -0.00190 -0.00213 -0.00933 0.00822
|
|
204 15G+4 -0.00611 0.00000 -0.00611 0.00308 0.01121
|
|
205 15G-4 0.00032 -0.00418 -0.00032 0.00237 -0.00065
|
|
206 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 6PX 0.00000 -0.02714 -0.02714 -0.00004 0.00004
|
|
212 6PY -0.02714 -0.02714 0.00000 -0.00005 -0.00001
|
|
213 6PZ -0.02714 0.00000 0.02714 -0.00001 -0.00005
|
|
214 7PX 0.00000 0.21772 0.21772 0.00655 -0.00664
|
|
215 7PY 0.21772 0.21772 0.00000 0.00903 0.00236
|
|
216 7PZ 0.21772 0.00000 -0.21772 0.00247 0.00900
|
|
217 8PX 0.00000 -0.19526 -0.19526 0.47793 -0.48425
|
|
218 8PY -0.19526 -0.19526 0.00000 0.65834 0.17177
|
|
219 8PZ -0.19526 0.00000 0.19526 0.18041 0.65602
|
|
220 9PX 0.00000 -0.50318 -0.50318 -0.23476 0.23787
|
|
221 9PY -0.50318 -0.50318 0.00000 -0.32338 -0.08437
|
|
222 9PZ -0.50318 0.00000 0.50318 -0.08862 -0.32224
|
|
223 10D 0 -0.06703 0.00000 0.06703 -0.02251 -0.08187
|
|
224 10D+1 -0.05624 -0.05624 0.00000 -0.09024 -0.02355
|
|
225 10D-1 0.00000 -0.05624 -0.05624 -0.06551 0.06638
|
|
226 10D+2 -0.03870 -0.07740 -0.03870 -0.08187 0.02251
|
|
227 10D-2 -0.05624 0.00000 0.05624 -0.02473 -0.08992
|
|
228 11D 0 0.48309 0.00000 -0.48309 0.15084 0.54849
|
|
229 11D+1 0.40574 0.40574 0.00000 0.61863 0.16141
|
|
230 11D-1 0.00000 0.40574 0.40574 0.44910 -0.45504
|
|
231 11D+2 0.27891 0.55782 0.27891 0.54849 -0.15084
|
|
232 11D-2 0.40574 0.00000 -0.40574 0.16953 0.61645
|
|
233 12D 0 -0.63434 0.00000 0.63434 0.00565 0.02054
|
|
234 12D+1 -0.20706 -0.20706 0.00000 -0.62234 -0.16238
|
|
235 12D-1 0.00000 -0.20706 -0.20706 -0.45179 0.45777
|
|
236 12D+2 -0.36624 -0.73247 -0.36624 0.02054 -0.00565
|
|
237 12D-2 -0.20706 0.00000 0.20706 -0.17055 -0.62015
|
|
238 13F 0 0.01867 0.00000 -0.01867 -0.00375 -0.01363
|
|
239 13F+1 -0.02110 -0.01818 -0.00469 0.01384 0.00150
|
|
240 13F-1 -0.00469 -0.01818 -0.02110 0.01113 -0.00837
|
|
241 13F+2 -0.00853 -0.02669 -0.00853 0.01330 -0.00366
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 -0.01635 0.00954 0.01998 -0.00184 0.01389
|
|
244 13F-3 -0.01998 -0.00954 0.01635 0.00868 0.01099
|
|
245 14F 0 -0.20662 0.00000 0.20662 0.05588 0.20320
|
|
246 14F+1 0.14703 0.16564 0.08741 -0.21026 -0.02619
|
|
247 14F-1 0.08741 0.16564 0.14703 -0.16730 0.13002
|
|
248 14F+2 0.04948 0.18598 0.04948 -0.20495 0.05636
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.11389 -0.13305 -0.19365 0.02439 -0.21002
|
|
251 14F-3 0.19365 0.13305 -0.11389 -0.12835 -0.16801
|
|
252 15G 0 0.00516 0.00000 -0.00516 -0.00261 -0.00947
|
|
253 15G+1 -0.00046 -0.00106 -0.00391 0.00396 0.00341
|
|
254 15G-1 -0.00391 -0.00106 -0.00046 0.00166 -0.00495
|
|
255 15G+2 -0.00462 -0.00923 -0.00462 0.01468 -0.00404
|
|
256 15G-2 0.00215 0.00000 -0.00215 -0.00352 -0.01279
|
|
257 15G+3 -0.00213 -0.00190 0.00148 0.01222 0.00229
|
|
258 15G-3 -0.00148 0.00190 0.00213 -0.00933 0.00822
|
|
259 15G+4 -0.00611 0.00000 0.00611 0.00308 0.01121
|
|
260 15G-4 -0.00032 -0.00418 -0.00032 -0.00237 0.00065
|
|
261 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
265 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 6PX 0.00000 0.02714 -0.02714 0.00004 -0.00004
|
|
267 6PY -0.02714 0.02714 0.00000 0.00005 0.00001
|
|
268 6PZ 0.02714 0.00000 -0.02714 -0.00001 -0.00005
|
|
269 7PX 0.00000 -0.21772 0.21772 -0.00655 0.00664
|
|
270 7PY 0.21772 -0.21772 0.00000 -0.00903 -0.00236
|
|
271 7PZ -0.21772 0.00000 0.21772 0.00247 0.00900
|
|
272 8PX 0.00000 0.19526 -0.19526 -0.47793 0.48425
|
|
273 8PY -0.19526 0.19526 0.00000 -0.65834 -0.17177
|
|
274 8PZ 0.19526 0.00000 -0.19526 0.18041 0.65602
|
|
275 9PX 0.00000 0.50318 -0.50318 0.23476 -0.23787
|
|
276 9PY -0.50318 0.50318 0.00000 0.32338 0.08437
|
|
277 9PZ 0.50318 0.00000 -0.50318 -0.08862 -0.32224
|
|
278 10D 0 0.06703 0.00000 -0.06703 -0.02251 -0.08187
|
|
279 10D+1 -0.05624 0.05624 0.00000 0.09024 0.02355
|
|
280 10D-1 0.00000 0.05624 -0.05624 0.06551 -0.06638
|
|
281 10D+2 0.03870 -0.07740 0.03870 -0.08187 0.02251
|
|
282 10D-2 0.05624 0.00000 -0.05624 -0.02473 -0.08992
|
|
283 11D 0 -0.48309 0.00000 0.48309 0.15084 0.54849
|
|
284 11D+1 0.40574 -0.40574 0.00000 -0.61863 -0.16141
|
|
285 11D-1 0.00000 -0.40574 0.40574 -0.44910 0.45504
|
|
286 11D+2 -0.27891 0.55782 -0.27891 0.54849 -0.15084
|
|
287 11D-2 -0.40574 0.00000 0.40574 0.16953 0.61645
|
|
288 12D 0 0.63434 0.00000 -0.63434 0.00565 0.02054
|
|
289 12D+1 -0.20706 0.20706 0.00000 0.62234 0.16238
|
|
290 12D-1 0.00000 0.20706 -0.20706 0.45179 -0.45777
|
|
291 12D+2 0.36624 -0.73247 0.36624 0.02054 -0.00565
|
|
292 12D-2 0.20706 0.00000 -0.20706 -0.17055 -0.62015
|
|
293 13F 0 -0.01867 0.00000 0.01867 -0.00375 -0.01363
|
|
294 13F+1 -0.02110 0.01818 -0.00469 -0.01384 -0.00150
|
|
295 13F-1 -0.00469 0.01818 -0.02110 -0.01113 0.00837
|
|
296 13F+2 0.00853 -0.02669 0.00853 0.01330 -0.00366
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 13F+3 -0.01635 -0.00954 0.01998 0.00184 -0.01389
|
|
299 13F-3 -0.01998 0.00954 0.01635 -0.00868 -0.01099
|
|
300 14F 0 0.20662 0.00000 -0.20662 0.05588 0.20320
|
|
301 14F+1 0.14703 -0.16564 0.08741 0.21026 0.02619
|
|
302 14F-1 0.08741 -0.16564 0.14703 0.16730 -0.13002
|
|
303 14F+2 -0.04948 0.18598 -0.04948 -0.20495 0.05636
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 0.11389 0.13305 -0.19365 -0.02439 0.21002
|
|
306 14F-3 0.19365 -0.13305 -0.11389 0.12835 0.16801
|
|
307 15G 0 -0.00516 0.00000 0.00516 -0.00261 -0.00947
|
|
308 15G+1 -0.00046 0.00106 -0.00391 -0.00396 -0.00341
|
|
309 15G-1 -0.00391 0.00106 -0.00046 -0.00166 0.00495
|
|
310 15G+2 0.00462 -0.00923 0.00462 0.01468 -0.00404
|
|
311 15G-2 -0.00215 0.00000 0.00215 -0.00352 -0.01279
|
|
312 15G+3 -0.00213 0.00190 0.00148 -0.01222 -0.00229
|
|
313 15G-3 -0.00148 -0.00190 0.00213 0.00933 -0.00822
|
|
314 15G+4 0.00611 0.00000 -0.00611 0.00308 0.01121
|
|
315 15G-4 0.00032 -0.00418 0.00032 -0.00237 0.00065
|
|
191 192 193 194 195
|
|
(T2)--V (T2)--V (T2)--V (E)--V (E)--V
|
|
Eigenvalues -- 6.42458 6.42458 6.42458 6.47268 6.47268
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.04827 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.04827 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.04827 0.00000 0.00000
|
|
11 9PX -0.39911 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 -0.39911 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 -0.39911 0.00000 0.00000
|
|
14 10PX -2.21002 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 -2.21002 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 -2.21002 0.00000 0.00000
|
|
17 11PX 3.93031 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 3.93031 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 3.93031 0.00000 0.00000
|
|
20 12PX 0.68953 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.68953 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.68953 0.00000 0.00000
|
|
23 13PX -0.11339 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 -0.11339 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 -0.11339 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.01027 0.25692
|
|
27 14D+1 0.00000 0.78208 0.00000 0.00000 0.00000
|
|
28 14D-1 0.78208 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.25692 -0.01027
|
|
30 14D-2 0.00000 0.00000 0.78208 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.18010 4.50455
|
|
32 15D+1 0.00000 5.61812 0.00000 0.00000 0.00000
|
|
33 15D-1 5.61812 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 4.50455 -0.18010
|
|
35 15D-2 0.00000 0.00000 5.61812 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 -0.08130 -2.03344
|
|
37 16D+1 0.00000 -1.71173 0.00000 0.00000 0.00000
|
|
38 16D-1 -1.71173 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 -2.03344 0.08130
|
|
40 16D-2 0.00000 0.00000 -1.71173 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.05033 1.25879
|
|
42 17D+1 0.00000 0.86748 0.00000 0.00000 0.00000
|
|
43 17D-1 0.86748 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 1.25879 -0.05033
|
|
45 17D-2 0.00000 0.00000 0.86748 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.55595 0.00000 0.00000
|
|
47 18F+1 0.34045 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.34045 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 -0.43952 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.43952 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 -2.33921 0.00000 0.00000
|
|
54 19F+1 1.43247 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 1.43247 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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|
|
300 14F 0 -0.12500 0.12500 -0.03593 0.00364 0.09101
|
|
301 14F+1 0.02200 0.08061 0.07248 -0.01663 -0.13073
|
|
302 14F-1 0.08061 0.02200 -0.07248 -0.00614 0.13164
|
|
303 14F+2 -0.00514 -0.00514 0.00000 0.15091 -0.00603
|
|
304 14F-2 0.01862 -0.01862 -0.01862 0.00000 0.00000
|
|
305 14F+3 -0.02840 -0.09567 -0.10197 -0.11028 -0.03972
|
|
306 14F-3 0.09567 0.02840 -0.10197 0.10675 -0.04840
|
|
307 15G 0 0.00621 -0.00621 -0.00399 -0.00027 -0.00664
|
|
308 15G+1 -0.00535 0.00144 -0.00596 0.00020 -0.00980
|
|
309 15G-1 0.00144 -0.00535 0.00596 0.00098 0.00975
|
|
310 15G+2 0.00199 0.00199 0.00000 0.01028 -0.00041
|
|
311 15G-2 -0.00087 0.00087 -0.00408 -0.00049 -0.01238
|
|
312 15G+3 0.00296 0.00382 0.00132 -0.01180 -0.00245
|
|
313 15G-3 -0.00382 -0.00296 0.00132 0.01156 -0.00339
|
|
314 15G+4 0.00375 -0.00375 -0.00637 0.00031 0.00785
|
|
315 15G-4 0.00605 0.00605 0.00000 -0.00936 0.00037
|
|
196 197 198 199 200
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (E)--V
|
|
Eigenvalues -- 6.57730 6.81307 6.81307 6.81307 7.16059
|
|
1 1 Si 1S -0.08637 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.03889 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.23519 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -1.89381 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -3.72305 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 6.88426 0.00000 0.00000 0.00000 0.00000
|
|
7 7S -0.23480 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 -0.04886 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 -0.04886 0.00000
|
|
10 8PZ 0.00000 -0.04886 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.07863 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.07863 0.00000
|
|
13 9PZ 0.00000 0.07863 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00085 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00085 0.00000
|
|
16 10PZ 0.00000 0.00085 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 3.25564 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 3.25564 0.00000
|
|
19 11PZ 0.00000 3.25564 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 4.47234 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 4.47234 0.00000
|
|
22 12PZ 0.00000 4.47234 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 -0.01110 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 -0.01110 0.00000
|
|
25 13PZ 0.00000 -0.01110 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.02312
|
|
27 14D+1 0.00000 0.00000 0.00000 1.32642 0.00000
|
|
28 14D-1 0.00000 0.00000 1.32642 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.41951
|
|
30 14D-2 0.00000 1.32642 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.31530
|
|
32 15D+1 0.00000 0.00000 0.00000 -2.12276 0.00000
|
|
33 15D-1 0.00000 0.00000 -2.12276 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 5.72152
|
|
35 15D-2 0.00000 -2.12276 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00987
|
|
37 16D+1 0.00000 0.00000 0.00000 0.63545 0.00000
|
|
38 16D-1 0.00000 0.00000 0.63545 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.17902
|
|
40 16D-2 0.00000 0.63545 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 -0.04281
|
|
42 17D+1 0.00000 0.00000 0.00000 0.33319 0.00000
|
|
43 17D-1 0.00000 0.00000 0.33319 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 -0.77680
|
|
45 17D-2 0.00000 0.33319 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 -0.35824 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.21937 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.21937 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.56816 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 -0.28321 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.28321 0.00000
|
|
53 19F 0 0.00000 1.81928 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 -1.11407 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 -1.11407 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 1.99150 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 1.43826 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -1.43826 0.00000
|
|
60 20F 0 0.00000 -0.07477 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.04578 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.04578 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 -0.04172 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 -0.05911 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.05911 0.00000
|
|
67 21G 0 -0.44293 0.00000 0.00000 0.00000 -0.04663
|
|
68 21G+1 0.00000 0.00000 0.00000 -0.15331 0.00000
|
|
69 21G-1 0.00000 0.00000 -0.15331 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 1.31092
|
|
71 21G-2 0.00000 0.43364 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 -0.40563 0.00000
|
|
73 21G-3 0.00000 0.00000 0.40563 0.00000 0.00000
|
|
74 21G+4 -0.37434 0.00000 0.00000 0.00000 0.05518
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.42851 0.00000 0.00000 0.00000 -0.03494
|
|
77 22G+1 0.00000 0.00000 0.00000 -0.07739 0.00000
|
|
78 22G-1 0.00000 0.00000 -0.07739 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.98226
|
|
80 22G-2 0.00000 0.21891 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 -0.20477 0.00000
|
|
82 22G-3 0.00000 0.00000 0.20477 0.00000 0.00000
|
|
83 22G+4 -0.36216 0.00000 0.00000 0.00000 0.04134
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.39126 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.22005 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.22005 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.08312
|
|
90 23H+3 0.00000 0.00000 0.77323 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 -0.77323 0.00000
|
|
92 23H+4 0.00000 0.71482 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 1.50834
|
|
94 23H+5 0.00000 0.00000 -0.13321 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 -0.13321 0.00000
|
|
96 2 H 1S -0.04697 0.04255 0.04255 0.04255 0.00000
|
|
97 2S 0.05346 0.16699 0.16699 0.16699 0.00000
|
|
98 3S -1.85486 1.13459 1.13459 1.13459 0.00000
|
|
99 4S -0.19002 -4.08406 -4.08406 -4.08406 0.00000
|
|
100 5S -0.06142 0.25951 0.25951 0.25951 0.00000
|
|
101 6PX -0.05692 0.08680 -0.02544 0.08680 -0.07870
|
|
102 6PY -0.05692 0.08680 0.08680 -0.02544 0.08388
|
|
103 6PZ -0.05692 -0.02544 0.08680 0.08680 -0.00517
|
|
104 7PX 0.48305 -0.73907 0.21301 -0.73907 0.68883
|
|
105 7PY 0.48305 -0.73907 -0.73907 0.21301 -0.73411
|
|
106 7PZ 0.48305 0.21301 -0.73907 -0.73907 0.04527
|
|
107 8PX -0.05750 0.69260 -0.97263 0.69260 -1.55663
|
|
108 8PY -0.05750 0.69260 0.69260 -0.97263 1.65894
|
|
109 8PZ -0.05750 -0.97263 0.69260 0.69260 -0.10231
|
|
110 9PX -0.01467 1.17603 0.55297 1.17603 -0.61435
|
|
111 9PY -0.01467 1.17603 1.17603 0.55297 0.65473
|
|
112 9PZ -0.01467 0.55297 1.17603 1.17603 -0.04038
|
|
113 10D 0 0.00000 -0.00453 0.00226 0.00226 -0.00153
|
|
114 10D+1 0.04744 -0.03006 -0.03006 -0.04186 -0.02063
|
|
115 10D-1 0.04744 -0.03006 -0.04186 -0.03006 0.01935
|
|
116 10D+2 0.00000 0.00000 -0.00392 0.00392 -0.02770
|
|
117 10D-2 0.04744 -0.04186 -0.03006 -0.03006 0.00127
|
|
118 11D 0 0.00000 0.02230 -0.01115 -0.01115 0.01281
|
|
119 11D+1 -0.34499 0.23715 0.23715 0.33952 0.16772
|
|
120 11D-1 -0.34499 0.23715 0.33952 0.23715 -0.15738
|
|
121 11D+2 0.00000 0.00000 0.01931 -0.01931 0.23237
|
|
122 11D-2 -0.34499 0.33952 0.23715 0.23715 -0.01034
|
|
123 12D 0 0.00000 0.78433 -0.39217 -0.39217 0.07784
|
|
124 12D+1 0.39223 -0.27906 -0.27906 -1.01964 0.51282
|
|
125 12D-1 0.39223 -0.27906 -1.01964 -0.27906 -0.48120
|
|
126 12D+2 0.00000 0.00000 0.67925 -0.67925 1.41244
|
|
127 12D-2 0.39223 -1.01964 -0.27906 -0.27906 -0.03163
|
|
128 13F 0 -0.00503 0.01663 -0.00287 -0.00287 0.00136
|
|
129 13F+1 0.00308 0.01195 -0.01018 -0.00844 0.00267
|
|
130 13F-1 0.00308 0.01195 -0.00844 -0.01018 0.00084
|
|
131 13F+2 0.00000 0.00000 0.01290 -0.01290 0.03553
|
|
132 13F-2 0.00450 -0.01197 -0.01197 -0.01197 0.00000
|
|
133 13F+3 -0.00398 0.00563 0.01314 -0.01017 0.02833
|
|
134 13F-3 0.00398 -0.00563 0.01017 -0.01314 0.02733
|
|
135 14F 0 0.08822 -0.25350 -0.00278 -0.00278 -0.01901
|
|
136 14F+1 -0.05402 -0.19509 0.15523 0.19849 -0.05780
|
|
137 14F-1 -0.05402 -0.19509 0.19849 0.15523 0.00523
|
|
138 14F+2 0.00000 0.00000 -0.24892 0.24892 -0.54244
|
|
139 14F-2 -0.11801 0.15722 0.15722 0.15722 0.00000
|
|
140 14F+3 0.06975 -0.15463 -0.20041 0.15024 -0.41056
|
|
141 14F-3 -0.06975 0.15463 -0.15024 0.20041 -0.39388
|
|
142 15G 0 0.00803 -0.00045 -0.00180 -0.00180 0.00005
|
|
143 15G+1 0.00074 -0.00471 0.00140 -0.00143 0.00482
|
|
144 15G-1 0.00074 -0.00471 -0.00143 0.00140 -0.00635
|
|
145 15G+2 0.00000 0.00000 -0.00121 0.00121 -0.00137
|
|
146 15G-2 -0.00208 0.00404 0.00467 0.00467 -0.00033
|
|
147 15G+3 0.00195 -0.00322 -0.00553 -0.00378 -0.00752
|
|
148 15G-3 -0.00195 0.00322 0.00378 0.00553 -0.00775
|
|
149 15G+4 0.00679 -0.00220 -0.00061 -0.00061 -0.00006
|
|
150 15G-4 0.00000 0.00000 -0.00327 0.00327 -0.01585
|
|
151 3 H 1S -0.04697 0.04255 -0.04255 -0.04255 0.00000
|
|
152 2S 0.05346 0.16699 -0.16699 -0.16699 0.00000
|
|
153 3S -1.85486 1.13459 -1.13459 -1.13459 0.00000
|
|
154 4S -0.19002 -4.08406 4.08406 4.08406 0.00000
|
|
155 5S -0.06142 0.25951 -0.25951 -0.25951 0.00000
|
|
156 6PX 0.05692 -0.08680 -0.02544 0.08680 0.07870
|
|
157 6PY 0.05692 -0.08680 0.08680 -0.02544 -0.08388
|
|
158 6PZ -0.05692 -0.02544 -0.08680 -0.08680 -0.00517
|
|
159 7PX -0.48305 0.73907 0.21301 -0.73907 -0.68883
|
|
160 7PY -0.48305 0.73907 -0.73907 0.21301 0.73411
|
|
161 7PZ 0.48305 0.21301 0.73907 0.73907 0.04527
|
|
162 8PX 0.05750 -0.69260 -0.97263 0.69260 1.55663
|
|
163 8PY 0.05750 -0.69260 0.69260 -0.97263 -1.65894
|
|
164 8PZ -0.05750 -0.97263 -0.69260 -0.69260 -0.10231
|
|
165 9PX 0.01467 -1.17603 0.55297 1.17603 0.61435
|
|
166 9PY 0.01467 -1.17603 1.17603 0.55297 -0.65473
|
|
167 9PZ -0.01467 0.55297 -1.17603 -1.17603 -0.04038
|
|
168 10D 0 0.00000 -0.00453 -0.00226 -0.00226 -0.00153
|
|
169 10D+1 -0.04744 0.03006 -0.03006 -0.04186 0.02063
|
|
170 10D-1 -0.04744 0.03006 -0.04186 -0.03006 -0.01935
|
|
171 10D+2 0.00000 0.00000 0.00392 -0.00392 -0.02770
|
|
172 10D-2 0.04744 -0.04186 0.03006 0.03006 0.00127
|
|
173 11D 0 0.00000 0.02230 0.01115 0.01115 0.01281
|
|
174 11D+1 0.34499 -0.23715 0.23715 0.33952 -0.16772
|
|
175 11D-1 0.34499 -0.23715 0.33952 0.23715 0.15738
|
|
176 11D+2 0.00000 0.00000 -0.01931 0.01931 0.23237
|
|
177 11D-2 -0.34499 0.33952 -0.23715 -0.23715 -0.01034
|
|
178 12D 0 0.00000 0.78433 0.39217 0.39217 0.07784
|
|
179 12D+1 -0.39223 0.27906 -0.27906 -1.01964 -0.51282
|
|
180 12D-1 -0.39223 0.27906 -1.01964 -0.27906 0.48120
|
|
181 12D+2 0.00000 0.00000 -0.67925 0.67925 1.41244
|
|
182 12D-2 0.39223 -1.01964 0.27906 0.27906 -0.03163
|
|
183 13F 0 -0.00503 0.01663 0.00287 0.00287 0.00136
|
|
184 13F+1 -0.00308 -0.01195 -0.01018 -0.00844 -0.00267
|
|
185 13F-1 -0.00308 -0.01195 -0.00844 -0.01018 -0.00084
|
|
186 13F+2 0.00000 0.00000 -0.01290 0.01290 0.03553
|
|
187 13F-2 0.00450 -0.01197 0.01197 0.01197 0.00000
|
|
188 13F+3 0.00398 -0.00563 0.01314 -0.01017 -0.02833
|
|
189 13F-3 -0.00398 0.00563 0.01017 -0.01314 -0.02733
|
|
190 14F 0 0.08822 -0.25350 0.00278 0.00278 -0.01901
|
|
191 14F+1 0.05402 0.19509 0.15523 0.19849 0.05780
|
|
192 14F-1 0.05402 0.19509 0.19849 0.15523 -0.00523
|
|
193 14F+2 0.00000 0.00000 0.24892 -0.24892 -0.54244
|
|
194 14F-2 -0.11801 0.15722 -0.15722 -0.15722 0.00000
|
|
195 14F+3 -0.06975 0.15463 -0.20041 0.15024 0.41056
|
|
196 14F-3 0.06975 -0.15463 -0.15024 0.20041 0.39388
|
|
197 15G 0 0.00803 -0.00045 0.00180 0.00180 0.00005
|
|
198 15G+1 -0.00074 0.00471 0.00140 -0.00143 -0.00482
|
|
199 15G-1 -0.00074 0.00471 -0.00143 0.00140 0.00635
|
|
200 15G+2 0.00000 0.00000 0.00121 -0.00121 -0.00137
|
|
201 15G-2 -0.00208 0.00404 -0.00467 -0.00467 -0.00033
|
|
202 15G+3 -0.00195 0.00322 -0.00553 -0.00378 0.00752
|
|
203 15G-3 0.00195 -0.00322 0.00378 0.00553 0.00775
|
|
204 15G+4 0.00679 -0.00220 0.00061 0.00061 -0.00006
|
|
205 15G-4 0.00000 0.00000 0.00327 -0.00327 -0.01585
|
|
206 4 H 1S -0.04697 -0.04255 -0.04255 0.04255 0.00000
|
|
207 2S 0.05346 -0.16699 -0.16699 0.16699 0.00000
|
|
208 3S -1.85486 -1.13459 -1.13459 1.13459 0.00000
|
|
209 4S -0.19002 4.08406 4.08406 -4.08406 0.00000
|
|
210 5S -0.06142 -0.25951 -0.25951 0.25951 0.00000
|
|
211 6PX 0.05692 0.08680 -0.02544 -0.08680 0.07870
|
|
212 6PY -0.05692 -0.08680 -0.08680 -0.02544 0.08388
|
|
213 6PZ 0.05692 -0.02544 0.08680 -0.08680 0.00517
|
|
214 7PX -0.48305 -0.73907 0.21301 0.73907 -0.68883
|
|
215 7PY 0.48305 0.73907 0.73907 0.21301 -0.73411
|
|
216 7PZ -0.48305 0.21301 -0.73907 0.73907 -0.04527
|
|
217 8PX 0.05750 0.69260 -0.97263 -0.69260 1.55663
|
|
218 8PY -0.05750 -0.69260 -0.69260 -0.97263 1.65894
|
|
219 8PZ 0.05750 -0.97263 0.69260 -0.69260 0.10231
|
|
220 9PX 0.01467 1.17603 0.55297 -1.17603 0.61435
|
|
221 9PY -0.01467 -1.17603 -1.17603 0.55297 0.65473
|
|
222 9PZ 0.01467 0.55297 1.17603 -1.17603 0.04038
|
|
223 10D 0 0.00000 0.00453 -0.00226 0.00226 -0.00153
|
|
224 10D+1 0.04744 0.03006 0.03006 -0.04186 -0.02063
|
|
225 10D-1 -0.04744 -0.03006 -0.04186 0.03006 -0.01935
|
|
226 10D+2 0.00000 0.00000 0.00392 0.00392 -0.02770
|
|
227 10D-2 -0.04744 -0.04186 -0.03006 0.03006 -0.00127
|
|
228 11D 0 0.00000 -0.02230 0.01115 -0.01115 0.01281
|
|
229 11D+1 -0.34499 -0.23715 -0.23715 0.33952 0.16772
|
|
230 11D-1 0.34499 0.23715 0.33952 -0.23715 0.15738
|
|
231 11D+2 0.00000 0.00000 -0.01931 -0.01931 0.23237
|
|
232 11D-2 0.34499 0.33952 0.23715 -0.23715 0.01034
|
|
233 12D 0 0.00000 -0.78433 0.39217 -0.39217 0.07784
|
|
234 12D+1 0.39223 0.27906 0.27906 -1.01964 0.51282
|
|
235 12D-1 -0.39223 -0.27906 -1.01964 0.27906 0.48120
|
|
236 12D+2 0.00000 0.00000 -0.67925 -0.67925 1.41244
|
|
237 12D-2 -0.39223 -1.01964 -0.27906 0.27906 0.03163
|
|
238 13F 0 0.00503 0.01663 -0.00287 0.00287 -0.00136
|
|
239 13F+1 -0.00308 0.01195 -0.01018 0.00844 -0.00267
|
|
240 13F-1 0.00308 -0.01195 0.00844 -0.01018 0.00084
|
|
241 13F+2 0.00000 0.00000 0.01290 0.01290 -0.03553
|
|
242 13F-2 0.00450 0.01197 0.01197 -0.01197 0.00000
|
|
243 13F+3 0.00398 0.00563 0.01314 0.01017 -0.02833
|
|
244 13F-3 0.00398 0.00563 -0.01017 -0.01314 0.02733
|
|
245 14F 0 -0.08822 -0.25350 -0.00278 0.00278 0.01901
|
|
246 14F+1 0.05402 -0.19509 0.15523 -0.19849 0.05780
|
|
247 14F-1 -0.05402 0.19509 -0.19849 0.15523 0.00523
|
|
248 14F+2 0.00000 0.00000 -0.24892 -0.24892 0.54244
|
|
249 14F-2 -0.11801 -0.15722 -0.15722 0.15722 0.00000
|
|
250 14F+3 -0.06975 -0.15463 -0.20041 -0.15024 0.41056
|
|
251 14F-3 -0.06975 -0.15463 0.15024 0.20041 -0.39388
|
|
252 15G 0 0.00803 0.00045 0.00180 -0.00180 0.00005
|
|
253 15G+1 0.00074 0.00471 -0.00140 -0.00143 0.00482
|
|
254 15G-1 -0.00074 -0.00471 -0.00143 -0.00140 0.00635
|
|
255 15G+2 0.00000 0.00000 0.00121 0.00121 -0.00137
|
|
256 15G-2 0.00208 0.00404 0.00467 -0.00467 0.00033
|
|
257 15G+3 0.00195 0.00322 0.00553 -0.00378 -0.00752
|
|
258 15G-3 0.00195 0.00322 0.00378 -0.00553 0.00775
|
|
259 15G+4 0.00679 0.00220 0.00061 -0.00061 -0.00006
|
|
260 15G-4 0.00000 0.00000 -0.00327 -0.00327 0.01585
|
|
261 5 H 1S -0.04697 -0.04255 0.04255 -0.04255 0.00000
|
|
262 2S 0.05346 -0.16699 0.16699 -0.16699 0.00000
|
|
263 3S -1.85486 -1.13459 1.13459 -1.13459 0.00000
|
|
264 4S -0.19002 4.08406 -4.08406 4.08406 0.00000
|
|
265 5S -0.06142 -0.25951 0.25951 -0.25951 0.00000
|
|
266 6PX -0.05692 -0.08680 -0.02544 -0.08680 -0.07870
|
|
267 6PY 0.05692 0.08680 -0.08680 -0.02544 -0.08388
|
|
268 6PZ 0.05692 -0.02544 -0.08680 0.08680 0.00517
|
|
269 7PX 0.48305 0.73907 0.21301 0.73907 0.68883
|
|
270 7PY -0.48305 -0.73907 0.73907 0.21301 0.73411
|
|
271 7PZ -0.48305 0.21301 0.73907 -0.73907 -0.04527
|
|
272 8PX -0.05750 -0.69260 -0.97263 -0.69260 -1.55663
|
|
273 8PY 0.05750 0.69260 -0.69260 -0.97263 -1.65894
|
|
274 8PZ 0.05750 -0.97263 -0.69260 0.69260 0.10231
|
|
275 9PX -0.01467 -1.17603 0.55297 -1.17603 -0.61435
|
|
276 9PY 0.01467 1.17603 -1.17603 0.55297 -0.65473
|
|
277 9PZ 0.01467 0.55297 -1.17603 1.17603 0.04038
|
|
278 10D 0 0.00000 0.00453 0.00226 -0.00226 -0.00153
|
|
279 10D+1 -0.04744 -0.03006 0.03006 -0.04186 0.02063
|
|
280 10D-1 0.04744 0.03006 -0.04186 0.03006 0.01935
|
|
281 10D+2 0.00000 0.00000 -0.00392 -0.00392 -0.02770
|
|
282 10D-2 -0.04744 -0.04186 0.03006 -0.03006 -0.00127
|
|
283 11D 0 0.00000 -0.02230 -0.01115 0.01115 0.01281
|
|
284 11D+1 0.34499 0.23715 -0.23715 0.33952 -0.16772
|
|
285 11D-1 -0.34499 -0.23715 0.33952 -0.23715 -0.15738
|
|
286 11D+2 0.00000 0.00000 0.01931 0.01931 0.23237
|
|
287 11D-2 0.34499 0.33952 -0.23715 0.23715 0.01034
|
|
288 12D 0 0.00000 -0.78433 -0.39217 0.39217 0.07784
|
|
289 12D+1 -0.39223 -0.27906 0.27906 -1.01964 -0.51282
|
|
290 12D-1 0.39223 0.27906 -1.01964 0.27906 -0.48120
|
|
291 12D+2 0.00000 0.00000 0.67925 0.67925 1.41244
|
|
292 12D-2 -0.39223 -1.01964 0.27906 -0.27906 0.03163
|
|
293 13F 0 0.00503 0.01663 0.00287 -0.00287 -0.00136
|
|
294 13F+1 0.00308 -0.01195 -0.01018 0.00844 0.00267
|
|
295 13F-1 -0.00308 0.01195 0.00844 -0.01018 -0.00084
|
|
296 13F+2 0.00000 0.00000 -0.01290 -0.01290 -0.03553
|
|
297 13F-2 0.00450 0.01197 -0.01197 0.01197 0.00000
|
|
298 13F+3 -0.00398 -0.00563 0.01314 0.01017 0.02833
|
|
299 13F-3 -0.00398 -0.00563 -0.01017 -0.01314 -0.02733
|
|
300 14F 0 -0.08822 -0.25350 0.00278 -0.00278 0.01901
|
|
301 14F+1 -0.05402 0.19509 0.15523 -0.19849 -0.05780
|
|
302 14F-1 0.05402 -0.19509 -0.19849 0.15523 -0.00523
|
|
303 14F+2 0.00000 0.00000 0.24892 0.24892 0.54244
|
|
304 14F-2 -0.11801 -0.15722 0.15722 -0.15722 0.00000
|
|
305 14F+3 0.06975 0.15463 -0.20041 -0.15024 -0.41056
|
|
306 14F-3 0.06975 0.15463 0.15024 0.20041 0.39388
|
|
307 15G 0 0.00803 0.00045 -0.00180 0.00180 0.00005
|
|
308 15G+1 -0.00074 -0.00471 -0.00140 -0.00143 -0.00482
|
|
309 15G-1 0.00074 0.00471 -0.00143 -0.00140 -0.00635
|
|
310 15G+2 0.00000 0.00000 -0.00121 -0.00121 -0.00137
|
|
311 15G-2 0.00208 0.00404 -0.00467 0.00467 0.00033
|
|
312 15G+3 -0.00195 -0.00322 0.00553 -0.00378 0.00752
|
|
313 15G-3 -0.00195 -0.00322 0.00378 -0.00553 -0.00775
|
|
314 15G+4 0.00679 0.00220 -0.00061 0.00061 -0.00006
|
|
315 15G-4 0.00000 0.00000 0.00327 0.00327 0.01585
|
|
201 202 203 204 205
|
|
(E)--V (T1)--V (T1)--V (T1)--V (T2)--V
|
|
Eigenvalues -- 7.16059 7.31800 7.31800 7.31800 7.33368
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 -0.05054
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.25035
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 1.47680
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 -2.36490
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -1.30962
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.28748
|
|
26 14D 0 0.41951 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 -0.02312 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 -0.50564
|
|
31 15D 0 5.72152 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 -0.31530 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 3.95762
|
|
36 16D 0 0.17902 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 -0.00987 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 -0.55215
|
|
41 17D 0 -0.77680 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.04281 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.13374
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.32206
|
|
47 18F+1 0.00000 0.00000 0.57706 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.57706 0.00000
|
|
49 18F+2 0.00000 0.72993 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.44699 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 -0.44699 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 -2.05415
|
|
54 19F+1 0.00000 0.00000 3.72475 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 3.72475 0.00000
|
|
56 19F+2 0.00000 4.71148 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 2.88518 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 -2.88518 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.10978
|
|
61 20F+1 0.00000 0.00000 0.13997 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.13997 0.00000
|
|
63 20F+2 0.00000 0.17705 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.10842 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 -0.10842 0.00000
|
|
67 21G 0 -0.84620 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 1.98463 0.00000
|
|
69 21G-1 0.00000 0.00000 1.98463 0.00000 0.00000
|
|
70 21G+2 -0.07224 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 -1.22487
|
|
72 21G+3 0.00000 0.00000 0.00000 -0.75012 0.00000
|
|
73 21G-3 0.00000 0.00000 0.75012 0.00000 0.00000
|
|
74 21G+4 1.00123 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 2.12166 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.63404 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.76826 0.00000
|
|
78 22G-1 0.00000 0.00000 0.76826 0.00000 0.00000
|
|
79 22G+2 -0.05413 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 -1.43531
|
|
81 22G+3 0.00000 0.00000 0.00000 -0.29037 0.00000
|
|
82 22G-3 0.00000 0.00000 0.29037 0.00000 0.00000
|
|
83 22G+4 0.75021 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.82130 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 1.13095
|
|
86 23H+1 0.00000 0.00000 0.22724 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.22724 0.00000
|
|
88 23H+2 0.00000 -0.34355 0.00000 0.00000 0.00000
|
|
89 23H-2 1.50834 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 -0.10519 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.10519 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 -0.04079
|
|
93 23H-4 -0.08312 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.23521 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 -0.23521 0.00000
|
|
96 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.05556
|
|
97 2S 0.00000 0.00000 0.00000 0.00000 0.24120
|
|
98 3S 0.00000 0.00000 0.00000 0.00000 -0.35933
|
|
99 4S 0.00000 0.00000 0.00000 0.00000 -0.18728
|
|
100 5S 0.00000 0.00000 0.00000 0.00000 0.31271
|
|
101 6PX 0.05141 -0.10278 0.00000 0.10278 -0.00071
|
|
102 6PY 0.04245 0.10278 0.10278 0.00000 -0.00071
|
|
103 6PZ -0.09386 0.00000 -0.10278 -0.10278 0.12437
|
|
104 7PX -0.44998 0.93783 0.00000 -0.93783 -0.00759
|
|
105 7PY -0.37156 -0.93783 -0.93783 0.00000 -0.00759
|
|
106 7PZ 0.82154 0.00000 0.93783 0.93783 -1.11750
|
|
107 8PX 1.01686 -1.85360 0.00000 1.85360 -0.44692
|
|
108 8PY 0.83966 1.85360 1.85360 0.00000 -0.44692
|
|
109 8PZ -1.85651 0.00000 -1.85360 -1.85360 2.10278
|
|
110 9PX 0.40132 -0.92716 0.00000 0.92716 -0.12126
|
|
111 9PY 0.33138 0.92716 0.92716 0.00000 -0.12126
|
|
112 9PZ -0.73271 0.00000 -0.92716 -0.92716 0.63149
|
|
113 10D 0 -0.02770 0.00000 0.00572 0.00572 0.03274
|
|
114 10D+1 -0.01044 -0.00258 -0.00258 0.00000 -0.01452
|
|
115 10D-1 -0.01264 0.00258 0.00000 -0.00258 -0.01452
|
|
116 10D+2 0.00153 0.00661 0.00330 -0.00330 0.00000
|
|
117 10D-2 0.02308 0.00000 0.00258 0.00258 -0.04106
|
|
118 11D 0 0.23237 0.00000 -0.04928 -0.04928 -0.27826
|
|
119 11D+1 0.08489 0.05982 0.05982 0.00000 0.06888
|
|
120 11D-1 0.10281 -0.05982 0.00000 0.05982 0.06888
|
|
121 11D+2 -0.01281 -0.05691 -0.02845 0.02845 0.00000
|
|
122 11D-2 -0.18770 0.00000 -0.05982 -0.05982 0.30919
|
|
123 12D 0 1.41244 0.00000 1.17032 1.17032 -1.04323
|
|
124 12D+1 0.25956 0.80072 0.80072 0.00000 -0.46533
|
|
125 12D-1 0.31434 -0.80072 0.00000 0.80072 -0.46533
|
|
126 12D+2 -0.07784 1.35137 0.67568 -0.67568 0.00000
|
|
127 12D-2 -0.57390 0.00000 -0.80072 -0.80072 0.47708
|
|
128 13F 0 0.02476 0.00000 -0.00052 -0.00052 -0.01779
|
|
129 13F+1 0.03185 0.01330 0.02889 0.01267 -0.03004
|
|
130 13F-1 0.03195 -0.01330 0.01267 0.02889 -0.03004
|
|
131 13F+2 -0.00196 0.03654 0.01643 -0.01643 0.00000
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00000 0.01208
|
|
133 13F+3 0.00752 0.00965 0.02238 0.01047 -0.01239
|
|
134 13F-3 -0.01059 0.00965 -0.01047 -0.02238 0.01239
|
|
135 14F 0 -0.34489 0.00000 -0.05857 -0.05857 0.22045
|
|
136 14F+1 -0.47525 -0.17204 -0.36093 -0.24377 0.38808
|
|
137 14F-1 -0.47872 0.17204 -0.24377 -0.36093 0.38808
|
|
138 14F+2 0.02989 -0.45654 -0.26298 0.26298 0.00000
|
|
139 14F-2 0.00000 0.00000 0.00000 0.00000 -0.05220
|
|
140 14F+3 -0.12918 -0.20734 -0.27957 -0.11474 0.19725
|
|
141 14F-3 0.17351 -0.20734 0.11474 0.27957 -0.19725
|
|
142 15G 0 0.00088 0.00000 0.00638 0.00638 -0.00592
|
|
143 15G+1 -0.01420 -0.00487 -0.00238 0.00132 0.00709
|
|
144 15G-1 -0.01358 0.00487 0.00132 -0.00238 0.00709
|
|
145 15G+2 0.00008 -0.01142 -0.00571 0.00571 0.00000
|
|
146 15G-2 -0.00597 0.00000 -0.01026 -0.01026 0.00751
|
|
147 15G+3 0.00248 -0.00913 -0.01007 -0.00050 0.00339
|
|
148 15G-3 -0.00164 -0.00913 0.00050 0.01007 -0.00339
|
|
149 15G+4 -0.00104 0.00000 -0.00755 -0.00755 -0.00225
|
|
150 15G-4 0.00087 0.00141 0.00133 -0.00133 0.00000
|
|
151 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.05556
|
|
152 2S 0.00000 0.00000 0.00000 0.00000 0.24120
|
|
153 3S 0.00000 0.00000 0.00000 0.00000 -0.35933
|
|
154 4S 0.00000 0.00000 0.00000 0.00000 -0.18728
|
|
155 5S 0.00000 0.00000 0.00000 0.00000 0.31271
|
|
156 6PX -0.05141 0.10278 0.00000 0.10278 0.00071
|
|
157 6PY -0.04245 -0.10278 0.10278 0.00000 0.00071
|
|
158 6PZ -0.09386 0.00000 0.10278 0.10278 0.12437
|
|
159 7PX 0.44998 -0.93783 0.00000 -0.93783 0.00759
|
|
160 7PY 0.37156 0.93783 -0.93783 0.00000 0.00759
|
|
161 7PZ 0.82154 0.00000 -0.93783 -0.93783 -1.11750
|
|
162 8PX -1.01686 1.85360 0.00000 1.85360 0.44692
|
|
163 8PY -0.83966 -1.85360 1.85360 0.00000 0.44692
|
|
164 8PZ -1.85651 0.00000 1.85360 1.85360 2.10278
|
|
165 9PX -0.40132 0.92716 0.00000 0.92716 0.12126
|
|
166 9PY -0.33138 -0.92716 0.92716 0.00000 0.12126
|
|
167 9PZ -0.73271 0.00000 0.92716 0.92716 0.63149
|
|
168 10D 0 -0.02770 0.00000 -0.00572 -0.00572 0.03274
|
|
169 10D+1 0.01044 0.00258 -0.00258 0.00000 0.01452
|
|
170 10D-1 0.01264 -0.00258 0.00000 -0.00258 0.01452
|
|
171 10D+2 0.00153 0.00661 -0.00330 0.00330 0.00000
|
|
172 10D-2 0.02308 0.00000 -0.00258 -0.00258 -0.04106
|
|
173 11D 0 0.23237 0.00000 0.04928 0.04928 -0.27826
|
|
174 11D+1 -0.08489 -0.05982 0.05982 0.00000 -0.06888
|
|
175 11D-1 -0.10281 0.05982 0.00000 0.05982 -0.06888
|
|
176 11D+2 -0.01281 -0.05691 0.02845 -0.02845 0.00000
|
|
177 11D-2 -0.18770 0.00000 0.05982 0.05982 0.30919
|
|
178 12D 0 1.41244 0.00000 -1.17032 -1.17032 -1.04323
|
|
179 12D+1 -0.25956 -0.80072 0.80072 0.00000 0.46533
|
|
180 12D-1 -0.31434 0.80072 0.00000 0.80072 0.46533
|
|
181 12D+2 -0.07784 1.35137 -0.67568 0.67568 0.00000
|
|
182 12D-2 -0.57390 0.00000 0.80072 0.80072 0.47708
|
|
183 13F 0 0.02476 0.00000 0.00052 0.00052 -0.01779
|
|
184 13F+1 -0.03185 -0.01330 0.02889 0.01267 0.03004
|
|
185 13F-1 -0.03195 0.01330 0.01267 0.02889 0.03004
|
|
186 13F+2 -0.00196 0.03654 -0.01643 0.01643 0.00000
|
|
187 13F-2 0.00000 0.00000 0.00000 0.00000 0.01208
|
|
188 13F+3 -0.00752 -0.00965 0.02238 0.01047 0.01239
|
|
189 13F-3 0.01059 -0.00965 -0.01047 -0.02238 -0.01239
|
|
190 14F 0 -0.34489 0.00000 0.05857 0.05857 0.22045
|
|
191 14F+1 0.47525 0.17204 -0.36093 -0.24377 -0.38808
|
|
192 14F-1 0.47872 -0.17204 -0.24377 -0.36093 -0.38808
|
|
193 14F+2 0.02989 -0.45654 0.26298 -0.26298 0.00000
|
|
194 14F-2 0.00000 0.00000 0.00000 0.00000 -0.05220
|
|
195 14F+3 0.12918 0.20734 -0.27957 -0.11474 -0.19725
|
|
196 14F-3 -0.17351 0.20734 0.11474 0.27957 0.19725
|
|
197 15G 0 0.00088 0.00000 -0.00638 -0.00638 -0.00592
|
|
198 15G+1 0.01420 0.00487 -0.00238 0.00132 -0.00709
|
|
199 15G-1 0.01358 -0.00487 0.00132 -0.00238 -0.00709
|
|
200 15G+2 0.00008 -0.01142 0.00571 -0.00571 0.00000
|
|
201 15G-2 -0.00597 0.00000 0.01026 0.01026 0.00751
|
|
202 15G+3 -0.00248 0.00913 -0.01007 -0.00050 -0.00339
|
|
203 15G-3 0.00164 0.00913 0.00050 0.01007 0.00339
|
|
204 15G+4 -0.00104 0.00000 0.00755 0.00755 -0.00225
|
|
205 15G-4 0.00087 0.00141 -0.00133 0.00133 0.00000
|
|
206 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05556
|
|
207 2S 0.00000 0.00000 0.00000 0.00000 -0.24120
|
|
208 3S 0.00000 0.00000 0.00000 0.00000 0.35933
|
|
209 4S 0.00000 0.00000 0.00000 0.00000 0.18728
|
|
210 5S 0.00000 0.00000 0.00000 0.00000 -0.31271
|
|
211 6PX -0.05141 -0.10278 0.00000 -0.10278 -0.00071
|
|
212 6PY 0.04245 -0.10278 -0.10278 0.00000 0.00071
|
|
213 6PZ 0.09386 0.00000 -0.10278 0.10278 0.12437
|
|
214 7PX 0.44998 0.93783 0.00000 0.93783 -0.00759
|
|
215 7PY -0.37156 0.93783 0.93783 0.00000 0.00759
|
|
216 7PZ -0.82154 0.00000 0.93783 -0.93783 -1.11750
|
|
217 8PX -1.01686 -1.85360 0.00000 -1.85360 -0.44692
|
|
218 8PY 0.83966 -1.85360 -1.85360 0.00000 0.44692
|
|
219 8PZ 1.85651 0.00000 -1.85360 1.85360 2.10278
|
|
220 9PX -0.40132 -0.92716 0.00000 -0.92716 -0.12126
|
|
221 9PY 0.33138 -0.92716 -0.92716 0.00000 0.12126
|
|
222 9PZ 0.73271 0.00000 -0.92716 0.92716 0.63149
|
|
223 10D 0 -0.02770 0.00000 -0.00572 0.00572 -0.03274
|
|
224 10D+1 -0.01044 0.00258 0.00258 0.00000 0.01452
|
|
225 10D-1 0.01264 0.00258 0.00000 0.00258 -0.01452
|
|
226 10D+2 0.00153 -0.00661 -0.00330 -0.00330 0.00000
|
|
227 10D-2 -0.02308 0.00000 0.00258 -0.00258 -0.04106
|
|
228 11D 0 0.23237 0.00000 0.04928 -0.04928 0.27826
|
|
229 11D+1 0.08489 -0.05982 -0.05982 0.00000 -0.06888
|
|
230 11D-1 -0.10281 -0.05982 0.00000 -0.05982 0.06888
|
|
231 11D+2 -0.01281 0.05691 0.02845 0.02845 0.00000
|
|
232 11D-2 0.18770 0.00000 -0.05982 0.05982 0.30919
|
|
233 12D 0 1.41244 0.00000 -1.17032 1.17032 1.04323
|
|
234 12D+1 0.25956 -0.80072 -0.80072 0.00000 0.46533
|
|
235 12D-1 -0.31434 -0.80072 0.00000 -0.80072 -0.46533
|
|
236 12D+2 -0.07784 -1.35137 -0.67568 -0.67568 0.00000
|
|
237 12D-2 0.57390 0.00000 -0.80072 0.80072 0.47708
|
|
238 13F 0 -0.02476 0.00000 -0.00052 0.00052 -0.01779
|
|
239 13F+1 -0.03185 0.01330 0.02889 -0.01267 -0.03004
|
|
240 13F-1 0.03195 0.01330 -0.01267 0.02889 0.03004
|
|
241 13F+2 0.00196 0.03654 0.01643 0.01643 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 -0.01208
|
|
243 13F+3 -0.00752 0.00965 0.02238 -0.01047 -0.01239
|
|
244 13F-3 -0.01059 -0.00965 0.01047 -0.02238 -0.01239
|
|
245 14F 0 0.34489 0.00000 -0.05857 0.05857 0.22045
|
|
246 14F+1 0.47525 -0.17204 -0.36093 0.24377 0.38808
|
|
247 14F-1 -0.47872 -0.17204 0.24377 -0.36093 -0.38808
|
|
248 14F+2 -0.02989 -0.45654 -0.26298 -0.26298 0.00000
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.05220
|
|
250 14F+3 0.12918 -0.20734 -0.27957 0.11474 0.19725
|
|
251 14F-3 0.17351 0.20734 -0.11474 0.27957 0.19725
|
|
252 15G 0 0.00088 0.00000 -0.00638 0.00638 0.00592
|
|
253 15G+1 -0.01420 0.00487 0.00238 0.00132 -0.00709
|
|
254 15G-1 0.01358 0.00487 0.00132 0.00238 0.00709
|
|
255 15G+2 0.00008 0.01142 0.00571 0.00571 0.00000
|
|
256 15G-2 0.00597 0.00000 -0.01026 0.01026 0.00751
|
|
257 15G+3 0.00248 0.00913 0.01007 -0.00050 -0.00339
|
|
258 15G-3 0.00164 -0.00913 0.00050 -0.01007 -0.00339
|
|
259 15G+4 -0.00104 0.00000 0.00755 -0.00755 0.00225
|
|
260 15G-4 -0.00087 0.00141 0.00133 0.00133 0.00000
|
|
261 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05556
|
|
262 2S 0.00000 0.00000 0.00000 0.00000 -0.24120
|
|
263 3S 0.00000 0.00000 0.00000 0.00000 0.35933
|
|
264 4S 0.00000 0.00000 0.00000 0.00000 0.18728
|
|
265 5S 0.00000 0.00000 0.00000 0.00000 -0.31271
|
|
266 6PX 0.05141 0.10278 0.00000 -0.10278 0.00071
|
|
267 6PY -0.04245 0.10278 -0.10278 0.00000 -0.00071
|
|
268 6PZ 0.09386 0.00000 0.10278 -0.10278 0.12437
|
|
269 7PX -0.44998 -0.93783 0.00000 0.93783 0.00759
|
|
270 7PY 0.37156 -0.93783 0.93783 0.00000 -0.00759
|
|
271 7PZ -0.82154 0.00000 -0.93783 0.93783 -1.11750
|
|
272 8PX 1.01686 1.85360 0.00000 -1.85360 0.44692
|
|
273 8PY -0.83966 1.85360 -1.85360 0.00000 -0.44692
|
|
274 8PZ 1.85651 0.00000 1.85360 -1.85360 2.10278
|
|
275 9PX 0.40132 0.92716 0.00000 -0.92716 0.12126
|
|
276 9PY -0.33138 0.92716 -0.92716 0.00000 -0.12126
|
|
277 9PZ 0.73271 0.00000 0.92716 -0.92716 0.63149
|
|
278 10D 0 -0.02770 0.00000 0.00572 -0.00572 -0.03274
|
|
279 10D+1 0.01044 -0.00258 0.00258 0.00000 -0.01452
|
|
280 10D-1 -0.01264 -0.00258 0.00000 0.00258 0.01452
|
|
281 10D+2 0.00153 -0.00661 0.00330 0.00330 0.00000
|
|
282 10D-2 -0.02308 0.00000 -0.00258 0.00258 -0.04106
|
|
283 11D 0 0.23237 0.00000 -0.04928 0.04928 0.27826
|
|
284 11D+1 -0.08489 0.05982 -0.05982 0.00000 0.06888
|
|
285 11D-1 0.10281 0.05982 0.00000 -0.05982 -0.06888
|
|
286 11D+2 -0.01281 0.05691 -0.02845 -0.02845 0.00000
|
|
287 11D-2 0.18770 0.00000 0.05982 -0.05982 0.30919
|
|
288 12D 0 1.41244 0.00000 1.17032 -1.17032 1.04323
|
|
289 12D+1 -0.25956 0.80072 -0.80072 0.00000 -0.46533
|
|
290 12D-1 0.31434 0.80072 0.00000 -0.80072 0.46533
|
|
291 12D+2 -0.07784 -1.35137 0.67568 0.67568 0.00000
|
|
292 12D-2 0.57390 0.00000 0.80072 -0.80072 0.47708
|
|
293 13F 0 -0.02476 0.00000 0.00052 -0.00052 -0.01779
|
|
294 13F+1 0.03185 -0.01330 0.02889 -0.01267 0.03004
|
|
295 13F-1 -0.03195 -0.01330 -0.01267 0.02889 -0.03004
|
|
296 13F+2 0.00196 0.03654 -0.01643 -0.01643 0.00000
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00000 -0.01208
|
|
298 13F+3 0.00752 -0.00965 0.02238 -0.01047 0.01239
|
|
299 13F-3 0.01059 0.00965 0.01047 -0.02238 0.01239
|
|
300 14F 0 0.34489 0.00000 0.05857 -0.05857 0.22045
|
|
301 14F+1 -0.47525 0.17204 -0.36093 0.24377 -0.38808
|
|
302 14F-1 0.47872 0.17204 0.24377 -0.36093 0.38808
|
|
303 14F+2 -0.02989 -0.45654 0.26298 0.26298 0.00000
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000 0.05220
|
|
305 14F+3 -0.12918 0.20734 -0.27957 0.11474 -0.19725
|
|
306 14F-3 -0.17351 -0.20734 -0.11474 0.27957 -0.19725
|
|
307 15G 0 0.00088 0.00000 0.00638 -0.00638 0.00592
|
|
308 15G+1 0.01420 -0.00487 0.00238 0.00132 0.00709
|
|
309 15G-1 -0.01358 -0.00487 0.00132 0.00238 -0.00709
|
|
310 15G+2 0.00008 0.01142 -0.00571 -0.00571 0.00000
|
|
311 15G-2 0.00597 0.00000 0.01026 -0.01026 0.00751
|
|
312 15G+3 -0.00248 -0.00913 0.01007 -0.00050 0.00339
|
|
313 15G-3 -0.00164 0.00913 0.00050 -0.01007 0.00339
|
|
314 15G+4 -0.00104 0.00000 -0.00755 0.00755 0.00225
|
|
315 15G-4 -0.00087 0.00141 -0.00133 -0.00133 0.00000
|
|
206 207 208 209 210
|
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 7.33368 7.33368 8.39306 8.74262 8.74262
|
|
1 1 Si 1S 0.00000 0.00000 -0.16095 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.03204 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -3.46868 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -12.64360 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 15.10459 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 14.79701 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -0.89798 0.00000 0.00000
|
|
8 8PX 0.00000 -0.05054 0.00000 -0.05306 0.00000
|
|
9 8PY -0.05054 0.00000 0.00000 0.00000 -0.05306
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.25035 0.00000 -0.47559 0.00000
|
|
12 9PY 0.25035 0.00000 0.00000 0.00000 -0.47559
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 1.47680 0.00000 -3.67148 0.00000
|
|
15 10PY 1.47680 0.00000 0.00000 0.00000 -3.67148
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 -2.36490 0.00000 13.31935 0.00000
|
|
18 11PY -2.36490 0.00000 0.00000 0.00000 13.31935
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 -1.30962 0.00000 6.07300 0.00000
|
|
21 12PY -1.30962 0.00000 0.00000 0.00000 6.07300
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 -0.28748 0.00000 -0.07619 0.00000
|
|
24 13PY -0.28748 0.00000 0.00000 0.00000 -0.07619
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 -0.50564 0.00000 0.00000 0.00000 1.61231
|
|
28 14D-1 0.00000 -0.50564 0.00000 1.61231 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 3.95762 0.00000 0.00000 0.00000 6.67249
|
|
33 15D-1 0.00000 3.95762 0.00000 6.67249 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 -0.55215 0.00000 0.00000 0.00000 2.43861
|
|
38 16D-1 0.00000 -0.55215 0.00000 2.43861 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.13374 0.00000 0.00000 0.00000 -1.44597
|
|
43 17D-1 0.00000 0.13374 0.00000 -1.44597 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 -0.19722 0.00000 0.23359 0.00000
|
|
48 18F-1 -0.19722 0.00000 0.00000 0.00000 0.23359
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.40359 0.00000 0.00000
|
|
51 18F+3 0.00000 0.25461 0.00000 -0.30156 0.00000
|
|
52 18F-3 -0.25461 0.00000 0.00000 0.00000 0.30156
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 1.25790 0.00000 0.91880 0.00000
|
|
55 19F-1 1.25790 0.00000 0.00000 0.00000 0.91880
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 3.59509 0.00000 0.00000
|
|
58 19F+3 0.00000 -1.62395 0.00000 -1.18616 0.00000
|
|
59 19F-3 1.62395 0.00000 0.00000 0.00000 1.18616
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.06723 0.00000 0.78083 0.00000
|
|
62 20F-1 0.06723 0.00000 0.00000 0.00000 0.78083
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 2.84567 0.00000 0.00000
|
|
65 20F+3 0.00000 -0.08679 0.00000 -1.00805 0.00000
|
|
66 20F-3 0.08679 0.00000 0.00000 0.00000 1.00805
|
|
67 21G 0 0.00000 0.00000 -0.53288 0.00000 0.00000
|
|
68 21G+1 0.43306 0.00000 0.00000 0.00000 -0.33912
|
|
69 21G-1 0.00000 0.43306 0.00000 -0.33912 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 1.14576 0.00000 0.00000 0.00000 -0.89724
|
|
73 21G-3 0.00000 -1.14576 0.00000 0.89724 0.00000
|
|
74 21G+4 0.00000 0.00000 -0.45036 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.99915 0.00000 0.00000
|
|
77 22G+1 0.50746 0.00000 0.00000 0.00000 -0.55725
|
|
78 22G-1 0.00000 0.50746 0.00000 -0.55725 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 1.34261 0.00000 0.00000 0.00000 -1.47436
|
|
82 22G-3 0.00000 -1.34261 0.00000 1.47436 0.00000
|
|
83 22G+4 0.00000 0.00000 -0.84443 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.52415 0.00000 -0.46284 0.00000
|
|
87 23H-1 0.52415 0.00000 0.00000 0.00000 -0.46284
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 -0.62383 0.00000 -0.14002 0.00000
|
|
91 23H-3 0.62383 0.00000 0.00000 0.00000 0.14002
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.78537 0.00000 -0.38453 0.00000
|
|
95 23H-5 0.78537 0.00000 0.00000 0.00000 -0.38453
|
|
96 2 H 1S 0.05556 0.05556 0.05297 0.05427 0.05427
|
|
97 2S 0.24120 0.24120 1.41716 1.21496 1.21496
|
|
98 3S -0.35933 -0.35933 -5.70827 -5.27352 -5.27352
|
|
99 4S -0.18728 -0.18728 -3.43854 -4.52812 -4.52812
|
|
100 5S 0.31271 0.31271 0.30449 0.08875 0.08875
|
|
101 6PX -0.00071 0.12437 0.07737 0.05594 0.07055
|
|
102 6PY 0.12437 -0.00071 0.07737 0.07055 0.05594
|
|
103 6PZ -0.00071 -0.00071 0.07737 0.07055 0.07055
|
|
104 7PX -0.00759 -1.11750 -0.70784 -0.52295 -0.65144
|
|
105 7PY -1.11750 -0.00759 -0.70784 -0.65144 -0.52295
|
|
106 7PZ -0.00759 -0.00759 -0.70784 -0.65144 -0.65144
|
|
107 8PX -0.44692 2.10278 2.44906 1.95446 2.46138
|
|
108 8PY 2.10278 -0.44692 2.44906 2.46138 1.95446
|
|
109 8PZ -0.44692 -0.44692 2.44906 2.46138 2.46138
|
|
110 9PX -0.12126 0.63149 1.15315 1.19772 1.42887
|
|
111 9PY 0.63149 -0.12126 1.15315 1.42887 1.19772
|
|
112 9PZ -0.12126 -0.12126 1.15315 1.42887 1.42887
|
|
113 10D 0 -0.01637 -0.01637 0.00000 0.00585 0.00585
|
|
114 10D+1 -0.04106 -0.01452 0.03816 0.02236 0.03549
|
|
115 10D-1 -0.01452 -0.04106 0.03816 0.03549 0.02236
|
|
116 10D+2 -0.02836 0.02836 0.00000 -0.01014 0.01014
|
|
117 10D-2 -0.01452 -0.01452 0.03816 0.02236 0.02236
|
|
118 11D 0 0.13913 0.13913 0.00000 -0.06106 -0.06106
|
|
119 11D+1 0.30919 0.06888 -0.45166 -0.33727 -0.46996
|
|
120 11D-1 0.06888 0.30919 -0.45166 -0.46996 -0.33727
|
|
121 11D+2 0.24098 -0.24098 0.00000 0.10575 -0.10575
|
|
122 11D-2 0.06888 0.06888 -0.45166 -0.33727 -0.33727
|
|
123 12D 0 0.52161 0.52161 0.00000 -0.11524 -0.11524
|
|
124 12D+1 0.47708 -0.46533 -0.84409 -0.81080 -0.95342
|
|
125 12D-1 -0.46533 0.47708 -0.84409 -0.95342 -0.81080
|
|
126 12D+2 0.90346 -0.90346 0.00000 0.19961 -0.19961
|
|
127 12D-2 -0.46533 -0.46533 -0.84409 -0.81080 -0.81080
|
|
128 13F 0 0.00860 0.00860 0.02628 0.02712 0.02712
|
|
129 13F+1 0.01951 0.01090 -0.01609 -0.02155 -0.02454
|
|
130 13F-1 0.01090 0.01951 -0.01609 -0.02454 -0.02155
|
|
131 13F+2 0.03133 -0.03133 0.00000 0.01004 -0.01004
|
|
132 13F-2 0.01208 0.01208 -0.04996 -0.05951 -0.05951
|
|
133 13F+3 0.02598 -0.01407 0.02077 0.02782 0.01529
|
|
134 13F-3 0.01407 -0.02598 -0.02077 -0.01529 -0.02782
|
|
135 14F 0 -0.08171 -0.08171 -0.25426 -0.19881 -0.19881
|
|
136 14F+1 -0.28800 -0.13500 0.15570 0.18734 0.20987
|
|
137 14F-1 -0.13500 -0.28800 0.15570 0.20987 0.18734
|
|
138 14F+2 -0.42760 0.42760 0.00000 -0.11146 0.11146
|
|
139 14F-2 -0.05220 -0.05220 0.54190 0.46631 0.46631
|
|
140 14F+3 -0.32645 0.17428 -0.20101 -0.24186 -0.08892
|
|
141 14F-3 -0.17428 0.32645 0.20101 0.08892 0.24186
|
|
142 15G 0 -0.00389 -0.00389 -0.00401 -0.01002 -0.01002
|
|
143 15G+1 -0.00266 -0.00308 -0.00615 -0.00633 -0.00780
|
|
144 15G-1 -0.00308 -0.00266 -0.00615 -0.00780 -0.00633
|
|
145 15G+2 -0.00182 0.00182 0.00000 0.00593 -0.00593
|
|
146 15G-2 -0.00568 -0.00568 0.01739 0.01965 0.01965
|
|
147 15G+3 -0.00703 0.00723 -0.01627 -0.01861 -0.02065
|
|
148 15G-3 -0.00723 0.00703 0.01627 0.02065 0.01861
|
|
149 15G+4 -0.00466 -0.00466 -0.00339 -0.01295 -0.01295
|
|
150 15G-4 -0.00543 0.00543 0.00000 -0.00066 0.00066
|
|
151 3 H 1S -0.05556 -0.05556 0.05297 -0.05427 -0.05427
|
|
152 2S -0.24120 -0.24120 1.41716 -1.21496 -1.21496
|
|
153 3S 0.35933 0.35933 -5.70827 5.27352 5.27352
|
|
154 4S 0.18728 0.18728 -3.43854 4.52812 4.52812
|
|
155 5S -0.31271 -0.31271 0.30449 -0.08875 -0.08875
|
|
156 6PX -0.00071 0.12437 -0.07737 0.05594 0.07055
|
|
157 6PY 0.12437 -0.00071 -0.07737 0.07055 0.05594
|
|
158 6PZ 0.00071 0.00071 0.07737 -0.07055 -0.07055
|
|
159 7PX -0.00759 -1.11750 0.70784 -0.52295 -0.65144
|
|
160 7PY -1.11750 -0.00759 0.70784 -0.65144 -0.52295
|
|
161 7PZ 0.00759 0.00759 -0.70784 0.65144 0.65144
|
|
162 8PX -0.44692 2.10278 -2.44906 1.95446 2.46138
|
|
163 8PY 2.10278 -0.44692 -2.44906 2.46138 1.95446
|
|
164 8PZ 0.44692 0.44692 2.44906 -2.46138 -2.46138
|
|
165 9PX -0.12126 0.63149 -1.15315 1.19772 1.42887
|
|
166 9PY 0.63149 -0.12126 -1.15315 1.42887 1.19772
|
|
167 9PZ 0.12126 0.12126 1.15315 -1.42887 -1.42887
|
|
168 10D 0 0.01637 0.01637 0.00000 -0.00585 -0.00585
|
|
169 10D+1 -0.04106 -0.01452 -0.03816 0.02236 0.03549
|
|
170 10D-1 -0.01452 -0.04106 -0.03816 0.03549 0.02236
|
|
171 10D+2 0.02836 -0.02836 0.00000 0.01014 -0.01014
|
|
172 10D-2 0.01452 0.01452 0.03816 -0.02236 -0.02236
|
|
173 11D 0 -0.13913 -0.13913 0.00000 0.06106 0.06106
|
|
174 11D+1 0.30919 0.06888 0.45166 -0.33727 -0.46996
|
|
175 11D-1 0.06888 0.30919 0.45166 -0.46996 -0.33727
|
|
176 11D+2 -0.24098 0.24098 0.00000 -0.10575 0.10575
|
|
177 11D-2 -0.06888 -0.06888 -0.45166 0.33727 0.33727
|
|
178 12D 0 -0.52161 -0.52161 0.00000 0.11524 0.11524
|
|
179 12D+1 0.47708 -0.46533 0.84409 -0.81080 -0.95342
|
|
180 12D-1 -0.46533 0.47708 0.84409 -0.95342 -0.81080
|
|
181 12D+2 -0.90346 0.90346 0.00000 -0.19961 0.19961
|
|
182 12D-2 0.46533 0.46533 -0.84409 0.81080 0.81080
|
|
183 13F 0 -0.00860 -0.00860 0.02628 -0.02712 -0.02712
|
|
184 13F+1 0.01951 0.01090 0.01609 -0.02155 -0.02454
|
|
185 13F-1 0.01090 0.01951 0.01609 -0.02454 -0.02155
|
|
186 13F+2 -0.03133 0.03133 0.00000 -0.01004 0.01004
|
|
187 13F-2 -0.01208 -0.01208 -0.04996 0.05951 0.05951
|
|
188 13F+3 0.02598 -0.01407 -0.02077 0.02782 0.01529
|
|
189 13F-3 0.01407 -0.02598 0.02077 -0.01529 -0.02782
|
|
190 14F 0 0.08171 0.08171 -0.25426 0.19881 0.19881
|
|
191 14F+1 -0.28800 -0.13500 -0.15570 0.18734 0.20987
|
|
192 14F-1 -0.13500 -0.28800 -0.15570 0.20987 0.18734
|
|
193 14F+2 0.42760 -0.42760 0.00000 0.11146 -0.11146
|
|
194 14F-2 0.05220 0.05220 0.54190 -0.46631 -0.46631
|
|
195 14F+3 -0.32645 0.17428 0.20101 -0.24186 -0.08892
|
|
196 14F-3 -0.17428 0.32645 -0.20101 0.08892 0.24186
|
|
197 15G 0 0.00389 0.00389 -0.00401 0.01002 0.01002
|
|
198 15G+1 -0.00266 -0.00308 0.00615 -0.00633 -0.00780
|
|
199 15G-1 -0.00308 -0.00266 0.00615 -0.00780 -0.00633
|
|
200 15G+2 0.00182 -0.00182 0.00000 -0.00593 0.00593
|
|
201 15G-2 0.00568 0.00568 0.01739 -0.01965 -0.01965
|
|
202 15G+3 -0.00703 0.00723 0.01627 -0.01861 -0.02065
|
|
203 15G-3 -0.00723 0.00703 -0.01627 0.02065 0.01861
|
|
204 15G+4 0.00466 0.00466 -0.00339 0.01295 0.01295
|
|
205 15G-4 0.00543 -0.00543 0.00000 0.00066 -0.00066
|
|
206 4 H 1S 0.05556 -0.05556 0.05297 -0.05427 0.05427
|
|
207 2S 0.24120 -0.24120 1.41716 -1.21496 1.21496
|
|
208 3S -0.35933 0.35933 -5.70827 5.27352 -5.27352
|
|
209 4S -0.18728 0.18728 -3.43854 4.52812 -4.52812
|
|
210 5S 0.31271 -0.31271 0.30449 -0.08875 0.08875
|
|
211 6PX 0.00071 0.12437 -0.07737 0.05594 -0.07055
|
|
212 6PY 0.12437 0.00071 0.07737 -0.07055 0.05594
|
|
213 6PZ 0.00071 -0.00071 -0.07737 0.07055 -0.07055
|
|
214 7PX 0.00759 -1.11750 0.70784 -0.52295 0.65144
|
|
215 7PY -1.11750 0.00759 -0.70784 0.65144 -0.52295
|
|
216 7PZ 0.00759 -0.00759 0.70784 -0.65144 0.65144
|
|
217 8PX 0.44692 2.10278 -2.44906 1.95446 -2.46138
|
|
218 8PY 2.10278 0.44692 2.44906 -2.46138 1.95446
|
|
219 8PZ 0.44692 -0.44692 -2.44906 2.46138 -2.46138
|
|
220 9PX 0.12126 0.63149 -1.15315 1.19772 -1.42887
|
|
221 9PY 0.63149 0.12126 1.15315 -1.42887 1.19772
|
|
222 9PZ 0.12126 -0.12126 -1.15315 1.42887 -1.42887
|
|
223 10D 0 -0.01637 0.01637 0.00000 -0.00585 0.00585
|
|
224 10D+1 -0.04106 0.01452 0.03816 -0.02236 0.03549
|
|
225 10D-1 0.01452 -0.04106 -0.03816 0.03549 -0.02236
|
|
226 10D+2 -0.02836 -0.02836 0.00000 0.01014 0.01014
|
|
227 10D-2 0.01452 -0.01452 -0.03816 0.02236 -0.02236
|
|
228 11D 0 0.13913 -0.13913 0.00000 0.06106 -0.06106
|
|
229 11D+1 0.30919 -0.06888 -0.45166 0.33727 -0.46996
|
|
230 11D-1 -0.06888 0.30919 0.45166 -0.46996 0.33727
|
|
231 11D+2 0.24098 0.24098 0.00000 -0.10575 -0.10575
|
|
232 11D-2 -0.06888 0.06888 0.45166 -0.33727 0.33727
|
|
233 12D 0 0.52161 -0.52161 0.00000 0.11524 -0.11524
|
|
234 12D+1 0.47708 0.46533 -0.84409 0.81080 -0.95342
|
|
235 12D-1 0.46533 0.47708 0.84409 -0.95342 0.81080
|
|
236 12D+2 0.90346 0.90346 0.00000 -0.19961 -0.19961
|
|
237 12D-2 0.46533 -0.46533 0.84409 -0.81080 0.81080
|
|
238 13F 0 -0.00860 0.00860 -0.02628 0.02712 -0.02712
|
|
239 13F+1 -0.01951 0.01090 0.01609 -0.02155 0.02454
|
|
240 13F-1 0.01090 -0.01951 -0.01609 0.02454 -0.02155
|
|
241 13F+2 -0.03133 -0.03133 0.00000 0.01004 0.01004
|
|
242 13F-2 0.01208 -0.01208 -0.04996 0.05951 -0.05951
|
|
243 13F+3 -0.02598 -0.01407 -0.02077 0.02782 -0.01529
|
|
244 13F-3 0.01407 0.02598 -0.02077 0.01529 -0.02782
|
|
245 14F 0 0.08171 -0.08171 0.25426 -0.19881 0.19881
|
|
246 14F+1 0.28800 -0.13500 -0.15570 0.18734 -0.20987
|
|
247 14F-1 -0.13500 0.28800 0.15570 -0.20987 0.18734
|
|
248 14F+2 0.42760 0.42760 0.00000 -0.11146 -0.11146
|
|
249 14F-2 -0.05220 0.05220 0.54190 -0.46631 0.46631
|
|
250 14F+3 0.32645 0.17428 0.20101 -0.24186 0.08892
|
|
251 14F-3 -0.17428 -0.32645 0.20101 -0.08892 0.24186
|
|
252 15G 0 -0.00389 0.00389 -0.00401 0.01002 -0.01002
|
|
253 15G+1 -0.00266 0.00308 -0.00615 0.00633 -0.00780
|
|
254 15G-1 0.00308 -0.00266 0.00615 -0.00780 0.00633
|
|
255 15G+2 -0.00182 -0.00182 0.00000 -0.00593 -0.00593
|
|
256 15G-2 0.00568 -0.00568 -0.01739 0.01965 -0.01965
|
|
257 15G+3 -0.00703 -0.00723 -0.01627 0.01861 -0.02065
|
|
258 15G-3 0.00723 0.00703 -0.01627 0.02065 -0.01861
|
|
259 15G+4 -0.00466 0.00466 -0.00339 0.01295 -0.01295
|
|
260 15G-4 0.00543 0.00543 0.00000 -0.00066 -0.00066
|
|
261 5 H 1S -0.05556 0.05556 0.05297 0.05427 -0.05427
|
|
262 2S -0.24120 0.24120 1.41716 1.21496 -1.21496
|
|
263 3S 0.35933 -0.35933 -5.70827 -5.27352 5.27352
|
|
264 4S 0.18728 -0.18728 -3.43854 -4.52812 4.52812
|
|
265 5S -0.31271 0.31271 0.30449 0.08875 -0.08875
|
|
266 6PX 0.00071 0.12437 0.07737 0.05594 -0.07055
|
|
267 6PY 0.12437 0.00071 -0.07737 -0.07055 0.05594
|
|
268 6PZ -0.00071 0.00071 -0.07737 -0.07055 0.07055
|
|
269 7PX 0.00759 -1.11750 -0.70784 -0.52295 0.65144
|
|
270 7PY -1.11750 0.00759 0.70784 0.65144 -0.52295
|
|
271 7PZ -0.00759 0.00759 0.70784 0.65144 -0.65144
|
|
272 8PX 0.44692 2.10278 2.44906 1.95446 -2.46138
|
|
273 8PY 2.10278 0.44692 -2.44906 -2.46138 1.95446
|
|
274 8PZ -0.44692 0.44692 -2.44906 -2.46138 2.46138
|
|
275 9PX 0.12126 0.63149 1.15315 1.19772 -1.42887
|
|
276 9PY 0.63149 0.12126 -1.15315 -1.42887 1.19772
|
|
277 9PZ -0.12126 0.12126 -1.15315 -1.42887 1.42887
|
|
278 10D 0 0.01637 -0.01637 0.00000 0.00585 -0.00585
|
|
279 10D+1 -0.04106 0.01452 -0.03816 -0.02236 0.03549
|
|
280 10D-1 0.01452 -0.04106 0.03816 0.03549 -0.02236
|
|
281 10D+2 0.02836 0.02836 0.00000 -0.01014 -0.01014
|
|
282 10D-2 -0.01452 0.01452 -0.03816 -0.02236 0.02236
|
|
283 11D 0 -0.13913 0.13913 0.00000 -0.06106 0.06106
|
|
284 11D+1 0.30919 -0.06888 0.45166 0.33727 -0.46996
|
|
285 11D-1 -0.06888 0.30919 -0.45166 -0.46996 0.33727
|
|
286 11D+2 -0.24098 -0.24098 0.00000 0.10575 0.10575
|
|
287 11D-2 0.06888 -0.06888 0.45166 0.33727 -0.33727
|
|
288 12D 0 -0.52161 0.52161 0.00000 -0.11524 0.11524
|
|
289 12D+1 0.47708 0.46533 0.84409 0.81080 -0.95342
|
|
290 12D-1 0.46533 0.47708 -0.84409 -0.95342 0.81080
|
|
291 12D+2 -0.90346 -0.90346 0.00000 0.19961 0.19961
|
|
292 12D-2 -0.46533 0.46533 0.84409 0.81080 -0.81080
|
|
293 13F 0 0.00860 -0.00860 -0.02628 -0.02712 0.02712
|
|
294 13F+1 -0.01951 0.01090 -0.01609 -0.02155 0.02454
|
|
295 13F-1 0.01090 -0.01951 0.01609 0.02454 -0.02155
|
|
296 13F+2 0.03133 0.03133 0.00000 -0.01004 -0.01004
|
|
297 13F-2 -0.01208 0.01208 -0.04996 -0.05951 0.05951
|
|
298 13F+3 -0.02598 -0.01407 0.02077 0.02782 -0.01529
|
|
299 13F-3 0.01407 0.02598 0.02077 0.01529 -0.02782
|
|
300 14F 0 -0.08171 0.08171 0.25426 0.19881 -0.19881
|
|
301 14F+1 0.28800 -0.13500 0.15570 0.18734 -0.20987
|
|
302 14F-1 -0.13500 0.28800 -0.15570 -0.20987 0.18734
|
|
303 14F+2 -0.42760 -0.42760 0.00000 0.11146 0.11146
|
|
304 14F-2 0.05220 -0.05220 0.54190 0.46631 -0.46631
|
|
305 14F+3 0.32645 0.17428 -0.20101 -0.24186 0.08892
|
|
306 14F-3 -0.17428 -0.32645 -0.20101 -0.08892 0.24186
|
|
307 15G 0 0.00389 -0.00389 -0.00401 -0.01002 0.01002
|
|
308 15G+1 -0.00266 0.00308 0.00615 0.00633 -0.00780
|
|
309 15G-1 0.00308 -0.00266 -0.00615 -0.00780 0.00633
|
|
310 15G+2 0.00182 0.00182 0.00000 0.00593 0.00593
|
|
311 15G-2 -0.00568 0.00568 -0.01739 -0.01965 0.01965
|
|
312 15G+3 -0.00703 -0.00723 0.01627 0.01861 -0.02065
|
|
313 15G-3 0.00723 0.00703 0.01627 0.02065 -0.01861
|
|
314 15G+4 0.00466 -0.00466 -0.00339 -0.01295 0.01295
|
|
315 15G-4 -0.00543 -0.00543 0.00000 0.00066 0.00066
|
|
211 212 213 214 215
|
|
(T2)--V (A2)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 8.74262 12.61507 12.63733 12.63733 12.63733
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ -0.05306 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ -0.47559 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ -3.67148 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 13.31935 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 6.07300 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ -0.07619 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 1.61231 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 6.67249 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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299 13F-3 -0.02759 0.20081 -0.26940 0.04414 -0.20569
|
|
300 14F 0 -0.30593 0.00000 0.06994 -0.06994 0.00000
|
|
301 14F+1 -0.03363 0.11533 -0.09173 -0.15458 -0.00607
|
|
302 14F-1 0.03363 0.11533 -0.15458 -0.09173 -0.00607
|
|
303 14F+2 0.00000 0.14588 -0.06185 -0.06185 -0.19553
|
|
304 14F-2 -0.46631 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 0.22543 0.08933 0.01742 -0.11974 -0.09317
|
|
306 14F-3 0.22543 -0.08933 0.11974 -0.01742 0.09317
|
|
307 15G 0 0.01665 0.00000 -0.06918 0.06918 0.00000
|
|
308 15G+1 -0.00756 -0.08013 0.09992 0.11226 0.08299
|
|
309 15G-1 0.00756 -0.08013 0.11226 0.09992 0.08299
|
|
310 15G+2 0.00000 0.00000 -0.06188 -0.06188 0.12376
|
|
311 15G-2 0.02208 0.00000 -0.04139 0.04139 0.00000
|
|
312 15G+3 -0.01814 0.03029 -0.03777 0.00182 -0.07561
|
|
313 15G-3 -0.01814 -0.03029 -0.00182 0.03777 0.07561
|
|
314 15G+4 0.00511 0.00000 0.08186 -0.08186 0.00000
|
|
315 15G-4 0.00000 -0.08567 0.10436 0.10436 0.10682
|
|
216 217 218 219 220
|
|
(T2)--V (T2)--V (T2)--V (A1)--V (T1)--V
|
|
Eigenvalues -- 12.65424 12.65424 12.65424 12.65764 12.67061
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 -0.00730 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.01885 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.11569 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.32014 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.58822 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 -0.28174 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 -0.29363 0.00000
|
|
8 8PX 0.00000 0.00000 0.18287 0.00000 0.00000
|
|
9 8PY 0.00000 0.18287 0.00000 0.00000 0.00000
|
|
10 8PZ 0.18287 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.28265 0.00000 0.00000
|
|
12 9PY 0.00000 0.28265 0.00000 0.00000 0.00000
|
|
13 9PZ 0.28265 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.19196 0.00000 0.00000
|
|
15 10PY 0.00000 0.19196 0.00000 0.00000 0.00000
|
|
16 10PZ 0.19196 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 -0.15298 0.00000 0.00000
|
|
18 11PY 0.00000 -0.15298 0.00000 0.00000 0.00000
|
|
19 11PZ -0.15298 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 -0.24177 0.00000 0.00000
|
|
21 12PY 0.00000 -0.24177 0.00000 0.00000 0.00000
|
|
22 12PZ -0.24177 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 -0.06864 0.00000 0.00000
|
|
24 13PY 0.00000 -0.06864 0.00000 0.00000 0.00000
|
|
25 13PZ -0.06864 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 -0.29829 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 -0.29829 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 -0.29829 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 -0.22567 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 -0.22567 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 -0.22567 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.05991 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.05991 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.05991 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.02590 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 -0.02590 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 -0.02590 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.15252 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 -0.09340 0.00000 0.00000
|
|
48 18F-1 0.00000 -0.09340 0.00000 0.00000 -0.05602
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 -0.13043 0.00000
|
|
51 18F+3 0.00000 0.00000 0.12057 0.00000 0.00000
|
|
52 18F-3 0.00000 -0.12057 0.00000 0.00000 0.04339
|
|
53 19F 0 -0.02997 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.01835 0.00000 0.00000
|
|
55 19F-1 0.00000 0.01835 0.00000 0.00000 0.44546
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 -0.03634 0.00000
|
|
58 19F+3 0.00000 0.00000 -0.02369 0.00000 0.00000
|
|
59 19F-3 0.00000 0.02369 0.00000 0.00000 -0.34505
|
|
60 20F 0 0.05704 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.03493 0.00000 0.00000
|
|
62 20F-1 0.00000 -0.03493 0.00000 0.00000 -0.09135
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.10059 0.00000
|
|
65 20F+3 0.00000 0.00000 0.04510 0.00000 0.00000
|
|
66 20F-3 0.00000 -0.04510 0.00000 0.00000 0.07076
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.01286 0.00000
|
|
68 21G+1 0.00000 -0.04395 0.00000 0.00000 0.08677
|
|
69 21G-1 0.00000 0.00000 -0.04395 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.12431 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 -0.11628 0.00000 0.00000 -0.03280
|
|
73 21G-3 0.00000 0.00000 0.11628 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 -0.01087 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00695 0.00000
|
|
77 22G+1 0.00000 0.01826 0.00000 0.00000 0.06286
|
|
78 22G-1 0.00000 0.00000 0.01826 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 -0.05164 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.04830 0.00000 0.00000 -0.02376
|
|
82 22G-3 0.00000 0.00000 -0.04830 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00587 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 -0.02170 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 -0.00417 0.00000 0.00000
|
|
87 23H-1 0.00000 -0.00417 0.00000 0.00000 -0.00204
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.02015 0.00000 0.00000
|
|
91 23H-3 0.00000 -0.02015 0.00000 0.00000 -0.00094
|
|
92 23H+4 0.01106 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.01304 0.00000 0.00000
|
|
95 23H-5 0.00000 -0.01304 0.00000 0.00000 0.00211
|
|
96 2 H 1S -0.10953 -0.10953 -0.10953 0.00515 0.00000
|
|
97 2S 0.15100 0.15100 0.15100 0.00717 0.00000
|
|
98 3S -0.11442 -0.11442 -0.11442 0.00237 0.00000
|
|
99 4S 0.40406 0.40406 0.40406 0.06926 0.00000
|
|
100 5S -0.00960 -0.00960 -0.00960 0.04775 0.00000
|
|
101 6PX -0.00120 -0.00120 0.00371 -0.00087 -0.01064
|
|
102 6PY -0.00120 0.00371 -0.00120 -0.00087 0.00000
|
|
103 6PZ 0.00371 -0.00120 -0.00120 -0.00087 0.01064
|
|
104 7PX -0.00247 -0.00247 0.00688 -0.00951 -0.02585
|
|
105 7PY -0.00247 0.00688 -0.00247 -0.00951 0.00000
|
|
106 7PZ 0.00688 -0.00247 -0.00247 -0.00951 0.02585
|
|
107 8PX -0.00248 -0.00248 -0.04639 0.03009 0.10704
|
|
108 8PY -0.00248 -0.04639 -0.00248 0.03009 0.00000
|
|
109 8PZ -0.04639 -0.00248 -0.00248 0.03009 -0.10704
|
|
110 9PX -0.01246 -0.01246 -0.12645 0.01156 0.06956
|
|
111 9PY -0.01246 -0.12645 -0.01246 0.01156 0.00000
|
|
112 9PZ -0.12645 -0.01246 -0.01246 0.01156 -0.06956
|
|
113 10D 0 0.00744 -0.00372 -0.00372 0.00000 -0.04921
|
|
114 10D+1 0.00201 -0.02123 0.00201 -0.01636 0.00000
|
|
115 10D-1 0.00201 0.00201 -0.02123 -0.01636 -0.00627
|
|
116 10D+2 0.00000 -0.00645 0.00645 0.00000 0.02841
|
|
117 10D-2 -0.02123 0.00201 0.00201 -0.01636 0.00627
|
|
118 11D 0 -0.00709 0.00354 0.00354 0.00000 0.02316
|
|
119 11D+1 0.00173 0.01991 0.00173 0.00911 0.00000
|
|
120 11D-1 0.00173 0.00173 0.01991 0.00911 0.00079
|
|
121 11D+2 0.00000 0.00614 -0.00614 0.00000 -0.01337
|
|
122 11D-2 0.01991 0.00173 0.00173 0.00911 -0.00079
|
|
123 12D 0 0.03449 -0.01725 -0.01725 0.00000 0.10884
|
|
124 12D+1 0.01158 -0.01191 0.01158 -0.02718 0.00000
|
|
125 12D-1 0.01158 0.01158 -0.01191 -0.02718 0.05617
|
|
126 12D+2 0.00000 -0.02987 0.02987 0.00000 -0.06284
|
|
127 12D-2 -0.01191 0.01158 0.01158 -0.02718 -0.05617
|
|
128 13F 0 0.27258 0.11783 0.11783 -0.20861 0.24457
|
|
129 13F+1 -0.13910 -0.00521 -0.16692 0.12775 0.18704
|
|
130 13F-1 -0.13910 -0.16692 -0.00521 0.12775 0.09588
|
|
131 13F+2 0.00000 0.08468 -0.08468 0.00000 -0.04715
|
|
132 13F-2 0.35253 0.35253 0.35253 -0.16955 0.00000
|
|
133 13F+3 0.04130 0.14501 0.21549 -0.16492 -0.16447
|
|
134 13F-3 -0.04130 -0.21549 -0.14501 0.16492 -0.07427
|
|
135 14F 0 -0.13059 -0.05346 -0.05346 0.09209 -0.12384
|
|
136 14F+1 0.06372 0.00175 0.07997 -0.05639 -0.09977
|
|
137 14F-1 0.06372 0.07997 0.00175 -0.05639 -0.06035
|
|
138 14F+2 0.00000 -0.03919 0.03919 0.00000 0.03027
|
|
139 14F-2 -0.15779 -0.15779 -0.15779 0.08930 0.00000
|
|
140 14F+3 -0.01826 -0.06626 -0.10324 0.07280 0.07936
|
|
141 14F-3 0.01826 0.10324 0.06626 -0.07280 0.04675
|
|
142 15G 0 -0.21883 -0.11387 -0.11387 0.26892 -0.09216
|
|
143 15G+1 -0.05180 -0.01794 0.10138 -0.02436 -0.07810
|
|
144 15G-1 -0.05180 0.10138 -0.01794 -0.02436 -0.23935
|
|
145 15G+2 0.00000 -0.09388 0.09388 0.00000 -0.08243
|
|
146 15G-2 0.05074 -0.07011 -0.07011 0.06889 -0.12888
|
|
147 15G+3 0.09453 -0.04747 0.03664 -0.06444 0.02952
|
|
148 15G-3 -0.09453 -0.03664 0.04747 0.06444 0.04731
|
|
149 15G+4 -0.04301 -0.16720 -0.16720 0.22728 0.10905
|
|
150 15G-4 0.00000 0.08187 -0.08187 0.00000 0.20717
|
|
151 3 H 1S -0.10953 0.10953 0.10953 0.00515 0.00000
|
|
152 2S 0.15100 -0.15100 -0.15100 0.00717 0.00000
|
|
153 3S -0.11442 0.11442 0.11442 0.00237 0.00000
|
|
154 4S 0.40406 -0.40406 -0.40406 0.06926 0.00000
|
|
155 5S -0.00960 0.00960 0.00960 0.04775 0.00000
|
|
156 6PX 0.00120 -0.00120 0.00371 0.00087 -0.01064
|
|
157 6PY 0.00120 0.00371 -0.00120 0.00087 0.00000
|
|
158 6PZ 0.00371 0.00120 0.00120 -0.00087 -0.01064
|
|
159 7PX 0.00247 -0.00247 0.00688 0.00951 -0.02585
|
|
160 7PY 0.00247 0.00688 -0.00247 0.00951 0.00000
|
|
161 7PZ 0.00688 0.00247 0.00247 -0.00951 -0.02585
|
|
162 8PX 0.00248 -0.00248 -0.04639 -0.03009 0.10704
|
|
163 8PY 0.00248 -0.04639 -0.00248 -0.03009 0.00000
|
|
164 8PZ -0.04639 0.00248 0.00248 0.03009 0.10704
|
|
165 9PX 0.01246 -0.01246 -0.12645 -0.01156 0.06956
|
|
166 9PY 0.01246 -0.12645 -0.01246 -0.01156 0.00000
|
|
167 9PZ -0.12645 0.01246 0.01246 0.01156 0.06956
|
|
168 10D 0 0.00744 0.00372 0.00372 0.00000 0.04921
|
|
169 10D+1 -0.00201 -0.02123 0.00201 0.01636 0.00000
|
|
170 10D-1 -0.00201 0.00201 -0.02123 0.01636 -0.00627
|
|
171 10D+2 0.00000 0.00645 -0.00645 0.00000 -0.02841
|
|
172 10D-2 -0.02123 -0.00201 -0.00201 -0.01636 -0.00627
|
|
173 11D 0 -0.00709 -0.00354 -0.00354 0.00000 -0.02316
|
|
174 11D+1 -0.00173 0.01991 0.00173 -0.00911 0.00000
|
|
175 11D-1 -0.00173 0.00173 0.01991 -0.00911 0.00079
|
|
176 11D+2 0.00000 -0.00614 0.00614 0.00000 0.01337
|
|
177 11D-2 0.01991 -0.00173 -0.00173 0.00911 0.00079
|
|
178 12D 0 0.03449 0.01725 0.01725 0.00000 -0.10884
|
|
179 12D+1 -0.01158 -0.01191 0.01158 0.02718 0.00000
|
|
180 12D-1 -0.01158 0.01158 -0.01191 0.02718 0.05617
|
|
181 12D+2 0.00000 0.02987 -0.02987 0.00000 0.06284
|
|
182 12D-2 -0.01191 -0.01158 -0.01158 -0.02718 0.05617
|
|
183 13F 0 0.27258 -0.11783 -0.11783 -0.20861 -0.24457
|
|
184 13F+1 0.13910 -0.00521 -0.16692 -0.12775 0.18704
|
|
185 13F-1 0.13910 -0.16692 -0.00521 -0.12775 0.09588
|
|
186 13F+2 0.00000 -0.08468 0.08468 0.00000 0.04715
|
|
187 13F-2 0.35253 -0.35253 -0.35253 -0.16955 0.00000
|
|
188 13F+3 -0.04130 0.14501 0.21549 0.16492 -0.16447
|
|
189 13F-3 0.04130 -0.21549 -0.14501 -0.16492 -0.07427
|
|
190 14F 0 -0.13059 0.05346 0.05346 0.09209 0.12384
|
|
191 14F+1 -0.06372 0.00175 0.07997 0.05639 -0.09977
|
|
192 14F-1 -0.06372 0.07997 0.00175 0.05639 -0.06035
|
|
193 14F+2 0.00000 0.03919 -0.03919 0.00000 -0.03027
|
|
194 14F-2 -0.15779 0.15779 0.15779 0.08930 0.00000
|
|
195 14F+3 0.01826 -0.06626 -0.10324 -0.07280 0.07936
|
|
196 14F-3 -0.01826 0.10324 0.06626 0.07280 0.04675
|
|
197 15G 0 -0.21883 0.11387 0.11387 0.26892 0.09216
|
|
198 15G+1 0.05180 -0.01794 0.10138 0.02436 -0.07810
|
|
199 15G-1 0.05180 0.10138 -0.01794 0.02436 -0.23935
|
|
200 15G+2 0.00000 0.09388 -0.09388 0.00000 0.08243
|
|
201 15G-2 0.05074 0.07011 0.07011 0.06889 0.12888
|
|
202 15G+3 -0.09453 -0.04747 0.03664 0.06444 0.02952
|
|
203 15G-3 0.09453 -0.03664 0.04747 -0.06444 0.04731
|
|
204 15G+4 -0.04301 0.16720 0.16720 0.22728 -0.10905
|
|
205 15G-4 0.00000 -0.08187 0.08187 0.00000 -0.20717
|
|
206 4 H 1S 0.10953 -0.10953 0.10953 0.00515 0.00000
|
|
207 2S -0.15100 0.15100 -0.15100 0.00717 0.00000
|
|
208 3S 0.11442 -0.11442 0.11442 0.00237 0.00000
|
|
209 4S -0.40406 0.40406 -0.40406 0.06926 0.00000
|
|
210 5S 0.00960 -0.00960 0.00960 0.04775 0.00000
|
|
211 6PX -0.00120 0.00120 0.00371 0.00087 0.01064
|
|
212 6PY 0.00120 0.00371 0.00120 -0.00087 0.00000
|
|
213 6PZ 0.00371 0.00120 -0.00120 0.00087 -0.01064
|
|
214 7PX -0.00247 0.00247 0.00688 0.00951 0.02585
|
|
215 7PY 0.00247 0.00688 0.00247 -0.00951 0.00000
|
|
216 7PZ 0.00688 0.00247 -0.00247 0.00951 -0.02585
|
|
217 8PX -0.00248 0.00248 -0.04639 -0.03009 -0.10704
|
|
218 8PY 0.00248 -0.04639 0.00248 0.03009 0.00000
|
|
219 8PZ -0.04639 0.00248 -0.00248 -0.03009 0.10704
|
|
220 9PX -0.01246 0.01246 -0.12645 -0.01156 -0.06956
|
|
221 9PY 0.01246 -0.12645 0.01246 0.01156 0.00000
|
|
222 9PZ -0.12645 0.01246 -0.01246 -0.01156 0.06956
|
|
223 10D 0 -0.00744 -0.00372 0.00372 0.00000 -0.04921
|
|
224 10D+1 -0.00201 -0.02123 -0.00201 -0.01636 0.00000
|
|
225 10D-1 0.00201 -0.00201 -0.02123 0.01636 0.00627
|
|
226 10D+2 0.00000 -0.00645 -0.00645 0.00000 0.02841
|
|
227 10D-2 -0.02123 -0.00201 0.00201 0.01636 -0.00627
|
|
228 11D 0 0.00709 0.00354 -0.00354 0.00000 0.02316
|
|
229 11D+1 -0.00173 0.01991 -0.00173 0.00911 0.00000
|
|
230 11D-1 0.00173 -0.00173 0.01991 -0.00911 -0.00079
|
|
231 11D+2 0.00000 0.00614 0.00614 0.00000 -0.01337
|
|
232 11D-2 0.01991 -0.00173 0.00173 -0.00911 0.00079
|
|
233 12D 0 -0.03449 -0.01725 0.01725 0.00000 0.10884
|
|
234 12D+1 -0.01158 -0.01191 -0.01158 -0.02718 0.00000
|
|
235 12D-1 0.01158 -0.01158 -0.01191 0.02718 -0.05617
|
|
236 12D+2 0.00000 -0.02987 -0.02987 0.00000 -0.06284
|
|
237 12D-2 -0.01191 -0.01158 0.01158 0.02718 0.05617
|
|
238 13F 0 0.27258 -0.11783 0.11783 0.20861 -0.24457
|
|
239 13F+1 -0.13910 0.00521 -0.16692 -0.12775 -0.18704
|
|
240 13F-1 0.13910 -0.16692 0.00521 0.12775 0.09588
|
|
241 13F+2 0.00000 -0.08468 -0.08468 0.00000 0.04715
|
|
242 13F-2 -0.35253 0.35253 -0.35253 -0.16955 0.00000
|
|
243 13F+3 0.04130 -0.14501 0.21549 0.16492 0.16447
|
|
244 13F-3 0.04130 -0.21549 0.14501 0.16492 -0.07427
|
|
245 14F 0 -0.13059 0.05346 -0.05346 -0.09209 0.12384
|
|
246 14F+1 0.06372 -0.00175 0.07997 0.05639 0.09977
|
|
247 14F-1 -0.06372 0.07997 -0.00175 -0.05639 -0.06035
|
|
248 14F+2 0.00000 0.03919 0.03919 0.00000 -0.03027
|
|
249 14F-2 0.15779 -0.15779 0.15779 0.08930 0.00000
|
|
250 14F+3 -0.01826 0.06626 -0.10324 -0.07280 -0.07936
|
|
251 14F-3 -0.01826 0.10324 -0.06626 -0.07280 0.04675
|
|
252 15G 0 0.21883 -0.11387 0.11387 0.26892 -0.09216
|
|
253 15G+1 0.05180 -0.01794 -0.10138 -0.02436 -0.07810
|
|
254 15G-1 -0.05180 -0.10138 -0.01794 0.02436 0.23935
|
|
255 15G+2 0.00000 -0.09388 -0.09388 0.00000 -0.08243
|
|
256 15G-2 0.05074 0.07011 -0.07011 -0.06889 0.12888
|
|
257 15G+3 -0.09453 -0.04747 -0.03664 -0.06444 0.02952
|
|
258 15G-3 -0.09453 0.03664 0.04747 -0.06444 -0.04731
|
|
259 15G+4 0.04301 -0.16720 0.16720 0.22728 0.10905
|
|
260 15G-4 0.00000 -0.08187 -0.08187 0.00000 -0.20717
|
|
261 5 H 1S 0.10953 0.10953 -0.10953 0.00515 0.00000
|
|
262 2S -0.15100 -0.15100 0.15100 0.00717 0.00000
|
|
263 3S 0.11442 0.11442 -0.11442 0.00237 0.00000
|
|
264 4S -0.40406 -0.40406 0.40406 0.06926 0.00000
|
|
265 5S 0.00960 0.00960 -0.00960 0.04775 0.00000
|
|
266 6PX 0.00120 0.00120 0.00371 -0.00087 0.01064
|
|
267 6PY -0.00120 0.00371 0.00120 0.00087 0.00000
|
|
268 6PZ 0.00371 -0.00120 0.00120 0.00087 0.01064
|
|
269 7PX 0.00247 0.00247 0.00688 -0.00951 0.02585
|
|
270 7PY -0.00247 0.00688 0.00247 0.00951 0.00000
|
|
271 7PZ 0.00688 -0.00247 0.00247 0.00951 0.02585
|
|
272 8PX 0.00248 0.00248 -0.04639 0.03009 -0.10704
|
|
273 8PY -0.00248 -0.04639 0.00248 -0.03009 0.00000
|
|
274 8PZ -0.04639 -0.00248 0.00248 -0.03009 -0.10704
|
|
275 9PX 0.01246 0.01246 -0.12645 0.01156 -0.06956
|
|
276 9PY -0.01246 -0.12645 0.01246 -0.01156 0.00000
|
|
277 9PZ -0.12645 -0.01246 0.01246 -0.01156 -0.06956
|
|
278 10D 0 -0.00744 0.00372 -0.00372 0.00000 0.04921
|
|
279 10D+1 0.00201 -0.02123 -0.00201 0.01636 0.00000
|
|
280 10D-1 -0.00201 -0.00201 -0.02123 -0.01636 0.00627
|
|
281 10D+2 0.00000 0.00645 0.00645 0.00000 -0.02841
|
|
282 10D-2 -0.02123 0.00201 -0.00201 0.01636 0.00627
|
|
283 11D 0 0.00709 -0.00354 0.00354 0.00000 -0.02316
|
|
284 11D+1 0.00173 0.01991 -0.00173 -0.00911 0.00000
|
|
285 11D-1 -0.00173 -0.00173 0.01991 0.00911 -0.00079
|
|
286 11D+2 0.00000 -0.00614 -0.00614 0.00000 0.01337
|
|
287 11D-2 0.01991 0.00173 -0.00173 -0.00911 -0.00079
|
|
288 12D 0 -0.03449 0.01725 -0.01725 0.00000 -0.10884
|
|
289 12D+1 0.01158 -0.01191 -0.01158 0.02718 0.00000
|
|
290 12D-1 -0.01158 -0.01158 -0.01191 -0.02718 -0.05617
|
|
291 12D+2 0.00000 0.02987 0.02987 0.00000 0.06284
|
|
292 12D-2 -0.01191 0.01158 -0.01158 0.02718 -0.05617
|
|
293 13F 0 0.27258 0.11783 -0.11783 0.20861 0.24457
|
|
294 13F+1 0.13910 0.00521 -0.16692 0.12775 -0.18704
|
|
295 13F-1 -0.13910 -0.16692 0.00521 -0.12775 0.09588
|
|
296 13F+2 0.00000 0.08468 0.08468 0.00000 -0.04715
|
|
297 13F-2 -0.35253 -0.35253 0.35253 -0.16955 0.00000
|
|
298 13F+3 -0.04130 -0.14501 0.21549 -0.16492 0.16447
|
|
299 13F-3 -0.04130 -0.21549 0.14501 -0.16492 -0.07427
|
|
300 14F 0 -0.13059 -0.05346 0.05346 -0.09209 -0.12384
|
|
301 14F+1 -0.06372 -0.00175 0.07997 -0.05639 0.09977
|
|
302 14F-1 0.06372 0.07997 -0.00175 0.05639 -0.06035
|
|
303 14F+2 0.00000 -0.03919 -0.03919 0.00000 0.03027
|
|
304 14F-2 0.15779 0.15779 -0.15779 0.08930 0.00000
|
|
305 14F+3 0.01826 0.06626 -0.10324 0.07280 -0.07936
|
|
306 14F-3 0.01826 0.10324 -0.06626 0.07280 0.04675
|
|
307 15G 0 0.21883 0.11387 -0.11387 0.26892 0.09216
|
|
308 15G+1 -0.05180 -0.01794 -0.10138 0.02436 -0.07810
|
|
309 15G-1 0.05180 -0.10138 -0.01794 -0.02436 0.23935
|
|
310 15G+2 0.00000 0.09388 0.09388 0.00000 0.08243
|
|
311 15G-2 0.05074 -0.07011 0.07011 -0.06889 -0.12888
|
|
312 15G+3 0.09453 -0.04747 -0.03664 0.06444 0.02952
|
|
313 15G-3 0.09453 0.03664 0.04747 0.06444 -0.04731
|
|
314 15G+4 0.04301 0.16720 -0.16720 0.22728 -0.10905
|
|
315 15G-4 0.00000 0.08187 0.08187 0.00000 0.20717
|
|
221 222 223 224 225
|
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 12.67061 12.67061 12.68295 12.68295 12.68295
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 -0.15209 0.00000
|
|
9 8PY 0.00000 0.00000 -0.15209 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 -0.15209
|
|
11 9PX 0.00000 0.00000 0.00000 -0.26790 0.00000
|
|
12 9PY 0.00000 0.00000 -0.26790 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.26790
|
|
14 10PX 0.00000 0.00000 0.00000 -0.39453 0.00000
|
|
15 10PY 0.00000 0.00000 -0.39453 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.39453
|
|
17 11PX 0.00000 0.00000 0.00000 0.66489 0.00000
|
|
18 11PY 0.00000 0.00000 0.66489 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.66489
|
|
20 12PX 0.00000 0.00000 0.00000 -0.31831 0.00000
|
|
21 12PY 0.00000 0.00000 -0.31831 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 -0.31831
|
|
23 13PX 0.00000 0.00000 0.00000 0.03415 0.00000
|
|
24 13PY 0.00000 0.00000 0.03415 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.03415
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 -0.06255 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 -0.06255 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 -0.06255
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.13813 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.13813 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.13813
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.16581 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.16581 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.16581
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.12965 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 -0.12965 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 -0.12965
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00555
|
|
47 18F+1 -0.05602 0.00000 0.00000 -0.00340 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.00340 0.00000 0.00000
|
|
49 18F+2 0.00000 -0.07086 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 -0.04339 0.00000 0.00000 0.00439 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.00439 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 -0.12012
|
|
54 19F+1 0.44546 0.00000 0.00000 0.07356 0.00000
|
|
55 19F-1 0.00000 0.00000 0.07356 0.00000 0.00000
|
|
56 19F+2 0.00000 0.56347 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.34505 0.00000 0.00000 -0.09497 0.00000
|
|
59 19F-3 0.00000 0.00000 0.09497 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 -0.04325
|
|
61 20F+1 -0.09135 0.00000 0.00000 0.02648 0.00000
|
|
62 20F-1 0.00000 0.00000 0.02648 0.00000 0.00000
|
|
63 20F+2 0.00000 -0.11555 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 -0.07076 0.00000 0.00000 -0.03419 0.00000
|
|
66 20F-3 0.00000 0.00000 0.03419 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.01281 0.00000 0.00000
|
|
69 21G-1 0.08677 0.00000 0.00000 -0.01281 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.03623
|
|
72 21G+3 0.00000 0.00000 -0.03389 0.00000 0.00000
|
|
73 21G-3 0.03280 0.00000 0.00000 0.03389 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.09276 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.02154 0.00000 0.00000
|
|
78 22G-1 0.06286 0.00000 0.00000 -0.02154 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.06092
|
|
81 22G+3 0.00000 0.00000 -0.05699 0.00000 0.00000
|
|
82 22G-3 0.02376 0.00000 0.00000 0.05699 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.06720 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 -0.00747
|
|
86 23H+1 -0.00204 0.00000 0.00000 -0.04968 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.04968 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00308 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00094 0.00000 0.00000 -0.06006 0.00000
|
|
91 23H-3 0.00000 0.00000 0.06006 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 -0.08041
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00211 0.00000 0.00000 -0.02113 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.02113 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 0.01729 0.01729 0.01729
|
|
97 2S 0.00000 0.00000 0.01857 0.01857 0.01857
|
|
98 3S 0.00000 0.00000 -0.27468 -0.27468 -0.27468
|
|
99 4S 0.00000 0.00000 0.21249 0.21249 0.21249
|
|
100 5S 0.00000 0.00000 -0.02125 -0.02125 -0.02125
|
|
101 6PX 0.00000 0.01064 -0.00010 0.00135 -0.00010
|
|
102 6PY -0.01064 -0.01064 0.00135 -0.00010 -0.00010
|
|
103 6PZ 0.01064 0.00000 -0.00010 -0.00010 0.00135
|
|
104 7PX 0.00000 0.02585 -0.01725 -0.01554 -0.01725
|
|
105 7PY -0.02585 -0.02585 -0.01554 -0.01725 -0.01725
|
|
106 7PZ 0.02585 0.00000 -0.01725 -0.01725 -0.01554
|
|
107 8PX 0.00000 -0.10704 0.11029 0.10761 0.11029
|
|
108 8PY 0.10704 0.10704 0.10761 0.11029 0.11029
|
|
109 8PZ -0.10704 0.00000 0.11029 0.11029 0.10761
|
|
110 9PX 0.00000 -0.06956 -0.04210 -0.04801 -0.04210
|
|
111 9PY 0.06956 0.06956 -0.04801 -0.04210 -0.04210
|
|
112 9PZ -0.06956 0.00000 -0.04210 -0.04210 -0.04801
|
|
113 10D 0 -0.04921 0.00000 0.02847 0.02847 -0.05693
|
|
114 10D+1 -0.00627 -0.00627 -0.03481 -0.04231 -0.04231
|
|
115 10D-1 0.00000 0.00627 -0.04231 -0.03481 -0.04231
|
|
116 10D+2 -0.02841 -0.05682 0.04931 -0.04931 0.00000
|
|
117 10D-2 0.00627 0.00000 -0.04231 -0.04231 -0.03481
|
|
118 11D 0 0.02316 0.00000 -0.01530 -0.01530 0.03059
|
|
119 11D+1 0.00079 0.00079 0.00278 0.01056 0.01056
|
|
120 11D-1 0.00000 -0.00079 0.01056 0.00278 0.01056
|
|
121 11D+2 0.01337 0.02675 -0.02649 0.02649 0.00000
|
|
122 11D-2 -0.00079 0.00000 0.01056 0.01056 0.00278
|
|
123 12D 0 0.10884 0.00000 -0.00912 -0.00912 0.01825
|
|
124 12D+1 0.05617 0.05617 -0.02627 -0.02070 -0.02070
|
|
125 12D-1 0.00000 -0.05617 -0.02070 -0.02627 -0.02070
|
|
126 12D+2 0.06284 0.12568 -0.01580 0.01580 0.00000
|
|
127 12D-2 -0.05617 0.00000 -0.02070 -0.02070 -0.02627
|
|
128 13F 0 0.24457 0.00000 -0.21125 -0.21125 0.05576
|
|
129 13F+1 0.09588 -0.11249 0.05048 -0.03414 0.20825
|
|
130 13F-1 0.18704 0.11249 -0.03414 0.05048 0.20825
|
|
131 13F+2 0.04715 0.12128 -0.09978 0.09978 0.00000
|
|
132 13F-2 0.00000 0.00000 0.04722 0.04722 0.04722
|
|
133 13F+3 0.07427 0.22222 -0.22811 0.04408 -0.10591
|
|
134 13F-3 0.16447 0.22222 -0.04408 0.22811 0.10591
|
|
135 14F 0 -0.12384 0.00000 0.09000 0.09000 -0.03649
|
|
136 14F+1 -0.06035 0.05190 -0.01397 0.02235 -0.09626
|
|
137 14F-1 -0.09977 -0.05190 0.02235 -0.01397 -0.09626
|
|
138 14F+2 -0.03027 -0.07634 0.05204 -0.05204 0.00000
|
|
139 14F-2 0.00000 0.00000 -0.00798 -0.00798 -0.00798
|
|
140 14F+3 -0.04675 -0.11644 0.10302 -0.02885 0.03928
|
|
141 14F-3 -0.07936 -0.11644 0.02885 -0.10302 -0.03928
|
|
142 15G 0 -0.09216 0.00000 0.02198 0.02198 -0.16866
|
|
143 15G+1 -0.23935 0.14822 0.11999 0.06369 -0.05945
|
|
144 15G-1 -0.07810 -0.14822 0.06369 0.11999 -0.05945
|
|
145 15G+2 0.08243 0.16486 -0.17051 0.17051 0.00000
|
|
146 15G-2 -0.12888 0.00000 -0.00599 -0.00599 -0.33938
|
|
147 15G+3 -0.04731 -0.19380 0.31746 -0.01767 0.02887
|
|
148 15G-3 -0.02952 -0.19380 0.01767 -0.31746 -0.02887
|
|
149 15G+4 0.10905 0.00000 -0.11032 -0.11032 0.11525
|
|
150 15G-4 -0.20717 -0.08349 0.06582 -0.06582 0.00000
|
|
151 3 H 1S 0.00000 0.00000 -0.01729 -0.01729 0.01729
|
|
152 2S 0.00000 0.00000 -0.01857 -0.01857 0.01857
|
|
153 3S 0.00000 0.00000 0.27468 0.27468 -0.27468
|
|
154 4S 0.00000 0.00000 -0.21249 -0.21249 0.21249
|
|
155 5S 0.00000 0.00000 0.02125 0.02125 -0.02125
|
|
156 6PX 0.00000 -0.01064 -0.00010 0.00135 0.00010
|
|
157 6PY -0.01064 0.01064 0.00135 -0.00010 0.00010
|
|
158 6PZ -0.01064 0.00000 0.00010 0.00010 0.00135
|
|
159 7PX 0.00000 -0.02585 -0.01725 -0.01554 0.01725
|
|
160 7PY -0.02585 0.02585 -0.01554 -0.01725 0.01725
|
|
161 7PZ -0.02585 0.00000 0.01725 0.01725 -0.01554
|
|
162 8PX 0.00000 0.10704 0.11029 0.10761 -0.11029
|
|
163 8PY 0.10704 -0.10704 0.10761 0.11029 -0.11029
|
|
164 8PZ 0.10704 0.00000 -0.11029 -0.11029 0.10761
|
|
165 9PX 0.00000 0.06956 -0.04210 -0.04801 0.04210
|
|
166 9PY 0.06956 -0.06956 -0.04801 -0.04210 0.04210
|
|
167 9PZ 0.06956 0.00000 0.04210 0.04210 -0.04801
|
|
168 10D 0 0.04921 0.00000 -0.02847 -0.02847 -0.05693
|
|
169 10D+1 -0.00627 0.00627 -0.03481 -0.04231 0.04231
|
|
170 10D-1 0.00000 -0.00627 -0.04231 -0.03481 0.04231
|
|
171 10D+2 0.02841 -0.05682 -0.04931 0.04931 0.00000
|
|
172 10D-2 -0.00627 0.00000 0.04231 0.04231 -0.03481
|
|
173 11D 0 -0.02316 0.00000 0.01530 0.01530 0.03059
|
|
174 11D+1 0.00079 -0.00079 0.00278 0.01056 -0.01056
|
|
175 11D-1 0.00000 0.00079 0.01056 0.00278 -0.01056
|
|
176 11D+2 -0.01337 0.02675 0.02649 -0.02649 0.00000
|
|
177 11D-2 0.00079 0.00000 -0.01056 -0.01056 0.00278
|
|
178 12D 0 -0.10884 0.00000 0.00912 0.00912 0.01825
|
|
179 12D+1 0.05617 -0.05617 -0.02627 -0.02070 0.02070
|
|
180 12D-1 0.00000 0.05617 -0.02070 -0.02627 0.02070
|
|
181 12D+2 -0.06284 0.12568 0.01580 -0.01580 0.00000
|
|
182 12D-2 0.05617 0.00000 0.02070 0.02070 -0.02627
|
|
183 13F 0 -0.24457 0.00000 0.21125 0.21125 0.05576
|
|
184 13F+1 0.09588 0.11249 0.05048 -0.03414 -0.20825
|
|
185 13F-1 0.18704 -0.11249 -0.03414 0.05048 -0.20825
|
|
186 13F+2 -0.04715 0.12128 0.09978 -0.09978 0.00000
|
|
187 13F-2 0.00000 0.00000 -0.04722 -0.04722 0.04722
|
|
188 13F+3 0.07427 -0.22222 -0.22811 0.04408 0.10591
|
|
189 13F-3 0.16447 -0.22222 -0.04408 0.22811 -0.10591
|
|
190 14F 0 0.12384 0.00000 -0.09000 -0.09000 -0.03649
|
|
191 14F+1 -0.06035 -0.05190 -0.01397 0.02235 0.09626
|
|
192 14F-1 -0.09977 0.05190 0.02235 -0.01397 0.09626
|
|
193 14F+2 0.03027 -0.07634 -0.05204 0.05204 0.00000
|
|
194 14F-2 0.00000 0.00000 0.00798 0.00798 -0.00798
|
|
195 14F+3 -0.04675 0.11644 0.10302 -0.02885 -0.03928
|
|
196 14F-3 -0.07936 0.11644 0.02885 -0.10302 0.03928
|
|
197 15G 0 0.09216 0.00000 -0.02198 -0.02198 -0.16866
|
|
198 15G+1 -0.23935 -0.14822 0.11999 0.06369 0.05945
|
|
199 15G-1 -0.07810 0.14822 0.06369 0.11999 0.05945
|
|
200 15G+2 -0.08243 0.16486 0.17051 -0.17051 0.00000
|
|
201 15G-2 0.12888 0.00000 0.00599 0.00599 -0.33938
|
|
202 15G+3 -0.04731 0.19380 0.31746 -0.01767 -0.02887
|
|
203 15G-3 -0.02952 0.19380 0.01767 -0.31746 0.02887
|
|
204 15G+4 -0.10905 0.00000 0.11032 0.11032 0.11525
|
|
205 15G-4 0.20717 -0.08349 -0.06582 0.06582 0.00000
|
|
206 4 H 1S 0.00000 0.00000 0.01729 -0.01729 -0.01729
|
|
207 2S 0.00000 0.00000 0.01857 -0.01857 -0.01857
|
|
208 3S 0.00000 0.00000 -0.27468 0.27468 0.27468
|
|
209 4S 0.00000 0.00000 0.21249 -0.21249 -0.21249
|
|
210 5S 0.00000 0.00000 -0.02125 0.02125 0.02125
|
|
211 6PX 0.00000 0.01064 0.00010 0.00135 -0.00010
|
|
212 6PY 0.01064 0.01064 0.00135 0.00010 0.00010
|
|
213 6PZ 0.01064 0.00000 0.00010 -0.00010 0.00135
|
|
214 7PX 0.00000 0.02585 0.01725 -0.01554 -0.01725
|
|
215 7PY 0.02585 0.02585 -0.01554 0.01725 0.01725
|
|
216 7PZ 0.02585 0.00000 0.01725 -0.01725 -0.01554
|
|
217 8PX 0.00000 -0.10704 -0.11029 0.10761 0.11029
|
|
218 8PY -0.10704 -0.10704 0.10761 -0.11029 -0.11029
|
|
219 8PZ -0.10704 0.00000 -0.11029 0.11029 0.10761
|
|
220 9PX 0.00000 -0.06956 0.04210 -0.04801 -0.04210
|
|
221 9PY -0.06956 -0.06956 -0.04801 0.04210 0.04210
|
|
222 9PZ -0.06956 0.00000 0.04210 -0.04210 -0.04801
|
|
223 10D 0 0.04921 0.00000 0.02847 -0.02847 0.05693
|
|
224 10D+1 0.00627 0.00627 -0.03481 0.04231 0.04231
|
|
225 10D-1 0.00000 0.00627 0.04231 -0.03481 -0.04231
|
|
226 10D+2 0.02841 0.05682 0.04931 0.04931 0.00000
|
|
227 10D-2 0.00627 0.00000 0.04231 -0.04231 -0.03481
|
|
228 11D 0 -0.02316 0.00000 -0.01530 0.01530 -0.03059
|
|
229 11D+1 -0.00079 -0.00079 0.00278 -0.01056 -0.01056
|
|
230 11D-1 0.00000 -0.00079 -0.01056 0.00278 0.01056
|
|
231 11D+2 -0.01337 -0.02675 -0.02649 -0.02649 0.00000
|
|
232 11D-2 -0.00079 0.00000 -0.01056 0.01056 0.00278
|
|
233 12D 0 -0.10884 0.00000 -0.00912 0.00912 -0.01825
|
|
234 12D+1 -0.05617 -0.05617 -0.02627 0.02070 0.02070
|
|
235 12D-1 0.00000 -0.05617 0.02070 -0.02627 -0.02070
|
|
236 12D+2 -0.06284 -0.12568 -0.01580 -0.01580 0.00000
|
|
237 12D-2 -0.05617 0.00000 0.02070 -0.02070 -0.02627
|
|
238 13F 0 0.24457 0.00000 0.21125 -0.21125 0.05576
|
|
239 13F+1 0.09588 -0.11249 -0.05048 -0.03414 0.20825
|
|
240 13F-1 -0.18704 -0.11249 -0.03414 -0.05048 -0.20825
|
|
241 13F+2 0.04715 0.12128 0.09978 0.09978 0.00000
|
|
242 13F-2 0.00000 0.00000 0.04722 -0.04722 -0.04722
|
|
243 13F+3 0.07427 0.22222 0.22811 0.04408 -0.10591
|
|
244 13F-3 -0.16447 -0.22222 -0.04408 -0.22811 -0.10591
|
|
245 14F 0 -0.12384 0.00000 -0.09000 0.09000 -0.03649
|
|
246 14F+1 -0.06035 0.05190 0.01397 0.02235 -0.09626
|
|
247 14F-1 0.09977 0.05190 0.02235 0.01397 0.09626
|
|
248 14F+2 -0.03027 -0.07634 -0.05204 -0.05204 0.00000
|
|
249 14F-2 0.00000 0.00000 -0.00798 0.00798 0.00798
|
|
250 14F+3 -0.04675 -0.11644 -0.10302 -0.02885 0.03928
|
|
251 14F-3 0.07936 0.11644 0.02885 0.10302 0.03928
|
|
252 15G 0 0.09216 0.00000 0.02198 -0.02198 0.16866
|
|
253 15G+1 0.23935 -0.14822 0.11999 -0.06369 0.05945
|
|
254 15G-1 -0.07810 -0.14822 -0.06369 0.11999 -0.05945
|
|
255 15G+2 -0.08243 -0.16486 -0.17051 -0.17051 0.00000
|
|
256 15G-2 -0.12888 0.00000 0.00599 -0.00599 -0.33938
|
|
257 15G+3 0.04731 0.19380 0.31746 0.01767 -0.02887
|
|
258 15G-3 -0.02952 -0.19380 -0.01767 -0.31746 -0.02887
|
|
259 15G+4 -0.10905 0.00000 -0.11032 0.11032 -0.11525
|
|
260 15G-4 -0.20717 -0.08349 -0.06582 -0.06582 0.00000
|
|
261 5 H 1S 0.00000 0.00000 -0.01729 0.01729 -0.01729
|
|
262 2S 0.00000 0.00000 -0.01857 0.01857 -0.01857
|
|
263 3S 0.00000 0.00000 0.27468 -0.27468 0.27468
|
|
264 4S 0.00000 0.00000 -0.21249 0.21249 -0.21249
|
|
265 5S 0.00000 0.00000 0.02125 -0.02125 0.02125
|
|
266 6PX 0.00000 -0.01064 0.00010 0.00135 0.00010
|
|
267 6PY 0.01064 -0.01064 0.00135 0.00010 -0.00010
|
|
268 6PZ -0.01064 0.00000 -0.00010 0.00010 0.00135
|
|
269 7PX 0.00000 -0.02585 0.01725 -0.01554 0.01725
|
|
270 7PY 0.02585 -0.02585 -0.01554 0.01725 -0.01725
|
|
271 7PZ -0.02585 0.00000 -0.01725 0.01725 -0.01554
|
|
272 8PX 0.00000 0.10704 -0.11029 0.10761 -0.11029
|
|
273 8PY -0.10704 0.10704 0.10761 -0.11029 0.11029
|
|
274 8PZ 0.10704 0.00000 0.11029 -0.11029 0.10761
|
|
275 9PX 0.00000 0.06956 0.04210 -0.04801 0.04210
|
|
276 9PY -0.06956 0.06956 -0.04801 0.04210 -0.04210
|
|
277 9PZ 0.06956 0.00000 -0.04210 0.04210 -0.04801
|
|
278 10D 0 -0.04921 0.00000 -0.02847 0.02847 0.05693
|
|
279 10D+1 0.00627 -0.00627 -0.03481 0.04231 -0.04231
|
|
280 10D-1 0.00000 -0.00627 0.04231 -0.03481 0.04231
|
|
281 10D+2 -0.02841 0.05682 -0.04931 -0.04931 0.00000
|
|
282 10D-2 -0.00627 0.00000 -0.04231 0.04231 -0.03481
|
|
283 11D 0 0.02316 0.00000 0.01530 -0.01530 -0.03059
|
|
284 11D+1 -0.00079 0.00079 0.00278 -0.01056 0.01056
|
|
285 11D-1 0.00000 0.00079 -0.01056 0.00278 -0.01056
|
|
286 11D+2 0.01337 -0.02675 0.02649 0.02649 0.00000
|
|
287 11D-2 0.00079 0.00000 0.01056 -0.01056 0.00278
|
|
288 12D 0 0.10884 0.00000 0.00912 -0.00912 -0.01825
|
|
289 12D+1 -0.05617 0.05617 -0.02627 0.02070 -0.02070
|
|
290 12D-1 0.00000 0.05617 0.02070 -0.02627 0.02070
|
|
291 12D+2 0.06284 -0.12568 0.01580 0.01580 0.00000
|
|
292 12D-2 0.05617 0.00000 -0.02070 0.02070 -0.02627
|
|
293 13F 0 -0.24457 0.00000 -0.21125 0.21125 0.05576
|
|
294 13F+1 0.09588 0.11249 -0.05048 -0.03414 -0.20825
|
|
295 13F-1 -0.18704 0.11249 -0.03414 -0.05048 0.20825
|
|
296 13F+2 -0.04715 0.12128 -0.09978 -0.09978 0.00000
|
|
297 13F-2 0.00000 0.00000 -0.04722 0.04722 -0.04722
|
|
298 13F+3 0.07427 -0.22222 0.22811 0.04408 0.10591
|
|
299 13F-3 -0.16447 0.22222 -0.04408 -0.22811 0.10591
|
|
300 14F 0 0.12384 0.00000 0.09000 -0.09000 -0.03649
|
|
301 14F+1 -0.06035 -0.05190 0.01397 0.02235 0.09626
|
|
302 14F-1 0.09977 -0.05190 0.02235 0.01397 -0.09626
|
|
303 14F+2 0.03027 -0.07634 0.05204 0.05204 0.00000
|
|
304 14F-2 0.00000 0.00000 0.00798 -0.00798 0.00798
|
|
305 14F+3 -0.04675 0.11644 -0.10302 -0.02885 -0.03928
|
|
306 14F-3 0.07936 -0.11644 0.02885 0.10302 -0.03928
|
|
307 15G 0 -0.09216 0.00000 -0.02198 0.02198 0.16866
|
|
308 15G+1 0.23935 0.14822 0.11999 -0.06369 -0.05945
|
|
309 15G-1 -0.07810 0.14822 -0.06369 0.11999 0.05945
|
|
310 15G+2 0.08243 -0.16486 0.17051 0.17051 0.00000
|
|
311 15G-2 0.12888 0.00000 -0.00599 0.00599 -0.33938
|
|
312 15G+3 0.04731 -0.19380 0.31746 0.01767 0.02887
|
|
313 15G-3 -0.02952 0.19380 -0.01767 -0.31746 0.02887
|
|
314 15G+4 0.10905 0.00000 0.11032 -0.11032 -0.11525
|
|
315 15G-4 0.20717 -0.08349 0.06582 0.06582 0.00000
|
|
226 227 228 229 230
|
|
(A2)--V (E)--V (E)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 12.68462 12.68846 12.68846 12.70537 12.70537
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 -0.00123 0.00145 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 -0.00145 -0.00123 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 -0.13049 0.15440 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 -0.15440 -0.13049 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.05768 -0.06825 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.06825 0.05768 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.04250 0.05030 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 -0.05030 -0.04250 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 -0.00646
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00817 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00500
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 -0.08684
|
|
56 19F+2 0.00000 0.00000 0.00000 0.10985 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.06727
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.01806
|
|
63 20F+2 0.00000 0.00000 0.00000 -0.02285 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 -0.01399
|
|
67 21G 0 0.00000 0.01666 -0.01971 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.03043
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 -0.03054 -0.02581 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 -0.01150
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 -0.01971 0.02332 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 -0.03253 0.00000
|
|
76 22G 0 0.00000 -0.00423 0.00501 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 -0.05017
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00776 0.00656 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.01896
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00501 -0.00593 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.05364 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00754
|
|
88 23H+2 0.00000 0.00000 0.00000 0.01140 0.00000
|
|
89 23H-2 0.00000 0.02540 -0.03006 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00349
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.03006 0.02540 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 -0.00780
|
|
96 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PX 0.00000 -0.00149 -0.00413 0.00198 0.00198
|
|
102 6PY 0.00000 0.00432 0.00078 -0.00198 0.00000
|
|
103 6PZ 0.00000 -0.00283 0.00335 0.00000 -0.00198
|
|
104 7PX 0.00000 -0.00101 -0.00279 0.00647 0.00647
|
|
105 7PY 0.00000 0.00292 0.00053 -0.00647 0.00000
|
|
106 7PZ 0.00000 -0.00192 0.00227 0.00000 -0.00647
|
|
107 8PX 0.00000 0.00071 0.00196 -0.02166 -0.02166
|
|
108 8PY 0.00000 -0.00205 -0.00037 0.02166 0.00000
|
|
109 8PZ 0.00000 0.00135 -0.00159 0.00000 0.02166
|
|
110 9PX 0.00000 0.01638 0.04551 -0.01230 -0.01230
|
|
111 9PY 0.00000 -0.04760 -0.00857 0.01230 0.00000
|
|
112 9PZ 0.00000 0.03122 -0.03694 0.00000 0.01230
|
|
113 10D 0 0.00000 0.04418 -0.05228 0.00000 -0.01045
|
|
114 10D+1 0.00000 0.02168 0.00390 0.03364 0.00000
|
|
115 10D-1 0.00000 -0.00746 -0.02072 -0.03364 -0.03364
|
|
116 10D+2 0.00000 0.05228 0.04418 0.01206 0.00603
|
|
117 10D-2 0.00000 -0.01422 0.01682 0.00000 0.03364
|
|
118 11D 0 0.00000 -0.01862 0.02203 0.00000 0.00825
|
|
119 11D+1 0.00000 -0.00645 -0.00116 -0.01945 0.00000
|
|
120 11D-1 0.00000 0.00222 0.00616 0.01945 0.01945
|
|
121 11D+2 0.00000 -0.02203 -0.01862 -0.00953 -0.00476
|
|
122 11D-2 0.00000 0.00423 -0.00500 0.00000 -0.01945
|
|
123 12D 0 0.00000 -0.02604 0.03082 0.00000 -0.02958
|
|
124 12D+1 0.00000 -0.01560 -0.00281 0.00442 0.00000
|
|
125 12D-1 0.00000 0.00537 0.01491 -0.00442 -0.00442
|
|
126 12D+2 0.00000 -0.03082 -0.02604 0.03415 0.01708
|
|
127 12D-2 0.00000 0.01023 -0.01211 0.00000 0.00442
|
|
128 13F 0 0.00000 -0.09439 0.11169 0.00000 -0.06963
|
|
129 13F+1 0.08053 -0.08042 0.12413 -0.14250 0.05722
|
|
130 13F-1 -0.08053 -0.10898 0.09999 0.14250 0.04233
|
|
131 13F+2 -0.10186 -0.11373 -0.09611 -0.05354 -0.12632
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 13F+3 0.06238 -0.12495 -0.07789 -0.02231 0.13240
|
|
134 13F-3 0.06238 -0.09763 -0.11021 -0.02231 -0.03279
|
|
135 14F 0 0.00000 0.04526 -0.05356 0.00000 0.03733
|
|
136 14F+1 -0.03533 0.03879 -0.05960 0.06786 -0.02214
|
|
137 14F-1 0.03533 0.05230 -0.04819 -0.06786 -0.01515
|
|
138 14F+2 0.04468 0.05477 0.04629 0.01916 0.05692
|
|
139 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 14F+3 -0.02736 0.06009 0.03728 0.00535 -0.06437
|
|
141 14F-3 -0.02736 0.04678 0.05304 0.00535 0.01173
|
|
142 15G 0 0.00000 0.03864 -0.04572 0.00000 -0.07505
|
|
143 15G+1 0.25787 0.11279 0.07989 0.23147 0.15316
|
|
144 15G-1 -0.25787 -0.09758 -0.09789 -0.23147 0.05345
|
|
145 15G+2 0.00000 -0.07084 -0.05986 -0.13425 -0.06712
|
|
146 15G-2 0.00000 0.22850 -0.27038 0.00000 -0.25177
|
|
147 15G+3 -0.09746 0.32983 0.03683 0.18167 -0.05789
|
|
148 15G-3 -0.09746 0.09131 0.31907 0.18167 0.28935
|
|
149 15G+4 0.00000 -0.04572 0.05410 0.00000 0.08880
|
|
150 15G-4 0.27567 -0.04789 -0.04047 -0.16374 -0.15230
|
|
151 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 6PX 0.00000 0.00149 0.00413 -0.00198 0.00198
|
|
157 6PY 0.00000 -0.00432 -0.00078 0.00198 0.00000
|
|
158 6PZ 0.00000 -0.00283 0.00335 0.00000 0.00198
|
|
159 7PX 0.00000 0.00101 0.00279 -0.00647 0.00647
|
|
160 7PY 0.00000 -0.00292 -0.00053 0.00647 0.00000
|
|
161 7PZ 0.00000 -0.00192 0.00227 0.00000 0.00647
|
|
162 8PX 0.00000 -0.00071 -0.00196 0.02166 -0.02166
|
|
163 8PY 0.00000 0.00205 0.00037 -0.02166 0.00000
|
|
164 8PZ 0.00000 0.00135 -0.00159 0.00000 -0.02166
|
|
165 9PX 0.00000 -0.01638 -0.04551 0.01230 -0.01230
|
|
166 9PY 0.00000 0.04760 0.00857 -0.01230 0.00000
|
|
167 9PZ 0.00000 0.03122 -0.03694 0.00000 -0.01230
|
|
168 10D 0 0.00000 0.04418 -0.05228 0.00000 0.01045
|
|
169 10D+1 0.00000 -0.02168 -0.00390 -0.03364 0.00000
|
|
170 10D-1 0.00000 0.00746 0.02072 0.03364 -0.03364
|
|
171 10D+2 0.00000 0.05228 0.04418 0.01206 -0.00603
|
|
172 10D-2 0.00000 -0.01422 0.01682 0.00000 -0.03364
|
|
173 11D 0 0.00000 -0.01862 0.02203 0.00000 -0.00825
|
|
174 11D+1 0.00000 0.00645 0.00116 0.01945 0.00000
|
|
175 11D-1 0.00000 -0.00222 -0.00616 -0.01945 0.01945
|
|
176 11D+2 0.00000 -0.02203 -0.01862 -0.00953 0.00476
|
|
177 11D-2 0.00000 0.00423 -0.00500 0.00000 0.01945
|
|
178 12D 0 0.00000 -0.02604 0.03082 0.00000 0.02958
|
|
179 12D+1 0.00000 0.01560 0.00281 -0.00442 0.00000
|
|
180 12D-1 0.00000 -0.00537 -0.01491 0.00442 -0.00442
|
|
181 12D+2 0.00000 -0.03082 -0.02604 0.03415 -0.01708
|
|
182 12D-2 0.00000 0.01023 -0.01211 0.00000 -0.00442
|
|
183 13F 0 0.00000 -0.09439 0.11169 0.00000 0.06963
|
|
184 13F+1 -0.08053 0.08042 -0.12413 0.14250 0.05722
|
|
185 13F-1 0.08053 0.10898 -0.09999 -0.14250 0.04233
|
|
186 13F+2 -0.10186 -0.11373 -0.09611 -0.05354 0.12632
|
|
187 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
188 13F+3 -0.06238 0.12495 0.07789 0.02231 0.13240
|
|
189 13F-3 -0.06238 0.09763 0.11021 0.02231 -0.03279
|
|
190 14F 0 0.00000 0.04526 -0.05356 0.00000 -0.03733
|
|
191 14F+1 0.03533 -0.03879 0.05960 -0.06786 -0.02214
|
|
192 14F-1 -0.03533 -0.05230 0.04819 0.06786 -0.01515
|
|
193 14F+2 0.04468 0.05477 0.04629 0.01916 -0.05692
|
|
194 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 14F+3 0.02736 -0.06009 -0.03728 -0.00535 -0.06437
|
|
196 14F-3 0.02736 -0.04678 -0.05304 -0.00535 0.01173
|
|
197 15G 0 0.00000 0.03864 -0.04572 0.00000 0.07505
|
|
198 15G+1 -0.25787 -0.11279 -0.07989 -0.23147 0.15316
|
|
199 15G-1 0.25787 0.09758 0.09789 0.23147 0.05345
|
|
200 15G+2 0.00000 -0.07084 -0.05986 -0.13425 0.06712
|
|
201 15G-2 0.00000 0.22850 -0.27038 0.00000 0.25177
|
|
202 15G+3 0.09746 -0.32983 -0.03683 -0.18167 -0.05789
|
|
203 15G-3 0.09746 -0.09131 -0.31907 -0.18167 0.28935
|
|
204 15G+4 0.00000 -0.04572 0.05410 0.00000 -0.08880
|
|
205 15G-4 0.27567 -0.04789 -0.04047 -0.16374 0.15230
|
|
206 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 6PX 0.00000 0.00149 0.00413 0.00198 -0.00198
|
|
212 6PY 0.00000 0.00432 0.00078 0.00198 0.00000
|
|
213 6PZ 0.00000 0.00283 -0.00335 0.00000 0.00198
|
|
214 7PX 0.00000 0.00101 0.00279 0.00647 -0.00647
|
|
215 7PY 0.00000 0.00292 0.00053 0.00647 0.00000
|
|
216 7PZ 0.00000 0.00192 -0.00227 0.00000 0.00647
|
|
217 8PX 0.00000 -0.00071 -0.00196 -0.02166 0.02166
|
|
218 8PY 0.00000 -0.00205 -0.00037 -0.02166 0.00000
|
|
219 8PZ 0.00000 -0.00135 0.00159 0.00000 -0.02166
|
|
220 9PX 0.00000 -0.01638 -0.04551 -0.01230 0.01230
|
|
221 9PY 0.00000 -0.04760 -0.00857 -0.01230 0.00000
|
|
222 9PZ 0.00000 -0.03122 0.03694 0.00000 -0.01230
|
|
223 10D 0 0.00000 0.04418 -0.05228 0.00000 -0.01045
|
|
224 10D+1 0.00000 0.02168 0.00390 -0.03364 0.00000
|
|
225 10D-1 0.00000 0.00746 0.02072 -0.03364 0.03364
|
|
226 10D+2 0.00000 0.05228 0.04418 -0.01206 0.00603
|
|
227 10D-2 0.00000 0.01422 -0.01682 0.00000 -0.03364
|
|
228 11D 0 0.00000 -0.01862 0.02203 0.00000 0.00825
|
|
229 11D+1 0.00000 -0.00645 -0.00116 0.01945 0.00000
|
|
230 11D-1 0.00000 -0.00222 -0.00616 0.01945 -0.01945
|
|
231 11D+2 0.00000 -0.02203 -0.01862 0.00953 -0.00476
|
|
232 11D-2 0.00000 -0.00423 0.00500 0.00000 0.01945
|
|
233 12D 0 0.00000 -0.02604 0.03082 0.00000 -0.02958
|
|
234 12D+1 0.00000 -0.01560 -0.00281 -0.00442 0.00000
|
|
235 12D-1 0.00000 -0.00537 -0.01491 -0.00442 0.00442
|
|
236 12D+2 0.00000 -0.03082 -0.02604 -0.03415 0.01708
|
|
237 12D-2 0.00000 -0.01023 0.01211 0.00000 -0.00442
|
|
238 13F 0 0.00000 0.09439 -0.11169 0.00000 0.06963
|
|
239 13F+1 -0.08053 0.08042 -0.12413 -0.14250 -0.05722
|
|
240 13F-1 -0.08053 -0.10898 0.09999 -0.14250 0.04233
|
|
241 13F+2 0.10186 0.11373 0.09611 -0.05354 0.12632
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 -0.06238 0.12495 0.07789 -0.02231 -0.13240
|
|
244 13F-3 0.06238 -0.09763 -0.11021 0.02231 -0.03279
|
|
245 14F 0 0.00000 -0.04526 0.05356 0.00000 -0.03733
|
|
246 14F+1 0.03533 -0.03879 0.05960 0.06786 0.02214
|
|
247 14F-1 0.03533 0.05230 -0.04819 0.06786 -0.01515
|
|
248 14F+2 -0.04468 -0.05477 -0.04629 0.01916 -0.05692
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 0.02736 -0.06009 -0.03728 0.00535 0.06437
|
|
251 14F-3 -0.02736 0.04678 0.05304 -0.00535 0.01173
|
|
252 15G 0 0.00000 0.03864 -0.04572 0.00000 -0.07505
|
|
253 15G+1 0.25787 0.11279 0.07989 -0.23147 0.15316
|
|
254 15G-1 0.25787 0.09758 0.09789 -0.23147 -0.05345
|
|
255 15G+2 0.00000 -0.07084 -0.05986 0.13425 -0.06712
|
|
256 15G-2 0.00000 -0.22850 0.27038 0.00000 0.25177
|
|
257 15G+3 -0.09746 0.32983 0.03683 -0.18167 -0.05789
|
|
258 15G-3 0.09746 -0.09131 -0.31907 0.18167 -0.28935
|
|
259 15G+4 0.00000 -0.04572 0.05410 0.00000 0.08880
|
|
260 15G-4 -0.27567 0.04789 0.04047 -0.16374 0.15230
|
|
261 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
265 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 6PX 0.00000 -0.00149 -0.00413 -0.00198 -0.00198
|
|
267 6PY 0.00000 -0.00432 -0.00078 -0.00198 0.00000
|
|
268 6PZ 0.00000 0.00283 -0.00335 0.00000 -0.00198
|
|
269 7PX 0.00000 -0.00101 -0.00279 -0.00647 -0.00647
|
|
270 7PY 0.00000 -0.00292 -0.00053 -0.00647 0.00000
|
|
271 7PZ 0.00000 0.00192 -0.00227 0.00000 -0.00647
|
|
272 8PX 0.00000 0.00071 0.00196 0.02166 0.02166
|
|
273 8PY 0.00000 0.00205 0.00037 0.02166 0.00000
|
|
274 8PZ 0.00000 -0.00135 0.00159 0.00000 0.02166
|
|
275 9PX 0.00000 0.01638 0.04551 0.01230 0.01230
|
|
276 9PY 0.00000 0.04760 0.00857 0.01230 0.00000
|
|
277 9PZ 0.00000 -0.03122 0.03694 0.00000 0.01230
|
|
278 10D 0 0.00000 0.04418 -0.05228 0.00000 0.01045
|
|
279 10D+1 0.00000 -0.02168 -0.00390 0.03364 0.00000
|
|
280 10D-1 0.00000 -0.00746 -0.02072 0.03364 0.03364
|
|
281 10D+2 0.00000 0.05228 0.04418 -0.01206 -0.00603
|
|
282 10D-2 0.00000 0.01422 -0.01682 0.00000 0.03364
|
|
283 11D 0 0.00000 -0.01862 0.02203 0.00000 -0.00825
|
|
284 11D+1 0.00000 0.00645 0.00116 -0.01945 0.00000
|
|
285 11D-1 0.00000 0.00222 0.00616 -0.01945 -0.01945
|
|
286 11D+2 0.00000 -0.02203 -0.01862 0.00953 0.00476
|
|
287 11D-2 0.00000 -0.00423 0.00500 0.00000 -0.01945
|
|
288 12D 0 0.00000 -0.02604 0.03082 0.00000 0.02958
|
|
289 12D+1 0.00000 0.01560 0.00281 0.00442 0.00000
|
|
290 12D-1 0.00000 0.00537 0.01491 0.00442 0.00442
|
|
291 12D+2 0.00000 -0.03082 -0.02604 -0.03415 -0.01708
|
|
292 12D-2 0.00000 -0.01023 0.01211 0.00000 0.00442
|
|
293 13F 0 0.00000 0.09439 -0.11169 0.00000 -0.06963
|
|
294 13F+1 0.08053 -0.08042 0.12413 0.14250 -0.05722
|
|
295 13F-1 0.08053 0.10898 -0.09999 0.14250 0.04233
|
|
296 13F+2 0.10186 0.11373 0.09611 -0.05354 -0.12632
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 13F+3 0.06238 -0.12495 -0.07789 0.02231 -0.13240
|
|
299 13F-3 -0.06238 0.09763 0.11021 -0.02231 -0.03279
|
|
300 14F 0 0.00000 -0.04526 0.05356 0.00000 0.03733
|
|
301 14F+1 -0.03533 0.03879 -0.05960 -0.06786 0.02214
|
|
302 14F-1 -0.03533 -0.05230 0.04819 -0.06786 -0.01515
|
|
303 14F+2 -0.04468 -0.05477 -0.04629 0.01916 0.05692
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 -0.02736 0.06009 0.03728 -0.00535 0.06437
|
|
306 14F-3 0.02736 -0.04678 -0.05304 0.00535 0.01173
|
|
307 15G 0 0.00000 0.03864 -0.04572 0.00000 0.07505
|
|
308 15G+1 -0.25787 -0.11279 -0.07989 0.23147 0.15316
|
|
309 15G-1 -0.25787 -0.09758 -0.09789 0.23147 -0.05345
|
|
310 15G+2 0.00000 -0.07084 -0.05986 0.13425 0.06712
|
|
311 15G-2 0.00000 -0.22850 0.27038 0.00000 -0.25177
|
|
312 15G+3 0.09746 -0.32983 -0.03683 0.18167 -0.05789
|
|
313 15G-3 -0.09746 0.09131 0.31907 -0.18167 -0.28935
|
|
314 15G+4 0.00000 -0.04572 0.05410 0.00000 -0.08880
|
|
315 15G-4 -0.27567 0.04789 0.04047 -0.16374 -0.15230
|
|
231 232 233 234 235
|
|
(T1)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 12.70537 12.72197 12.72197 12.72197 12.73790
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.14791 0.00000 0.18364
|
|
9 8PY 0.00000 0.14791 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.14791 0.00000
|
|
11 9PX 0.00000 0.00000 0.23620 0.00000 0.29278
|
|
12 9PY 0.00000 0.23620 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.23620 0.00000
|
|
14 10PX 0.00000 0.00000 0.22243 0.00000 0.23756
|
|
15 10PY 0.00000 0.22243 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.22243 0.00000
|
|
17 11PX 0.00000 0.00000 -0.33893 0.00000 -0.27100
|
|
18 11PY 0.00000 -0.33893 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 -0.33893 0.00000
|
|
20 12PX 0.00000 0.00000 0.35502 0.00000 0.18556
|
|
21 12PY 0.00000 0.35502 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.35502 0.00000
|
|
23 13PX 0.00000 0.00000 -0.07109 0.00000 0.01082
|
|
24 13PY 0.00000 -0.07109 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 -0.07109 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.08736 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.08736 0.00000 0.32596
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.08736 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.28612 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.28612 0.00000 0.97717
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.28612 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 -0.15960 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 -0.15960 0.00000 -0.26748
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 -0.15960 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.08476 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.08476 0.00000 0.06690
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.08476 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 -0.02315 0.00000
|
|
47 18F+1 0.00646 0.00000 0.01418 0.00000 0.06438
|
|
48 18F-1 0.00000 0.01418 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00500 0.00000 -0.01830 0.00000 -0.08312
|
|
52 18F-3 0.00000 0.01830 0.00000 0.00000 0.00000
|
|
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|
297 13F-2 0.00000 0.04355 -0.04355 0.04355 -0.17998
|
|
298 13F+3 -0.03279 -0.17495 -0.04669 0.01791 0.08211
|
|
299 13F-3 -0.13240 0.04669 0.17495 0.01791 -0.06470
|
|
300 14F 0 0.03733 -0.04180 0.04180 0.03127 -0.08334
|
|
301 14F+1 0.01515 0.04014 -0.01915 -0.09133 0.01904
|
|
302 14F-1 -0.02214 -0.01915 0.04014 0.09133 0.12844
|
|
303 14F+2 -0.05692 -0.08315 -0.08315 0.00000 -0.09791
|
|
304 14F-2 0.00000 -0.01307 0.01307 -0.01307 0.07979
|
|
305 14F+3 0.01173 0.08396 0.02472 -0.01787 -0.02458
|
|
306 14F-3 0.06437 -0.02472 -0.08396 -0.01787 0.00593
|
|
307 15G 0 0.07505 -0.11051 0.11051 0.19918 0.14434
|
|
308 15G+1 0.05345 0.02193 0.20899 0.13773 -0.13259
|
|
309 15G-1 -0.15316 0.20899 0.02193 -0.13773 -0.08577
|
|
310 15G+2 -0.06712 0.27700 0.27700 0.00000 0.16554
|
|
311 15G-2 -0.25177 0.10077 -0.10077 -0.06201 0.01173
|
|
312 15G+3 -0.28935 0.05801 0.02874 -0.15979 0.03758
|
|
313 15G-3 -0.05789 -0.02874 -0.05801 -0.15979 0.22693
|
|
314 15G+4 -0.08880 0.11599 -0.11599 -0.25044 -0.00315
|
|
315 15G-4 0.15230 -0.18533 -0.18533 0.00000 0.13731
|
|
236 237 238 239 240
|
|
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 12.73790 12.73790 12.73955 12.73955 12.73955
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.18364 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.18364 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.29278 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.29278 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.23756 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.23756 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY -0.27100 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 -0.27100 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.18556 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.18556 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.01082 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.01082 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.32596 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.32596 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.97717 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.97717 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 -0.26748 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 -0.26748 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.06690 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.06690 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 -0.10513 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.05242 0.00000 0.00000
|
|
48 18F-1 0.06438 0.00000 0.00000 0.00000 0.05242
|
|
49 18F+2 0.00000 0.00000 0.00000 0.06631 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.04061 0.00000 0.00000
|
|
52 18F-3 0.08312 0.00000 0.00000 0.00000 -0.04061
|
|
53 19F 0 0.00000 -0.66981 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.40835 0.00000 0.00000
|
|
55 19F-1 0.41017 0.00000 0.00000 0.00000 0.40835
|
|
56 19F+2 0.00000 0.00000 0.00000 0.51653 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.31631 0.00000 0.00000
|
|
59 19F-3 0.52953 0.00000 0.00000 0.00000 -0.31631
|
|
60 20F 0 0.00000 0.14066 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 -0.04970 0.00000 0.00000
|
|
62 20F-1 -0.08613 0.00000 0.00000 0.00000 -0.04970
|
|
63 20F+2 0.00000 0.00000 0.00000 -0.06287 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 -0.03850 0.00000 0.00000
|
|
66 20F-3 -0.11120 0.00000 0.00000 0.00000 0.03850
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.05153 0.00000 0.00000 0.00000 0.32917
|
|
69 21G-1 0.00000 0.00000 0.32917 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 -0.14575 0.00000 0.00000 0.00000
|
|
72 21G+3 0.13634 0.00000 0.00000 0.00000 -0.12442
|
|
73 21G-3 0.00000 0.00000 0.12442 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.35190 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.02082 0.00000 0.00000 0.00000 -0.07701
|
|
78 22G-1 0.00000 0.00000 -0.07701 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 -0.05889 0.00000 0.00000 0.00000
|
|
81 22G+3 0.05508 0.00000 0.00000 0.00000 0.02911
|
|
82 22G-3 0.00000 0.00000 -0.02911 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 -0.08233 0.00000
|
|
85 23H 0 0.00000 0.11382 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.03315 0.00000 0.00000
|
|
87 23H-1 -0.01237 0.00000 0.00000 0.00000 0.03315
|
|
88 23H+2 0.00000 0.00000 0.00000 -0.05011 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 -0.01534 0.00000 0.00000
|
|
91 23H-3 0.15321 0.00000 0.00000 0.00000 0.01534
|
|
92 23H+4 0.00000 -0.11778 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 -0.03431 0.00000 0.00000
|
|
95 23H-5 0.05657 0.00000 0.00000 0.00000 -0.03431
|
|
96 2 H 1S -0.05661 -0.05661 0.00000 0.00000 0.00000
|
|
97 2S 0.10509 0.10509 0.00000 0.00000 0.00000
|
|
98 3S -0.40199 -0.40199 0.00000 0.00000 0.00000
|
|
99 4S -0.14004 -0.14004 0.00000 0.00000 0.00000
|
|
100 5S -0.03529 -0.03529 0.00000 0.00000 0.00000
|
|
101 6PX 0.00635 0.00635 0.00000 0.01510 -0.01510
|
|
102 6PY -0.01195 0.00635 -0.01510 -0.01510 0.00000
|
|
103 6PZ 0.00635 -0.01195 0.01510 0.00000 0.01510
|
|
104 7PX 0.01719 0.01719 0.00000 0.02624 -0.02624
|
|
105 7PY -0.03870 0.01719 -0.02624 -0.02624 0.00000
|
|
106 7PZ 0.01719 -0.03870 0.02624 0.00000 0.02624
|
|
107 8PX -0.00722 -0.00722 0.00000 -0.12418 0.12418
|
|
108 8PY 0.24361 -0.00722 0.12418 0.12418 0.00000
|
|
109 8PZ -0.00722 0.24361 -0.12418 0.00000 -0.12418
|
|
110 9PX -0.09063 -0.09063 0.00000 -0.13713 0.13713
|
|
111 9PY 0.22901 -0.09063 0.13713 0.13713 0.00000
|
|
112 9PZ -0.09063 0.22901 -0.13713 0.00000 -0.13713
|
|
113 10D 0 0.01011 -0.02023 -0.06446 0.00000 -0.06446
|
|
114 10D+1 -0.04752 0.02967 -0.06194 -0.06194 0.00000
|
|
115 10D-1 0.02967 0.02967 0.00000 0.06194 -0.06194
|
|
116 10D+2 0.01752 0.00000 -0.03722 -0.07443 0.03722
|
|
117 10D-2 0.02967 -0.04752 0.06194 0.00000 0.06194
|
|
118 11D 0 -0.00393 0.00785 0.03034 0.00000 0.03034
|
|
119 11D+1 0.01258 -0.02281 0.02977 0.02977 0.00000
|
|
120 11D-1 -0.02281 -0.02281 0.00000 -0.02977 0.02977
|
|
121 11D+2 -0.00680 0.00000 0.01752 0.03504 -0.01752
|
|
122 11D-2 -0.02281 0.01258 -0.02977 0.00000 -0.02977
|
|
123 12D 0 0.08671 -0.17342 0.09364 0.00000 0.09364
|
|
124 12D+1 0.14349 -0.05897 0.09169 0.09169 0.00000
|
|
125 12D-1 -0.05897 -0.05897 0.00000 -0.09169 0.09169
|
|
126 12D+2 0.15018 0.00000 0.05406 0.10812 -0.05406
|
|
127 12D-2 -0.05897 0.14349 -0.09169 0.00000 -0.09169
|
|
128 13F 0 -0.18517 0.10386 0.02326 0.00000 0.02326
|
|
129 13F+1 0.21885 0.00794 0.15267 0.18806 0.21654
|
|
130 13F-1 -0.06360 0.00794 0.21654 -0.18806 0.15267
|
|
131 13F+2 0.13339 0.00000 0.25589 0.19312 -0.25589
|
|
132 13F-2 -0.17998 -0.17998 0.00000 0.00000 0.00000
|
|
133 13F+3 -0.06470 -0.22807 0.11826 0.17509 0.13831
|
|
134 13F-3 -0.08211 0.22807 -0.13831 0.17509 -0.11826
|
|
135 14F 0 0.08334 -0.03109 -0.00751 0.00000 -0.00751
|
|
136 14F+1 -0.12844 0.02637 -0.08328 -0.09894 -0.10814
|
|
137 14F-1 0.01904 0.02637 -0.10814 0.09894 -0.08328
|
|
138 14F+2 -0.09791 0.00000 -0.13097 -0.10535 0.13097
|
|
139 14F-2 0.07979 0.07979 0.00000 0.00000 0.00000
|
|
140 14F+3 0.00593 0.12584 -0.06451 -0.08614 -0.07426
|
|
141 14F-3 0.02458 -0.12584 0.07426 -0.08614 0.06451
|
|
142 15G 0 0.14434 -0.04075 0.13275 0.00000 0.13275
|
|
143 15G+1 -0.08577 -0.12430 0.05648 -0.06007 -0.23698
|
|
144 15G-1 0.13259 -0.12430 -0.23698 0.06007 0.05648
|
|
145 15G+2 -0.16554 0.00000 -0.11873 -0.23747 0.11873
|
|
146 15G-2 -0.01173 0.24260 -0.00507 0.00000 -0.00507
|
|
147 15G+3 -0.22693 0.05952 -0.02677 0.01728 0.08957
|
|
148 15G-3 0.03758 -0.05952 -0.08957 0.01728 0.02677
|
|
149 15G+4 -0.00315 0.21584 -0.15707 0.00000 -0.15707
|
|
150 15G-4 0.13731 0.00000 0.06230 -0.25335 -0.06230
|
|
151 3 H 1S 0.05661 -0.05661 0.00000 0.00000 0.00000
|
|
152 2S -0.10509 0.10509 0.00000 0.00000 0.00000
|
|
153 3S 0.40199 -0.40199 0.00000 0.00000 0.00000
|
|
154 4S 0.14004 -0.14004 0.00000 0.00000 0.00000
|
|
155 5S 0.03529 -0.03529 0.00000 0.00000 0.00000
|
|
156 6PX 0.00635 -0.00635 0.00000 -0.01510 -0.01510
|
|
157 6PY -0.01195 -0.00635 -0.01510 0.01510 0.00000
|
|
158 6PZ -0.00635 -0.01195 -0.01510 0.00000 -0.01510
|
|
159 7PX 0.01719 -0.01719 0.00000 -0.02624 -0.02624
|
|
160 7PY -0.03870 -0.01719 -0.02624 0.02624 0.00000
|
|
161 7PZ -0.01719 -0.03870 -0.02624 0.00000 -0.02624
|
|
162 8PX -0.00722 0.00722 0.00000 0.12418 0.12418
|
|
163 8PY 0.24361 0.00722 0.12418 -0.12418 0.00000
|
|
164 8PZ 0.00722 0.24361 0.12418 0.00000 0.12418
|
|
165 9PX -0.09063 0.09063 0.00000 0.13713 0.13713
|
|
166 9PY 0.22901 0.09063 0.13713 -0.13713 0.00000
|
|
167 9PZ 0.09063 0.22901 0.13713 0.00000 0.13713
|
|
168 10D 0 -0.01011 -0.02023 0.06446 0.00000 0.06446
|
|
169 10D+1 -0.04752 -0.02967 -0.06194 0.06194 0.00000
|
|
170 10D-1 0.02967 -0.02967 0.00000 -0.06194 -0.06194
|
|
171 10D+2 -0.01752 0.00000 0.03722 -0.07443 -0.03722
|
|
172 10D-2 -0.02967 -0.04752 -0.06194 0.00000 -0.06194
|
|
173 11D 0 0.00393 0.00785 -0.03034 0.00000 -0.03034
|
|
174 11D+1 0.01258 0.02281 0.02977 -0.02977 0.00000
|
|
175 11D-1 -0.02281 0.02281 0.00000 0.02977 0.02977
|
|
176 11D+2 0.00680 0.00000 -0.01752 0.03504 0.01752
|
|
177 11D-2 0.02281 0.01258 0.02977 0.00000 0.02977
|
|
178 12D 0 -0.08671 -0.17342 -0.09364 0.00000 -0.09364
|
|
179 12D+1 0.14349 0.05897 0.09169 -0.09169 0.00000
|
|
180 12D-1 -0.05897 0.05897 0.00000 0.09169 0.09169
|
|
181 12D+2 -0.15018 0.00000 -0.05406 0.10812 0.05406
|
|
182 12D-2 0.05897 0.14349 0.09169 0.00000 0.09169
|
|
183 13F 0 0.18517 0.10386 -0.02326 0.00000 -0.02326
|
|
184 13F+1 0.21885 -0.00794 0.15267 -0.18806 0.21654
|
|
185 13F-1 -0.06360 -0.00794 0.21654 0.18806 0.15267
|
|
186 13F+2 -0.13339 0.00000 -0.25589 0.19312 0.25589
|
|
187 13F-2 0.17998 -0.17998 0.00000 0.00000 0.00000
|
|
188 13F+3 -0.06470 0.22807 0.11826 -0.17509 0.13831
|
|
189 13F-3 -0.08211 -0.22807 -0.13831 -0.17509 -0.11826
|
|
190 14F 0 -0.08334 -0.03109 0.00751 0.00000 0.00751
|
|
191 14F+1 -0.12844 -0.02637 -0.08328 0.09894 -0.10814
|
|
192 14F-1 0.01904 -0.02637 -0.10814 -0.09894 -0.08328
|
|
193 14F+2 0.09791 0.00000 0.13097 -0.10535 -0.13097
|
|
194 14F-2 -0.07979 0.07979 0.00000 0.00000 0.00000
|
|
195 14F+3 0.00593 -0.12584 -0.06451 0.08614 -0.07426
|
|
196 14F-3 0.02458 0.12584 0.07426 0.08614 0.06451
|
|
197 15G 0 -0.14434 -0.04075 -0.13275 0.00000 -0.13275
|
|
198 15G+1 -0.08577 0.12430 0.05648 0.06007 -0.23698
|
|
199 15G-1 0.13259 0.12430 -0.23698 -0.06007 0.05648
|
|
200 15G+2 0.16554 0.00000 0.11873 -0.23747 -0.11873
|
|
201 15G-2 0.01173 0.24260 0.00507 0.00000 0.00507
|
|
202 15G+3 -0.22693 -0.05952 -0.02677 -0.01728 0.08957
|
|
203 15G-3 0.03758 0.05952 -0.08957 -0.01728 0.02677
|
|
204 15G+4 0.00315 0.21584 0.15707 0.00000 0.15707
|
|
205 15G-4 -0.13731 0.00000 -0.06230 -0.25335 0.06230
|
|
206 4 H 1S -0.05661 0.05661 0.00000 0.00000 0.00000
|
|
207 2S 0.10509 -0.10509 0.00000 0.00000 0.00000
|
|
208 3S -0.40199 0.40199 0.00000 0.00000 0.00000
|
|
209 4S -0.14004 0.14004 0.00000 0.00000 0.00000
|
|
210 5S -0.03529 0.03529 0.00000 0.00000 0.00000
|
|
211 6PX -0.00635 0.00635 0.00000 0.01510 0.01510
|
|
212 6PY -0.01195 -0.00635 0.01510 0.01510 0.00000
|
|
213 6PZ -0.00635 -0.01195 0.01510 0.00000 -0.01510
|
|
214 7PX -0.01719 0.01719 0.00000 0.02624 0.02624
|
|
215 7PY -0.03870 -0.01719 0.02624 0.02624 0.00000
|
|
216 7PZ -0.01719 -0.03870 0.02624 0.00000 -0.02624
|
|
217 8PX 0.00722 -0.00722 0.00000 -0.12418 -0.12418
|
|
218 8PY 0.24361 0.00722 -0.12418 -0.12418 0.00000
|
|
219 8PZ 0.00722 0.24361 -0.12418 0.00000 0.12418
|
|
220 9PX 0.09063 -0.09063 0.00000 -0.13713 -0.13713
|
|
221 9PY 0.22901 0.09063 -0.13713 -0.13713 0.00000
|
|
222 9PZ 0.09063 0.22901 -0.13713 0.00000 0.13713
|
|
223 10D 0 0.01011 0.02023 0.06446 0.00000 -0.06446
|
|
224 10D+1 -0.04752 -0.02967 0.06194 0.06194 0.00000
|
|
225 10D-1 -0.02967 0.02967 0.00000 0.06194 0.06194
|
|
226 10D+2 0.01752 0.00000 0.03722 0.07443 0.03722
|
|
227 10D-2 -0.02967 -0.04752 0.06194 0.00000 -0.06194
|
|
228 11D 0 -0.00393 -0.00785 -0.03034 0.00000 0.03034
|
|
229 11D+1 0.01258 0.02281 -0.02977 -0.02977 0.00000
|
|
230 11D-1 0.02281 -0.02281 0.00000 -0.02977 -0.02977
|
|
231 11D+2 -0.00680 0.00000 -0.01752 -0.03504 -0.01752
|
|
232 11D-2 0.02281 0.01258 -0.02977 0.00000 0.02977
|
|
233 12D 0 0.08671 0.17342 -0.09364 0.00000 0.09364
|
|
234 12D+1 0.14349 0.05897 -0.09169 -0.09169 0.00000
|
|
235 12D-1 0.05897 -0.05897 0.00000 -0.09169 -0.09169
|
|
236 12D+2 0.15018 0.00000 -0.05406 -0.10812 -0.05406
|
|
237 12D-2 0.05897 0.14349 -0.09169 0.00000 0.09169
|
|
238 13F 0 0.18517 0.10386 0.02326 0.00000 -0.02326
|
|
239 13F+1 -0.21885 0.00794 0.15267 0.18806 -0.21654
|
|
240 13F-1 -0.06360 -0.00794 -0.21654 0.18806 0.15267
|
|
241 13F+2 -0.13339 0.00000 0.25589 0.19312 0.25589
|
|
242 13F-2 -0.17998 0.17998 0.00000 0.00000 0.00000
|
|
243 13F+3 0.06470 -0.22807 0.11826 0.17509 -0.13831
|
|
244 13F-3 -0.08211 -0.22807 0.13831 -0.17509 -0.11826
|
|
245 14F 0 -0.08334 -0.03109 -0.00751 0.00000 0.00751
|
|
246 14F+1 0.12844 0.02637 -0.08328 -0.09894 0.10814
|
|
247 14F-1 0.01904 -0.02637 0.10814 -0.09894 -0.08328
|
|
248 14F+2 0.09791 0.00000 -0.13097 -0.10535 -0.13097
|
|
249 14F-2 0.07979 -0.07979 0.00000 0.00000 0.00000
|
|
250 14F+3 -0.00593 0.12584 -0.06451 -0.08614 0.07426
|
|
251 14F-3 0.02458 0.12584 -0.07426 0.08614 0.06451
|
|
252 15G 0 0.14434 0.04075 -0.13275 0.00000 0.13275
|
|
253 15G+1 -0.08577 0.12430 -0.05648 0.06007 -0.23698
|
|
254 15G-1 -0.13259 -0.12430 -0.23698 0.06007 -0.05648
|
|
255 15G+2 -0.16554 0.00000 0.11873 0.23747 0.11873
|
|
256 15G-2 0.01173 0.24260 -0.00507 0.00000 0.00507
|
|
257 15G+3 -0.22693 -0.05952 0.02677 -0.01728 0.08957
|
|
258 15G-3 -0.03758 -0.05952 -0.08957 0.01728 -0.02677
|
|
259 15G+4 -0.00315 -0.21584 0.15707 0.00000 -0.15707
|
|
260 15G-4 -0.13731 0.00000 0.06230 -0.25335 0.06230
|
|
261 5 H 1S 0.05661 0.05661 0.00000 0.00000 0.00000
|
|
262 2S -0.10509 -0.10509 0.00000 0.00000 0.00000
|
|
263 3S 0.40199 0.40199 0.00000 0.00000 0.00000
|
|
264 4S 0.14004 0.14004 0.00000 0.00000 0.00000
|
|
265 5S 0.03529 0.03529 0.00000 0.00000 0.00000
|
|
266 6PX -0.00635 -0.00635 0.00000 -0.01510 0.01510
|
|
267 6PY -0.01195 0.00635 0.01510 -0.01510 0.00000
|
|
268 6PZ 0.00635 -0.01195 -0.01510 0.00000 0.01510
|
|
269 7PX -0.01719 -0.01719 0.00000 -0.02624 0.02624
|
|
270 7PY -0.03870 0.01719 0.02624 -0.02624 0.00000
|
|
271 7PZ 0.01719 -0.03870 -0.02624 0.00000 0.02624
|
|
272 8PX 0.00722 0.00722 0.00000 0.12418 -0.12418
|
|
273 8PY 0.24361 -0.00722 -0.12418 0.12418 0.00000
|
|
274 8PZ -0.00722 0.24361 0.12418 0.00000 -0.12418
|
|
275 9PX 0.09063 0.09063 0.00000 0.13713 -0.13713
|
|
276 9PY 0.22901 -0.09063 -0.13713 0.13713 0.00000
|
|
277 9PZ -0.09063 0.22901 0.13713 0.00000 -0.13713
|
|
278 10D 0 -0.01011 0.02023 -0.06446 0.00000 0.06446
|
|
279 10D+1 -0.04752 0.02967 0.06194 -0.06194 0.00000
|
|
280 10D-1 -0.02967 -0.02967 0.00000 -0.06194 0.06194
|
|
281 10D+2 -0.01752 0.00000 -0.03722 0.07443 -0.03722
|
|
282 10D-2 0.02967 -0.04752 -0.06194 0.00000 0.06194
|
|
283 11D 0 0.00393 -0.00785 0.03034 0.00000 -0.03034
|
|
284 11D+1 0.01258 -0.02281 -0.02977 0.02977 0.00000
|
|
285 11D-1 0.02281 0.02281 0.00000 0.02977 -0.02977
|
|
286 11D+2 0.00680 0.00000 0.01752 -0.03504 0.01752
|
|
287 11D-2 -0.02281 0.01258 0.02977 0.00000 -0.02977
|
|
288 12D 0 -0.08671 0.17342 0.09364 0.00000 -0.09364
|
|
289 12D+1 0.14349 -0.05897 -0.09169 0.09169 0.00000
|
|
290 12D-1 0.05897 0.05897 0.00000 0.09169 -0.09169
|
|
291 12D+2 -0.15018 0.00000 0.05406 -0.10812 0.05406
|
|
292 12D-2 -0.05897 0.14349 0.09169 0.00000 -0.09169
|
|
293 13F 0 -0.18517 0.10386 -0.02326 0.00000 0.02326
|
|
294 13F+1 -0.21885 -0.00794 0.15267 -0.18806 -0.21654
|
|
295 13F-1 -0.06360 0.00794 -0.21654 -0.18806 0.15267
|
|
296 13F+2 0.13339 0.00000 -0.25589 0.19312 -0.25589
|
|
297 13F-2 0.17998 0.17998 0.00000 0.00000 0.00000
|
|
298 13F+3 0.06470 0.22807 0.11826 -0.17509 -0.13831
|
|
299 13F-3 -0.08211 0.22807 0.13831 0.17509 -0.11826
|
|
300 14F 0 0.08334 -0.03109 0.00751 0.00000 -0.00751
|
|
301 14F+1 0.12844 -0.02637 -0.08328 0.09894 0.10814
|
|
302 14F-1 0.01904 0.02637 0.10814 0.09894 -0.08328
|
|
303 14F+2 -0.09791 0.00000 0.13097 -0.10535 0.13097
|
|
304 14F-2 -0.07979 -0.07979 0.00000 0.00000 0.00000
|
|
305 14F+3 -0.00593 -0.12584 -0.06451 0.08614 0.07426
|
|
306 14F-3 0.02458 -0.12584 -0.07426 -0.08614 0.06451
|
|
307 15G 0 -0.14434 0.04075 0.13275 0.00000 -0.13275
|
|
308 15G+1 -0.08577 -0.12430 -0.05648 -0.06007 -0.23698
|
|
309 15G-1 -0.13259 0.12430 -0.23698 -0.06007 -0.05648
|
|
310 15G+2 0.16554 0.00000 -0.11873 0.23747 -0.11873
|
|
311 15G-2 -0.01173 0.24260 0.00507 0.00000 -0.00507
|
|
312 15G+3 -0.22693 0.05952 0.02677 0.01728 0.08957
|
|
313 15G-3 -0.03758 0.05952 -0.08957 -0.01728 -0.02677
|
|
314 15G+4 0.00315 -0.21584 -0.15707 0.00000 0.15707
|
|
315 15G-4 0.13731 0.00000 -0.06230 -0.25335 -0.06230
|
|
241 242 243 244 245
|
|
(E)--V (E)--V (E)--V (E)--V (T2)--V
|
|
Eigenvalues -- 12.77281 12.77281 12.81843 12.81843 12.86576
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.08390
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 -0.24490
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.85656
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 2.18351
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.55614
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 -0.13744
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 -0.04154 0.11689 -0.09442 0.07211 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 -0.04353
|
|
29 14D+2 0.11689 0.04154 0.07211 0.09442 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 -0.11414 0.32118 -0.09867 0.07536 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 1.52936
|
|
34 15D+2 0.32118 0.11414 0.07536 0.09867 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00589 -0.01658 -0.00139 0.00106 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.17637
|
|
39 16D+2 -0.01658 -0.00589 0.00106 0.00139 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.01990 -0.05599 -0.00719 0.00549 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.19319
|
|
44 17D+2 -0.05599 -0.01990 0.00549 0.00719 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.04970
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.06417
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.25711
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 -0.33192
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.14406
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.18598
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.05456 -0.15352 0.19873 -0.15178 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.02158
|
|
70 21G+2 0.23784 0.08452 0.23513 0.30787 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 -0.05709
|
|
74 21G+4 -0.06455 0.18165 -0.23514 0.17959 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.00066 0.00185 -0.08198 0.06261 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 -0.12478
|
|
79 22G+2 -0.00286 -0.00102 -0.09700 -0.12700 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.33012
|
|
83 22G+4 0.00078 -0.00219 0.09700 -0.07408 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 -0.06232
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 -0.08975 0.25254 0.02441 -0.01864 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 -0.14443
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.25254 0.08975 -0.01864 -0.02441 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00438
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05303
|
|
97 2S 0.00000 0.00000 0.00000 0.00000 0.25410
|
|
98 3S 0.00000 0.00000 0.00000 0.00000 -0.94363
|
|
99 4S 0.00000 0.00000 0.00000 0.00000 -0.46199
|
|
100 5S 0.00000 0.00000 0.00000 0.00000 0.06403
|
|
101 6PX -0.00574 0.00106 0.00516 0.00215 0.00211
|
|
102 6PY 0.00378 0.00444 -0.00072 -0.00554 0.01263
|
|
103 6PZ 0.00195 -0.00550 -0.00444 0.00339 0.01263
|
|
104 7PX 0.02214 -0.00408 0.00326 0.00136 -0.06604
|
|
105 7PY -0.01460 -0.01714 -0.00045 -0.00350 -0.05673
|
|
106 7PZ -0.00754 0.02121 -0.00281 0.00214 -0.05673
|
|
107 8PX -0.14499 0.02671 -0.02210 -0.00921 0.41215
|
|
108 8PY 0.09562 0.11221 0.00307 0.02374 0.33085
|
|
109 8PZ 0.04937 -0.13892 0.01902 -0.01453 0.33085
|
|
110 9PX -0.06284 0.01157 -0.09002 -0.03753 0.21867
|
|
111 9PY 0.04144 0.04863 0.01251 0.09673 0.20346
|
|
112 9PZ 0.02140 -0.06021 0.07751 -0.05920 0.20346
|
|
113 10D 0 -0.02554 0.07187 0.11614 -0.08870 -0.02852
|
|
114 10D+1 0.05852 0.06867 0.00503 0.03886 -0.09076
|
|
115 10D-1 -0.08873 0.01634 -0.03616 -0.01508 -0.13497
|
|
116 10D+2 0.07187 0.02554 -0.08870 -0.11614 0.04939
|
|
117 10D-2 0.03021 -0.08502 0.03114 -0.02378 -0.09076
|
|
118 11D 0 0.00567 -0.01596 -0.05530 0.04224 0.01557
|
|
119 11D+1 -0.01798 -0.02110 -0.00253 -0.01956 0.01452
|
|
120 11D-1 0.02726 -0.00502 0.01820 0.00759 0.03798
|
|
121 11D+2 -0.01596 -0.00567 0.04224 0.05530 -0.02696
|
|
122 11D-2 -0.00928 0.02612 -0.01567 0.01197 0.01452
|
|
123 12D 0 -0.03621 0.10189 -0.07682 0.05867 0.01928
|
|
124 12D+1 0.00927 0.01088 -0.00620 -0.04792 -0.14439
|
|
125 12D-1 -0.01406 0.00259 0.04460 0.01859 -0.13717
|
|
126 12D+2 0.10189 0.03621 0.05867 0.07682 -0.03339
|
|
127 12D-2 0.00479 -0.01347 -0.03840 0.02933 -0.14439
|
|
128 13F 0 -0.00611 0.01720 -0.25051 0.19133 -0.11374
|
|
129 13F+1 -0.04802 -0.19902 -0.18934 -0.04748 0.07545
|
|
130 13F-1 0.16284 -0.12408 -0.00403 0.19516 0.16317
|
|
131 13F+2 -0.24365 -0.08659 0.02229 0.02918 -0.11829
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00000 0.35835
|
|
133 13F+3 -0.01449 -0.15834 0.22136 0.11664 -0.09741
|
|
134 13F-3 -0.11116 0.11368 0.05427 0.24426 0.01748
|
|
135 14F 0 0.00877 -0.02469 0.13225 -0.10100 0.02612
|
|
136 14F+1 0.02949 0.07154 0.09573 0.03520 -0.02020
|
|
137 14F-1 -0.06802 0.03688 -0.00876 -0.10162 -0.05496
|
|
138 14F+2 0.09022 0.03206 -0.00334 -0.00437 0.04928
|
|
139 14F-2 0.00000 0.00000 0.00000 0.00000 -0.12577
|
|
140 14F+3 -0.00975 0.06141 -0.12013 -0.05373 0.02608
|
|
141 14F-3 0.03119 -0.05380 -0.02022 -0.13004 0.00953
|
|
142 15G 0 0.08547 -0.24051 0.06594 -0.05037 0.19770
|
|
143 15G+1 -0.07469 0.06944 0.25698 -0.00405 -0.03441
|
|
144 15G-1 0.01412 0.10100 0.07154 -0.24685 0.00366
|
|
145 15G+2 0.37259 0.13241 0.07803 0.10216 -0.04719
|
|
146 15G-2 -0.00418 0.01176 -0.06507 0.04970 -0.05615
|
|
147 15G+3 0.03689 -0.01609 -0.08590 0.08834 0.07304
|
|
148 15G-3 0.01846 0.03576 0.10783 -0.05962 -0.00968
|
|
149 15G+4 -0.10113 0.28457 -0.07803 0.05959 0.20276
|
|
150 15G-4 0.10263 0.03647 -0.16571 -0.21696 0.05801
|
|
151 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.05303
|
|
152 2S 0.00000 0.00000 0.00000 0.00000 -0.25410
|
|
153 3S 0.00000 0.00000 0.00000 0.00000 0.94363
|
|
154 4S 0.00000 0.00000 0.00000 0.00000 0.46199
|
|
155 5S 0.00000 0.00000 0.00000 0.00000 -0.06403
|
|
156 6PX 0.00574 -0.00106 -0.00516 -0.00215 0.00211
|
|
157 6PY -0.00378 -0.00444 0.00072 0.00554 0.01263
|
|
158 6PZ 0.00195 -0.00550 -0.00444 0.00339 -0.01263
|
|
159 7PX -0.02214 0.00408 -0.00326 -0.00136 -0.06604
|
|
160 7PY 0.01460 0.01714 0.00045 0.00350 -0.05673
|
|
161 7PZ -0.00754 0.02121 -0.00281 0.00214 0.05673
|
|
162 8PX 0.14499 -0.02671 0.02210 0.00921 0.41215
|
|
163 8PY -0.09562 -0.11221 -0.00307 -0.02374 0.33085
|
|
164 8PZ 0.04937 -0.13892 0.01902 -0.01453 -0.33085
|
|
165 9PX 0.06284 -0.01157 0.09002 0.03753 0.21867
|
|
166 9PY -0.04144 -0.04863 -0.01251 -0.09673 0.20346
|
|
167 9PZ 0.02140 -0.06021 0.07751 -0.05920 -0.20346
|
|
168 10D 0 -0.02554 0.07187 0.11614 -0.08870 0.02852
|
|
169 10D+1 -0.05852 -0.06867 -0.00503 -0.03886 -0.09076
|
|
170 10D-1 0.08873 -0.01634 0.03616 0.01508 -0.13497
|
|
171 10D+2 0.07187 0.02554 -0.08870 -0.11614 -0.04939
|
|
172 10D-2 0.03021 -0.08502 0.03114 -0.02378 0.09076
|
|
173 11D 0 0.00567 -0.01596 -0.05530 0.04224 -0.01557
|
|
174 11D+1 0.01798 0.02110 0.00253 0.01956 0.01452
|
|
175 11D-1 -0.02726 0.00502 -0.01820 -0.00759 0.03798
|
|
176 11D+2 -0.01596 -0.00567 0.04224 0.05530 0.02696
|
|
177 11D-2 -0.00928 0.02612 -0.01567 0.01197 -0.01452
|
|
178 12D 0 -0.03621 0.10189 -0.07682 0.05867 -0.01928
|
|
179 12D+1 -0.00927 -0.01088 0.00620 0.04792 -0.14439
|
|
180 12D-1 0.01406 -0.00259 -0.04460 -0.01859 -0.13717
|
|
181 12D+2 0.10189 0.03621 0.05867 0.07682 0.03339
|
|
182 12D-2 0.00479 -0.01347 -0.03840 0.02933 0.14439
|
|
183 13F 0 -0.00611 0.01720 -0.25051 0.19133 0.11374
|
|
184 13F+1 0.04802 0.19902 0.18934 0.04748 0.07545
|
|
185 13F-1 -0.16284 0.12408 0.00403 -0.19516 0.16317
|
|
186 13F+2 -0.24365 -0.08659 0.02229 0.02918 0.11829
|
|
187 13F-2 0.00000 0.00000 0.00000 0.00000 -0.35835
|
|
188 13F+3 0.01449 0.15834 -0.22136 -0.11664 -0.09741
|
|
189 13F-3 0.11116 -0.11368 -0.05427 -0.24426 0.01748
|
|
190 14F 0 0.00877 -0.02469 0.13225 -0.10100 -0.02612
|
|
191 14F+1 -0.02949 -0.07154 -0.09573 -0.03520 -0.02020
|
|
192 14F-1 0.06802 -0.03688 0.00876 0.10162 -0.05496
|
|
193 14F+2 0.09022 0.03206 -0.00334 -0.00437 -0.04928
|
|
194 14F-2 0.00000 0.00000 0.00000 0.00000 0.12577
|
|
195 14F+3 0.00975 -0.06141 0.12013 0.05373 0.02608
|
|
196 14F-3 -0.03119 0.05380 0.02022 0.13004 0.00953
|
|
197 15G 0 0.08547 -0.24051 0.06594 -0.05037 -0.19770
|
|
198 15G+1 0.07469 -0.06944 -0.25698 0.00405 -0.03441
|
|
199 15G-1 -0.01412 -0.10100 -0.07154 0.24685 0.00366
|
|
200 15G+2 0.37259 0.13241 0.07803 0.10216 0.04719
|
|
201 15G-2 -0.00418 0.01176 -0.06507 0.04970 0.05615
|
|
202 15G+3 -0.03689 0.01609 0.08590 -0.08834 0.07304
|
|
203 15G-3 -0.01846 -0.03576 -0.10783 0.05962 -0.00968
|
|
204 15G+4 -0.10113 0.28457 -0.07803 0.05959 -0.20276
|
|
205 15G-4 0.10263 0.03647 -0.16571 -0.21696 -0.05801
|
|
206 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.05303
|
|
207 2S 0.00000 0.00000 0.00000 0.00000 -0.25410
|
|
208 3S 0.00000 0.00000 0.00000 0.00000 0.94363
|
|
209 4S 0.00000 0.00000 0.00000 0.00000 0.46199
|
|
210 5S 0.00000 0.00000 0.00000 0.00000 -0.06403
|
|
211 6PX 0.00574 -0.00106 -0.00516 -0.00215 0.00211
|
|
212 6PY 0.00378 0.00444 -0.00072 -0.00554 -0.01263
|
|
213 6PZ -0.00195 0.00550 0.00444 -0.00339 0.01263
|
|
214 7PX -0.02214 0.00408 -0.00326 -0.00136 -0.06604
|
|
215 7PY -0.01460 -0.01714 -0.00045 -0.00350 0.05673
|
|
216 7PZ 0.00754 -0.02121 0.00281 -0.00214 -0.05673
|
|
217 8PX 0.14499 -0.02671 0.02210 0.00921 0.41215
|
|
218 8PY 0.09562 0.11221 0.00307 0.02374 -0.33085
|
|
219 8PZ -0.04937 0.13892 -0.01902 0.01453 0.33085
|
|
220 9PX 0.06284 -0.01157 0.09002 0.03753 0.21867
|
|
221 9PY 0.04144 0.04863 0.01251 0.09673 -0.20346
|
|
222 9PZ -0.02140 0.06021 -0.07751 0.05920 0.20346
|
|
223 10D 0 -0.02554 0.07187 0.11614 -0.08870 0.02852
|
|
224 10D+1 0.05852 0.06867 0.00503 0.03886 0.09076
|
|
225 10D-1 0.08873 -0.01634 0.03616 0.01508 -0.13497
|
|
226 10D+2 0.07187 0.02554 -0.08870 -0.11614 -0.04939
|
|
227 10D-2 -0.03021 0.08502 -0.03114 0.02378 -0.09076
|
|
228 11D 0 0.00567 -0.01596 -0.05530 0.04224 -0.01557
|
|
229 11D+1 -0.01798 -0.02110 -0.00253 -0.01956 -0.01452
|
|
230 11D-1 -0.02726 0.00502 -0.01820 -0.00759 0.03798
|
|
231 11D+2 -0.01596 -0.00567 0.04224 0.05530 0.02696
|
|
232 11D-2 0.00928 -0.02612 0.01567 -0.01197 0.01452
|
|
233 12D 0 -0.03621 0.10189 -0.07682 0.05867 -0.01928
|
|
234 12D+1 0.00927 0.01088 -0.00620 -0.04792 0.14439
|
|
235 12D-1 0.01406 -0.00259 -0.04460 -0.01859 -0.13717
|
|
236 12D+2 0.10189 0.03621 0.05867 0.07682 0.03339
|
|
237 12D-2 -0.00479 0.01347 0.03840 -0.02933 -0.14439
|
|
238 13F 0 0.00611 -0.01720 0.25051 -0.19133 -0.11374
|
|
239 13F+1 0.04802 0.19902 0.18934 0.04748 0.07545
|
|
240 13F-1 0.16284 -0.12408 -0.00403 0.19516 -0.16317
|
|
241 13F+2 0.24365 0.08659 -0.02229 -0.02918 -0.11829
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 -0.35835
|
|
243 13F+3 0.01449 0.15834 -0.22136 -0.11664 -0.09741
|
|
244 13F-3 -0.11116 0.11368 0.05427 0.24426 -0.01748
|
|
245 14F 0 -0.00877 0.02469 -0.13225 0.10100 0.02612
|
|
246 14F+1 -0.02949 -0.07154 -0.09573 -0.03520 -0.02020
|
|
247 14F-1 -0.06802 0.03688 -0.00876 -0.10162 0.05496
|
|
248 14F+2 -0.09022 -0.03206 0.00334 0.00437 0.04928
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.12577
|
|
250 14F+3 0.00975 -0.06141 0.12013 0.05373 0.02608
|
|
251 14F-3 0.03119 -0.05380 -0.02022 -0.13004 -0.00953
|
|
252 15G 0 0.08547 -0.24051 0.06594 -0.05037 -0.19770
|
|
253 15G+1 -0.07469 0.06944 0.25698 -0.00405 0.03441
|
|
254 15G-1 -0.01412 -0.10100 -0.07154 0.24685 0.00366
|
|
255 15G+2 0.37259 0.13241 0.07803 0.10216 0.04719
|
|
256 15G-2 0.00418 -0.01176 0.06507 -0.04970 -0.05615
|
|
257 15G+3 0.03689 -0.01609 -0.08590 0.08834 -0.07304
|
|
258 15G-3 -0.01846 -0.03576 -0.10783 0.05962 -0.00968
|
|
259 15G+4 -0.10113 0.28457 -0.07803 0.05959 -0.20276
|
|
260 15G-4 -0.10263 -0.03647 0.16571 0.21696 0.05801
|
|
261 5 H 1S 0.00000 0.00000 0.00000 0.00000 -0.05303
|
|
262 2S 0.00000 0.00000 0.00000 0.00000 0.25410
|
|
263 3S 0.00000 0.00000 0.00000 0.00000 -0.94363
|
|
264 4S 0.00000 0.00000 0.00000 0.00000 -0.46199
|
|
265 5S 0.00000 0.00000 0.00000 0.00000 0.06403
|
|
266 6PX -0.00574 0.00106 0.00516 0.00215 0.00211
|
|
267 6PY -0.00378 -0.00444 0.00072 0.00554 -0.01263
|
|
268 6PZ -0.00195 0.00550 0.00444 -0.00339 -0.01263
|
|
269 7PX 0.02214 -0.00408 0.00326 0.00136 -0.06604
|
|
270 7PY 0.01460 0.01714 0.00045 0.00350 0.05673
|
|
271 7PZ 0.00754 -0.02121 0.00281 -0.00214 0.05673
|
|
272 8PX -0.14499 0.02671 -0.02210 -0.00921 0.41215
|
|
273 8PY -0.09562 -0.11221 -0.00307 -0.02374 -0.33085
|
|
274 8PZ -0.04937 0.13892 -0.01902 0.01453 -0.33085
|
|
275 9PX -0.06284 0.01157 -0.09002 -0.03753 0.21867
|
|
276 9PY -0.04144 -0.04863 -0.01251 -0.09673 -0.20346
|
|
277 9PZ -0.02140 0.06021 -0.07751 0.05920 -0.20346
|
|
278 10D 0 -0.02554 0.07187 0.11614 -0.08870 -0.02852
|
|
279 10D+1 -0.05852 -0.06867 -0.00503 -0.03886 0.09076
|
|
280 10D-1 -0.08873 0.01634 -0.03616 -0.01508 -0.13497
|
|
281 10D+2 0.07187 0.02554 -0.08870 -0.11614 0.04939
|
|
282 10D-2 -0.03021 0.08502 -0.03114 0.02378 0.09076
|
|
283 11D 0 0.00567 -0.01596 -0.05530 0.04224 0.01557
|
|
284 11D+1 0.01798 0.02110 0.00253 0.01956 -0.01452
|
|
285 11D-1 0.02726 -0.00502 0.01820 0.00759 0.03798
|
|
286 11D+2 -0.01596 -0.00567 0.04224 0.05530 -0.02696
|
|
287 11D-2 0.00928 -0.02612 0.01567 -0.01197 -0.01452
|
|
288 12D 0 -0.03621 0.10189 -0.07682 0.05867 0.01928
|
|
289 12D+1 -0.00927 -0.01088 0.00620 0.04792 0.14439
|
|
290 12D-1 -0.01406 0.00259 0.04460 0.01859 -0.13717
|
|
291 12D+2 0.10189 0.03621 0.05867 0.07682 -0.03339
|
|
292 12D-2 -0.00479 0.01347 0.03840 -0.02933 0.14439
|
|
293 13F 0 0.00611 -0.01720 0.25051 -0.19133 0.11374
|
|
294 13F+1 -0.04802 -0.19902 -0.18934 -0.04748 0.07545
|
|
295 13F-1 -0.16284 0.12408 0.00403 -0.19516 -0.16317
|
|
296 13F+2 0.24365 0.08659 -0.02229 -0.02918 0.11829
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00000 0.35835
|
|
298 13F+3 -0.01449 -0.15834 0.22136 0.11664 -0.09741
|
|
299 13F-3 0.11116 -0.11368 -0.05427 -0.24426 -0.01748
|
|
300 14F 0 -0.00877 0.02469 -0.13225 0.10100 -0.02612
|
|
301 14F+1 0.02949 0.07154 0.09573 0.03520 -0.02020
|
|
302 14F-1 0.06802 -0.03688 0.00876 0.10162 0.05496
|
|
303 14F+2 -0.09022 -0.03206 0.00334 0.00437 -0.04928
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000 -0.12577
|
|
305 14F+3 -0.00975 0.06141 -0.12013 -0.05373 0.02608
|
|
306 14F-3 -0.03119 0.05380 0.02022 0.13004 -0.00953
|
|
307 15G 0 0.08547 -0.24051 0.06594 -0.05037 0.19770
|
|
308 15G+1 0.07469 -0.06944 -0.25698 0.00405 0.03441
|
|
309 15G-1 0.01412 0.10100 0.07154 -0.24685 0.00366
|
|
310 15G+2 0.37259 0.13241 0.07803 0.10216 -0.04719
|
|
311 15G-2 0.00418 -0.01176 0.06507 -0.04970 0.05615
|
|
312 15G+3 -0.03689 0.01609 0.08590 -0.08834 -0.07304
|
|
313 15G-3 0.01846 0.03576 0.10783 -0.05962 -0.00968
|
|
314 15G+4 -0.10113 0.28457 -0.07803 0.05959 0.20276
|
|
315 15G-4 -0.10263 -0.03647 0.16571 0.21696 -0.05801
|
|
246 247 248 249 250
|
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 12.86576 12.86576 12.90738 12.98375 12.98375
|
|
1 1 Si 1S 0.00000 0.00000 -0.02422 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.02781 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.46013 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.29093 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.19293 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 5.89436 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 -0.58001 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.08079
|
|
9 8PY -0.08390 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 -0.08390 0.00000 0.08079 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.08791
|
|
12 9PY -0.24490 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 -0.24490 0.00000 0.08791 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.14173
|
|
15 10PY -0.85656 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 -0.85656 0.00000 -0.14173 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.50752
|
|
18 11PY 2.18351 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 2.18351 0.00000 0.50752 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.64716
|
|
21 12PY 0.55614 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.55614 0.00000 0.64716 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 -0.04808
|
|
24 13PY -0.13744 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 -0.13744 0.00000 -0.04808 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 -0.04353 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.24345
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 -0.04353 0.00000 0.24345 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 1.52936 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.32946
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 1.52936 0.00000 0.32946 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.17637 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.06539
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.17637 0.00000 0.06539 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 -0.19319 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.05018
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 -0.19319 0.00000 -0.05018 0.00000
|
|
46 18F 0 0.00000 0.08117 0.00000 -0.12327 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.07549
|
|
48 18F-1 -0.04970 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.20302 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 -0.09746
|
|
52 18F-3 -0.06417 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 -0.41985 0.00000 0.09147 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.05601
|
|
55 19F-1 0.25711 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.46321 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.07231
|
|
59 19F-3 0.33192 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 -0.23525 0.00000 -0.05309 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.03251
|
|
62 20F-1 0.14406 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.36088 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 -0.04197
|
|
66 20F-3 0.18598 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00285 0.00000 0.00000
|
|
68 21G+1 0.02158 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00762
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 -0.06103 0.00000 -0.02155 0.00000
|
|
72 21G+3 0.05709 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 -0.02016
|
|
74 21G+4 0.00000 0.00000 0.00241 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 -0.23535 0.00000 0.00000
|
|
77 22G+1 -0.12478 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 -0.04901
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.35292 0.00000 0.13862 0.00000
|
|
81 22G+3 -0.33012 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.12966
|
|
83 22G+4 0.00000 0.00000 -0.19891 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.04842 0.00000 -0.22988 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 -0.10161
|
|
87 23H-1 -0.06232 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.13366
|
|
91 23H-3 0.14443 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 -0.14973 0.00000 0.01690 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 -0.15794
|
|
95 23H-5 0.00438 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S -0.05303 -0.05303 0.11487 -0.04188 -0.04188
|
|
97 2S 0.25410 0.25410 -0.03663 0.10638 0.10638
|
|
98 3S -0.94363 -0.94363 -0.43566 -0.19815 -0.19815
|
|
99 4S -0.46199 -0.46199 -1.52694 -0.46049 -0.46049
|
|
100 5S 0.06403 0.06403 0.21410 0.02701 0.02701
|
|
101 6PX 0.01263 0.01263 0.01772 0.01000 -0.00799
|
|
102 6PY 0.00211 0.01263 0.01772 0.01000 0.01000
|
|
103 6PZ 0.01263 0.00211 0.01772 -0.00799 0.01000
|
|
104 7PX -0.05673 -0.05673 -0.04420 -0.02132 -0.00010
|
|
105 7PY -0.06604 -0.05673 -0.04420 -0.02132 -0.02132
|
|
106 7PZ -0.05673 -0.06604 -0.04420 -0.00010 -0.02132
|
|
107 8PX 0.33085 0.33085 0.22596 0.11231 -0.01089
|
|
108 8PY 0.41215 0.33085 0.22596 0.11231 0.11231
|
|
109 8PZ 0.33085 0.41215 0.22596 -0.01089 0.11231
|
|
110 9PX 0.20346 0.20346 0.38899 0.08385 0.14517
|
|
111 9PY 0.21867 0.20346 0.38899 0.08385 0.08385
|
|
112 9PZ 0.20346 0.21867 0.38899 0.14517 0.08385
|
|
113 10D 0 -0.02852 0.05703 0.00000 0.16304 -0.08152
|
|
114 10D+1 -0.13497 -0.09076 -0.11180 -0.01855 -0.01855
|
|
115 10D-1 -0.09076 -0.09076 -0.11180 -0.01855 -0.08421
|
|
116 10D+2 -0.04939 0.00000 0.00000 0.00000 0.14119
|
|
117 10D-2 -0.09076 -0.13497 -0.11180 -0.08421 -0.01855
|
|
118 11D 0 0.01557 -0.03113 0.00000 -0.07255 0.03628
|
|
119 11D+1 0.03798 0.01452 0.03842 0.00885 0.00885
|
|
120 11D-1 0.01452 0.01452 0.03842 0.00885 0.02844
|
|
121 11D+2 0.02696 0.00000 0.00000 0.00000 -0.06283
|
|
122 11D-2 0.01452 0.03798 0.03842 0.02844 0.00885
|
|
123 12D 0 0.01928 -0.03856 0.00000 0.02432 -0.01216
|
|
124 12D+1 -0.13717 -0.14439 -0.11872 -0.02544 -0.02544
|
|
125 12D-1 -0.14439 -0.14439 -0.11872 -0.02544 -0.06601
|
|
126 12D+2 0.03339 0.00000 0.00000 0.00000 0.02106
|
|
127 12D-2 -0.14439 -0.13717 -0.11872 -0.06601 -0.02544
|
|
128 13F 0 -0.11374 -0.12321 -0.18645 -0.36943 -0.05719
|
|
129 13F+1 0.16317 -0.02386 0.11418 -0.03006 0.22623
|
|
130 13F-1 0.07545 -0.02386 0.11418 -0.03006 0.10010
|
|
131 13F+2 0.11829 0.00000 0.00000 0.00000 -0.08232
|
|
132 13F-2 0.35835 0.35835 0.26229 -0.05724 -0.05724
|
|
133 13F+3 -0.01748 -0.16236 -0.14740 -0.09562 -0.29206
|
|
134 13F-3 0.09741 0.16236 0.14740 0.09562 -0.00520
|
|
135 14F 0 0.02612 0.03299 0.07080 0.18327 0.03228
|
|
136 14F+1 -0.05496 0.02297 -0.04336 -0.00478 -0.11223
|
|
137 14F-1 -0.02020 0.02297 -0.04336 -0.00478 -0.03475
|
|
138 14F+2 -0.04928 0.00000 0.00000 0.00000 0.01896
|
|
139 14F-2 -0.12577 -0.12577 -0.08536 0.05662 0.05662
|
|
140 14F+3 -0.00953 0.05083 0.05597 0.03713 0.14489
|
|
141 14F-3 -0.02608 -0.05083 -0.05597 -0.03713 -0.01391
|
|
142 15G 0 0.19770 0.25046 -0.02802 -0.21035 -0.18429
|
|
143 15G+1 0.00366 0.07411 0.06793 0.06048 0.06621
|
|
144 15G-1 -0.03441 0.07411 0.06793 0.06048 -0.00855
|
|
145 15G+2 0.04719 0.00000 0.00000 0.00000 0.02331
|
|
146 15G-2 -0.05615 -0.01035 -0.19213 0.02418 -0.17916
|
|
147 15G+3 0.00968 0.03202 0.17973 0.16867 0.16650
|
|
148 15G-3 -0.07304 -0.03202 -0.17973 -0.16867 0.02262
|
|
149 15G+4 0.20276 0.14033 -0.02368 -0.14253 -0.17337
|
|
150 15G-4 -0.05801 0.00000 0.00000 0.00000 -0.00306
|
|
151 3 H 1S 0.05303 -0.05303 0.11487 -0.04188 0.04188
|
|
152 2S -0.25410 0.25410 -0.03663 0.10638 -0.10638
|
|
153 3S 0.94363 -0.94363 -0.43566 -0.19815 0.19815
|
|
154 4S 0.46199 -0.46199 -1.52694 -0.46049 0.46049
|
|
155 5S -0.06403 0.06403 0.21410 0.02701 -0.02701
|
|
156 6PX 0.01263 -0.01263 -0.01772 -0.01000 -0.00799
|
|
157 6PY 0.00211 -0.01263 -0.01772 -0.01000 0.01000
|
|
158 6PZ -0.01263 0.00211 0.01772 -0.00799 -0.01000
|
|
159 7PX -0.05673 0.05673 0.04420 0.02132 -0.00010
|
|
160 7PY -0.06604 0.05673 0.04420 0.02132 -0.02132
|
|
161 7PZ 0.05673 -0.06604 -0.04420 -0.00010 0.02132
|
|
162 8PX 0.33085 -0.33085 -0.22596 -0.11231 -0.01089
|
|
163 8PY 0.41215 -0.33085 -0.22596 -0.11231 0.11231
|
|
164 8PZ -0.33085 0.41215 0.22596 -0.01089 -0.11231
|
|
165 9PX 0.20346 -0.20346 -0.38899 -0.08385 0.14517
|
|
166 9PY 0.21867 -0.20346 -0.38899 -0.08385 0.08385
|
|
167 9PZ -0.20346 0.21867 0.38899 0.14517 -0.08385
|
|
168 10D 0 0.02852 0.05703 0.00000 0.16304 0.08152
|
|
169 10D+1 -0.13497 0.09076 0.11180 0.01855 -0.01855
|
|
170 10D-1 -0.09076 0.09076 0.11180 0.01855 -0.08421
|
|
171 10D+2 0.04939 0.00000 0.00000 0.00000 -0.14119
|
|
172 10D-2 0.09076 -0.13497 -0.11180 -0.08421 0.01855
|
|
173 11D 0 -0.01557 -0.03113 0.00000 -0.07255 -0.03628
|
|
174 11D+1 0.03798 -0.01452 -0.03842 -0.00885 0.00885
|
|
175 11D-1 0.01452 -0.01452 -0.03842 -0.00885 0.02844
|
|
176 11D+2 -0.02696 0.00000 0.00000 0.00000 0.06283
|
|
177 11D-2 -0.01452 0.03798 0.03842 0.02844 -0.00885
|
|
178 12D 0 -0.01928 -0.03856 0.00000 0.02432 0.01216
|
|
179 12D+1 -0.13717 0.14439 0.11872 0.02544 -0.02544
|
|
180 12D-1 -0.14439 0.14439 0.11872 0.02544 -0.06601
|
|
181 12D+2 -0.03339 0.00000 0.00000 0.00000 -0.02106
|
|
182 12D-2 0.14439 -0.13717 -0.11872 -0.06601 0.02544
|
|
183 13F 0 0.11374 -0.12321 -0.18645 -0.36943 0.05719
|
|
184 13F+1 0.16317 0.02386 -0.11418 0.03006 0.22623
|
|
185 13F-1 0.07545 0.02386 -0.11418 0.03006 0.10010
|
|
186 13F+2 -0.11829 0.00000 0.00000 0.00000 0.08232
|
|
187 13F-2 -0.35835 0.35835 0.26229 -0.05724 0.05724
|
|
188 13F+3 -0.01748 0.16236 0.14740 0.09562 -0.29206
|
|
189 13F-3 0.09741 -0.16236 -0.14740 -0.09562 -0.00520
|
|
190 14F 0 -0.02612 0.03299 0.07080 0.18327 -0.03228
|
|
191 14F+1 -0.05496 -0.02297 0.04336 0.00478 -0.11223
|
|
192 14F-1 -0.02020 -0.02297 0.04336 0.00478 -0.03475
|
|
193 14F+2 0.04928 0.00000 0.00000 0.00000 -0.01896
|
|
194 14F-2 0.12577 -0.12577 -0.08536 0.05662 -0.05662
|
|
195 14F+3 -0.00953 -0.05083 -0.05597 -0.03713 0.14489
|
|
196 14F-3 -0.02608 0.05083 0.05597 0.03713 -0.01391
|
|
197 15G 0 -0.19770 0.25046 -0.02802 -0.21035 0.18429
|
|
198 15G+1 0.00366 -0.07411 -0.06793 -0.06048 0.06621
|
|
199 15G-1 -0.03441 -0.07411 -0.06793 -0.06048 -0.00855
|
|
200 15G+2 -0.04719 0.00000 0.00000 0.00000 -0.02331
|
|
201 15G-2 0.05615 -0.01035 -0.19213 0.02418 0.17916
|
|
202 15G+3 0.00968 -0.03202 -0.17973 -0.16867 0.16650
|
|
203 15G-3 -0.07304 0.03202 0.17973 0.16867 0.02262
|
|
204 15G+4 -0.20276 0.14033 -0.02368 -0.14253 0.17337
|
|
205 15G-4 0.05801 0.00000 0.00000 0.00000 0.00306
|
|
206 4 H 1S -0.05303 0.05303 0.11487 0.04188 0.04188
|
|
207 2S 0.25410 -0.25410 -0.03663 -0.10638 -0.10638
|
|
208 3S -0.94363 0.94363 -0.43566 0.19815 0.19815
|
|
209 4S -0.46199 0.46199 -1.52694 0.46049 0.46049
|
|
210 5S 0.06403 -0.06403 0.21410 -0.02701 -0.02701
|
|
211 6PX -0.01263 0.01263 -0.01772 0.01000 -0.00799
|
|
212 6PY 0.00211 -0.01263 0.01772 -0.01000 -0.01000
|
|
213 6PZ -0.01263 0.00211 -0.01772 -0.00799 0.01000
|
|
214 7PX 0.05673 -0.05673 0.04420 -0.02132 -0.00010
|
|
215 7PY -0.06604 0.05673 -0.04420 0.02132 0.02132
|
|
216 7PZ 0.05673 -0.06604 0.04420 -0.00010 -0.02132
|
|
217 8PX -0.33085 0.33085 -0.22596 0.11231 -0.01089
|
|
218 8PY 0.41215 -0.33085 0.22596 -0.11231 -0.11231
|
|
219 8PZ -0.33085 0.41215 -0.22596 -0.01089 0.11231
|
|
220 9PX -0.20346 0.20346 -0.38899 0.08385 0.14517
|
|
221 9PY 0.21867 -0.20346 0.38899 -0.08385 -0.08385
|
|
222 9PZ -0.20346 0.21867 -0.38899 0.14517 0.08385
|
|
223 10D 0 -0.02852 -0.05703 0.00000 -0.16304 0.08152
|
|
224 10D+1 -0.13497 0.09076 -0.11180 0.01855 0.01855
|
|
225 10D-1 0.09076 -0.09076 0.11180 -0.01855 -0.08421
|
|
226 10D+2 -0.04939 0.00000 0.00000 0.00000 -0.14119
|
|
227 10D-2 0.09076 -0.13497 0.11180 -0.08421 -0.01855
|
|
228 11D 0 0.01557 0.03113 0.00000 0.07255 -0.03628
|
|
229 11D+1 0.03798 -0.01452 0.03842 -0.00885 -0.00885
|
|
230 11D-1 -0.01452 0.01452 -0.03842 0.00885 0.02844
|
|
231 11D+2 0.02696 0.00000 0.00000 0.00000 0.06283
|
|
232 11D-2 -0.01452 0.03798 -0.03842 0.02844 0.00885
|
|
233 12D 0 0.01928 0.03856 0.00000 -0.02432 0.01216
|
|
234 12D+1 -0.13717 0.14439 -0.11872 0.02544 0.02544
|
|
235 12D-1 0.14439 -0.14439 0.11872 -0.02544 -0.06601
|
|
236 12D+2 0.03339 0.00000 0.00000 0.00000 -0.02106
|
|
237 12D-2 0.14439 -0.13717 0.11872 -0.06601 -0.02544
|
|
238 13F 0 0.11374 -0.12321 0.18645 -0.36943 -0.05719
|
|
239 13F+1 -0.16317 -0.02386 -0.11418 -0.03006 0.22623
|
|
240 13F-1 0.07545 0.02386 0.11418 0.03006 -0.10010
|
|
241 13F+2 -0.11829 0.00000 0.00000 0.00000 -0.08232
|
|
242 13F-2 0.35835 -0.35835 0.26229 0.05724 0.05724
|
|
243 13F+3 0.01748 -0.16236 0.14740 -0.09562 -0.29206
|
|
244 13F-3 0.09741 -0.16236 0.14740 -0.09562 0.00520
|
|
245 14F 0 -0.02612 0.03299 -0.07080 0.18327 0.03228
|
|
246 14F+1 0.05496 0.02297 0.04336 -0.00478 -0.11223
|
|
247 14F-1 -0.02020 -0.02297 -0.04336 0.00478 0.03475
|
|
248 14F+2 0.04928 0.00000 0.00000 0.00000 0.01896
|
|
249 14F-2 -0.12577 0.12577 -0.08536 -0.05662 -0.05662
|
|
250 14F+3 0.00953 0.05083 -0.05597 0.03713 0.14489
|
|
251 14F-3 -0.02608 0.05083 -0.05597 0.03713 0.01391
|
|
252 15G 0 0.19770 -0.25046 -0.02802 0.21035 0.18429
|
|
253 15G+1 0.00366 -0.07411 0.06793 -0.06048 -0.06621
|
|
254 15G-1 0.03441 0.07411 -0.06793 0.06048 -0.00855
|
|
255 15G+2 0.04719 0.00000 0.00000 0.00000 -0.02331
|
|
256 15G-2 0.05615 -0.01035 0.19213 0.02418 -0.17916
|
|
257 15G+3 0.00968 -0.03202 0.17973 -0.16867 -0.16650
|
|
258 15G-3 0.07304 -0.03202 0.17973 -0.16867 0.02262
|
|
259 15G+4 0.20276 -0.14033 -0.02368 0.14253 0.17337
|
|
260 15G-4 0.05801 0.00000 0.00000 0.00000 -0.00306
|
|
261 5 H 1S 0.05303 0.05303 0.11487 0.04188 -0.04188
|
|
262 2S -0.25410 -0.25410 -0.03663 -0.10638 0.10638
|
|
263 3S 0.94363 0.94363 -0.43566 0.19815 -0.19815
|
|
264 4S 0.46199 0.46199 -1.52694 0.46049 -0.46049
|
|
265 5S -0.06403 -0.06403 0.21410 -0.02701 0.02701
|
|
266 6PX -0.01263 -0.01263 0.01772 -0.01000 -0.00799
|
|
267 6PY 0.00211 0.01263 -0.01772 0.01000 -0.01000
|
|
268 6PZ 0.01263 0.00211 -0.01772 -0.00799 -0.01000
|
|
269 7PX 0.05673 0.05673 -0.04420 0.02132 -0.00010
|
|
270 7PY -0.06604 -0.05673 0.04420 -0.02132 0.02132
|
|
271 7PZ -0.05673 -0.06604 0.04420 -0.00010 0.02132
|
|
272 8PX -0.33085 -0.33085 0.22596 -0.11231 -0.01089
|
|
273 8PY 0.41215 0.33085 -0.22596 0.11231 -0.11231
|
|
274 8PZ 0.33085 0.41215 -0.22596 -0.01089 -0.11231
|
|
275 9PX -0.20346 -0.20346 0.38899 -0.08385 0.14517
|
|
276 9PY 0.21867 0.20346 -0.38899 0.08385 -0.08385
|
|
277 9PZ 0.20346 0.21867 -0.38899 0.14517 -0.08385
|
|
278 10D 0 0.02852 -0.05703 0.00000 -0.16304 -0.08152
|
|
279 10D+1 -0.13497 -0.09076 0.11180 -0.01855 0.01855
|
|
280 10D-1 0.09076 0.09076 -0.11180 0.01855 -0.08421
|
|
281 10D+2 0.04939 0.00000 0.00000 0.00000 0.14119
|
|
282 10D-2 -0.09076 -0.13497 0.11180 -0.08421 0.01855
|
|
283 11D 0 -0.01557 0.03113 0.00000 0.07255 0.03628
|
|
284 11D+1 0.03798 0.01452 -0.03842 0.00885 -0.00885
|
|
285 11D-1 -0.01452 -0.01452 0.03842 -0.00885 0.02844
|
|
286 11D+2 -0.02696 0.00000 0.00000 0.00000 -0.06283
|
|
287 11D-2 0.01452 0.03798 -0.03842 0.02844 -0.00885
|
|
288 12D 0 -0.01928 0.03856 0.00000 -0.02432 -0.01216
|
|
289 12D+1 -0.13717 -0.14439 0.11872 -0.02544 0.02544
|
|
290 12D-1 0.14439 0.14439 -0.11872 0.02544 -0.06601
|
|
291 12D+2 -0.03339 0.00000 0.00000 0.00000 0.02106
|
|
292 12D-2 -0.14439 -0.13717 0.11872 -0.06601 0.02544
|
|
293 13F 0 -0.11374 -0.12321 0.18645 -0.36943 0.05719
|
|
294 13F+1 -0.16317 0.02386 0.11418 0.03006 0.22623
|
|
295 13F-1 0.07545 -0.02386 -0.11418 -0.03006 -0.10010
|
|
296 13F+2 0.11829 0.00000 0.00000 0.00000 0.08232
|
|
297 13F-2 -0.35835 -0.35835 0.26229 0.05724 -0.05724
|
|
298 13F+3 0.01748 0.16236 -0.14740 0.09562 -0.29206
|
|
299 13F-3 0.09741 0.16236 -0.14740 0.09562 0.00520
|
|
300 14F 0 0.02612 0.03299 -0.07080 0.18327 -0.03228
|
|
301 14F+1 0.05496 -0.02297 -0.04336 0.00478 -0.11223
|
|
302 14F-1 -0.02020 0.02297 0.04336 -0.00478 0.03475
|
|
303 14F+2 -0.04928 0.00000 0.00000 0.00000 -0.01896
|
|
304 14F-2 0.12577 0.12577 -0.08536 -0.05662 0.05662
|
|
305 14F+3 0.00953 -0.05083 0.05597 -0.03713 0.14489
|
|
306 14F-3 -0.02608 -0.05083 0.05597 -0.03713 0.01391
|
|
307 15G 0 -0.19770 -0.25046 -0.02802 0.21035 -0.18429
|
|
308 15G+1 0.00366 0.07411 -0.06793 0.06048 -0.06621
|
|
309 15G-1 0.03441 -0.07411 0.06793 -0.06048 -0.00855
|
|
310 15G+2 -0.04719 0.00000 0.00000 0.00000 0.02331
|
|
311 15G-2 -0.05615 -0.01035 0.19213 0.02418 0.17916
|
|
312 15G+3 0.00968 0.03202 -0.17973 0.16867 -0.16650
|
|
313 15G-3 0.07304 0.03202 -0.17973 0.16867 0.02262
|
|
314 15G+4 -0.20276 -0.14033 -0.02368 0.14253 -0.17337
|
|
315 15G-4 -0.05801 0.00000 0.00000 0.00000 0.00306
|
|
251 252 253 254 255
|
|
(T2)--V (A1)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 12.98375 12.99546 13.01513 13.01513 13.01513
|
|
1 1 Si 1S 0.00000 0.01963 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.12149 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.14458 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.39054 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 -4.29161 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 9.46501 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 -0.26782 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.08079 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.08791 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY -0.14173 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.50752 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.64716 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY -0.04808 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.24345 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.32946 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.06539 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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|
292 12D-2 -0.02544 -0.04634 0.06961 0.00000 -0.06961
|
|
293 13F 0 -0.05719 0.17515 0.14453 0.00000 -0.14453
|
|
294 13F+1 -0.10010 0.10726 -0.12814 -0.28991 -0.11289
|
|
295 13F-1 0.22623 -0.10726 -0.11289 -0.28991 -0.12814
|
|
296 13F+2 0.08232 0.00000 -0.25475 -0.16209 -0.25475
|
|
297 13F-2 0.05724 -0.33744 0.00000 0.00000 0.00000
|
|
298 13F+3 -0.00520 -0.13847 -0.09926 -0.04174 -0.27026
|
|
299 13F-3 0.29206 -0.13847 0.27026 0.04174 0.09926
|
|
300 14F 0 0.03228 -0.11840 -0.07152 0.00000 0.07152
|
|
301 14F+1 0.03475 -0.07251 0.06628 0.16445 0.07686
|
|
302 14F-1 -0.11223 0.07251 0.07686 0.16445 0.06628
|
|
303 14F+2 -0.01896 0.00000 0.15262 0.08384 0.15262
|
|
304 14F-2 -0.05662 0.16204 0.00000 0.00000 0.00000
|
|
305 14F+3 -0.01391 0.09361 0.05134 0.03692 0.15000
|
|
306 14F-3 -0.14489 0.09361 -0.15000 -0.03692 -0.05134
|
|
307 15G 0 0.18429 -0.25419 0.02499 0.00000 -0.02499
|
|
308 15G+1 -0.00855 0.00560 0.16807 0.19533 0.18165
|
|
309 15G-1 -0.06621 -0.00560 0.18165 0.19533 0.16807
|
|
310 15G+2 0.02331 0.00000 -0.02236 0.04471 -0.02236
|
|
311 15G-2 -0.17916 -0.01583 -0.03855 0.00000 0.03855
|
|
312 15G+3 -0.02262 0.01481 -0.10473 -0.03262 -0.06866
|
|
313 15G-3 0.16650 0.01481 0.06866 0.03262 0.10473
|
|
314 15G+4 0.17337 -0.21483 -0.02957 0.00000 0.02957
|
|
315 15G-4 0.00306 0.00000 0.19424 0.19419 0.19424
|
|
256 257 258 259 260
|
|
(T2)--V (T2)--V (T2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 13.35422 13.35422 13.35422 13.44431 13.50021
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.01669 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.16679 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.01151 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.19677 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -5.80103 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 15.81859 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 -0.06181 0.00000
|
|
8 8PX -0.54044 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 -0.54044 0.00000 0.00000
|
|
10 8PZ 0.00000 -0.54044 0.00000 0.00000 0.00000
|
|
11 9PX -0.89621 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 -0.89621 0.00000 0.00000
|
|
13 9PZ 0.00000 -0.89621 0.00000 0.00000 0.00000
|
|
14 10PX -0.96601 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 -0.96601 0.00000 0.00000
|
|
16 10PZ 0.00000 -0.96601 0.00000 0.00000 0.00000
|
|
17 11PX 1.70452 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 1.70452 0.00000 0.00000
|
|
19 11PZ 0.00000 1.70452 0.00000 0.00000 0.00000
|
|
20 12PX 1.36322 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 1.36322 0.00000 0.00000
|
|
22 12PZ 0.00000 1.36322 0.00000 0.00000 0.00000
|
|
23 13PX -0.08382 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 -0.08382 0.00000 0.00000
|
|
25 13PZ 0.00000 -0.08382 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.04221
|
|
27 14D+1 0.00000 0.00000 0.17534 0.00000 0.00000
|
|
28 14D-1 0.17534 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 -0.07655
|
|
30 14D-2 0.00000 0.17534 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 -0.14678
|
|
32 15D+1 0.00000 0.00000 0.16604 0.00000 0.00000
|
|
33 15D-1 0.16604 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.26618
|
|
35 15D-2 0.00000 0.16604 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 -0.05498
|
|
37 16D+1 0.00000 0.00000 0.35068 0.00000 0.00000
|
|
38 16D-1 0.35068 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.09971
|
|
40 16D-2 0.00000 0.35068 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.04073
|
|
42 17D+1 0.00000 0.00000 -0.08689 0.00000 0.00000
|
|
43 17D-1 -0.08689 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 -0.07385
|
|
45 17D-2 0.00000 -0.08689 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.08064 0.00000 0.00000 0.00000
|
|
47 18F+1 -0.04938 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.04938 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 1.17786 0.00000
|
|
51 18F+3 0.06375 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 -0.06375 0.00000 0.00000
|
|
53 19F 0 0.00000 -0.22468 0.00000 0.00000 0.00000
|
|
54 19F+1 0.13759 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.13759 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 1.31798 0.00000
|
|
58 19F+3 -0.17763 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.17763 0.00000 0.00000
|
|
60 20F 0 0.00000 -0.17306 0.00000 0.00000 0.00000
|
|
61 20F+1 0.10598 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.10598 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 -0.40497 0.00000
|
|
65 20F+3 -0.13682 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.13682 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 -0.27463 -0.09519
|
|
68 21G+1 0.00000 0.00000 -0.18382 0.00000 0.00000
|
|
69 21G-1 -0.18382 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 -0.26743
|
|
71 21G-2 0.00000 0.51992 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 -0.48634 0.00000 0.00000
|
|
73 21G-3 0.48634 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 -0.23210 0.11263
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.09903 -0.06615
|
|
77 22G+1 0.00000 0.00000 -0.09065 0.00000 0.00000
|
|
78 22G-1 -0.09065 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 -0.18584
|
|
80 22G-2 0.00000 0.25641 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 -0.23985 0.00000 0.00000
|
|
82 22G-3 0.23985 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.08370 0.07827
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 -0.27457 0.00000 0.00000 0.00000
|
|
86 23H+1 -0.16962 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.16962 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 -0.04697
|
|
90 23H+3 0.09261 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.09261 0.00000 0.00000
|
|
92 23H+4 0.00000 -0.06406 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.08517
|
|
94 23H+5 -0.20529 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.20529 0.00000 0.00000
|
|
96 2 H 1S 0.34616 0.34616 0.34616 -0.50279 0.00000
|
|
97 2S -0.50469 -0.50469 -0.50469 0.88306 0.00000
|
|
98 3S -0.05442 -0.05442 -0.05442 -1.59425 0.00000
|
|
99 4S -0.87995 -0.87995 -0.87995 -3.27884 0.00000
|
|
100 5S 0.11548 0.11548 0.11548 0.14357 0.00000
|
|
101 6PX 0.00605 0.01635 0.01635 -0.00444 0.02091
|
|
102 6PY 0.01635 0.01635 0.00605 -0.00444 -0.01081
|
|
103 6PZ 0.01635 0.00605 0.01635 -0.00444 -0.01010
|
|
104 7PX 0.01700 -0.03750 -0.03750 0.00730 -0.00320
|
|
105 7PY -0.03750 -0.03750 0.01700 0.00730 0.00165
|
|
106 7PZ -0.03750 0.01700 -0.03750 0.00730 0.00155
|
|
107 8PX -0.01303 0.27476 0.27476 0.07625 -0.01282
|
|
108 8PY 0.27476 0.27476 -0.01303 0.07625 0.00663
|
|
109 8PZ 0.27476 -0.01303 0.27476 0.07625 0.00619
|
|
110 9PX -0.01939 0.28024 0.28024 0.77640 0.00462
|
|
111 9PY 0.28024 0.28024 -0.01939 0.77640 -0.00239
|
|
112 9PZ 0.28024 -0.01939 0.28024 0.77640 -0.00223
|
|
113 10D 0 -0.02374 0.04749 -0.02374 0.00000 -0.00759
|
|
114 10D+1 0.10601 0.10601 -0.16142 0.00967 -0.15093
|
|
115 10D-1 -0.16142 0.10601 0.10601 0.00967 0.29192
|
|
116 10D+2 0.04112 0.00000 -0.04112 0.00000 0.01377
|
|
117 10D-2 0.10601 -0.16142 0.10601 0.00967 -0.14099
|
|
118 11D 0 0.00858 -0.01717 0.00858 0.00000 0.00206
|
|
119 11D+1 -0.08544 -0.08544 0.07363 -0.01264 0.10501
|
|
120 11D-1 0.07363 -0.08544 -0.08544 -0.01264 -0.20311
|
|
121 11D+2 -0.01487 0.00000 0.01487 0.00000 -0.00373
|
|
122 11D-2 -0.08544 0.07363 -0.08544 -0.01264 0.09810
|
|
123 12D 0 -0.10342 0.20684 -0.10342 0.00000 0.02752
|
|
124 12D+1 -0.07542 -0.07542 -0.18523 0.03863 0.04651
|
|
125 12D-1 -0.18523 -0.07542 -0.07542 0.03863 -0.08996
|
|
126 12D+2 0.17913 0.00000 -0.17913 0.00000 -0.04990
|
|
127 12D-2 -0.07542 -0.18523 -0.07542 0.03863 0.04345
|
|
128 13F 0 -0.00220 0.27203 -0.00220 -0.09759 0.12666
|
|
129 13F+1 -0.16658 -0.14104 0.14373 0.05976 0.16429
|
|
130 13F-1 0.14373 -0.14104 -0.16658 0.05976 -0.24426
|
|
131 13F+2 -0.18010 0.00000 0.18010 0.00000 0.20862
|
|
132 13F-2 -0.17422 -0.17422 -0.17422 0.39005 0.00000
|
|
133 13F+3 0.21506 -0.11202 0.10855 -0.07715 -0.20446
|
|
134 13F-3 -0.10855 0.11202 -0.21506 0.07715 0.01770
|
|
135 14F 0 -0.00420 -0.22919 -0.00420 0.08982 -0.10436
|
|
136 14F+1 0.14035 0.06325 -0.05810 -0.05500 -0.13522
|
|
137 14F-1 -0.05810 0.06325 0.14035 -0.05500 0.19490
|
|
138 14F+2 0.07675 0.00000 -0.07675 0.00000 -0.16366
|
|
139 14F-2 0.16707 0.16707 0.16707 -0.30812 0.00000
|
|
140 14F+3 -0.18119 0.04368 -0.05032 0.07101 0.16857
|
|
141 14F-3 0.05032 -0.04368 0.18119 -0.07101 -0.00966
|
|
142 15G 0 -0.02319 0.09008 -0.02319 -0.06048 0.08193
|
|
143 15G+1 -0.01083 0.10842 0.04923 -0.05483 0.09364
|
|
144 15G-1 0.04923 0.10842 -0.01083 -0.05483 -0.01264
|
|
145 15G+2 -0.10131 0.00000 0.10131 0.00000 0.23017
|
|
146 15G-2 -0.13800 -0.13924 -0.13800 0.15509 -0.01451
|
|
147 15G+3 0.15163 0.10655 0.13025 -0.14507 -0.01879
|
|
148 15G-3 -0.13025 -0.10655 -0.15163 0.14507 0.02734
|
|
149 15G+4 0.05698 -0.07704 0.05698 -0.05111 -0.09694
|
|
150 15G-4 0.06374 0.00000 -0.06374 0.00000 -0.09639
|
|
151 3 H 1S -0.34616 0.34616 -0.34616 -0.50279 0.00000
|
|
152 2S 0.50469 -0.50469 0.50469 0.88306 0.00000
|
|
153 3S 0.05442 -0.05442 0.05442 -1.59425 0.00000
|
|
154 4S 0.87995 -0.87995 0.87995 -3.27884 0.00000
|
|
155 5S -0.11548 0.11548 -0.11548 0.14357 0.00000
|
|
156 6PX 0.00605 -0.01635 0.01635 0.00444 -0.02091
|
|
157 6PY 0.01635 -0.01635 0.00605 0.00444 0.01081
|
|
158 6PZ -0.01635 0.00605 -0.01635 -0.00444 -0.01010
|
|
159 7PX 0.01700 0.03750 -0.03750 -0.00730 0.00320
|
|
160 7PY -0.03750 0.03750 0.01700 -0.00730 -0.00165
|
|
161 7PZ 0.03750 0.01700 0.03750 0.00730 0.00155
|
|
162 8PX -0.01303 -0.27476 0.27476 -0.07625 0.01282
|
|
163 8PY 0.27476 -0.27476 -0.01303 -0.07625 -0.00663
|
|
164 8PZ -0.27476 -0.01303 -0.27476 0.07625 0.00619
|
|
165 9PX -0.01939 -0.28024 0.28024 -0.77640 -0.00462
|
|
166 9PY 0.28024 -0.28024 -0.01939 -0.77640 0.00239
|
|
167 9PZ -0.28024 -0.01939 -0.28024 0.77640 -0.00223
|
|
168 10D 0 0.02374 0.04749 0.02374 0.00000 -0.00759
|
|
169 10D+1 0.10601 -0.10601 -0.16142 -0.00967 0.15093
|
|
170 10D-1 -0.16142 -0.10601 0.10601 -0.00967 -0.29192
|
|
171 10D+2 -0.04112 0.00000 0.04112 0.00000 0.01377
|
|
172 10D-2 -0.10601 -0.16142 -0.10601 0.00967 -0.14099
|
|
173 11D 0 -0.00858 -0.01717 -0.00858 0.00000 0.00206
|
|
174 11D+1 -0.08544 0.08544 0.07363 0.01264 -0.10501
|
|
175 11D-1 0.07363 0.08544 -0.08544 0.01264 0.20311
|
|
176 11D+2 0.01487 0.00000 -0.01487 0.00000 -0.00373
|
|
177 11D-2 0.08544 0.07363 0.08544 -0.01264 0.09810
|
|
178 12D 0 0.10342 0.20684 0.10342 0.00000 0.02752
|
|
179 12D+1 -0.07542 0.07542 -0.18523 -0.03863 -0.04651
|
|
180 12D-1 -0.18523 0.07542 -0.07542 -0.03863 0.08996
|
|
181 12D+2 -0.17913 0.00000 0.17913 0.00000 -0.04990
|
|
182 12D-2 0.07542 -0.18523 0.07542 0.03863 0.04345
|
|
183 13F 0 0.00220 0.27203 0.00220 -0.09759 0.12666
|
|
184 13F+1 -0.16658 0.14104 0.14373 -0.05976 -0.16429
|
|
185 13F-1 0.14373 0.14104 -0.16658 -0.05976 0.24426
|
|
186 13F+2 0.18010 0.00000 -0.18010 0.00000 0.20862
|
|
187 13F-2 0.17422 -0.17422 0.17422 0.39005 0.00000
|
|
188 13F+3 0.21506 0.11202 0.10855 0.07715 0.20446
|
|
189 13F-3 -0.10855 -0.11202 -0.21506 -0.07715 -0.01770
|
|
190 14F 0 0.00420 -0.22919 0.00420 0.08982 -0.10436
|
|
191 14F+1 0.14035 -0.06325 -0.05810 0.05500 0.13522
|
|
192 14F-1 -0.05810 -0.06325 0.14035 0.05500 -0.19490
|
|
193 14F+2 -0.07675 0.00000 0.07675 0.00000 -0.16366
|
|
194 14F-2 -0.16707 0.16707 -0.16707 -0.30812 0.00000
|
|
195 14F+3 -0.18119 -0.04368 -0.05032 -0.07101 -0.16857
|
|
196 14F-3 0.05032 0.04368 0.18119 0.07101 0.00966
|
|
197 15G 0 0.02319 0.09008 0.02319 -0.06048 0.08193
|
|
198 15G+1 -0.01083 -0.10842 0.04923 0.05483 -0.09364
|
|
199 15G-1 0.04923 -0.10842 -0.01083 0.05483 0.01264
|
|
200 15G+2 0.10131 0.00000 -0.10131 0.00000 0.23017
|
|
201 15G-2 0.13800 -0.13924 0.13800 0.15509 -0.01451
|
|
202 15G+3 0.15163 -0.10655 0.13025 0.14507 0.01879
|
|
203 15G-3 -0.13025 0.10655 -0.15163 -0.14507 -0.02734
|
|
204 15G+4 -0.05698 -0.07704 -0.05698 -0.05111 -0.09694
|
|
205 15G-4 -0.06374 0.00000 0.06374 0.00000 -0.09639
|
|
206 4 H 1S -0.34616 -0.34616 0.34616 -0.50279 0.00000
|
|
207 2S 0.50469 0.50469 -0.50469 0.88306 0.00000
|
|
208 3S 0.05442 0.05442 -0.05442 -1.59425 0.00000
|
|
209 4S 0.87995 0.87995 -0.87995 -3.27884 0.00000
|
|
210 5S -0.11548 -0.11548 0.11548 0.14357 0.00000
|
|
211 6PX 0.00605 0.01635 -0.01635 0.00444 -0.02091
|
|
212 6PY -0.01635 -0.01635 0.00605 -0.00444 -0.01081
|
|
213 6PZ 0.01635 0.00605 -0.01635 0.00444 0.01010
|
|
214 7PX 0.01700 -0.03750 0.03750 -0.00730 0.00320
|
|
215 7PY 0.03750 0.03750 0.01700 0.00730 0.00165
|
|
216 7PZ -0.03750 0.01700 0.03750 -0.00730 -0.00155
|
|
217 8PX -0.01303 0.27476 -0.27476 -0.07625 0.01282
|
|
218 8PY -0.27476 -0.27476 -0.01303 0.07625 0.00663
|
|
219 8PZ 0.27476 -0.01303 -0.27476 -0.07625 -0.00619
|
|
220 9PX -0.01939 0.28024 -0.28024 -0.77640 -0.00462
|
|
221 9PY -0.28024 -0.28024 -0.01939 0.77640 -0.00239
|
|
222 9PZ 0.28024 -0.01939 -0.28024 -0.77640 0.00223
|
|
223 10D 0 0.02374 -0.04749 -0.02374 0.00000 -0.00759
|
|
224 10D+1 -0.10601 -0.10601 -0.16142 0.00967 -0.15093
|
|
225 10D-1 -0.16142 0.10601 -0.10601 -0.00967 -0.29192
|
|
226 10D+2 -0.04112 0.00000 -0.04112 0.00000 0.01377
|
|
227 10D-2 0.10601 -0.16142 -0.10601 -0.00967 0.14099
|
|
228 11D 0 -0.00858 0.01717 0.00858 0.00000 0.00206
|
|
229 11D+1 0.08544 0.08544 0.07363 -0.01264 0.10501
|
|
230 11D-1 0.07363 -0.08544 0.08544 0.01264 0.20311
|
|
231 11D+2 0.01487 0.00000 0.01487 0.00000 -0.00373
|
|
232 11D-2 -0.08544 0.07363 0.08544 0.01264 -0.09810
|
|
233 12D 0 0.10342 -0.20684 -0.10342 0.00000 0.02752
|
|
234 12D+1 0.07542 0.07542 -0.18523 0.03863 0.04651
|
|
235 12D-1 -0.18523 -0.07542 0.07542 -0.03863 0.08996
|
|
236 12D+2 -0.17913 0.00000 -0.17913 0.00000 -0.04990
|
|
237 12D-2 -0.07542 -0.18523 0.07542 -0.03863 -0.04345
|
|
238 13F 0 -0.00220 0.27203 0.00220 0.09759 -0.12666
|
|
239 13F+1 -0.16658 -0.14104 -0.14373 -0.05976 -0.16429
|
|
240 13F-1 -0.14373 0.14104 -0.16658 0.05976 -0.24426
|
|
241 13F+2 -0.18010 0.00000 -0.18010 0.00000 -0.20862
|
|
242 13F-2 0.17422 0.17422 -0.17422 0.39005 0.00000
|
|
243 13F+3 0.21506 -0.11202 -0.10855 0.07715 0.20446
|
|
244 13F-3 0.10855 -0.11202 -0.21506 0.07715 0.01770
|
|
245 14F 0 -0.00420 -0.22919 0.00420 -0.08982 0.10436
|
|
246 14F+1 0.14035 0.06325 0.05810 0.05500 0.13522
|
|
247 14F-1 0.05810 -0.06325 0.14035 -0.05500 0.19490
|
|
248 14F+2 0.07675 0.00000 0.07675 0.00000 0.16366
|
|
249 14F-2 -0.16707 -0.16707 0.16707 -0.30812 0.00000
|
|
250 14F+3 -0.18119 0.04368 0.05032 -0.07101 -0.16857
|
|
251 14F-3 -0.05032 0.04368 0.18119 -0.07101 -0.00966
|
|
252 15G 0 0.02319 -0.09008 -0.02319 -0.06048 0.08193
|
|
253 15G+1 0.01083 -0.10842 0.04923 -0.05483 0.09364
|
|
254 15G-1 0.04923 0.10842 0.01083 0.05483 0.01264
|
|
255 15G+2 0.10131 0.00000 0.10131 0.00000 0.23017
|
|
256 15G-2 -0.13800 -0.13924 0.13800 -0.15509 0.01451
|
|
257 15G+3 -0.15163 -0.10655 0.13025 -0.14507 -0.01879
|
|
258 15G-3 -0.13025 -0.10655 0.15163 -0.14507 -0.02734
|
|
259 15G+4 -0.05698 0.07704 0.05698 -0.05111 -0.09694
|
|
260 15G-4 0.06374 0.00000 0.06374 0.00000 0.09639
|
|
261 5 H 1S 0.34616 -0.34616 -0.34616 -0.50279 0.00000
|
|
262 2S -0.50469 0.50469 0.50469 0.88306 0.00000
|
|
263 3S -0.05442 0.05442 0.05442 -1.59425 0.00000
|
|
264 4S -0.87995 0.87995 0.87995 -3.27884 0.00000
|
|
265 5S 0.11548 -0.11548 -0.11548 0.14357 0.00000
|
|
266 6PX 0.00605 -0.01635 -0.01635 -0.00444 0.02091
|
|
267 6PY -0.01635 0.01635 0.00605 0.00444 0.01081
|
|
268 6PZ -0.01635 0.00605 0.01635 0.00444 0.01010
|
|
269 7PX 0.01700 0.03750 0.03750 0.00730 -0.00320
|
|
270 7PY 0.03750 -0.03750 0.01700 -0.00730 -0.00165
|
|
271 7PZ 0.03750 0.01700 -0.03750 -0.00730 -0.00155
|
|
272 8PX -0.01303 -0.27476 -0.27476 0.07625 -0.01282
|
|
273 8PY -0.27476 0.27476 -0.01303 -0.07625 -0.00663
|
|
274 8PZ -0.27476 -0.01303 0.27476 -0.07625 -0.00619
|
|
275 9PX -0.01939 -0.28024 -0.28024 0.77640 0.00462
|
|
276 9PY -0.28024 0.28024 -0.01939 -0.77640 0.00239
|
|
277 9PZ -0.28024 -0.01939 0.28024 -0.77640 0.00223
|
|
278 10D 0 -0.02374 -0.04749 0.02374 0.00000 -0.00759
|
|
279 10D+1 -0.10601 0.10601 -0.16142 -0.00967 0.15093
|
|
280 10D-1 -0.16142 -0.10601 -0.10601 0.00967 0.29192
|
|
281 10D+2 0.04112 0.00000 0.04112 0.00000 0.01377
|
|
282 10D-2 -0.10601 -0.16142 0.10601 -0.00967 0.14099
|
|
283 11D 0 0.00858 0.01717 -0.00858 0.00000 0.00206
|
|
284 11D+1 0.08544 -0.08544 0.07363 0.01264 -0.10501
|
|
285 11D-1 0.07363 0.08544 0.08544 -0.01264 -0.20311
|
|
286 11D+2 -0.01487 0.00000 -0.01487 0.00000 -0.00373
|
|
287 11D-2 0.08544 0.07363 -0.08544 0.01264 -0.09810
|
|
288 12D 0 -0.10342 -0.20684 0.10342 0.00000 0.02752
|
|
289 12D+1 0.07542 -0.07542 -0.18523 -0.03863 -0.04651
|
|
290 12D-1 -0.18523 0.07542 0.07542 0.03863 -0.08996
|
|
291 12D+2 0.17913 0.00000 0.17913 0.00000 -0.04990
|
|
292 12D-2 0.07542 -0.18523 -0.07542 -0.03863 -0.04345
|
|
293 13F 0 0.00220 0.27203 -0.00220 0.09759 -0.12666
|
|
294 13F+1 -0.16658 0.14104 -0.14373 0.05976 0.16429
|
|
295 13F-1 -0.14373 -0.14104 -0.16658 -0.05976 0.24426
|
|
296 13F+2 0.18010 0.00000 0.18010 0.00000 -0.20862
|
|
297 13F-2 -0.17422 0.17422 0.17422 0.39005 0.00000
|
|
298 13F+3 0.21506 0.11202 -0.10855 -0.07715 -0.20446
|
|
299 13F-3 0.10855 0.11202 -0.21506 -0.07715 -0.01770
|
|
300 14F 0 0.00420 -0.22919 -0.00420 -0.08982 0.10436
|
|
301 14F+1 0.14035 -0.06325 0.05810 -0.05500 -0.13522
|
|
302 14F-1 0.05810 0.06325 0.14035 0.05500 -0.19490
|
|
303 14F+2 -0.07675 0.00000 -0.07675 0.00000 0.16366
|
|
304 14F-2 0.16707 -0.16707 -0.16707 -0.30812 0.00000
|
|
305 14F+3 -0.18119 -0.04368 0.05032 0.07101 0.16857
|
|
306 14F-3 -0.05032 -0.04368 0.18119 0.07101 0.00966
|
|
307 15G 0 -0.02319 -0.09008 0.02319 -0.06048 0.08193
|
|
308 15G+1 0.01083 0.10842 0.04923 0.05483 -0.09364
|
|
309 15G-1 0.04923 -0.10842 0.01083 -0.05483 -0.01264
|
|
310 15G+2 -0.10131 0.00000 -0.10131 0.00000 0.23017
|
|
311 15G-2 0.13800 -0.13924 -0.13800 -0.15509 0.01451
|
|
312 15G+3 -0.15163 0.10655 0.13025 0.14507 0.01879
|
|
313 15G-3 -0.13025 0.10655 0.15163 0.14507 0.02734
|
|
314 15G+4 0.05698 0.07704 -0.05698 -0.05111 -0.09694
|
|
315 15G-4 -0.06374 0.00000 -0.06374 0.00000 0.09639
|
|
261 262 263 264 265
|
|
(E)--V (T2)--V (T2)--V (T2)--V (T1)--V
|
|
Eigenvalues -- 13.50021 13.55108 13.55108 13.55108 13.71887
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.56733 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 -0.56733 0.00000
|
|
10 8PZ 0.00000 0.00000 -0.56733 0.00000 0.00000
|
|
11 9PX 0.00000 -0.97866 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.97866 0.00000
|
|
13 9PZ 0.00000 0.00000 -0.97866 0.00000 0.00000
|
|
14 10PX 0.00000 -1.36229 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 -1.36229 0.00000
|
|
16 10PZ 0.00000 0.00000 -1.36229 0.00000 0.00000
|
|
17 11PX 0.00000 3.22384 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 3.22384 0.00000
|
|
19 11PZ 0.00000 0.00000 3.22384 0.00000 0.00000
|
|
20 12PX 0.00000 2.91021 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 2.91021 0.00000
|
|
22 12PZ 0.00000 0.00000 2.91021 0.00000 0.00000
|
|
23 13PX 0.00000 -0.02075 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 -0.02075 0.00000
|
|
25 13PZ 0.00000 0.00000 -0.02075 0.00000 0.00000
|
|
26 14D 0 -0.07655 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.81812 0.00000
|
|
28 14D-1 0.00000 0.81812 0.00000 0.00000 0.00000
|
|
29 14D+2 -0.04221 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.81812 0.00000 0.00000
|
|
31 15D 0 0.26618 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 2.24667 0.00000
|
|
33 15D-1 0.00000 2.24667 0.00000 0.00000 0.00000
|
|
34 15D+2 0.14678 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 2.24667 0.00000 0.00000
|
|
36 16D 0 0.09971 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.23943 0.00000
|
|
38 16D-1 0.00000 0.23943 0.00000 0.00000 0.00000
|
|
39 16D+2 0.05498 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.23943 0.00000 0.00000
|
|
41 17D 0 -0.07385 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.14733 0.00000
|
|
43 17D-1 0.00000 -0.14733 0.00000 0.00000 0.00000
|
|
44 17D+2 -0.04073 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 -0.14733 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 -0.21539 0.00000 0.00000
|
|
47 18F+1 0.00000 0.13190 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.13190 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.10555
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 -0.17028 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.17028 0.00000
|
|
53 19F 0 0.00000 0.00000 -0.06888 0.00000 0.00000
|
|
54 19F+1 0.00000 0.04218 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.04218 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.05512
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 -0.05446 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.05446 0.00000
|
|
60 20F 0 0.00000 0.00000 -0.27142 0.00000 0.00000
|
|
61 20F+1 0.00000 0.16621 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.16621 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 -0.14053
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 -0.21458 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.21458 0.00000
|
|
67 21G 0 0.17262 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 -0.15060 0.00000
|
|
69 21G-1 0.00000 -0.15060 0.00000 0.00000 0.00000
|
|
70 21G+2 -0.14747 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.42597 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 -0.39846 0.00000
|
|
73 21G-3 0.00000 0.39846 0.00000 0.00000 0.00000
|
|
74 21G+4 -0.20425 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.46669
|
|
76 22G 0 0.11996 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 -0.09708 0.00000
|
|
78 22G-1 0.00000 -0.09708 0.00000 0.00000 0.00000
|
|
79 22G+2 -0.10248 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.27457 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 -0.25684 0.00000
|
|
82 22G-3 0.00000 0.25684 0.00000 0.00000 0.00000
|
|
83 22G+4 -0.14194 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.11565
|
|
85 23H 0 0.00000 0.00000 -0.05076 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.36135 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 -0.36135 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 -0.45371
|
|
89 23H-2 0.08517 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 -0.44114 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.44114 0.00000
|
|
92 23H+4 0.00000 0.00000 -0.58792 0.00000 0.00000
|
|
93 23H-4 0.04697 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 -0.15181 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 -0.15181 0.00000
|
|
96 2 H 1S 0.00000 0.17355 0.17355 0.17355 0.00000
|
|
97 2S 0.00000 -0.16661 -0.16661 -0.16661 0.00000
|
|
98 3S 0.00000 -0.88080 -0.88080 -0.88080 0.00000
|
|
99 4S 0.00000 -2.11151 -2.11151 -2.11151 0.00000
|
|
100 5S 0.00000 0.05443 0.05443 0.05443 0.00000
|
|
101 6PX -0.00041 0.01507 0.00252 0.00252 -0.00285
|
|
102 6PY -0.01790 0.00252 0.00252 0.01507 0.00285
|
|
103 6PZ 0.01831 0.00252 0.01507 0.00252 0.00000
|
|
104 7PX 0.00006 -0.02100 -0.03913 -0.03913 0.01286
|
|
105 7PY 0.00274 -0.03913 -0.03913 -0.02100 -0.01286
|
|
106 7PZ -0.00280 -0.03913 -0.02100 -0.03913 0.00000
|
|
107 8PX 0.00025 0.36039 0.43161 0.43161 -0.07611
|
|
108 8PY 0.01098 0.43161 0.43161 0.36039 0.07611
|
|
109 8PZ -0.01123 0.43161 0.36039 0.43161 0.00000
|
|
110 9PX -0.00009 0.45037 0.58318 0.58318 -0.07724
|
|
111 9PY -0.00395 0.58318 0.58318 0.45037 0.07724
|
|
112 9PZ 0.00404 0.58318 0.45037 0.58318 0.00000
|
|
113 10D 0 0.01377 -0.02396 0.04793 -0.02396 0.00000
|
|
114 10D+1 -0.24994 -0.02327 -0.02327 0.02094 0.27119
|
|
115 10D-1 -0.00574 0.02094 -0.02327 -0.02327 -0.27119
|
|
116 10D+2 0.00759 0.04151 0.00000 -0.04151 -0.09018
|
|
117 10D-2 0.25568 -0.02327 0.02094 -0.02327 0.00000
|
|
118 11D 0 -0.00373 0.01719 -0.03439 0.01719 0.00000
|
|
119 11D+1 0.17390 -0.03052 -0.03052 -0.04391 -0.24469
|
|
120 11D-1 0.00399 -0.04391 -0.03052 -0.03052 0.24469
|
|
121 11D+2 -0.00206 -0.02978 0.00000 0.02978 0.10559
|
|
122 11D-2 -0.17789 -0.03052 -0.04391 -0.03052 0.00000
|
|
123 12D 0 -0.04990 0.01951 -0.03901 0.01951 0.00000
|
|
124 12D+1 0.07703 -0.18740 -0.18740 -0.38899 0.25873
|
|
125 12D-1 0.00177 -0.38899 -0.18740 -0.18740 -0.25873
|
|
126 12D+2 -0.02752 -0.03379 0.00000 0.03379 -0.15070
|
|
127 12D-2 -0.07879 -0.18740 -0.38899 -0.18740 0.00000
|
|
128 13F 0 -0.22969 0.24710 -0.13654 0.24710 0.00000
|
|
129 13F+1 0.18515 0.08361 -0.09900 -0.20363 0.19466
|
|
130 13F-1 -0.04014 -0.20363 -0.09900 0.08361 -0.19466
|
|
131 13F+2 0.11504 0.06617 0.00000 -0.06617 0.05988
|
|
132 13F-2 0.00000 -0.05071 -0.05071 -0.05071 0.00000
|
|
133 13F+3 0.14994 -0.10794 0.23587 0.15483 -0.17014
|
|
134 13F-3 -0.25292 -0.15483 -0.23587 0.10794 -0.17014
|
|
135 14F 0 0.18925 -0.25178 0.09373 -0.25178 0.00000
|
|
136 14F+1 -0.14513 -0.05740 0.09576 0.21261 -0.19513
|
|
137 14F-1 0.03691 0.21261 0.09576 -0.05740 0.19513
|
|
138 14F+2 -0.09025 -0.07391 0.00000 0.07391 -0.09258
|
|
139 14F-2 0.00000 0.12873 0.12873 0.12873 0.00000
|
|
140 14F+3 -0.11779 0.07410 -0.24431 -0.15379 0.17364
|
|
141 14F-3 0.20542 0.15379 0.24431 -0.07410 0.17364
|
|
142 15G 0 -0.14857 0.21933 0.05430 0.21933 0.00000
|
|
143 15G+1 -0.04413 0.18791 -0.10387 0.02153 0.04043
|
|
144 15G-1 -0.10274 0.02153 -0.10387 0.18791 -0.04043
|
|
145 15G+2 0.12692 0.14761 0.00000 -0.14761 0.25415
|
|
146 15G-2 0.02631 -0.11885 -0.06089 -0.11885 0.00000
|
|
147 15G+3 0.04418 0.05603 0.16631 0.05696 0.00234
|
|
148 15G-3 -0.03946 -0.05696 -0.16631 -0.05603 0.00234
|
|
149 15G+4 0.17579 0.07379 0.26906 0.07379 0.00000
|
|
150 15G-4 -0.05316 -0.15596 0.00000 0.15596 -0.24461
|
|
151 3 H 1S 0.00000 -0.17355 0.17355 -0.17355 0.00000
|
|
152 2S 0.00000 0.16661 -0.16661 0.16661 0.00000
|
|
153 3S 0.00000 0.88080 -0.88080 0.88080 0.00000
|
|
154 4S 0.00000 2.11151 -2.11151 2.11151 0.00000
|
|
155 5S 0.00000 -0.05443 0.05443 -0.05443 0.00000
|
|
156 6PX 0.00041 0.01507 -0.00252 0.00252 0.00285
|
|
157 6PY 0.01790 0.00252 -0.00252 0.01507 -0.00285
|
|
158 6PZ 0.01831 -0.00252 0.01507 -0.00252 0.00000
|
|
159 7PX -0.00006 -0.02100 0.03913 -0.03913 -0.01286
|
|
160 7PY -0.00274 -0.03913 0.03913 -0.02100 0.01286
|
|
161 7PZ -0.00280 0.03913 -0.02100 0.03913 0.00000
|
|
162 8PX -0.00025 0.36039 -0.43161 0.43161 0.07611
|
|
163 8PY -0.01098 0.43161 -0.43161 0.36039 -0.07611
|
|
164 8PZ -0.01123 -0.43161 0.36039 -0.43161 0.00000
|
|
165 9PX 0.00009 0.45037 -0.58318 0.58318 0.07724
|
|
166 9PY 0.00395 0.58318 -0.58318 0.45037 -0.07724
|
|
167 9PZ 0.00404 -0.58318 0.45037 -0.58318 0.00000
|
|
168 10D 0 0.01377 0.02396 0.04793 0.02396 0.00000
|
|
169 10D+1 0.24994 -0.02327 0.02327 0.02094 -0.27119
|
|
170 10D-1 0.00574 0.02094 0.02327 -0.02327 0.27119
|
|
171 10D+2 0.00759 -0.04151 0.00000 0.04151 -0.09018
|
|
172 10D-2 0.25568 0.02327 0.02094 0.02327 0.00000
|
|
173 11D 0 -0.00373 -0.01719 -0.03439 -0.01719 0.00000
|
|
174 11D+1 -0.17390 -0.03052 0.03052 -0.04391 0.24469
|
|
175 11D-1 -0.00399 -0.04391 0.03052 -0.03052 -0.24469
|
|
176 11D+2 -0.00206 0.02978 0.00000 -0.02978 0.10559
|
|
177 11D-2 -0.17789 0.03052 -0.04391 0.03052 0.00000
|
|
178 12D 0 -0.04990 -0.01951 -0.03901 -0.01951 0.00000
|
|
179 12D+1 -0.07703 -0.18740 0.18740 -0.38899 -0.25873
|
|
180 12D-1 -0.00177 -0.38899 0.18740 -0.18740 0.25873
|
|
181 12D+2 -0.02752 0.03379 0.00000 -0.03379 -0.15070
|
|
182 12D-2 -0.07879 0.18740 -0.38899 0.18740 0.00000
|
|
183 13F 0 -0.22969 -0.24710 -0.13654 -0.24710 0.00000
|
|
184 13F+1 -0.18515 0.08361 0.09900 -0.20363 -0.19466
|
|
185 13F-1 0.04014 -0.20363 0.09900 0.08361 0.19466
|
|
186 13F+2 0.11504 -0.06617 0.00000 0.06617 0.05988
|
|
187 13F-2 0.00000 0.05071 -0.05071 0.05071 0.00000
|
|
188 13F+3 -0.14994 -0.10794 -0.23587 0.15483 0.17014
|
|
189 13F-3 0.25292 -0.15483 0.23587 0.10794 0.17014
|
|
190 14F 0 0.18925 0.25178 0.09373 0.25178 0.00000
|
|
191 14F+1 0.14513 -0.05740 -0.09576 0.21261 0.19513
|
|
192 14F-1 -0.03691 0.21261 -0.09576 -0.05740 -0.19513
|
|
193 14F+2 -0.09025 0.07391 0.00000 -0.07391 -0.09258
|
|
194 14F-2 0.00000 -0.12873 0.12873 -0.12873 0.00000
|
|
195 14F+3 0.11779 0.07410 0.24431 -0.15379 -0.17364
|
|
196 14F-3 -0.20542 0.15379 -0.24431 -0.07410 -0.17364
|
|
197 15G 0 -0.14857 -0.21933 0.05430 -0.21933 0.00000
|
|
198 15G+1 0.04413 0.18791 0.10387 0.02153 -0.04043
|
|
199 15G-1 0.10274 0.02153 0.10387 0.18791 0.04043
|
|
200 15G+2 0.12692 -0.14761 0.00000 0.14761 0.25415
|
|
201 15G-2 0.02631 0.11885 -0.06089 0.11885 0.00000
|
|
202 15G+3 -0.04418 0.05603 -0.16631 0.05696 -0.00234
|
|
203 15G-3 0.03946 -0.05696 0.16631 -0.05603 -0.00234
|
|
204 15G+4 0.17579 -0.07379 0.26906 -0.07379 0.00000
|
|
205 15G-4 -0.05316 0.15596 0.00000 -0.15596 -0.24461
|
|
206 4 H 1S 0.00000 -0.17355 -0.17355 0.17355 0.00000
|
|
207 2S 0.00000 0.16661 0.16661 -0.16661 0.00000
|
|
208 3S 0.00000 0.88080 0.88080 -0.88080 0.00000
|
|
209 4S 0.00000 2.11151 2.11151 -2.11151 0.00000
|
|
210 5S 0.00000 -0.05443 -0.05443 0.05443 0.00000
|
|
211 6PX 0.00041 0.01507 0.00252 -0.00252 -0.00285
|
|
212 6PY -0.01790 -0.00252 -0.00252 0.01507 -0.00285
|
|
213 6PZ -0.01831 0.00252 0.01507 -0.00252 0.00000
|
|
214 7PX -0.00006 -0.02100 -0.03913 0.03913 0.01286
|
|
215 7PY 0.00274 0.03913 0.03913 -0.02100 0.01286
|
|
216 7PZ 0.00280 -0.03913 -0.02100 0.03913 0.00000
|
|
217 8PX -0.00025 0.36039 0.43161 -0.43161 -0.07611
|
|
218 8PY 0.01098 -0.43161 -0.43161 0.36039 -0.07611
|
|
219 8PZ 0.01123 0.43161 0.36039 -0.43161 0.00000
|
|
220 9PX 0.00009 0.45037 0.58318 -0.58318 -0.07724
|
|
221 9PY -0.00395 -0.58318 -0.58318 0.45037 -0.07724
|
|
222 9PZ -0.00404 0.58318 0.45037 -0.58318 0.00000
|
|
223 10D 0 0.01377 0.02396 -0.04793 -0.02396 0.00000
|
|
224 10D+1 -0.24994 0.02327 0.02327 0.02094 -0.27119
|
|
225 10D-1 0.00574 0.02094 -0.02327 0.02327 -0.27119
|
|
226 10D+2 0.00759 -0.04151 0.00000 -0.04151 0.09018
|
|
227 10D-2 -0.25568 -0.02327 0.02094 0.02327 0.00000
|
|
228 11D 0 -0.00373 -0.01719 0.03439 0.01719 0.00000
|
|
229 11D+1 0.17390 0.03052 0.03052 -0.04391 0.24469
|
|
230 11D-1 -0.00399 -0.04391 -0.03052 0.03052 0.24469
|
|
231 11D+2 -0.00206 0.02978 0.00000 0.02978 -0.10559
|
|
232 11D-2 0.17789 -0.03052 -0.04391 0.03052 0.00000
|
|
233 12D 0 -0.04990 -0.01951 0.03901 0.01951 0.00000
|
|
234 12D+1 0.07703 0.18740 0.18740 -0.38899 -0.25873
|
|
235 12D-1 -0.00177 -0.38899 -0.18740 0.18740 -0.25873
|
|
236 12D+2 -0.02752 0.03379 0.00000 0.03379 0.15070
|
|
237 12D-2 0.07879 -0.18740 -0.38899 0.18740 0.00000
|
|
238 13F 0 0.22969 0.24710 -0.13654 -0.24710 0.00000
|
|
239 13F+1 -0.18515 0.08361 -0.09900 0.20363 0.19466
|
|
240 13F-1 -0.04014 0.20363 0.09900 0.08361 0.19466
|
|
241 13F+2 -0.11504 0.06617 0.00000 0.06617 0.05988
|
|
242 13F-2 0.00000 0.05071 0.05071 -0.05071 0.00000
|
|
243 13F+3 -0.14994 -0.10794 0.23587 -0.15483 -0.17014
|
|
244 13F-3 -0.25292 0.15483 0.23587 0.10794 0.17014
|
|
245 14F 0 -0.18925 -0.25178 0.09373 0.25178 0.00000
|
|
246 14F+1 0.14513 -0.05740 0.09576 -0.21261 -0.19513
|
|
247 14F-1 0.03691 -0.21261 -0.09576 -0.05740 -0.19513
|
|
248 14F+2 0.09025 -0.07391 0.00000 -0.07391 -0.09258
|
|
249 14F-2 0.00000 -0.12873 -0.12873 0.12873 0.00000
|
|
250 14F+3 0.11779 0.07410 -0.24431 0.15379 0.17364
|
|
251 14F-3 0.20542 -0.15379 -0.24431 -0.07410 -0.17364
|
|
252 15G 0 -0.14857 -0.21933 -0.05430 0.21933 0.00000
|
|
253 15G+1 -0.04413 -0.18791 0.10387 0.02153 -0.04043
|
|
254 15G-1 0.10274 0.02153 -0.10387 -0.18791 -0.04043
|
|
255 15G+2 0.12692 -0.14761 0.00000 -0.14761 -0.25415
|
|
256 15G-2 -0.02631 -0.11885 -0.06089 0.11885 0.00000
|
|
257 15G+3 0.04418 -0.05603 -0.16631 0.05696 -0.00234
|
|
258 15G-3 0.03946 -0.05696 -0.16631 0.05603 0.00234
|
|
259 15G+4 0.17579 -0.07379 -0.26906 0.07379 0.00000
|
|
260 15G-4 0.05316 -0.15596 0.00000 -0.15596 -0.24461
|
|
261 5 H 1S 0.00000 0.17355 -0.17355 -0.17355 0.00000
|
|
262 2S 0.00000 -0.16661 0.16661 0.16661 0.00000
|
|
263 3S 0.00000 -0.88080 0.88080 0.88080 0.00000
|
|
264 4S 0.00000 -2.11151 2.11151 2.11151 0.00000
|
|
265 5S 0.00000 0.05443 -0.05443 -0.05443 0.00000
|
|
266 6PX -0.00041 0.01507 -0.00252 -0.00252 0.00285
|
|
267 6PY 0.01790 -0.00252 0.00252 0.01507 0.00285
|
|
268 6PZ -0.01831 -0.00252 0.01507 0.00252 0.00000
|
|
269 7PX 0.00006 -0.02100 0.03913 0.03913 -0.01286
|
|
270 7PY -0.00274 0.03913 -0.03913 -0.02100 -0.01286
|
|
271 7PZ 0.00280 0.03913 -0.02100 -0.03913 0.00000
|
|
272 8PX 0.00025 0.36039 -0.43161 -0.43161 0.07611
|
|
273 8PY -0.01098 -0.43161 0.43161 0.36039 0.07611
|
|
274 8PZ 0.01123 -0.43161 0.36039 0.43161 0.00000
|
|
275 9PX -0.00009 0.45037 -0.58318 -0.58318 0.07724
|
|
276 9PY 0.00395 -0.58318 0.58318 0.45037 0.07724
|
|
277 9PZ -0.00404 -0.58318 0.45037 0.58318 0.00000
|
|
278 10D 0 0.01377 -0.02396 -0.04793 0.02396 0.00000
|
|
279 10D+1 0.24994 0.02327 -0.02327 0.02094 0.27119
|
|
280 10D-1 -0.00574 0.02094 0.02327 0.02327 0.27119
|
|
281 10D+2 0.00759 0.04151 0.00000 0.04151 0.09018
|
|
282 10D-2 -0.25568 0.02327 0.02094 -0.02327 0.00000
|
|
283 11D 0 -0.00373 0.01719 0.03439 -0.01719 0.00000
|
|
284 11D+1 -0.17390 0.03052 -0.03052 -0.04391 -0.24469
|
|
285 11D-1 0.00399 -0.04391 0.03052 0.03052 -0.24469
|
|
286 11D+2 -0.00206 -0.02978 0.00000 -0.02978 -0.10559
|
|
287 11D-2 0.17789 0.03052 -0.04391 -0.03052 0.00000
|
|
288 12D 0 -0.04990 0.01951 0.03901 -0.01951 0.00000
|
|
289 12D+1 -0.07703 0.18740 -0.18740 -0.38899 0.25873
|
|
290 12D-1 0.00177 -0.38899 0.18740 0.18740 0.25873
|
|
291 12D+2 -0.02752 -0.03379 0.00000 -0.03379 0.15070
|
|
292 12D-2 0.07879 0.18740 -0.38899 -0.18740 0.00000
|
|
293 13F 0 0.22969 -0.24710 -0.13654 0.24710 0.00000
|
|
294 13F+1 0.18515 0.08361 0.09900 0.20363 -0.19466
|
|
295 13F-1 0.04014 0.20363 -0.09900 0.08361 -0.19466
|
|
296 13F+2 -0.11504 -0.06617 0.00000 -0.06617 0.05988
|
|
297 13F-2 0.00000 -0.05071 0.05071 0.05071 0.00000
|
|
298 13F+3 0.14994 -0.10794 -0.23587 -0.15483 0.17014
|
|
299 13F-3 0.25292 0.15483 -0.23587 0.10794 -0.17014
|
|
300 14F 0 -0.18925 0.25178 0.09373 -0.25178 0.00000
|
|
301 14F+1 -0.14513 -0.05740 -0.09576 -0.21261 0.19513
|
|
302 14F-1 -0.03691 -0.21261 0.09576 -0.05740 0.19513
|
|
303 14F+2 0.09025 0.07391 0.00000 0.07391 -0.09258
|
|
304 14F-2 0.00000 0.12873 -0.12873 -0.12873 0.00000
|
|
305 14F+3 -0.11779 0.07410 0.24431 0.15379 -0.17364
|
|
306 14F-3 -0.20542 -0.15379 0.24431 -0.07410 0.17364
|
|
307 15G 0 -0.14857 0.21933 -0.05430 -0.21933 0.00000
|
|
308 15G+1 0.04413 -0.18791 -0.10387 0.02153 0.04043
|
|
309 15G-1 -0.10274 0.02153 0.10387 -0.18791 0.04043
|
|
310 15G+2 0.12692 0.14761 0.00000 0.14761 -0.25415
|
|
311 15G-2 -0.02631 0.11885 -0.06089 -0.11885 0.00000
|
|
312 15G+3 -0.04418 -0.05603 0.16631 0.05696 0.00234
|
|
313 15G-3 -0.03946 -0.05696 0.16631 0.05603 -0.00234
|
|
314 15G+4 0.17579 0.07379 -0.26906 -0.07379 0.00000
|
|
315 15G-4 0.05316 0.15596 0.00000 0.15596 -0.24461
|
|
266 267 268 269 270
|
|
(T1)--V (T1)--V (E)--V (E)--V (T1)--V
|
|
Eigenvalues -- 13.71887 13.71887 13.89731 13.89731 13.90500
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 -0.05687 0.53874 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.53874 0.05687 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 -0.27660 2.62018 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 2.62018 0.27660 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 -0.01585 0.15012 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.15012 0.01585 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.02177 -0.20618 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 -0.20618 -0.02177 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.08345 0.00000 0.00000 0.00000 -0.01533
|
|
48 18F-1 0.00000 0.08345 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.06464 0.00000 0.00000 0.00000 -0.01187
|
|
52 18F-3 0.00000 -0.06464 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.04358 0.00000 0.00000 0.00000 0.47920
|
|
55 19F-1 0.00000 0.04358 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.03375 0.00000 0.00000 0.00000 0.37119
|
|
59 19F-3 0.00000 -0.03375 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 -0.11110 0.00000 0.00000 0.00000 0.51521
|
|
62 20F-1 0.00000 -0.11110 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 -0.08606 0.00000 0.00000 0.00000 0.39908
|
|
66 20F-3 0.00000 0.08606 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.04425 -0.41920 0.00000
|
|
68 21G+1 0.00000 0.43655 0.00000 0.00000 0.00000
|
|
69 21G-1 0.43655 0.00000 0.00000 0.00000 -0.02433
|
|
70 21G+2 0.00000 0.00000 0.64943 0.06856 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 -0.16500 0.00000 0.00000 0.00000
|
|
73 21G-3 0.16500 0.00000 0.00000 0.00000 -0.00920
|
|
74 21G+4 0.00000 0.00000 -0.05236 0.49601 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.02986 -0.28289 0.00000
|
|
77 22G+1 0.00000 0.10818 0.00000 0.00000 0.00000
|
|
78 22G-1 0.10818 0.00000 0.00000 0.00000 0.36341
|
|
79 22G+2 0.00000 0.00000 0.43825 0.04626 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 -0.04089 0.00000 0.00000 0.00000
|
|
82 22G-3 0.04089 0.00000 0.00000 0.00000 0.13736
|
|
83 22G+4 0.00000 0.00000 -0.03533 0.33472 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.30010 0.00000 0.00000 0.00000 -0.07299
|
|
87 23H-1 0.00000 0.30010 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.04836 0.45811 0.00000
|
|
90 23H+3 -0.13892 0.00000 0.00000 0.00000 0.03379
|
|
91 23H-3 0.00000 0.13892 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.45811 0.04836 0.00000
|
|
94 23H+5 -0.31064 0.00000 0.00000 0.00000 0.07556
|
|
95 23H-5 0.00000 -0.31064 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PX 0.00000 0.00285 0.07185 -0.03195 0.00000
|
|
102 6PY 0.00285 0.00000 -0.06360 -0.04625 -0.04435
|
|
103 6PZ -0.00285 -0.00285 -0.00826 0.07820 0.04435
|
|
104 7PX 0.00000 -0.01286 0.06540 -0.02908 0.00000
|
|
105 7PY -0.01286 0.00000 -0.05789 -0.04210 -0.03437
|
|
106 7PZ 0.01286 0.01286 -0.00751 0.07118 0.03437
|
|
107 8PX 0.00000 0.07611 -0.42201 0.18766 0.00000
|
|
108 8PY 0.07611 0.00000 0.37352 0.27164 0.16687
|
|
109 8PZ -0.07611 -0.07611 0.04849 -0.45930 -0.16687
|
|
110 9PX 0.00000 0.07724 -0.60892 0.27078 0.00000
|
|
111 9PY 0.07724 0.00000 0.53896 0.39195 0.22293
|
|
112 9PZ -0.07724 -0.07724 0.06996 -0.66273 -0.22293
|
|
113 10D 0 -0.07810 -0.07810 -0.02355 0.22313 -0.04622
|
|
114 10D+1 0.27119 0.00000 -0.09396 -0.06833 0.19652
|
|
115 10D-1 0.00000 0.27119 0.10616 -0.04721 0.00000
|
|
116 10D+2 -0.04509 0.04509 0.22313 0.02355 -0.02668
|
|
117 10D-2 -0.27119 -0.27119 -0.01220 0.11554 -0.19652
|
|
118 11D 0 0.09145 0.09145 0.02703 -0.25606 -0.00692
|
|
119 11D+1 -0.24469 0.00000 0.07942 0.05776 -0.20194
|
|
120 11D-1 0.00000 -0.24469 -0.08973 0.03990 0.00000
|
|
121 11D+2 0.05280 -0.05280 -0.25606 -0.02703 -0.00399
|
|
122 11D-2 0.24469 0.24469 0.01031 -0.09766 0.20194
|
|
123 12D 0 -0.13051 -0.13051 -0.09405 0.89094 0.38672
|
|
124 12D+1 0.25873 0.00000 0.22744 0.16540 0.25797
|
|
125 12D-1 0.00000 0.25873 -0.25696 0.11427 0.00000
|
|
126 12D+2 -0.07535 0.07535 0.89094 0.09405 0.22327
|
|
127 12D-2 -0.25873 -0.25873 0.02952 -0.27967 -0.25797
|
|
128 13F 0 -0.25371 -0.25371 -0.02709 0.25666 0.14600
|
|
129 13F+1 0.04734 -0.11607 -0.06344 0.24629 0.23201
|
|
130 13F-1 -0.11607 0.04734 0.01062 0.25411 0.20209
|
|
131 13F+2 0.04970 -0.04970 0.25066 0.02646 0.14254
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 13F+3 0.03667 0.23101 0.24915 0.05813 0.17971
|
|
134 13F-3 -0.23101 -0.03667 0.25579 -0.00483 0.02814
|
|
135 14F 0 0.25676 0.25676 0.03148 -0.29823 -0.17080
|
|
136 14F+1 -0.07319 0.11934 0.05602 -0.32599 -0.26541
|
|
137 14F-1 0.11934 -0.07319 0.01328 -0.33050 -0.23854
|
|
138 14F+2 -0.04793 0.04793 -0.34606 -0.03653 -0.16943
|
|
139 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 14F+3 -0.05669 -0.23234 -0.30321 -0.09838 -0.20559
|
|
141 14F-3 0.23234 0.05669 -0.31707 0.03290 -0.03127
|
|
142 15G 0 -0.14207 -0.14207 0.00301 -0.02850 -0.07049
|
|
143 15G+1 -0.02878 -0.22881 -0.07972 0.21680 0.13951
|
|
144 15G-1 -0.22881 -0.02878 0.03270 0.22867 0.21341
|
|
145 15G+2 0.12707 -0.12707 0.04416 0.00466 0.06304
|
|
146 15G-2 0.01649 0.01649 -0.01872 0.17731 0.18433
|
|
147 15G+3 0.02850 0.08648 0.18428 0.03016 0.14432
|
|
148 15G-3 -0.08648 -0.02850 0.18652 0.00898 0.08066
|
|
149 15G+4 0.16810 0.16810 -0.00356 0.03373 0.08340
|
|
150 15G-4 -0.03699 0.03699 0.23626 0.02494 0.07947
|
|
151 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
152 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
153 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
155 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 6PX 0.00000 0.00285 -0.07185 0.03195 0.00000
|
|
157 6PY 0.00285 0.00000 0.06360 0.04625 -0.04435
|
|
158 6PZ 0.00285 0.00285 -0.00826 0.07820 -0.04435
|
|
159 7PX 0.00000 -0.01286 -0.06540 0.02908 0.00000
|
|
160 7PY -0.01286 0.00000 0.05789 0.04210 -0.03437
|
|
161 7PZ -0.01286 -0.01286 -0.00751 0.07118 -0.03437
|
|
162 8PX 0.00000 0.07611 0.42201 -0.18766 0.00000
|
|
163 8PY 0.07611 0.00000 -0.37352 -0.27164 0.16687
|
|
164 8PZ 0.07611 0.07611 0.04849 -0.45930 0.16687
|
|
165 9PX 0.00000 0.07724 0.60892 -0.27078 0.00000
|
|
166 9PY 0.07724 0.00000 -0.53896 -0.39195 0.22293
|
|
167 9PZ 0.07724 0.07724 0.06996 -0.66273 0.22293
|
|
168 10D 0 0.07810 0.07810 -0.02355 0.22313 0.04622
|
|
169 10D+1 0.27119 0.00000 0.09396 0.06833 0.19652
|
|
170 10D-1 0.00000 0.27119 -0.10616 0.04721 0.00000
|
|
171 10D+2 0.04509 -0.04509 0.22313 0.02355 0.02668
|
|
172 10D-2 0.27119 0.27119 -0.01220 0.11554 0.19652
|
|
173 11D 0 -0.09145 -0.09145 0.02703 -0.25606 0.00692
|
|
174 11D+1 -0.24469 0.00000 -0.07942 -0.05776 -0.20194
|
|
175 11D-1 0.00000 -0.24469 0.08973 -0.03990 0.00000
|
|
176 11D+2 -0.05280 0.05280 -0.25606 -0.02703 0.00399
|
|
177 11D-2 -0.24469 -0.24469 0.01031 -0.09766 -0.20194
|
|
178 12D 0 0.13051 0.13051 -0.09405 0.89094 -0.38672
|
|
179 12D+1 0.25873 0.00000 -0.22744 -0.16540 0.25797
|
|
180 12D-1 0.00000 0.25873 0.25696 -0.11427 0.00000
|
|
181 12D+2 0.07535 -0.07535 0.89094 0.09405 -0.22327
|
|
182 12D-2 0.25873 0.25873 0.02952 -0.27967 0.25797
|
|
183 13F 0 0.25371 0.25371 -0.02709 0.25666 -0.14600
|
|
184 13F+1 0.04734 -0.11607 0.06344 -0.24629 0.23201
|
|
185 13F-1 -0.11607 0.04734 -0.01062 -0.25411 0.20209
|
|
186 13F+2 -0.04970 0.04970 0.25066 0.02646 -0.14254
|
|
187 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
188 13F+3 0.03667 0.23101 -0.24915 -0.05813 0.17971
|
|
189 13F-3 -0.23101 -0.03667 -0.25579 0.00483 0.02814
|
|
190 14F 0 -0.25676 -0.25676 0.03148 -0.29823 0.17080
|
|
191 14F+1 -0.07319 0.11934 -0.05602 0.32599 -0.26541
|
|
192 14F-1 0.11934 -0.07319 -0.01328 0.33050 -0.23854
|
|
193 14F+2 0.04793 -0.04793 -0.34606 -0.03653 0.16943
|
|
194 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
195 14F+3 -0.05669 -0.23234 0.30321 0.09838 -0.20559
|
|
196 14F-3 0.23234 0.05669 0.31707 -0.03290 -0.03127
|
|
197 15G 0 0.14207 0.14207 0.00301 -0.02850 0.07049
|
|
198 15G+1 -0.02878 -0.22881 0.07972 -0.21680 0.13951
|
|
199 15G-1 -0.22881 -0.02878 -0.03270 -0.22867 0.21341
|
|
200 15G+2 -0.12707 0.12707 0.04416 0.00466 -0.06304
|
|
201 15G-2 -0.01649 -0.01649 -0.01872 0.17731 -0.18433
|
|
202 15G+3 0.02850 0.08648 -0.18428 -0.03016 0.14432
|
|
203 15G-3 -0.08648 -0.02850 -0.18652 -0.00898 0.08066
|
|
204 15G+4 -0.16810 -0.16810 -0.00356 0.03373 -0.08340
|
|
205 15G-4 0.03699 -0.03699 0.23626 0.02494 -0.07947
|
|
206 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 6PX 0.00000 -0.00285 -0.07185 0.03195 0.00000
|
|
212 6PY -0.00285 0.00000 -0.06360 -0.04625 0.04435
|
|
213 6PZ -0.00285 0.00285 0.00826 -0.07820 0.04435
|
|
214 7PX 0.00000 0.01286 -0.06540 0.02908 0.00000
|
|
215 7PY 0.01286 0.00000 -0.05789 -0.04210 0.03437
|
|
216 7PZ 0.01286 -0.01286 0.00751 -0.07118 0.03437
|
|
217 8PX 0.00000 -0.07611 0.42201 -0.18766 0.00000
|
|
218 8PY -0.07611 0.00000 0.37352 0.27164 -0.16687
|
|
219 8PZ -0.07611 0.07611 -0.04849 0.45930 -0.16687
|
|
220 9PX 0.00000 -0.07724 0.60892 -0.27078 0.00000
|
|
221 9PY -0.07724 0.00000 0.53896 0.39195 -0.22293
|
|
222 9PZ -0.07724 0.07724 -0.06996 0.66273 -0.22293
|
|
223 10D 0 0.07810 -0.07810 -0.02355 0.22313 0.04622
|
|
224 10D+1 -0.27119 0.00000 -0.09396 -0.06833 -0.19652
|
|
225 10D-1 0.00000 -0.27119 -0.10616 0.04721 0.00000
|
|
226 10D+2 0.04509 0.04509 0.22313 0.02355 0.02668
|
|
227 10D-2 -0.27119 0.27119 0.01220 -0.11554 -0.19652
|
|
228 11D 0 -0.09145 0.09145 0.02703 -0.25606 0.00692
|
|
229 11D+1 0.24469 0.00000 0.07942 0.05776 0.20194
|
|
230 11D-1 0.00000 0.24469 0.08973 -0.03990 0.00000
|
|
231 11D+2 -0.05280 -0.05280 -0.25606 -0.02703 0.00399
|
|
232 11D-2 0.24469 -0.24469 -0.01031 0.09766 0.20194
|
|
233 12D 0 0.13051 -0.13051 -0.09405 0.89094 -0.38672
|
|
234 12D+1 -0.25873 0.00000 0.22744 0.16540 -0.25797
|
|
235 12D-1 0.00000 -0.25873 0.25696 -0.11427 0.00000
|
|
236 12D+2 0.07535 0.07535 0.89094 0.09405 -0.22327
|
|
237 12D-2 -0.25873 0.25873 -0.02952 0.27967 -0.25797
|
|
238 13F 0 -0.25371 0.25371 0.02709 -0.25666 0.14600
|
|
239 13F+1 0.04734 0.11607 0.06344 -0.24629 0.23201
|
|
240 13F-1 0.11607 0.04734 0.01062 0.25411 -0.20209
|
|
241 13F+2 0.04970 0.04970 -0.25066 -0.02646 0.14254
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.03667 -0.23101 -0.24915 -0.05813 0.17971
|
|
244 13F-3 0.23101 -0.03667 0.25579 -0.00483 -0.02814
|
|
245 14F 0 0.25676 -0.25676 -0.03148 0.29823 -0.17080
|
|
246 14F+1 -0.07319 -0.11934 -0.05602 0.32599 -0.26541
|
|
247 14F-1 -0.11934 -0.07319 0.01328 -0.33050 0.23854
|
|
248 14F+2 -0.04793 -0.04793 0.34606 0.03653 -0.16943
|
|
249 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
250 14F+3 -0.05669 0.23234 0.30321 0.09838 -0.20559
|
|
251 14F-3 -0.23234 0.05669 -0.31707 0.03290 0.03127
|
|
252 15G 0 0.14207 -0.14207 0.00301 -0.02850 0.07049
|
|
253 15G+1 0.02878 -0.22881 -0.07972 0.21680 -0.13951
|
|
254 15G-1 -0.22881 0.02878 -0.03270 -0.22867 0.21341
|
|
255 15G+2 -0.12707 -0.12707 0.04416 0.00466 -0.06304
|
|
256 15G-2 0.01649 -0.01649 0.01872 -0.17731 0.18433
|
|
257 15G+3 -0.02850 0.08648 0.18428 0.03016 -0.14432
|
|
258 15G-3 -0.08648 0.02850 -0.18652 -0.00898 0.08066
|
|
259 15G+4 -0.16810 0.16810 -0.00356 0.03373 -0.08340
|
|
260 15G-4 -0.03699 -0.03699 -0.23626 -0.02494 0.07947
|
|
261 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
262 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
263 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
264 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
265 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
266 6PX 0.00000 -0.00285 0.07185 -0.03195 0.00000
|
|
267 6PY -0.00285 0.00000 0.06360 0.04625 0.04435
|
|
268 6PZ 0.00285 -0.00285 0.00826 -0.07820 -0.04435
|
|
269 7PX 0.00000 0.01286 0.06540 -0.02908 0.00000
|
|
270 7PY 0.01286 0.00000 0.05789 0.04210 0.03437
|
|
271 7PZ -0.01286 0.01286 0.00751 -0.07118 -0.03437
|
|
272 8PX 0.00000 -0.07611 -0.42201 0.18766 0.00000
|
|
273 8PY -0.07611 0.00000 -0.37352 -0.27164 -0.16687
|
|
274 8PZ 0.07611 -0.07611 -0.04849 0.45930 0.16687
|
|
275 9PX 0.00000 -0.07724 -0.60892 0.27078 0.00000
|
|
276 9PY -0.07724 0.00000 -0.53896 -0.39195 -0.22293
|
|
277 9PZ 0.07724 -0.07724 -0.06996 0.66273 0.22293
|
|
278 10D 0 -0.07810 0.07810 -0.02355 0.22313 -0.04622
|
|
279 10D+1 -0.27119 0.00000 0.09396 0.06833 -0.19652
|
|
280 10D-1 0.00000 -0.27119 0.10616 -0.04721 0.00000
|
|
281 10D+2 -0.04509 -0.04509 0.22313 0.02355 -0.02668
|
|
282 10D-2 0.27119 -0.27119 0.01220 -0.11554 0.19652
|
|
283 11D 0 0.09145 -0.09145 0.02703 -0.25606 -0.00692
|
|
284 11D+1 0.24469 0.00000 -0.07942 -0.05776 0.20194
|
|
285 11D-1 0.00000 0.24469 -0.08973 0.03990 0.00000
|
|
286 11D+2 0.05280 0.05280 -0.25606 -0.02703 -0.00399
|
|
287 11D-2 -0.24469 0.24469 -0.01031 0.09766 -0.20194
|
|
288 12D 0 -0.13051 0.13051 -0.09405 0.89094 0.38672
|
|
289 12D+1 -0.25873 0.00000 -0.22744 -0.16540 -0.25797
|
|
290 12D-1 0.00000 -0.25873 -0.25696 0.11427 0.00000
|
|
291 12D+2 -0.07535 -0.07535 0.89094 0.09405 0.22327
|
|
292 12D-2 0.25873 -0.25873 -0.02952 0.27967 0.25797
|
|
293 13F 0 0.25371 -0.25371 0.02709 -0.25666 -0.14600
|
|
294 13F+1 0.04734 0.11607 -0.06344 0.24629 0.23201
|
|
295 13F-1 0.11607 0.04734 -0.01062 -0.25411 -0.20209
|
|
296 13F+2 -0.04970 -0.04970 -0.25066 -0.02646 -0.14254
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 13F+3 0.03667 -0.23101 0.24915 0.05813 0.17971
|
|
299 13F-3 0.23101 -0.03667 -0.25579 0.00483 -0.02814
|
|
300 14F 0 -0.25676 0.25676 -0.03148 0.29823 0.17080
|
|
301 14F+1 -0.07319 -0.11934 0.05602 -0.32599 -0.26541
|
|
302 14F-1 -0.11934 -0.07319 -0.01328 0.33050 0.23854
|
|
303 14F+2 0.04793 0.04793 0.34606 0.03653 0.16943
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 -0.05669 0.23234 -0.30321 -0.09838 -0.20559
|
|
306 14F-3 -0.23234 0.05669 0.31707 -0.03290 0.03127
|
|
307 15G 0 -0.14207 0.14207 0.00301 -0.02850 -0.07049
|
|
308 15G+1 0.02878 -0.22881 0.07972 -0.21680 -0.13951
|
|
309 15G-1 -0.22881 0.02878 0.03270 0.22867 0.21341
|
|
310 15G+2 0.12707 0.12707 0.04416 0.00466 0.06304
|
|
311 15G-2 -0.01649 0.01649 0.01872 -0.17731 -0.18433
|
|
312 15G+3 -0.02850 0.08648 -0.18428 -0.03016 -0.14432
|
|
313 15G-3 -0.08648 0.02850 0.18652 0.00898 0.08066
|
|
314 15G+4 0.16810 -0.16810 -0.00356 0.03373 0.08340
|
|
315 15G-4 0.03699 0.03699 -0.23626 -0.02494 -0.07947
|
|
271 272 273 274 275
|
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 13.90500 13.90500 13.97027 13.97027 13.97027
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
11 9PX 0.00000 0.00000 -0.05793 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 -0.05793 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 -0.05793
|
|
14 10PX 0.00000 0.00000 -0.64338 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 -0.64338 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 -0.64338
|
|
17 11PX 0.00000 0.00000 2.47787 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 2.47787 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 2.47787
|
|
20 12PX 0.00000 0.00000 0.96804 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.96804 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.96804
|
|
23 13PX 0.00000 0.00000 -0.02270 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 -0.02270 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 -0.02270
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.26059 0.00000
|
|
28 14D-1 0.00000 0.00000 -0.26059 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 -0.26059
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.96837 0.00000
|
|
33 15D-1 0.00000 0.00000 -0.96837 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 -0.96837
|
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286 11D+2 0.00799 -0.00399 -0.36554 -0.36554 0.00000
|
|
287 11D-2 0.00000 0.20194 -0.08984 0.08984 -0.10267
|
|
288 12D 0 0.00000 -0.38672 -0.38496 0.38496 -0.76992
|
|
289 12D+1 0.25797 0.00000 -0.01394 -0.37715 0.01394
|
|
290 12D-1 0.25797 -0.25797 -0.37715 -0.01394 -0.01394
|
|
291 12D+2 -0.44654 0.22327 0.66677 0.66677 0.00000
|
|
292 12D-2 0.00000 -0.25797 -0.01394 0.01394 -0.37715
|
|
293 13F 0 0.00000 0.14600 0.06088 -0.06088 0.20160
|
|
294 13F+1 -0.02328 -0.20209 -0.12345 0.14231 -0.21687
|
|
295 13F-1 -0.02328 0.23201 0.14231 -0.12345 0.21687
|
|
296 13F+2 0.29347 -0.14254 -0.22717 -0.22717 0.00000
|
|
297 13F-2 0.00000 0.00000 -0.02329 0.02329 0.02329
|
|
298 13F+3 -0.20271 0.02814 0.15938 0.18724 -0.09098
|
|
299 13F-3 0.20271 -0.17971 -0.18724 -0.15938 -0.09098
|
|
300 14F 0 0.00000 -0.17080 -0.05671 0.05671 -0.24681
|
|
301 14F+1 0.02936 0.23854 0.15114 -0.20291 0.27236
|
|
302 14F-1 0.02936 -0.26541 -0.20291 0.15114 -0.27236
|
|
303 14F+2 -0.33572 0.16943 0.30059 0.30059 0.00000
|
|
304 14F-2 0.00000 0.00000 0.06758 -0.06758 -0.06758
|
|
305 14F+3 0.23878 -0.03127 -0.19512 -0.22890 0.13924
|
|
306 14F-3 -0.23878 0.20559 0.22890 0.19512 0.13924
|
|
307 15G 0 0.00000 0.07049 0.06147 -0.06147 0.03866
|
|
308 15G+1 -0.00917 0.21341 0.09193 -0.04738 0.18242
|
|
309 15G-1 -0.00917 -0.13951 -0.04738 0.09193 -0.18242
|
|
310 15G+2 -0.12609 0.06304 0.08956 0.08956 0.00000
|
|
311 15G-2 0.00000 0.18433 0.12797 -0.12797 0.13402
|
|
312 15G+3 0.20052 -0.08066 -0.17155 -0.12536 0.06785
|
|
313 15G-3 -0.20052 0.14432 0.12536 0.17155 0.06785
|
|
314 15G+4 0.00000 -0.08340 -0.01575 0.01575 -0.10272
|
|
315 15G-4 0.22815 -0.07947 -0.14665 -0.14665 0.00000
|
|
276 277 278 279 280
|
|
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 14.04312 14.04312 14.04312 14.08452 14.08452
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.62829 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 -0.62829 0.00000 0.00000
|
|
10 8PZ -0.62829 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 -1.11594 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 -1.11594 0.00000 0.00000
|
|
13 9PZ -1.11594 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 -1.93517 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 -1.93517 0.00000 0.00000
|
|
16 10PZ -1.93517 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 6.45469 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 6.45469 0.00000 0.00000
|
|
19 11PZ 6.45469 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 5.95062 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 5.95062 0.00000 0.00000
|
|
22 12PZ 5.95062 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.29140 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.29140 0.00000 0.00000
|
|
25 13PZ 0.29140 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 2.10169 0.00000 0.00000
|
|
28 14D-1 0.00000 2.10169 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 2.10169 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 3.92182 0.00000 0.00000
|
|
33 15D-1 0.00000 3.92182 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 3.92182 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.56956 0.00000 0.00000
|
|
38 16D-1 0.00000 0.56956 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.56956 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.21434 0.00000 0.00000
|
|
43 17D-1 0.00000 -0.21434 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 -0.21434 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 -0.54077 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.33115 0.00000 0.46101 0.00000
|
|
48 18F-1 0.00000 0.00000 0.33115 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.58314
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 -0.42751 0.00000 0.35710 0.00000
|
|
52 18F-3 0.00000 0.00000 0.42751 0.00000 0.00000
|
|
53 19F 0 -0.74856 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.45840 0.00000 0.57190 0.00000
|
|
55 19F-1 0.00000 0.00000 0.45840 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.72340
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 -0.59179 0.00000 0.44299 0.00000
|
|
59 19F-3 0.00000 0.00000 0.59179 0.00000 0.00000
|
|
60 20F 0 -0.48981 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.29994 0.00000 0.08105 0.00000
|
|
62 20F-1 0.00000 0.00000 0.29994 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.10252
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 -0.38723 0.00000 0.06278 0.00000
|
|
66 20F-3 0.00000 0.00000 0.38723 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.08637 0.00000 0.00000
|
|
69 21G-1 0.00000 -0.08637 0.00000 0.43603 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.24429 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 -0.22851 0.00000 0.00000
|
|
73 21G-3 0.00000 0.22851 0.00000 0.16481 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.46614
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.10154 0.00000 0.00000
|
|
78 22G-1 0.00000 -0.10154 0.00000 0.22609 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.28719 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 -0.26864 0.00000 0.00000
|
|
82 22G-3 0.00000 0.26864 0.00000 0.08545 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.24170
|
|
85 23H 0 -0.01894 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 -0.00194 0.00000 0.24280 0.00000
|
|
87 23H-1 0.00000 0.00000 -0.00194 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 -0.36708
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.01994 0.00000 -0.11240 0.00000
|
|
91 23H-3 0.00000 0.00000 -0.01994 0.00000 0.00000
|
|
92 23H+4 0.01262 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 -0.01079 0.00000 -0.25133 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.01079 0.00000 0.00000
|
|
96 2 H 1S -0.81264 -0.81264 -0.81264 0.00000 0.00000
|
|
97 2S 1.84701 1.84701 1.84701 0.00000 0.00000
|
|
98 3S -2.90283 -2.90283 -2.90283 0.00000 0.00000
|
|
99 4S -4.39602 -4.39602 -4.39602 0.00000 0.00000
|
|
100 5S -0.36582 -0.36582 -0.36582 0.00000 0.00000
|
|
101 6PX -0.09321 -0.10625 -0.09321 0.00000 0.02987
|
|
102 6PY -0.09321 -0.09321 -0.10625 -0.02987 -0.02987
|
|
103 6PZ -0.10625 -0.09321 -0.09321 0.02987 0.00000
|
|
104 7PX -0.11298 -0.10712 -0.11298 0.00000 0.02710
|
|
105 7PY -0.11298 -0.11298 -0.10712 -0.02710 -0.02710
|
|
106 7PZ -0.10712 -0.11298 -0.11298 0.02710 0.00000
|
|
107 8PX 0.71491 0.70697 0.71491 0.00000 -0.17137
|
|
108 8PY 0.71491 0.71491 0.70697 0.17137 0.17137
|
|
109 8PZ 0.70697 0.71491 0.71491 -0.17137 0.00000
|
|
110 9PX 1.45058 1.48777 1.45058 0.00000 -0.44508
|
|
111 9PY 1.45058 1.45058 1.48777 0.44508 0.44508
|
|
112 9PZ 1.48777 1.45058 1.45058 -0.44508 0.00000
|
|
113 10D 0 0.05547 -0.02774 -0.02774 0.52361 0.00000
|
|
114 10D+1 -0.08366 -0.08366 -0.09621 -0.25561 -0.25561
|
|
115 10D-1 -0.08366 -0.09621 -0.08366 0.00000 0.25561
|
|
116 10D+2 0.00000 0.04804 -0.04804 0.30231 0.60462
|
|
117 10D-2 -0.09621 -0.08366 -0.08366 0.25561 0.00000
|
|
118 11D 0 -0.04224 0.02112 0.02112 -0.52400 0.00000
|
|
119 11D+1 0.10772 0.10772 0.09993 0.22752 0.22752
|
|
120 11D-1 0.10772 0.09993 0.10772 0.00000 -0.22752
|
|
121 11D+2 0.00000 -0.03658 0.03658 -0.30253 -0.60507
|
|
122 11D-2 0.09993 0.10772 0.10772 -0.22752 0.00000
|
|
123 12D 0 0.03987 -0.01994 -0.01994 0.44829 0.00000
|
|
124 12D+1 -0.67973 -0.67973 -0.63080 0.14347 0.14347
|
|
125 12D-1 -0.67973 -0.63080 -0.67973 0.00000 -0.14347
|
|
126 12D+2 0.00000 0.03453 -0.03453 0.25882 0.51764
|
|
127 12D-2 -0.63080 -0.67973 -0.67973 -0.14347 0.00000
|
|
128 13F 0 0.09928 0.05761 0.05761 -0.03123 0.00000
|
|
129 13F+1 -0.05654 -0.06079 -0.01402 0.12378 0.03909
|
|
130 13F-1 -0.05654 -0.01402 -0.06079 0.00084 -0.03909
|
|
131 13F+2 0.00000 -0.02689 0.02689 0.02526 0.15657
|
|
132 13F-2 -0.16852 -0.16852 -0.16852 0.00000 0.00000
|
|
133 13F+3 0.02908 0.07848 0.06201 0.09588 -0.00922
|
|
134 13F-3 -0.02908 -0.06201 -0.07848 -0.04016 -0.00922
|
|
135 14F 0 -0.16196 -0.10368 -0.10368 0.06111 0.00000
|
|
136 14F+1 0.07701 0.09918 0.04996 -0.17823 -0.08360
|
|
137 14F-1 0.07701 0.04996 0.09918 -0.00877 0.08360
|
|
138 14F+2 0.00000 0.01711 -0.01711 -0.05842 -0.22544
|
|
139 14F-2 0.26370 0.26370 0.26370 0.00000 0.00000
|
|
140 14F+3 -0.07149 -0.12804 -0.09244 -0.13805 0.01253
|
|
141 14F-3 0.07149 0.09244 0.12804 0.08408 0.01253
|
|
142 15G 0 0.05894 0.02069 0.02069 -0.10807 0.00000
|
|
143 15G+1 0.02679 0.00421 0.02765 0.04999 0.00002
|
|
144 15G-1 0.02679 0.02765 0.00421 -0.08474 -0.00002
|
|
145 15G+2 0.00000 -0.03421 0.03421 0.09666 0.19332
|
|
146 15G-2 -0.07822 -0.04384 -0.04384 0.07073 0.00000
|
|
147 15G+3 0.03674 0.04527 0.07317 0.05672 0.07560
|
|
148 15G-3 -0.03674 -0.07317 -0.04527 -0.03203 0.07560
|
|
149 15G+4 -0.00191 0.04335 0.04335 0.12787 0.00000
|
|
150 15G-4 0.00000 0.01207 -0.01207 0.02671 -0.09059
|
|
151 3 H 1S -0.81264 0.81264 0.81264 0.00000 0.00000
|
|
152 2S 1.84701 -1.84701 -1.84701 0.00000 0.00000
|
|
153 3S -2.90283 2.90283 2.90283 0.00000 0.00000
|
|
154 4S -4.39602 4.39602 4.39602 0.00000 0.00000
|
|
155 5S -0.36582 0.36582 0.36582 0.00000 0.00000
|
|
156 6PX 0.09321 -0.10625 -0.09321 0.00000 -0.02987
|
|
157 6PY 0.09321 -0.09321 -0.10625 -0.02987 0.02987
|
|
158 6PZ -0.10625 0.09321 0.09321 -0.02987 0.00000
|
|
159 7PX 0.11298 -0.10712 -0.11298 0.00000 -0.02710
|
|
160 7PY 0.11298 -0.11298 -0.10712 -0.02710 0.02710
|
|
161 7PZ -0.10712 0.11298 0.11298 -0.02710 0.00000
|
|
162 8PX -0.71491 0.70697 0.71491 0.00000 0.17137
|
|
163 8PY -0.71491 0.71491 0.70697 0.17137 -0.17137
|
|
164 8PZ 0.70697 -0.71491 -0.71491 0.17137 0.00000
|
|
165 9PX -1.45058 1.48777 1.45058 0.00000 0.44508
|
|
166 9PY -1.45058 1.45058 1.48777 0.44508 -0.44508
|
|
167 9PZ 1.48777 -1.45058 -1.45058 0.44508 0.00000
|
|
168 10D 0 0.05547 0.02774 0.02774 -0.52361 0.00000
|
|
169 10D+1 0.08366 -0.08366 -0.09621 -0.25561 0.25561
|
|
170 10D-1 0.08366 -0.09621 -0.08366 0.00000 -0.25561
|
|
171 10D+2 0.00000 -0.04804 0.04804 -0.30231 0.60462
|
|
172 10D-2 -0.09621 0.08366 0.08366 -0.25561 0.00000
|
|
173 11D 0 -0.04224 -0.02112 -0.02112 0.52400 0.00000
|
|
174 11D+1 -0.10772 0.10772 0.09993 0.22752 -0.22752
|
|
175 11D-1 -0.10772 0.09993 0.10772 0.00000 0.22752
|
|
176 11D+2 0.00000 0.03658 -0.03658 0.30253 -0.60507
|
|
177 11D-2 0.09993 -0.10772 -0.10772 0.22752 0.00000
|
|
178 12D 0 0.03987 0.01994 0.01994 -0.44829 0.00000
|
|
179 12D+1 0.67973 -0.67973 -0.63080 0.14347 -0.14347
|
|
180 12D-1 0.67973 -0.63080 -0.67973 0.00000 0.14347
|
|
181 12D+2 0.00000 -0.03453 0.03453 -0.25882 0.51764
|
|
182 12D-2 -0.63080 0.67973 0.67973 0.14347 0.00000
|
|
183 13F 0 0.09928 -0.05761 -0.05761 0.03123 0.00000
|
|
184 13F+1 0.05654 -0.06079 -0.01402 0.12378 -0.03909
|
|
185 13F-1 0.05654 -0.01402 -0.06079 0.00084 0.03909
|
|
186 13F+2 0.00000 0.02689 -0.02689 -0.02526 0.15657
|
|
187 13F-2 -0.16852 0.16852 0.16852 0.00000 0.00000
|
|
188 13F+3 -0.02908 0.07848 0.06201 0.09588 0.00922
|
|
189 13F-3 0.02908 -0.06201 -0.07848 -0.04016 0.00922
|
|
190 14F 0 -0.16196 0.10368 0.10368 -0.06111 0.00000
|
|
191 14F+1 -0.07701 0.09918 0.04996 -0.17823 0.08360
|
|
192 14F-1 -0.07701 0.04996 0.09918 -0.00877 -0.08360
|
|
193 14F+2 0.00000 -0.01711 0.01711 0.05842 -0.22544
|
|
194 14F-2 0.26370 -0.26370 -0.26370 0.00000 0.00000
|
|
195 14F+3 0.07149 -0.12804 -0.09244 -0.13805 -0.01253
|
|
196 14F-3 -0.07149 0.09244 0.12804 0.08408 -0.01253
|
|
197 15G 0 0.05894 -0.02069 -0.02069 0.10807 0.00000
|
|
198 15G+1 -0.02679 0.00421 0.02765 0.04999 -0.00002
|
|
199 15G-1 -0.02679 0.02765 0.00421 -0.08474 0.00002
|
|
200 15G+2 0.00000 0.03421 -0.03421 -0.09666 0.19332
|
|
201 15G-2 -0.07822 0.04384 0.04384 -0.07073 0.00000
|
|
202 15G+3 -0.03674 0.04527 0.07317 0.05672 -0.07560
|
|
203 15G-3 0.03674 -0.07317 -0.04527 -0.03203 -0.07560
|
|
204 15G+4 -0.00191 -0.04335 -0.04335 -0.12787 0.00000
|
|
205 15G-4 0.00000 -0.01207 0.01207 -0.02671 -0.09059
|
|
206 4 H 1S 0.81264 0.81264 -0.81264 0.00000 0.00000
|
|
207 2S -1.84701 -1.84701 1.84701 0.00000 0.00000
|
|
208 3S 2.90283 2.90283 -2.90283 0.00000 0.00000
|
|
209 4S 4.39602 4.39602 -4.39602 0.00000 0.00000
|
|
210 5S 0.36582 0.36582 -0.36582 0.00000 0.00000
|
|
211 6PX -0.09321 -0.10625 0.09321 0.00000 0.02987
|
|
212 6PY 0.09321 0.09321 -0.10625 0.02987 0.02987
|
|
213 6PZ -0.10625 -0.09321 0.09321 0.02987 0.00000
|
|
214 7PX -0.11298 -0.10712 0.11298 0.00000 0.02710
|
|
215 7PY 0.11298 0.11298 -0.10712 0.02710 0.02710
|
|
216 7PZ -0.10712 -0.11298 0.11298 0.02710 0.00000
|
|
217 8PX 0.71491 0.70697 -0.71491 0.00000 -0.17137
|
|
218 8PY -0.71491 -0.71491 0.70697 -0.17137 -0.17137
|
|
219 8PZ 0.70697 0.71491 -0.71491 -0.17137 0.00000
|
|
220 9PX 1.45058 1.48777 -1.45058 0.00000 -0.44508
|
|
221 9PY -1.45058 -1.45058 1.48777 -0.44508 -0.44508
|
|
222 9PZ 1.48777 1.45058 -1.45058 -0.44508 0.00000
|
|
223 10D 0 -0.05547 0.02774 -0.02774 -0.52361 0.00000
|
|
224 10D+1 0.08366 0.08366 -0.09621 0.25561 0.25561
|
|
225 10D-1 -0.08366 -0.09621 0.08366 0.00000 0.25561
|
|
226 10D+2 0.00000 -0.04804 -0.04804 -0.30231 -0.60462
|
|
227 10D-2 -0.09621 -0.08366 0.08366 0.25561 0.00000
|
|
228 11D 0 0.04224 -0.02112 0.02112 0.52400 0.00000
|
|
229 11D+1 -0.10772 -0.10772 0.09993 -0.22752 -0.22752
|
|
230 11D-1 0.10772 0.09993 -0.10772 0.00000 -0.22752
|
|
231 11D+2 0.00000 0.03658 0.03658 0.30253 0.60507
|
|
232 11D-2 0.09993 0.10772 -0.10772 -0.22752 0.00000
|
|
233 12D 0 -0.03987 0.01994 -0.01994 -0.44829 0.00000
|
|
234 12D+1 0.67973 0.67973 -0.63080 -0.14347 -0.14347
|
|
235 12D-1 -0.67973 -0.63080 0.67973 0.00000 -0.14347
|
|
236 12D+2 0.00000 -0.03453 -0.03453 -0.25882 -0.51764
|
|
237 12D-2 -0.63080 -0.67973 0.67973 -0.14347 0.00000
|
|
238 13F 0 0.09928 0.05761 -0.05761 -0.03123 0.00000
|
|
239 13F+1 -0.05654 -0.06079 0.01402 0.12378 0.03909
|
|
240 13F-1 0.05654 0.01402 -0.06079 -0.00084 0.03909
|
|
241 13F+2 0.00000 -0.02689 -0.02689 0.02526 0.15657
|
|
242 13F-2 0.16852 0.16852 -0.16852 0.00000 0.00000
|
|
243 13F+3 0.02908 0.07848 -0.06201 0.09588 -0.00922
|
|
244 13F-3 0.02908 0.06201 -0.07848 0.04016 0.00922
|
|
245 14F 0 -0.16196 -0.10368 0.10368 0.06111 0.00000
|
|
246 14F+1 0.07701 0.09918 -0.04996 -0.17823 -0.08360
|
|
247 14F-1 -0.07701 -0.04996 0.09918 0.00877 -0.08360
|
|
248 14F+2 0.00000 0.01711 0.01711 -0.05842 -0.22544
|
|
249 14F-2 -0.26370 -0.26370 0.26370 0.00000 0.00000
|
|
250 14F+3 -0.07149 -0.12804 0.09244 -0.13805 0.01253
|
|
251 14F-3 -0.07149 -0.09244 0.12804 -0.08408 -0.01253
|
|
252 15G 0 -0.05894 -0.02069 0.02069 0.10807 0.00000
|
|
253 15G+1 -0.02679 -0.00421 0.02765 -0.04999 -0.00002
|
|
254 15G-1 0.02679 0.02765 -0.00421 -0.08474 -0.00002
|
|
255 15G+2 0.00000 0.03421 0.03421 -0.09666 -0.19332
|
|
256 15G-2 -0.07822 -0.04384 0.04384 0.07073 0.00000
|
|
257 15G+3 -0.03674 -0.04527 0.07317 -0.05672 -0.07560
|
|
258 15G-3 -0.03674 -0.07317 0.04527 -0.03203 0.07560
|
|
259 15G+4 0.00191 -0.04335 0.04335 -0.12787 0.00000
|
|
260 15G-4 0.00000 0.01207 0.01207 0.02671 -0.09059
|
|
261 5 H 1S 0.81264 -0.81264 0.81264 0.00000 0.00000
|
|
262 2S -1.84701 1.84701 -1.84701 0.00000 0.00000
|
|
263 3S 2.90283 -2.90283 2.90283 0.00000 0.00000
|
|
264 4S 4.39602 -4.39602 4.39602 0.00000 0.00000
|
|
265 5S 0.36582 -0.36582 0.36582 0.00000 0.00000
|
|
266 6PX 0.09321 -0.10625 0.09321 0.00000 -0.02987
|
|
267 6PY -0.09321 0.09321 -0.10625 0.02987 -0.02987
|
|
268 6PZ -0.10625 0.09321 -0.09321 -0.02987 0.00000
|
|
269 7PX 0.11298 -0.10712 0.11298 0.00000 -0.02710
|
|
270 7PY -0.11298 0.11298 -0.10712 0.02710 -0.02710
|
|
271 7PZ -0.10712 0.11298 -0.11298 -0.02710 0.00000
|
|
272 8PX -0.71491 0.70697 -0.71491 0.00000 0.17137
|
|
273 8PY 0.71491 -0.71491 0.70697 -0.17137 0.17137
|
|
274 8PZ 0.70697 -0.71491 0.71491 0.17137 0.00000
|
|
275 9PX -1.45058 1.48777 -1.45058 0.00000 0.44508
|
|
276 9PY 1.45058 -1.45058 1.48777 -0.44508 0.44508
|
|
277 9PZ 1.48777 -1.45058 1.45058 0.44508 0.00000
|
|
278 10D 0 -0.05547 -0.02774 0.02774 0.52361 0.00000
|
|
279 10D+1 -0.08366 0.08366 -0.09621 0.25561 -0.25561
|
|
280 10D-1 0.08366 -0.09621 0.08366 0.00000 -0.25561
|
|
281 10D+2 0.00000 0.04804 0.04804 0.30231 -0.60462
|
|
282 10D-2 -0.09621 0.08366 -0.08366 -0.25561 0.00000
|
|
283 11D 0 0.04224 0.02112 -0.02112 -0.52400 0.00000
|
|
284 11D+1 0.10772 -0.10772 0.09993 -0.22752 0.22752
|
|
285 11D-1 -0.10772 0.09993 -0.10772 0.00000 0.22752
|
|
286 11D+2 0.00000 -0.03658 -0.03658 -0.30253 0.60507
|
|
287 11D-2 0.09993 -0.10772 0.10772 0.22752 0.00000
|
|
288 12D 0 -0.03987 -0.01994 0.01994 0.44829 0.00000
|
|
289 12D+1 -0.67973 0.67973 -0.63080 -0.14347 0.14347
|
|
290 12D-1 0.67973 -0.63080 0.67973 0.00000 0.14347
|
|
291 12D+2 0.00000 0.03453 0.03453 0.25882 -0.51764
|
|
292 12D-2 -0.63080 0.67973 -0.67973 0.14347 0.00000
|
|
293 13F 0 0.09928 -0.05761 0.05761 0.03123 0.00000
|
|
294 13F+1 0.05654 -0.06079 0.01402 0.12378 -0.03909
|
|
295 13F-1 -0.05654 0.01402 -0.06079 -0.00084 -0.03909
|
|
296 13F+2 0.00000 0.02689 0.02689 -0.02526 0.15657
|
|
297 13F-2 0.16852 -0.16852 0.16852 0.00000 0.00000
|
|
298 13F+3 -0.02908 0.07848 -0.06201 0.09588 0.00922
|
|
299 13F-3 -0.02908 0.06201 -0.07848 0.04016 -0.00922
|
|
300 14F 0 -0.16196 0.10368 -0.10368 -0.06111 0.00000
|
|
301 14F+1 -0.07701 0.09918 -0.04996 -0.17823 0.08360
|
|
302 14F-1 0.07701 -0.04996 0.09918 0.00877 0.08360
|
|
303 14F+2 0.00000 -0.01711 -0.01711 0.05842 -0.22544
|
|
304 14F-2 -0.26370 0.26370 -0.26370 0.00000 0.00000
|
|
305 14F+3 0.07149 -0.12804 0.09244 -0.13805 -0.01253
|
|
306 14F-3 0.07149 -0.09244 0.12804 -0.08408 0.01253
|
|
307 15G 0 -0.05894 0.02069 -0.02069 -0.10807 0.00000
|
|
308 15G+1 0.02679 -0.00421 0.02765 -0.04999 0.00002
|
|
309 15G-1 -0.02679 0.02765 -0.00421 -0.08474 0.00002
|
|
310 15G+2 0.00000 -0.03421 -0.03421 0.09666 -0.19332
|
|
311 15G-2 -0.07822 0.04384 -0.04384 -0.07073 0.00000
|
|
312 15G+3 0.03674 -0.04527 0.07317 -0.05672 0.07560
|
|
313 15G-3 0.03674 -0.07317 0.04527 -0.03203 -0.07560
|
|
314 15G+4 0.00191 0.04335 -0.04335 0.12787 0.00000
|
|
315 15G-4 0.00000 -0.01207 -0.01207 -0.02671 -0.09059
|
|
281 282 283 284 285
|
|
(T1)--V (E)--V (E)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 14.08452 14.09182 14.09182 14.11548 14.11548
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 -0.04007
|
|
9 8PY 0.00000 0.00000 0.00000 -0.04007 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 -0.12177
|
|
12 9PY 0.00000 0.00000 0.00000 -0.12177 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 -0.60194
|
|
15 10PY 0.00000 0.00000 0.00000 -0.60194 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 2.23865
|
|
18 11PY 0.00000 0.00000 0.00000 2.23865 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.68520
|
|
21 12PY 0.00000 0.00000 0.00000 0.68520 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 -0.03024
|
|
24 13PY 0.00000 0.00000 0.00000 -0.03024 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.24790 -0.10147 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 -0.45244 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 -0.45244
|
|
29 14D+2 0.00000 0.10147 0.24790 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 1.09919 -0.44992 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 -0.65331 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 -0.65331
|
|
34 15D+2 0.00000 0.44992 1.09919 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.13588 -0.05562 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.18761 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.18761
|
|
39 16D+2 0.00000 0.05562 0.13588 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 -0.14486 0.05929 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 -0.01721 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 -0.01721
|
|
44 17D+2 0.00000 -0.05929 -0.14486 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 -0.32051
|
|
48 18F-1 0.46101 0.00000 0.00000 -0.32051 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.41378
|
|
52 18F-3 -0.35710 0.00000 0.00000 -0.41378 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 -0.37644
|
|
55 19F-1 0.57190 0.00000 0.00000 -0.37644 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.48599
|
|
59 19F-3 -0.44299 0.00000 0.00000 -0.48599 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 -0.02899
|
|
62 20F-1 0.08105 0.00000 0.00000 -0.02899 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.03743
|
|
66 20F-3 -0.06278 0.00000 0.00000 -0.03743 0.00000
|
|
67 21G 0 0.00000 0.21256 -0.08701 0.00000 0.00000
|
|
68 21G+1 0.43603 0.00000 0.00000 -0.02399 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 -0.02399
|
|
70 21G+2 0.00000 -0.13479 -0.32930 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 -0.16481 0.00000 0.00000 -0.06346 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.06346
|
|
74 21G+4 0.00000 -0.25151 0.10295 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 -0.18535 0.07587 0.00000 0.00000
|
|
77 22G+1 0.22609 0.00000 0.00000 -0.15995 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 -0.15995
|
|
79 22G+2 0.00000 0.11753 0.28714 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 -0.08545 0.00000 0.00000 -0.42320 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.42320
|
|
83 22G+4 0.00000 0.21931 -0.08977 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 -0.03662
|
|
87 23H-1 0.24280 0.00000 0.00000 -0.03662 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.26318 -0.10772 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.17200
|
|
91 23H-3 0.11240 0.00000 0.00000 -0.17200 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.10772 0.26318 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 -0.11229
|
|
95 23H-5 -0.25133 0.00000 0.00000 -0.11229 0.00000
|
|
96 2 H 1S 0.00000 0.00000 0.00000 -0.05998 -0.05998
|
|
97 2S 0.00000 0.00000 0.00000 0.15159 0.15159
|
|
98 3S 0.00000 0.00000 0.00000 0.06108 0.06108
|
|
99 4S 0.00000 0.00000 0.00000 -0.41421 -0.41421
|
|
100 5S 0.00000 0.00000 0.00000 0.01153 0.01153
|
|
101 6PX -0.02987 -0.00472 0.03471 -0.03058 0.04321
|
|
102 6PY 0.00000 -0.02770 -0.02144 0.04321 -0.03058
|
|
103 6PZ 0.02987 0.03242 -0.01327 -0.03058 -0.03058
|
|
104 7PX -0.02710 -0.00315 0.02318 -0.03253 0.01804
|
|
105 7PY 0.00000 -0.01850 -0.01432 0.01804 -0.03253
|
|
106 7PZ 0.02710 0.02165 -0.00886 -0.03253 -0.03253
|
|
107 8PX 0.17137 0.02192 -0.16129 0.15852 -0.16483
|
|
108 8PY 0.00000 0.12872 0.09963 -0.16483 0.15852
|
|
109 8PZ -0.17137 -0.15064 0.06166 0.15852 0.15852
|
|
110 9PX 0.44508 0.03431 -0.25246 0.51394 -0.26218
|
|
111 9PY 0.00000 0.20148 0.15595 -0.26218 0.51394
|
|
112 9PZ -0.44508 -0.23580 0.09652 0.51394 0.51394
|
|
113 10D 0 0.52361 -0.55593 0.22756 0.18052 0.18052
|
|
114 10D+1 0.00000 0.24738 0.19147 -0.49744 0.21368
|
|
115 10D-1 -0.25561 0.04213 -0.30998 0.21368 -0.49744
|
|
116 10D+2 -0.30231 -0.22756 -0.55593 0.31268 -0.31268
|
|
117 10D-2 0.25561 -0.28951 0.11850 0.21368 0.21368
|
|
118 11D 0 -0.52400 0.53643 -0.21957 -0.16490 -0.16490
|
|
119 11D+1 0.00000 -0.25952 -0.20086 0.51497 -0.22851
|
|
120 11D-1 0.22752 -0.04419 0.32518 -0.22851 0.51497
|
|
121 11D+2 0.30253 0.21957 0.53643 -0.28562 0.28562
|
|
122 11D-2 -0.22752 0.30371 -0.12432 -0.22851 -0.22851
|
|
123 12D 0 0.44829 -0.04039 0.01653 -0.11860 -0.11860
|
|
124 12D+1 0.00000 0.34733 0.26883 -0.67691 0.15634
|
|
125 12D-1 0.14347 0.05915 -0.43521 0.15634 -0.67691
|
|
126 12D+2 -0.25882 -0.01653 -0.04039 -0.20542 0.20542
|
|
127 12D-2 -0.14347 -0.40648 0.16638 0.15634 0.15634
|
|
128 13F 0 -0.03123 -0.08565 0.03506 0.01139 0.01139
|
|
129 13F+1 0.00084 0.12805 0.07460 -0.15407 0.01166
|
|
130 13F-1 0.12378 0.03899 -0.14297 0.01166 -0.15407
|
|
131 13F+2 -0.02526 0.06561 0.16030 -0.18606 0.18606
|
|
132 13F-2 0.00000 0.00000 0.00000 0.03271 0.03271
|
|
133 13F+3 0.04016 0.11495 -0.05822 -0.10493 -0.01506
|
|
134 13F-3 -0.09588 -0.12278 0.03909 0.01506 0.10493
|
|
135 14F 0 0.06111 0.04217 -0.01726 -0.00255 -0.00255
|
|
136 14F+1 -0.00877 -0.18337 -0.05308 0.19917 0.03160
|
|
137 14F-1 -0.17823 -0.09352 0.16642 0.03160 0.19917
|
|
138 14F+2 0.05842 -0.09049 -0.22108 0.24996 -0.24996
|
|
139 14F-2 0.00000 0.00000 0.00000 0.01059 0.01059
|
|
140 14F+3 -0.08408 -0.14980 0.01600 0.15105 -0.04079
|
|
141 14F-3 0.13805 0.11802 -0.09363 0.04079 -0.15105
|
|
142 15G 0 -0.10807 -0.04243 0.01737 0.03392 0.03392
|
|
143 15G+1 -0.08474 0.08706 -0.06539 -0.03636 -0.05606
|
|
144 15G-1 0.04999 0.10792 -0.01442 -0.05606 -0.03636
|
|
145 15G+2 -0.09666 0.02690 0.06573 -0.07073 0.07073
|
|
146 15G-2 0.07073 0.07545 -0.03088 -0.07549 -0.07549
|
|
147 15G+3 0.03203 0.03602 0.07806 -0.09619 0.10189
|
|
148 15G-3 -0.05672 0.02905 0.08091 -0.10189 0.09619
|
|
149 15G+4 0.12787 0.05020 -0.02055 -0.02480 -0.02480
|
|
150 15G-4 -0.02671 0.04252 0.10388 -0.08846 0.08846
|
|
151 3 H 1S 0.00000 0.00000 0.00000 0.05998 0.05998
|
|
152 2S 0.00000 0.00000 0.00000 -0.15159 -0.15159
|
|
153 3S 0.00000 0.00000 0.00000 -0.06108 -0.06108
|
|
154 4S 0.00000 0.00000 0.00000 0.41421 0.41421
|
|
155 5S 0.00000 0.00000 0.00000 -0.01153 -0.01153
|
|
156 6PX -0.02987 0.00472 -0.03471 -0.03058 0.04321
|
|
157 6PY 0.00000 0.02770 0.02144 0.04321 -0.03058
|
|
158 6PZ -0.02987 0.03242 -0.01327 0.03058 0.03058
|
|
159 7PX -0.02710 0.00315 -0.02318 -0.03253 0.01804
|
|
160 7PY 0.00000 0.01850 0.01432 0.01804 -0.03253
|
|
161 7PZ -0.02710 0.02165 -0.00886 0.03253 0.03253
|
|
162 8PX 0.17137 -0.02192 0.16129 0.15852 -0.16483
|
|
163 8PY 0.00000 -0.12872 -0.09963 -0.16483 0.15852
|
|
164 8PZ 0.17137 -0.15064 0.06166 -0.15852 -0.15852
|
|
165 9PX 0.44508 -0.03431 0.25246 0.51394 -0.26218
|
|
166 9PY 0.00000 -0.20148 -0.15595 -0.26218 0.51394
|
|
167 9PZ 0.44508 -0.23580 0.09652 -0.51394 -0.51394
|
|
168 10D 0 -0.52361 -0.55593 0.22756 -0.18052 -0.18052
|
|
169 10D+1 0.00000 -0.24738 -0.19147 -0.49744 0.21368
|
|
170 10D-1 -0.25561 -0.04213 0.30998 0.21368 -0.49744
|
|
171 10D+2 0.30231 -0.22756 -0.55593 -0.31268 0.31268
|
|
172 10D-2 -0.25561 -0.28951 0.11850 -0.21368 -0.21368
|
|
173 11D 0 0.52400 0.53643 -0.21957 0.16490 0.16490
|
|
174 11D+1 0.00000 0.25952 0.20086 0.51497 -0.22851
|
|
175 11D-1 0.22752 0.04419 -0.32518 -0.22851 0.51497
|
|
176 11D+2 -0.30253 0.21957 0.53643 0.28562 -0.28562
|
|
177 11D-2 0.22752 0.30371 -0.12432 0.22851 0.22851
|
|
178 12D 0 -0.44829 -0.04039 0.01653 0.11860 0.11860
|
|
179 12D+1 0.00000 -0.34733 -0.26883 -0.67691 0.15634
|
|
180 12D-1 0.14347 -0.05915 0.43521 0.15634 -0.67691
|
|
181 12D+2 0.25882 -0.01653 -0.04039 0.20542 -0.20542
|
|
182 12D-2 0.14347 -0.40648 0.16638 -0.15634 -0.15634
|
|
183 13F 0 0.03123 -0.08565 0.03506 -0.01139 -0.01139
|
|
184 13F+1 0.00084 -0.12805 -0.07460 -0.15407 0.01166
|
|
185 13F-1 0.12378 -0.03899 0.14297 0.01166 -0.15407
|
|
186 13F+2 0.02526 0.06561 0.16030 0.18606 -0.18606
|
|
187 13F-2 0.00000 0.00000 0.00000 -0.03271 -0.03271
|
|
188 13F+3 0.04016 -0.11495 0.05822 -0.10493 -0.01506
|
|
189 13F-3 -0.09588 0.12278 -0.03909 0.01506 0.10493
|
|
190 14F 0 -0.06111 0.04217 -0.01726 0.00255 0.00255
|
|
191 14F+1 -0.00877 0.18337 0.05308 0.19917 0.03160
|
|
192 14F-1 -0.17823 0.09352 -0.16642 0.03160 0.19917
|
|
193 14F+2 -0.05842 -0.09049 -0.22108 -0.24996 0.24996
|
|
194 14F-2 0.00000 0.00000 0.00000 -0.01059 -0.01059
|
|
195 14F+3 -0.08408 0.14980 -0.01600 0.15105 -0.04079
|
|
196 14F-3 0.13805 -0.11802 0.09363 0.04079 -0.15105
|
|
197 15G 0 0.10807 -0.04243 0.01737 -0.03392 -0.03392
|
|
198 15G+1 -0.08474 -0.08706 0.06539 -0.03636 -0.05606
|
|
199 15G-1 0.04999 -0.10792 0.01442 -0.05606 -0.03636
|
|
200 15G+2 0.09666 0.02690 0.06573 0.07073 -0.07073
|
|
201 15G-2 -0.07073 0.07545 -0.03088 0.07549 0.07549
|
|
202 15G+3 0.03203 -0.03602 -0.07806 -0.09619 0.10189
|
|
203 15G-3 -0.05672 -0.02905 -0.08091 -0.10189 0.09619
|
|
204 15G+4 -0.12787 0.05020 -0.02055 0.02480 0.02480
|
|
205 15G-4 0.02671 0.04252 0.10388 0.08846 -0.08846
|
|
206 4 H 1S 0.00000 0.00000 0.00000 -0.05998 0.05998
|
|
207 2S 0.00000 0.00000 0.00000 0.15159 -0.15159
|
|
208 3S 0.00000 0.00000 0.00000 0.06108 -0.06108
|
|
209 4S 0.00000 0.00000 0.00000 -0.41421 0.41421
|
|
210 5S 0.00000 0.00000 0.00000 0.01153 -0.01153
|
|
211 6PX 0.02987 0.00472 -0.03471 0.03058 0.04321
|
|
212 6PY 0.00000 -0.02770 -0.02144 0.04321 0.03058
|
|
213 6PZ -0.02987 -0.03242 0.01327 0.03058 -0.03058
|
|
214 7PX 0.02710 0.00315 -0.02318 0.03253 0.01804
|
|
215 7PY 0.00000 -0.01850 -0.01432 0.01804 0.03253
|
|
216 7PZ -0.02710 -0.02165 0.00886 0.03253 -0.03253
|
|
217 8PX -0.17137 -0.02192 0.16129 -0.15852 -0.16483
|
|
218 8PY 0.00000 0.12872 0.09963 -0.16483 -0.15852
|
|
219 8PZ 0.17137 0.15064 -0.06166 -0.15852 0.15852
|
|
220 9PX -0.44508 -0.03431 0.25246 -0.51394 -0.26218
|
|
221 9PY 0.00000 0.20148 0.15595 -0.26218 -0.51394
|
|
222 9PZ 0.44508 0.23580 -0.09652 -0.51394 0.51394
|
|
223 10D 0 0.52361 -0.55593 0.22756 0.18052 -0.18052
|
|
224 10D+1 0.00000 0.24738 0.19147 -0.49744 -0.21368
|
|
225 10D-1 0.25561 -0.04213 0.30998 -0.21368 -0.49744
|
|
226 10D+2 -0.30231 -0.22756 -0.55593 0.31268 0.31268
|
|
227 10D-2 -0.25561 0.28951 -0.11850 -0.21368 0.21368
|
|
228 11D 0 -0.52400 0.53643 -0.21957 -0.16490 0.16490
|
|
229 11D+1 0.00000 -0.25952 -0.20086 0.51497 0.22851
|
|
230 11D-1 -0.22752 0.04419 -0.32518 0.22851 0.51497
|
|
231 11D+2 0.30253 0.21957 0.53643 -0.28562 -0.28562
|
|
232 11D-2 0.22752 -0.30371 0.12432 0.22851 -0.22851
|
|
233 12D 0 0.44829 -0.04039 0.01653 -0.11860 0.11860
|
|
234 12D+1 0.00000 0.34733 0.26883 -0.67691 -0.15634
|
|
235 12D-1 -0.14347 -0.05915 0.43521 -0.15634 -0.67691
|
|
236 12D+2 -0.25882 -0.01653 -0.04039 -0.20542 -0.20542
|
|
237 12D-2 0.14347 0.40648 -0.16638 -0.15634 0.15634
|
|
238 13F 0 0.03123 0.08565 -0.03506 -0.01139 0.01139
|
|
239 13F+1 -0.00084 -0.12805 -0.07460 0.15407 0.01166
|
|
240 13F-1 0.12378 0.03899 -0.14297 0.01166 0.15407
|
|
241 13F+2 0.02526 -0.06561 -0.16030 0.18606 0.18606
|
|
242 13F-2 0.00000 0.00000 0.00000 0.03271 -0.03271
|
|
243 13F+3 -0.04016 -0.11495 0.05822 0.10493 -0.01506
|
|
244 13F-3 -0.09588 -0.12278 0.03909 0.01506 -0.10493
|
|
245 14F 0 -0.06111 -0.04217 0.01726 0.00255 -0.00255
|
|
246 14F+1 0.00877 0.18337 0.05308 -0.19917 0.03160
|
|
247 14F-1 -0.17823 -0.09352 0.16642 0.03160 -0.19917
|
|
248 14F+2 -0.05842 0.09049 0.22108 -0.24996 -0.24996
|
|
249 14F-2 0.00000 0.00000 0.00000 0.01059 -0.01059
|
|
250 14F+3 0.08408 0.14980 -0.01600 -0.15105 -0.04079
|
|
251 14F-3 0.13805 0.11802 -0.09363 0.04079 0.15105
|
|
252 15G 0 -0.10807 -0.04243 0.01737 0.03392 -0.03392
|
|
253 15G+1 -0.08474 0.08706 -0.06539 -0.03636 0.05606
|
|
254 15G-1 -0.04999 -0.10792 0.01442 0.05606 -0.03636
|
|
255 15G+2 -0.09666 0.02690 0.06573 -0.07073 -0.07073
|
|
256 15G-2 -0.07073 -0.07545 0.03088 0.07549 -0.07549
|
|
257 15G+3 0.03203 0.03602 0.07806 -0.09619 -0.10189
|
|
258 15G-3 0.05672 -0.02905 -0.08091 0.10189 0.09619
|
|
259 15G+4 0.12787 0.05020 -0.02055 -0.02480 0.02480
|
|
260 15G-4 0.02671 -0.04252 -0.10388 0.08846 0.08846
|
|
261 5 H 1S 0.00000 0.00000 0.00000 0.05998 -0.05998
|
|
262 2S 0.00000 0.00000 0.00000 -0.15159 0.15159
|
|
263 3S 0.00000 0.00000 0.00000 -0.06108 0.06108
|
|
264 4S 0.00000 0.00000 0.00000 0.41421 -0.41421
|
|
265 5S 0.00000 0.00000 0.00000 -0.01153 0.01153
|
|
266 6PX 0.02987 -0.00472 0.03471 0.03058 0.04321
|
|
267 6PY 0.00000 0.02770 0.02144 0.04321 0.03058
|
|
268 6PZ 0.02987 -0.03242 0.01327 -0.03058 0.03058
|
|
269 7PX 0.02710 -0.00315 0.02318 0.03253 0.01804
|
|
270 7PY 0.00000 0.01850 0.01432 0.01804 0.03253
|
|
271 7PZ 0.02710 -0.02165 0.00886 -0.03253 0.03253
|
|
272 8PX -0.17137 0.02192 -0.16129 -0.15852 -0.16483
|
|
273 8PY 0.00000 -0.12872 -0.09963 -0.16483 -0.15852
|
|
274 8PZ -0.17137 0.15064 -0.06166 0.15852 -0.15852
|
|
275 9PX -0.44508 0.03431 -0.25246 -0.51394 -0.26218
|
|
276 9PY 0.00000 -0.20148 -0.15595 -0.26218 -0.51394
|
|
277 9PZ -0.44508 0.23580 -0.09652 0.51394 -0.51394
|
|
278 10D 0 -0.52361 -0.55593 0.22756 -0.18052 0.18052
|
|
279 10D+1 0.00000 -0.24738 -0.19147 -0.49744 -0.21368
|
|
280 10D-1 0.25561 0.04213 -0.30998 -0.21368 -0.49744
|
|
281 10D+2 0.30231 -0.22756 -0.55593 -0.31268 -0.31268
|
|
282 10D-2 0.25561 0.28951 -0.11850 0.21368 -0.21368
|
|
283 11D 0 0.52400 0.53643 -0.21957 0.16490 -0.16490
|
|
284 11D+1 0.00000 0.25952 0.20086 0.51497 0.22851
|
|
285 11D-1 -0.22752 -0.04419 0.32518 0.22851 0.51497
|
|
286 11D+2 -0.30253 0.21957 0.53643 0.28562 0.28562
|
|
287 11D-2 -0.22752 -0.30371 0.12432 -0.22851 0.22851
|
|
288 12D 0 -0.44829 -0.04039 0.01653 0.11860 -0.11860
|
|
289 12D+1 0.00000 -0.34733 -0.26883 -0.67691 -0.15634
|
|
290 12D-1 -0.14347 0.05915 -0.43521 -0.15634 -0.67691
|
|
291 12D+2 0.25882 -0.01653 -0.04039 0.20542 0.20542
|
|
292 12D-2 -0.14347 0.40648 -0.16638 0.15634 -0.15634
|
|
293 13F 0 -0.03123 0.08565 -0.03506 0.01139 -0.01139
|
|
294 13F+1 -0.00084 0.12805 0.07460 0.15407 0.01166
|
|
295 13F-1 0.12378 -0.03899 0.14297 0.01166 0.15407
|
|
296 13F+2 -0.02526 -0.06561 -0.16030 -0.18606 -0.18606
|
|
297 13F-2 0.00000 0.00000 0.00000 -0.03271 0.03271
|
|
298 13F+3 -0.04016 0.11495 -0.05822 0.10493 -0.01506
|
|
299 13F-3 -0.09588 0.12278 -0.03909 0.01506 -0.10493
|
|
300 14F 0 0.06111 -0.04217 0.01726 -0.00255 0.00255
|
|
301 14F+1 0.00877 -0.18337 -0.05308 -0.19917 0.03160
|
|
302 14F-1 -0.17823 0.09352 -0.16642 0.03160 -0.19917
|
|
303 14F+2 0.05842 0.09049 0.22108 0.24996 0.24996
|
|
304 14F-2 0.00000 0.00000 0.00000 -0.01059 0.01059
|
|
305 14F+3 0.08408 -0.14980 0.01600 -0.15105 -0.04079
|
|
306 14F-3 0.13805 -0.11802 0.09363 0.04079 0.15105
|
|
307 15G 0 0.10807 -0.04243 0.01737 -0.03392 0.03392
|
|
308 15G+1 -0.08474 -0.08706 0.06539 -0.03636 0.05606
|
|
309 15G-1 -0.04999 0.10792 -0.01442 0.05606 -0.03636
|
|
310 15G+2 0.09666 0.02690 0.06573 0.07073 0.07073
|
|
311 15G-2 0.07073 -0.07545 0.03088 -0.07549 0.07549
|
|
312 15G+3 0.03203 -0.03602 -0.07806 -0.09619 -0.10189
|
|
313 15G-3 0.05672 0.02905 0.08091 0.10189 0.09619
|
|
314 15G+4 -0.12787 0.05020 -0.02055 0.02480 -0.02480
|
|
315 15G-4 -0.02671 -0.04252 -0.10388 -0.08846 -0.08846
|
|
286 287 288 289 290
|
|
(T2)--V (A1)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 14.11548 14.30990 14.54176 14.54176 14.54176
|
|
1 1 Si 1S 0.00000 -0.01084 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.42434 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -2.66422 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 1.27736 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 23.07429 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 1.97227 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ -0.04007 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ -0.12177 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ -0.60194 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 2.23865 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.68520 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ -0.03024 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 -0.45244 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 -0.65331 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.18761 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 -0.01721 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.52339 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 -0.22348 0.00000
|
|
48 18F-1 0.00000 0.00000 -0.22348 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 -0.28269
|
|
50 18F-2 0.00000 1.39624 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 -0.17311 0.00000
|
|
52 18F-3 0.00000 0.00000 0.17311 0.00000 0.00000
|
|
53 19F 0 0.61473 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 -0.17962 0.00000
|
|
55 19F-1 0.00000 0.00000 -0.17962 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 -0.22720
|
|
57 19F-2 0.00000 1.58758 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 -0.13913 0.00000
|
|
59 19F-3 0.00000 0.00000 0.13913 0.00000 0.00000
|
|
60 20F 0 0.04735 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.29415 0.00000
|
|
62 20F-1 0.00000 0.00000 0.29415 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.37207
|
|
64 20F-2 0.00000 0.65465 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.22785 0.00000
|
|
66 20F-3 0.00000 0.00000 -0.22785 0.00000 0.00000
|
|
67 21G 0 0.00000 -0.30000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.03427 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 -0.03427 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.06784 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.01295 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 -0.01295 0.00000
|
|
74 21G+4 0.00000 -0.25355 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 -0.03663
|
|
76 22G 0 0.00000 -0.14412 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.41913 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.41913 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.45242 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 -0.15842 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.15842 0.00000
|
|
83 22G+4 0.00000 -0.12181 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.44807
|
|
85 23H 0 -0.18645 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.18082 0.00000
|
|
87 23H-1 0.00000 0.00000 0.18082 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 -0.27338
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 -0.08371 0.00000
|
|
91 23H-3 0.00000 0.00000 0.08371 0.00000 0.00000
|
|
92 23H+4 0.09365 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 -0.18717 0.00000
|
|
95 23H-5 0.00000 0.00000 -0.18717 0.00000 0.00000
|
|
96 2 H 1S -0.05998 -0.72342 0.00000 0.00000 0.00000
|
|
97 2S 0.15159 1.67533 0.00000 0.00000 0.00000
|
|
98 3S 0.06108 -2.74241 0.00000 0.00000 0.00000
|
|
99 4S -0.41421 -6.32645 0.00000 0.00000 0.00000
|
|
100 5S 0.01153 -0.18338 0.00000 0.00000 0.00000
|
|
101 6PX -0.03058 -0.08282 -0.03267 0.00000 0.03267
|
|
102 6PY -0.03058 -0.08282 0.00000 -0.03267 -0.03267
|
|
103 6PZ 0.04321 -0.08282 0.03267 0.03267 0.00000
|
|
104 7PX -0.03253 -0.07659 -0.02033 0.00000 0.02033
|
|
105 7PY -0.03253 -0.07659 0.00000 -0.02033 -0.02033
|
|
106 7PZ 0.01804 -0.07659 0.02033 0.02033 0.00000
|
|
107 8PX 0.15852 0.52581 0.14314 0.00000 -0.14314
|
|
108 8PY 0.15852 0.52581 0.00000 0.14314 0.14314
|
|
109 8PZ -0.16483 0.52581 -0.14314 -0.14314 0.00000
|
|
110 9PX 0.51394 1.99619 -0.23915 0.00000 0.23915
|
|
111 9PY 0.51394 1.99619 0.00000 -0.23915 -0.23915
|
|
112 9PZ -0.26218 1.99619 0.23915 0.23915 0.00000
|
|
113 10D 0 -0.36105 0.00000 -0.46841 -0.46841 0.00000
|
|
114 10D+1 0.21368 -0.22683 0.00000 -0.38032 -0.38032
|
|
115 10D-1 0.21368 -0.22683 -0.38032 0.00000 0.38032
|
|
116 10D+2 0.00000 0.00000 0.27044 -0.27044 -0.54088
|
|
117 10D-2 -0.49744 -0.22683 0.38032 0.38032 0.00000
|
|
118 11D 0 0.32981 0.00000 0.51610 0.51610 0.00000
|
|
119 11D+1 -0.22851 0.27202 0.00000 0.40244 0.40244
|
|
120 11D-1 -0.22851 0.27202 0.40244 0.00000 -0.40244
|
|
121 11D+2 0.00000 0.00000 -0.29797 0.29797 0.59594
|
|
122 11D-2 0.51497 0.27202 -0.40244 -0.40244 0.00000
|
|
123 12D 0 0.23720 0.00000 -0.28457 -0.28457 0.00000
|
|
124 12D+1 0.15634 -0.75329 0.00000 -0.09606 -0.09606
|
|
125 12D-1 0.15634 -0.75329 -0.09606 0.00000 0.09606
|
|
126 12D+2 0.00000 0.00000 0.16429 -0.16429 -0.32859
|
|
127 12D-2 -0.67691 -0.75329 0.09606 0.09606 0.00000
|
|
128 13F 0 -0.01905 0.08529 -0.06035 -0.06035 0.00000
|
|
129 13F+1 0.14012 -0.05223 -0.03113 0.01270 0.04279
|
|
130 13F-1 0.14012 -0.05223 0.01270 -0.03113 -0.04279
|
|
131 13F+2 0.00000 0.00000 -0.00737 0.00737 0.01606
|
|
132 13F-2 0.03271 -0.17954 0.00000 0.00000 0.00000
|
|
133 13F+3 0.12294 0.06743 0.05223 0.00984 -0.04320
|
|
134 13F-3 -0.12294 -0.06743 -0.00984 -0.05223 -0.04320
|
|
135 14F 0 -0.05160 -0.14398 0.07803 0.07803 0.00000
|
|
136 14F+1 -0.19605 0.08817 0.00517 -0.09819 -0.09040
|
|
137 14F-1 -0.19605 0.08817 -0.09819 0.00517 0.09040
|
|
138 14F+2 0.00000 0.00000 0.05390 -0.05390 -0.12420
|
|
139 14F-2 0.01059 0.29454 0.00000 0.00000 0.00000
|
|
140 14F+3 -0.15508 -0.11382 -0.09470 -0.07606 0.02868
|
|
141 14F-3 0.15508 0.11382 0.07606 0.09470 0.02868
|
|
142 15G 0 -0.04516 0.06469 -0.10525 -0.10525 0.00000
|
|
143 15G+1 0.10943 0.03372 -0.01062 0.04837 0.01930
|
|
144 15G-1 0.10943 0.03372 0.04837 -0.01062 -0.01930
|
|
145 15G+2 0.00000 0.00000 -0.09414 0.09414 0.18828
|
|
146 15G-2 0.10283 -0.09538 0.09571 0.09571 0.00000
|
|
147 15G+3 0.03933 0.08922 0.00402 0.08403 0.09502
|
|
148 15G-3 -0.03933 -0.08922 -0.08403 -0.00402 0.09502
|
|
149 15G+4 0.06877 0.05467 0.12453 0.12453 0.00000
|
|
150 15G-4 0.00000 0.00000 -0.01554 0.01554 -0.01136
|
|
151 3 H 1S -0.05998 -0.72342 0.00000 0.00000 0.00000
|
|
152 2S 0.15159 1.67533 0.00000 0.00000 0.00000
|
|
153 3S 0.06108 -2.74241 0.00000 0.00000 0.00000
|
|
154 4S -0.41421 -6.32645 0.00000 0.00000 0.00000
|
|
155 5S 0.01153 -0.18338 0.00000 0.00000 0.00000
|
|
156 6PX 0.03058 0.08282 -0.03267 0.00000 -0.03267
|
|
157 6PY 0.03058 0.08282 0.00000 -0.03267 0.03267
|
|
158 6PZ 0.04321 -0.08282 -0.03267 -0.03267 0.00000
|
|
159 7PX 0.03253 0.07659 -0.02033 0.00000 -0.02033
|
|
160 7PY 0.03253 0.07659 0.00000 -0.02033 0.02033
|
|
161 7PZ 0.01804 -0.07659 -0.02033 -0.02033 0.00000
|
|
162 8PX -0.15852 -0.52581 0.14314 0.00000 0.14314
|
|
163 8PY -0.15852 -0.52581 0.00000 0.14314 -0.14314
|
|
164 8PZ -0.16483 0.52581 0.14314 0.14314 0.00000
|
|
165 9PX -0.51394 -1.99619 -0.23915 0.00000 -0.23915
|
|
166 9PY -0.51394 -1.99619 0.00000 -0.23915 0.23915
|
|
167 9PZ -0.26218 1.99619 -0.23915 -0.23915 0.00000
|
|
168 10D 0 -0.36105 0.00000 0.46841 0.46841 0.00000
|
|
169 10D+1 -0.21368 0.22683 0.00000 -0.38032 0.38032
|
|
170 10D-1 -0.21368 0.22683 -0.38032 0.00000 -0.38032
|
|
171 10D+2 0.00000 0.00000 -0.27044 0.27044 -0.54088
|
|
172 10D-2 -0.49744 -0.22683 -0.38032 -0.38032 0.00000
|
|
173 11D 0 0.32981 0.00000 -0.51610 -0.51610 0.00000
|
|
174 11D+1 0.22851 -0.27202 0.00000 0.40244 -0.40244
|
|
175 11D-1 0.22851 -0.27202 0.40244 0.00000 0.40244
|
|
176 11D+2 0.00000 0.00000 0.29797 -0.29797 0.59594
|
|
177 11D-2 0.51497 0.27202 0.40244 0.40244 0.00000
|
|
178 12D 0 0.23720 0.00000 0.28457 0.28457 0.00000
|
|
179 12D+1 -0.15634 0.75329 0.00000 -0.09606 0.09606
|
|
180 12D-1 -0.15634 0.75329 -0.09606 0.00000 -0.09606
|
|
181 12D+2 0.00000 0.00000 -0.16429 0.16429 -0.32859
|
|
182 12D-2 -0.67691 -0.75329 -0.09606 -0.09606 0.00000
|
|
183 13F 0 -0.01905 0.08529 0.06035 0.06035 0.00000
|
|
184 13F+1 -0.14012 0.05223 -0.03113 0.01270 -0.04279
|
|
185 13F-1 -0.14012 0.05223 0.01270 -0.03113 0.04279
|
|
186 13F+2 0.00000 0.00000 0.00737 -0.00737 0.01606
|
|
187 13F-2 0.03271 -0.17954 0.00000 0.00000 0.00000
|
|
188 13F+3 -0.12294 -0.06743 0.05223 0.00984 0.04320
|
|
189 13F-3 0.12294 0.06743 -0.00984 -0.05223 0.04320
|
|
190 14F 0 -0.05160 -0.14398 -0.07803 -0.07803 0.00000
|
|
191 14F+1 0.19605 -0.08817 0.00517 -0.09819 0.09040
|
|
192 14F-1 0.19605 -0.08817 -0.09819 0.00517 -0.09040
|
|
193 14F+2 0.00000 0.00000 -0.05390 0.05390 -0.12420
|
|
194 14F-2 0.01059 0.29454 0.00000 0.00000 0.00000
|
|
195 14F+3 0.15508 0.11382 -0.09470 -0.07606 -0.02868
|
|
196 14F-3 -0.15508 -0.11382 0.07606 0.09470 -0.02868
|
|
197 15G 0 -0.04516 0.06469 0.10525 0.10525 0.00000
|
|
198 15G+1 -0.10943 -0.03372 -0.01062 0.04837 -0.01930
|
|
199 15G-1 -0.10943 -0.03372 0.04837 -0.01062 0.01930
|
|
200 15G+2 0.00000 0.00000 0.09414 -0.09414 0.18828
|
|
201 15G-2 0.10283 -0.09538 -0.09571 -0.09571 0.00000
|
|
202 15G+3 -0.03933 -0.08922 0.00402 0.08403 -0.09502
|
|
203 15G-3 0.03933 0.08922 -0.08403 -0.00402 -0.09502
|
|
204 15G+4 0.06877 0.05467 -0.12453 -0.12453 0.00000
|
|
205 15G-4 0.00000 0.00000 0.01554 -0.01554 -0.01136
|
|
206 4 H 1S 0.05998 -0.72342 0.00000 0.00000 0.00000
|
|
207 2S -0.15159 1.67533 0.00000 0.00000 0.00000
|
|
208 3S -0.06108 -2.74241 0.00000 0.00000 0.00000
|
|
209 4S 0.41421 -6.32645 0.00000 0.00000 0.00000
|
|
210 5S -0.01153 -0.18338 0.00000 0.00000 0.00000
|
|
211 6PX -0.03058 0.08282 0.03267 0.00000 0.03267
|
|
212 6PY 0.03058 -0.08282 0.00000 0.03267 0.03267
|
|
213 6PZ 0.04321 0.08282 -0.03267 0.03267 0.00000
|
|
214 7PX -0.03253 0.07659 0.02033 0.00000 0.02033
|
|
215 7PY 0.03253 -0.07659 0.00000 0.02033 0.02033
|
|
216 7PZ 0.01804 0.07659 -0.02033 0.02033 0.00000
|
|
217 8PX 0.15852 -0.52581 -0.14314 0.00000 -0.14314
|
|
218 8PY -0.15852 0.52581 0.00000 -0.14314 -0.14314
|
|
219 8PZ -0.16483 -0.52581 0.14314 -0.14314 0.00000
|
|
220 9PX 0.51394 -1.99619 0.23915 0.00000 0.23915
|
|
221 9PY -0.51394 1.99619 0.00000 0.23915 0.23915
|
|
222 9PZ -0.26218 -1.99619 -0.23915 0.23915 0.00000
|
|
223 10D 0 0.36105 0.00000 -0.46841 0.46841 0.00000
|
|
224 10D+1 -0.21368 -0.22683 0.00000 0.38032 0.38032
|
|
225 10D-1 0.21368 0.22683 0.38032 0.00000 0.38032
|
|
226 10D+2 0.00000 0.00000 0.27044 0.27044 0.54088
|
|
227 10D-2 -0.49744 0.22683 -0.38032 0.38032 0.00000
|
|
228 11D 0 -0.32981 0.00000 0.51610 -0.51610 0.00000
|
|
229 11D+1 0.22851 0.27202 0.00000 -0.40244 -0.40244
|
|
230 11D-1 -0.22851 -0.27202 -0.40244 0.00000 -0.40244
|
|
231 11D+2 0.00000 0.00000 -0.29797 -0.29797 -0.59594
|
|
232 11D-2 0.51497 -0.27202 0.40244 -0.40244 0.00000
|
|
233 12D 0 -0.23720 0.00000 -0.28457 0.28457 0.00000
|
|
234 12D+1 -0.15634 -0.75329 0.00000 0.09606 0.09606
|
|
235 12D-1 0.15634 0.75329 0.09606 0.00000 0.09606
|
|
236 12D+2 0.00000 0.00000 0.16429 0.16429 0.32859
|
|
237 12D-2 -0.67691 0.75329 -0.09606 0.09606 0.00000
|
|
238 13F 0 -0.01905 -0.08529 0.06035 -0.06035 0.00000
|
|
239 13F+1 0.14012 0.05223 0.03113 0.01270 0.04279
|
|
240 13F-1 -0.14012 -0.05223 0.01270 0.03113 0.04279
|
|
241 13F+2 0.00000 0.00000 0.00737 0.00737 0.01606
|
|
242 13F-2 -0.03271 -0.17954 0.00000 0.00000 0.00000
|
|
243 13F+3 0.12294 -0.06743 -0.05223 0.00984 -0.04320
|
|
244 13F-3 0.12294 -0.06743 -0.00984 0.05223 0.04320
|
|
245 14F 0 -0.05160 0.14398 -0.07803 0.07803 0.00000
|
|
246 14F+1 -0.19605 -0.08817 -0.00517 -0.09819 -0.09040
|
|
247 14F-1 0.19605 0.08817 -0.09819 -0.00517 -0.09040
|
|
248 14F+2 0.00000 0.00000 -0.05390 -0.05390 -0.12420
|
|
249 14F-2 -0.01059 0.29454 0.00000 0.00000 0.00000
|
|
250 14F+3 -0.15508 0.11382 0.09470 -0.07606 0.02868
|
|
251 14F-3 -0.15508 0.11382 0.07606 -0.09470 -0.02868
|
|
252 15G 0 0.04516 0.06469 -0.10525 0.10525 0.00000
|
|
253 15G+1 -0.10943 0.03372 -0.01062 -0.04837 -0.01930
|
|
254 15G-1 0.10943 -0.03372 -0.04837 -0.01062 -0.01930
|
|
255 15G+2 0.00000 0.00000 -0.09414 -0.09414 -0.18828
|
|
256 15G-2 0.10283 0.09538 -0.09571 0.09571 0.00000
|
|
257 15G+3 -0.03933 0.08922 0.00402 -0.08403 -0.09502
|
|
258 15G-3 -0.03933 0.08922 0.08403 -0.00402 0.09502
|
|
259 15G+4 -0.06877 0.05467 0.12453 -0.12453 0.00000
|
|
260 15G-4 0.00000 0.00000 0.01554 0.01554 -0.01136
|
|
261 5 H 1S 0.05998 -0.72342 0.00000 0.00000 0.00000
|
|
262 2S -0.15159 1.67533 0.00000 0.00000 0.00000
|
|
263 3S -0.06108 -2.74241 0.00000 0.00000 0.00000
|
|
264 4S 0.41421 -6.32645 0.00000 0.00000 0.00000
|
|
265 5S -0.01153 -0.18338 0.00000 0.00000 0.00000
|
|
266 6PX 0.03058 -0.08282 0.03267 0.00000 -0.03267
|
|
267 6PY -0.03058 0.08282 0.00000 0.03267 -0.03267
|
|
268 6PZ 0.04321 0.08282 0.03267 -0.03267 0.00000
|
|
269 7PX 0.03253 -0.07659 0.02033 0.00000 -0.02033
|
|
270 7PY -0.03253 0.07659 0.00000 0.02033 -0.02033
|
|
271 7PZ 0.01804 0.07659 0.02033 -0.02033 0.00000
|
|
272 8PX -0.15852 0.52581 -0.14314 0.00000 0.14314
|
|
273 8PY 0.15852 -0.52581 0.00000 -0.14314 0.14314
|
|
274 8PZ -0.16483 -0.52581 -0.14314 0.14314 0.00000
|
|
275 9PX -0.51394 1.99619 0.23915 0.00000 -0.23915
|
|
276 9PY 0.51394 -1.99619 0.00000 0.23915 -0.23915
|
|
277 9PZ -0.26218 -1.99619 0.23915 -0.23915 0.00000
|
|
278 10D 0 0.36105 0.00000 0.46841 -0.46841 0.00000
|
|
279 10D+1 0.21368 0.22683 0.00000 0.38032 -0.38032
|
|
280 10D-1 -0.21368 -0.22683 0.38032 0.00000 -0.38032
|
|
281 10D+2 0.00000 0.00000 -0.27044 -0.27044 0.54088
|
|
282 10D-2 -0.49744 0.22683 0.38032 -0.38032 0.00000
|
|
283 11D 0 -0.32981 0.00000 -0.51610 0.51610 0.00000
|
|
284 11D+1 -0.22851 -0.27202 0.00000 -0.40244 0.40244
|
|
285 11D-1 0.22851 0.27202 -0.40244 0.00000 0.40244
|
|
286 11D+2 0.00000 0.00000 0.29797 0.29797 -0.59594
|
|
287 11D-2 0.51497 -0.27202 -0.40244 0.40244 0.00000
|
|
288 12D 0 -0.23720 0.00000 0.28457 -0.28457 0.00000
|
|
289 12D+1 0.15634 0.75329 0.00000 0.09606 -0.09606
|
|
290 12D-1 -0.15634 -0.75329 0.09606 0.00000 -0.09606
|
|
291 12D+2 0.00000 0.00000 -0.16429 -0.16429 0.32859
|
|
292 12D-2 -0.67691 0.75329 0.09606 -0.09606 0.00000
|
|
293 13F 0 -0.01905 -0.08529 -0.06035 0.06035 0.00000
|
|
294 13F+1 -0.14012 -0.05223 0.03113 0.01270 -0.04279
|
|
295 13F-1 0.14012 0.05223 0.01270 0.03113 -0.04279
|
|
296 13F+2 0.00000 0.00000 -0.00737 -0.00737 0.01606
|
|
297 13F-2 -0.03271 -0.17954 0.00000 0.00000 0.00000
|
|
298 13F+3 -0.12294 0.06743 -0.05223 0.00984 0.04320
|
|
299 13F-3 -0.12294 0.06743 -0.00984 0.05223 -0.04320
|
|
300 14F 0 -0.05160 0.14398 0.07803 -0.07803 0.00000
|
|
301 14F+1 0.19605 0.08817 -0.00517 -0.09819 0.09040
|
|
302 14F-1 -0.19605 -0.08817 -0.09819 -0.00517 0.09040
|
|
303 14F+2 0.00000 0.00000 0.05390 0.05390 -0.12420
|
|
304 14F-2 -0.01059 0.29454 0.00000 0.00000 0.00000
|
|
305 14F+3 0.15508 -0.11382 0.09470 -0.07606 -0.02868
|
|
306 14F-3 0.15508 -0.11382 0.07606 -0.09470 0.02868
|
|
307 15G 0 0.04516 0.06469 0.10525 -0.10525 0.00000
|
|
308 15G+1 0.10943 -0.03372 -0.01062 -0.04837 0.01930
|
|
309 15G-1 -0.10943 0.03372 -0.04837 -0.01062 0.01930
|
|
310 15G+2 0.00000 0.00000 0.09414 0.09414 -0.18828
|
|
311 15G-2 0.10283 0.09538 0.09571 -0.09571 0.00000
|
|
312 15G+3 0.03933 -0.08922 0.00402 -0.08403 0.09502
|
|
313 15G-3 0.03933 -0.08922 0.08403 -0.00402 -0.09502
|
|
314 15G+4 -0.06877 0.05467 -0.12453 0.12453 0.00000
|
|
315 15G-4 0.00000 0.00000 -0.01554 -0.01554 -0.01136
|
|
291 292 293 294 295
|
|
(E)--V (E)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 14.57000 14.57000 14.62863 14.62863 14.62863
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 -0.27438 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 -0.27438
|
|
10 8PZ 0.00000 0.00000 -0.27438 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 -0.47899 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 -0.47899
|
|
13 9PZ 0.00000 0.00000 -0.47899 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 -0.45885 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 -0.45885
|
|
16 10PZ 0.00000 0.00000 -0.45885 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 -0.40628 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 -0.40628
|
|
19 11PZ 0.00000 0.00000 -0.40628 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 -0.56070 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 -0.56070
|
|
22 12PZ 0.00000 0.00000 -0.56070 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 -0.17582 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 -0.17582
|
|
25 13PZ 0.00000 0.00000 -0.17582 0.00000 0.00000
|
|
26 14D 0 -0.30766 -0.32313 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 -0.59433
|
|
28 14D-1 0.00000 0.00000 0.00000 -0.59433 0.00000
|
|
29 14D+2 0.32313 -0.30766 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 -0.59433 0.00000 0.00000
|
|
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|
278 10D 0 -0.33617 -0.35308 -0.54685 -0.27342 0.27342
|
|
279 10D+1 -0.14152 0.48069 0.39805 -0.39805 -0.13266
|
|
280 10D-1 -0.48705 0.11778 -0.39805 -0.13266 -0.39805
|
|
281 10D+2 0.35308 -0.33617 0.00000 0.47359 0.47359
|
|
282 10D-2 -0.34553 -0.36291 -0.13266 -0.39805 0.39805
|
|
283 11D 0 0.40060 0.42075 0.63722 0.31861 -0.31861
|
|
284 11D+1 0.17472 -0.59344 -0.47162 0.47162 0.14976
|
|
285 11D-1 0.60130 -0.14541 0.47162 0.14976 0.47162
|
|
286 11D+2 -0.42075 0.40060 0.00000 -0.55185 -0.55185
|
|
287 11D-2 0.42658 0.44803 0.14976 0.47162 -0.47162
|
|
288 12D 0 -0.10057 -0.10563 -0.14750 -0.07375 0.07375
|
|
289 12D+1 -0.13155 0.44681 0.31740 -0.31740 0.09002
|
|
290 12D-1 -0.45273 0.10948 -0.31740 0.09002 -0.31740
|
|
291 12D+2 0.10563 -0.10057 0.00000 0.12774 0.12774
|
|
292 12D-2 -0.32118 -0.33733 0.09002 -0.31740 0.31740
|
|
293 13F 0 -0.06283 -0.06599 -0.03908 0.02416 -0.02416
|
|
294 13F+1 0.01729 -0.16591 -0.05223 0.02393 0.02264
|
|
295 13F-1 0.16655 -0.00913 0.05223 0.02264 0.02393
|
|
296 13F+2 -0.14401 0.13711 0.00000 -0.04735 -0.04735
|
|
297 13F-2 0.00000 0.00000 -0.10301 0.10301 -0.10301
|
|
298 13F+3 -0.09864 -0.10142 -0.00990 -0.03090 0.04809
|
|
299 13F-3 -0.09646 -0.10349 -0.00990 -0.04809 0.03090
|
|
300 14F 0 0.10157 0.10668 0.09809 0.00036 -0.00036
|
|
301 14F+1 -0.06330 0.12199 -0.02795 -0.06007 0.02751
|
|
302 14F-1 -0.12494 0.05725 0.02795 0.02751 -0.06007
|
|
303 14F+2 0.09499 -0.09044 0.00000 -0.03508 -0.03508
|
|
304 14F-2 0.00000 0.00000 0.13501 -0.13501 0.13501
|
|
305 14F+3 0.13207 0.05069 -0.02120 0.07755 0.02176
|
|
306 14F-3 0.04416 0.13440 -0.02120 -0.02176 -0.07755
|
|
307 15G 0 0.01884 0.01979 -0.02726 0.00928 -0.00928
|
|
308 15G+1 -0.07464 -0.02959 -0.09777 -0.02855 0.00739
|
|
309 15G-1 0.02589 0.07600 0.09777 0.00739 -0.02855
|
|
310 15G+2 0.03066 -0.02919 0.00000 -0.01609 -0.01609
|
|
311 15G-2 -0.01425 -0.01496 -0.02090 -0.09789 0.09789
|
|
312 15G+3 0.03445 -0.01001 -0.06770 0.11544 0.01955
|
|
313 15G-3 -0.01168 0.03392 -0.06770 -0.01955 -0.11544
|
|
314 15G+4 -0.02230 -0.02342 0.00128 0.02000 -0.02000
|
|
315 15G-4 0.06191 -0.05894 0.00000 0.06752 0.06752
|
|
296 297 298 299 300
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 15.51651 15.51979 15.51979 15.51979 16.13073
|
|
1 1 Si 1S -0.03365 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.06156 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.26919 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -5.48276 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 5.59992 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 8.38442 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.23829 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 -0.62948 0.00000 0.00000 -2.27018
|
|
9 8PY 0.00000 0.00000 -0.62948 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 -0.62948 0.00000
|
|
11 9PX 0.00000 -1.39515 0.00000 0.00000 -4.28814
|
|
12 9PY 0.00000 0.00000 -1.39515 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 -1.39515 0.00000
|
|
14 10PX 0.00000 -3.67831 0.00000 0.00000 -5.31689
|
|
15 10PY 0.00000 0.00000 -3.67831 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 -3.67831 0.00000
|
|
17 11PX 0.00000 7.94419 0.00000 0.00000 5.34382
|
|
18 11PY 0.00000 0.00000 7.94419 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 7.94419 0.00000
|
|
20 12PX 0.00000 2.42508 0.00000 0.00000 2.16824
|
|
21 12PY 0.00000 0.00000 2.42508 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 2.42508 0.00000
|
|
23 13PX 0.00000 0.01765 0.00000 0.00000 -0.18451
|
|
24 13PY 0.00000 0.00000 0.01765 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.01765 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.86066 0.00000 0.00000
|
|
28 14D-1 0.00000 0.86066 0.00000 0.00000 0.38953
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.86066 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 4.95712 0.00000 0.00000
|
|
33 15D-1 0.00000 4.95712 0.00000 0.00000 3.92928
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 4.95712 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.39388 0.00000 0.00000
|
|
38 16D-1 0.00000 0.39388 0.00000 0.00000 -1.37032
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.39388 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 -0.41284 0.00000 0.00000
|
|
43 17D-1 0.00000 -0.41284 0.00000 0.00000 0.30207
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 -0.41284 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 -0.41299 0.00000
|
|
47 18F+1 0.00000 0.25290 0.00000 0.00000 0.02768
|
|
48 18F-1 0.00000 0.00000 0.25290 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.54765 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 -0.32649 0.00000 0.00000 -0.03574
|
|
52 18F-3 0.00000 0.00000 0.32649 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 -1.59863 0.00000
|
|
54 19F+1 0.00000 0.97896 0.00000 0.00000 0.97831
|
|
55 19F-1 0.00000 0.00000 0.97896 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 1.92294 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 -1.26383 0.00000 0.00000 -1.26299
|
|
59 19F-3 0.00000 0.00000 1.26383 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 -0.54532 0.00000
|
|
61 20F+1 0.00000 0.33394 0.00000 0.00000 -0.17891
|
|
62 20F-1 0.00000 0.00000 0.33394 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 1.61905 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 -0.43111 0.00000 0.00000 0.23097
|
|
66 20F-3 0.00000 0.00000 0.43111 0.00000 0.00000
|
|
67 21G 0 -0.36617 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 -0.34196 0.00000 0.00000
|
|
69 21G-1 0.00000 -0.34196 0.00000 0.00000 -0.26215
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.96721 0.00000
|
|
72 21G+3 0.00000 0.00000 -0.90474 0.00000 0.00000
|
|
73 21G-3 0.00000 0.90474 0.00000 0.00000 0.69357
|
|
74 21G+4 -0.30947 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.59838 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 -0.49041 0.00000 0.00000
|
|
78 22G-1 0.00000 -0.49041 0.00000 0.00000 -0.13692
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 1.38708 0.00000
|
|
81 22G+3 0.00000 0.00000 -1.29749 0.00000 0.00000
|
|
82 22G-3 0.00000 1.29749 0.00000 0.00000 0.36226
|
|
83 22G+4 -0.50573 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 -0.48888 0.00000
|
|
86 23H+1 0.00000 -0.52962 0.00000 0.00000 -0.22080
|
|
87 23H-1 0.00000 0.00000 -0.52962 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 -0.15117 0.00000 0.00000 -0.13293
|
|
91 23H-3 0.00000 0.00000 0.15117 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 -0.51140 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 -0.44405 0.00000 0.00000 -0.15387
|
|
95 23H-5 0.00000 0.00000 -0.44405 0.00000 0.00000
|
|
96 2 H 1S -0.27104 -0.11084 -0.11084 -0.11084 0.06429
|
|
97 2S 1.16942 0.87850 0.87850 0.87850 0.08234
|
|
98 3S -3.62055 -4.58424 -4.58424 -4.58424 -2.31597
|
|
99 4S -1.39961 -0.61610 -0.61610 -0.61610 -0.83163
|
|
100 5S -0.07203 -0.18059 -0.18059 -0.18059 0.06686
|
|
101 6PX -0.15883 -0.03503 -0.09300 -0.09300 0.08017
|
|
102 6PY -0.15883 -0.09300 -0.03503 -0.09300 0.12221
|
|
103 6PZ -0.15883 -0.09300 -0.09300 -0.03503 0.12221
|
|
104 7PX -0.08275 -0.09985 -0.15344 -0.15344 -0.07145
|
|
105 7PY -0.08275 -0.15344 -0.09985 -0.15344 -0.13915
|
|
106 7PZ -0.08275 -0.15344 -0.15344 -0.09985 -0.13915
|
|
107 8PX 1.13025 1.14288 1.64749 1.64749 0.59301
|
|
108 8PY 1.13025 1.64749 1.14288 1.64749 0.72166
|
|
109 8PZ 1.13025 1.64749 1.64749 1.14288 0.72166
|
|
110 9PX 0.48724 0.24928 0.10721 0.10721 0.11710
|
|
111 9PY 0.48724 0.10721 0.24928 0.10721 0.18913
|
|
112 9PZ 0.48724 0.10721 0.10721 0.24928 0.18913
|
|
113 10D 0 0.00000 0.12902 0.12902 -0.25804 0.02188
|
|
114 10D+1 0.43818 0.33050 0.64691 0.33050 -0.09644
|
|
115 10D-1 0.43818 0.64691 0.33050 0.33050 -0.01914
|
|
116 10D+2 0.00000 -0.22347 0.22347 0.00000 -0.03790
|
|
117 10D-2 0.43818 0.33050 0.33050 0.64691 -0.09644
|
|
118 11D 0 0.00000 -0.18191 -0.18191 0.36383 -0.03224
|
|
119 11D+1 -0.62811 -0.55304 -1.01195 -0.55304 0.01388
|
|
120 11D-1 -0.62811 -1.01195 -0.55304 -0.55304 -0.10829
|
|
121 11D+2 0.00000 0.31508 -0.31508 0.00000 0.05584
|
|
122 11D-2 -0.62811 -0.55304 -0.55304 -1.01195 0.01388
|
|
123 12D 0 0.00000 -0.03198 -0.03198 0.06396 -0.03264
|
|
124 12D+1 -0.19408 -0.09793 0.01351 -0.09793 -0.00446
|
|
125 12D-1 -0.19408 0.01351 -0.09793 -0.09793 0.04442
|
|
126 12D+2 0.00000 0.05539 -0.05539 0.00000 0.05653
|
|
127 12D-2 -0.19408 -0.09793 -0.09793 0.01351 -0.00446
|
|
128 13F 0 -0.01470 -0.06635 -0.06635 -0.03998 -0.06490
|
|
129 13F+1 0.00900 0.02448 0.05164 0.02963 0.02686
|
|
130 13F-1 0.00900 0.05164 0.02448 0.02963 0.03848
|
|
131 13F+2 0.00000 -0.01392 0.01392 0.00000 0.00160
|
|
132 13F-2 0.00711 0.07677 0.07677 0.07677 0.10483
|
|
133 13F+3 -0.01162 -0.03160 -0.04393 -0.06098 -0.03467
|
|
134 13F-3 0.01162 0.04393 0.03160 0.06098 0.05229
|
|
135 14F 0 -0.11485 -0.00967 -0.00967 -0.13163 0.12606
|
|
136 14F+1 0.07033 0.08061 0.09873 -0.08688 -0.04337
|
|
137 14F-1 0.07033 0.09873 0.08061 -0.08688 -0.03400
|
|
138 14F+2 0.00000 -0.11739 0.11739 0.00000 -0.05465
|
|
139 14F-2 0.26131 0.15019 0.15019 0.15019 -0.19809
|
|
140 14F+3 -0.09080 -0.10407 0.06424 -0.07953 0.05599
|
|
141 14F-3 0.09080 -0.06424 0.10407 0.07953 -0.13313
|
|
142 15G 0 0.06003 0.04778 0.04778 0.00065 -0.07784
|
|
143 15G+1 0.04192 -0.01920 -0.00539 0.10380 -0.04863
|
|
144 15G-1 0.04192 -0.00539 -0.01920 0.10380 -0.05062
|
|
145 15G+2 0.00000 0.04216 -0.04216 0.00000 0.03527
|
|
146 15G-2 -0.11856 -0.11964 -0.11964 0.01525 0.09140
|
|
147 15G+3 0.11090 0.13516 -0.01427 0.08867 -0.07932
|
|
148 15G-3 -0.11090 0.01427 -0.13516 -0.08867 0.13393
|
|
149 15G+4 0.05073 0.00851 0.00851 0.06429 -0.09245
|
|
150 15G-4 0.00000 0.06574 -0.06574 0.00000 0.01745
|
|
151 3 H 1S -0.27104 0.11084 0.11084 -0.11084 -0.06429
|
|
152 2S 1.16942 -0.87850 -0.87850 0.87850 -0.08234
|
|
153 3S -3.62055 4.58424 4.58424 -4.58424 2.31597
|
|
154 4S -1.39961 0.61610 0.61610 -0.61610 0.83163
|
|
155 5S -0.07203 0.18059 0.18059 -0.18059 -0.06686
|
|
156 6PX 0.15883 -0.03503 -0.09300 0.09300 0.08017
|
|
157 6PY 0.15883 -0.09300 -0.03503 0.09300 0.12221
|
|
158 6PZ -0.15883 0.09300 0.09300 -0.03503 -0.12221
|
|
159 7PX 0.08275 -0.09985 -0.15344 0.15344 -0.07145
|
|
160 7PY 0.08275 -0.15344 -0.09985 0.15344 -0.13915
|
|
161 7PZ -0.08275 0.15344 0.15344 -0.09985 0.13915
|
|
162 8PX -1.13025 1.14288 1.64749 -1.64749 0.59301
|
|
163 8PY -1.13025 1.64749 1.14288 -1.64749 0.72166
|
|
164 8PZ 1.13025 -1.64749 -1.64749 1.14288 -0.72166
|
|
165 9PX -0.48724 0.24928 0.10721 -0.10721 0.11710
|
|
166 9PY -0.48724 0.10721 0.24928 -0.10721 0.18913
|
|
167 9PZ 0.48724 -0.10721 -0.10721 0.24928 -0.18913
|
|
168 10D 0 0.00000 -0.12902 -0.12902 -0.25804 -0.02188
|
|
169 10D+1 -0.43818 0.33050 0.64691 -0.33050 -0.09644
|
|
170 10D-1 -0.43818 0.64691 0.33050 -0.33050 -0.01914
|
|
171 10D+2 0.00000 0.22347 -0.22347 0.00000 0.03790
|
|
172 10D-2 0.43818 -0.33050 -0.33050 0.64691 0.09644
|
|
173 11D 0 0.00000 0.18191 0.18191 0.36383 0.03224
|
|
174 11D+1 0.62811 -0.55304 -1.01195 0.55304 0.01388
|
|
175 11D-1 0.62811 -1.01195 -0.55304 0.55304 -0.10829
|
|
176 11D+2 0.00000 -0.31508 0.31508 0.00000 -0.05584
|
|
177 11D-2 -0.62811 0.55304 0.55304 -1.01195 -0.01388
|
|
178 12D 0 0.00000 0.03198 0.03198 0.06396 0.03264
|
|
179 12D+1 0.19408 -0.09793 0.01351 0.09793 -0.00446
|
|
180 12D-1 0.19408 0.01351 -0.09793 0.09793 0.04442
|
|
181 12D+2 0.00000 -0.05539 0.05539 0.00000 -0.05653
|
|
182 12D-2 -0.19408 0.09793 0.09793 0.01351 0.00446
|
|
183 13F 0 -0.01470 0.06635 0.06635 -0.03998 0.06490
|
|
184 13F+1 -0.00900 0.02448 0.05164 -0.02963 0.02686
|
|
185 13F-1 -0.00900 0.05164 0.02448 -0.02963 0.03848
|
|
186 13F+2 0.00000 0.01392 -0.01392 0.00000 -0.00160
|
|
187 13F-2 0.00711 -0.07677 -0.07677 0.07677 -0.10483
|
|
188 13F+3 0.01162 -0.03160 -0.04393 0.06098 -0.03467
|
|
189 13F-3 -0.01162 0.04393 0.03160 -0.06098 0.05229
|
|
190 14F 0 -0.11485 0.00967 0.00967 -0.13163 -0.12606
|
|
191 14F+1 -0.07033 0.08061 0.09873 0.08688 -0.04337
|
|
192 14F-1 -0.07033 0.09873 0.08061 0.08688 -0.03400
|
|
193 14F+2 0.00000 0.11739 -0.11739 0.00000 0.05465
|
|
194 14F-2 0.26131 -0.15019 -0.15019 0.15019 0.19809
|
|
195 14F+3 0.09080 -0.10407 0.06424 0.07953 0.05599
|
|
196 14F-3 -0.09080 -0.06424 0.10407 -0.07953 -0.13313
|
|
197 15G 0 0.06003 -0.04778 -0.04778 0.00065 0.07784
|
|
198 15G+1 -0.04192 -0.01920 -0.00539 -0.10380 -0.04863
|
|
199 15G-1 -0.04192 -0.00539 -0.01920 -0.10380 -0.05062
|
|
200 15G+2 0.00000 -0.04216 0.04216 0.00000 -0.03527
|
|
201 15G-2 -0.11856 0.11964 0.11964 0.01525 -0.09140
|
|
202 15G+3 -0.11090 0.13516 -0.01427 -0.08867 -0.07932
|
|
203 15G-3 0.11090 0.01427 -0.13516 0.08867 0.13393
|
|
204 15G+4 0.05073 -0.00851 -0.00851 0.06429 0.09245
|
|
205 15G-4 0.00000 -0.06574 0.06574 0.00000 -0.01745
|
|
206 4 H 1S -0.27104 0.11084 -0.11084 0.11084 -0.06429
|
|
207 2S 1.16942 -0.87850 0.87850 -0.87850 -0.08234
|
|
208 3S -3.62055 4.58424 -4.58424 4.58424 2.31597
|
|
209 4S -1.39961 0.61610 -0.61610 0.61610 0.83163
|
|
210 5S -0.07203 0.18059 -0.18059 0.18059 -0.06686
|
|
211 6PX 0.15883 -0.03503 0.09300 -0.09300 0.08017
|
|
212 6PY -0.15883 0.09300 -0.03503 0.09300 -0.12221
|
|
213 6PZ 0.15883 -0.09300 0.09300 -0.03503 0.12221
|
|
214 7PX 0.08275 -0.09985 0.15344 -0.15344 -0.07145
|
|
215 7PY -0.08275 0.15344 -0.09985 0.15344 0.13915
|
|
216 7PZ 0.08275 -0.15344 0.15344 -0.09985 -0.13915
|
|
217 8PX -1.13025 1.14288 -1.64749 1.64749 0.59301
|
|
218 8PY 1.13025 -1.64749 1.14288 -1.64749 -0.72166
|
|
219 8PZ -1.13025 1.64749 -1.64749 1.14288 0.72166
|
|
220 9PX -0.48724 0.24928 -0.10721 0.10721 0.11710
|
|
221 9PY 0.48724 -0.10721 0.24928 -0.10721 -0.18913
|
|
222 9PZ -0.48724 0.10721 -0.10721 0.24928 0.18913
|
|
223 10D 0 0.00000 -0.12902 0.12902 0.25804 -0.02188
|
|
224 10D+1 0.43818 -0.33050 0.64691 -0.33050 0.09644
|
|
225 10D-1 -0.43818 0.64691 -0.33050 0.33050 -0.01914
|
|
226 10D+2 0.00000 0.22347 0.22347 0.00000 0.03790
|
|
227 10D-2 -0.43818 0.33050 -0.33050 0.64691 -0.09644
|
|
228 11D 0 0.00000 0.18191 -0.18191 -0.36383 0.03224
|
|
229 11D+1 -0.62811 0.55304 -1.01195 0.55304 -0.01388
|
|
230 11D-1 0.62811 -1.01195 0.55304 -0.55304 -0.10829
|
|
231 11D+2 0.00000 -0.31508 -0.31508 0.00000 -0.05584
|
|
232 11D-2 0.62811 -0.55304 0.55304 -1.01195 0.01388
|
|
233 12D 0 0.00000 0.03198 -0.03198 -0.06396 0.03264
|
|
234 12D+1 -0.19408 0.09793 0.01351 0.09793 0.00446
|
|
235 12D-1 0.19408 0.01351 0.09793 -0.09793 0.04442
|
|
236 12D+2 0.00000 -0.05539 -0.05539 0.00000 -0.05653
|
|
237 12D-2 0.19408 -0.09793 0.09793 0.01351 -0.00446
|
|
238 13F 0 0.01470 -0.06635 0.06635 -0.03998 -0.06490
|
|
239 13F+1 -0.00900 0.02448 -0.05164 0.02963 0.02686
|
|
240 13F-1 0.00900 -0.05164 0.02448 -0.02963 -0.03848
|
|
241 13F+2 0.00000 -0.01392 -0.01392 0.00000 0.00160
|
|
242 13F-2 0.00711 -0.07677 0.07677 -0.07677 -0.10483
|
|
243 13F+3 0.01162 -0.03160 0.04393 -0.06098 -0.03467
|
|
244 13F-3 0.01162 -0.04393 0.03160 -0.06098 -0.05229
|
|
245 14F 0 0.11485 -0.00967 0.00967 -0.13163 0.12606
|
|
246 14F+1 -0.07033 0.08061 -0.09873 -0.08688 -0.04337
|
|
247 14F-1 0.07033 -0.09873 0.08061 0.08688 0.03400
|
|
248 14F+2 0.00000 -0.11739 -0.11739 0.00000 -0.05465
|
|
249 14F-2 0.26131 -0.15019 0.15019 -0.15019 0.19809
|
|
250 14F+3 0.09080 -0.10407 -0.06424 -0.07953 0.05599
|
|
251 14F-3 0.09080 0.06424 0.10407 -0.07953 0.13313
|
|
252 15G 0 0.06003 -0.04778 0.04778 -0.00065 0.07784
|
|
253 15G+1 0.04192 0.01920 -0.00539 -0.10380 0.04863
|
|
254 15G-1 -0.04192 -0.00539 0.01920 0.10380 -0.05062
|
|
255 15G+2 0.00000 -0.04216 -0.04216 0.00000 -0.03527
|
|
256 15G-2 0.11856 -0.11964 0.11964 0.01525 0.09140
|
|
257 15G+3 0.11090 -0.13516 -0.01427 -0.08867 0.07932
|
|
258 15G-3 0.11090 0.01427 0.13516 -0.08867 0.13393
|
|
259 15G+4 0.05073 -0.00851 0.00851 -0.06429 0.09245
|
|
260 15G-4 0.00000 0.06574 0.06574 0.00000 0.01745
|
|
261 5 H 1S -0.27104 -0.11084 0.11084 0.11084 0.06429
|
|
262 2S 1.16942 0.87850 -0.87850 -0.87850 0.08234
|
|
263 3S -3.62055 -4.58424 4.58424 4.58424 -2.31597
|
|
264 4S -1.39961 -0.61610 0.61610 0.61610 -0.83163
|
|
265 5S -0.07203 -0.18059 0.18059 0.18059 0.06686
|
|
266 6PX -0.15883 -0.03503 0.09300 0.09300 0.08017
|
|
267 6PY 0.15883 0.09300 -0.03503 -0.09300 -0.12221
|
|
268 6PZ 0.15883 0.09300 -0.09300 -0.03503 -0.12221
|
|
269 7PX -0.08275 -0.09985 0.15344 0.15344 -0.07145
|
|
270 7PY 0.08275 0.15344 -0.09985 -0.15344 0.13915
|
|
271 7PZ 0.08275 0.15344 -0.15344 -0.09985 0.13915
|
|
272 8PX 1.13025 1.14288 -1.64749 -1.64749 0.59301
|
|
273 8PY -1.13025 -1.64749 1.14288 1.64749 -0.72166
|
|
274 8PZ -1.13025 -1.64749 1.64749 1.14288 -0.72166
|
|
275 9PX 0.48724 0.24928 -0.10721 -0.10721 0.11710
|
|
276 9PY -0.48724 -0.10721 0.24928 0.10721 -0.18913
|
|
277 9PZ -0.48724 -0.10721 0.10721 0.24928 -0.18913
|
|
278 10D 0 0.00000 0.12902 -0.12902 0.25804 0.02188
|
|
279 10D+1 -0.43818 -0.33050 0.64691 0.33050 0.09644
|
|
280 10D-1 0.43818 0.64691 -0.33050 -0.33050 -0.01914
|
|
281 10D+2 0.00000 -0.22347 -0.22347 0.00000 -0.03790
|
|
282 10D-2 -0.43818 -0.33050 0.33050 0.64691 0.09644
|
|
283 11D 0 0.00000 -0.18191 0.18191 -0.36383 -0.03224
|
|
284 11D+1 0.62811 0.55304 -1.01195 -0.55304 -0.01388
|
|
285 11D-1 -0.62811 -1.01195 0.55304 0.55304 -0.10829
|
|
286 11D+2 0.00000 0.31508 0.31508 0.00000 0.05584
|
|
287 11D-2 0.62811 0.55304 -0.55304 -1.01195 -0.01388
|
|
288 12D 0 0.00000 -0.03198 0.03198 -0.06396 -0.03264
|
|
289 12D+1 0.19408 0.09793 0.01351 -0.09793 0.00446
|
|
290 12D-1 -0.19408 0.01351 0.09793 0.09793 0.04442
|
|
291 12D+2 0.00000 0.05539 0.05539 0.00000 0.05653
|
|
292 12D-2 0.19408 0.09793 -0.09793 0.01351 0.00446
|
|
293 13F 0 0.01470 0.06635 -0.06635 -0.03998 0.06490
|
|
294 13F+1 0.00900 0.02448 -0.05164 -0.02963 0.02686
|
|
295 13F-1 -0.00900 -0.05164 0.02448 0.02963 -0.03848
|
|
296 13F+2 0.00000 0.01392 0.01392 0.00000 -0.00160
|
|
297 13F-2 0.00711 0.07677 -0.07677 -0.07677 0.10483
|
|
298 13F+3 -0.01162 -0.03160 0.04393 0.06098 -0.03467
|
|
299 13F-3 -0.01162 -0.04393 0.03160 0.06098 -0.05229
|
|
300 14F 0 0.11485 0.00967 -0.00967 -0.13163 -0.12606
|
|
301 14F+1 0.07033 0.08061 -0.09873 0.08688 -0.04337
|
|
302 14F-1 -0.07033 -0.09873 0.08061 -0.08688 0.03400
|
|
303 14F+2 0.00000 0.11739 0.11739 0.00000 0.05465
|
|
304 14F-2 0.26131 0.15019 -0.15019 -0.15019 -0.19809
|
|
305 14F+3 -0.09080 -0.10407 -0.06424 0.07953 0.05599
|
|
306 14F-3 -0.09080 0.06424 0.10407 0.07953 0.13313
|
|
307 15G 0 0.06003 0.04778 -0.04778 -0.00065 -0.07784
|
|
308 15G+1 -0.04192 0.01920 -0.00539 0.10380 0.04863
|
|
309 15G-1 0.04192 -0.00539 0.01920 -0.10380 -0.05062
|
|
310 15G+2 0.00000 0.04216 0.04216 0.00000 0.03527
|
|
311 15G-2 0.11856 0.11964 -0.11964 0.01525 -0.09140
|
|
312 15G+3 -0.11090 -0.13516 -0.01427 0.08867 0.07932
|
|
313 15G-3 -0.11090 0.01427 0.13516 0.08867 0.13393
|
|
314 15G+4 0.05073 0.00851 -0.00851 -0.06429 -0.09245
|
|
315 15G-4 0.00000 -0.06574 -0.06574 0.00000 -0.01745
|
|
301 302 303 304 305
|
|
(T2)--V (T2)--V (E)--V (E)--V (T2)--V
|
|
Eigenvalues -- 16.13073 16.13073 17.47926 17.47926 17.55149
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 -2.27018 0.00000 0.00000 0.00000
|
|
10 8PZ -2.27018 0.00000 0.00000 0.00000 0.06844
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 -4.28814 0.00000 0.00000 0.00000
|
|
13 9PZ -4.28814 0.00000 0.00000 0.00000 0.08747
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 -5.31689 0.00000 0.00000 0.00000
|
|
16 10PZ -5.31689 0.00000 0.00000 0.00000 -0.44446
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 5.34382 0.00000 0.00000 0.00000
|
|
19 11PZ 5.34382 0.00000 0.00000 0.00000 2.31179
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 2.16824 0.00000 0.00000 0.00000
|
|
22 12PZ 2.16824 0.00000 0.00000 0.00000 2.34960
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 -0.18451 0.00000 0.00000 0.00000
|
|
25 13PZ -0.18451 0.00000 0.00000 0.00000 0.08735
|
|
26 14D 0 0.00000 0.00000 -0.04184 0.06819 0.00000
|
|
27 14D+1 0.00000 0.38953 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.06819 0.04184 0.00000
|
|
30 14D-2 0.38953 0.00000 0.00000 0.00000 0.90245
|
|
31 15D 0 0.00000 0.00000 -1.51397 2.46776 0.00000
|
|
32 15D+1 0.00000 3.92928 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 2.46776 1.51397 0.00000
|
|
35 15D-2 3.92928 0.00000 0.00000 0.00000 -1.64974
|
|
36 16D 0 0.00000 0.00000 0.14027 -0.22864 0.00000
|
|
37 16D+1 0.00000 -1.37032 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 -0.22864 -0.14027 0.00000
|
|
40 16D-2 -1.37032 0.00000 0.00000 0.00000 0.65783
|
|
41 17D 0 0.00000 0.00000 0.02149 -0.03503 0.00000
|
|
42 17D+1 0.00000 0.30207 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 -0.03503 -0.02149 0.00000
|
|
45 17D-2 0.30207 0.00000 0.00000 0.00000 -0.12618
|
|
46 18F 0 -0.04521 0.00000 0.00000 0.00000 -0.36599
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.02768 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.03574 0.00000 0.00000 0.00000
|
|
53 19F 0 -1.59757 0.00000 0.00000 0.00000 1.26129
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.97831 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 1.26299 0.00000 0.00000 0.00000
|
|
60 20F 0 0.29215 0.00000 0.00000 0.00000 -0.14563
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 -0.17891 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 -0.23097 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.21670 -0.35322 0.00000
|
|
68 21G+1 0.00000 -0.26215 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.54721 0.33571 0.00000
|
|
71 21G-2 0.74146 0.00000 0.00000 0.00000 0.64389
|
|
72 21G+3 0.00000 -0.69357 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 -0.25640 0.41794 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.10570 -0.17229 0.00000
|
|
77 22G+1 0.00000 -0.13692 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.26692 0.16375 0.00000
|
|
80 22G-2 0.38727 0.00000 0.00000 0.00000 0.51657
|
|
81 22G+3 0.00000 -0.36226 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 -0.12507 0.20386 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 -0.14533 0.00000 0.00000 0.00000 -0.42978
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 -0.22080 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 -0.28782 0.46915 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.13293 0.00000 0.00000 0.00000
|
|
92 23H+4 -0.26264 0.00000 0.00000 0.00000 0.15509
|
|
93 23H-4 0.00000 0.00000 0.46915 0.28782 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 -0.15387 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.06429 0.06429 0.00000 0.00000 -0.02210
|
|
97 2S 0.08234 0.08234 0.00000 0.00000 0.08819
|
|
98 3S -2.31597 -2.31597 0.00000 0.00000 0.10986
|
|
99 4S -0.83163 -0.83163 0.00000 0.00000 -1.54672
|
|
100 5S 0.06686 0.06686 0.00000 0.00000 -0.02173
|
|
101 6PX 0.12221 0.12221 -0.77208 -0.02061 0.43493
|
|
102 6PY 0.12221 0.08017 0.36819 0.67895 0.43493
|
|
103 6PZ 0.08017 0.12221 0.40389 -0.65834 -0.71809
|
|
104 7PX -0.13915 -0.13915 1.04914 0.02801 -0.61613
|
|
105 7PY -0.13915 -0.07145 -0.50031 -0.92259 -0.61613
|
|
106 7PZ -0.07145 -0.13915 -0.54883 0.89458 0.97764
|
|
107 8PX 0.72166 0.72166 -1.12618 -0.03006 0.65098
|
|
108 8PY 0.72166 0.59301 0.53705 0.99033 0.65098
|
|
109 8PZ 0.59301 0.72166 0.58913 -0.96027 -1.09345
|
|
110 9PX 0.18913 0.18913 -0.26914 -0.00719 0.40999
|
|
111 9PY 0.18913 0.11710 0.12835 0.23668 0.40999
|
|
112 9PZ 0.11710 0.18913 0.14079 -0.22949 0.10216
|
|
113 10D 0 -0.04376 0.02188 0.01302 -0.02122 -0.05545
|
|
114 10D+1 -0.09644 -0.01914 -0.01490 -0.02747 0.00921
|
|
115 10D-1 -0.09644 -0.09644 0.03124 0.00083 0.00921
|
|
116 10D+2 0.00000 0.03790 -0.02122 -0.01302 0.00000
|
|
117 10D-2 -0.01914 -0.09644 -0.01634 0.02663 0.04715
|
|
118 11D 0 0.06448 -0.03224 -0.00654 0.01065 0.06412
|
|
119 11D+1 0.01388 -0.10829 0.02099 0.03870 -0.01380
|
|
120 11D-1 0.01388 0.01388 -0.04400 -0.00117 -0.01380
|
|
121 11D+2 0.00000 -0.05584 0.01065 0.00654 0.00000
|
|
122 11D-2 -0.10829 0.01388 0.02302 -0.03752 -0.04630
|
|
123 12D 0 0.06528 -0.03264 -0.37328 0.60845 0.61478
|
|
124 12D+1 -0.00446 0.04442 0.14348 0.26459 0.04425
|
|
125 12D-1 -0.00446 -0.00446 -0.30088 -0.00803 0.04425
|
|
126 12D+2 0.00000 -0.05653 0.60845 0.37328 0.00000
|
|
127 12D-2 0.04442 -0.00446 0.15740 -0.25655 -0.52174
|
|
128 13F 0 -0.04386 -0.06490 -0.02466 0.04019 0.04819
|
|
129 13F+1 0.04101 0.03848 -0.03061 0.06467 0.05514
|
|
130 13F-1 0.04101 0.02686 -0.04379 0.05659 0.05514
|
|
131 13F+2 0.00000 -0.00160 0.07059 0.04330 0.00000
|
|
132 13F-2 0.10483 0.10483 0.00000 0.00000 -0.01095
|
|
133 13F+3 -0.05033 -0.05229 0.03591 0.05169 0.05329
|
|
134 13F-3 0.05033 0.03467 0.06235 0.00859 -0.05329
|
|
135 14F 0 0.07082 0.12606 0.07308 -0.11911 -0.17125
|
|
136 14F+1 -0.12040 -0.03400 0.09086 -0.19679 -0.17517
|
|
137 14F-1 -0.12040 -0.04337 0.13427 -0.17016 -0.17517
|
|
138 14F+2 0.00000 0.05465 -0.21472 -0.13173 0.00000
|
|
139 14F-2 -0.19809 -0.19809 0.00000 0.00000 0.09544
|
|
140 14F+3 0.06620 0.13313 -0.10632 -0.15715 -0.14677
|
|
141 14F-3 -0.06620 -0.05599 -0.18827 -0.02358 0.14677
|
|
142 15G 0 -0.11727 -0.07784 0.00906 -0.01477 -0.00272
|
|
143 15G+1 -0.01599 -0.05062 -0.03325 0.03485 0.06087
|
|
144 15G-1 -0.01599 -0.04863 -0.01600 0.04543 0.06087
|
|
145 15G+2 0.00000 -0.03527 0.02289 0.01404 0.00000
|
|
146 15G-2 0.14318 0.09140 -0.02187 0.03565 0.01550
|
|
147 15G+3 -0.09166 -0.13393 0.03388 0.02613 0.03575
|
|
148 15G-3 0.09166 0.07932 0.03864 0.01837 -0.03575
|
|
149 15G+4 -0.04579 -0.09245 -0.01072 0.01748 0.02967
|
|
150 15G-4 0.00000 -0.01745 0.04178 0.02563 0.00000
|
|
151 3 H 1S 0.06429 -0.06429 0.00000 0.00000 -0.02210
|
|
152 2S 0.08234 -0.08234 0.00000 0.00000 0.08819
|
|
153 3S -2.31597 2.31597 0.00000 0.00000 0.10986
|
|
154 4S -0.83163 0.83163 0.00000 0.00000 -1.54672
|
|
155 5S 0.06686 -0.06686 0.00000 0.00000 -0.02173
|
|
156 6PX -0.12221 0.12221 0.77208 0.02061 -0.43493
|
|
157 6PY -0.12221 0.08017 -0.36819 -0.67895 -0.43493
|
|
158 6PZ 0.08017 -0.12221 0.40389 -0.65834 -0.71809
|
|
159 7PX 0.13915 -0.13915 -1.04914 -0.02801 0.61613
|
|
160 7PY 0.13915 -0.07145 0.50031 0.92259 0.61613
|
|
161 7PZ -0.07145 0.13915 -0.54883 0.89458 0.97764
|
|
162 8PX -0.72166 0.72166 1.12618 0.03006 -0.65098
|
|
163 8PY -0.72166 0.59301 -0.53705 -0.99033 -0.65098
|
|
164 8PZ 0.59301 -0.72166 0.58913 -0.96027 -1.09345
|
|
165 9PX -0.18913 0.18913 0.26914 0.00719 -0.40999
|
|
166 9PY -0.18913 0.11710 -0.12835 -0.23668 -0.40999
|
|
167 9PZ 0.11710 -0.18913 0.14079 -0.22949 0.10216
|
|
168 10D 0 -0.04376 -0.02188 0.01302 -0.02122 -0.05545
|
|
169 10D+1 0.09644 -0.01914 0.01490 0.02747 -0.00921
|
|
170 10D-1 0.09644 -0.09644 -0.03124 -0.00083 -0.00921
|
|
171 10D+2 0.00000 -0.03790 -0.02122 -0.01302 0.00000
|
|
172 10D-2 -0.01914 0.09644 -0.01634 0.02663 0.04715
|
|
173 11D 0 0.06448 0.03224 -0.00654 0.01065 0.06412
|
|
174 11D+1 -0.01388 -0.10829 -0.02099 -0.03870 0.01380
|
|
175 11D-1 -0.01388 0.01388 0.04400 0.00117 0.01380
|
|
176 11D+2 0.00000 0.05584 0.01065 0.00654 0.00000
|
|
177 11D-2 -0.10829 -0.01388 0.02302 -0.03752 -0.04630
|
|
178 12D 0 0.06528 0.03264 -0.37328 0.60845 0.61478
|
|
179 12D+1 0.00446 0.04442 -0.14348 -0.26459 -0.04425
|
|
180 12D-1 0.00446 -0.00446 0.30088 0.00803 -0.04425
|
|
181 12D+2 0.00000 0.05653 0.60845 0.37328 0.00000
|
|
182 12D-2 0.04442 0.00446 0.15740 -0.25655 -0.52174
|
|
183 13F 0 -0.04386 0.06490 -0.02466 0.04019 0.04819
|
|
184 13F+1 -0.04101 0.03848 0.03061 -0.06467 -0.05514
|
|
185 13F-1 -0.04101 0.02686 0.04379 -0.05659 -0.05514
|
|
186 13F+2 0.00000 0.00160 0.07059 0.04330 0.00000
|
|
187 13F-2 0.10483 -0.10483 0.00000 0.00000 -0.01095
|
|
188 13F+3 0.05033 -0.05229 -0.03591 -0.05169 -0.05329
|
|
189 13F-3 -0.05033 0.03467 -0.06235 -0.00859 0.05329
|
|
190 14F 0 0.07082 -0.12606 0.07308 -0.11911 -0.17125
|
|
191 14F+1 0.12040 -0.03400 -0.09086 0.19679 0.17517
|
|
192 14F-1 0.12040 -0.04337 -0.13427 0.17016 0.17517
|
|
193 14F+2 0.00000 -0.05465 -0.21472 -0.13173 0.00000
|
|
194 14F-2 -0.19809 0.19809 0.00000 0.00000 0.09544
|
|
195 14F+3 -0.06620 0.13313 0.10632 0.15715 0.14677
|
|
196 14F-3 0.06620 -0.05599 0.18827 0.02358 -0.14677
|
|
197 15G 0 -0.11727 0.07784 0.00906 -0.01477 -0.00272
|
|
198 15G+1 0.01599 -0.05062 0.03325 -0.03485 -0.06087
|
|
199 15G-1 0.01599 -0.04863 0.01600 -0.04543 -0.06087
|
|
200 15G+2 0.00000 0.03527 0.02289 0.01404 0.00000
|
|
201 15G-2 0.14318 -0.09140 -0.02187 0.03565 0.01550
|
|
202 15G+3 0.09166 -0.13393 -0.03388 -0.02613 -0.03575
|
|
203 15G-3 -0.09166 0.07932 -0.03864 -0.01837 0.03575
|
|
204 15G+4 -0.04579 0.09245 -0.01072 0.01748 0.02967
|
|
205 15G-4 0.00000 0.01745 0.04178 0.02563 0.00000
|
|
206 4 H 1S -0.06429 0.06429 0.00000 0.00000 0.02210
|
|
207 2S -0.08234 0.08234 0.00000 0.00000 -0.08819
|
|
208 3S 2.31597 -2.31597 0.00000 0.00000 -0.10986
|
|
209 4S 0.83163 -0.83163 0.00000 0.00000 1.54672
|
|
210 5S -0.06686 0.06686 0.00000 0.00000 0.02173
|
|
211 6PX 0.12221 -0.12221 0.77208 0.02061 0.43493
|
|
212 6PY -0.12221 0.08017 0.36819 0.67895 -0.43493
|
|
213 6PZ 0.08017 -0.12221 -0.40389 0.65834 -0.71809
|
|
214 7PX -0.13915 0.13915 -1.04914 -0.02801 -0.61613
|
|
215 7PY 0.13915 -0.07145 -0.50031 -0.92259 0.61613
|
|
216 7PZ -0.07145 0.13915 0.54883 -0.89458 0.97764
|
|
217 8PX 0.72166 -0.72166 1.12618 0.03006 0.65098
|
|
218 8PY -0.72166 0.59301 0.53705 0.99033 -0.65098
|
|
219 8PZ 0.59301 -0.72166 -0.58913 0.96027 -1.09345
|
|
220 9PX 0.18913 -0.18913 0.26914 0.00719 0.40999
|
|
221 9PY -0.18913 0.11710 0.12835 0.23668 -0.40999
|
|
222 9PZ 0.11710 -0.18913 -0.14079 0.22949 0.10216
|
|
223 10D 0 0.04376 0.02188 0.01302 -0.02122 0.05545
|
|
224 10D+1 0.09644 -0.01914 -0.01490 -0.02747 -0.00921
|
|
225 10D-1 -0.09644 0.09644 -0.03124 -0.00083 0.00921
|
|
226 10D+2 0.00000 0.03790 -0.02122 -0.01302 0.00000
|
|
227 10D-2 -0.01914 0.09644 0.01634 -0.02663 0.04715
|
|
228 11D 0 -0.06448 -0.03224 -0.00654 0.01065 -0.06412
|
|
229 11D+1 -0.01388 -0.10829 0.02099 0.03870 0.01380
|
|
230 11D-1 0.01388 -0.01388 0.04400 0.00117 -0.01380
|
|
231 11D+2 0.00000 -0.05584 0.01065 0.00654 0.00000
|
|
232 11D-2 -0.10829 -0.01388 -0.02302 0.03752 -0.04630
|
|
233 12D 0 -0.06528 -0.03264 -0.37328 0.60845 -0.61478
|
|
234 12D+1 0.00446 0.04442 0.14348 0.26459 -0.04425
|
|
235 12D-1 -0.00446 0.00446 0.30088 0.00803 0.04425
|
|
236 12D+2 0.00000 -0.05653 0.60845 0.37328 0.00000
|
|
237 12D-2 0.04442 0.00446 -0.15740 0.25655 -0.52174
|
|
238 13F 0 -0.04386 0.06490 0.02466 -0.04019 0.04819
|
|
239 13F+1 0.04101 -0.03848 0.03061 -0.06467 0.05514
|
|
240 13F-1 -0.04101 0.02686 -0.04379 0.05659 -0.05514
|
|
241 13F+2 0.00000 0.00160 -0.07059 -0.04330 0.00000
|
|
242 13F-2 -0.10483 0.10483 0.00000 0.00000 0.01095
|
|
243 13F+3 -0.05033 0.05229 -0.03591 -0.05169 0.05329
|
|
244 13F-3 -0.05033 0.03467 0.06235 0.00859 0.05329
|
|
245 14F 0 0.07082 -0.12606 -0.07308 0.11911 -0.17125
|
|
246 14F+1 -0.12040 0.03400 -0.09086 0.19679 -0.17517
|
|
247 14F-1 0.12040 -0.04337 0.13427 -0.17016 0.17517
|
|
248 14F+2 0.00000 -0.05465 0.21472 0.13173 0.00000
|
|
249 14F-2 0.19809 -0.19809 0.00000 0.00000 -0.09544
|
|
250 14F+3 0.06620 -0.13313 0.10632 0.15715 -0.14677
|
|
251 14F-3 0.06620 -0.05599 -0.18827 -0.02358 -0.14677
|
|
252 15G 0 0.11727 -0.07784 0.00906 -0.01477 0.00272
|
|
253 15G+1 0.01599 -0.05062 -0.03325 0.03485 -0.06087
|
|
254 15G-1 -0.01599 0.04863 0.01600 -0.04543 0.06087
|
|
255 15G+2 0.00000 -0.03527 0.02289 0.01404 0.00000
|
|
256 15G-2 0.14318 -0.09140 0.02187 -0.03565 0.01550
|
|
257 15G+3 0.09166 -0.13393 0.03388 0.02613 -0.03575
|
|
258 15G-3 0.09166 -0.07932 -0.03864 -0.01837 -0.03575
|
|
259 15G+4 0.04579 -0.09245 -0.01072 0.01748 -0.02967
|
|
260 15G-4 0.00000 0.01745 -0.04178 -0.02563 0.00000
|
|
261 5 H 1S -0.06429 -0.06429 0.00000 0.00000 0.02210
|
|
262 2S -0.08234 -0.08234 0.00000 0.00000 -0.08819
|
|
263 3S 2.31597 2.31597 0.00000 0.00000 -0.10986
|
|
264 4S 0.83163 0.83163 0.00000 0.00000 1.54672
|
|
265 5S -0.06686 -0.06686 0.00000 0.00000 0.02173
|
|
266 6PX -0.12221 -0.12221 -0.77208 -0.02061 -0.43493
|
|
267 6PY 0.12221 0.08017 -0.36819 -0.67895 0.43493
|
|
268 6PZ 0.08017 0.12221 -0.40389 0.65834 -0.71809
|
|
269 7PX 0.13915 0.13915 1.04914 0.02801 0.61613
|
|
270 7PY -0.13915 -0.07145 0.50031 0.92259 -0.61613
|
|
271 7PZ -0.07145 -0.13915 0.54883 -0.89458 0.97764
|
|
272 8PX -0.72166 -0.72166 -1.12618 -0.03006 -0.65098
|
|
273 8PY 0.72166 0.59301 -0.53705 -0.99033 0.65098
|
|
274 8PZ 0.59301 0.72166 -0.58913 0.96027 -1.09345
|
|
275 9PX -0.18913 -0.18913 -0.26914 -0.00719 -0.40999
|
|
276 9PY 0.18913 0.11710 -0.12835 -0.23668 0.40999
|
|
277 9PZ 0.11710 0.18913 -0.14079 0.22949 0.10216
|
|
278 10D 0 0.04376 -0.02188 0.01302 -0.02122 0.05545
|
|
279 10D+1 -0.09644 -0.01914 0.01490 0.02747 0.00921
|
|
280 10D-1 0.09644 0.09644 0.03124 0.00083 -0.00921
|
|
281 10D+2 0.00000 -0.03790 -0.02122 -0.01302 0.00000
|
|
282 10D-2 -0.01914 -0.09644 0.01634 -0.02663 0.04715
|
|
283 11D 0 -0.06448 0.03224 -0.00654 0.01065 -0.06412
|
|
284 11D+1 0.01388 -0.10829 -0.02099 -0.03870 -0.01380
|
|
285 11D-1 -0.01388 -0.01388 -0.04400 -0.00117 0.01380
|
|
286 11D+2 0.00000 0.05584 0.01065 0.00654 0.00000
|
|
287 11D-2 -0.10829 0.01388 -0.02302 0.03752 -0.04630
|
|
288 12D 0 -0.06528 0.03264 -0.37328 0.60845 -0.61478
|
|
289 12D+1 -0.00446 0.04442 -0.14348 -0.26459 0.04425
|
|
290 12D-1 0.00446 0.00446 -0.30088 -0.00803 -0.04425
|
|
291 12D+2 0.00000 0.05653 0.60845 0.37328 0.00000
|
|
292 12D-2 0.04442 -0.00446 -0.15740 0.25655 -0.52174
|
|
293 13F 0 -0.04386 -0.06490 0.02466 -0.04019 0.04819
|
|
294 13F+1 -0.04101 -0.03848 -0.03061 0.06467 -0.05514
|
|
295 13F-1 0.04101 0.02686 0.04379 -0.05659 0.05514
|
|
296 13F+2 0.00000 -0.00160 -0.07059 -0.04330 0.00000
|
|
297 13F-2 -0.10483 -0.10483 0.00000 0.00000 0.01095
|
|
298 13F+3 0.05033 0.05229 0.03591 0.05169 -0.05329
|
|
299 13F-3 0.05033 0.03467 -0.06235 -0.00859 -0.05329
|
|
300 14F 0 0.07082 0.12606 -0.07308 0.11911 -0.17125
|
|
301 14F+1 0.12040 0.03400 0.09086 -0.19679 0.17517
|
|
302 14F-1 -0.12040 -0.04337 -0.13427 0.17016 -0.17517
|
|
303 14F+2 0.00000 0.05465 0.21472 0.13173 0.00000
|
|
304 14F-2 0.19809 0.19809 0.00000 0.00000 -0.09544
|
|
305 14F+3 -0.06620 -0.13313 -0.10632 -0.15715 0.14677
|
|
306 14F-3 -0.06620 -0.05599 0.18827 0.02358 0.14677
|
|
307 15G 0 0.11727 0.07784 0.00906 -0.01477 0.00272
|
|
308 15G+1 -0.01599 -0.05062 0.03325 -0.03485 0.06087
|
|
309 15G-1 0.01599 0.04863 -0.01600 0.04543 -0.06087
|
|
310 15G+2 0.00000 0.03527 0.02289 0.01404 0.00000
|
|
311 15G-2 0.14318 0.09140 0.02187 -0.03565 0.01550
|
|
312 15G+3 -0.09166 -0.13393 -0.03388 -0.02613 0.03575
|
|
313 15G-3 -0.09166 -0.07932 0.03864 0.01837 0.03575
|
|
314 15G+4 0.04579 0.09245 -0.01072 0.01748 -0.02967
|
|
315 15G-4 0.00000 -0.01745 -0.04178 -0.02563 0.00000
|
|
306 307 308 309 310
|
|
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
|
|
Eigenvalues -- 17.55149 17.55149 17.86662 17.86662 17.86662
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 8PX 0.06844 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.06844 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.08747 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.08747 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX -0.44446 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 -0.44446 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 2.31179 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 2.31179 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 2.34960 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 2.34960 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.08735 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.08735 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.90245 0.00000 0.00000 0.00000
|
|
28 14D-1 0.90245 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 -1.64974 0.00000 0.00000 0.00000
|
|
33 15D-1 -1.64974 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.65783 0.00000 0.00000 0.00000
|
|
38 16D-1 0.65783 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 -0.12618 0.00000 0.00000 0.00000
|
|
43 17D-1 -0.12618 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.22412 0.00000 0.00000 0.34916 0.00000
|
|
48 18F-1 0.00000 0.22412 0.00000 0.00000 0.34916
|
|
49 18F+2 0.00000 0.00000 0.44166 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 -0.28934 0.00000 0.00000 0.27046 0.00000
|
|
52 18F-3 0.00000 0.28934 0.00000 0.00000 -0.27046
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 -0.77238 0.00000 0.00000 2.06971 0.00000
|
|
55 19F-1 0.00000 -0.77238 0.00000 0.00000 2.06971
|
|
56 19F+2 0.00000 0.00000 2.61800 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.99714 0.00000 0.00000 1.60319 0.00000
|
|
59 19F-3 0.00000 -0.99714 0.00000 0.00000 -1.60319
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.08918 0.00000 0.00000 0.00489 0.00000
|
|
62 20F-1 0.00000 0.08918 0.00000 0.00000 0.00489
|
|
63 20F+2 0.00000 0.00000 0.00618 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 -0.11513 0.00000 0.00000 0.00379 0.00000
|
|
66 20F-3 0.00000 0.11513 0.00000 0.00000 -0.00379
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 -0.22765 0.00000 0.00000 1.14572
|
|
69 21G-1 -0.22765 0.00000 0.00000 1.14572 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 -0.60231 0.00000 0.00000 -0.43304
|
|
73 21G-3 0.60231 0.00000 0.00000 0.43304 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 1.22483 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 -0.18263 0.00000 0.00000 0.29023
|
|
78 22G-1 -0.18263 0.00000 0.00000 0.29023 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 -0.48320 0.00000 0.00000 -0.10970
|
|
82 22G-3 0.48320 0.00000 0.00000 0.10970 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.31027 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 -0.11923 0.00000 0.00000 0.08969 0.00000
|
|
87 23H-1 0.00000 -0.11923 0.00000 0.00000 0.08969
|
|
88 23H+2 0.00000 0.00000 -0.13560 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.34811 0.00000 0.00000 -0.04152 0.00000
|
|
91 23H-3 0.00000 -0.34811 0.00000 0.00000 0.04152
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 -0.27087 0.00000 0.00000 -0.09284 0.00000
|
|
95 23H-5 0.00000 -0.27087 0.00000 0.00000 -0.09284
|
|
96 2 H 1S -0.02210 -0.02210 0.00000 0.00000 0.00000
|
|
97 2S 0.08819 0.08819 0.00000 0.00000 0.00000
|
|
98 3S 0.10986 0.10986 0.00000 0.00000 0.00000
|
|
99 4S -1.54672 -1.54672 0.00000 0.00000 0.00000
|
|
100 5S -0.02173 -0.02173 0.00000 0.00000 0.00000
|
|
101 6PX -0.71809 0.43493 -0.69211 0.00000 0.69211
|
|
102 6PY 0.43493 -0.71809 0.69211 0.69211 0.00000
|
|
103 6PZ 0.43493 0.43493 0.00000 -0.69211 -0.69211
|
|
104 7PX 0.97764 -0.61613 1.00552 0.00000 -1.00552
|
|
105 7PY -0.61613 0.97764 -1.00552 -1.00552 0.00000
|
|
106 7PZ -0.61613 -0.61613 0.00000 1.00552 1.00552
|
|
107 8PX -1.09345 0.65098 -1.17418 0.00000 1.17418
|
|
108 8PY 0.65098 -1.09345 1.17418 1.17418 0.00000
|
|
109 8PZ 0.65098 0.65098 0.00000 -1.17418 -1.17418
|
|
110 9PX 0.10216 0.40999 -0.49105 0.00000 0.49105
|
|
111 9PY 0.40999 0.10216 0.49105 0.49105 0.00000
|
|
112 9PZ 0.40999 0.40999 0.00000 -0.49105 -0.49105
|
|
113 10D 0 0.02773 0.02773 0.00000 0.00208 0.00208
|
|
114 10D+1 0.00921 0.04715 -0.03208 -0.03208 0.00000
|
|
115 10D-1 0.04715 0.00921 0.03208 0.00000 -0.03208
|
|
116 10D+2 -0.04802 0.04802 0.00240 0.00120 -0.00120
|
|
117 10D-2 0.00921 0.00921 0.00000 0.03208 0.03208
|
|
118 11D 0 -0.03206 -0.03206 0.00000 -0.05084 -0.05084
|
|
119 11D+1 -0.01380 -0.04630 0.01746 0.01746 0.00000
|
|
120 11D-1 -0.04630 -0.01380 -0.01746 0.00000 0.01746
|
|
121 11D+2 0.05553 -0.05553 -0.05871 -0.02935 0.02935
|
|
122 11D-2 -0.01380 -0.01380 0.00000 -0.01746 -0.01746
|
|
123 12D 0 -0.30739 -0.30739 0.00000 0.64898 0.64898
|
|
124 12D+1 0.04425 -0.52174 0.43781 0.43781 0.00000
|
|
125 12D-1 -0.52174 0.04425 -0.43781 0.00000 0.43781
|
|
126 12D+2 0.53242 -0.53242 0.74937 0.37469 -0.37469
|
|
127 12D-2 0.04425 0.04425 0.00000 -0.43781 -0.43781
|
|
128 13F 0 0.00836 0.00836 0.00000 0.02169 0.02169
|
|
129 13F+1 -0.02951 -0.06539 0.02895 0.05572 0.05552
|
|
130 13F-1 -0.06539 -0.02951 -0.02895 0.05552 0.05572
|
|
131 13F+2 0.07623 -0.07623 0.07048 0.05342 -0.05342
|
|
132 13F-2 -0.01095 -0.01095 0.00000 0.00000 0.00000
|
|
133 13F+3 0.03810 -0.04007 0.04986 0.04316 0.01557
|
|
134 13F-3 0.04007 -0.03810 0.04986 -0.01557 -0.04316
|
|
135 14F 0 -0.00876 -0.00876 0.00000 -0.04393 -0.04393
|
|
136 14F+1 0.10487 0.18590 -0.08468 -0.17941 -0.13848
|
|
137 14F-1 0.18590 0.10487 0.08468 -0.13848 -0.17941
|
|
138 14F+2 -0.22836 0.22836 -0.22694 -0.14114 0.14114
|
|
139 14F-2 0.09544 0.09544 0.00000 0.00000 0.00000
|
|
140 14F+3 -0.13538 0.13292 -0.12116 -0.13897 -0.05170
|
|
141 14F-3 -0.13292 0.13538 -0.12116 0.05170 0.13897
|
|
142 15G 0 0.02092 0.02092 0.00000 -0.02220 -0.02220
|
|
143 15G+1 -0.02200 -0.00548 0.01006 0.01401 0.00742
|
|
144 15G-1 -0.00548 -0.02200 -0.01006 0.00742 0.01401
|
|
145 15G+2 0.02114 -0.02114 0.03972 0.01986 -0.01986
|
|
146 15G-2 -0.05496 -0.05496 0.00000 0.03404 0.03404
|
|
147 15G+3 0.06707 -0.01450 0.03259 0.03110 -0.00280
|
|
148 15G-3 0.01450 -0.06707 0.03259 0.00280 -0.03110
|
|
149 15G+4 0.00170 0.00170 0.00000 0.02627 0.02627
|
|
150 15G-4 0.04430 -0.04430 0.00793 0.00211 -0.00211
|
|
151 3 H 1S 0.02210 0.02210 0.00000 0.00000 0.00000
|
|
152 2S -0.08819 -0.08819 0.00000 0.00000 0.00000
|
|
153 3S -0.10986 -0.10986 0.00000 0.00000 0.00000
|
|
154 4S 1.54672 1.54672 0.00000 0.00000 0.00000
|
|
155 5S 0.02173 0.02173 0.00000 0.00000 0.00000
|
|
156 6PX -0.71809 0.43493 0.69211 0.00000 0.69211
|
|
157 6PY 0.43493 -0.71809 -0.69211 0.69211 0.00000
|
|
158 6PZ -0.43493 -0.43493 0.00000 0.69211 0.69211
|
|
159 7PX 0.97764 -0.61613 -1.00552 0.00000 -1.00552
|
|
160 7PY -0.61613 0.97764 1.00552 -1.00552 0.00000
|
|
161 7PZ 0.61613 0.61613 0.00000 -1.00552 -1.00552
|
|
162 8PX -1.09345 0.65098 1.17418 0.00000 1.17418
|
|
163 8PY 0.65098 -1.09345 -1.17418 1.17418 0.00000
|
|
164 8PZ -0.65098 -0.65098 0.00000 1.17418 1.17418
|
|
165 9PX 0.10216 0.40999 0.49105 0.00000 0.49105
|
|
166 9PY 0.40999 0.10216 -0.49105 0.49105 0.00000
|
|
167 9PZ -0.40999 -0.40999 0.00000 0.49105 0.49105
|
|
168 10D 0 -0.02773 -0.02773 0.00000 -0.00208 -0.00208
|
|
169 10D+1 0.00921 0.04715 0.03208 -0.03208 0.00000
|
|
170 10D-1 0.04715 0.00921 -0.03208 0.00000 -0.03208
|
|
171 10D+2 0.04802 -0.04802 0.00240 -0.00120 0.00120
|
|
172 10D-2 -0.00921 -0.00921 0.00000 -0.03208 -0.03208
|
|
173 11D 0 0.03206 0.03206 0.00000 0.05084 0.05084
|
|
174 11D+1 -0.01380 -0.04630 -0.01746 0.01746 0.00000
|
|
175 11D-1 -0.04630 -0.01380 0.01746 0.00000 0.01746
|
|
176 11D+2 -0.05553 0.05553 -0.05871 0.02935 -0.02935
|
|
177 11D-2 0.01380 0.01380 0.00000 0.01746 0.01746
|
|
178 12D 0 0.30739 0.30739 0.00000 -0.64898 -0.64898
|
|
179 12D+1 0.04425 -0.52174 -0.43781 0.43781 0.00000
|
|
180 12D-1 -0.52174 0.04425 0.43781 0.00000 0.43781
|
|
181 12D+2 -0.53242 0.53242 0.74937 -0.37469 0.37469
|
|
182 12D-2 -0.04425 -0.04425 0.00000 0.43781 0.43781
|
|
183 13F 0 -0.00836 -0.00836 0.00000 -0.02169 -0.02169
|
|
184 13F+1 -0.02951 -0.06539 -0.02895 0.05572 0.05552
|
|
185 13F-1 -0.06539 -0.02951 0.02895 0.05552 0.05572
|
|
186 13F+2 -0.07623 0.07623 0.07048 -0.05342 0.05342
|
|
187 13F-2 0.01095 0.01095 0.00000 0.00000 0.00000
|
|
188 13F+3 0.03810 -0.04007 -0.04986 0.04316 0.01557
|
|
189 13F-3 0.04007 -0.03810 -0.04986 -0.01557 -0.04316
|
|
190 14F 0 0.00876 0.00876 0.00000 0.04393 0.04393
|
|
191 14F+1 0.10487 0.18590 0.08468 -0.17941 -0.13848
|
|
192 14F-1 0.18590 0.10487 -0.08468 -0.13848 -0.17941
|
|
193 14F+2 0.22836 -0.22836 -0.22694 0.14114 -0.14114
|
|
194 14F-2 -0.09544 -0.09544 0.00000 0.00000 0.00000
|
|
195 14F+3 -0.13538 0.13292 0.12116 -0.13897 -0.05170
|
|
196 14F-3 -0.13292 0.13538 0.12116 0.05170 0.13897
|
|
197 15G 0 -0.02092 -0.02092 0.00000 0.02220 0.02220
|
|
198 15G+1 -0.02200 -0.00548 -0.01006 0.01401 0.00742
|
|
199 15G-1 -0.00548 -0.02200 0.01006 0.00742 0.01401
|
|
200 15G+2 -0.02114 0.02114 0.03972 -0.01986 0.01986
|
|
201 15G-2 0.05496 0.05496 0.00000 -0.03404 -0.03404
|
|
202 15G+3 0.06707 -0.01450 -0.03259 0.03110 -0.00280
|
|
203 15G-3 0.01450 -0.06707 -0.03259 0.00280 -0.03110
|
|
204 15G+4 -0.00170 -0.00170 0.00000 -0.02627 -0.02627
|
|
205 15G-4 -0.04430 0.04430 0.00793 -0.00211 0.00211
|
|
206 4 H 1S 0.02210 -0.02210 0.00000 0.00000 0.00000
|
|
207 2S -0.08819 0.08819 0.00000 0.00000 0.00000
|
|
208 3S -0.10986 0.10986 0.00000 0.00000 0.00000
|
|
209 4S 1.54672 -1.54672 0.00000 0.00000 0.00000
|
|
210 5S 0.02173 -0.02173 0.00000 0.00000 0.00000
|
|
211 6PX -0.71809 -0.43493 -0.69211 0.00000 -0.69211
|
|
212 6PY -0.43493 -0.71809 -0.69211 -0.69211 0.00000
|
|
213 6PZ 0.43493 -0.43493 0.00000 -0.69211 0.69211
|
|
214 7PX 0.97764 0.61613 1.00552 0.00000 1.00552
|
|
215 7PY 0.61613 0.97764 1.00552 1.00552 0.00000
|
|
216 7PZ -0.61613 0.61613 0.00000 1.00552 -1.00552
|
|
217 8PX -1.09345 -0.65098 -1.17418 0.00000 -1.17418
|
|
218 8PY -0.65098 -1.09345 -1.17418 -1.17418 0.00000
|
|
219 8PZ 0.65098 -0.65098 0.00000 -1.17418 1.17418
|
|
220 9PX 0.10216 -0.40999 -0.49105 0.00000 -0.49105
|
|
221 9PY -0.40999 0.10216 -0.49105 -0.49105 0.00000
|
|
222 9PZ 0.40999 -0.40999 0.00000 -0.49105 0.49105
|
|
223 10D 0 -0.02773 0.02773 0.00000 -0.00208 0.00208
|
|
224 10D+1 -0.00921 0.04715 0.03208 0.03208 0.00000
|
|
225 10D-1 0.04715 -0.00921 0.03208 0.00000 0.03208
|
|
226 10D+2 0.04802 0.04802 -0.00240 -0.00120 -0.00120
|
|
227 10D-2 0.00921 -0.00921 0.00000 0.03208 -0.03208
|
|
228 11D 0 0.03206 -0.03206 0.00000 0.05084 -0.05084
|
|
229 11D+1 0.01380 -0.04630 -0.01746 -0.01746 0.00000
|
|
230 11D-1 -0.04630 0.01380 -0.01746 0.00000 -0.01746
|
|
231 11D+2 -0.05553 -0.05553 0.05871 0.02935 0.02935
|
|
232 11D-2 -0.01380 0.01380 0.00000 -0.01746 0.01746
|
|
233 12D 0 0.30739 -0.30739 0.00000 -0.64898 0.64898
|
|
234 12D+1 -0.04425 -0.52174 -0.43781 -0.43781 0.00000
|
|
235 12D-1 -0.52174 -0.04425 -0.43781 0.00000 -0.43781
|
|
236 12D+2 -0.53242 -0.53242 -0.74937 -0.37469 -0.37469
|
|
237 12D-2 0.04425 -0.04425 0.00000 -0.43781 0.43781
|
|
238 13F 0 0.00836 -0.00836 0.00000 0.02169 -0.02169
|
|
239 13F+1 -0.02951 0.06539 0.02895 0.05572 -0.05552
|
|
240 13F-1 0.06539 -0.02951 0.02895 -0.05552 0.05572
|
|
241 13F+2 0.07623 0.07623 0.07048 0.05342 0.05342
|
|
242 13F-2 0.01095 -0.01095 0.00000 0.00000 0.00000
|
|
243 13F+3 0.03810 0.04007 0.04986 0.04316 -0.01557
|
|
244 13F-3 -0.04007 -0.03810 -0.04986 0.01557 -0.04316
|
|
245 14F 0 -0.00876 0.00876 0.00000 -0.04393 0.04393
|
|
246 14F+1 0.10487 -0.18590 -0.08468 -0.17941 0.13848
|
|
247 14F-1 -0.18590 0.10487 -0.08468 0.13848 -0.17941
|
|
248 14F+2 -0.22836 -0.22836 -0.22694 -0.14114 -0.14114
|
|
249 14F-2 -0.09544 0.09544 0.00000 0.00000 0.00000
|
|
250 14F+3 -0.13538 -0.13292 -0.12116 -0.13897 0.05170
|
|
251 14F-3 0.13292 0.13538 0.12116 -0.05170 0.13897
|
|
252 15G 0 -0.02092 0.02092 0.00000 0.02220 -0.02220
|
|
253 15G+1 0.02200 -0.00548 -0.01006 -0.01401 0.00742
|
|
254 15G-1 -0.00548 0.02200 -0.01006 0.00742 -0.01401
|
|
255 15G+2 -0.02114 -0.02114 -0.03972 -0.01986 -0.01986
|
|
256 15G-2 -0.05496 0.05496 0.00000 0.03404 -0.03404
|
|
257 15G+3 -0.06707 -0.01450 -0.03259 -0.03110 -0.00280
|
|
258 15G-3 0.01450 0.06707 0.03259 0.00280 0.03110
|
|
259 15G+4 -0.00170 0.00170 0.00000 -0.02627 0.02627
|
|
260 15G-4 0.04430 0.04430 0.00793 0.00211 0.00211
|
|
261 5 H 1S -0.02210 0.02210 0.00000 0.00000 0.00000
|
|
262 2S 0.08819 -0.08819 0.00000 0.00000 0.00000
|
|
263 3S 0.10986 -0.10986 0.00000 0.00000 0.00000
|
|
264 4S -1.54672 1.54672 0.00000 0.00000 0.00000
|
|
265 5S -0.02173 0.02173 0.00000 0.00000 0.00000
|
|
266 6PX -0.71809 -0.43493 0.69211 0.00000 -0.69211
|
|
267 6PY -0.43493 -0.71809 0.69211 -0.69211 0.00000
|
|
268 6PZ -0.43493 0.43493 0.00000 0.69211 -0.69211
|
|
269 7PX 0.97764 0.61613 -1.00552 0.00000 1.00552
|
|
270 7PY 0.61613 0.97764 -1.00552 1.00552 0.00000
|
|
271 7PZ 0.61613 -0.61613 0.00000 -1.00552 1.00552
|
|
272 8PX -1.09345 -0.65098 1.17418 0.00000 -1.17418
|
|
273 8PY -0.65098 -1.09345 1.17418 -1.17418 0.00000
|
|
274 8PZ -0.65098 0.65098 0.00000 1.17418 -1.17418
|
|
275 9PX 0.10216 -0.40999 0.49105 0.00000 -0.49105
|
|
276 9PY -0.40999 0.10216 0.49105 -0.49105 0.00000
|
|
277 9PZ -0.40999 0.40999 0.00000 0.49105 -0.49105
|
|
278 10D 0 0.02773 -0.02773 0.00000 0.00208 -0.00208
|
|
279 10D+1 -0.00921 0.04715 -0.03208 0.03208 0.00000
|
|
280 10D-1 0.04715 -0.00921 -0.03208 0.00000 0.03208
|
|
281 10D+2 -0.04802 -0.04802 -0.00240 0.00120 0.00120
|
|
282 10D-2 -0.00921 0.00921 0.00000 -0.03208 0.03208
|
|
283 11D 0 -0.03206 0.03206 0.00000 -0.05084 0.05084
|
|
284 11D+1 0.01380 -0.04630 0.01746 -0.01746 0.00000
|
|
285 11D-1 -0.04630 0.01380 0.01746 0.00000 -0.01746
|
|
286 11D+2 0.05553 0.05553 0.05871 -0.02935 -0.02935
|
|
287 11D-2 0.01380 -0.01380 0.00000 0.01746 -0.01746
|
|
288 12D 0 -0.30739 0.30739 0.00000 0.64898 -0.64898
|
|
289 12D+1 -0.04425 -0.52174 0.43781 -0.43781 0.00000
|
|
290 12D-1 -0.52174 -0.04425 0.43781 0.00000 -0.43781
|
|
291 12D+2 0.53242 0.53242 -0.74937 0.37469 0.37469
|
|
292 12D-2 -0.04425 0.04425 0.00000 0.43781 -0.43781
|
|
293 13F 0 -0.00836 0.00836 0.00000 -0.02169 0.02169
|
|
294 13F+1 -0.02951 0.06539 -0.02895 0.05572 -0.05552
|
|
295 13F-1 0.06539 -0.02951 -0.02895 -0.05552 0.05572
|
|
296 13F+2 -0.07623 -0.07623 0.07048 -0.05342 -0.05342
|
|
297 13F-2 -0.01095 0.01095 0.00000 0.00000 0.00000
|
|
298 13F+3 0.03810 0.04007 -0.04986 0.04316 -0.01557
|
|
299 13F-3 -0.04007 -0.03810 0.04986 0.01557 -0.04316
|
|
300 14F 0 0.00876 -0.00876 0.00000 0.04393 -0.04393
|
|
301 14F+1 0.10487 -0.18590 0.08468 -0.17941 0.13848
|
|
302 14F-1 -0.18590 0.10487 0.08468 0.13848 -0.17941
|
|
303 14F+2 0.22836 0.22836 -0.22694 0.14114 0.14114
|
|
304 14F-2 0.09544 -0.09544 0.00000 0.00000 0.00000
|
|
305 14F+3 -0.13538 -0.13292 0.12116 -0.13897 0.05170
|
|
306 14F-3 0.13292 0.13538 -0.12116 -0.05170 0.13897
|
|
307 15G 0 0.02092 -0.02092 0.00000 -0.02220 0.02220
|
|
308 15G+1 0.02200 -0.00548 0.01006 -0.01401 0.00742
|
|
309 15G-1 -0.00548 0.02200 0.01006 0.00742 -0.01401
|
|
310 15G+2 0.02114 0.02114 -0.03972 0.01986 0.01986
|
|
311 15G-2 0.05496 -0.05496 0.00000 -0.03404 0.03404
|
|
312 15G+3 -0.06707 -0.01450 0.03259 -0.03110 -0.00280
|
|
313 15G-3 0.01450 0.06707 -0.03259 0.00280 0.03110
|
|
314 15G+4 0.00170 -0.00170 0.00000 0.02627 -0.02627
|
|
315 15G-4 -0.04430 -0.04430 0.00793 -0.00211 -0.00211
|
|
311 312 313 314 315
|
|
(A1)--V (T2)--V (T2)--V (T2)--V (A1)--V
|
|
Eigenvalues -- 18.38926 18.53077 18.53077 18.53077 48.88231
|
|
1 1 Si 1S 0.00993 0.00000 0.00000 0.00000 -1.99121
|
|
2 2S 0.20406 0.00000 0.00000 0.00000 -7.26062
|
|
3 3S -0.89618 0.00000 0.00000 0.00000 -17.38081
|
|
4 4S -5.99149 0.00000 0.00000 0.00000 -19.95963
|
|
5 5S 8.81262 0.00000 0.00000 0.00000 7.57705
|
|
6 6S 10.59778 0.00000 0.00000 0.00000 32.33614
|
|
7 7S -0.23333 0.00000 0.00000 0.00000 -1.41668
|
|
8 8PX 0.00000 0.00000 0.20511 0.00000 0.00000
|
|
9 8PY 0.00000 0.20511 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.20511 0.00000
|
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262 2S 1.47932 -1.42767 1.42767 -1.42767 1.42182
|
|
263 3S -3.40130 3.17122 -3.17122 3.17122 -7.30775
|
|
264 4S -2.87367 3.25624 -3.25624 3.25624 -6.41635
|
|
265 5S 0.18582 -0.14348 0.14348 -0.14348 0.48559
|
|
266 6PX 0.54388 -0.50964 0.64828 -0.50964 0.08252
|
|
267 6PY -0.54388 0.64828 -0.50964 0.50964 -0.08252
|
|
268 6PZ -0.54388 0.50964 -0.50964 0.64828 -0.08252
|
|
269 7PX -0.96490 0.89799 -1.12069 0.89799 -0.40624
|
|
270 7PY 0.96490 -1.12069 0.89799 -0.89799 0.40624
|
|
271 7PZ 0.96490 -0.89799 0.89799 -1.12069 0.40624
|
|
272 8PX 1.63621 -1.45610 1.76664 -1.45610 2.10607
|
|
273 8PY -1.63621 1.76664 -1.45610 1.45610 -2.10607
|
|
274 8PZ -1.63621 1.45610 -1.45610 1.76664 -2.10607
|
|
275 9PX 0.91937 -0.88753 1.06551 -0.88753 1.81344
|
|
276 9PY -0.91937 1.06551 -0.88753 0.88753 -1.81344
|
|
277 9PZ -0.91937 0.88753 -0.88753 1.06551 -1.81344
|
|
278 10D 0 0.00000 -0.00416 0.00416 0.00833 0.00000
|
|
279 10D+1 -0.15724 0.11515 -0.11749 0.11749 -0.08266
|
|
280 10D-1 0.15724 -0.11749 0.11515 -0.11749 0.08266
|
|
281 10D+2 0.00000 -0.00721 -0.00721 0.00000 0.00000
|
|
282 10D-2 -0.15724 0.11749 -0.11749 0.11515 -0.08266
|
|
283 11D 0 0.00000 0.01259 -0.01259 -0.02517 0.00000
|
|
284 11D+1 0.25326 -0.17134 0.15746 -0.15746 0.30101
|
|
285 11D-1 -0.25326 0.15746 -0.17134 0.15746 -0.30101
|
|
286 11D+2 0.00000 0.02180 0.02180 0.00000 0.00000
|
|
287 11D-2 0.25326 -0.15746 0.15746 -0.17134 0.30101
|
|
288 12D 0 0.00000 -0.06994 0.06994 0.13988 0.00000
|
|
289 12D+1 0.65184 -0.50346 0.67664 -0.67664 0.60601
|
|
290 12D-1 -0.65184 0.67664 -0.50346 0.67664 -0.60601
|
|
291 12D+2 0.00000 -0.12114 -0.12114 0.00000 0.00000
|
|
292 12D-2 0.65184 -0.67664 0.67664 -0.50346 0.60601
|
|
293 13F 0 -0.03859 0.02511 -0.02511 0.03023 0.02471
|
|
294 13F+1 -0.02363 0.00641 -0.01851 0.02434 0.01513
|
|
295 13F-1 0.02363 -0.01851 0.00641 -0.02434 -0.01513
|
|
296 13F+2 0.00000 0.01134 0.01134 0.00000 0.00000
|
|
297 13F-2 -0.07267 0.07156 -0.07156 0.07156 0.01169
|
|
298 13F+3 0.03051 -0.02680 0.02390 -0.01291 -0.01954
|
|
299 13F-3 0.03051 -0.02390 0.02680 -0.01291 -0.01954
|
|
300 14F 0 0.19710 -0.13507 0.13507 -0.15358 0.04933
|
|
301 14F+1 0.12070 -0.05646 0.09405 -0.10896 0.03021
|
|
302 14F-1 -0.12070 0.09405 -0.05646 0.10896 -0.03021
|
|
303 14F+2 0.00000 -0.03320 -0.03320 0.00000 0.00000
|
|
304 14F-2 0.38325 -0.29823 0.29823 -0.29823 0.19779
|
|
305 14F+3 -0.15582 0.12711 -0.12142 0.08645 -0.03900
|
|
306 14F-3 -0.15582 0.12142 -0.12711 0.08645 -0.03900
|
|
307 15G 0 0.05903 -0.03765 0.03765 -0.05152 -0.01318
|
|
308 15G+1 -0.02808 0.02199 -0.01197 0.02332 -0.00085
|
|
309 15G-1 0.02808 -0.01197 0.02199 -0.02332 0.00085
|
|
310 15G+2 0.00000 -0.01240 -0.01240 0.00000 0.00000
|
|
311 15G-2 0.07942 -0.04991 0.04991 -0.06220 0.00241
|
|
312 15G+3 -0.07429 0.05818 -0.04883 0.04454 -0.00225
|
|
313 15G-3 -0.07429 0.04883 -0.05818 0.04454 -0.00225
|
|
314 15G+4 0.04989 -0.04120 0.04120 -0.02479 -0.01114
|
|
315 15G-4 0.00000 -0.00607 -0.00607 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07308
|
|
2 2S -0.09929 0.13151
|
|
3 3S 0.15421 -0.20907 0.34167
|
|
4 4S -0.05613 0.07503 -0.12817 0.05132
|
|
5 5S 0.01727 -0.02552 0.07061 -0.04330 0.10191
|
|
6 6S 0.01884 -0.02692 0.07159 -0.04291 0.09819
|
|
7 7S 0.00357 -0.00529 0.01431 -0.00866 0.02007
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00006 -0.00005 0.00011 -0.00006 0.00012
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00015 -0.00004 0.00007 -0.00003 0.00005
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00094 -0.00136 0.00316 -0.00172 0.00346
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00008 -0.00016 0.00039 -0.00022 0.00048
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00007 -0.00014 0.00033 -0.00019 0.00040
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.00019 0.00026 -0.00058 0.00031 -0.00058
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 -0.00016 0.00022 -0.00049 0.00026 -0.00049
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00098 -0.00146 0.00403 -0.00247 0.00581
|
|
97 2S 0.00243 -0.00356 0.00960 -0.00580 0.01339
|
|
98 3S 0.00484 -0.00735 0.02074 -0.01286 0.03068
|
|
99 4S 0.00474 -0.00718 0.02036 -0.01266 0.03030
|
|
100 5S 0.00063 -0.00092 0.00252 -0.00154 0.00361
|
|
101 6PX -0.00001 0.00002 -0.00006 0.00004 -0.00010
|
|
102 6PY -0.00001 0.00002 -0.00006 0.00004 -0.00010
|
|
103 6PZ -0.00001 0.00002 -0.00006 0.00004 -0.00010
|
|
104 7PX -0.00010 0.00014 -0.00033 0.00018 -0.00037
|
|
105 7PY -0.00010 0.00014 -0.00033 0.00018 -0.00037
|
|
106 7PZ -0.00010 0.00014 -0.00033 0.00018 -0.00037
|
|
107 8PX -0.00014 0.00026 -0.00101 0.00072 -0.00200
|
|
108 8PY -0.00014 0.00026 -0.00101 0.00072 -0.00200
|
|
109 8PZ -0.00014 0.00026 -0.00101 0.00072 -0.00200
|
|
110 9PX -0.00021 0.00036 -0.00126 0.00086 -0.00226
|
|
111 9PY -0.00021 0.00036 -0.00126 0.00086 -0.00226
|
|
112 9PZ -0.00021 0.00036 -0.00126 0.00086 -0.00226
|
|
113 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10D+1 0.00001 -0.00002 0.00004 -0.00002 0.00003
|
|
115 10D-1 0.00001 -0.00002 0.00004 -0.00002 0.00003
|
|
116 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10D-2 0.00001 -0.00002 0.00004 -0.00002 0.00003
|
|
118 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 11D+1 -0.00002 0.00003 -0.00001 -0.00002 0.00012
|
|
120 11D-1 -0.00002 0.00003 -0.00001 -0.00002 0.00012
|
|
121 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 11D-2 -0.00002 0.00003 -0.00001 -0.00002 0.00012
|
|
123 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 12D+1 -0.00008 0.00010 -0.00012 0.00001 0.00013
|
|
125 12D-1 -0.00008 0.00010 -0.00012 0.00001 0.00013
|
|
126 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 12D-2 -0.00008 0.00010 -0.00012 0.00001 0.00013
|
|
128 13F 0 0.00000 0.00000 0.00001 -0.00001 0.00001
|
|
129 13F+1 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
130 13F-1 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
131 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 13F-2 0.00000 0.00000 -0.00001 0.00001 -0.00002
|
|
133 13F+3 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
134 13F-3 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
135 14F 0 -0.00004 0.00005 -0.00009 0.00004 -0.00005
|
|
136 14F+1 0.00002 -0.00003 0.00006 -0.00003 0.00003
|
|
137 14F-1 0.00002 -0.00003 0.00006 -0.00003 0.00003
|
|
138 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 14F-2 0.00006 -0.00008 0.00015 -0.00006 0.00006
|
|
140 14F+3 -0.00003 0.00004 -0.00007 0.00003 -0.00004
|
|
141 14F-3 0.00003 -0.00004 0.00007 -0.00003 0.00004
|
|
142 15G 0 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
143 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 15G-2 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
147 15G+3 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
148 15G-3 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
149 15G+4 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
150 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 3 H 1S 0.00098 -0.00146 0.00403 -0.00247 0.00581
|
|
152 2S 0.00243 -0.00356 0.00960 -0.00580 0.01339
|
|
153 3S 0.00484 -0.00735 0.02074 -0.01286 0.03068
|
|
154 4S 0.00474 -0.00718 0.02036 -0.01266 0.03030
|
|
155 5S 0.00063 -0.00092 0.00252 -0.00154 0.00361
|
|
156 6PX 0.00001 -0.00002 0.00006 -0.00004 0.00010
|
|
157 6PY 0.00001 -0.00002 0.00006 -0.00004 0.00010
|
|
158 6PZ -0.00001 0.00002 -0.00006 0.00004 -0.00010
|
|
159 7PX 0.00010 -0.00014 0.00033 -0.00018 0.00037
|
|
160 7PY 0.00010 -0.00014 0.00033 -0.00018 0.00037
|
|
161 7PZ -0.00010 0.00014 -0.00033 0.00018 -0.00037
|
|
162 8PX 0.00014 -0.00026 0.00101 -0.00072 0.00200
|
|
163 8PY 0.00014 -0.00026 0.00101 -0.00072 0.00200
|
|
164 8PZ -0.00014 0.00026 -0.00101 0.00072 -0.00200
|
|
165 9PX 0.00021 -0.00036 0.00126 -0.00086 0.00226
|
|
166 9PY 0.00021 -0.00036 0.00126 -0.00086 0.00226
|
|
167 9PZ -0.00021 0.00036 -0.00126 0.00086 -0.00226
|
|
168 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10D+1 -0.00001 0.00002 -0.00004 0.00002 -0.00003
|
|
170 10D-1 -0.00001 0.00002 -0.00004 0.00002 -0.00003
|
|
171 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10D-2 0.00001 -0.00002 0.00004 -0.00002 0.00003
|
|
173 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 11D+1 0.00002 -0.00003 0.00001 0.00002 -0.00012
|
|
175 11D-1 0.00002 -0.00003 0.00001 0.00002 -0.00012
|
|
176 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 11D-2 -0.00002 0.00003 -0.00001 -0.00002 0.00012
|
|
178 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 12D+1 0.00008 -0.00010 0.00012 -0.00001 -0.00013
|
|
180 12D-1 0.00008 -0.00010 0.00012 -0.00001 -0.00013
|
|
181 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 12D-2 -0.00008 0.00010 -0.00012 0.00001 0.00013
|
|
183 13F 0 0.00000 0.00000 0.00001 -0.00001 0.00001
|
|
184 13F+1 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
185 13F-1 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
186 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
187 13F-2 0.00000 0.00000 -0.00001 0.00001 -0.00002
|
|
188 13F+3 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
189 13F-3 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
190 14F 0 -0.00004 0.00005 -0.00009 0.00004 -0.00005
|
|
191 14F+1 -0.00002 0.00003 -0.00006 0.00003 -0.00003
|
|
192 14F-1 -0.00002 0.00003 -0.00006 0.00003 -0.00003
|
|
193 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 14F-2 0.00006 -0.00008 0.00015 -0.00006 0.00006
|
|
195 14F+3 0.00003 -0.00004 0.00007 -0.00003 0.00004
|
|
196 14F-3 -0.00003 0.00004 -0.00007 0.00003 -0.00004
|
|
197 15G 0 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
198 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 15G-2 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
202 15G+3 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
203 15G-3 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
204 15G+4 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
205 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 4 H 1S 0.00098 -0.00146 0.00403 -0.00247 0.00581
|
|
207 2S 0.00243 -0.00356 0.00960 -0.00580 0.01339
|
|
208 3S 0.00484 -0.00735 0.02074 -0.01286 0.03068
|
|
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294 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F 0 0.00000 0.00001 -0.00001 -0.00001 0.00001
|
|
301 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 14F-2 0.00000 0.00001 -0.00001 -0.00001 0.00002
|
|
305 14F+3 0.00000 0.00000 0.00001 0.00000 -0.00001
|
|
306 14F-3 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
|
307 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
276 277 278 279 280
|
|
276 9PY 0.00025
|
|
277 9PZ 0.00021 0.00025
|
|
278 10D 0 0.00000 0.00000 0.00000
|
|
279 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
280 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
282 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
283 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
284 11D+1 -0.00002 -0.00002 0.00000 0.00000 0.00000
|
|
285 11D-1 0.00002 0.00002 0.00000 0.00000 0.00000
|
|
286 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 11D-2 -0.00002 -0.00002 0.00000 0.00000 0.00000
|
|
288 12D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
289 12D+1 -0.00004 -0.00005 0.00000 0.00000 0.00000
|
|
290 12D-1 0.00005 0.00005 0.00000 0.00000 0.00000
|
|
291 12D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
292 12D-2 -0.00005 -0.00004 0.00000 0.00000 0.00000
|
|
293 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
301 14F+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
302 14F-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
303 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 14F-2 -0.00002 -0.00002 0.00000 0.00000 0.00000
|
|
305 14F+3 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
306 14F-3 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
307 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
281 282 283 284 285
|
|
281 10D+2 0.00000
|
|
282 10D-2 0.00000 0.00000
|
|
283 11D 0 0.00000 0.00000 0.00000
|
|
284 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
285 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
287 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
288 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
289 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
290 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
293 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
286 287 288 289 290
|
|
286 11D+2 0.00000
|
|
287 11D-2 0.00000 0.00000
|
|
288 12D 0 0.00000 0.00000 0.00000
|
|
289 12D+1 0.00000 0.00000 0.00000 0.00001
|
|
290 12D-1 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
291 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 12D-2 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
293 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 292 293 294 295
|
|
291 12D+2 0.00000
|
|
292 12D-2 0.00000 0.00001
|
|
293 13F 0 0.00000 0.00000 0.00000
|
|
294 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 297 298 299 300
|
|
296 13F+2 0.00000
|
|
297 13F-2 0.00000 0.00000
|
|
298 13F+3 0.00000 0.00000 0.00000
|
|
299 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
300 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 302 303 304 305
|
|
301 14F+1 0.00000
|
|
302 14F-1 0.00000 0.00000
|
|
303 14F+2 0.00000 0.00000 0.00000
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 307 308 309 310
|
|
306 14F-3 0.00000
|
|
307 15G 0 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 312 313 314 315
|
|
311 15G-2 0.00000
|
|
312 15G+3 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07308
|
|
2 2S -0.09929 0.13151
|
|
3 3S 0.15421 -0.20907 0.34167
|
|
4 4S -0.05613 0.07503 -0.12817 0.05132
|
|
5 5S 0.01727 -0.02552 0.07061 -0.04330 0.10191
|
|
6 6S 0.01884 -0.02692 0.07159 -0.04291 0.09819
|
|
7 7S 0.00357 -0.00529 0.01431 -0.00866 0.02007
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00006 -0.00005 0.00011 -0.00006 0.00012
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00015 -0.00004 0.00007 -0.00003 0.00005
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00094 -0.00136 0.00316 -0.00172 0.00346
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00008 -0.00016 0.00039 -0.00022 0.00048
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00007 -0.00014 0.00033 -0.00019 0.00040
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 -0.00019 0.00026 -0.00058 0.00031 -0.00058
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 -0.00016 0.00022 -0.00049 0.00026 -0.00049
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
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307 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 302 303 304 305
|
|
301 14F+1 0.00000
|
|
302 14F-1 0.00000 0.00000
|
|
303 14F+2 0.00000 0.00000 0.00000
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 307 308 309 310
|
|
306 14F-3 0.00000
|
|
307 15G 0 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 312 313 314 315
|
|
311 15G-2 0.00000
|
|
312 15G+3 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.14615
|
|
2 2S -0.03305 0.26302
|
|
3 3S -0.09884 0.38508 0.68335
|
|
4 4S -0.02069 0.10720 0.22951 0.10264
|
|
5 5S 0.00314 -0.02132 -0.08413 -0.07252 0.20383
|
|
6 6S 0.00188 -0.01313 -0.05271 -0.04981 0.17389
|
|
7 7S 0.00019 -0.00142 -0.00595 -0.00605 0.02516
|
|
8 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 12PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 12PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 13PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 13PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 15D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 16D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 18F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 18F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 18F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 18F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 18F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 19F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 19F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 19F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 19F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 19F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 20F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 20F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 20F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 20F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 20F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 21G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 21G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 21G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 21G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 21G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 21G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 22G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 22G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 22G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 22G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 22G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 23H-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 23H-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 23H+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00036
|
|
97 2S 0.00000 0.00000 -0.00005 -0.00017 0.00239
|
|
98 3S 0.00003 -0.00029 -0.00153 -0.00210 0.01291
|
|
99 4S 0.00013 -0.00103 -0.00461 -0.00495 0.02231
|
|
100 5S 0.00002 -0.00015 -0.00066 -0.00069 0.00300
|
|
101 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
105 7PY 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
106 7PZ 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
107 8PX 0.00000 -0.00001 -0.00007 -0.00011 0.00058
|
|
108 8PY 0.00000 -0.00001 -0.00007 -0.00011 0.00058
|
|
109 8PZ 0.00000 -0.00001 -0.00007 -0.00011 0.00058
|
|
110 9PX 0.00001 -0.00006 -0.00032 -0.00035 0.00135
|
|
111 9PY 0.00001 -0.00006 -0.00032 -0.00035 0.00135
|
|
112 9PZ 0.00001 -0.00006 -0.00032 -0.00035 0.00135
|
|
113 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
120 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
121 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
123 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 12D+1 0.00000 0.00001 0.00003 0.00000 0.00005
|
|
125 12D-1 0.00000 0.00001 0.00003 0.00000 0.00005
|
|
126 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 12D-2 0.00000 0.00001 0.00003 0.00000 0.00005
|
|
128 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
136 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 14F-2 0.00000 0.00001 0.00002 0.00001 -0.00001
|
|
140 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
146 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
149 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
150 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 3 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00036
|
|
152 2S 0.00000 0.00000 -0.00005 -0.00017 0.00239
|
|
153 3S 0.00003 -0.00029 -0.00153 -0.00210 0.01291
|
|
154 4S 0.00013 -0.00103 -0.00461 -0.00495 0.02231
|
|
155 5S 0.00002 -0.00015 -0.00066 -0.00069 0.00300
|
|
156 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
158 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
159 7PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
160 7PY 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
161 7PZ 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
162 8PX 0.00000 -0.00001 -0.00007 -0.00011 0.00058
|
|
163 8PY 0.00000 -0.00001 -0.00007 -0.00011 0.00058
|
|
164 8PZ 0.00000 -0.00001 -0.00007 -0.00011 0.00058
|
|
165 9PX 0.00001 -0.00006 -0.00032 -0.00035 0.00135
|
|
166 9PY 0.00001 -0.00006 -0.00032 -0.00035 0.00135
|
|
167 9PZ 0.00001 -0.00006 -0.00032 -0.00035 0.00135
|
|
168 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
170 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
171 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
172 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
173 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
174 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
175 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
176 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
177 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
178 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
179 12D+1 0.00000 0.00001 0.00003 0.00000 0.00005
|
|
180 12D-1 0.00000 0.00001 0.00003 0.00000 0.00005
|
|
181 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
182 12D-2 0.00000 0.00001 0.00003 0.00000 0.00005
|
|
183 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
185 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
186 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
187 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
188 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
189 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
190 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
191 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
192 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
193 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
194 14F-2 0.00000 0.00001 0.00002 0.00001 -0.00001
|
|
195 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
204 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
205 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 4 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00036
|
|
207 2S 0.00000 0.00000 -0.00005 -0.00017 0.00239
|
|
208 3S 0.00003 -0.00029 -0.00153 -0.00210 0.01291
|
|
209 4S 0.00013 -0.00103 -0.00461 -0.00495 0.02231
|
|
210 5S 0.00002 -0.00015 -0.00066 -0.00069 0.00300
|
|
211 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
212 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
214 7PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
215 7PY 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
216 7PZ 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
217 8PX 0.00000 -0.00001 -0.00007 -0.00011 0.00058
|
|
218 8PY 0.00000 -0.00001 -0.00007 -0.00011 0.00058
|
|
219 8PZ 0.00000 -0.00001 -0.00007 -0.00011 0.00058
|
|
220 9PX 0.00001 -0.00006 -0.00032 -0.00035 0.00135
|
|
221 9PY 0.00001 -0.00006 -0.00032 -0.00035 0.00135
|
|
222 9PZ 0.00001 -0.00006 -0.00032 -0.00035 0.00135
|
|
223 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 11D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
230 11D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
231 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
232 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
233 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
234 12D+1 0.00000 0.00001 0.00003 0.00000 0.00005
|
|
235 12D-1 0.00000 0.00001 0.00003 0.00000 0.00005
|
|
236 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
237 12D-2 0.00000 0.00001 0.00003 0.00000 0.00005
|
|
238 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
246 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
247 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
248 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
249 14F-2 0.00000 0.00001 0.00002 0.00001 -0.00001
|
|
250 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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291 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
292 12D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
293 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
291 292 293 294 295
|
|
291 12D+2 0.00001
|
|
292 12D-2 0.00000 0.00003
|
|
293 13F 0 0.00000 0.00000 0.00000
|
|
294 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
298 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
299 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
300 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
296 297 298 299 300
|
|
296 13F+2 0.00000
|
|
297 13F-2 0.00000 0.00000
|
|
298 13F+3 0.00000 0.00000 0.00000
|
|
299 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
300 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
302 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
303 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
301 302 303 304 305
|
|
301 14F+1 0.00000
|
|
302 14F-1 0.00000 0.00000
|
|
303 14F+2 0.00000 0.00000 0.00000
|
|
304 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
305 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
307 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
306 307 308 309 310
|
|
306 14F-3 0.00000
|
|
307 15G 0 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
311 312 313 314 315
|
|
311 15G-2 0.00000
|
|
312 15G+3 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 1.99959 0.99980 0.99980 0.00000
|
|
2 2S 0.67986 0.33993 0.33993 0.00000
|
|
3 3S 1.02470 0.51235 0.51235 0.00000
|
|
4 4S 0.25318 0.12659 0.12659 0.00000
|
|
5 5S 0.41613 0.20807 0.20807 0.00000
|
|
6 6S 0.54120 0.27060 0.27060 0.00000
|
|
7 7S 0.10833 0.05417 0.05417 0.00000
|
|
8 8PX 1.01943 0.50971 0.50971 0.00000
|
|
9 8PY 1.01943 0.50971 0.50971 0.00000
|
|
10 8PZ 1.01943 0.50971 0.50971 0.00000
|
|
11 9PX 0.81261 0.40630 0.40630 0.00000
|
|
12 9PY 0.81261 0.40630 0.40630 0.00000
|
|
13 9PZ 0.81261 0.40630 0.40630 0.00000
|
|
14 10PX 0.18238 0.09119 0.09119 0.00000
|
|
15 10PY 0.18238 0.09119 0.09119 0.00000
|
|
16 10PZ 0.18238 0.09119 0.09119 0.00000
|
|
17 11PX 0.28093 0.14047 0.14047 0.00000
|
|
18 11PY 0.28093 0.14047 0.14047 0.00000
|
|
19 11PZ 0.28093 0.14047 0.14047 0.00000
|
|
20 12PX 0.35380 0.17690 0.17690 0.00000
|
|
21 12PY 0.35380 0.17690 0.17690 0.00000
|
|
22 12PZ 0.35380 0.17690 0.17690 0.00000
|
|
23 13PX 0.03420 0.01710 0.01710 0.00000
|
|
24 13PY 0.03420 0.01710 0.01710 0.00000
|
|
25 13PZ 0.03420 0.01710 0.01710 0.00000
|
|
26 14D 0 0.00000 0.00000 0.00000 0.00000
|
|
27 14D+1 0.03268 0.01634 0.01634 0.00000
|
|
28 14D-1 0.03268 0.01634 0.01634 0.00000
|
|
29 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
30 14D-2 0.03268 0.01634 0.01634 0.00000
|
|
31 15D 0 0.00000 0.00000 0.00000 0.00000
|
|
32 15D+1 0.05047 0.02523 0.02523 0.00000
|
|
33 15D-1 0.05047 0.02523 0.02523 0.00000
|
|
34 15D+2 0.00000 0.00000 0.00000 0.00000
|
|
35 15D-2 0.05047 0.02523 0.02523 0.00000
|
|
36 16D 0 0.00000 0.00000 0.00000 0.00000
|
|
37 16D+1 0.00794 0.00397 0.00397 0.00000
|
|
38 16D-1 0.00794 0.00397 0.00397 0.00000
|
|
39 16D+2 0.00000 0.00000 0.00000 0.00000
|
|
40 16D-2 0.00794 0.00397 0.00397 0.00000
|
|
41 17D 0 0.00000 0.00000 0.00000 0.00000
|
|
42 17D+1 0.00138 0.00069 0.00069 0.00000
|
|
43 17D-1 0.00138 0.00069 0.00069 0.00000
|
|
44 17D+2 0.00000 0.00000 0.00000 0.00000
|
|
45 17D-2 0.00138 0.00069 0.00069 0.00000
|
|
46 18F 0 0.00214 0.00107 0.00107 0.00000
|
|
47 18F+1 0.00080 0.00040 0.00040 0.00000
|
|
48 18F-1 0.00080 0.00040 0.00040 0.00000
|
|
49 18F+2 0.00000 0.00000 0.00000 0.00000
|
|
50 18F-2 0.00016 0.00008 0.00008 0.00000
|
|
51 18F+3 0.00134 0.00067 0.00067 0.00000
|
|
52 18F-3 0.00134 0.00067 0.00067 0.00000
|
|
53 19F 0 0.00223 0.00111 0.00111 0.00000
|
|
54 19F+1 0.00084 0.00042 0.00042 0.00000
|
|
55 19F-1 0.00084 0.00042 0.00042 0.00000
|
|
56 19F+2 0.00000 0.00000 0.00000 0.00000
|
|
57 19F-2 0.00006 0.00003 0.00003 0.00000
|
|
58 19F+3 0.00139 0.00070 0.00070 0.00000
|
|
59 19F-3 0.00139 0.00070 0.00070 0.00000
|
|
60 20F 0 0.00060 0.00030 0.00030 0.00000
|
|
61 20F+1 0.00022 0.00011 0.00011 0.00000
|
|
62 20F-1 0.00022 0.00011 0.00011 0.00000
|
|
63 20F+2 0.00000 0.00000 0.00000 0.00000
|
|
64 20F-2 0.00257 0.00128 0.00128 0.00000
|
|
65 20F+3 0.00037 0.00019 0.00019 0.00000
|
|
66 20F-3 0.00037 0.00019 0.00019 0.00000
|
|
67 21G 0 -0.00023 -0.00012 -0.00012 0.00000
|
|
68 21G+1 0.00002 0.00001 0.00001 0.00000
|
|
69 21G-1 0.00002 0.00001 0.00001 0.00000
|
|
70 21G+2 0.00000 0.00000 0.00000 0.00000
|
|
71 21G-2 0.00017 0.00009 0.00009 0.00000
|
|
72 21G+3 0.00015 0.00008 0.00008 0.00000
|
|
73 21G-3 0.00015 0.00008 0.00008 0.00000
|
|
74 21G+4 -0.00017 -0.00008 -0.00008 0.00000
|
|
75 21G-4 0.00000 0.00000 0.00000 0.00000
|
|
76 22G 0 0.00016 0.00008 0.00008 0.00000
|
|
77 22G+1 0.00002 0.00001 0.00001 0.00000
|
|
78 22G-1 0.00002 0.00001 0.00001 0.00000
|
|
79 22G+2 0.00000 0.00000 0.00000 0.00000
|
|
80 22G-2 0.00015 0.00007 0.00007 0.00000
|
|
81 22G+3 0.00013 0.00006 0.00006 0.00000
|
|
82 22G-3 0.00013 0.00006 0.00006 0.00000
|
|
83 22G+4 0.00011 0.00006 0.00006 0.00000
|
|
84 22G-4 0.00000 0.00000 0.00000 0.00000
|
|
85 23H 0 0.00000 0.00000 0.00000 0.00000
|
|
86 23H+1 0.00004 0.00002 0.00002 0.00000
|
|
87 23H-1 0.00004 0.00002 0.00002 0.00000
|
|
88 23H+2 0.00000 0.00000 0.00000 0.00000
|
|
89 23H-2 0.00000 0.00000 0.00000 0.00000
|
|
90 23H+3 0.00006 0.00003 0.00003 0.00000
|
|
91 23H-3 0.00006 0.00003 0.00003 0.00000
|
|
92 23H+4 0.00011 0.00005 0.00005 0.00000
|
|
93 23H-4 0.00000 0.00000 0.00000 0.00000
|
|
94 23H+5 0.00001 0.00000 0.00000 0.00000
|
|
95 23H-5 0.00001 0.00000 0.00000 0.00000
|
|
96 2 H 1S 0.03313 0.01656 0.01656 0.00000
|
|
97 2S 0.13662 0.06831 0.06831 0.00000
|
|
98 3S 0.40726 0.20363 0.20363 0.00000
|
|
99 4S 0.45486 0.22743 0.22743 0.00000
|
|
100 5S 0.09592 0.04796 0.04796 0.00000
|
|
101 6PX 0.00003 0.00002 0.00002 0.00000
|
|
102 6PY 0.00003 0.00002 0.00002 0.00000
|
|
103 6PZ 0.00003 0.00002 0.00002 0.00000
|
|
104 7PX 0.00021 0.00010 0.00010 0.00000
|
|
105 7PY 0.00021 0.00010 0.00010 0.00000
|
|
106 7PZ 0.00021 0.00010 0.00010 0.00000
|
|
107 8PX 0.00333 0.00166 0.00166 0.00000
|
|
108 8PY 0.00333 0.00166 0.00166 0.00000
|
|
109 8PZ 0.00333 0.00166 0.00166 0.00000
|
|
110 9PX 0.00564 0.00282 0.00282 0.00000
|
|
111 9PY 0.00564 0.00282 0.00282 0.00000
|
|
112 9PZ 0.00564 0.00282 0.00282 0.00000
|
|
113 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
114 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
116 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
117 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
118 11D 0 0.00001 0.00000 0.00000 0.00000
|
|
119 11D+1 0.00008 0.00004 0.00004 0.00000
|
|
120 11D-1 0.00008 0.00004 0.00004 0.00000
|
|
121 11D+2 0.00001 0.00000 0.00000 0.00000
|
|
122 11D-2 0.00008 0.00004 0.00004 0.00000
|
|
123 12D 0 0.00032 0.00016 0.00016 0.00000
|
|
124 12D+1 0.00041 0.00021 0.00021 0.00000
|
|
125 12D-1 0.00041 0.00021 0.00021 0.00000
|
|
126 12D+2 0.00032 0.00016 0.00016 0.00000
|
|
127 12D-2 0.00041 0.00021 0.00021 0.00000
|
|
128 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
129 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
130 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
131 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
132 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
133 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
134 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
135 14F 0 0.00001 0.00001 0.00001 0.00000
|
|
136 14F+1 0.00002 0.00001 0.00001 0.00000
|
|
137 14F-1 0.00002 0.00001 0.00001 0.00000
|
|
138 14F+2 0.00002 0.00001 0.00001 0.00000
|
|
139 14F-2 0.00005 0.00003 0.00003 0.00000
|
|
140 14F+3 0.00001 0.00001 0.00001 0.00000
|
|
141 14F-3 0.00001 0.00001 0.00001 0.00000
|
|
142 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
143 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
144 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
145 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
146 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
147 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
148 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
149 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
150 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
151 3 H 1S 0.03313 0.01656 0.01656 0.00000
|
|
152 2S 0.13662 0.06831 0.06831 0.00000
|
|
153 3S 0.40726 0.20363 0.20363 0.00000
|
|
154 4S 0.45486 0.22743 0.22743 0.00000
|
|
155 5S 0.09592 0.04796 0.04796 0.00000
|
|
156 6PX 0.00003 0.00002 0.00002 0.00000
|
|
157 6PY 0.00003 0.00002 0.00002 0.00000
|
|
158 6PZ 0.00003 0.00002 0.00002 0.00000
|
|
159 7PX 0.00021 0.00010 0.00010 0.00000
|
|
160 7PY 0.00021 0.00010 0.00010 0.00000
|
|
161 7PZ 0.00021 0.00010 0.00010 0.00000
|
|
162 8PX 0.00333 0.00166 0.00166 0.00000
|
|
163 8PY 0.00333 0.00166 0.00166 0.00000
|
|
164 8PZ 0.00333 0.00166 0.00166 0.00000
|
|
165 9PX 0.00564 0.00282 0.00282 0.00000
|
|
166 9PY 0.00564 0.00282 0.00282 0.00000
|
|
167 9PZ 0.00564 0.00282 0.00282 0.00000
|
|
168 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
169 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
170 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
171 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
172 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
173 11D 0 0.00001 0.00000 0.00000 0.00000
|
|
174 11D+1 0.00008 0.00004 0.00004 0.00000
|
|
175 11D-1 0.00008 0.00004 0.00004 0.00000
|
|
176 11D+2 0.00001 0.00000 0.00000 0.00000
|
|
177 11D-2 0.00008 0.00004 0.00004 0.00000
|
|
178 12D 0 0.00032 0.00016 0.00016 0.00000
|
|
179 12D+1 0.00041 0.00021 0.00021 0.00000
|
|
180 12D-1 0.00041 0.00021 0.00021 0.00000
|
|
181 12D+2 0.00032 0.00016 0.00016 0.00000
|
|
182 12D-2 0.00041 0.00021 0.00021 0.00000
|
|
183 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
184 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
185 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
186 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
187 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
188 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
189 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
190 14F 0 0.00001 0.00001 0.00001 0.00000
|
|
191 14F+1 0.00002 0.00001 0.00001 0.00000
|
|
192 14F-1 0.00002 0.00001 0.00001 0.00000
|
|
193 14F+2 0.00002 0.00001 0.00001 0.00000
|
|
194 14F-2 0.00005 0.00003 0.00003 0.00000
|
|
195 14F+3 0.00001 0.00001 0.00001 0.00000
|
|
196 14F-3 0.00001 0.00001 0.00001 0.00000
|
|
197 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
198 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
199 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
200 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
201 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
202 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
203 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
204 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
205 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
206 4 H 1S 0.03313 0.01656 0.01656 0.00000
|
|
207 2S 0.13662 0.06831 0.06831 0.00000
|
|
208 3S 0.40726 0.20363 0.20363 0.00000
|
|
209 4S 0.45486 0.22743 0.22743 0.00000
|
|
210 5S 0.09592 0.04796 0.04796 0.00000
|
|
211 6PX 0.00003 0.00002 0.00002 0.00000
|
|
212 6PY 0.00003 0.00002 0.00002 0.00000
|
|
213 6PZ 0.00003 0.00002 0.00002 0.00000
|
|
214 7PX 0.00021 0.00010 0.00010 0.00000
|
|
215 7PY 0.00021 0.00010 0.00010 0.00000
|
|
216 7PZ 0.00021 0.00010 0.00010 0.00000
|
|
217 8PX 0.00333 0.00166 0.00166 0.00000
|
|
218 8PY 0.00333 0.00166 0.00166 0.00000
|
|
219 8PZ 0.00333 0.00166 0.00166 0.00000
|
|
220 9PX 0.00564 0.00282 0.00282 0.00000
|
|
221 9PY 0.00564 0.00282 0.00282 0.00000
|
|
222 9PZ 0.00564 0.00282 0.00282 0.00000
|
|
223 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
224 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
225 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
226 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
227 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
228 11D 0 0.00001 0.00000 0.00000 0.00000
|
|
229 11D+1 0.00008 0.00004 0.00004 0.00000
|
|
230 11D-1 0.00008 0.00004 0.00004 0.00000
|
|
231 11D+2 0.00001 0.00000 0.00000 0.00000
|
|
232 11D-2 0.00008 0.00004 0.00004 0.00000
|
|
233 12D 0 0.00032 0.00016 0.00016 0.00000
|
|
234 12D+1 0.00041 0.00021 0.00021 0.00000
|
|
235 12D-1 0.00041 0.00021 0.00021 0.00000
|
|
236 12D+2 0.00032 0.00016 0.00016 0.00000
|
|
237 12D-2 0.00041 0.00021 0.00021 0.00000
|
|
238 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
239 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
240 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
241 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
242 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
243 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
244 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
245 14F 0 0.00001 0.00001 0.00001 0.00000
|
|
246 14F+1 0.00002 0.00001 0.00001 0.00000
|
|
247 14F-1 0.00002 0.00001 0.00001 0.00000
|
|
248 14F+2 0.00002 0.00001 0.00001 0.00000
|
|
249 14F-2 0.00005 0.00003 0.00003 0.00000
|
|
250 14F+3 0.00001 0.00001 0.00001 0.00000
|
|
251 14F-3 0.00001 0.00001 0.00001 0.00000
|
|
252 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
253 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
254 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
255 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
256 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
257 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
258 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
259 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
260 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
261 5 H 1S 0.03313 0.01656 0.01656 0.00000
|
|
262 2S 0.13662 0.06831 0.06831 0.00000
|
|
263 3S 0.40726 0.20363 0.20363 0.00000
|
|
264 4S 0.45486 0.22743 0.22743 0.00000
|
|
265 5S 0.09592 0.04796 0.04796 0.00000
|
|
266 6PX 0.00003 0.00002 0.00002 0.00000
|
|
267 6PY 0.00003 0.00002 0.00002 0.00000
|
|
268 6PZ 0.00003 0.00002 0.00002 0.00000
|
|
269 7PX 0.00021 0.00010 0.00010 0.00000
|
|
270 7PY 0.00021 0.00010 0.00010 0.00000
|
|
271 7PZ 0.00021 0.00010 0.00010 0.00000
|
|
272 8PX 0.00333 0.00166 0.00166 0.00000
|
|
273 8PY 0.00333 0.00166 0.00166 0.00000
|
|
274 8PZ 0.00333 0.00166 0.00166 0.00000
|
|
275 9PX 0.00564 0.00282 0.00282 0.00000
|
|
276 9PY 0.00564 0.00282 0.00282 0.00000
|
|
277 9PZ 0.00564 0.00282 0.00282 0.00000
|
|
278 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
279 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
280 10D-1 0.00000 0.00000 0.00000 0.00000
|
|
281 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
282 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
283 11D 0 0.00001 0.00000 0.00000 0.00000
|
|
284 11D+1 0.00008 0.00004 0.00004 0.00000
|
|
285 11D-1 0.00008 0.00004 0.00004 0.00000
|
|
286 11D+2 0.00001 0.00000 0.00000 0.00000
|
|
287 11D-2 0.00008 0.00004 0.00004 0.00000
|
|
288 12D 0 0.00032 0.00016 0.00016 0.00000
|
|
289 12D+1 0.00041 0.00021 0.00021 0.00000
|
|
290 12D-1 0.00041 0.00021 0.00021 0.00000
|
|
291 12D+2 0.00032 0.00016 0.00016 0.00000
|
|
292 12D-2 0.00041 0.00021 0.00021 0.00000
|
|
293 13F 0 0.00000 0.00000 0.00000 0.00000
|
|
294 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
295 13F-1 0.00000 0.00000 0.00000 0.00000
|
|
296 13F+2 0.00000 0.00000 0.00000 0.00000
|
|
297 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
298 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
299 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
300 14F 0 0.00001 0.00001 0.00001 0.00000
|
|
301 14F+1 0.00002 0.00001 0.00001 0.00000
|
|
302 14F-1 0.00002 0.00001 0.00001 0.00000
|
|
303 14F+2 0.00002 0.00001 0.00001 0.00000
|
|
304 14F-2 0.00005 0.00003 0.00003 0.00000
|
|
305 14F+3 0.00001 0.00001 0.00001 0.00000
|
|
306 14F-3 0.00001 0.00001 0.00001 0.00000
|
|
307 15G 0 0.00000 0.00000 0.00000 0.00000
|
|
308 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
309 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
310 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
311 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
312 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
313 15G-3 0.00000 0.00000 0.00000 0.00000
|
|
314 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
315 15G-4 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5
|
|
1 Si 11.685764 0.420877 0.420877 0.420877 0.420877
|
|
2 H 0.420877 0.788763 -0.017320 -0.017320 -0.017320
|
|
3 H 0.420877 -0.017320 0.788763 -0.017320 -0.017320
|
|
4 H 0.420877 -0.017320 -0.017320 0.788763 -0.017320
|
|
5 H 0.420877 -0.017320 -0.017320 -0.017320 0.788763
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5
|
|
1 Si 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Si 0.630726 0.000000
|
|
2 H -0.157682 0.000000
|
|
3 H -0.157682 0.000000
|
|
4 H -0.157682 0.000000
|
|
5 H -0.157682 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
|
|
Electronic spatial extent (au): <R**2>= 68.7751
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.7611 YY= -16.7611 ZZ= -16.7611
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
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= -1.4691
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -43.0452 YYYY= -43.0452 ZZZZ= -43.0452 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -14.2217 XXZZ= -14.2217 YYZZ= -14.2217
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.130182261446D+01 E-N=-7.368488718598D+02 KE= 2.912434569388D+02
|
|
Symmetry A KE= 2.130677833480D+02
|
|
Symmetry B1 KE= 2.605855786359D+01
|
|
Symmetry B2 KE= 2.605855786359D+01
|
|
Symmetry B3 KE= 2.605855786359D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -68.773435 92.240816
|
|
2 (A1)--O -6.121688 13.231728
|
|
3 (T2)--O -4.227973 12.194981
|
|
4 (T2)--O -4.227973 12.194981
|
|
5 (T2)--O -4.227973 12.194981
|
|
6 (A1)--O -0.729249 1.061348
|
|
7 (T2)--O -0.486272 0.834298
|
|
8 (T2)--O -0.486272 0.834298
|
|
9 (T2)--O -0.486272 0.834298
|
|
10 (A1)--V 0.101361 0.350242
|
|
11 (T2)--V 0.115343 0.228451
|
|
12 (T2)--V 0.115343 0.228451
|
|
13 (T2)--V 0.115343 0.228451
|
|
14 (T2)--V 0.176615 0.397491
|
|
15 (T2)--V 0.176615 0.397491
|
|
16 (T2)--V 0.176615 0.397491
|
|
17 (E)--V 0.268704 0.449971
|
|
18 (E)--V 0.268704 0.449971
|
|
19 (A1)--V 0.281195 0.372215
|
|
20 (T2)--V 0.304980 0.632476
|
|
21 (T2)--V 0.304980 0.632476
|
|
22 (T2)--V 0.304980 0.632476
|
|
23 (A1)--V 0.371770 1.297946
|
|
24 (T2)--V 0.452217 0.634975
|
|
25 (T2)--V 0.452217 0.634975
|
|
26 (T2)--V 0.452217 0.634975
|
|
27 (T1)--V 0.557126 0.652400
|
|
28 (T1)--V 0.557126 0.652400
|
|
29 (T1)--V 0.557126 0.652400
|
|
30 (A1)--V 0.638273 0.850561
|
|
31 (T2)--V 0.649905 1.099646
|
|
32 (T2)--V 0.649905 1.099646
|
|
33 (T2)--V 0.649905 1.099646
|
|
34 (T2)--V 0.744653 0.988884
|
|
35 (T2)--V 0.744653 0.988884
|
|
36 (T2)--V 0.744653 0.988884
|
|
37 (E)--V 0.768086 1.106503
|
|
38 (E)--V 0.768086 1.106503
|
|
39 (T1)--V 0.817823 0.852465
|
|
40 (T1)--V 0.817823 0.852465
|
|
41 (T1)--V 0.817823 0.852465
|
|
42 (T2)--V 0.847342 1.202047
|
|
43 (T2)--V 0.847342 1.202047
|
|
44 (T2)--V 0.847342 1.202047
|
|
45 (A1)--V 0.921949 1.067573
|
|
46 (E)--V 0.960284 1.252036
|
|
47 (E)--V 0.960284 1.252036
|
|
48 (T2)--V 0.998241 1.631309
|
|
49 (T2)--V 0.998241 1.631309
|
|
50 (T2)--V 0.998241 1.631309
|
|
51 (A1)--V 1.017027 2.072486
|
|
52 (T2)--V 1.154457 1.313317
|
|
53 (T2)--V 1.154457 1.313317
|
|
54 (T2)--V 1.154457 1.313317
|
|
55 (A1)--V 1.313909 1.652365
|
|
56 (T2)--V 1.405012 2.169598
|
|
57 (T2)--V 1.405012 2.169598
|
|
58 (T2)--V 1.405012 2.169598
|
|
59 (T1)--V 1.418095 1.689910
|
|
60 (T1)--V 1.418095 1.689910
|
|
61 (T1)--V 1.418095 1.689910
|
|
62 (E)--V 1.524594 1.665332
|
|
63 (E)--V 1.524594 1.665332
|
|
64 (T2)--V 1.574646 1.868919
|
|
65 (T2)--V 1.574646 1.868919
|
|
66 (T2)--V 1.574646 1.868919
|
|
67 (T2)--V 1.729942 2.210211
|
|
68 (T2)--V 1.729942 2.210211
|
|
69 (T2)--V 1.729942 2.210211
|
|
70 (T1)--V 1.755374 1.874331
|
|
71 (T1)--V 1.755374 1.874331
|
|
72 (T1)--V 1.755374 1.874331
|
|
73 (A1)--V 1.777493 1.993987
|
|
74 (T1)--V 1.845391 1.979150
|
|
75 (T1)--V 1.845391 1.979150
|
|
76 (T1)--V 1.845391 1.979150
|
|
77 (E)--V 2.011986 2.196622
|
|
78 (E)--V 2.011986 2.196622
|
|
79 (T2)--V 2.069095 2.306839
|
|
80 (T2)--V 2.069095 2.306839
|
|
81 (T2)--V 2.069095 2.306839
|
|
82 (T1)--V 2.176635 2.291481
|
|
83 (T1)--V 2.176635 2.291481
|
|
84 (T1)--V 2.176635 2.291481
|
|
85 (E)--V 2.197122 3.257933
|
|
86 (E)--V 2.197122 3.257933
|
|
87 (T2)--V 2.257128 3.134816
|
|
88 (T2)--V 2.257128 3.134816
|
|
89 (T2)--V 2.257128 3.134816
|
|
90 (A1)--V 2.272290 3.012376
|
|
91 (T2)--V 2.296023 2.831688
|
|
92 (T2)--V 2.296023 2.831688
|
|
93 (T2)--V 2.296023 2.831688
|
|
94 (T2)--V 2.462319 2.870155
|
|
95 (T2)--V 2.462319 2.870155
|
|
96 (T2)--V 2.462319 2.870155
|
|
97 (A1)--V 2.474013 3.164649
|
|
98 (A1)--V 2.498347 3.522713
|
|
99 (E)--V 2.522936 2.631053
|
|
100 (E)--V 2.522936 2.631053
|
|
101 (T2)--V 2.764233 3.677272
|
|
102 (T2)--V 2.764233 3.677272
|
|
103 (T2)--V 2.764233 3.677272
|
|
104 (E)--V 2.950041 3.437707
|
|
105 (E)--V 2.950041 3.437707
|
|
106 (T2)--V 2.952922 3.597865
|
|
107 (T2)--V 2.952922 3.597865
|
|
108 (T2)--V 2.952922 3.597865
|
|
109 (T1)--V 3.187274 3.550518
|
|
110 (T1)--V 3.187274 3.550518
|
|
111 (T1)--V 3.187274 3.550518
|
|
112 (T2)--V 3.198266 4.034153
|
|
113 (T2)--V 3.198266 4.034153
|
|
114 (T2)--V 3.198266 4.034153
|
|
115 (T1)--V 3.328098 3.869098
|
|
116 (T1)--V 3.328098 3.869098
|
|
117 (T1)--V 3.328098 3.869098
|
|
118 (A1)--V 3.517834 4.963320
|
|
119 (T2)--V 3.551841 4.491235
|
|
120 (T2)--V 3.551841 4.491235
|
|
121 (T2)--V 3.551841 4.491235
|
|
122 (T1)--V 3.677230 3.933451
|
|
123 (T1)--V 3.677230 3.933451
|
|
124 (T1)--V 3.677230 3.933451
|
|
125 (A2)--V 3.689923 3.804370
|
|
126 (E)--V 3.822524 4.268284
|
|
127 (E)--V 3.822524 4.268284
|
|
128 (A1)--V 3.871273 4.587636
|
|
129 (T2)--V 3.911780 4.427270
|
|
130 (T2)--V 3.911780 4.427270
|
|
131 (T2)--V 3.911780 4.427270
|
|
132 (T2)--V 3.988269 4.516302
|
|
133 (T2)--V 3.988269 4.516302
|
|
134 (T2)--V 3.988269 4.516302
|
|
135 (T1)--V 4.095553 4.508387
|
|
136 (T1)--V 4.095553 4.508387
|
|
137 (T1)--V 4.095553 4.508387
|
|
138 (A1)--V 4.254029 4.919982
|
|
139 (T1)--V 4.297884 4.609325
|
|
140 (T1)--V 4.297884 4.609325
|
|
141 (T1)--V 4.297884 4.609325
|
|
142 (T2)--V 4.311426 4.845809
|
|
143 (T2)--V 4.311426 4.845809
|
|
144 (T2)--V 4.311426 4.845809
|
|
145 (A1)--V 4.412844 4.991384
|
|
146 (E)--V 4.426122 5.191894
|
|
147 (E)--V 4.426122 5.191894
|
|
148 (T2)--V 4.483482 5.330406
|
|
149 (T2)--V 4.483482 5.330406
|
|
150 (T2)--V 4.483482 5.330406
|
|
151 (E)--V 4.773558 5.082112
|
|
152 (E)--V 4.773558 5.082112
|
|
153 (T2)--V 4.774640 6.114376
|
|
154 (T2)--V 4.774640 6.114376
|
|
155 (T2)--V 4.774640 6.114376
|
|
156 (T2)--V 5.027444 5.861814
|
|
157 (T2)--V 5.027444 5.861814
|
|
158 (T2)--V 5.027444 5.861814
|
|
159 (T1)--V 5.039920 5.222383
|
|
160 (T1)--V 5.039920 5.222383
|
|
161 (T1)--V 5.039920 5.222383
|
|
162 (A1)--V 5.098582 6.925076
|
|
163 (T2)--V 5.111831 6.182934
|
|
164 (T2)--V 5.111831 6.182934
|
|
165 (T2)--V 5.111831 6.182934
|
|
166 (E)--V 5.189243 5.558062
|
|
167 (E)--V 5.189243 5.558062
|
|
168 (T2)--V 5.315467 5.798326
|
|
169 (T2)--V 5.315467 5.798326
|
|
170 (T2)--V 5.315467 5.798326
|
|
171 (T1)--V 5.328162 5.651140
|
|
172 (T1)--V 5.328162 5.651140
|
|
173 (T1)--V 5.328162 5.651140
|
|
174 (E)--V 5.422645 5.764825
|
|
175 (E)--V 5.422645 5.764825
|
|
176 (A1)--V 5.434491 8.838326
|
|
177 (T2)--V 5.496166 5.941163
|
|
178 (T2)--V 5.496166 5.941163
|
|
179 (T2)--V 5.496166 5.941163
|
|
180 (T1)--V 5.589654 5.941842
|
|
181 (T1)--V 5.589654 5.941842
|
|
182 (T1)--V 5.589654 5.941842
|
|
183 (T2)--V 5.999607 6.667331
|
|
184 (T2)--V 5.999607 6.667331
|
|
185 (T2)--V 5.999607 6.667331
|
|
186 (T1)--V 6.002171 6.451450
|
|
187 (T1)--V 6.002171 6.451450
|
|
188 (T1)--V 6.002171 6.451450
|
|
189 (E)--V 6.240652 6.726504
|
|
190 (E)--V 6.240652 6.726504
|
|
191 (T2)--V 6.424576 8.051858
|
|
192 (T2)--V 6.424576 8.051858
|
|
193 (T2)--V 6.424576 8.051858
|
|
194 (E)--V 6.472677 8.691443
|
|
195 (E)--V 6.472677 8.691443
|
|
196 (A1)--V 6.577300 8.095516
|
|
197 (T2)--V 6.813075 7.713104
|
|
198 (T2)--V 6.813075 7.713104
|
|
199 (T2)--V 6.813075 7.713104
|
|
200 (E)--V 7.160588 8.349818
|
|
201 (E)--V 7.160588 8.349818
|
|
202 (T1)--V 7.318004 7.826383
|
|
203 (T1)--V 7.318004 7.826383
|
|
204 (T1)--V 7.318004 7.826383
|
|
205 (T2)--V 7.333676 8.157292
|
|
206 (T2)--V 7.333676 8.157292
|
|
207 (T2)--V 7.333676 8.157292
|
|
208 (A1)--V 8.393064 11.639752
|
|
209 (T2)--V 8.742621 10.750168
|
|
210 (T2)--V 8.742621 10.750168
|
|
211 (T2)--V 8.742621 10.750168
|
|
212 (A2)--V 12.615071 13.009294
|
|
213 (T1)--V 12.637330 13.045284
|
|
214 (T1)--V 12.637330 13.045284
|
|
215 (T1)--V 12.637330 13.045284
|
|
216 (T2)--V 12.654241 13.231632
|
|
217 (T2)--V 12.654241 13.231632
|
|
218 (T2)--V 12.654241 13.231632
|
|
219 (A1)--V 12.657641 13.019513
|
|
220 (T1)--V 12.670605 13.065766
|
|
221 (T1)--V 12.670605 13.065766
|
|
222 (T1)--V 12.670605 13.065766
|
|
223 (T2)--V 12.682949 13.162540
|
|
224 (T2)--V 12.682949 13.162540
|
|
225 (T2)--V 12.682949 13.162540
|
|
226 (A2)--V 12.684616 12.974643
|
|
227 (E)--V 12.688460 13.022331
|
|
228 (E)--V 12.688460 13.022331
|
|
229 (T1)--V 12.705366 13.000546
|
|
230 (T1)--V 12.705366 13.000546
|
|
231 (T1)--V 12.705366 13.000546
|
|
232 (T2)--V 12.721970 13.163366
|
|
233 (T2)--V 12.721970 13.163366
|
|
234 (T2)--V 12.721970 13.163366
|
|
235 (T2)--V 12.737900 13.278684
|
|
236 (T2)--V 12.737900 13.278684
|
|
237 (T2)--V 12.737900 13.278684
|
|
238 (T1)--V 12.739555 13.145344
|
|
239 (T1)--V 12.739555 13.145344
|
|
240 (T1)--V 12.739555 13.145344
|
|
241 (E)--V 12.772808 13.165244
|
|
242 (E)--V 12.772808 13.165244
|
|
243 (E)--V 12.818431 13.228219
|
|
244 (E)--V 12.818431 13.228219
|
|
245 (T2)--V 12.865755 13.379630
|
|
246 (T2)--V 12.865755 13.379630
|
|
247 (T2)--V 12.865755 13.379630
|
|
248 (A1)--V 12.907385 13.469596
|
|
249 (T2)--V 12.983750 13.416349
|
|
250 (T2)--V 12.983750 13.416349
|
|
251 (T2)--V 12.983750 13.416349
|
|
252 (A1)--V 12.995461 13.438157
|
|
253 (T1)--V 13.015135 13.361914
|
|
254 (T1)--V 13.015135 13.361914
|
|
255 (T1)--V 13.015135 13.361914
|
|
256 (T2)--V 13.354224 15.350928
|
|
257 (T2)--V 13.354224 15.350928
|
|
258 (T2)--V 13.354224 15.350928
|
|
259 (A1)--V 13.444312 14.661285
|
|
260 (E)--V 13.500213 13.949718
|
|
261 (E)--V 13.500213 13.949718
|
|
262 (T2)--V 13.551082 15.271353
|
|
263 (T2)--V 13.551082 15.271353
|
|
264 (T2)--V 13.551082 15.271353
|
|
265 (T1)--V 13.718869 14.134863
|
|
266 (T1)--V 13.718869 14.134863
|
|
267 (T1)--V 13.718869 14.134863
|
|
268 (E)--V 13.897306 14.334360
|
|
269 (E)--V 13.897306 14.334360
|
|
270 (T1)--V 13.904999 14.322073
|
|
271 (T1)--V 13.904999 14.322073
|
|
272 (T1)--V 13.904999 14.322073
|
|
273 (T2)--V 13.970268 14.448566
|
|
274 (T2)--V 13.970268 14.448566
|
|
275 (T2)--V 13.970268 14.448566
|
|
276 (T2)--V 14.043116 17.886911
|
|
277 (T2)--V 14.043116 17.886911
|
|
278 (T2)--V 14.043116 17.886911
|
|
279 (T1)--V 14.084517 14.676897
|
|
280 (T1)--V 14.084517 14.676897
|
|
281 (T1)--V 14.084517 14.676897
|
|
282 (E)--V 14.091819 14.714881
|
|
283 (E)--V 14.091819 14.714881
|
|
284 (T2)--V 14.115476 14.708792
|
|
285 (T2)--V 14.115476 14.708792
|
|
286 (T2)--V 14.115476 14.708792
|
|
287 (A1)--V 14.309901 16.238685
|
|
288 (T1)--V 14.541757 15.207131
|
|
289 (T1)--V 14.541757 15.207131
|
|
290 (T1)--V 14.541757 15.207131
|
|
291 (E)--V 14.570005 15.215883
|
|
292 (E)--V 14.570005 15.215883
|
|
293 (T2)--V 14.628633 15.609362
|
|
294 (T2)--V 14.628633 15.609362
|
|
295 (T2)--V 14.628633 15.609362
|
|
296 (A1)--V 15.516509 16.742014
|
|
297 (T2)--V 15.519788 17.421489
|
|
298 (T2)--V 15.519788 17.421489
|
|
299 (T2)--V 15.519788 17.421489
|
|
300 (T2)--V 16.130729 34.072996
|
|
301 (T2)--V 16.130729 34.072996
|
|
302 (T2)--V 16.130729 34.072996
|
|
303 (E)--V 17.479261 18.799622
|
|
304 (E)--V 17.479261 18.799622
|
|
305 (T2)--V 17.551495 18.884312
|
|
306 (T2)--V 17.551495 18.884312
|
|
307 (T2)--V 17.551495 18.884312
|
|
308 (T1)--V 17.866619 19.193114
|
|
309 (T1)--V 17.866619 19.193114
|
|
310 (T1)--V 17.866619 19.193114
|
|
311 (A1)--V 18.389256 20.023100
|
|
312 (T2)--V 18.530767 20.247465
|
|
313 (T2)--V 18.530767 20.247465
|
|
314 (T2)--V 18.530767 20.247465
|
|
315 (A1)--V 48.882312 80.655007
|
|
Total kinetic energy from orbitals= 2.912434569388D+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 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 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 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
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 13:00:14 2019, MaxMem= 13421772800 cpu: 30.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-5\SP\ROCCSD(T)-FC\CC-pV5Z\H4Si1\LOOS\05-Apr-2019\0\
|
|
\#p ROCCSD(T) cc-pV5Z pop=full gfprint\\G2\\0,1\Si\H,1,1.48241986\H,1,
|
|
1.48241986,2,109.47122063\H,1,1.48241986,2,109.47122063,3,120.,0\H,1,1
|
|
.48241986,2,109.47122063,3,-120.,0\\Version=ES64L-G09RevD.01\State=1-A
|
|
1\HF=-291.2679883\MP2=-291.4244378\MP3=-291.4454641\PUHF=-291.2679883\
|
|
PMP2-0=-291.4244378\MP4SDQ=-291.4495414\CCSD=-291.4504679\CCSD(T)=-291
|
|
.4548781\RMSD=5.747e-09\PG=TD [O(Si1),4C3(H1)]\\@
|
|
|
|
|
|
IT MATTERS NOT HOW DEEP YOU PLOW,
|
|
BUT HOW LONG YOU STAY IN THE FURROW.
|
|
Job cpu time: 2 days 5 hours 59 minutes 47.0 seconds.
|
|
File lengths (MBytes): RWF= 2083 Int= 0 D2E= 0 Chk= 9 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 13:00:14 2019.
|