12718 lines
865 KiB
Plaintext
12718 lines
865 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=SiH3.inp
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Output=SiH3.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-51415.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 51416.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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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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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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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,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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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,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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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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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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30-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVQZ 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=2,11=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 Sat Mar 30 21:53:36 2019, MaxMem= 0 cpu: 0.0
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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 = 2
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Si
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X 1 1.
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H 1 R 2 BETA
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H 1 R 2 BETA 3 120. 0
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H 1 R 2 BETA 3 -120. 0
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Variables:
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R 1.48481
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BETA 107.8909
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4
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IAtWgt= 28 1 1 1
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AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250
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NucSpn= 0 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460 2.7928460
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AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Sat Mar 30 21:53:36 2019, MaxMem= 33554432 cpu: 0.1
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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 1.413007 0.000000 -0.456141
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3 1 0 -0.706504 -1.223700 -0.456141
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4 1 0 -0.706504 1.223700 -0.456141
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 Si 0.000000
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2 H 1.484808 0.000000
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3 H 1.484808 2.447400 0.000000
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4 H 1.484808 2.447400 2.447400 0.000000
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Stoichiometry H3Si(2)
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Framework group C3V[C3(Si),3SGV(H)]
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Deg. of freedom 2
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Full point group C3V NOp 6
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup CS NOp 2
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Standard 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 0.080495
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2 1 0 0.000000 1.413007 -0.375646
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3 1 0 1.223700 -0.706504 -0.375646
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4 1 0 -1.223700 -0.706504 -0.375646
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---------------------------------------------------------------------
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Rotational constants (GHZ): 140.9294079 140.9294079 83.7186163
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Leave Link 202 at Sat Mar 30 21:53:36 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 15 primitive shells out of 103 were deleted.
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AO basis set (Overlap normalization):
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Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.152114449914
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0.5130000000D+06 0.2607781083D-04
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0.7682000000D+05 0.2028157922D-03
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0.1747000000D+05 0.1066649530D-02
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0.4935000000D+04 0.4503842253D-02
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0.1602000000D+04 0.1622782614D-01
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0.5741000000D+03 0.5086354442D-01
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0.2215000000D+03 0.1350620363D+00
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0.9054000000D+02 0.2810096407D+00
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0.3874000000D+02 0.3846002751D+00
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0.1695000000D+02 0.2447731501D+00
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0.6452000000D+01 0.3581541130D-01
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Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.152114449914
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0.1602000000D+04 -0.9818514227D-04
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0.5741000000D+03 -0.8033937896D-03
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0.2215000000D+03 -0.6276246020D-02
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0.9054000000D+02 -0.3168321153D-01
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0.3874000000D+02 -0.1184442739D+00
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0.1695000000D+02 -0.1631947300D+00
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0.6452000000D+01 0.3276933289D+00
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0.2874000000D+01 0.8386096255D+00
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Atom Si1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 0.152114449914
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0.5741000000D+03 -0.4194107713D-04
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0.9054000000D+02 -0.4594478384D-03
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0.3874000000D+02 0.1309605478D-02
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0.1695000000D+02 0.2647771767D-02
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0.6452000000D+01 -0.1120602294D-01
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0.2874000000D+01 -0.2477791054D+00
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0.1250000000D+01 -0.7681163209D+00
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Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.152114449914
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0.3599000000D+00 0.1000000000D+01
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Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.152114449914
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0.1699000000D+00 0.1000000000D+01
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Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.152114449914
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0.7066000000D-01 0.1000000000D+01
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Atom Si1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.152114449914
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0.1122000000D+04 0.4310266760D-03
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0.2660000000D+03 0.3578968253D-02
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0.8592000000D+02 0.1938729574D-01
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0.3233000000D+02 0.7083458531D-01
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0.1337000000D+02 0.2021530634D+00
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0.5800000000D+01 0.3509189081D+00
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0.2559000000D+01 0.5103514540D+00
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Atom Si1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.152114449914
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0.1122000000D+04 -0.7629940014D-04
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0.8592000000D+02 -0.5735085171D-02
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0.3233000000D+02 -0.1882148056D-01
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0.1337000000D+02 -0.1709703682D+00
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0.5800000000D+01 -0.2560529823D+00
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0.2559000000D+01 -0.1095575212D+01
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0.1124000000D+01 0.1337170357D+01
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Atom Si1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.152114449914
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0.3988000000D+00 0.1000000000D+01
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Atom Si1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.152114449914
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0.1533000000D+00 0.1000000000D+01
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Atom Si1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.152114449914
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0.5728000000D-01 0.1000000000D+01
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Atom Si1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.152114449914
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0.1200000000D+00 0.1000000000D+01
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Atom Si1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.152114449914
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0.3020000000D+00 0.1000000000D+01
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Atom Si1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.152114449914
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0.7600000000D+00 0.1000000000D+01
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Atom Si1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.152114449914
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0.2120000000D+00 0.1000000000D+01
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Atom Si1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.152114449914
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0.5410000000D+00 0.1000000000D+01
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Atom Si1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.152114449914
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0.4610000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 3 bf 60 - 60 0.000000000000 2.670196653469 -0.709867432932
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H2 Shell 19 S 1 bf 61 - 61 0.000000000000 2.670196653469 -0.709867432932
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0.7977000000D+00 0.1000000000D+01
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Atom H2 Shell 20 S 1 bf 62 - 62 0.000000000000 2.670196653469 -0.709867432932
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0.2581000000D+00 0.1000000000D+01
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Atom H2 Shell 21 S 1 bf 63 - 63 0.000000000000 2.670196653469 -0.709867432932
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0.8989000000D-01 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 64 - 66 0.000000000000 2.670196653469 -0.709867432932
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0.2292000000D+01 0.1000000000D+01
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Atom H2 Shell 23 P 1 bf 67 - 69 0.000000000000 2.670196653469 -0.709867432932
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0.8380000000D+00 0.1000000000D+01
|
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Atom H2 Shell 24 P 1 bf 70 - 72 0.000000000000 2.670196653469 -0.709867432932
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0.2920000000D+00 0.1000000000D+01
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|
Atom H2 Shell 25 D 1 bf 73 - 77 0.000000000000 2.670196653469 -0.709867432932
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|
0.2062000000D+01 0.1000000000D+01
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|
Atom H2 Shell 26 D 1 bf 78 - 82 0.000000000000 2.670196653469 -0.709867432932
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0.6620000000D+00 0.1000000000D+01
|
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Atom H2 Shell 27 F 1 bf 83 - 89 0.000000000000 2.670196653469 -0.709867432932
|
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|
0.1397000000D+01 0.1000000000D+01
|
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|
Atom H3 Shell 28 S 3 bf 90 - 90 2.312458135004 -1.335098326734 -0.709867432932
|
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|
0.8264000000D+02 0.2295075779D-01
|
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|
0.1241000000D+02 0.1755401181D+00
|
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0.2824000000D+01 0.8647035510D+00
|
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Atom H3 Shell 29 S 1 bf 91 - 91 2.312458135004 -1.335098326734 -0.709867432932
|
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|
0.7977000000D+00 0.1000000000D+01
|
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|
Atom H3 Shell 30 S 1 bf 92 - 92 2.312458135004 -1.335098326734 -0.709867432932
|
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|
0.2581000000D+00 0.1000000000D+01
|
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|
Atom H3 Shell 31 S 1 bf 93 - 93 2.312458135004 -1.335098326734 -0.709867432932
|
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|
0.8989000000D-01 0.1000000000D+01
|
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Atom H3 Shell 32 P 1 bf 94 - 96 2.312458135004 -1.335098326734 -0.709867432932
|
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|
0.2292000000D+01 0.1000000000D+01
|
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|
Atom H3 Shell 33 P 1 bf 97 - 99 2.312458135004 -1.335098326734 -0.709867432932
|
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|
0.8380000000D+00 0.1000000000D+01
|
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|
Atom H3 Shell 34 P 1 bf 100 - 102 2.312458135004 -1.335098326734 -0.709867432932
|
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|
0.2920000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 35 D 1 bf 103 - 107 2.312458135004 -1.335098326734 -0.709867432932
|
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0.2062000000D+01 0.1000000000D+01
|
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|
Atom H3 Shell 36 D 1 bf 108 - 112 2.312458135004 -1.335098326734 -0.709867432932
|
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0.6620000000D+00 0.1000000000D+01
|
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|
Atom H3 Shell 37 F 1 bf 113 - 119 2.312458135004 -1.335098326734 -0.709867432932
|
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0.1397000000D+01 0.1000000000D+01
|
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Atom H4 Shell 38 S 3 bf 120 - 120 -2.312458135004 -1.335098326734 -0.709867432932
|
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|
0.8264000000D+02 0.2295075779D-01
|
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|
0.1241000000D+02 0.1755401181D+00
|
||
|
0.2824000000D+01 0.8647035510D+00
|
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|
Atom H4 Shell 39 S 1 bf 121 - 121 -2.312458135004 -1.335098326734 -0.709867432932
|
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0.7977000000D+00 0.1000000000D+01
|
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Atom H4 Shell 40 S 1 bf 122 - 122 -2.312458135004 -1.335098326734 -0.709867432932
|
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0.2581000000D+00 0.1000000000D+01
|
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Atom H4 Shell 41 S 1 bf 123 - 123 -2.312458135004 -1.335098326734 -0.709867432932
|
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0.8989000000D-01 0.1000000000D+01
|
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Atom H4 Shell 42 P 1 bf 124 - 126 -2.312458135004 -1.335098326734 -0.709867432932
|
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|
0.2292000000D+01 0.1000000000D+01
|
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Atom H4 Shell 43 P 1 bf 127 - 129 -2.312458135004 -1.335098326734 -0.709867432932
|
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|
0.8380000000D+00 0.1000000000D+01
|
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Atom H4 Shell 44 P 1 bf 130 - 132 -2.312458135004 -1.335098326734 -0.709867432932
|
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0.2920000000D+00 0.1000000000D+01
|
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Atom H4 Shell 45 D 1 bf 133 - 137 -2.312458135004 -1.335098326734 -0.709867432932
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||
|
0.2062000000D+01 0.1000000000D+01
|
||
|
Atom H4 Shell 46 D 1 bf 138 - 142 -2.312458135004 -1.335098326734 -0.709867432932
|
||
|
0.6620000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 47 F 1 bf 143 - 149 -2.312458135004 -1.335098326734 -0.709867432932
|
||
|
0.1397000000D+01 0.1000000000D+01
|
||
|
There are 108 symmetry adapted cartesian basis functions of A' symmetry.
|
||
|
There are 71 symmetry adapted cartesian basis functions of A" symmetry.
|
||
|
There are 88 symmetry adapted basis functions of A' symmetry.
|
||
|
There are 61 symmetry adapted basis functions of A" symmetry.
|
||
|
149 basis functions, 244 primitive gaussians, 179 cartesian basis functions
|
||
|
9 alpha electrons 8 beta electrons
|
||
|
nuclear repulsion energy 15.6172260609 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Sat Mar 30 21:53:36 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 149 RedAO= T EigKep= 2.83D-04 NBF= 88 61
|
||
|
NBsUse= 149 1.00D-06 EigRej= -1.00D+00 NBFU= 88 61
|
||
|
Leave Link 302 at Sat Mar 30 21:53:36 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Sat Mar 30 21:53:36 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -290.373440583275
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
|
||
|
Virtual (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E)
|
||
|
(A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
|
||
|
(E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E)
|
||
|
(E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2)
|
||
|
(E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E)
|
||
|
(E) (A2) (A1) (A1) (E) (E) (E) (E) (A2) (E) (E)
|
||
|
(A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (E)
|
||
|
(E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2)
|
||
|
(A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2)
|
||
|
(E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2)
|
||
|
(E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E)
|
||
|
(A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1)
|
||
|
(E) (E) (E) (E) (A1) (E) (E) (A1)
|
||
|
The electronic state of the initial guess is 2-A1.
|
||
|
Leave Link 401 at Sat Mar 30 21:53:37 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
IVT= 117413 IEndB= 117413 NGot= 33554432 MDV= 33485880
|
||
|
LenX= 33485880 LenY= 33453398
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
Fock matrices will be formed incrementally for 20 cycles.
|
||
|
Integral accuracy reduced to 1.0D-05 until final iterations.
|
||
|
|
||
|
Cycle 1 Pass 0 IDiag 1:
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
E= -290.607476865745
|
||
|
DIIS: error= 4.00D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -290.607476865745 IErMin= 1 ErrMin= 4.00D-02
|
||
|
ErrMax= 4.00D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-01 BMatP= 1.15D-01
|
||
|
IDIUse=3 WtCom= 6.00D-01 WtEn= 4.00D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.253 Goal= None Shift= 0.000
|
||
|
GapD= 0.253 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=1.71D-03 MaxDP=5.42D-02 OVMax= 1.19D-01
|
||
|
|
||
|
Cycle 2 Pass 0 IDiag 1:
|
||
|
RMSU= 8.22D-04 CP: 9.86D-01
|
||
|
E= -290.623460454862 Delta-E= -0.015983589118 Rises=F Damp=T
|
||
|
DIIS: error= 1.97D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -290.623460454862 IErMin= 2 ErrMin= 1.97D-02
|
||
|
ErrMax= 1.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-02 BMatP= 1.15D-01
|
||
|
IDIUse=3 WtCom= 8.03D-01 WtEn= 1.97D-01
|
||
|
Coeff-Com: -0.971D+00 0.197D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.780D+00 0.178D+01
|
||
|
Gap= 0.208 Goal= None Shift= 0.000
|
||
|
RMSDP=1.65D-03 MaxDP=7.85D-02 DE=-1.60D-02 OVMax= 5.76D-02
|
||
|
|
||
|
Cycle 3 Pass 0 IDiag 1:
|
||
|
RMSU= 1.08D-03 CP: 9.68D-01 2.47D+00
|
||
|
E= -290.641279199655 Delta-E= -0.017818744793 Rises=F Damp=F
|
||
|
DIIS: error= 4.63D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -290.641279199655 IErMin= 3 ErrMin= 4.63D-03
|
||
|
ErrMax= 4.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-04 BMatP= 2.89D-02
|
||
|
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.63D-02
|
||
|
Coeff-Com: -0.426D+00 0.838D+00 0.589D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.406D+00 0.799D+00 0.608D+00
|
||
|
Gap= 0.212 Goal= None Shift= 0.000
|
||
|
RMSDP=5.17D-04 MaxDP=4.14D-02 DE=-1.78D-02 OVMax= 4.36D-02
|
||
|
|
||
|
Cycle 4 Pass 0 IDiag 1:
|
||
|
RMSU= 1.82D-04 CP: 9.68D-01 2.58D+00 5.60D-01
|
||
|
E= -290.642850381066 Delta-E= -0.001571181411 Rises=F Damp=F
|
||
|
DIIS: error= 2.21D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -290.642850381066 IErMin= 4 ErrMin= 2.21D-03
|
||
|
ErrMax= 2.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-04 BMatP= 7.12D-04
|
||
|
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.21D-02
|
||
|
Coeff-Com: -0.653D-01 0.126D+00-0.462D+00 0.140D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.638D-01 0.123D+00-0.452D+00 0.139D+01
|
||
|
Gap= 0.212 Goal= None Shift= 0.000
|
||
|
RMSDP=1.45D-04 MaxDP=9.32D-03 DE=-1.57D-03 OVMax= 2.71D-02
|
||
|
|
||
|
Cycle 5 Pass 0 IDiag 1:
|
||
|
RMSU= 1.03D-04 CP: 9.67D-01 2.62D+00 4.72D-01 1.11D+00
|
||
|
E= -290.643326310576 Delta-E= -0.000475929510 Rises=F Damp=F
|
||
|
DIIS: error= 7.36D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -290.643326310576 IErMin= 5 ErrMin= 7.36D-04
|
||
|
ErrMax= 7.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-05 BMatP= 1.52D-04
|
||
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 7.36D-03
|
||
|
Coeff-Com: -0.302D-02 0.590D-02-0.902D-01-0.173D+00 0.126D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.300D-02 0.585D-02-0.896D-01-0.172D+00 0.126D+01
|
||
|
Gap= 0.212 Goal= None Shift= 0.000
|
||
|
RMSDP=7.66D-05 MaxDP=4.06D-03 DE=-4.76D-04 OVMax= 1.15D-02
|
||
|
|
||
|
Cycle 6 Pass 0 IDiag 1:
|
||
|
RMSU= 3.37D-05 CP: 9.68D-01 2.64D+00 4.21D-01 1.30D+00 1.17D+00
|
||
|
E= -290.643381589425 Delta-E= -0.000055278849 Rises=F Damp=F
|
||
|
DIIS: error= 7.31D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -290.643381589425 IErMin= 6 ErrMin= 7.31D-05
|
||
|
ErrMax= 7.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-07 BMatP= 1.69D-05
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.303D-02-0.554D-02 0.176D-02-0.115D-01-0.961D-01 0.111D+01
|
||
|
Coeff: 0.303D-02-0.554D-02 0.176D-02-0.115D-01-0.961D-01 0.111D+01
|
||
|
Gap= 0.212 Goal= None Shift= 0.000
|
||
|
RMSDP=1.79D-05 MaxDP=1.48D-03 DE=-5.53D-05 OVMax= 1.26D-03
|
||
|
|
||
|
Cycle 7 Pass 0 IDiag 1:
|
||
|
RMSU= 7.25D-06 CP: 9.67D-01 2.64D+00 4.33D-01 1.28D+00 1.24D+00
|
||
|
CP: 1.06D+00
|
||
|
E= -290.643382532350 Delta-E= -0.000000942925 Rises=F Damp=F
|
||
|
DIIS: error= 8.55D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -290.643382532350 IErMin= 7 ErrMin= 8.55D-06
|
||
|
ErrMax= 8.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.64D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.118D-03-0.339D-03 0.140D-03 0.194D-01-0.655D-01 0.117D+00
|
||
|
Coeff-Com: 0.929D+00
|
||
|
Coeff: 0.118D-03-0.339D-03 0.140D-03 0.194D-01-0.655D-01 0.117D+00
|
||
|
Coeff: 0.929D+00
|
||
|
Gap= 0.212 Goal= None Shift= 0.000
|
||
|
RMSDP=4.65D-06 MaxDP=2.92D-04 DE=-9.43D-07 OVMax= 2.24D-04
|
||
|
|
||
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -290.643381703765 Delta-E= 0.000000828586 Rises=F Damp=F
|
||
|
DIIS: error= 1.41D-06 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -290.643381703765 IErMin= 1 ErrMin= 1.41D-06
|
||
|
ErrMax= 1.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.51D-10 BMatP= 2.51D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.212 Goal= None Shift= 0.000
|
||
|
RMSDP=4.65D-06 MaxDP=2.92D-04 DE= 8.29D-07 OVMax= 1.26D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
RMSU= 5.07D-07 CP: 1.00D+00
|
||
|
E= -290.643381704238 Delta-E= -0.000000000474 Rises=F Damp=F
|
||
|
DIIS: error= 4.35D-07 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -290.643381704238 IErMin= 2 ErrMin= 4.35D-07
|
||
|
ErrMax= 4.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 2.51D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.175D+00 0.118D+01
|
||
|
Coeff: -0.175D+00 0.118D+01
|
||
|
Gap= 0.212 Goal= None Shift= 0.000
|
||
|
RMSDP=1.31D-07 MaxDP=6.36D-06 DE=-4.74D-10 OVMax= 9.00D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
RMSU= 1.30D-07 CP: 1.00D+00 1.04D+00
|
||
|
E= -290.643381704292 Delta-E= -0.000000000054 Rises=F Damp=F
|
||
|
DIIS: error= 1.54D-07 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -290.643381704292 IErMin= 3 ErrMin= 1.54D-07
|
||
|
ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-12 BMatP= 1.90D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.591D-01 0.646D-01 0.995D+00
|
||
|
Coeff: -0.591D-01 0.646D-01 0.995D+00
|
||
|
Gap= 0.212 Goal= None Shift= 0.000
|
||
|
RMSDP=6.46D-08 MaxDP=4.80D-06 DE=-5.38D-11 OVMax= 1.52D-06
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
RMSU= 4.18D-08 CP: 1.00D+00 1.11D+00 7.58D-01
|
||
|
E= -290.643381704297 Delta-E= -0.000000000005 Rises=F Damp=F
|
||
|
DIIS: error= 4.96D-08 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -290.643381704297 IErMin= 4 ErrMin= 4.96D-08
|
||
|
ErrMax= 4.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-13 BMatP= 1.63D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.115D-01-0.931D-01 0.559D-01 0.103D+01
|
||
|
Coeff: 0.115D-01-0.931D-01 0.559D-01 0.103D+01
|
||
|
Gap= 0.212 Goal= None Shift= 0.000
|
||
|
RMSDP=9.38D-09 MaxDP=4.76D-07 DE=-5.40D-12 OVMax= 9.05D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -290.643381704 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.94D-08 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 2.906511404455D+02 PE=-7.242136491034D+02 EE= 1.273019008927D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Sat Mar 30 21:53:54 2019, MaxMem= 33554432 cpu: 16.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 3.02D-04
|
||
|
Largest core mixing into a valence orbital is 8.02D-05
|
||
|
Largest valence mixing into a core orbital is 3.11D-04
|
||
|
Largest core mixing into a valence orbital is 7.80D-05
|
||
|
Range of M.O.s used for correlation: 6 149
|
||
|
NBasis= 149 NAE= 9 NBE= 8 NFC= 5 NFV= 0
|
||
|
NROrb= 144 NOA= 4 NOB= 3 NVA= 140 NVB= 141
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.20094050D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.19597931D+02
|
||
|
|
||
|
Singles contribution to E2= -0.1004786693D-02
|
||
|
Leave Link 801 at Sat Mar 30 21:53:56 2019, MaxMem= 33554432 cpu: 1.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 4 LenV= 32708773
|
||
|
LASXX= 2916834 LTotXX= 2916834 LenRXX= 5900874
|
||
|
LTotAB= 2984040 MaxLAS= 6668352 LenRXY= 0
|
||
|
NonZer= 8817708 LenScr= 13762560 LnRSAI= 6668352
|
||
|
LnScr1= 10485760 LExtra= 0 Total= 36817546
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 3 LenV= 32708773
|
||
|
LASXX= 2194800 LTotXX= 2194800 LenRXX= 4315815
|
||
|
LTotAB= 2121015 MaxLAS= 5001264 LenRXY= 0
|
||
|
NonZer= 6510615 LenScr= 10092544 LnRSAI= 5001264
|
||
|
LnScr1= 7929856 LExtra= 0 Total= 27339479
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 3.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.5696766209D-02 E2= -0.1072881753D-01
|
||
|
alpha-beta T2 = 0.4335313597D-01 E2= -0.1103940672D+00
|
||
|
beta-beta T2 = 0.1764881113D-02 E2= -0.3679601790D-02
|
||
|
ANorm= 0.1025539001D+01
|
||
|
E2 = -0.1258072732D+00 EUMP2 = -0.29076918897750D+03
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.29064338170D+03 E(PMP2)= -0.29076918898D+03
|
||
|
Leave Link 804 at Sat Mar 30 21:54:12 2019, MaxMem= 33554432 cpu: 15.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
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.
|
||
|
Would need an additional 60293579 words for in-memory AO integral storage.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3 NumPrc= 1.
|
||
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 990000000 NMat= 33 IRICut= 52 DoRegI=T DoRafI=T ISym2E=-1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 33 NMatS0= 0 NMatT0= 12 NMatD0= 33 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3 NumPrc= 1.
|
||
|
MP4(R+Q)= 0.22371632D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.8113141D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1231698416
|
||
|
E3= -0.19695882D-01 EROMP3= -0.29078888486D+03
|
||
|
E4(SDQ)= -0.37859667D-02 ROMP4(SDQ)= -0.29079267083D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.12311281 E(Corr)= -290.76649451
|
||
|
NORM(A)= 0.10242347D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3 NumPrc= 1.
|
||
|
Norm of the A-vectors is 2.0867623D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1255957021
|
||
|
DE(Corr)= -0.14239752 E(CORR)= -290.78577923 Delta=-1.93D-02
|
||
|
NORM(A)= 0.10254581D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3 NumPrc= 1.
|
||
|
Norm of the A-vectors is 1.9049420D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1394329438
|
||
|
DE(Corr)= -0.14307538 E(CORR)= -290.78645709 Delta=-6.78D-04
|
||
|
NORM(A)= 0.10338359D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3 NumPrc= 1.
|
||
|
Norm of the A-vectors is 8.6041330D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1490402257
|
||
|
DE(Corr)= -0.14706505 E(CORR)= -290.79044675 Delta=-3.99D-03
|
||
|
NORM(A)= 0.10416073D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3 NumPrc= 1.
|
||
|
Norm of the A-vectors is 1.1502458D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1494989744
|
||
|
DE(Corr)= -0.15001355 E(CORR)= -290.79339525 Delta=-2.95D-03
|
||
|
NORM(A)= 0.10422264D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3 NumPrc= 1.
|
||
|
Norm of the A-vectors is 7.5026200D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1504551552
|
||
|
DE(Corr)= -0.15016687 E(CORR)= -290.79354857 Delta=-1.53D-04
|
||
|
NORM(A)= 0.10431144D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3 NumPrc= 1.
|
||
|
Norm of the A-vectors is 7.7514287D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1504459502
|
||
|
DE(Corr)= -0.15044853 E(CORR)= -290.79383024 Delta=-2.82D-04
|
||
|
NORM(A)= 0.10431129D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3 NumPrc= 1.
|
||
|
Norm of the A-vectors is 3.0113018D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1504473273
|
||
|
DE(Corr)= -0.15044609 E(CORR)= -290.79382779 Delta= 2.44D-06
|
||
|
NORM(A)= 0.10431132D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3 NumPrc= 1.
|
||
|
Norm of the A-vectors is 9.9235222D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1504467720
|
||
|
DE(Corr)= -0.15044669 E(CORR)= -290.79382839 Delta=-5.96D-07
|
||
|
NORM(A)= 0.10431146D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3 NumPrc= 1.
|
||
|
Norm of the A-vectors is 2.9611018D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1504471253
|
||
|
DE(Corr)= -0.15044703 E(CORR)= -290.79382874 Delta=-3.49D-07
|
||
|
NORM(A)= 0.10431146D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 34
|
||
|
NAB= 12 NAA= 6 NBB= 3 NumPrc= 1.
|
||
|
Norm of the A-vectors is 9.9868939D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1504470791
|
||
|
DE(Corr)= -0.15044712 E(CORR)= -290.79382882 Delta=-8.23D-08
|
||
|
NORM(A)= 0.10431145D+01
|
||
|
CI/CC converged in 11 iterations to DelEn=-8.23D-08 Conv= 1.00D-07 ErrA1= 9.99D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 2.95D-02
|
||
|
Time for triples= 146.35 seconds.
|
||
|
T4(CCSD)= -0.40640336D-02
|
||
|
T5(CCSD)= 0.85082149D-04
|
||
|
CCSD(T)= -0.29079780777D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Sat Mar 30 22:05:13 2019, MaxMem= 33554432 cpu: 236.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1)
|
||
|
Virtual (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E)
|
||
|
(A1) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1)
|
||
|
(E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E)
|
||
|
(E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2)
|
||
|
(E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2)
|
||
|
(E) (E) (A1) (A1) (E) (E) (E) (E) (A2) (A1) (E)
|
||
|
(E) (A1) (E) (E) (E) (E) (A2) (A1) (E) (E) (E)
|
||
|
(E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2)
|
||
|
(A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2)
|
||
|
(E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2)
|
||
|
(E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E)
|
||
|
(A2) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2) (A1)
|
||
|
(E) (E) (E) (E) (A1) (E) (E) (A1)
|
||
|
The electronic state is 2-A1.
|
||
|
Alpha occ. eigenvalues -- -68.78581 -6.13577 -4.24836 -4.23872 -4.23872
|
||
|
Alpha occ. eigenvalues -- -0.72852 -0.49636 -0.49636 -0.33582
|
||
|
Alpha virt. eigenvalues -- 0.11845 0.11845 0.13720 0.18115 0.20667
|
||
|
Alpha virt. eigenvalues -- 0.20667 0.22468 0.25411 0.25411 0.32549
|
||
|
Alpha virt. eigenvalues -- 0.32549 0.35260 0.45388 0.55560 0.55560
|
||
|
Alpha virt. eigenvalues -- 0.66863 0.69621 0.69621 0.72855 0.75696
|
||
|
Alpha virt. eigenvalues -- 0.75696 0.77986 0.79428 0.79428 0.87487
|
||
|
Alpha virt. eigenvalues -- 0.87487 0.91977 0.96343 0.98435 0.98435
|
||
|
Alpha virt. eigenvalues -- 1.02304 1.05942 1.08746 1.08746 1.16974
|
||
|
Alpha virt. eigenvalues -- 1.16974 1.23484 1.39810 1.45717 1.45717
|
||
|
Alpha virt. eigenvalues -- 1.79896 1.79896 1.83206 1.97003 2.00841
|
||
|
Alpha virt. eigenvalues -- 2.00841 2.05106 2.05106 2.14725 2.18480
|
||
|
Alpha virt. eigenvalues -- 2.18480 2.27640 2.27686 2.27686 2.28804
|
||
|
Alpha virt. eigenvalues -- 2.31152 2.31152 2.34579 2.37308 2.47860
|
||
|
Alpha virt. eigenvalues -- 2.47860 2.52119 2.52119 2.54911 2.57292
|
||
|
Alpha virt. eigenvalues -- 2.58744 2.58744 2.66207 2.70421 2.70421
|
||
|
Alpha virt. eigenvalues -- 2.81843 2.81843 2.86877 2.87248 3.03229
|
||
|
Alpha virt. eigenvalues -- 3.03229 3.15904 3.15904 3.22232 3.42540
|
||
|
Alpha virt. eigenvalues -- 3.42540 3.58496 3.59091 3.59091 3.69130
|
||
|
Alpha virt. eigenvalues -- 3.75534 3.75534 3.84831 5.94056 6.07660
|
||
|
Alpha virt. eigenvalues -- 6.10198 6.10198 6.12430 6.12430 6.20970
|
||
|
Alpha virt. eigenvalues -- 6.34788 6.34870 6.34870 6.43420 6.47054
|
||
|
Alpha virt. eigenvalues -- 6.47054 6.59860 6.59860 6.63634 6.81376
|
||
|
Alpha virt. eigenvalues -- 6.81376 6.82051 6.82725 6.82725 7.08468
|
||
|
Alpha virt. eigenvalues -- 7.59607 7.59607 7.82124 8.01008 8.01008
|
||
|
Alpha virt. eigenvalues -- 8.15397 8.15397 8.18854 8.28463 8.30433
|
||
|
Alpha virt. eigenvalues -- 8.30433 8.30668 8.37248 8.37248 8.44947
|
||
|
Alpha virt. eigenvalues -- 8.48202 8.48943 8.48943 8.91834 8.91834
|
||
|
Alpha virt. eigenvalues -- 8.95608 8.98302 9.07963 9.07963 9.30520
|
||
|
Alpha virt. eigenvalues -- 9.30520 9.43380 10.45911 10.45911 13.00116
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
|
||
|
Eigenvalues -- -68.78581 -6.13577 -4.24836 -4.23872 -4.23872
|
||
|
1 1 Si 1S 1.00045 -0.26697 0.00000 0.00000 -0.00003
|
||
|
2 2S -0.00469 0.52379 0.00000 0.00000 -0.00018
|
||
|
3 3S -0.00253 -0.51959 0.00000 0.00000 -0.00033
|
||
|
4 4S -0.00065 0.03212 0.00000 0.00000 0.00181
|
||
|
5 5S -0.00024 -0.01541 0.00000 0.00000 -0.00608
|
||
|
6 6S -0.00022 0.00342 0.00000 0.00000 -0.00076
|
||
|
7 7PX 0.00000 0.00000 1.06636 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 1.06636 0.00000
|
||
|
9 7PZ -0.00005 0.00007 0.00000 0.00000 1.06664
|
||
|
10 8PX 0.00000 0.00000 0.15034 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.15034 0.00000
|
||
|
12 8PZ -0.00005 0.00002 0.00000 0.00000 0.15082
|
||
|
13 9PX 0.00000 0.00000 0.02026 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.02026 0.00000
|
||
|
15 9PZ 0.00014 0.00036 0.00000 0.00000 0.02074
|
||
|
16 10PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
18 10PZ 0.00013 0.00123 0.00000 0.00000 -0.00094
|
||
|
19 11PX 0.00000 0.00000 0.00047 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00047 0.00000
|
||
|
21 11PZ 0.00001 -0.00039 0.00000 0.00000 0.00062
|
||
|
22 12D 0 0.00002 0.00035 0.00000 0.00000 0.00048
|
||
|
23 12D+1 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 -0.00011 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 -0.00035 0.00000
|
||
|
26 12D-2 0.00000 0.00000 -0.00035 0.00000 0.00000
|
||
|
27 13D 0 0.00013 0.00062 0.00000 0.00000 0.00112
|
||
|
28 13D+1 0.00000 0.00000 -0.00098 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 -0.00098 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 -0.00144 0.00000
|
||
|
31 13D-2 0.00000 0.00000 -0.00144 0.00000 0.00000
|
||
|
32 14D 0 0.00001 0.00038 0.00000 0.00000 -0.00011
|
||
|
33 14D+1 0.00000 0.00000 0.00072 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00072 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00073 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00073 0.00000 0.00000
|
||
|
37 15F 0 -0.00003 -0.00028 0.00000 0.00000 -0.00040
|
||
|
38 15F+1 0.00000 0.00000 -0.00015 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.00015 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00042 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00042 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00004 0.00056 0.00000 0.00000 0.00072
|
||
|
44 16F 0 -0.00006 -0.00019 0.00000 0.00000 -0.00001
|
||
|
45 16F+1 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00012 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00010 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00010 0.00033 0.00000 0.00000 0.00029
|
||
|
51 17G 0 0.00000 -0.00002 0.00000 0.00000 -0.00004
|
||
|
52 17G+1 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00008 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
55 17G-2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 -0.00004 -0.00013 0.00000 0.00000 -0.00014
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
59 17G-4 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
60 2 H 1S -0.00001 0.00007 0.00000 0.00028 -0.00009
|
||
|
61 2S 0.00002 0.00012 0.00000 0.00095 -0.00046
|
||
|
62 3S 0.00026 0.00283 0.00000 -0.00115 0.00206
|
||
|
63 4S 0.00006 -0.00063 0.00000 -0.00036 0.00035
|
||
|
64 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
65 5PY 0.00002 0.00005 0.00000 -0.00011 0.00007
|
||
|
66 5PZ 0.00000 -0.00002 0.00000 0.00003 -0.00001
|
||
|
67 6PX 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
68 6PY -0.00007 -0.00037 0.00000 -0.00047 0.00009
|
||
|
69 6PZ 0.00002 0.00011 0.00000 0.00023 0.00005
|
||
|
70 7PX 0.00000 0.00000 0.00025 0.00000 0.00000
|
||
|
71 7PY -0.00013 -0.00085 0.00000 0.00075 -0.00092
|
||
|
72 7PZ 0.00004 0.00029 0.00000 -0.00011 0.00046
|
||
|
73 8D 0 0.00000 -0.00003 0.00000 -0.00006 0.00005
|
||
|
74 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
75 8D-1 0.00000 -0.00004 0.00000 -0.00009 0.00001
|
||
|
76 8D+2 0.00000 -0.00007 0.00000 -0.00013 0.00008
|
||
|
77 8D-2 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
78 9D 0 -0.00002 -0.00008 0.00000 -0.00004 -0.00001
|
||
|
79 9D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
80 9D-1 -0.00003 -0.00014 0.00000 -0.00020 -0.00010
|
||
|
81 9D+2 -0.00005 -0.00022 0.00000 -0.00017 -0.00008
|
||
|
82 9D-2 0.00000 0.00000 -0.00010 0.00000 0.00000
|
||
|
83 10F 0 0.00000 -0.00006 0.00000 -0.00006 -0.00001
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00004 0.00000 0.00002 -0.00004
|
||
|
86 10F+2 0.00000 -0.00009 0.00000 -0.00009 -0.00003
|
||
|
87 10F-2 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00010 0.00000 0.00008 -0.00002
|
||
|
90 3 H 1S -0.00001 0.00007 0.00024 -0.00014 -0.00009
|
||
|
91 2S 0.00002 0.00012 0.00082 -0.00048 -0.00046
|
||
|
92 3S 0.00026 0.00283 -0.00099 0.00057 0.00206
|
||
|
93 4S 0.00006 -0.00063 -0.00031 0.00018 0.00035
|
||
|
94 5PX 0.00001 0.00004 -0.00008 0.00005 0.00006
|
||
|
95 5PY -0.00001 -0.00002 0.00005 -0.00002 -0.00004
|
||
|
96 5PZ 0.00000 -0.00002 0.00002 -0.00001 -0.00001
|
||
|
97 6PX -0.00006 -0.00032 -0.00033 0.00025 0.00008
|
||
|
98 6PY 0.00003 0.00018 0.00025 -0.00004 -0.00005
|
||
|
99 6PZ 0.00002 0.00011 0.00020 -0.00011 0.00005
|
||
|
100 7PX -0.00011 -0.00074 0.00062 -0.00022 -0.00080
|
||
|
101 7PY 0.00006 0.00043 -0.00022 0.00037 0.00046
|
||
|
102 7PZ 0.00004 0.00029 -0.00010 0.00006 0.00046
|
||
|
103 8D 0 0.00000 -0.00003 -0.00005 0.00003 0.00005
|
||
|
104 8D+1 0.00000 -0.00004 -0.00006 0.00004 0.00001
|
||
|
105 8D-1 0.00000 0.00002 0.00004 -0.00001 0.00000
|
||
|
106 8D+2 0.00000 0.00003 0.00004 -0.00006 -0.00004
|
||
|
107 8D-2 0.00000 -0.00006 -0.00011 0.00004 0.00007
|
||
|
108 9D 0 -0.00002 -0.00008 -0.00004 0.00002 -0.00001
|
||
|
109 9D+1 -0.00002 -0.00012 -0.00014 0.00010 -0.00009
|
||
|
110 9D-1 0.00001 0.00007 0.00010 -0.00003 0.00005
|
||
|
111 9D+2 0.00002 0.00011 0.00003 -0.00012 0.00004
|
||
|
112 9D-2 -0.00004 -0.00019 -0.00015 0.00003 -0.00007
|
||
|
113 10F 0 0.00000 -0.00006 -0.00005 0.00003 -0.00001
|
||
|
114 10F+1 0.00000 0.00003 0.00002 -0.00001 -0.00004
|
||
|
115 10F-1 0.00000 -0.00002 -0.00001 0.00000 0.00002
|
||
|
116 10F+2 0.00000 0.00004 0.00002 -0.00004 0.00001
|
||
|
117 10F-2 0.00000 -0.00007 -0.00007 0.00002 -0.00002
|
||
|
118 10F+3 0.00000 0.00000 0.00002 0.00004 0.00000
|
||
|
119 10F-3 0.00000 0.00010 0.00007 -0.00004 -0.00002
|
||
|
120 4 H 1S -0.00001 0.00007 -0.00024 -0.00014 -0.00009
|
||
|
121 2S 0.00002 0.00012 -0.00082 -0.00048 -0.00046
|
||
|
122 3S 0.00026 0.00283 0.00099 0.00057 0.00206
|
||
|
123 4S 0.00006 -0.00063 0.00031 0.00018 0.00035
|
||
|
124 5PX -0.00001 -0.00004 -0.00008 -0.00005 -0.00006
|
||
|
125 5PY -0.00001 -0.00002 -0.00005 -0.00002 -0.00004
|
||
|
126 5PZ 0.00000 -0.00002 -0.00002 -0.00001 -0.00001
|
||
|
127 6PX 0.00006 0.00032 -0.00033 -0.00025 -0.00008
|
||
|
128 6PY 0.00003 0.00018 -0.00025 -0.00004 -0.00005
|
||
|
129 6PZ 0.00002 0.00011 -0.00020 -0.00011 0.00005
|
||
|
130 7PX 0.00011 0.00074 0.00062 0.00022 0.00080
|
||
|
131 7PY 0.00006 0.00043 0.00022 0.00037 0.00046
|
||
|
132 7PZ 0.00004 0.00029 0.00010 0.00006 0.00046
|
||
|
133 8D 0 0.00000 -0.00003 0.00005 0.00003 0.00005
|
||
|
134 8D+1 0.00000 0.00004 -0.00006 -0.00004 -0.00001
|
||
|
135 8D-1 0.00000 0.00002 -0.00004 -0.00001 0.00000
|
||
|
136 8D+2 0.00000 0.00003 -0.00004 -0.00006 -0.00004
|
||
|
137 8D-2 0.00000 0.00006 -0.00011 -0.00004 -0.00007
|
||
|
138 9D 0 -0.00002 -0.00008 0.00004 0.00002 -0.00001
|
||
|
139 9D+1 0.00002 0.00012 -0.00014 -0.00010 0.00009
|
||
|
140 9D-1 0.00001 0.00007 -0.00010 -0.00003 0.00005
|
||
|
141 9D+2 0.00002 0.00011 -0.00003 -0.00012 0.00004
|
||
|
142 9D-2 0.00004 0.00019 -0.00015 -0.00003 0.00007
|
||
|
143 10F 0 0.00000 -0.00006 0.00005 0.00003 -0.00001
|
||
|
144 10F+1 0.00000 -0.00003 0.00002 0.00001 0.00004
|
||
|
145 10F-1 0.00000 -0.00002 0.00001 0.00000 0.00002
|
||
|
146 10F+2 0.00000 0.00004 -0.00002 -0.00004 0.00001
|
||
|
147 10F-2 0.00000 0.00007 -0.00007 -0.00002 0.00002
|
||
|
148 10F+3 0.00000 0.00000 0.00002 -0.00004 0.00000
|
||
|
149 10F-3 0.00000 0.00010 -0.00007 -0.00004 -0.00002
|
||
|
6 7 8 9 10
|
||
|
(A1)--O (E)--O (E)--O (A1)--O (E)--V
|
||
|
Eigenvalues -- -0.72852 -0.49636 -0.49636 -0.33582 0.11845
|
||
|
1 1 Si 1S 0.05458 0.00000 0.00000 0.02597 0.00000
|
||
|
2 2S -0.11542 0.00000 0.00000 -0.05553 0.00000
|
||
|
3 3S 0.28761 0.00000 0.00000 0.14529 0.00000
|
||
|
4 4S 0.19435 0.00000 0.00000 0.09399 0.00000
|
||
|
5 5S 0.41915 0.00000 0.00000 0.28337 0.00000
|
||
|
6 6S 0.07985 0.00000 0.00000 0.27169 0.00000
|
||
|
7 7PX 0.00000 -0.16976 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 -0.16976 0.00000 -0.03542
|
||
|
9 7PZ 0.04612 0.00000 0.00000 -0.20558 0.00000
|
||
|
10 8PX 0.00000 -0.01475 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 -0.01475 0.00000 -0.00541
|
||
|
12 8PZ 0.00439 0.00000 0.00000 -0.01679 0.00000
|
||
|
13 9PX 0.00000 0.20024 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.20024 0.00000 0.06078
|
||
|
15 9PZ -0.05043 0.00000 0.00000 0.26298 0.00000
|
||
|
16 10PX 0.00000 0.22440 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.22440 0.00000 0.09933
|
||
|
18 10PZ -0.05448 0.00000 0.00000 0.46957 0.00000
|
||
|
19 11PX 0.00000 0.03847 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.03847 0.00000 2.36611
|
||
|
21 11PZ -0.01330 0.00000 0.00000 0.20169 0.00000
|
||
|
22 12D 0 -0.00659 0.00000 0.00000 0.07049 0.00000
|
||
|
23 12D+1 0.00000 -0.01489 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 -0.01489 0.00000 -0.17403
|
||
|
25 12D+2 0.00000 0.00000 -0.02364 0.00000 -0.26889
|
||
|
26 12D-2 0.00000 -0.02364 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.01844 0.00000 0.00000 0.05591 0.00000
|
||
|
28 13D+1 0.00000 -0.02550 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 -0.02550 0.00000 0.06963
|
||
|
30 13D+2 0.00000 0.00000 -0.04197 0.00000 0.09522
|
||
|
31 13D-2 0.00000 -0.04197 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.01259 0.00000 0.00000 0.02251 0.00000
|
||
|
33 14D+1 0.00000 -0.02076 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.02076 0.00000 0.01325
|
||
|
35 14D+2 0.00000 0.00000 -0.03260 0.00000 0.02411
|
||
|
36 14D-2 0.00000 -0.03260 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00402 0.00000 0.00000 0.01105 0.00000
|
||
|
38 15F+1 0.00000 -0.00131 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -0.00131 0.00000 -0.01410
|
||
|
40 15F+2 0.00000 0.00000 0.00163 0.00000 0.05738
|
||
|
41 15F-2 0.00000 0.00163 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 -0.00740 0.00000 0.00000 0.00732 0.00000
|
||
|
44 16F 0 0.00643 0.00000 0.00000 0.00108 0.00000
|
||
|
45 16F+1 0.00000 -0.00437 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 -0.00437 0.00000 0.01203
|
||
|
47 16F+2 0.00000 0.00000 0.00802 0.00000 -0.01869
|
||
|
48 16F-2 0.00000 0.00802 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 -0.01165 0.00000 0.00000 0.00583 0.00000
|
||
|
51 17G 0 0.00046 0.00000 0.00000 0.00090 0.00000
|
||
|
52 17G+1 0.00000 0.00142 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00142 0.00000 -0.00379
|
||
|
54 17G+2 0.00000 0.00000 0.00048 0.00000 -0.00318
|
||
|
55 17G-2 0.00000 0.00048 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00370 0.00000 0.00000 -0.00102 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00215 0.00000 -0.01138
|
||
|
59 17G-4 0.00000 -0.00215 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.03324 0.00000 0.06001 -0.01372 -0.02085
|
||
|
61 2S 0.08485 0.00000 0.15761 -0.03734 -0.05938
|
||
|
62 3S 0.13520 0.00000 0.28074 -0.06406 -0.12621
|
||
|
63 4S 0.04132 0.00000 0.13479 -0.07144 -2.07409
|
||
|
64 5PX 0.00000 0.00042 0.00000 0.00000 0.00000
|
||
|
65 5PY -0.00178 0.00000 -0.00238 0.00053 0.00560
|
||
|
66 5PZ 0.00045 0.00000 0.00092 0.00093 -0.00154
|
||
|
67 6PX 0.00000 0.00240 0.00000 0.00000 0.00000
|
||
|
68 6PY -0.00730 0.00000 -0.00910 0.00084 -0.02655
|
||
|
69 6PZ 0.00186 0.00000 0.00364 0.00434 0.01146
|
||
|
70 7PX 0.00000 0.00267 0.00000 0.00000 0.00000
|
||
|
71 7PY -0.01268 0.00000 -0.02173 0.00260 0.07370
|
||
|
72 7PZ 0.00286 0.00000 0.00735 0.01092 -0.00296
|
||
|
73 8D 0 -0.00012 0.00000 -0.00028 0.00014 0.00002
|
||
|
74 8D+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
75 8D-1 -0.00018 0.00000 -0.00044 -0.00010 0.00066
|
||
|
76 8D+2 -0.00029 0.00000 -0.00063 0.00013 0.00037
|
||
|
77 8D-2 0.00000 -0.00008 0.00000 0.00000 0.00000
|
||
|
78 9D 0 -0.00089 0.00000 -0.00021 0.00090 -0.00030
|
||
|
79 9D+1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
||
|
80 9D-1 -0.00070 0.00000 -0.00054 -0.00198 -0.00625
|
||
|
81 9D+2 -0.00127 0.00000 -0.00075 -0.00029 -0.00402
|
||
|
82 9D-2 0.00000 -0.00092 0.00000 0.00000 0.00000
|
||
|
83 10F 0 -0.00004 0.00000 0.00006 -0.00007 0.00020
|
||
|
84 10F+1 0.00000 -0.00010 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00009 0.00000 -0.00014 -0.00015 0.00001
|
||
|
86 10F+2 -0.00003 0.00000 0.00016 -0.00016 -0.00043
|
||
|
87 10F-2 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 -0.00022 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00001 0.00000 -0.00015 0.00008 0.00035
|
||
|
90 3 H 1S 0.03324 0.05197 -0.03001 -0.01372 0.01043
|
||
|
91 2S 0.08485 0.13650 -0.07881 -0.03734 0.02969
|
||
|
92 3S 0.13520 0.24313 -0.14037 -0.06406 0.06310
|
||
|
93 4S 0.04132 0.11673 -0.06739 -0.07144 1.03704
|
||
|
94 5PX -0.00155 -0.00168 0.00121 0.00046 -0.00199
|
||
|
95 5PY 0.00089 0.00121 -0.00028 -0.00026 0.00216
|
||
|
96 5PZ 0.00045 0.00080 -0.00046 0.00093 0.00077
|
||
|
97 6PX -0.00632 -0.00623 0.00498 0.00073 0.01515
|
||
|
98 6PY 0.00365 0.00498 -0.00047 -0.00042 -0.00031
|
||
|
99 6PZ 0.00186 0.00315 -0.00182 0.00434 -0.00573
|
||
|
100 7PX -0.01098 -0.01563 0.01057 0.00225 -0.01430
|
||
|
101 7PY 0.00634 0.01057 -0.00343 -0.00130 0.04894
|
||
|
102 7PZ 0.00286 0.00636 -0.00367 0.01092 0.00148
|
||
|
103 8D 0 -0.00012 -0.00024 0.00014 0.00014 -0.00001
|
||
|
104 8D+1 -0.00016 -0.00033 0.00020 -0.00008 -0.00035
|
||
|
105 8D-1 0.00009 0.00020 -0.00010 0.00005 0.00006
|
||
|
106 8D+2 0.00015 0.00024 -0.00022 -0.00007 0.00069
|
||
|
107 8D-2 -0.00025 -0.00049 0.00024 0.00012 0.00019
|
||
|
108 9D 0 -0.00089 -0.00018 0.00010 0.00090 0.00015
|
||
|
109 9D+1 -0.00061 -0.00041 0.00022 -0.00171 0.00353
|
||
|
110 9D-1 0.00035 0.00022 -0.00016 0.00099 -0.00013
|
||
|
111 9D+2 0.00064 -0.00007 -0.00088 0.00014 -0.00627
|
||
|
112 9D-2 -0.00110 -0.00079 -0.00007 -0.00025 -0.00130
|
||
|
113 10F 0 -0.00004 0.00005 -0.00003 -0.00007 -0.00010
|
||
|
114 10F+1 0.00008 -0.00013 0.00002 -0.00013 0.00001
|
||
|
115 10F-1 -0.00005 0.00002 -0.00011 0.00008 0.00003
|
||
|
116 10F+2 0.00001 -0.00005 0.00007 0.00008 0.00006
|
||
|
117 10F-2 -0.00002 0.00013 -0.00005 -0.00014 0.00028
|
||
|
118 10F+3 0.00000 0.00011 0.00019 0.00000 -0.00016
|
||
|
119 10F-3 0.00001 -0.00013 0.00007 0.00008 -0.00018
|
||
|
120 4 H 1S 0.03324 -0.05197 -0.03001 -0.01372 0.01043
|
||
|
121 2S 0.08485 -0.13650 -0.07881 -0.03734 0.02969
|
||
|
122 3S 0.13520 -0.24313 -0.14037 -0.06406 0.06310
|
||
|
123 4S 0.04132 -0.11673 -0.06739 -0.07144 1.03704
|
||
|
124 5PX 0.00155 -0.00168 -0.00121 -0.00046 0.00199
|
||
|
125 5PY 0.00089 -0.00121 -0.00028 -0.00026 0.00216
|
||
|
126 5PZ 0.00045 -0.00080 -0.00046 0.00093 0.00077
|
||
|
127 6PX 0.00632 -0.00623 -0.00498 -0.00073 -0.01515
|
||
|
128 6PY 0.00365 -0.00498 -0.00047 -0.00042 -0.00031
|
||
|
129 6PZ 0.00186 -0.00315 -0.00182 0.00434 -0.00573
|
||
|
130 7PX 0.01098 -0.01563 -0.01057 -0.00225 0.01430
|
||
|
131 7PY 0.00634 -0.01057 -0.00343 -0.00130 0.04894
|
||
|
132 7PZ 0.00286 -0.00636 -0.00367 0.01092 0.00148
|
||
|
133 8D 0 -0.00012 0.00024 0.00014 0.00014 -0.00001
|
||
|
134 8D+1 0.00016 -0.00033 -0.00020 0.00008 0.00035
|
||
|
135 8D-1 0.00009 -0.00020 -0.00010 0.00005 0.00006
|
||
|
136 8D+2 0.00015 -0.00024 -0.00022 -0.00007 0.00069
|
||
|
137 8D-2 0.00025 -0.00049 -0.00024 -0.00012 -0.00019
|
||
|
138 9D 0 -0.00089 0.00018 0.00010 0.00090 0.00015
|
||
|
139 9D+1 0.00061 -0.00041 -0.00022 0.00171 -0.00353
|
||
|
140 9D-1 0.00035 -0.00022 -0.00016 0.00099 -0.00013
|
||
|
141 9D+2 0.00064 0.00007 -0.00088 0.00014 -0.00627
|
||
|
142 9D-2 0.00110 -0.00079 0.00007 0.00025 0.00130
|
||
|
143 10F 0 -0.00004 -0.00005 -0.00003 -0.00007 -0.00010
|
||
|
144 10F+1 -0.00008 -0.00013 -0.00002 0.00013 -0.00001
|
||
|
145 10F-1 -0.00005 -0.00002 -0.00011 0.00008 0.00003
|
||
|
146 10F+2 0.00001 0.00005 0.00007 0.00008 0.00006
|
||
|
147 10F-2 0.00002 0.00013 0.00005 0.00014 -0.00028
|
||
|
148 10F+3 0.00000 0.00011 -0.00019 0.00000 0.00016
|
||
|
149 10F-3 0.00001 0.00013 0.00007 0.00008 -0.00018
|
||
|
11 12 13 14 15
|
||
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 0.11845 0.13720 0.18115 0.20667 0.20667
|
||
|
1 1 Si 1S 0.00000 0.03215 0.00821 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.07667 -0.03533 0.00000 0.00000
|
||
|
3 3S 0.00000 0.17732 0.01974 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.11713 -1.01403 0.00000 0.00000
|
||
|
5 5S 0.00000 1.17265 3.53696 0.00000 0.00000
|
||
|
6 6S 0.00000 2.92022 -0.99341 0.00000 0.00000
|
||
|
7 7PX -0.03542 0.00000 0.00000 0.00000 -0.15368
|
||
|
8 7PY 0.00000 0.00000 0.00000 -0.15368 0.00000
|
||
|
9 7PZ 0.00000 0.02992 0.06192 0.00000 0.00000
|
||
|
10 8PX -0.00541 0.00000 0.00000 0.00000 -0.01962
|
||
|
11 8PY 0.00000 0.00000 0.00000 -0.01962 0.00000
|
||
|
12 8PZ 0.00000 0.01360 -0.00004 0.00000 0.00000
|
||
|
13 9PX 0.06078 0.00000 0.00000 0.00000 0.15169
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.15169 0.00000
|
||
|
15 9PZ 0.00000 -0.07798 -0.03285 0.00000 0.00000
|
||
|
16 10PX 0.09933 0.00000 0.00000 0.00000 2.60404
|
||
|
17 10PY 0.00000 0.00000 0.00000 2.60404 0.00000
|
||
|
18 10PZ 0.00000 -0.10470 -1.30234 0.00000 0.00000
|
||
|
19 11PX 2.36611 0.00000 0.00000 0.00000 -0.13559
|
||
|
20 11PY 0.00000 0.00000 0.00000 -0.13559 0.00000
|
||
|
21 11PZ 0.00000 -1.14993 1.11004 0.00000 0.00000
|
||
|
22 12D 0 0.00000 -0.07263 -0.45824 0.00000 0.00000
|
||
|
23 12D+1 -0.17403 0.00000 0.00000 0.00000 -0.19425
|
||
|
24 12D-1 0.00000 0.00000 0.00000 -0.19425 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 -0.30763 0.00000
|
||
|
26 12D-2 -0.26889 0.00000 0.00000 0.00000 -0.30763
|
||
|
27 13D 0 0.00000 -0.00677 -0.26649 0.00000 0.00000
|
||
|
28 13D+1 0.06963 0.00000 0.00000 0.00000 -0.28693
|
||
|
29 13D-1 0.00000 0.00000 0.00000 -0.28693 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 -0.44055 0.00000
|
||
|
31 13D-2 0.09522 0.00000 0.00000 0.00000 -0.44055
|
||
|
32 14D 0 0.00000 0.01976 -0.02900 0.00000 0.00000
|
||
|
33 14D+1 0.01325 0.00000 0.00000 0.00000 0.03350
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.03350 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.04922 0.00000
|
||
|
36 14D-2 0.02411 0.00000 0.00000 0.00000 0.04922
|
||
|
37 15F 0 0.00000 0.02664 0.11715 0.00000 0.00000
|
||
|
38 15F+1 -0.01410 0.00000 0.00000 0.00000 -0.08698
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.08698 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.13745 0.00000
|
||
|
41 15F-2 0.05738 0.00000 0.00000 0.00000 0.13745
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 -0.02880 -0.21824 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00299 0.05507 0.00000 0.00000
|
||
|
45 16F+1 0.01203 0.00000 0.00000 0.00000 -0.02569
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.02569 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.04087 0.00000
|
||
|
48 16F-2 -0.01869 0.00000 0.00000 0.00000 0.04087
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 -0.00743 -0.09063 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00059 -0.00040 0.00000 0.00000
|
||
|
52 17G+1 -0.00379 0.00000 0.00000 0.00000 0.03222
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.03222 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.01147 0.00000
|
||
|
55 17G-2 -0.00318 0.00000 0.00000 0.00000 0.01147
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 -0.00361 0.04876 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.04197 0.00000
|
||
|
59 17G-4 0.01138 0.00000 0.00000 0.00000 -0.04197
|
||
|
60 2 H 1S 0.00000 -0.00723 0.01545 0.00645 0.00000
|
||
|
61 2S 0.00000 -0.04941 0.04969 0.00975 0.00000
|
||
|
62 3S 0.00000 -0.04205 -0.60567 -0.96705 0.00000
|
||
|
63 4S 0.00000 -1.72889 -0.23463 -1.89012 0.00000
|
||
|
64 5PX 0.00101 0.00000 0.00000 0.00000 0.00240
|
||
|
65 5PY 0.00000 0.00319 -0.00488 -0.00308 0.00000
|
||
|
66 5PZ 0.00000 -0.00066 0.00024 0.00200 0.00000
|
||
|
67 6PX 0.00843 0.00000 0.00000 0.00000 -0.00018
|
||
|
68 6PY 0.00000 -0.03349 0.01351 -0.00250 0.00000
|
||
|
69 6PZ 0.00000 0.00226 0.00626 0.00013 0.00000
|
||
|
70 7PX 0.04068 0.00000 0.00000 0.00000 0.00761
|
||
|
71 7PY 0.00000 0.16478 0.39776 0.62418 0.00000
|
||
|
72 7PZ 0.00000 -0.04978 -0.13266 -0.20037 0.00000
|
||
|
73 8D 0 0.00000 -0.00118 -0.00302 -0.00241 0.00000
|
||
|
74 8D+1 -0.00015 0.00000 0.00000 0.00000 0.00058
|
||
|
75 8D-1 0.00000 -0.00153 -0.00231 -0.00443 0.00000
|
||
|
76 8D+2 0.00000 -0.00190 -0.00512 -0.00589 0.00000
|
||
|
77 8D-2 0.00080 0.00000 0.00000 0.00000 -0.00167
|
||
|
78 9D 0 0.00000 0.00664 0.02557 0.02587 0.00000
|
||
|
79 9D+1 0.00191 0.00000 0.00000 0.00000 -0.00251
|
||
|
80 9D-1 0.00000 0.01045 0.02433 0.04197 0.00000
|
||
|
81 9D+2 0.00000 0.01110 0.04967 0.06028 0.00000
|
||
|
82 9D-2 -0.00702 0.00000 0.00000 0.00000 0.00726
|
||
|
83 10F 0 0.00000 0.00018 0.00109 0.00085 0.00000
|
||
|
84 10F+1 0.00004 0.00000 0.00000 0.00000 -0.00005
|
||
|
85 10F-1 0.00000 -0.00020 -0.00113 -0.00060 0.00000
|
||
|
86 10F+2 0.00000 0.00033 0.00181 0.00130 0.00000
|
||
|
87 10F-2 0.00022 0.00000 0.00000 0.00000 -0.00031
|
||
|
88 10F+3 0.00018 0.00000 0.00000 0.00000 -0.00043
|
||
|
89 10F-3 0.00000 -0.00010 -0.00265 -0.00190 0.00000
|
||
|
90 3 H 1S -0.01806 -0.00723 0.01545 -0.00322 0.00558
|
||
|
91 2S -0.05143 -0.04941 0.04969 -0.00487 0.00844
|
||
|
92 3S -0.10930 -0.04205 -0.60567 0.48352 -0.83749
|
||
|
93 4S -1.79621 -1.72889 -0.23463 0.94506 -1.63689
|
||
|
94 5PX 0.00445 0.00276 -0.00423 0.00237 -0.00171
|
||
|
95 5PY -0.00199 -0.00160 0.00244 0.00103 0.00237
|
||
|
96 5PZ -0.00133 -0.00066 0.00024 -0.00100 0.00173
|
||
|
97 6PX -0.01781 -0.02900 0.01170 0.00101 -0.00192
|
||
|
98 6PY 0.01515 0.01674 -0.00676 -0.00076 0.00101
|
||
|
99 6PZ 0.00992 0.00226 0.00626 -0.00006 0.00011
|
||
|
100 7PX 0.06545 0.14270 0.34447 -0.26698 0.47004
|
||
|
101 7PY -0.01430 -0.08239 -0.19888 0.16175 -0.26698
|
||
|
102 7PZ -0.00256 -0.04978 -0.13266 0.10019 -0.17353
|
||
|
103 8D 0 0.00002 -0.00118 -0.00302 0.00121 -0.00209
|
||
|
104 8D+1 0.00046 -0.00133 -0.00200 0.00217 -0.00318
|
||
|
105 8D-1 -0.00035 0.00077 0.00116 -0.00067 0.00217
|
||
|
106 8D+2 0.00019 0.00095 0.00256 -0.00273 0.00183
|
||
|
107 8D-2 0.00047 -0.00165 -0.00443 0.00183 -0.00484
|
||
|
108 9D 0 -0.00026 0.00664 0.02557 -0.01293 0.02240
|
||
|
109 9D+1 -0.00421 0.00905 0.02107 -0.01926 0.03085
|
||
|
110 9D-1 0.00353 -0.00523 -0.01217 0.00861 -0.01926
|
||
|
111 9D+2 -0.00130 -0.00555 -0.02484 0.02051 -0.02296
|
||
|
112 9D-2 -0.00477 0.00961 0.04302 -0.02296 0.04702
|
||
|
113 10F 0 0.00017 0.00018 0.00109 -0.00042 0.00073
|
||
|
114 10F+1 0.00001 -0.00017 -0.00098 0.00024 -0.00046
|
||
|
115 10F-1 0.00001 0.00010 0.00056 -0.00019 0.00024
|
||
|
116 10F+2 0.00028 -0.00017 -0.00091 0.00009 -0.00070
|
||
|
117 10F-2 -0.00027 0.00029 0.00157 -0.00070 0.00090
|
||
|
118 10F+3 -0.00009 0.00000 0.00000 0.00037 0.00021
|
||
|
119 10F-3 0.00031 -0.00010 -0.00265 0.00095 -0.00165
|
||
|
120 4 H 1S 0.01806 -0.00723 0.01545 -0.00322 -0.00558
|
||
|
121 2S 0.05143 -0.04941 0.04969 -0.00487 -0.00844
|
||
|
122 3S 0.10930 -0.04205 -0.60567 0.48352 0.83749
|
||
|
123 4S 1.79621 -1.72889 -0.23463 0.94506 1.63689
|
||
|
124 5PX 0.00445 -0.00276 0.00423 -0.00237 -0.00171
|
||
|
125 5PY 0.00199 -0.00160 0.00244 0.00103 -0.00237
|
||
|
126 5PZ 0.00133 -0.00066 0.00024 -0.00100 -0.00173
|
||
|
127 6PX -0.01781 0.02900 -0.01170 -0.00101 -0.00192
|
||
|
128 6PY -0.01515 0.01674 -0.00676 -0.00076 -0.00101
|
||
|
129 6PZ -0.00992 0.00226 0.00626 -0.00006 -0.00011
|
||
|
130 7PX 0.06545 -0.14270 -0.34447 0.26698 0.47004
|
||
|
131 7PY 0.01430 -0.08239 -0.19888 0.16175 0.26698
|
||
|
132 7PZ 0.00256 -0.04978 -0.13266 0.10019 0.17353
|
||
|
133 8D 0 -0.00002 -0.00118 -0.00302 0.00121 0.00209
|
||
|
134 8D+1 0.00046 0.00133 0.00200 -0.00217 -0.00318
|
||
|
135 8D-1 0.00035 0.00077 0.00116 -0.00067 -0.00217
|
||
|
136 8D+2 -0.00019 0.00095 0.00256 -0.00273 -0.00183
|
||
|
137 8D-2 0.00047 0.00165 0.00443 -0.00183 -0.00484
|
||
|
138 9D 0 0.00026 0.00664 0.02557 -0.01293 -0.02240
|
||
|
139 9D+1 -0.00421 -0.00905 -0.02107 0.01926 0.03085
|
||
|
140 9D-1 -0.00353 -0.00523 -0.01217 0.00861 0.01926
|
||
|
141 9D+2 0.00130 -0.00555 -0.02484 0.02051 0.02296
|
||
|
142 9D-2 -0.00477 -0.00961 -0.04302 0.02296 0.04702
|
||
|
143 10F 0 -0.00017 0.00018 0.00109 -0.00042 -0.00073
|
||
|
144 10F+1 0.00001 0.00017 0.00098 -0.00024 -0.00046
|
||
|
145 10F-1 -0.00001 0.00010 0.00056 -0.00019 -0.00024
|
||
|
146 10F+2 -0.00028 -0.00017 -0.00091 0.00009 0.00070
|
||
|
147 10F-2 -0.00027 -0.00029 -0.00157 0.00070 0.00090
|
||
|
148 10F+3 -0.00009 0.00000 0.00000 -0.00037 0.00021
|
||
|
149 10F-3 -0.00031 -0.00010 -0.00265 0.00095 0.00165
|
||
|
16 17 18 19 20
|
||
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 0.22468 0.25411 0.25411 0.32549 0.32549
|
||
|
1 1 Si 1S -0.00251 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.02869 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.01240 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.10385 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -0.60750 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 2.48553 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.00405 0.00000 -0.02781
|
||
|
8 7PY 0.00000 -0.00405 0.00000 -0.02781 0.00000
|
||
|
9 7PZ 0.08418 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.00323 0.00000 0.02644
|
||
|
11 8PY 0.00000 -0.00323 0.00000 0.02644 0.00000
|
||
|
12 8PZ -0.02616 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00501 0.00000 0.00810
|
||
|
14 9PY 0.00000 0.00501 0.00000 0.00810 0.00000
|
||
|
15 9PZ 0.02107 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.16090 0.00000 -2.28364
|
||
|
17 10PY 0.00000 0.16090 0.00000 -2.28364 0.00000
|
||
|
18 10PZ -1.22800 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.17449 0.00000 -3.48424
|
||
|
20 11PY 0.00000 0.17449 0.00000 -3.48424 0.00000
|
||
|
21 11PZ 0.72218 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.35656 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.82371 0.00000 1.42484
|
||
|
24 12D-1 0.00000 0.82371 0.00000 1.42484 0.00000
|
||
|
25 12D+2 0.00000 -0.73175 0.00000 2.18482 0.00000
|
||
|
26 12D-2 0.00000 0.00000 -0.73175 0.00000 2.18482
|
||
|
27 13D 0 -0.10625 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 -0.10661 0.00000 0.27896
|
||
|
29 13D-1 0.00000 -0.10661 0.00000 0.27896 0.00000
|
||
|
30 13D+2 0.00000 0.02699 0.00000 0.45002 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.02699 0.00000 0.45002
|
||
|
32 14D 0 0.07094 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.10134 0.00000 0.04267
|
||
|
34 14D-1 0.00000 0.10134 0.00000 0.04267 0.00000
|
||
|
35 14D+2 0.00000 -0.06382 0.00000 0.05267 0.00000
|
||
|
36 14D-2 0.00000 0.00000 -0.06382 0.00000 0.05267
|
||
|
37 15F 0 0.06797 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.05441 0.00000 0.14591
|
||
|
39 15F-1 0.00000 -0.05441 0.00000 0.14591 0.00000
|
||
|
40 15F+2 0.00000 0.02331 0.00000 -0.41417 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.02331 0.00000 -0.41417
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 -0.09765 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00526 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00581 0.00000 0.01029
|
||
|
46 16F-1 0.00000 0.00581 0.00000 0.01029 0.00000
|
||
|
47 16F+2 0.00000 0.00009 0.00000 -0.01325 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00009 0.00000 -0.01325
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 -0.00380 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 -0.00518 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00247 0.00000 -0.03641
|
||
|
53 17G-1 0.00000 0.00247 0.00000 -0.03641 0.00000
|
||
|
54 17G+2 0.00000 0.00616 0.00000 -0.00225 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00616 0.00000 -0.00225
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.01823 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00272 0.00000 -0.01974 0.00000
|
||
|
59 17G-4 0.00000 0.00000 -0.00272 0.00000 0.01974
|
||
|
60 2 H 1S -0.01034 0.00021 0.00000 -0.02351 0.00000
|
||
|
61 2S -0.01487 0.00616 0.00000 -0.15815 0.00000
|
||
|
62 3S -0.32821 -0.14627 0.00000 1.55178 0.00000
|
||
|
63 4S -0.57646 -0.24656 0.00000 5.18220 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.00130 0.00000 0.00072
|
||
|
65 5PY -0.00089 -0.00046 0.00000 -0.00537 0.00000
|
||
|
66 5PZ -0.00305 -0.00023 0.00000 0.00309 0.00000
|
||
|
67 6PX 0.00000 0.00000 -0.02731 0.00000 0.01534
|
||
|
68 6PY -0.00092 0.00927 0.00000 0.04550 0.00000
|
||
|
69 6PZ 0.00116 0.02315 0.00000 -0.01252 0.00000
|
||
|
70 7PX 0.00000 0.00000 0.05302 0.00000 -0.10654
|
||
|
71 7PY 0.10908 0.03103 0.00000 -0.89710 0.00000
|
||
|
72 7PZ -0.04736 -0.06318 0.00000 0.23372 0.00000
|
||
|
73 8D 0 -0.00073 0.00093 0.00000 0.00315 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00096 0.00000 0.00062
|
||
|
75 8D-1 0.00148 -0.00069 0.00000 0.00203 0.00000
|
||
|
76 8D+2 -0.00103 -0.00007 0.00000 0.00624 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00117 0.00000 -0.00291
|
||
|
78 9D 0 0.00545 0.00165 0.00000 -0.03052 0.00000
|
||
|
79 9D+1 0.00000 0.00000 -0.00491 0.00000 0.00201
|
||
|
80 9D-1 -0.00100 -0.00038 0.00000 -0.02729 0.00000
|
||
|
81 9D+2 0.00893 0.00321 0.00000 -0.05735 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00223 0.00000 0.01289
|
||
|
83 10F 0 0.00053 -0.00025 0.00000 -0.00370 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00065 0.00000 0.00026
|
||
|
85 10F-1 0.00018 -0.00217 0.00000 0.00221 0.00000
|
||
|
86 10F+2 0.00085 -0.00118 0.00000 -0.00295 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00058 0.00000 -0.00133
|
||
|
88 10F+3 0.00000 0.00000 0.00215 0.00000 -0.00036
|
||
|
89 10F-3 0.00012 -0.00042 0.00000 0.00408 0.00000
|
||
|
90 3 H 1S -0.01034 -0.00010 0.00018 0.01175 -0.02036
|
||
|
91 2S -0.01487 -0.00308 0.00534 0.07908 -0.13696
|
||
|
92 3S -0.32821 0.07313 -0.12667 -0.77589 1.34388
|
||
|
93 4S -0.57646 0.12328 -0.21352 -2.59110 4.48792
|
||
|
94 5PX -0.00077 0.00076 -0.00002 0.00264 -0.00385
|
||
|
95 5PY 0.00044 0.00086 0.00076 -0.00080 0.00264
|
||
|
96 5PZ -0.00305 0.00011 -0.00020 -0.00155 0.00268
|
||
|
97 6PX -0.00080 -0.01584 0.00013 -0.01306 0.03796
|
||
|
98 6PY 0.00046 -0.01817 -0.01584 0.02288 -0.01306
|
||
|
99 6PZ 0.00116 -0.01158 0.02005 0.00626 -0.01084
|
||
|
100 7PX 0.09446 0.00952 0.03652 0.34232 -0.69946
|
||
|
101 7PY -0.05454 0.04752 0.00952 -0.30418 0.34232
|
||
|
102 7PZ -0.04736 0.03159 -0.05471 -0.11686 0.20241
|
||
|
103 8D 0 -0.00073 -0.00046 0.00081 -0.00158 0.00273
|
||
|
104 8D+1 0.00128 0.00071 -0.00027 -0.00061 0.00168
|
||
|
105 8D-1 -0.00074 0.00055 0.00071 0.00098 -0.00061
|
||
|
106 8D+2 0.00051 0.00086 0.00054 -0.00063 -0.00396
|
||
|
107 8D-2 -0.00089 0.00054 0.00024 -0.00396 0.00395
|
||
|
108 9D 0 0.00545 -0.00083 0.00143 0.01526 -0.02643
|
||
|
109 9D+1 -0.00087 -0.00197 -0.00151 0.01269 -0.01996
|
||
|
110 9D-1 0.00050 -0.00378 -0.00197 -0.00532 0.01269
|
||
|
111 9D+2 -0.00447 0.00248 -0.00043 -0.00467 0.03041
|
||
|
112 9D-2 0.00773 -0.00043 0.00297 0.03041 -0.03979
|
||
|
113 10F 0 0.00053 0.00012 -0.00021 0.00185 -0.00321
|
||
|
114 10F+1 0.00015 0.00122 -0.00146 -0.00084 0.00172
|
||
|
115 10F-1 -0.00009 -0.00005 0.00122 0.00075 -0.00084
|
||
|
116 10F+2 -0.00042 0.00014 0.00076 -0.00174 0.00070
|
||
|
117 10F-2 0.00073 0.00076 -0.00074 0.00070 -0.00254
|
||
|
118 10F+3 0.00000 -0.00186 -0.00107 0.00031 0.00018
|
||
|
119 10F-3 0.00012 0.00021 -0.00037 -0.00204 0.00353
|
||
|
120 4 H 1S -0.01034 -0.00010 -0.00018 0.01175 0.02036
|
||
|
121 2S -0.01487 -0.00308 -0.00534 0.07908 0.13696
|
||
|
122 3S -0.32821 0.07313 0.12667 -0.77589 -1.34388
|
||
|
123 4S -0.57646 0.12328 0.21352 -2.59110 -4.48792
|
||
|
124 5PX 0.00077 -0.00076 -0.00002 -0.00264 -0.00385
|
||
|
125 5PY 0.00044 0.00086 -0.00076 -0.00080 -0.00264
|
||
|
126 5PZ -0.00305 0.00011 0.00020 -0.00155 -0.00268
|
||
|
127 6PX 0.00080 0.01584 0.00013 0.01306 0.03796
|
||
|
128 6PY 0.00046 -0.01817 0.01584 0.02288 0.01306
|
||
|
129 6PZ 0.00116 -0.01158 -0.02005 0.00626 0.01084
|
||
|
130 7PX -0.09446 -0.00952 0.03652 -0.34232 -0.69946
|
||
|
131 7PY -0.05454 0.04752 -0.00952 -0.30418 -0.34232
|
||
|
132 7PZ -0.04736 0.03159 0.05471 -0.11686 -0.20241
|
||
|
133 8D 0 -0.00073 -0.00046 -0.00081 -0.00158 -0.00273
|
||
|
134 8D+1 -0.00128 -0.00071 -0.00027 0.00061 0.00168
|
||
|
135 8D-1 -0.00074 0.00055 -0.00071 0.00098 0.00061
|
||
|
136 8D+2 0.00051 0.00086 -0.00054 -0.00063 0.00396
|
||
|
137 8D-2 0.00089 -0.00054 0.00024 0.00396 0.00395
|
||
|
138 9D 0 0.00545 -0.00083 -0.00143 0.01526 0.02643
|
||
|
139 9D+1 0.00087 0.00197 -0.00151 -0.01269 -0.01996
|
||
|
140 9D-1 0.00050 -0.00378 0.00197 -0.00532 -0.01269
|
||
|
141 9D+2 -0.00447 0.00248 0.00043 -0.00467 -0.03041
|
||
|
142 9D-2 -0.00773 0.00043 0.00297 -0.03041 -0.03979
|
||
|
143 10F 0 0.00053 0.00012 0.00021 0.00185 0.00321
|
||
|
144 10F+1 -0.00015 -0.00122 -0.00146 0.00084 0.00172
|
||
|
145 10F-1 -0.00009 -0.00005 -0.00122 0.00075 0.00084
|
||
|
146 10F+2 -0.00042 0.00014 -0.00076 -0.00174 -0.00070
|
||
|
147 10F-2 -0.00073 -0.00076 -0.00074 -0.00070 -0.00254
|
||
|
148 10F+3 0.00000 0.00186 -0.00107 -0.00031 0.00018
|
||
|
149 10F-3 0.00012 0.00021 0.00037 -0.00204 -0.00353
|
||
|
21 22 23 24 25
|
||
|
(A1)--V (A1)--V (E)--V (E)--V (A2)--V
|
||
|
Eigenvalues -- 0.35260 0.45388 0.55560 0.55560 0.66863
|
||
|
1 1 Si 1S -0.01306 -0.03488 0.00000 0.00000 0.00000
|
||
|
2 2S 0.05337 0.08965 0.00000 0.00000 0.00000
|
||
|
3 3S -0.05119 -0.18755 0.00000 0.00000 0.00000
|
||
|
4 4S -0.65315 0.25166 0.00000 0.00000 0.00000
|
||
|
5 5S 0.56580 -1.50973 0.00000 0.00000 0.00000
|
||
|
6 6S 10.18406 2.85369 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.12971 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.12971 0.00000
|
||
|
9 7PZ 0.01298 -0.05543 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.03059 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.03059 0.00000
|
||
|
12 8PZ 0.01058 0.00170 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.04802 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 -0.04802 0.00000
|
||
|
15 9PZ -0.00855 0.01231 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 3.99733 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 -3.99733 0.00000
|
||
|
18 10PZ -1.34735 0.41815 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 1.06699 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 -1.06699 0.00000
|
||
|
21 11PZ -1.42220 -0.62842 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -1.80233 0.57464 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 -1.61153 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 1.61153 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 2.68025 0.00000
|
||
|
26 12D-2 0.00000 0.00000 -2.68025 0.00000 0.00000
|
||
|
27 13D 0 -0.29126 -0.14555 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 -0.28509 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.28509 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.44610 0.00000
|
||
|
31 13D-2 0.00000 0.00000 -0.44610 0.00000 0.00000
|
||
|
32 14D 0 -0.04945 0.00684 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.02534 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 -0.02534 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 -0.04565 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.04565 0.00000 0.00000
|
||
|
37 15F 0 0.33631 -0.00229 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.07716 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.07716 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 -0.42229 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.42229 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.22705
|
||
|
43 15F-3 -0.70024 0.08418 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.01746 -0.00475 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.03181 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.03181 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 -0.04481 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.04481 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.04529
|
||
|
50 16F-3 -0.02454 -0.00101 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.01914 -0.00951 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.07156 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 -0.07156 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 -0.00782 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00782 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.02799
|
||
|
57 17G-3 0.06251 -0.03560 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 -0.04808 0.00000
|
||
|
59 17G-4 0.00000 0.00000 -0.04808 0.00000 0.00000
|
||
|
60 2 H 1S -0.00301 0.04547 0.00000 0.05711 0.00000
|
||
|
61 2S 0.07638 0.02491 0.00000 -0.20681 0.00000
|
||
|
62 3S -1.52588 1.08959 0.00000 4.16463 0.00000
|
||
|
63 4S -3.43878 -1.51700 0.00000 1.56363 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.01461 0.00000 0.03452
|
||
|
65 5PY 0.00303 0.01864 0.00000 0.01996 0.00000
|
||
|
66 5PZ -0.00176 -0.00099 0.00000 -0.01139 0.00000
|
||
|
67 6PX 0.00000 0.00000 -0.06444 0.00000 -0.12194
|
||
|
68 6PY -0.01624 -0.07792 0.00000 -0.08296 0.00000
|
||
|
69 6PZ 0.01916 0.00438 0.00000 0.04755 0.00000
|
||
|
70 7PX 0.00000 0.00000 0.38643 0.00000 0.60702
|
||
|
71 7PY 0.63082 0.23073 0.00000 -0.79272 0.00000
|
||
|
72 7PZ -0.27497 0.02213 0.00000 0.06452 0.00000
|
||
|
73 8D 0 -0.00036 -0.00142 0.00000 0.00147 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00032 0.00000 -0.00029
|
||
|
75 8D-1 -0.00275 -0.00117 0.00000 -0.00064 0.00000
|
||
|
76 8D+2 -0.00266 -0.00161 0.00000 0.00285 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00326 0.00000 -0.00164
|
||
|
78 9D 0 0.01073 0.00449 0.00000 -0.03529 0.00000
|
||
|
79 9D+1 0.00000 0.00000 -0.00646 0.00000 0.00318
|
||
|
80 9D-1 0.02566 0.00250 0.00000 -0.02528 0.00000
|
||
|
81 9D+2 0.03851 -0.00032 0.00000 -0.06370 0.00000
|
||
|
82 9D-2 0.00000 0.00000 -0.02003 0.00000 0.00132
|
||
|
83 10F 0 0.00061 0.00027 0.00000 -0.00327 0.00000
|
||
|
84 10F+1 0.00000 0.00000 -0.00026 0.00000 -0.00135
|
||
|
85 10F-1 -0.00192 0.00068 0.00000 0.00238 0.00000
|
||
|
86 10F+2 0.00249 0.00047 0.00000 -0.00230 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00112 0.00000 -0.00244
|
||
|
88 10F+3 0.00000 0.00000 0.00053 0.00000 -0.00643
|
||
|
89 10F-3 -0.00378 0.00147 0.00000 0.00394 0.00000
|
||
|
90 3 H 1S -0.00301 0.04547 -0.04946 -0.02856 0.00000
|
||
|
91 2S 0.07638 0.02491 0.17910 0.10341 0.00000
|
||
|
92 3S -1.52588 1.08959 -3.60667 -2.08231 0.00000
|
||
|
93 4S -3.43878 -1.51700 -1.35414 -0.78182 0.00000
|
||
|
94 5PX 0.00262 0.01614 -0.01131 -0.01497 -0.01726
|
||
|
95 5PY -0.00151 -0.00932 0.01497 -0.00597 -0.02990
|
||
|
96 5PZ -0.00176 -0.00099 0.00987 0.00570 0.00000
|
||
|
97 6PX -0.01407 -0.06748 0.04611 0.06383 0.06097
|
||
|
98 6PY 0.00812 0.03896 -0.06383 0.02759 0.10560
|
||
|
99 6PZ 0.01916 0.00438 -0.04118 -0.02377 0.00000
|
||
|
100 7PX 0.54631 0.19982 0.69114 0.17593 -0.30351
|
||
|
101 7PY -0.31541 -0.11537 -0.17593 -0.48800 -0.52570
|
||
|
102 7PZ -0.27497 0.02213 -0.05587 -0.03226 0.00000
|
||
|
103 8D 0 -0.00036 -0.00142 -0.00127 -0.00073 0.00000
|
||
|
104 8D+1 -0.00238 -0.00102 0.00056 0.00014 0.00014
|
||
|
105 8D-1 0.00138 0.00059 -0.00014 -0.00040 0.00025
|
||
|
106 8D+2 0.00133 0.00080 0.00264 -0.00173 0.00142
|
||
|
107 8D-2 -0.00230 -0.00139 -0.00132 -0.00264 0.00082
|
||
|
108 9D 0 0.01073 0.00449 0.03057 0.01765 0.00000
|
||
|
109 9D+1 0.02222 0.00217 0.01734 0.01374 -0.00159
|
||
|
110 9D-1 -0.01283 -0.00125 -0.01374 -0.00147 -0.00276
|
||
|
111 9D+2 -0.01926 0.00016 -0.03626 -0.00091 -0.00114
|
||
|
112 9D-2 0.03335 -0.00028 0.04277 0.03626 -0.00066
|
||
|
113 10F 0 0.00061 0.00027 0.00283 0.00163 0.00000
|
||
|
114 10F+1 -0.00167 0.00059 -0.00185 -0.00092 0.00068
|
||
|
115 10F-1 0.00096 -0.00034 0.00092 0.00079 0.00117
|
||
|
116 10F+2 -0.00125 -0.00023 -0.00051 -0.00141 0.00211
|
||
|
117 10F-2 0.00216 0.00040 0.00201 0.00051 0.00122
|
||
|
118 10F+3 0.00000 0.00000 -0.00027 0.00046 -0.00643
|
||
|
119 10F-3 -0.00378 0.00147 -0.00341 -0.00197 0.00000
|
||
|
120 4 H 1S -0.00301 0.04547 0.04946 -0.02856 0.00000
|
||
|
121 2S 0.07638 0.02491 -0.17910 0.10341 0.00000
|
||
|
122 3S -1.52588 1.08959 3.60667 -2.08231 0.00000
|
||
|
123 4S -3.43878 -1.51700 1.35414 -0.78182 0.00000
|
||
|
124 5PX -0.00262 -0.01614 -0.01131 0.01497 -0.01726
|
||
|
125 5PY -0.00151 -0.00932 -0.01497 -0.00597 0.02990
|
||
|
126 5PZ -0.00176 -0.00099 -0.00987 0.00570 0.00000
|
||
|
127 6PX 0.01407 0.06748 0.04611 -0.06383 0.06097
|
||
|
128 6PY 0.00812 0.03896 0.06383 0.02759 -0.10560
|
||
|
129 6PZ 0.01916 0.00438 0.04118 -0.02377 0.00000
|
||
|
130 7PX -0.54631 -0.19982 0.69114 -0.17593 -0.30351
|
||
|
131 7PY -0.31541 -0.11537 0.17593 -0.48800 0.52570
|
||
|
132 7PZ -0.27497 0.02213 0.05587 -0.03226 0.00000
|
||
|
133 8D 0 -0.00036 -0.00142 0.00127 -0.00073 0.00000
|
||
|
134 8D+1 0.00238 0.00102 0.00056 -0.00014 0.00014
|
||
|
135 8D-1 0.00138 0.00059 0.00014 -0.00040 -0.00025
|
||
|
136 8D+2 0.00133 0.00080 -0.00264 -0.00173 -0.00142
|
||
|
137 8D-2 0.00230 0.00139 -0.00132 0.00264 0.00082
|
||
|
138 9D 0 0.01073 0.00449 -0.03057 0.01765 0.00000
|
||
|
139 9D+1 -0.02222 -0.00217 0.01734 -0.01374 -0.00159
|
||
|
140 9D-1 -0.01283 -0.00125 0.01374 -0.00147 0.00276
|
||
|
141 9D+2 -0.01926 0.00016 0.03626 -0.00091 0.00114
|
||
|
142 9D-2 -0.03335 0.00028 0.04277 -0.03626 -0.00066
|
||
|
143 10F 0 0.00061 0.00027 -0.00283 0.00163 0.00000
|
||
|
144 10F+1 0.00167 -0.00059 -0.00185 0.00092 0.00068
|
||
|
145 10F-1 0.00096 -0.00034 -0.00092 0.00079 -0.00117
|
||
|
146 10F+2 -0.00125 -0.00023 0.00051 -0.00141 -0.00211
|
||
|
147 10F-2 -0.00216 -0.00040 0.00201 -0.00051 0.00122
|
||
|
148 10F+3 0.00000 0.00000 -0.00027 -0.00046 -0.00643
|
||
|
149 10F-3 -0.00378 0.00147 0.00341 -0.00197 0.00000
|
||
|
26 27 28 29 30
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 0.69621 0.69621 0.72855 0.75696 0.75696
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.01069 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.11091 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -2.44078 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 6.57603 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 2.94188 0.00000 0.00000
|
||
|
7 7PX 0.00000 -0.03508 0.00000 0.00000 0.09860
|
||
|
8 7PY -0.03508 0.00000 0.00000 0.09860 0.00000
|
||
|
9 7PZ 0.00000 0.00000 -0.03415 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00866 0.00000 0.00000 -0.05288
|
||
|
11 8PY 0.00866 0.00000 0.00000 -0.05288 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.02125 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.05244 0.00000 0.00000 -0.33206
|
||
|
14 9PY 0.05244 0.00000 0.00000 -0.33206 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.08604 0.00000 0.00000
|
||
|
16 10PX 0.00000 -0.61169 0.00000 0.00000 7.00264
|
||
|
17 10PY -0.61169 0.00000 0.00000 7.00264 0.00000
|
||
|
18 10PZ 0.00000 0.00000 -1.70773 0.00000 0.00000
|
||
|
19 11PX 0.00000 -0.13167 0.00000 0.00000 1.04722
|
||
|
20 11PY -0.13167 0.00000 0.00000 1.04722 0.00000
|
||
|
21 11PZ 0.00000 0.00000 -0.12768 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -1.47080 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.61617 0.00000 0.00000 -0.99550
|
||
|
24 12D-1 0.61617 0.00000 0.00000 -0.99550 0.00000
|
||
|
25 12D+2 0.08301 0.00000 0.00000 -2.63310 0.00000
|
||
|
26 12D-2 0.00000 0.08301 0.00000 0.00000 -2.63310
|
||
|
27 13D 0 0.00000 0.00000 -0.31465 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.02186 0.00000 0.00000 -1.19975
|
||
|
29 13D-1 0.02186 0.00000 0.00000 -1.19975 0.00000
|
||
|
30 13D+2 0.31190 0.00000 0.00000 -1.30676 0.00000
|
||
|
31 13D-2 0.00000 0.31190 0.00000 0.00000 -1.30676
|
||
|
32 14D 0 0.00000 0.00000 0.09565 0.00000 0.00000
|
||
|
33 14D+1 0.00000 -0.02420 0.00000 0.00000 0.11055
|
||
|
34 14D-1 -0.02420 0.00000 0.00000 0.11055 0.00000
|
||
|
35 14D+2 -0.02575 0.00000 0.00000 0.20410 0.00000
|
||
|
36 14D-2 0.00000 -0.02575 0.00000 0.00000 0.20410
|
||
|
37 15F 0 0.00000 0.00000 1.04201 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.44578 0.00000 0.00000 -0.31304
|
||
|
39 15F-1 0.44578 0.00000 0.00000 -0.31304 0.00000
|
||
|
40 15F+2 0.07297 0.00000 0.00000 0.83383 0.00000
|
||
|
41 15F-2 0.00000 0.07297 0.00000 0.00000 0.83383
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 -0.72626 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.01838 0.00000 0.00000
|
||
|
45 16F+1 0.00000 -0.04517 0.00000 0.00000 -0.08386
|
||
|
46 16F-1 -0.04517 0.00000 0.00000 -0.08386 0.00000
|
||
|
47 16F+2 -0.04293 0.00000 0.00000 0.12109 0.00000
|
||
|
48 16F-2 0.00000 -0.04293 0.00000 0.00000 0.12109
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 -0.17478 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.02989 0.00000 0.00000
|
||
|
52 17G+1 0.00000 -0.02018 0.00000 0.00000 0.11307
|
||
|
53 17G-1 -0.02018 0.00000 0.00000 0.11307 0.00000
|
||
|
54 17G+2 0.00928 0.00000 0.00000 0.03833 0.00000
|
||
|
55 17G-2 0.00000 0.00928 0.00000 0.00000 0.03833
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.11674 0.00000 0.00000
|
||
|
58 17G+4 -0.00730 0.00000 0.00000 0.11003 0.00000
|
||
|
59 17G-4 0.00000 0.00730 0.00000 0.00000 -0.11003
|
||
|
60 2 H 1S -0.00731 0.00000 -0.00006 -0.00265 0.00000
|
||
|
61 2S -0.02073 0.00000 0.09481 0.20387 0.00000
|
||
|
62 3S 0.47345 0.00000 -2.48542 -5.02966 0.00000
|
||
|
63 4S 0.54788 0.00000 -1.20124 -3.47180 0.00000
|
||
|
64 5PX 0.00000 -0.01308 0.00000 0.00000 0.01704
|
||
|
65 5PY -0.01707 0.00000 -0.00870 0.00616 0.00000
|
||
|
66 5PZ -0.04023 0.00000 -0.02362 -0.01249 0.00000
|
||
|
67 6PX 0.00000 0.04653 0.00000 0.00000 -0.06800
|
||
|
68 6PY 0.05352 0.00000 0.04726 0.02089 0.00000
|
||
|
69 6PZ 0.14870 0.00000 0.08326 0.03107 0.00000
|
||
|
70 7PX 0.00000 -0.20556 0.00000 0.00000 0.46235
|
||
|
71 7PY -0.61614 0.00000 1.02716 2.65447 0.00000
|
||
|
72 7PZ -0.58566 0.00000 -0.81998 -1.01825 0.00000
|
||
|
73 8D 0 0.00012 0.00000 -0.00472 -0.00730 0.00000
|
||
|
74 8D+1 0.00000 -0.00015 0.00000 0.00000 0.00107
|
||
|
75 8D-1 0.00331 0.00000 -0.00438 -0.00950 0.00000
|
||
|
76 8D+2 0.00119 0.00000 -0.00711 -0.01605 0.00000
|
||
|
77 8D-2 0.00000 0.00119 0.00000 0.00000 0.00178
|
||
|
78 9D 0 -0.00897 0.00000 0.04710 0.09145 0.00000
|
||
|
79 9D+1 0.00000 0.00143 0.00000 0.00000 -0.00713
|
||
|
80 9D-1 -0.02244 0.00000 0.05645 0.12195 0.00000
|
||
|
81 9D+2 -0.02156 0.00000 0.09029 0.19564 0.00000
|
||
|
82 9D-2 0.00000 -0.00435 0.00000 0.00000 -0.01099
|
||
|
83 10F 0 0.00072 0.00000 0.00418 0.00543 0.00000
|
||
|
84 10F+1 0.00000 0.00031 0.00000 0.00000 0.00024
|
||
|
85 10F-1 0.00605 0.00000 -0.00125 -0.00455 0.00000
|
||
|
86 10F+2 0.00300 0.00000 0.00618 0.00529 0.00000
|
||
|
87 10F-2 0.00000 0.00172 0.00000 0.00000 -0.00021
|
||
|
88 10F+3 0.00000 0.00392 0.00000 0.00000 0.00027
|
||
|
89 10F-3 0.00257 0.00000 -0.00329 -0.00877 0.00000
|
||
|
90 3 H 1S 0.00366 -0.00633 -0.00006 0.00132 -0.00229
|
||
|
91 2S 0.01037 -0.01795 0.09481 -0.10193 0.17656
|
||
|
92 3S -0.23673 0.41002 -2.48542 2.51483 -4.35582
|
||
|
93 4S -0.27394 0.47448 -1.20124 1.73590 -3.00667
|
||
|
94 5PX 0.00173 -0.01607 -0.00754 0.00471 0.00888
|
||
|
95 5PY -0.01408 0.00173 0.00435 0.01432 0.00471
|
||
|
96 5PZ 0.02011 -0.03484 -0.02362 0.00625 -0.01082
|
||
|
97 6PX -0.00303 0.05178 0.04093 -0.03849 -0.00133
|
||
|
98 6PY 0.04828 -0.00303 -0.02363 -0.04578 -0.03849
|
||
|
99 6PZ -0.07435 0.12878 0.08326 -0.01554 0.02691
|
||
|
100 7PX 0.17779 -0.51350 0.88955 -0.94921 2.10644
|
||
|
101 7PY -0.30821 0.17779 -0.51358 1.01038 -0.94921
|
||
|
102 7PZ 0.29283 -0.50720 -0.81998 0.50912 -0.88183
|
||
|
103 8D 0 -0.00006 0.00010 -0.00472 0.00365 -0.00632
|
||
|
104 8D+1 -0.00150 0.00245 -0.00380 0.00458 -0.00685
|
||
|
105 8D-1 0.00072 -0.00150 0.00219 -0.00157 0.00458
|
||
|
106 8D+2 0.00119 0.00000 0.00355 -0.00267 0.00772
|
||
|
107 8D-2 0.00000 0.00119 -0.00615 0.00772 -0.01159
|
||
|
108 9D 0 0.00448 -0.00777 0.04710 -0.04572 0.07920
|
||
|
109 9D+1 0.01034 -0.01648 0.04889 -0.05589 0.08968
|
||
|
110 9D-1 -0.00454 0.01034 -0.02823 0.02514 -0.05589
|
||
|
111 9D+2 -0.00866 0.00745 -0.04514 0.04066 -0.08947
|
||
|
112 9D-2 0.00745 -0.01726 0.07819 -0.08947 0.14398
|
||
|
113 10F 0 -0.00036 0.00062 0.00418 -0.00272 0.00471
|
||
|
114 10F+1 -0.00248 0.00461 -0.00108 0.00207 -0.00335
|
||
|
115 10F-1 0.00174 -0.00248 0.00063 -0.00096 0.00207
|
||
|
116 10F+2 0.00204 -0.00055 -0.00309 0.00116 -0.00238
|
||
|
117 10F-2 -0.00055 0.00268 0.00535 -0.00238 0.00391
|
||
|
118 10F+3 -0.00340 -0.00196 0.00000 -0.00023 -0.00014
|
||
|
119 10F-3 -0.00128 0.00222 -0.00329 0.00439 -0.00760
|
||
|
120 4 H 1S 0.00366 0.00633 -0.00006 0.00132 0.00229
|
||
|
121 2S 0.01037 0.01795 0.09481 -0.10193 -0.17656
|
||
|
122 3S -0.23673 -0.41002 -2.48542 2.51483 4.35582
|
||
|
123 4S -0.27394 -0.47448 -1.20124 1.73590 3.00667
|
||
|
124 5PX -0.00173 -0.01607 0.00754 -0.00471 0.00888
|
||
|
125 5PY -0.01408 -0.00173 0.00435 0.01432 -0.00471
|
||
|
126 5PZ 0.02011 0.03484 -0.02362 0.00625 0.01082
|
||
|
127 6PX 0.00303 0.05178 -0.04093 0.03849 -0.00133
|
||
|
128 6PY 0.04828 0.00303 -0.02363 -0.04578 0.03849
|
||
|
129 6PZ -0.07435 -0.12878 0.08326 -0.01554 -0.02691
|
||
|
130 7PX -0.17779 -0.51350 -0.88955 0.94921 2.10644
|
||
|
131 7PY -0.30821 -0.17779 -0.51358 1.01038 0.94921
|
||
|
132 7PZ 0.29283 0.50720 -0.81998 0.50912 0.88183
|
||
|
133 8D 0 -0.00006 -0.00010 -0.00472 0.00365 0.00632
|
||
|
134 8D+1 0.00150 0.00245 0.00380 -0.00458 -0.00685
|
||
|
135 8D-1 0.00072 0.00150 0.00219 -0.00157 -0.00458
|
||
|
136 8D+2 0.00119 0.00000 0.00355 -0.00267 -0.00772
|
||
|
137 8D-2 0.00000 0.00119 0.00615 -0.00772 -0.01159
|
||
|
138 9D 0 0.00448 0.00777 0.04710 -0.04572 -0.07920
|
||
|
139 9D+1 -0.01034 -0.01648 -0.04889 0.05589 0.08968
|
||
|
140 9D-1 -0.00454 -0.01034 -0.02823 0.02514 0.05589
|
||
|
141 9D+2 -0.00866 -0.00745 -0.04514 0.04066 0.08947
|
||
|
142 9D-2 -0.00745 -0.01726 -0.07819 0.08947 0.14398
|
||
|
143 10F 0 -0.00036 -0.00062 0.00418 -0.00272 -0.00471
|
||
|
144 10F+1 0.00248 0.00461 0.00108 -0.00207 -0.00335
|
||
|
145 10F-1 0.00174 0.00248 0.00063 -0.00096 -0.00207
|
||
|
146 10F+2 0.00204 0.00055 -0.00309 0.00116 0.00238
|
||
|
147 10F-2 0.00055 0.00268 -0.00535 0.00238 0.00391
|
||
|
148 10F+3 0.00340 -0.00196 0.00000 0.00023 -0.00014
|
||
|
149 10F-3 -0.00128 -0.00222 -0.00329 0.00439 0.00760
|
||
|
31 32 33 34 35
|
||
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 0.77986 0.79428 0.79428 0.87487 0.87487
|
||
|
1 1 Si 1S -0.01149 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00862 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.13713 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -3.69582 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 10.15251 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 4.12510 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.01620 0.00000 -0.13222
|
||
|
8 7PY 0.00000 0.01620 0.00000 -0.13222 0.00000
|
||
|
9 7PZ -0.03742 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.01965 0.00000 -0.03761
|
||
|
11 8PY 0.00000 -0.01965 0.00000 -0.03761 0.00000
|
||
|
12 8PZ 0.02125 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 -0.13931 0.00000 0.15805
|
||
|
14 9PY 0.00000 -0.13931 0.00000 0.15805 0.00000
|
||
|
15 9PZ 0.17526 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 3.43803 0.00000 2.99063
|
||
|
17 10PY 0.00000 3.43803 0.00000 2.99063 0.00000
|
||
|
18 10PZ -3.28299 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.50874 0.00000 1.69191
|
||
|
20 11PY 0.00000 0.50874 0.00000 1.69191 0.00000
|
||
|
21 11PZ -0.19498 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -1.73693 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 -1.65400 0.00000 -1.24089
|
||
|
24 12D-1 0.00000 -1.65400 0.00000 -1.24089 0.00000
|
||
|
25 12D+2 0.00000 -0.25065 0.00000 -2.08509 0.00000
|
||
|
26 12D-2 0.00000 0.00000 -0.25065 0.00000 -2.08509
|
||
|
27 13D 0 -0.45031 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.41492 0.00000 -0.19065
|
||
|
29 13D-1 0.00000 0.41492 0.00000 -0.19065 0.00000
|
||
|
30 13D+2 0.00000 -1.07136 0.00000 0.14177 0.00000
|
||
|
31 13D-2 0.00000 0.00000 -1.07136 0.00000 0.14177
|
||
|
32 14D 0 0.14911 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.09646 0.00000 0.04689
|
||
|
34 14D-1 0.00000 0.09646 0.00000 0.04689 0.00000
|
||
|
35 14D+2 0.00000 0.05028 0.00000 0.10302 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.05028 0.00000 0.10302
|
||
|
37 15F 0 0.26110 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.17258 0.00000 -0.92448
|
||
|
39 15F-1 0.00000 0.17258 0.00000 -0.92448 0.00000
|
||
|
40 15F+2 0.00000 0.54708 0.00000 1.08677 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.54708 0.00000 1.08677
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 -1.86905 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.19409 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.06374 0.00000 0.07715
|
||
|
46 16F-1 0.00000 -0.06374 0.00000 0.07715 0.00000
|
||
|
47 16F+2 0.00000 0.03090 0.00000 -0.07850 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.03090 0.00000 -0.07850
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 -0.16933 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.03779 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.06303 0.00000 0.04832
|
||
|
53 17G-1 0.00000 0.06303 0.00000 0.04832 0.00000
|
||
|
54 17G+2 0.00000 -0.01588 0.00000 0.01480 0.00000
|
||
|
55 17G-2 0.00000 0.00000 -0.01588 0.00000 0.01480
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.17885 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.06050 0.00000 0.05299 0.00000
|
||
|
59 17G-4 0.00000 0.00000 -0.06050 0.00000 -0.05299
|
||
|
60 2 H 1S -0.00515 -0.00844 0.00000 -0.01074 0.00000
|
||
|
61 2S 0.13433 0.08599 0.00000 0.08229 0.00000
|
||
|
62 3S -3.87282 -2.37981 0.00000 -2.80065 0.00000
|
||
|
63 4S -1.65650 -1.43089 0.00000 -2.27433 0.00000
|
||
|
64 5PX 0.00000 0.00000 -0.02577 0.00000 -0.01741
|
||
|
65 5PY -0.00136 0.00368 0.00000 -0.00111 0.00000
|
||
|
66 5PZ 0.00516 0.00705 0.00000 -0.00185 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.09510 0.00000 0.06885
|
||
|
68 6PY 0.02547 0.00266 0.00000 0.02041 0.00000
|
||
|
69 6PZ -0.02472 -0.03271 0.00000 0.00124 0.00000
|
||
|
70 7PX 0.00000 0.00000 -0.52866 0.00000 -0.22957
|
||
|
71 7PY 1.76080 1.24416 0.00000 0.59219 0.00000
|
||
|
72 7PZ -0.62483 0.02659 0.00000 -0.26922 0.00000
|
||
|
73 8D 0 -0.00218 -0.00563 0.00000 0.00057 0.00000
|
||
|
74 8D+1 0.00000 0.00000 -0.00046 0.00000 0.00294
|
||
|
75 8D-1 -0.00856 -0.00044 0.00000 0.00129 0.00000
|
||
|
76 8D+2 -0.01197 -0.00759 0.00000 0.00418 0.00000
|
||
|
77 8D-2 0.00000 0.00000 -0.00071 0.00000 0.00369
|
||
|
78 9D 0 0.04735 0.05613 0.00000 0.00168 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00030 0.00000 -0.01683
|
||
|
80 9D-1 0.09718 0.02725 0.00000 0.00197 0.00000
|
||
|
81 9D+2 0.14188 0.09033 0.00000 -0.01023 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00563 0.00000 -0.01857
|
||
|
83 10F 0 0.00091 0.00333 0.00000 0.00023 0.00000
|
||
|
84 10F+1 0.00000 0.00000 -0.00117 0.00000 -0.00038
|
||
|
85 10F-1 -0.00503 0.00417 0.00000 -0.00076 0.00000
|
||
|
86 10F+2 0.00352 0.00606 0.00000 -0.00228 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00046 0.00000 0.00825
|
||
|
88 10F+3 0.00000 0.00000 -0.00251 0.00000 0.00696
|
||
|
89 10F-3 -0.01068 -0.00212 0.00000 0.00361 0.00000
|
||
|
90 3 H 1S -0.00515 0.00422 -0.00731 0.00537 -0.00930
|
||
|
91 2S 0.13433 -0.04300 0.07447 -0.04115 0.07127
|
||
|
92 3S -3.87282 1.18990 -2.06098 1.40033 -2.42543
|
||
|
93 4S -1.65650 0.71545 -1.23919 1.13717 -1.96963
|
||
|
94 5PX -0.00118 -0.01275 -0.00368 -0.00706 -0.00519
|
||
|
95 5PY 0.00068 -0.01841 -0.01275 -0.01333 -0.00706
|
||
|
96 5PZ 0.00516 -0.00353 0.00611 0.00093 -0.00160
|
||
|
97 6PX 0.02206 0.04003 0.02577 0.02097 0.03252
|
||
|
98 6PY -0.01273 0.07199 0.04003 0.05674 0.02097
|
||
|
99 6PZ -0.02472 0.01636 -0.02833 -0.00062 0.00108
|
||
|
100 7PX 1.52489 -0.76766 0.80096 -0.35583 0.38675
|
||
|
101 7PY -0.88040 -0.08545 -0.76766 -0.02413 -0.35583
|
||
|
102 7PZ -0.62483 -0.01329 0.02303 0.13461 -0.23315
|
||
|
103 8D 0 -0.00218 0.00282 -0.00488 -0.00029 0.00050
|
||
|
104 8D+1 -0.00741 -0.00001 -0.00044 0.00072 0.00170
|
||
|
105 8D-1 0.00428 -0.00045 -0.00001 0.00253 0.00072
|
||
|
106 8D+2 0.00598 -0.00243 0.00298 0.00381 -0.00022
|
||
|
107 8D-2 -0.01037 0.00298 -0.00587 -0.00022 0.00406
|
||
|
108 9D 0 0.04735 -0.02806 0.04861 -0.00084 0.00146
|
||
|
109 9D+1 0.08416 -0.01167 0.02051 -0.00814 -0.00273
|
||
|
110 9D-1 -0.04859 0.00704 -0.01167 -0.01213 -0.00814
|
||
|
111 9D+2 -0.07094 0.02681 -0.03667 -0.01649 -0.00361
|
||
|
112 9D-2 0.12287 -0.03667 0.06916 -0.00361 -0.01232
|
||
|
113 10F 0 0.00091 -0.00167 0.00288 -0.00012 0.00020
|
||
|
114 10F+1 -0.00435 -0.00231 0.00284 0.00017 -0.00066
|
||
|
115 10F-1 0.00251 0.00017 -0.00231 -0.00047 0.00017
|
||
|
116 10F+2 -0.00176 0.00186 -0.00243 0.00562 0.00456
|
||
|
117 10F-2 0.00305 -0.00243 0.00466 0.00456 0.00035
|
||
|
118 10F+3 0.00000 0.00217 0.00125 -0.00603 -0.00348
|
||
|
119 10F-3 -0.01068 0.00106 -0.00184 -0.00181 0.00313
|
||
|
120 4 H 1S -0.00515 0.00422 0.00731 0.00537 0.00930
|
||
|
121 2S 0.13433 -0.04300 -0.07447 -0.04115 -0.07127
|
||
|
122 3S -3.87282 1.18990 2.06098 1.40033 2.42543
|
||
|
123 4S -1.65650 0.71545 1.23919 1.13717 1.96963
|
||
|
124 5PX 0.00118 0.01275 -0.00368 0.00706 -0.00519
|
||
|
125 5PY 0.00068 -0.01841 0.01275 -0.01333 0.00706
|
||
|
126 5PZ 0.00516 -0.00353 -0.00611 0.00093 0.00160
|
||
|
127 6PX -0.02206 -0.04003 0.02577 -0.02097 0.03252
|
||
|
128 6PY -0.01273 0.07199 -0.04003 0.05674 -0.02097
|
||
|
129 6PZ -0.02472 0.01636 0.02833 -0.00062 -0.00108
|
||
|
130 7PX -1.52489 0.76766 0.80096 0.35583 0.38675
|
||
|
131 7PY -0.88040 -0.08545 0.76766 -0.02413 0.35583
|
||
|
132 7PZ -0.62483 -0.01329 -0.02303 0.13461 0.23315
|
||
|
133 8D 0 -0.00218 0.00282 0.00488 -0.00029 -0.00050
|
||
|
134 8D+1 0.00741 0.00001 -0.00044 -0.00072 0.00170
|
||
|
135 8D-1 0.00428 -0.00045 0.00001 0.00253 -0.00072
|
||
|
136 8D+2 0.00598 -0.00243 -0.00298 0.00381 0.00022
|
||
|
137 8D-2 0.01037 -0.00298 -0.00587 0.00022 0.00406
|
||
|
138 9D 0 0.04735 -0.02806 -0.04861 -0.00084 -0.00146
|
||
|
139 9D+1 -0.08416 0.01167 0.02051 0.00814 -0.00273
|
||
|
140 9D-1 -0.04859 0.00704 0.01167 -0.01213 0.00814
|
||
|
141 9D+2 -0.07094 0.02681 0.03667 -0.01649 0.00361
|
||
|
142 9D-2 -0.12287 0.03667 0.06916 0.00361 -0.01232
|
||
|
143 10F 0 0.00091 -0.00167 -0.00288 -0.00012 -0.00020
|
||
|
144 10F+1 0.00435 0.00231 0.00284 -0.00017 -0.00066
|
||
|
145 10F-1 0.00251 0.00017 0.00231 -0.00047 -0.00017
|
||
|
146 10F+2 -0.00176 0.00186 0.00243 0.00562 -0.00456
|
||
|
147 10F-2 -0.00305 0.00243 0.00466 -0.00456 0.00035
|
||
|
148 10F+3 0.00000 -0.00217 0.00125 0.00603 -0.00348
|
||
|
149 10F-3 -0.01068 0.00106 0.00184 -0.00181 -0.00313
|
||
|
36 37 38 39 40
|
||
|
(A1)--V (A1)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 0.91977 0.96343 0.98435 0.98435 1.02304
|
||
|
1 1 Si 1S 0.02023 0.02789 0.00000 0.00000 -0.02059
|
||
|
2 2S -0.04965 -0.02480 0.00000 0.00000 0.01441
|
||
|
3 3S 0.11479 0.20878 0.00000 0.00000 -0.17884
|
||
|
4 4S -0.58789 -2.01972 0.00000 0.00000 -1.27197
|
||
|
5 5S 1.40808 7.24394 0.00000 0.00000 3.09121
|
||
|
6 6S 3.81306 2.05363 0.00000 0.00000 -1.03607
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.13433 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.13433 0.00000 0.00000
|
||
|
9 7PZ 0.15069 -0.38447 0.00000 0.00000 0.04175
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00805 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00805 0.00000 0.00000
|
||
|
12 8PZ 0.05311 -0.12398 0.00000 0.00000 0.01510
|
||
|
13 9PX 0.00000 0.00000 0.00000 -0.76884 0.00000
|
||
|
14 9PY 0.00000 0.00000 -0.76884 0.00000 0.00000
|
||
|
15 9PZ -0.30748 1.49774 0.00000 0.00000 0.00556
|
||
|
16 10PX 0.00000 0.00000 0.00000 4.50893 0.00000
|
||
|
17 10PY 0.00000 0.00000 4.50893 0.00000 0.00000
|
||
|
18 10PZ -1.06414 -4.40723 0.00000 0.00000 -1.74018
|
||
|
19 11PX 0.00000 0.00000 0.00000 -0.96157 0.00000
|
||
|
20 11PY 0.00000 0.00000 -0.96157 0.00000 0.00000
|
||
|
21 11PZ -0.65554 0.66049 0.00000 0.00000 0.08346
|
||
|
22 12D 0 -0.99724 -0.36115 0.00000 0.00000 0.76082
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.04055 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.04055 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.34637 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.34637 0.00000
|
||
|
27 13D 0 -0.04634 -1.46081 0.00000 0.00000 0.24189
|
||
|
28 13D+1 0.00000 0.00000 0.00000 -1.05095 0.00000
|
||
|
29 13D-1 0.00000 0.00000 -1.05095 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 -1.04492 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 -1.04492 0.00000
|
||
|
32 14D 0 0.07973 0.04746 0.00000 0.00000 -0.00890
|
||
|
33 14D+1 0.00000 0.00000 0.00000 -0.00033 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.00033 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.02004 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.02004 0.00000
|
||
|
37 15F 0 1.22704 0.95587 0.00000 0.00000 0.64733
|
||
|
38 15F+1 0.00000 0.00000 0.00000 -0.82409 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -0.82409 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 -0.33277 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 -0.33277 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 -1.62272 -1.31869 0.00000 0.00000 0.86426
|
||
|
44 16F 0 -0.07422 0.10562 0.00000 0.00000 0.00098
|
||
|
45 16F+1 0.00000 0.00000 0.00000 -0.03307 0.00000
|
||
|
46 16F-1 0.00000 0.00000 -0.03307 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.10926 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.10926 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.08043 -0.17505 0.00000 0.00000 -0.11793
|
||
|
51 17G 0 0.00330 -0.03748 0.00000 0.00000 -0.08038
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.09657 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.09657 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.07226 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.07226 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.12954 0.22673 0.00000 0.00000 0.06616
|
||
|
58 17G+4 0.00000 0.00000 0.22135 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 -0.22135 0.00000
|
||
|
60 2 H 1S 0.01040 -0.00248 -0.00687 0.00000 -0.01052
|
||
|
61 2S 0.06171 0.10131 0.01996 0.00000 -0.07190
|
||
|
62 3S -2.13143 -3.51764 -2.88391 0.00000 -0.17090
|
||
|
63 4S -0.72013 -0.45310 0.70992 0.00000 -0.04639
|
||
|
64 5PX 0.00000 0.00000 0.00000 -0.03065 0.00000
|
||
|
65 5PY -0.01365 -0.02010 -0.03947 0.00000 0.01870
|
||
|
66 5PZ 0.01651 0.00609 0.01065 0.00000 0.03278
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.13265 0.00000
|
||
|
68 6PY 0.07986 0.10854 0.21042 0.00000 -0.08242
|
||
|
69 6PZ -0.07466 -0.02836 -0.05271 0.00000 -0.15057
|
||
|
70 7PX 0.00000 0.00000 0.00000 -1.21455 0.00000
|
||
|
71 7PY 0.17427 1.26603 0.55559 0.00000 0.89512
|
||
|
72 7PZ 0.20463 -0.17058 -0.73278 0.00000 1.01043
|
||
|
73 8D 0 0.00453 -0.00558 0.00212 0.00000 -0.00963
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00609 0.00000
|
||
|
75 8D-1 0.00345 0.00201 -0.01374 0.00000 0.00346
|
||
|
76 8D+2 0.00501 -0.01051 -0.00577 0.00000 -0.00734
|
||
|
77 8D-2 0.00000 0.00000 0.00000 -0.01192 0.00000
|
||
|
78 9D 0 -0.02075 0.07223 0.01142 0.00000 0.07427
|
||
|
79 9D+1 0.00000 0.00000 0.00000 -0.04927 0.00000
|
||
|
80 9D-1 -0.02062 0.01496 0.15531 0.00000 -0.01843
|
||
|
81 9D+2 -0.02171 0.13593 0.11443 0.00000 0.07247
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.10488 0.00000
|
||
|
83 10F 0 -0.00439 0.00244 0.00069 0.00000 0.00005
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00094 0.00000
|
||
|
85 10F-1 -0.00141 -0.00374 0.00032 0.00000 -0.01044
|
||
|
86 10F+2 -0.00531 0.00391 0.00558 0.00000 -0.00116
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00560 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.01015 0.00000
|
||
|
89 10F-3 0.00102 -0.00664 -0.00327 0.00000 -0.00424
|
||
|
90 3 H 1S 0.01040 -0.00248 0.00343 -0.00595 -0.01052
|
||
|
91 2S 0.06171 0.10131 -0.00998 0.01728 -0.07190
|
||
|
92 3S -2.13143 -3.51764 1.44195 -2.49754 -0.17090
|
||
|
93 4S -0.72013 -0.45310 -0.35496 0.61481 -0.04639
|
||
|
94 5PX -0.01182 -0.01741 0.00382 -0.03726 0.01620
|
||
|
95 5PY 0.00682 0.01005 -0.03285 0.00382 -0.00935
|
||
|
96 5PZ 0.01651 0.00609 -0.00532 0.00922 0.03278
|
||
|
97 6PX 0.06916 0.09400 -0.03368 0.19098 -0.07138
|
||
|
98 6PY -0.03993 -0.05427 0.15209 -0.03368 0.04121
|
||
|
99 6PZ -0.07466 -0.02836 0.02636 -0.04565 -0.15057
|
||
|
100 7PX 0.15092 1.09642 -0.76649 0.11305 0.77520
|
||
|
101 7PY -0.08713 -0.63302 -0.77202 -0.76649 -0.44756
|
||
|
102 7PZ 0.20463 -0.17058 0.36639 -0.63460 1.01043
|
||
|
103 8D 0 0.00453 -0.00558 -0.00106 0.00184 -0.00963
|
||
|
104 8D+1 0.00299 0.00174 0.00858 -0.00878 0.00299
|
||
|
105 8D-1 -0.00172 -0.00101 0.00113 0.00858 -0.00173
|
||
|
106 8D+2 -0.00251 0.00526 -0.01038 -0.00266 0.00367
|
||
|
107 8D-2 0.00434 -0.00911 -0.00266 -0.00731 -0.00636
|
||
|
108 9D 0 -0.02075 0.07223 -0.00571 0.00989 0.07427
|
||
|
109 9D+1 -0.01786 0.01295 -0.08858 0.10417 -0.01596
|
||
|
110 9D-1 0.01031 -0.00748 0.00188 -0.08858 0.00922
|
||
|
111 9D+2 0.01086 -0.06796 0.10727 -0.00413 -0.03623
|
||
|
112 9D-2 -0.01880 0.11771 -0.00413 0.11204 0.06276
|
||
|
113 10F 0 -0.00439 0.00244 -0.00034 0.00059 0.00005
|
||
|
114 10F+1 -0.00122 -0.00324 0.00027 0.00047 -0.00904
|
||
|
115 10F-1 0.00071 0.00187 0.00078 0.00027 0.00522
|
||
|
116 10F+2 0.00266 -0.00195 0.00560 0.00001 0.00058
|
||
|
117 10F-2 -0.00460 0.00338 0.00001 0.00558 -0.00101
|
||
|
118 10F+3 0.00000 0.00000 -0.00879 -0.00508 0.00000
|
||
|
119 10F-3 0.00102 -0.00664 0.00164 -0.00284 -0.00424
|
||
|
120 4 H 1S 0.01040 -0.00248 0.00343 0.00595 -0.01052
|
||
|
121 2S 0.06171 0.10131 -0.00998 -0.01728 -0.07190
|
||
|
122 3S -2.13143 -3.51764 1.44195 2.49754 -0.17090
|
||
|
123 4S -0.72013 -0.45310 -0.35496 -0.61481 -0.04639
|
||
|
124 5PX 0.01182 0.01741 -0.00382 -0.03726 -0.01620
|
||
|
125 5PY 0.00682 0.01005 -0.03285 -0.00382 -0.00935
|
||
|
126 5PZ 0.01651 0.00609 -0.00532 -0.00922 0.03278
|
||
|
127 6PX -0.06916 -0.09400 0.03368 0.19098 0.07138
|
||
|
128 6PY -0.03993 -0.05427 0.15209 0.03368 0.04121
|
||
|
129 6PZ -0.07466 -0.02836 0.02636 0.04565 -0.15057
|
||
|
130 7PX -0.15092 -1.09642 0.76649 0.11305 -0.77520
|
||
|
131 7PY -0.08713 -0.63302 -0.77202 0.76649 -0.44756
|
||
|
132 7PZ 0.20463 -0.17058 0.36639 0.63460 1.01043
|
||
|
133 8D 0 0.00453 -0.00558 -0.00106 -0.00184 -0.00963
|
||
|
134 8D+1 -0.00299 -0.00174 -0.00858 -0.00878 -0.00299
|
||
|
135 8D-1 -0.00172 -0.00101 0.00113 -0.00858 -0.00173
|
||
|
136 8D+2 -0.00251 0.00526 -0.01038 0.00266 0.00367
|
||
|
137 8D-2 -0.00434 0.00911 0.00266 -0.00731 0.00636
|
||
|
138 9D 0 -0.02075 0.07223 -0.00571 -0.00989 0.07427
|
||
|
139 9D+1 0.01786 -0.01295 0.08858 0.10417 0.01596
|
||
|
140 9D-1 0.01031 -0.00748 0.00188 0.08858 0.00922
|
||
|
141 9D+2 0.01086 -0.06796 0.10727 0.00413 -0.03623
|
||
|
142 9D-2 0.01880 -0.11771 0.00413 0.11204 -0.06276
|
||
|
143 10F 0 -0.00439 0.00244 -0.00034 -0.00059 0.00005
|
||
|
144 10F+1 0.00122 0.00324 -0.00027 0.00047 0.00904
|
||
|
145 10F-1 0.00071 0.00187 0.00078 -0.00027 0.00522
|
||
|
146 10F+2 0.00266 -0.00195 0.00560 -0.00001 0.00058
|
||
|
147 10F-2 0.00460 -0.00338 -0.00001 0.00558 0.00101
|
||
|
148 10F+3 0.00000 0.00000 0.00879 -0.00508 0.00000
|
||
|
149 10F-3 0.00102 -0.00664 0.00164 0.00284 -0.00424
|
||
|
41 42 43 44 45
|
||
|
(A2)--V (E)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 1.05942 1.08746 1.08746 1.16974 1.16974
|
||
|
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 7PX 0.00000 0.00000 0.00117 -0.15635 0.00000
|
||
|
8 7PY 0.00000 0.00117 0.00000 0.00000 -0.15635
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00239 -0.02632 0.00000
|
||
|
11 8PY 0.00000 0.00239 0.00000 0.00000 -0.02632
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.02885 0.88054 0.00000
|
||
|
14 9PY 0.00000 0.02885 0.00000 0.00000 0.88054
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 -0.03414 -3.83404 0.00000
|
||
|
17 10PY 0.00000 -0.03414 0.00000 0.00000 -3.83404
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 -0.03000 -0.25127 0.00000
|
||
|
20 11PY 0.00000 -0.03000 0.00000 0.00000 -0.25127
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 -0.70110 1.15832 0.00000
|
||
|
24 12D-1 0.00000 -0.70110 0.00000 0.00000 1.15832
|
||
|
25 12D+2 0.00000 0.50966 0.00000 0.00000 2.30276
|
||
|
26 12D-2 0.00000 0.00000 0.50966 2.30276 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 -0.87104 0.68359 0.00000
|
||
|
29 13D-1 0.00000 -0.87104 0.00000 0.00000 0.68359
|
||
|
30 13D+2 0.00000 0.45256 0.00000 0.00000 1.39964
|
||
|
31 13D-2 0.00000 0.00000 0.45256 1.39964 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 -0.00095 -0.05399 0.00000
|
||
|
34 14D-1 0.00000 -0.00095 0.00000 0.00000 -0.05399
|
||
|
35 14D+2 0.00000 0.01206 0.00000 0.00000 -0.04498
|
||
|
36 14D-2 0.00000 0.00000 0.01206 -0.04498 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 1.22304 0.05627 0.00000
|
||
|
39 15F-1 0.00000 1.22304 0.00000 0.00000 0.05627
|
||
|
40 15F+2 0.00000 0.68801 0.00000 0.00000 -1.93516
|
||
|
41 15F-2 0.00000 0.00000 0.68801 -1.93516 0.00000
|
||
|
42 15F+3 2.62023 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.04544 0.04566 0.00000
|
||
|
46 16F-1 0.00000 -0.04544 0.00000 0.00000 0.04566
|
||
|
47 16F+2 0.00000 -0.01466 0.00000 0.00000 -0.01335
|
||
|
48 16F-2 0.00000 0.00000 -0.01466 -0.01335 0.00000
|
||
|
49 16F+3 -0.03837 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.01288 -0.09544 0.00000
|
||
|
53 17G-1 0.00000 0.01288 0.00000 0.00000 -0.09544
|
||
|
54 17G+2 0.00000 -0.09672 0.00000 0.00000 0.00792
|
||
|
55 17G-2 0.00000 0.00000 -0.09672 0.00792 0.00000
|
||
|
56 17G+3 -0.23437 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 -0.04113 0.00000 0.00000 -0.06724
|
||
|
59 17G-4 0.00000 0.00000 0.04113 0.06724 0.00000
|
||
|
60 2 H 1S 0.00000 -0.00146 0.00000 0.00000 -0.00738
|
||
|
61 2S 0.00000 0.01591 0.00000 0.00000 -0.24658
|
||
|
62 3S 0.00000 -0.02583 0.00000 0.00000 4.49552
|
||
|
63 4S 0.00000 0.02189 0.00000 0.00000 0.46439
|
||
|
64 5PX 0.01814 0.00000 -0.02689 -0.04041 0.00000
|
||
|
65 5PY 0.00000 0.01521 0.00000 0.00000 0.05294
|
||
|
66 5PZ 0.00000 0.04319 0.00000 0.00000 -0.02639
|
||
|
67 6PX -0.11284 0.00000 0.11986 0.20326 0.00000
|
||
|
68 6PY 0.00000 -0.08296 0.00000 0.00000 -0.26105
|
||
|
69 6PZ 0.00000 -0.21368 0.00000 0.00000 0.14178
|
||
|
70 7PX 1.66749 0.00000 -0.53981 -1.40342 0.00000
|
||
|
71 7PY 0.00000 0.64552 0.00000 0.00000 -0.49805
|
||
|
72 7PZ 0.00000 1.79563 0.00000 0.00000 -0.50195
|
||
|
73 8D 0 0.00000 -0.00836 0.00000 0.00000 0.00980
|
||
|
74 8D+1 -0.00542 0.00000 0.00474 -0.00010 0.00000
|
||
|
75 8D-1 0.00000 0.01571 0.00000 0.00000 -0.00334
|
||
|
76 8D+2 0.00000 -0.00800 0.00000 0.00000 0.00267
|
||
|
77 8D-2 0.02718 0.00000 0.00249 -0.00811 0.00000
|
||
|
78 9D 0 0.00000 0.06375 0.00000 0.00000 -0.09440
|
||
|
79 9D+1 0.04098 0.00000 -0.02929 0.00114 0.00000
|
||
|
80 9D-1 0.00000 -0.11943 0.00000 0.00000 -0.01090
|
||
|
81 9D+2 0.00000 0.05351 0.00000 0.00000 -0.07977
|
||
|
82 9D-2 -0.21451 0.00000 -0.02427 0.04306 0.00000
|
||
|
83 10F 0 0.00000 -0.00584 0.00000 0.00000 0.00232
|
||
|
84 10F+1 -0.00389 0.00000 0.00112 0.00329 0.00000
|
||
|
85 10F-1 0.00000 -0.01149 0.00000 0.00000 0.00004
|
||
|
86 10F+2 0.00000 -0.00967 0.00000 0.00000 0.00459
|
||
|
87 10F-2 -0.00405 0.00000 0.00432 -0.00205 0.00000
|
||
|
88 10F+3 -0.01380 0.00000 0.00484 0.00840 0.00000
|
||
|
89 10F-3 0.00000 -0.00511 0.00000 0.00000 -0.00391
|
||
|
90 3 H 1S 0.00000 0.00073 -0.00127 -0.00639 0.00369
|
||
|
91 2S 0.00000 -0.00795 0.01378 -0.21354 0.12329
|
||
|
92 3S 0.00000 0.01291 -0.02237 3.89323 -2.24776
|
||
|
93 4S 0.00000 -0.01094 0.01896 0.40217 -0.23219
|
||
|
94 5PX -0.00907 -0.01823 0.00469 0.02960 -0.04042
|
||
|
95 5PY -0.01571 -0.01637 -0.01823 -0.04042 -0.01707
|
||
|
96 5PZ 0.00000 -0.02160 0.03741 -0.02285 0.01319
|
||
|
97 6PX 0.05642 0.08782 -0.03225 -0.14498 0.20105
|
||
|
98 6PY 0.09772 0.06916 0.08782 0.20105 0.08718
|
||
|
99 6PZ 0.00000 0.10684 -0.18505 0.12279 -0.07089
|
||
|
100 7PX -0.83375 -0.51326 0.34919 -0.72439 -0.39204
|
||
|
101 7PY -1.44409 -0.24348 -0.51326 -0.39204 -1.17708
|
||
|
102 7PZ 0.00000 -0.89782 1.55507 -0.43470 0.25097
|
||
|
103 8D 0 0.00000 0.00418 -0.00724 0.00848 -0.00490
|
||
|
104 8D+1 0.00271 -0.00475 0.01297 -0.00253 0.00141
|
||
|
105 8D-1 0.00469 0.00748 -0.00475 0.00141 -0.00091
|
||
|
106 8D+2 -0.02353 -0.00013 0.00454 -0.00466 -0.00541
|
||
|
107 8D-2 -0.01359 0.00454 -0.00538 -0.00003 -0.00466
|
||
|
108 9D 0 0.00000 -0.03187 0.05521 -0.08175 0.04720
|
||
|
109 9D+1 -0.02049 0.03903 -0.09690 -0.00789 0.00522
|
||
|
110 9D-1 -0.03549 -0.05183 0.03903 0.00522 -0.00187
|
||
|
111 9D+2 0.18578 -0.00482 -0.03368 0.05319 0.01236
|
||
|
112 9D-2 0.10726 -0.03368 0.03407 -0.04906 0.05319
|
||
|
113 10F 0 0.00000 0.00292 -0.00506 0.00201 -0.00116
|
||
|
114 10F+1 0.00194 0.00546 -0.00834 0.00085 0.00141
|
||
|
115 10F-1 0.00337 -0.00203 0.00546 0.00141 0.00248
|
||
|
116 10F+2 0.00351 0.00082 0.00606 -0.00287 -0.00039
|
||
|
117 10F-2 0.00203 0.00606 -0.00618 0.00293 -0.00287
|
||
|
118 10F+3 -0.01380 -0.00419 -0.00242 -0.00420 -0.00728
|
||
|
119 10F-3 0.00000 0.00256 -0.00443 -0.00339 0.00196
|
||
|
120 4 H 1S 0.00000 0.00073 0.00127 0.00639 0.00369
|
||
|
121 2S 0.00000 -0.00795 -0.01378 0.21354 0.12329
|
||
|
122 3S 0.00000 0.01291 0.02237 -3.89323 -2.24776
|
||
|
123 4S 0.00000 -0.01094 -0.01896 -0.40217 -0.23219
|
||
|
124 5PX -0.00907 0.01823 0.00469 0.02960 0.04042
|
||
|
125 5PY 0.01571 -0.01637 0.01823 0.04042 -0.01707
|
||
|
126 5PZ 0.00000 -0.02160 -0.03741 0.02285 0.01319
|
||
|
127 6PX 0.05642 -0.08782 -0.03225 -0.14498 -0.20105
|
||
|
128 6PY -0.09772 0.06916 -0.08782 -0.20105 0.08718
|
||
|
129 6PZ 0.00000 0.10684 0.18505 -0.12279 -0.07089
|
||
|
130 7PX -0.83375 0.51326 0.34919 -0.72439 0.39204
|
||
|
131 7PY 1.44409 -0.24348 0.51326 0.39204 -1.17708
|
||
|
132 7PZ 0.00000 -0.89782 -1.55507 0.43470 0.25097
|
||
|
133 8D 0 0.00000 0.00418 0.00724 -0.00848 -0.00490
|
||
|
134 8D+1 0.00271 0.00475 0.01297 -0.00253 -0.00141
|
||
|
135 8D-1 -0.00469 0.00748 0.00475 -0.00141 -0.00091
|
||
|
136 8D+2 0.02353 -0.00013 -0.00454 0.00466 -0.00541
|
||
|
137 8D-2 -0.01359 -0.00454 -0.00538 -0.00003 0.00466
|
||
|
138 9D 0 0.00000 -0.03187 -0.05521 0.08175 0.04720
|
||
|
139 9D+1 -0.02049 -0.03903 -0.09690 -0.00789 -0.00522
|
||
|
140 9D-1 0.03549 -0.05183 -0.03903 -0.00522 -0.00187
|
||
|
141 9D+2 -0.18578 -0.00482 0.03368 -0.05319 0.01236
|
||
|
142 9D-2 0.10726 0.03368 0.03407 -0.04906 -0.05319
|
||
|
143 10F 0 0.00000 0.00292 0.00506 -0.00201 -0.00116
|
||
|
144 10F+1 0.00194 -0.00546 -0.00834 0.00085 -0.00141
|
||
|
145 10F-1 -0.00337 -0.00203 -0.00546 -0.00141 0.00248
|
||
|
146 10F+2 -0.00351 0.00082 -0.00606 0.00287 -0.00039
|
||
|
147 10F-2 0.00203 -0.00606 -0.00618 0.00293 0.00287
|
||
|
148 10F+3 -0.01380 0.00419 -0.00242 -0.00420 0.00728
|
||
|
149 10F-3 0.00000 0.00256 0.00443 0.00339 0.00196
|
||
|
46 47 48 49 50
|
||
|
(A1)--V (A1)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 1.23484 1.39810 1.45717 1.45717 1.79896
|
||
|
1 1 Si 1S 0.08677 -0.06596 0.00000 0.00000 0.00000
|
||
|
2 2S -0.05550 -0.02738 0.00000 0.00000 0.00000
|
||
|
3 3S 0.78411 -0.72869 0.00000 0.00000 0.00000
|
||
|
4 4S 1.74428 -8.48118 0.00000 0.00000 0.00000
|
||
|
5 5S 1.63124 19.78548 0.00000 0.00000 0.00000
|
||
|
6 6S 5.30874 1.66857 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 -0.37676 0.00000
|
||
|
8 7PY 0.00000 0.00000 -0.37676 0.00000 0.26246
|
||
|
9 7PZ 0.16698 0.28204 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 -0.15252 0.00000
|
||
|
11 8PY 0.00000 0.00000 -0.15252 0.00000 0.17979
|
||
|
12 8PZ 0.05396 0.14091 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 1.49415 0.00000
|
||
|
14 9PY 0.00000 0.00000 1.49415 0.00000 -1.05080
|
||
|
15 9PZ -0.72419 -0.97172 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 6.42643 0.00000
|
||
|
17 10PY 0.00000 0.00000 6.42643 0.00000 -7.09535
|
||
|
18 10PZ -0.87532 -3.57065 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.96406 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.96406 0.00000 -0.45244
|
||
|
21 11PZ -0.68520 -0.07964 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -0.50276 -1.48284 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 -1.13064 0.00000
|
||
|
24 12D-1 0.00000 0.00000 -1.13064 0.00000 1.27595
|
||
|
25 12D+2 0.00000 0.00000 -1.97361 0.00000 1.92307
|
||
|
26 12D-2 0.00000 0.00000 0.00000 -1.97361 0.00000
|
||
|
27 13D 0 -0.78182 -2.53543 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 -1.60942 0.00000
|
||
|
29 13D-1 0.00000 0.00000 -1.60942 0.00000 1.24559
|
||
|
30 13D+2 0.00000 0.00000 -2.63607 0.00000 1.93731
|
||
|
31 13D-2 0.00000 0.00000 0.00000 -2.63607 0.00000
|
||
|
32 14D 0 0.02792 -0.02943 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 -0.05925 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.05925 0.00000 0.05522
|
||
|
35 14D+2 0.00000 0.00000 -0.09932 0.00000 0.06760
|
||
|
36 14D-2 0.00000 0.00000 0.00000 -0.09932 0.00000
|
||
|
37 15F 0 0.21729 1.38931 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 -0.43862 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -0.43862 0.00000 0.39366
|
||
|
40 15F+2 0.00000 0.00000 1.27065 0.00000 -0.54960
|
||
|
41 15F-2 0.00000 0.00000 0.00000 1.27065 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 -0.45785 -2.89225 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.05385 0.13647 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00159 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00159 0.00000 0.25039
|
||
|
47 16F+2 0.00000 0.00000 0.04102 0.00000 -0.39458
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.04102 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.06530 -0.25224 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.02913 0.01368 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 -0.00408 0.00000
|
||
|
53 17G-1 0.00000 0.00000 -0.00408 0.00000 -0.24283
|
||
|
54 17G+2 0.00000 0.00000 -0.01322 0.00000 -0.07345
|
||
|
55 17G-2 0.00000 0.00000 0.00000 -0.01322 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 -0.07801 0.19792 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 -0.02534 0.00000 -0.18513
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.02534 0.00000
|
||
|
60 2 H 1S -0.03497 -0.01498 -0.05786 0.00000 0.00195
|
||
|
61 2S -0.02135 -0.11488 -0.02604 0.00000 -1.74329
|
||
|
62 3S -1.36415 -6.49516 -6.24868 0.00000 8.36716
|
||
|
63 4S -2.02346 -0.88260 -2.69995 0.00000 1.18097
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00510 0.00000
|
||
|
65 5PY 0.04978 -0.02732 0.02882 0.00000 0.02924
|
||
|
66 5PZ -0.01270 0.00110 -0.00884 0.00000 -0.00513
|
||
|
67 6PX 0.00000 0.00000 0.00000 -0.04308 0.00000
|
||
|
68 6PY -0.27462 0.13264 -0.25114 0.00000 -0.07344
|
||
|
69 6PZ 0.07552 0.00605 0.06834 0.00000 -0.00081
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.49299 0.00000
|
||
|
71 7PY 1.52451 2.45320 3.45318 0.00000 -2.89301
|
||
|
72 7PZ -0.56019 -1.16336 -0.92190 0.00000 1.01704
|
||
|
73 8D 0 0.00034 -0.00543 -0.01503 0.00000 -0.00065
|
||
|
74 8D+1 0.00000 0.00000 0.00000 -0.00161 0.00000
|
||
|
75 8D-1 -0.00570 -0.01555 -0.01098 0.00000 -0.00062
|
||
|
76 8D+2 -0.00336 -0.01877 -0.01798 0.00000 0.00874
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00715 0.00000
|
||
|
78 9D 0 -0.02049 0.08788 0.13399 0.00000 -0.04490
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.01178 0.00000
|
||
|
80 9D-1 0.03496 0.17178 0.10481 0.00000 -0.07278
|
||
|
81 9D+2 -0.00300 0.23846 0.18269 0.00000 -0.17451
|
||
|
82 9D-2 0.00000 0.00000 0.00000 -0.06651 0.00000
|
||
|
83 10F 0 0.00476 0.00644 0.01022 0.00000 -0.01679
|
||
|
84 10F+1 0.00000 0.00000 0.00000 -0.00162 0.00000
|
||
|
85 10F-1 0.00003 0.00019 -0.01278 0.00000 0.01127
|
||
|
86 10F+2 0.00859 0.00837 0.01242 0.00000 -0.02264
|
||
|
87 10F-2 0.00000 0.00000 0.00000 -0.00429 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 -0.01131 0.00000
|
||
|
89 10F-3 -0.00281 -0.01137 -0.02044 0.00000 0.02565
|
||
|
90 3 H 1S -0.03497 -0.01498 0.02893 -0.05011 -0.00097
|
||
|
91 2S -0.02135 -0.11488 0.01302 -0.02255 0.87164
|
||
|
92 3S -1.36415 -6.49516 3.12434 -5.41151 -4.18358
|
||
|
93 4S -2.02346 -0.88260 1.34998 -2.33823 -0.59049
|
||
|
94 5PX 0.04311 -0.02366 -0.01027 0.02289 -0.01130
|
||
|
95 5PY -0.02489 0.01366 0.01103 -0.01027 0.00966
|
||
|
96 5PZ -0.01270 0.00110 0.00442 -0.00765 0.00256
|
||
|
97 6PX -0.23783 0.11487 0.09009 -0.19912 0.02723
|
||
|
98 6PY 0.13731 -0.06632 -0.09509 0.09009 -0.02627
|
||
|
99 6PZ 0.07552 0.00605 -0.03417 0.05919 0.00041
|
||
|
100 7PX 1.32027 2.12453 -1.28180 2.71313 1.31431
|
||
|
101 7PY -0.76226 -1.22660 1.23303 -1.28180 -0.61657
|
||
|
102 7PZ -0.56019 -1.16336 0.46095 -0.79839 -0.50852
|
||
|
103 8D 0 0.00034 -0.00543 0.00752 -0.01302 0.00032
|
||
|
104 8D+1 -0.00494 -0.01347 0.00406 -0.00864 -0.00229
|
||
|
105 8D-1 0.00285 0.00777 -0.00395 0.00406 -0.00458
|
||
|
106 8D+2 0.00168 0.00938 0.00087 0.01088 -0.00370
|
||
|
107 8D-2 -0.00291 -0.01625 0.01088 -0.01170 -0.00718
|
||
|
108 9D 0 -0.02049 0.08788 -0.06699 0.11604 0.02245
|
||
|
109 9D+1 0.03028 0.14877 -0.04028 0.08155 0.04965
|
||
|
110 9D-1 -0.01748 -0.08589 0.03504 -0.04028 0.01322
|
||
|
111 9D+2 0.00150 -0.11923 -0.00421 -0.10790 -0.01584
|
||
|
112 9D-2 -0.00259 0.20652 -0.10790 0.12039 0.09161
|
||
|
113 10F 0 0.00476 0.00644 -0.00511 0.00885 0.00839
|
||
|
114 10F+1 0.00002 0.00016 0.00483 -0.00999 -0.00545
|
||
|
115 10F-1 -0.00001 -0.00009 -0.00441 0.00483 0.00183
|
||
|
116 10F+2 -0.00429 -0.00418 -0.00012 -0.00724 -0.00561
|
||
|
117 10F-2 0.00744 0.00725 -0.00724 0.00824 0.00984
|
||
|
118 10F+3 0.00000 0.00000 0.00980 0.00566 0.00455
|
||
|
119 10F-3 -0.00281 -0.01137 0.01022 -0.01770 -0.01282
|
||
|
120 4 H 1S -0.03497 -0.01498 0.02893 0.05011 -0.00097
|
||
|
121 2S -0.02135 -0.11488 0.01302 0.02255 0.87164
|
||
|
122 3S -1.36415 -6.49516 3.12434 5.41151 -4.18358
|
||
|
123 4S -2.02346 -0.88260 1.34998 2.33823 -0.59049
|
||
|
124 5PX -0.04311 0.02366 0.01027 0.02289 0.01130
|
||
|
125 5PY -0.02489 0.01366 0.01103 0.01027 0.00966
|
||
|
126 5PZ -0.01270 0.00110 0.00442 0.00765 0.00256
|
||
|
127 6PX 0.23783 -0.11487 -0.09009 -0.19912 -0.02723
|
||
|
128 6PY 0.13731 -0.06632 -0.09509 -0.09009 -0.02627
|
||
|
129 6PZ 0.07552 0.00605 -0.03417 -0.05919 0.00041
|
||
|
130 7PX -1.32027 -2.12453 1.28180 2.71313 -1.31431
|
||
|
131 7PY -0.76226 -1.22660 1.23303 1.28180 -0.61657
|
||
|
132 7PZ -0.56019 -1.16336 0.46095 0.79839 -0.50852
|
||
|
133 8D 0 0.00034 -0.00543 0.00752 0.01302 0.00032
|
||
|
134 8D+1 0.00494 0.01347 -0.00406 -0.00864 0.00229
|
||
|
135 8D-1 0.00285 0.00777 -0.00395 -0.00406 -0.00458
|
||
|
136 8D+2 0.00168 0.00938 0.00087 -0.01088 -0.00370
|
||
|
137 8D-2 0.00291 0.01625 -0.01088 -0.01170 0.00718
|
||
|
138 9D 0 -0.02049 0.08788 -0.06699 -0.11604 0.02245
|
||
|
139 9D+1 -0.03028 -0.14877 0.04028 0.08155 -0.04965
|
||
|
140 9D-1 -0.01748 -0.08589 0.03504 0.04028 0.01322
|
||
|
141 9D+2 0.00150 -0.11923 -0.00421 0.10790 -0.01584
|
||
|
142 9D-2 0.00259 -0.20652 0.10790 0.12039 -0.09161
|
||
|
143 10F 0 0.00476 0.00644 -0.00511 -0.00885 0.00839
|
||
|
144 10F+1 -0.00002 -0.00016 -0.00483 -0.00999 0.00545
|
||
|
145 10F-1 -0.00001 -0.00009 -0.00441 -0.00483 0.00183
|
||
|
146 10F+2 -0.00429 -0.00418 -0.00012 0.00724 -0.00561
|
||
|
147 10F-2 -0.00744 -0.00725 0.00724 0.00824 -0.00984
|
||
|
148 10F+3 0.00000 0.00000 -0.00980 0.00566 -0.00455
|
||
|
149 10F-3 -0.00281 -0.01137 0.01022 0.01770 -0.01282
|
||
|
51 52 53 54 55
|
||
|
(E)--V (A1)--V (A2)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 1.79896 1.83206 1.97003 2.00841 2.00841
|
||
|
1 1 Si 1S 0.00000 -0.00775 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.04738 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.06808 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -6.30157 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 19.32359 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 1.80615 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.26246 0.00000 0.00000 0.00000 -0.02075
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.02075 0.00000
|
||
|
9 7PZ 0.00000 0.21670 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.17979 0.00000 0.00000 0.00000 -0.01944
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.01944 0.00000
|
||
|
12 8PZ 0.00000 0.12065 0.00000 0.00000 0.00000
|
||
|
13 9PX -1.05080 0.00000 0.00000 0.00000 0.07404
|
||
|
14 9PY 0.00000 0.00000 0.00000 -0.07404 0.00000
|
||
|
15 9PZ 0.00000 -0.92054 0.00000 0.00000 0.00000
|
||
|
16 10PX -7.09535 0.00000 0.00000 0.00000 0.66638
|
||
|
17 10PY 0.00000 0.00000 0.00000 -0.66638 0.00000
|
||
|
18 10PZ 0.00000 -4.49189 0.00000 0.00000 0.00000
|
||
|
19 11PX -0.45244 0.00000 0.00000 0.00000 -0.16132
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.16132 0.00000
|
||
|
21 11PZ 0.00000 0.08607 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 -1.36063 0.00000 0.00000 0.00000
|
||
|
23 12D+1 1.27595 0.00000 0.00000 0.00000 -0.08718
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.08718 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 -0.32950 0.00000
|
||
|
26 12D-2 1.92307 0.00000 0.00000 0.00000 0.32950
|
||
|
27 13D 0 0.00000 -1.92239 0.00000 0.00000 0.00000
|
||
|
28 13D+1 1.24559 0.00000 0.00000 0.00000 -0.08624
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.08624 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.39934 0.00000
|
||
|
31 13D-2 1.93731 0.00000 0.00000 0.00000 -0.39934
|
||
|
32 14D 0 0.00000 -0.28130 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.05522 0.00000 0.00000 0.00000 -0.11579
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.11579 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 -0.23387 0.00000
|
||
|
36 14D-2 0.06760 0.00000 0.00000 0.00000 0.23387
|
||
|
37 15F 0 0.00000 0.95097 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.39366 0.00000 0.00000 0.00000 -0.09375
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.09375 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.10984 0.00000
|
||
|
41 15F-2 -0.54960 0.00000 0.00000 0.00000 -0.10984
|
||
|
42 15F+3 0.00000 0.00000 -0.49695 0.00000 0.00000
|
||
|
43 15F-3 0.00000 -1.63288 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.42017 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.25039 0.00000 0.00000 0.00000 -0.10595
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.10595 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.11460 0.00000
|
||
|
48 16F-2 -0.39458 0.00000 0.00000 0.00000 -0.11460
|
||
|
49 16F+3 0.00000 0.00000 0.63650 0.00000 0.00000
|
||
|
50 16F-3 0.00000 -0.69559 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.10235 0.00000 0.00000 0.00000
|
||
|
52 17G+1 -0.24283 0.00000 0.00000 0.00000 -0.30976
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.30976 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.20028 0.00000
|
||
|
55 17G-2 -0.07345 0.00000 0.00000 0.00000 -0.20028
|
||
|
56 17G+3 0.00000 0.00000 -0.10595 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.40701 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 -0.29171 0.00000
|
||
|
59 17G-4 0.18513 0.00000 0.00000 0.00000 -0.29171
|
||
|
60 2 H 1S 0.00000 -0.00755 0.00000 -0.00309 0.00000
|
||
|
61 2S 0.00000 1.25422 0.00000 -0.27372 0.00000
|
||
|
62 3S 0.00000 -7.94724 0.00000 0.75709 0.00000
|
||
|
63 4S 0.00000 -0.62810 0.00000 -0.25101 0.00000
|
||
|
64 5PX 0.00314 0.00000 0.06107 0.00000 -0.01700
|
||
|
65 5PY 0.00000 -0.02280 0.00000 0.01450 0.00000
|
||
|
66 5PZ 0.00000 0.00806 0.00000 0.01464 0.00000
|
||
|
67 6PX -0.01055 0.00000 -0.41843 0.00000 0.11772
|
||
|
68 6PY 0.00000 0.04142 0.00000 -0.10001 0.00000
|
||
|
69 6PZ 0.00000 -0.01187 0.00000 -0.10517 0.00000
|
||
|
70 7PX 0.14225 0.00000 0.15253 0.00000 -0.37730
|
||
|
71 7PY 0.00000 3.23461 0.00000 -0.19278 0.00000
|
||
|
72 7PZ 0.00000 -0.95688 0.00000 0.20866 0.00000
|
||
|
73 8D 0 0.00000 0.00028 0.00000 0.05639 0.00000
|
||
|
74 8D+1 -0.00590 0.00000 -0.01041 0.00000 -0.02929
|
||
|
75 8D-1 0.00000 -0.00918 0.00000 0.01650 0.00000
|
||
|
76 8D+2 0.00000 -0.01508 0.00000 -0.03933 0.00000
|
||
|
77 8D-2 -0.00785 0.00000 -0.03242 0.00000 0.00512
|
||
|
78 9D 0 0.00000 0.06652 0.00000 -0.41711 0.00000
|
||
|
79 9D+1 0.04188 0.00000 0.06031 0.00000 0.21032
|
||
|
80 9D-1 0.00000 0.14134 0.00000 -0.12502 0.00000
|
||
|
81 9D+2 0.00000 0.24758 0.00000 0.27722 0.00000
|
||
|
82 9D-2 0.03705 0.00000 0.26198 0.00000 -0.03584
|
||
|
83 10F 0 0.00000 0.01534 0.00000 0.00518 0.00000
|
||
|
84 10F+1 -0.00132 0.00000 -0.00361 0.00000 -0.00300
|
||
|
85 10F-1 0.00000 -0.01657 0.00000 -0.01327 0.00000
|
||
|
86 10F+2 0.00000 0.02223 0.00000 -0.00177 0.00000
|
||
|
87 10F-2 0.00007 0.00000 -0.00662 0.00000 0.01260
|
||
|
88 10F+3 -0.00526 0.00000 -0.01810 0.00000 0.00630
|
||
|
89 10F-3 0.00000 -0.03251 0.00000 0.00586 0.00000
|
||
|
90 3 H 1S 0.00169 -0.00755 0.00000 0.00154 0.00267
|
||
|
91 2S -1.50973 1.25422 0.00000 0.13686 0.23705
|
||
|
92 3S 7.24618 -7.94724 0.00000 -0.37855 -0.65566
|
||
|
93 4S 1.02275 -0.62810 0.00000 0.12551 0.21738
|
||
|
94 5PX 0.02272 -0.01974 -0.03054 0.00108 -0.01512
|
||
|
95 5PY -0.01130 0.01140 -0.05289 0.01637 -0.00108
|
||
|
96 5PZ -0.00444 0.00806 0.00000 -0.00732 -0.01268
|
||
|
97 6PX -0.05772 0.03587 0.20922 -0.00767 0.10443
|
||
|
98 6PY 0.02723 -0.02071 0.36237 -0.11329 0.00767
|
||
|
99 6PZ -0.00070 -0.01187 0.00000 0.05258 0.09108
|
||
|
100 7PX -2.13420 2.80126 -0.07626 0.24685 0.05026
|
||
|
101 7PY 1.31431 -1.61731 -0.13209 0.23478 -0.24685
|
||
|
102 7PZ 0.88078 -0.95688 0.00000 -0.10433 -0.18071
|
||
|
103 8D 0 -0.00056 0.00028 0.00000 -0.02819 -0.04883
|
||
|
104 8D+1 -0.00194 -0.00795 0.00521 0.00554 -0.01970
|
||
|
105 8D-1 -0.00229 0.00459 0.00902 0.02609 -0.00554
|
||
|
106 8D+2 -0.00718 0.00754 0.02808 -0.01367 -0.01481
|
||
|
107 8D-2 0.00459 -0.01306 0.01621 0.01481 0.03078
|
||
|
108 9D 0 -0.03889 0.06652 0.00000 0.20855 0.36123
|
||
|
109 9D+1 -0.04411 0.12240 -0.03016 -0.03693 0.14635
|
||
|
110 9D-1 0.04965 -0.07067 -0.05223 -0.18899 0.03693
|
||
|
111 9D+2 0.09161 -0.12379 -0.22688 0.09619 0.10452
|
||
|
112 9D-2 -0.12162 0.21441 -0.13099 -0.10452 -0.21688
|
||
|
113 10F 0 -0.01454 0.01534 0.00000 -0.00259 -0.00449
|
||
|
114 10F+1 0.00812 -0.01435 0.00180 0.00704 0.00920
|
||
|
115 10F-1 -0.00545 0.00828 0.00313 -0.00107 -0.00704
|
||
|
116 10F+2 0.00984 -0.01111 0.00573 -0.00989 0.00469
|
||
|
117 10F-2 -0.01696 0.01925 0.00331 -0.00469 0.00448
|
||
|
118 10F+3 0.00263 0.00000 -0.01810 0.00546 -0.00315
|
||
|
119 10F-3 0.02221 -0.03251 0.00000 -0.00293 -0.00507
|
||
|
120 4 H 1S -0.00169 -0.00755 0.00000 0.00154 -0.00267
|
||
|
121 2S 1.50973 1.25422 0.00000 0.13686 -0.23705
|
||
|
122 3S -7.24618 -7.94724 0.00000 -0.37855 0.65566
|
||
|
123 4S -1.02275 -0.62810 0.00000 0.12551 -0.21738
|
||
|
124 5PX 0.02272 0.01974 -0.03054 -0.00108 -0.01512
|
||
|
125 5PY 0.01130 0.01140 0.05289 0.01637 0.00108
|
||
|
126 5PZ 0.00444 0.00806 0.00000 -0.00732 0.01268
|
||
|
127 6PX -0.05772 -0.03587 0.20922 0.00767 0.10443
|
||
|
128 6PY -0.02723 -0.02071 -0.36237 -0.11329 -0.00767
|
||
|
129 6PZ 0.00070 -0.01187 0.00000 0.05258 -0.09108
|
||
|
130 7PX -2.13420 -2.80126 -0.07626 -0.24685 0.05026
|
||
|
131 7PY -1.31431 -1.61731 0.13209 0.23478 0.24685
|
||
|
132 7PZ -0.88078 -0.95688 0.00000 -0.10433 0.18071
|
||
|
133 8D 0 0.00056 0.00028 0.00000 -0.02819 0.04883
|
||
|
134 8D+1 -0.00194 0.00795 0.00521 -0.00554 -0.01970
|
||
|
135 8D-1 0.00229 0.00459 -0.00902 0.02609 0.00554
|
||
|
136 8D+2 0.00718 0.00754 -0.02808 -0.01367 0.01481
|
||
|
137 8D-2 0.00459 0.01306 0.01621 -0.01481 0.03078
|
||
|
138 9D 0 0.03889 0.06652 0.00000 0.20855 -0.36123
|
||
|
139 9D+1 -0.04411 -0.12240 -0.03016 0.03693 0.14635
|
||
|
140 9D-1 -0.04965 -0.07067 0.05223 -0.18899 -0.03693
|
||
|
141 9D+2 -0.09161 -0.12379 0.22688 0.09619 -0.10452
|
||
|
142 9D-2 -0.12162 -0.21441 -0.13099 0.10452 -0.21688
|
||
|
143 10F 0 0.01454 0.01534 0.00000 -0.00259 0.00449
|
||
|
144 10F+1 0.00812 0.01435 0.00180 -0.00704 0.00920
|
||
|
145 10F-1 0.00545 0.00828 -0.00313 -0.00107 0.00704
|
||
|
146 10F+2 -0.00984 -0.01111 -0.00573 -0.00989 -0.00469
|
||
|
147 10F-2 -0.01696 -0.01925 0.00331 0.00469 0.00448
|
||
|
148 10F+3 0.00263 0.00000 -0.01810 -0.00546 -0.00315
|
||
|
149 10F-3 -0.02221 -0.03251 0.00000 -0.00293 0.00507
|
||
|
56 57 58 59 60
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 2.05106 2.05106 2.14725 2.18480 2.18480
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.00318 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.00583 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.04415 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.39001 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.65498 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.12239 0.00000 0.00000
|
||
|
7 7PX 0.04361 0.00000 0.00000 0.04873 0.00000
|
||
|
8 7PY 0.00000 0.04361 0.00000 0.00000 0.04873
|
||
|
9 7PZ 0.00000 0.00000 -0.01716 0.00000 0.00000
|
||
|
10 8PX 0.01217 0.00000 0.00000 0.02568 0.00000
|
||
|
11 8PY 0.00000 0.01217 0.00000 0.00000 0.02568
|
||
|
12 8PZ 0.00000 0.00000 0.01389 0.00000 0.00000
|
||
|
13 9PX -0.19388 0.00000 0.00000 -0.08354 0.00000
|
||
|
14 9PY 0.00000 -0.19388 0.00000 0.00000 -0.08354
|
||
|
15 9PZ 0.00000 0.00000 0.11057 0.00000 0.00000
|
||
|
16 10PX 0.10160 0.00000 0.00000 -1.15157 0.00000
|
||
|
17 10PY 0.00000 0.10160 0.00000 0.00000 -1.15157
|
||
|
18 10PZ 0.00000 0.00000 -0.30030 0.00000 0.00000
|
||
|
19 11PX 0.24683 0.00000 0.00000 0.08708 0.00000
|
||
|
20 11PY 0.00000 0.24683 0.00000 0.00000 0.08708
|
||
|
21 11PZ 0.00000 0.00000 -0.07062 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.07130 0.00000 0.00000
|
||
|
23 12D+1 0.01563 0.00000 0.00000 -0.30380 0.00000
|
||
|
24 12D-1 0.00000 0.01563 0.00000 0.00000 -0.30380
|
||
|
25 12D+2 0.00000 -0.37388 0.00000 0.00000 0.38745
|
||
|
26 12D-2 -0.37388 0.00000 0.00000 0.38745 0.00000
|
||
|
27 13D 0 0.00000 0.00000 -0.18189 0.00000 0.00000
|
||
|
28 13D+1 -0.18533 0.00000 0.00000 1.25141 0.00000
|
||
|
29 13D-1 0.00000 -0.18533 0.00000 0.00000 1.25141
|
||
|
30 13D+2 0.00000 0.15384 0.00000 0.00000 -0.10017
|
||
|
31 13D-2 0.15384 0.00000 0.00000 -0.10017 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00226 0.00000 0.00000
|
||
|
33 14D+1 0.04999 0.00000 0.00000 -1.05234 0.00000
|
||
|
34 14D-1 0.00000 0.04999 0.00000 0.00000 -1.05234
|
||
|
35 14D+2 0.00000 -0.16380 0.00000 0.00000 0.34417
|
||
|
36 14D-2 -0.16380 0.00000 0.00000 0.34417 0.00000
|
||
|
37 15F 0 0.00000 0.00000 -0.34611 0.00000 0.00000
|
||
|
38 15F+1 0.38413 0.00000 0.00000 0.51548 0.00000
|
||
|
39 15F-1 0.00000 0.38413 0.00000 0.00000 0.51548
|
||
|
40 15F+2 0.00000 0.57993 0.00000 0.00000 -0.24290
|
||
|
41 15F-2 0.57993 0.00000 0.00000 -0.24290 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 -0.52274 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.73221 0.00000 0.00000
|
||
|
45 16F+1 -0.57412 0.00000 0.00000 -0.35804 0.00000
|
||
|
46 16F-1 0.00000 -0.57412 0.00000 0.00000 -0.35804
|
||
|
47 16F+2 0.00000 -0.51421 0.00000 0.00000 0.04810
|
||
|
48 16F-2 -0.51421 0.00000 0.00000 0.04810 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.58047 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 -0.24549 0.00000 0.00000
|
||
|
52 17G+1 -0.02845 0.00000 0.00000 0.19201 0.00000
|
||
|
53 17G-1 0.00000 -0.02845 0.00000 0.00000 0.19201
|
||
|
54 17G+2 0.00000 0.20616 0.00000 0.00000 -0.23586
|
||
|
55 17G-2 0.20616 0.00000 0.00000 -0.23586 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.07545 0.00000 0.00000
|
||
|
58 17G+4 0.00000 -0.03457 0.00000 0.00000 -0.10274
|
||
|
59 17G-4 0.03457 0.00000 0.00000 0.10274 0.00000
|
||
|
60 2 H 1S 0.00000 -0.00241 0.00196 0.00000 -0.00657
|
||
|
61 2S 0.00000 -0.08915 0.01084 0.00000 -0.21822
|
||
|
62 3S 0.00000 -0.04904 -0.30861 0.00000 1.33669
|
||
|
63 4S 0.00000 -0.30213 0.00221 0.00000 -0.13533
|
||
|
64 5PX -0.03147 0.00000 0.00000 0.00021 0.00000
|
||
|
65 5PY 0.00000 -0.01835 0.00976 0.00000 0.01440
|
||
|
66 5PZ 0.00000 -0.06871 0.04847 0.00000 -0.02177
|
||
|
67 6PX 0.22459 0.00000 0.00000 -0.01125 0.00000
|
||
|
68 6PY 0.00000 0.13108 -0.06377 0.00000 -0.12481
|
||
|
69 6PZ 0.00000 0.49427 -0.36832 0.00000 0.17071
|
||
|
70 7PX 0.08235 0.00000 0.00000 0.09121 0.00000
|
||
|
71 7PY 0.00000 -0.11637 0.09433 0.00000 -0.20653
|
||
|
72 7PZ 0.00000 -0.15525 0.24829 0.00000 0.12847
|
||
|
73 8D 0 0.00000 -0.00541 0.01485 0.00000 0.02037
|
||
|
74 8D+1 0.01681 0.00000 0.00000 -0.04409 0.00000
|
||
|
75 8D-1 0.00000 0.02566 -0.00728 0.00000 0.00395
|
||
|
76 8D+2 0.00000 -0.01581 0.00014 0.00000 -0.01893
|
||
|
77 8D-2 0.01380 0.00000 0.00000 -0.01122 0.00000
|
||
|
78 9D 0 0.00000 0.04204 -0.13425 0.00000 -0.18064
|
||
|
79 9D+1 -0.12295 0.00000 0.00000 0.35983 0.00000
|
||
|
80 9D-1 0.00000 -0.22927 0.05456 0.00000 -0.03483
|
||
|
81 9D+2 0.00000 0.11274 0.00802 0.00000 0.12321
|
||
|
82 9D-2 -0.11966 0.00000 0.00000 0.04697 0.00000
|
||
|
83 10F 0 0.00000 0.00536 -0.01224 0.00000 0.00774
|
||
|
84 10F+1 0.00272 0.00000 0.00000 -0.00644 0.00000
|
||
|
85 10F-1 0.00000 0.02103 -0.00850 0.00000 0.01017
|
||
|
86 10F+2 0.00000 0.01238 -0.01645 0.00000 0.01059
|
||
|
87 10F-2 0.00356 0.00000 0.00000 -0.00521 0.00000
|
||
|
88 10F+3 0.00781 0.00000 0.00000 -0.01479 0.00000
|
||
|
89 10F-3 0.00000 0.00970 -0.01109 0.00000 -0.00177
|
||
|
90 3 H 1S -0.00209 0.00120 0.00196 -0.00569 0.00329
|
||
|
91 2S -0.07721 0.04458 0.01084 -0.18898 0.10911
|
||
|
92 3S -0.04247 0.02452 -0.30861 1.15761 -0.66834
|
||
|
93 4S -0.26165 0.15107 0.00221 -0.11720 0.06766
|
||
|
94 5PX -0.02163 -0.00568 0.00845 0.01085 -0.00614
|
||
|
95 5PY -0.00568 -0.02819 -0.00488 -0.00614 0.00376
|
||
|
96 5PZ -0.05951 0.03436 0.04847 -0.01885 0.01089
|
||
|
97 6PX 0.15446 0.04049 -0.05523 -0.09642 0.04917
|
||
|
98 6PY 0.04049 0.20121 0.03188 0.04917 -0.03964
|
||
|
99 6PZ 0.42805 -0.24713 -0.36832 0.14784 -0.08535
|
||
|
100 7PX -0.06669 0.08605 0.08170 -0.13210 0.12893
|
||
|
101 7PY 0.08605 0.03267 -0.04717 0.12893 0.01677
|
||
|
102 7PZ -0.13445 0.07762 0.24829 0.11125 -0.06423
|
||
|
103 8D 0 -0.00469 0.00271 0.01485 0.01764 -0.01018
|
||
|
104 8D+1 0.02344 -0.00383 -0.00630 -0.00806 -0.02080
|
||
|
105 8D-1 -0.00383 0.01902 0.00364 -0.02080 -0.03208
|
||
|
106 8D+2 0.01283 0.00640 -0.00007 0.00334 -0.01314
|
||
|
107 8D-2 -0.00841 0.01283 0.00012 -0.01700 0.00334
|
||
|
108 9D 0 0.03641 -0.02102 -0.13425 -0.15644 0.09032
|
||
|
109 9D+1 -0.20269 0.04604 0.04725 0.06384 0.17089
|
||
|
110 9D-1 0.04604 -0.14953 -0.02728 0.17089 0.26117
|
||
|
111 9D+2 -0.10063 -0.06156 -0.00401 -0.03301 0.06603
|
||
|
112 9D-2 0.05464 -0.10063 0.00694 0.10415 -0.03301
|
||
|
113 10F 0 0.00465 -0.00268 -0.01224 0.00670 -0.00387
|
||
|
114 10F+1 0.01645 -0.00793 -0.00736 0.00602 -0.00719
|
||
|
115 10F-1 -0.00793 0.00730 0.00425 -0.00719 -0.00229
|
||
|
116 10F+2 -0.00382 0.00577 0.00822 -0.00684 -0.00126
|
||
|
117 10F-2 0.01018 -0.00382 -0.01425 0.00664 -0.00684
|
||
|
118 10F+3 -0.00391 -0.00677 0.00000 0.00739 0.01281
|
||
|
119 10F-3 0.00840 -0.00485 -0.01109 -0.00153 0.00089
|
||
|
120 4 H 1S 0.00209 0.00120 0.00196 0.00569 0.00329
|
||
|
121 2S 0.07721 0.04458 0.01084 0.18898 0.10911
|
||
|
122 3S 0.04247 0.02452 -0.30861 -1.15761 -0.66834
|
||
|
123 4S 0.26165 0.15107 0.00221 0.11720 0.06766
|
||
|
124 5PX -0.02163 0.00568 -0.00845 0.01085 0.00614
|
||
|
125 5PY 0.00568 -0.02819 -0.00488 0.00614 0.00376
|
||
|
126 5PZ 0.05951 0.03436 0.04847 0.01885 0.01089
|
||
|
127 6PX 0.15446 -0.04049 0.05523 -0.09642 -0.04917
|
||
|
128 6PY -0.04049 0.20121 0.03188 -0.04917 -0.03964
|
||
|
129 6PZ -0.42805 -0.24713 -0.36832 -0.14784 -0.08535
|
||
|
130 7PX -0.06669 -0.08605 -0.08170 -0.13210 -0.12893
|
||
|
131 7PY -0.08605 0.03267 -0.04717 -0.12893 0.01677
|
||
|
132 7PZ 0.13445 0.07762 0.24829 -0.11125 -0.06423
|
||
|
133 8D 0 0.00469 0.00271 0.01485 -0.01764 -0.01018
|
||
|
134 8D+1 0.02344 0.00383 0.00630 -0.00806 0.02080
|
||
|
135 8D-1 0.00383 0.01902 0.00364 0.02080 -0.03208
|
||
|
136 8D+2 -0.01283 0.00640 -0.00007 -0.00334 -0.01314
|
||
|
137 8D-2 -0.00841 -0.01283 -0.00012 -0.01700 -0.00334
|
||
|
138 9D 0 -0.03641 -0.02102 -0.13425 0.15644 0.09032
|
||
|
139 9D+1 -0.20269 -0.04604 -0.04725 0.06384 -0.17089
|
||
|
140 9D-1 -0.04604 -0.14953 -0.02728 -0.17089 0.26117
|
||
|
141 9D+2 0.10063 -0.06156 -0.00401 0.03301 0.06603
|
||
|
142 9D-2 0.05464 0.10063 -0.00694 0.10415 0.03301
|
||
|
143 10F 0 -0.00465 -0.00268 -0.01224 -0.00670 -0.00387
|
||
|
144 10F+1 0.01645 0.00793 0.00736 0.00602 0.00719
|
||
|
145 10F-1 0.00793 0.00730 0.00425 0.00719 -0.00229
|
||
|
146 10F+2 0.00382 0.00577 0.00822 0.00684 -0.00126
|
||
|
147 10F-2 0.01018 0.00382 0.01425 0.00664 0.00684
|
||
|
148 10F+3 -0.00391 0.00677 0.00000 0.00739 -0.01281
|
||
|
149 10F-3 -0.00840 -0.00485 -0.01109 0.00153 0.00089
|
||
|
61 62 63 64 65
|
||
|
(A1)--V (E)--V (E)--V (A2)--V (E)--V
|
||
|
Eigenvalues -- 2.27640 2.27686 2.27686 2.28804 2.31152
|
||
|
1 1 Si 1S -0.01389 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.03556 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.22924 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -3.09039 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 6.26223 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.27932 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.01756 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.01756 0.00000 0.01709
|
||
|
9 7PZ 0.06701 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 -0.01451 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 -0.01451 0.00000 0.01123
|
||
|
12 8PZ 0.02895 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 -0.38668 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 -0.38668 0.00000 0.11352
|
||
|
15 9PZ -0.03907 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 1.07108 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 1.07108 0.00000 -1.32867
|
||
|
18 10PZ -1.73030 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.51342 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.51342 0.00000 -0.21083
|
||
|
21 11PZ 0.08476 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -0.34264 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 -0.64935 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 -0.64935 0.00000 0.35878
|
||
|
25 12D+2 0.00000 0.00000 -0.49559 0.00000 0.66052
|
||
|
26 12D-2 0.00000 -0.49559 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -1.31582 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 -0.00007 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 -0.00007 0.00000 -0.95662
|
||
|
30 13D+2 0.00000 0.00000 0.40555 0.00000 1.16958
|
||
|
31 13D-2 0.00000 0.40555 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.62388 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 -0.02697 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.02697 0.00000 0.82599
|
||
|
35 14D+2 0.00000 0.00000 -0.39086 0.00000 -0.70557
|
||
|
36 14D-2 0.00000 -0.39086 0.00000 0.00000 0.00000
|
||
|
37 15F 0 1.03688 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 -0.26834 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -0.26834 0.00000 0.86121
|
||
|
40 15F+2 0.00000 0.00000 0.58053 0.00000 -0.48345
|
||
|
41 15F-2 0.00000 0.58053 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 1.54901 0.00000
|
||
|
43 15F-3 -1.35955 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.60212 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.51918 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.51918 0.00000 -0.48966
|
||
|
47 16F+2 0.00000 0.00000 -0.66355 0.00000 0.26945
|
||
|
48 16F-2 0.00000 -0.66355 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 -0.50869 0.00000
|
||
|
50 16F-3 0.40217 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 -0.23028 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.41932 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.41932 0.00000 0.04652
|
||
|
54 17G+2 0.00000 0.00000 -0.16358 0.00000 -0.42223
|
||
|
55 17G-2 0.00000 -0.16358 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 -0.35498 0.00000
|
||
|
57 17G-3 0.44507 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.35839 0.00000 0.00962
|
||
|
59 17G-4 0.00000 -0.35839 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.01729 0.00000 0.01040 0.00000 -0.00526
|
||
|
61 2S 0.26363 0.00000 -0.03797 0.00000 -0.18241
|
||
|
62 3S -2.85664 0.00000 -0.69909 0.00000 1.58077
|
||
|
63 4S 0.23316 0.00000 -0.54652 0.00000 0.23987
|
||
|
64 5PX 0.00000 -0.05747 0.00000 -0.01708 0.00000
|
||
|
65 5PY -0.05448 0.00000 -0.01322 0.00000 0.01935
|
||
|
66 5PZ 0.01736 0.00000 0.01572 0.00000 -0.01043
|
||
|
67 6PX 0.00000 0.46960 0.00000 0.12063 0.00000
|
||
|
68 6PY 0.49584 0.00000 0.16732 0.00000 -0.19522
|
||
|
69 6PZ -0.17440 0.00000 -0.14863 0.00000 0.05191
|
||
|
70 7PX 0.00000 -0.54897 0.00000 0.67715 0.00000
|
||
|
71 7PY 0.34947 0.00000 -0.16007 0.00000 0.07610
|
||
|
72 7PZ 0.00274 0.00000 0.34666 0.00000 0.60701
|
||
|
73 8D 0 0.00762 0.00000 0.01988 0.00000 0.00845
|
||
|
74 8D+1 0.00000 -0.01592 0.00000 -0.06573 0.00000
|
||
|
75 8D-1 0.01198 0.00000 0.00672 0.00000 0.00095
|
||
|
76 8D+2 0.01228 0.00000 0.00371 0.00000 -0.01466
|
||
|
77 8D-2 0.00000 -0.00013 0.00000 -0.01900 0.00000
|
||
|
78 9D 0 -0.02176 0.00000 -0.14802 0.00000 -0.02397
|
||
|
79 9D+1 0.00000 0.09674 0.00000 0.54643 0.00000
|
||
|
80 9D-1 -0.08252 0.00000 -0.06106 0.00000 -0.09375
|
||
|
81 9D+2 -0.04289 0.00000 -0.03989 0.00000 0.14581
|
||
|
82 9D-2 0.00000 0.03903 0.00000 0.10775 0.00000
|
||
|
83 10F 0 -0.00571 0.00000 -0.00047 0.00000 -0.00821
|
||
|
84 10F+1 0.00000 -0.00256 0.00000 -0.00383 0.00000
|
||
|
85 10F-1 -0.00159 0.00000 -0.00792 0.00000 -0.02996
|
||
|
86 10F+2 -0.01135 0.00000 -0.01159 0.00000 -0.01675
|
||
|
87 10F-2 0.00000 0.03132 0.00000 -0.00216 0.00000
|
||
|
88 10F+3 0.00000 0.03091 0.00000 -0.00652 0.00000
|
||
|
89 10F-3 0.00474 0.00000 0.00762 0.00000 -0.02127
|
||
|
90 3 H 1S 0.01729 0.00901 -0.00520 0.00000 0.00263
|
||
|
91 2S 0.26363 -0.03288 0.01898 0.00000 0.09121
|
||
|
92 3S -2.85664 -0.60543 0.34954 0.00000 -0.79038
|
||
|
93 4S 0.23316 -0.47330 0.27326 0.00000 -0.11993
|
||
|
94 5PX -0.04718 -0.02429 -0.01916 0.00854 -0.00813
|
||
|
95 5PY 0.02724 -0.01916 -0.04641 0.01479 0.00526
|
||
|
96 5PZ 0.01736 0.01361 -0.00786 0.00000 0.00522
|
||
|
97 6PX 0.42941 0.24289 0.13089 -0.06031 0.09276
|
||
|
98 6PY -0.24792 0.13089 0.39403 -0.10447 -0.03456
|
||
|
99 6PZ -0.17440 -0.12872 0.07431 0.00000 -0.02595
|
||
|
100 7PX 0.30265 -0.25729 -0.16840 -0.33858 -0.21309
|
||
|
101 7PY -0.17473 -0.16840 -0.45174 -0.58643 -0.29298
|
||
|
102 7PZ 0.00274 0.30022 -0.17333 0.00000 -0.30350
|
||
|
103 8D 0 0.00762 0.01721 -0.00994 0.00000 -0.00423
|
||
|
104 8D+1 0.01037 0.00106 -0.00980 0.03287 -0.02091
|
||
|
105 8D-1 -0.00599 -0.00980 -0.01026 0.05692 -0.03526
|
||
|
106 8D+2 -0.00614 -0.00166 0.00083 0.01645 -0.00990
|
||
|
107 8D-2 0.01064 0.00275 -0.00166 0.00950 0.00275
|
||
|
108 9D 0 -0.02176 -0.12819 0.07401 0.00000 0.01199
|
||
|
109 9D+1 -0.07147 -0.02161 0.06833 -0.27321 0.20470
|
||
|
110 9D-1 0.04126 0.06833 0.05729 -0.47322 0.26080
|
||
|
111 9D+2 0.02145 0.03417 0.01930 -0.09332 0.13217
|
||
|
112 9D-2 -0.03715 -0.02016 0.03417 -0.05388 -0.00788
|
||
|
113 10F 0 -0.00571 -0.00041 0.00024 0.00000 0.00410
|
||
|
114 10F+1 -0.00137 -0.00658 0.00232 0.00192 0.01435
|
||
|
115 10F-1 0.00079 0.00232 -0.00390 0.00332 -0.00511
|
||
|
116 10F+2 0.00567 0.01858 0.02060 0.00187 0.00434
|
||
|
117 10F-2 -0.00983 -0.00086 0.01858 0.00108 0.01218
|
||
|
118 10F+3 0.00000 -0.01546 -0.02677 -0.00652 -0.02238
|
||
|
119 10F-3 0.00474 0.00660 -0.00381 0.00000 0.01063
|
||
|
120 4 H 1S 0.01729 -0.00901 -0.00520 0.00000 0.00263
|
||
|
121 2S 0.26363 0.03288 0.01898 0.00000 0.09121
|
||
|
122 3S -2.85664 0.60543 0.34954 0.00000 -0.79038
|
||
|
123 4S 0.23316 0.47330 0.27326 0.00000 -0.11993
|
||
|
124 5PX 0.04718 -0.02429 0.01916 0.00854 0.00813
|
||
|
125 5PY 0.02724 0.01916 -0.04641 -0.01479 0.00526
|
||
|
126 5PZ 0.01736 -0.01361 -0.00786 0.00000 0.00522
|
||
|
127 6PX -0.42941 0.24289 -0.13089 -0.06031 -0.09276
|
||
|
128 6PY -0.24792 -0.13089 0.39403 0.10447 -0.03456
|
||
|
129 6PZ -0.17440 0.12872 0.07431 0.00000 -0.02595
|
||
|
130 7PX -0.30265 -0.25729 0.16840 -0.33858 0.21309
|
||
|
131 7PY -0.17473 0.16840 -0.45174 0.58643 -0.29298
|
||
|
132 7PZ 0.00274 -0.30022 -0.17333 0.00000 -0.30350
|
||
|
133 8D 0 0.00762 -0.01721 -0.00994 0.00000 -0.00423
|
||
|
134 8D+1 -0.01037 0.00106 0.00980 0.03287 0.02091
|
||
|
135 8D-1 -0.00599 0.00980 -0.01026 -0.05692 -0.03526
|
||
|
136 8D+2 -0.00614 0.00166 0.00083 -0.01645 -0.00990
|
||
|
137 8D-2 -0.01064 0.00275 0.00166 0.00950 -0.00275
|
||
|
138 9D 0 -0.02176 0.12819 0.07401 0.00000 0.01199
|
||
|
139 9D+1 0.07147 -0.02161 -0.06833 -0.27321 -0.20470
|
||
|
140 9D-1 0.04126 -0.06833 0.05729 0.47322 0.26080
|
||
|
141 9D+2 0.02145 -0.03417 0.01930 0.09332 0.13217
|
||
|
142 9D-2 0.03715 -0.02016 -0.03417 -0.05388 0.00788
|
||
|
143 10F 0 -0.00571 0.00041 0.00024 0.00000 0.00410
|
||
|
144 10F+1 0.00137 -0.00658 -0.00232 0.00192 -0.01435
|
||
|
145 10F-1 0.00079 -0.00232 -0.00390 -0.00332 -0.00511
|
||
|
146 10F+2 0.00567 -0.01858 0.02060 -0.00187 0.00434
|
||
|
147 10F-2 0.00983 -0.00086 -0.01858 0.00108 -0.01218
|
||
|
148 10F+3 0.00000 -0.01546 0.02677 -0.00652 0.02238
|
||
|
149 10F-3 0.00474 -0.00660 -0.00381 0.00000 0.01063
|
||
|
66 67 68 69 70
|
||
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 2.31152 2.34579 2.37308 2.47860 2.47860
|
||
|
1 1 Si 1S 0.00000 -0.00366 -0.00820 0.00000 0.00000
|
||
|
2 2S 0.00000 0.02784 -0.01373 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.02459 -0.11719 0.00000 0.00000
|
||
|
4 4S 0.00000 -2.65674 -1.01414 0.00000 0.00000
|
||
|
5 5S 0.00000 8.57883 1.44889 0.00000 0.00000
|
||
|
6 6S 0.00000 -0.33667 0.46500 0.00000 0.00000
|
||
|
7 7PX 0.01709 0.00000 0.00000 0.00000 -0.30702
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.30702 0.00000
|
||
|
9 7PZ 0.00000 0.05358 -0.00041 0.00000 0.00000
|
||
|
10 8PX 0.01123 0.00000 0.00000 0.00000 -0.09230
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.09230 0.00000
|
||
|
12 8PZ 0.00000 -0.00050 -0.01999 0.00000 0.00000
|
||
|
13 9PX 0.11352 0.00000 0.00000 0.00000 1.26718
|
||
|
14 9PY 0.00000 0.00000 0.00000 -1.26718 0.00000
|
||
|
15 9PZ 0.00000 -0.40200 -0.04957 0.00000 0.00000
|
||
|
16 10PX -1.32867 0.00000 0.00000 0.00000 7.32553
|
||
|
17 10PY 0.00000 0.00000 0.00000 -7.32553 0.00000
|
||
|
18 10PZ 0.00000 -1.55949 0.41472 0.00000 0.00000
|
||
|
19 11PX -0.21083 0.00000 0.00000 0.00000 -0.00680
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00680 0.00000
|
||
|
21 11PZ 0.00000 0.25283 -0.00528 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.01107 -0.58822 0.00000 0.00000
|
||
|
23 12D+1 0.35878 0.00000 0.00000 0.00000 -0.98754
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.98754 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 1.61698 0.00000
|
||
|
26 12D-2 0.66052 0.00000 0.00000 0.00000 -1.61698
|
||
|
27 13D 0 0.00000 -2.14407 -0.54089 0.00000 0.00000
|
||
|
28 13D+1 -0.95662 0.00000 0.00000 0.00000 -2.73974
|
||
|
29 13D-1 0.00000 0.00000 0.00000 2.73974 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 4.14524 0.00000
|
||
|
31 13D-2 1.16958 0.00000 0.00000 0.00000 -4.14524
|
||
|
32 14D 0 0.00000 1.11294 0.23525 0.00000 0.00000
|
||
|
33 14D+1 0.82599 0.00000 0.00000 0.00000 0.81856
|
||
|
34 14D-1 0.00000 0.00000 0.00000 -0.81856 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 -1.26913 0.00000
|
||
|
36 14D-2 -0.70557 0.00000 0.00000 0.00000 1.26913
|
||
|
37 15F 0 0.00000 0.02120 -0.30246 0.00000 0.00000
|
||
|
38 15F+1 0.86121 0.00000 0.00000 0.00000 -0.24748
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.24748 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 -1.55531 0.00000
|
||
|
41 15F-2 -0.48345 0.00000 0.00000 0.00000 1.55531
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 -0.56939 -1.18560 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.38778 0.27035 0.00000 0.00000
|
||
|
45 16F+1 -0.48966 0.00000 0.00000 0.00000 -0.19563
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.19563 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.15286 0.00000
|
||
|
48 16F-2 0.26945 0.00000 0.00000 0.00000 -0.15286
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 -0.52153 0.51718 0.00000 0.00000
|
||
|
51 17G 0 0.00000 -0.27718 0.85371 0.00000 0.00000
|
||
|
52 17G+1 0.04652 0.00000 0.00000 0.00000 0.28977
|
||
|
53 17G-1 0.00000 0.00000 0.00000 -0.28977 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.05754 0.00000
|
||
|
55 17G-2 -0.42223 0.00000 0.00000 0.00000 -0.05754
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 -0.40248 -0.11932 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 -0.22251 0.00000
|
||
|
59 17G-4 -0.00962 0.00000 0.00000 0.00000 -0.22251
|
||
|
60 2 H 1S 0.00000 -0.00552 0.00230 -0.02359 0.00000
|
||
|
61 2S 0.00000 0.50086 -0.00042 -0.45516 0.00000
|
||
|
62 3S 0.00000 -3.16944 -0.78201 8.19423 0.00000
|
||
|
63 4S 0.00000 0.00577 0.00208 0.82429 0.00000
|
||
|
64 5PX 0.00056 0.00000 0.00000 0.00000 0.01356
|
||
|
65 5PY 0.00000 -0.00498 -0.02542 0.07384 0.00000
|
||
|
66 5PZ 0.00000 -0.01941 -0.01713 -0.01892 0.00000
|
||
|
67 6PX 0.01899 0.00000 0.00000 0.00000 -0.11743
|
||
|
68 6PY 0.00000 -0.03095 0.24211 -0.57293 0.00000
|
||
|
69 6PZ 0.00000 0.18185 0.15929 0.15673 0.00000
|
||
|
70 7PX -0.41601 0.00000 0.00000 0.00000 0.46756
|
||
|
71 7PY 0.00000 1.42168 -0.31189 -2.83644 0.00000
|
||
|
72 7PZ 0.00000 -0.72566 -0.71724 0.54793 0.00000
|
||
|
73 8D 0 0.00000 0.01606 0.02418 -0.01585 0.00000
|
||
|
74 8D+1 -0.04734 0.00000 0.00000 0.00000 -0.01698
|
||
|
75 8D-1 0.00000 0.00066 0.01035 0.00062 0.00000
|
||
|
76 8D+2 0.00000 -0.01789 -0.01187 0.02689 0.00000
|
||
|
77 8D-2 -0.00832 0.00000 0.00000 0.00000 -0.01399
|
||
|
78 9D 0 0.00000 -0.11901 -0.24766 0.00584 0.00000
|
||
|
79 9D+1 0.37899 0.00000 0.00000 0.00000 0.14625
|
||
|
80 9D-1 0.00000 0.05678 -0.03567 -0.13211 0.00000
|
||
|
81 9D+2 0.00000 0.19333 0.08761 -0.48230 0.00000
|
||
|
82 9D-2 0.12762 0.00000 0.00000 0.00000 0.08394
|
||
|
83 10F 0 0.00000 0.01976 0.00190 0.00351 0.00000
|
||
|
84 10F+1 0.00318 0.00000 0.00000 0.00000 -0.00565
|
||
|
85 10F-1 0.00000 0.00747 0.02808 0.01059 0.00000
|
||
|
86 10F+2 0.00000 0.01370 0.01535 0.00123 0.00000
|
||
|
87 10F-2 0.01137 0.00000 0.00000 0.00000 -0.00250
|
||
|
88 10F+3 0.02584 0.00000 0.00000 0.00000 -0.02066
|
||
|
89 10F-3 0.00000 -0.00615 0.01442 0.00436 0.00000
|
||
|
90 3 H 1S -0.00456 -0.00552 0.00230 0.01179 0.02043
|
||
|
91 2S -0.15797 0.50086 -0.00042 0.22758 0.39418
|
||
|
92 3S 1.36898 -3.16944 -0.78201 -4.09711 -7.09641
|
||
|
93 4S 0.20773 0.00577 0.00208 -0.41215 -0.71386
|
||
|
94 5PX 0.01465 -0.00431 -0.02201 -0.03784 -0.05199
|
||
|
95 5PY -0.00813 0.00249 0.01271 0.00829 0.03784
|
||
|
96 5PZ -0.00903 -0.01941 -0.01713 0.00946 0.01639
|
||
|
97 6PX -0.14167 -0.02680 0.20967 0.29894 0.40034
|
||
|
98 6PY 0.09276 0.01547 -0.12105 -0.05516 -0.29894
|
||
|
99 6PZ 0.04495 0.18185 0.15929 -0.07837 -0.13574
|
||
|
100 7PX -0.04692 1.23121 -0.27011 1.02575 2.24422
|
||
|
101 7PY -0.21309 -0.71084 0.15595 -1.05978 -1.02575
|
||
|
102 7PZ 0.52568 -0.72566 -0.71724 -0.27396 -0.47452
|
||
|
103 8D 0 0.00732 0.01606 0.02418 0.00792 0.01372
|
||
|
104 8D+1 -0.01112 0.00057 0.00896 0.00709 -0.00471
|
||
|
105 8D-1 -0.02091 -0.00033 -0.00517 0.01289 -0.00709
|
||
|
106 8D+2 0.00275 0.00894 0.00594 0.01722 0.00559
|
||
|
107 8D-2 -0.01308 -0.01549 -0.01028 -0.00559 -0.02367
|
||
|
108 9D 0 -0.02076 -0.11901 -0.24766 -0.00292 -0.00506
|
||
|
109 9D+1 0.02444 0.04917 -0.03089 -0.00612 0.13564
|
||
|
110 9D-1 0.20470 -0.02839 0.01783 -0.14271 0.00612
|
||
|
111 9D+2 -0.00788 -0.09667 -0.04381 -0.18353 -0.17250
|
||
|
112 9D-2 0.14127 0.16743 0.07588 0.17250 0.38271
|
||
|
113 10F 0 -0.00711 0.01976 0.00190 -0.00176 -0.00304
|
||
|
114 10F+1 -0.02168 0.00647 0.02431 -0.00214 -0.00935
|
||
|
115 10F-1 0.01435 -0.00374 -0.01404 0.00688 0.00214
|
||
|
116 10F+2 0.01218 -0.00685 -0.00767 0.00218 -0.00055
|
||
|
117 10F-2 -0.00972 0.01186 0.01329 0.00055 -0.00155
|
||
|
118 10F+3 -0.01292 0.00000 0.00000 -0.01789 0.01033
|
||
|
119 10F-3 -0.01842 -0.00615 0.01442 -0.00218 -0.00378
|
||
|
120 4 H 1S 0.00456 -0.00552 0.00230 0.01179 -0.02043
|
||
|
121 2S 0.15797 0.50086 -0.00042 0.22758 -0.39418
|
||
|
122 3S -1.36898 -3.16944 -0.78201 -4.09711 7.09641
|
||
|
123 4S -0.20773 0.00577 0.00208 -0.41215 0.71386
|
||
|
124 5PX 0.01465 0.00431 0.02201 0.03784 -0.05199
|
||
|
125 5PY 0.00813 0.00249 0.01271 0.00829 -0.03784
|
||
|
126 5PZ 0.00903 -0.01941 -0.01713 0.00946 -0.01639
|
||
|
127 6PX -0.14167 0.02680 -0.20967 -0.29894 0.40034
|
||
|
128 6PY -0.09276 0.01547 -0.12105 -0.05516 0.29894
|
||
|
129 6PZ -0.04495 0.18185 0.15929 -0.07837 0.13574
|
||
|
130 7PX -0.04692 -1.23121 0.27011 -1.02575 2.24422
|
||
|
131 7PY 0.21309 -0.71084 0.15595 -1.05978 1.02575
|
||
|
132 7PZ -0.52568 -0.72566 -0.71724 -0.27396 0.47452
|
||
|
133 8D 0 -0.00732 0.01606 0.02418 0.00792 -0.01372
|
||
|
134 8D+1 -0.01112 -0.00057 -0.00896 -0.00709 -0.00471
|
||
|
135 8D-1 0.02091 -0.00033 -0.00517 0.01289 0.00709
|
||
|
136 8D+2 -0.00275 0.00894 0.00594 0.01722 -0.00559
|
||
|
137 8D-2 -0.01308 0.01549 0.01028 0.00559 -0.02367
|
||
|
138 9D 0 0.02076 -0.11901 -0.24766 -0.00292 0.00506
|
||
|
139 9D+1 0.02444 -0.04917 0.03089 0.00612 0.13564
|
||
|
140 9D-1 -0.20470 -0.02839 0.01783 -0.14271 -0.00612
|
||
|
141 9D+2 0.00788 -0.09667 -0.04381 -0.18353 0.17250
|
||
|
142 9D-2 0.14127 -0.16743 -0.07588 -0.17250 0.38271
|
||
|
143 10F 0 0.00711 0.01976 0.00190 -0.00176 0.00304
|
||
|
144 10F+1 -0.02168 -0.00647 -0.02431 0.00214 -0.00935
|
||
|
145 10F-1 -0.01435 -0.00374 -0.01404 0.00688 -0.00214
|
||
|
146 10F+2 -0.01218 -0.00685 -0.00767 0.00218 0.00055
|
||
|
147 10F-2 -0.00972 -0.01186 -0.01329 -0.00055 -0.00155
|
||
|
148 10F+3 -0.01292 0.00000 0.00000 0.01789 0.01033
|
||
|
149 10F-3 0.01842 -0.00615 0.01442 -0.00218 0.00378
|
||
|
71 72 73 74 75
|
||
|
(E)--V (E)--V (A2)--V (A1)--V (E)--V
|
||
|
Eigenvalues -- 2.52119 2.52119 2.54911 2.57292 2.58744
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 -0.00168 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00597 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.03261 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -2.37796 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 6.95250 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.50818 0.00000
|
||
|
7 7PX -0.17746 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 -0.17746 0.00000 0.00000 -0.14137
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.02322 0.00000
|
||
|
10 8PX -0.06501 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 -0.06501 0.00000 0.00000 -0.06056
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.01326 0.00000
|
||
|
13 9PX 0.87570 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.87570 0.00000 0.00000 0.80874
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -0.19309 0.00000
|
||
|
16 10PX 2.22762 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 2.22762 0.00000 0.00000 2.86310
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -1.36264 0.00000
|
||
|
19 11PX -0.17724 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 -0.17724 0.00000 0.00000 0.11572
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.09147 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 -0.39160 0.00000
|
||
|
23 12D+1 0.29118 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.29118 0.00000 0.00000 -0.65031
|
||
|
25 12D+2 0.00000 0.25077 0.00000 0.00000 -0.12235
|
||
|
26 12D-2 0.25077 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 -1.80603 0.00000
|
||
|
28 13D+1 -0.48681 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 -0.48681 0.00000 0.00000 -0.94857
|
||
|
30 13D+2 0.00000 -1.02860 0.00000 0.00000 -1.34375
|
||
|
31 13D-2 -1.02860 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.63753 0.00000
|
||
|
33 14D+1 0.07499 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.07499 0.00000 0.00000 0.08516
|
||
|
35 14D+2 0.00000 0.17897 0.00000 0.00000 0.34011
|
||
|
36 14D-2 0.17897 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.49714 0.00000
|
||
|
38 15F+1 -0.70248 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 -0.70248 0.00000 0.00000 0.03208
|
||
|
40 15F+2 0.00000 -0.81349 0.00000 0.00000 0.63606
|
||
|
41 15F-2 -0.81349 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 1.36372 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 -0.55564 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.42213 0.00000
|
||
|
45 16F+1 0.06707 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.06707 0.00000 0.00000 -0.39839
|
||
|
47 16F+2 0.00000 0.60921 0.00000 0.00000 0.26558
|
||
|
48 16F-2 0.60921 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.26822 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 -0.08049 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.32247 0.00000
|
||
|
52 17G+1 0.10036 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.10036 0.00000 0.00000 0.53674
|
||
|
54 17G+2 0.00000 0.65697 0.00000 0.00000 -0.33293
|
||
|
55 17G-2 0.65697 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 -0.99818 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.14746 0.00000
|
||
|
58 17G+4 0.00000 0.87503 0.00000 0.00000 0.24932
|
||
|
59 17G-4 -0.87503 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.02103 0.00000 0.00618 0.01345
|
||
|
61 2S 0.00000 -0.44324 0.00000 0.15800 -0.23593
|
||
|
62 3S 0.00000 -1.34828 0.00000 -2.61441 -2.62576
|
||
|
63 4S 0.00000 -0.26068 0.00000 -0.21392 -0.71264
|
||
|
64 5PX -0.03107 0.00000 0.05576 0.00000 0.00000
|
||
|
65 5PY 0.00000 -0.01878 0.00000 -0.01852 0.02265
|
||
|
66 5PZ 0.00000 -0.03379 0.00000 -0.01502 0.05057
|
||
|
67 6PX 0.29082 0.00000 -0.49894 0.00000 0.00000
|
||
|
68 6PY 0.00000 0.11789 0.00000 0.12729 -0.26453
|
||
|
69 6PZ 0.00000 0.33466 0.00000 0.14273 -0.39536
|
||
|
70 7PX -0.86261 0.00000 1.23934 0.00000 0.00000
|
||
|
71 7PY 0.00000 0.78346 0.00000 0.98024 1.71793
|
||
|
72 7PZ 0.00000 -1.43804 0.00000 -0.61674 0.24308
|
||
|
73 8D 0 0.00000 0.01904 0.00000 -0.05227 -0.04709
|
||
|
74 8D+1 -0.01744 0.00000 0.01838 0.00000 0.00000
|
||
|
75 8D-1 0.00000 -0.02911 0.00000 -0.03294 -0.01453
|
||
|
76 8D+2 0.00000 -0.02388 0.00000 0.04169 -0.01616
|
||
|
77 8D-2 -0.02551 0.00000 0.05228 0.00000 0.00000
|
||
|
78 9D 0 0.00000 -0.12127 0.00000 0.46055 0.47330
|
||
|
79 9D+1 0.13176 0.00000 -0.09864 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.43440 0.00000 0.36252 0.18711
|
||
|
81 9D+2 0.00000 0.32948 0.00000 -0.29349 0.28349
|
||
|
82 9D-2 0.28371 0.00000 -0.52616 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.02196 0.00000 0.00359 -0.00248
|
||
|
84 10F+1 0.01407 0.00000 -0.00415 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.02319 0.00000 0.01255 -0.01359
|
||
|
86 10F+2 0.00000 0.02727 0.00000 0.01345 -0.00099
|
||
|
87 10F-2 0.01059 0.00000 -0.01110 0.00000 0.00000
|
||
|
88 10F+3 0.02411 0.00000 -0.03446 0.00000 0.00000
|
||
|
89 10F-3 0.00000 -0.00874 0.00000 -0.01250 -0.01536
|
||
|
90 3 H 1S 0.01821 -0.01052 0.00000 0.00618 -0.00672
|
||
|
91 2S -0.38386 0.22162 0.00000 0.15800 0.11797
|
||
|
92 3S -1.16764 0.67414 0.00000 -2.61441 1.31288
|
||
|
93 4S -0.22575 0.13034 0.00000 -0.21392 0.35632
|
||
|
94 5PX -0.02185 -0.00532 -0.02788 -0.01604 -0.03746
|
||
|
95 5PY -0.00532 -0.02800 -0.04829 0.00926 -0.04222
|
||
|
96 5PZ -0.02927 0.01690 0.00000 -0.01502 -0.02529
|
||
|
97 6PX 0.16112 0.07488 0.24947 0.11024 0.33759
|
||
|
98 6PY 0.07488 0.24759 0.43210 -0.06365 0.32019
|
||
|
99 6PZ 0.28982 -0.16733 0.00000 0.14273 0.19768
|
||
|
100 7PX 0.37194 -0.71277 -0.61967 0.84891 -0.97914
|
||
|
101 7PY -0.71277 -0.45109 -1.07330 -0.49012 0.02201
|
||
|
102 7PZ -1.24538 0.71902 0.00000 -0.61674 -0.12154
|
||
|
103 8D 0 0.01649 -0.00952 0.00000 -0.05227 0.02355
|
||
|
104 8D+1 -0.02619 0.00505 -0.00919 -0.02853 0.03329
|
||
|
105 8D-1 0.00505 -0.02036 -0.01592 0.01647 0.04314
|
||
|
106 8D+2 -0.00071 -0.02510 -0.04528 -0.02084 0.00021
|
||
|
107 8D-2 -0.02428 -0.00071 -0.02614 0.03610 0.00945
|
||
|
108 9D 0 -0.10502 0.06063 0.00000 0.46055 -0.23665
|
||
|
109 9D+1 0.35874 -0.13105 0.04932 0.31395 -0.30720
|
||
|
110 9D-1 -0.13105 0.20742 0.08542 -0.18126 -0.34498
|
||
|
111 9D+2 -0.01982 0.29515 0.45566 0.14675 0.02956
|
||
|
112 9D-2 0.31804 -0.01982 0.26308 -0.25417 -0.14661
|
||
|
113 10F 0 0.01902 -0.01098 0.00000 0.00359 0.00124
|
||
|
114 10F+1 0.02091 -0.00395 0.00207 0.01087 0.00439
|
||
|
115 10F-1 -0.00395 0.01635 0.00359 -0.00627 -0.00599
|
||
|
116 10F+2 -0.00722 0.01476 0.00961 -0.00673 -0.00578
|
||
|
117 10F-2 0.02310 -0.00722 0.00555 0.01165 -0.00276
|
||
|
118 10F+3 -0.01205 -0.02088 -0.03446 0.00000 -0.00904
|
||
|
119 10F-3 -0.00757 0.00437 0.00000 -0.01250 0.00768
|
||
|
120 4 H 1S -0.01821 -0.01052 0.00000 0.00618 -0.00672
|
||
|
121 2S 0.38386 0.22162 0.00000 0.15800 0.11797
|
||
|
122 3S 1.16764 0.67414 0.00000 -2.61441 1.31288
|
||
|
123 4S 0.22575 0.13034 0.00000 -0.21392 0.35632
|
||
|
124 5PX -0.02185 0.00532 -0.02788 0.01604 0.03746
|
||
|
125 5PY 0.00532 -0.02800 0.04829 0.00926 -0.04222
|
||
|
126 5PZ 0.02927 0.01690 0.00000 -0.01502 -0.02529
|
||
|
127 6PX 0.16112 -0.07488 0.24947 -0.11024 -0.33759
|
||
|
128 6PY -0.07488 0.24759 -0.43210 -0.06365 0.32019
|
||
|
129 6PZ -0.28982 -0.16733 0.00000 0.14273 0.19768
|
||
|
130 7PX 0.37194 0.71277 -0.61967 -0.84891 0.97914
|
||
|
131 7PY 0.71277 -0.45109 1.07330 -0.49012 0.02201
|
||
|
132 7PZ 1.24538 0.71902 0.00000 -0.61674 -0.12154
|
||
|
133 8D 0 -0.01649 -0.00952 0.00000 -0.05227 0.02355
|
||
|
134 8D+1 -0.02619 -0.00505 -0.00919 0.02853 -0.03329
|
||
|
135 8D-1 -0.00505 -0.02036 0.01592 0.01647 0.04314
|
||
|
136 8D+2 0.00071 -0.02510 0.04528 -0.02084 0.00021
|
||
|
137 8D-2 -0.02428 0.00071 -0.02614 -0.03610 -0.00945
|
||
|
138 9D 0 0.10502 0.06063 0.00000 0.46055 -0.23665
|
||
|
139 9D+1 0.35874 0.13105 0.04932 -0.31395 0.30720
|
||
|
140 9D-1 0.13105 0.20742 -0.08542 -0.18126 -0.34498
|
||
|
141 9D+2 0.01982 0.29515 -0.45566 0.14675 0.02956
|
||
|
142 9D-2 0.31804 0.01982 0.26308 0.25417 0.14661
|
||
|
143 10F 0 -0.01902 -0.01098 0.00000 0.00359 0.00124
|
||
|
144 10F+1 0.02091 0.00395 0.00207 -0.01087 -0.00439
|
||
|
145 10F-1 0.00395 0.01635 -0.00359 -0.00627 -0.00599
|
||
|
146 10F+2 0.00722 0.01476 -0.00961 -0.00673 -0.00578
|
||
|
147 10F-2 0.02310 0.00722 0.00555 -0.01165 0.00276
|
||
|
148 10F+3 -0.01205 0.02088 -0.03446 0.00000 0.00904
|
||
|
149 10F-3 0.00757 0.00437 0.00000 -0.01250 0.00768
|
||
|
76 77 78 79 80
|
||
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 2.58744 2.66207 2.70421 2.70421 2.81843
|
||
|
1 1 Si 1S 0.00000 0.00757 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.04654 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.09758 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -4.64738 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 14.93509 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 2.48689 0.00000 0.00000 0.00000
|
||
|
7 7PX -0.14137 0.00000 -0.06830 0.00000 0.00747
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.06830 0.00000
|
||
|
9 7PZ 0.00000 0.13604 0.00000 0.00000 0.00000
|
||
|
10 8PX -0.06056 0.00000 -0.01473 0.00000 0.01544
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.01473 0.00000
|
||
|
12 8PZ 0.00000 0.02678 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.80874 0.00000 0.32592 0.00000 -0.14650
|
||
|
14 9PY 0.00000 0.00000 0.00000 -0.32592 0.00000
|
||
|
15 9PZ 0.00000 -0.71812 0.00000 0.00000 0.00000
|
||
|
16 10PX 2.86310 0.00000 1.57605 0.00000 -0.57677
|
||
|
17 10PY 0.00000 0.00000 0.00000 -1.57605 0.00000
|
||
|
18 10PZ 0.00000 -4.05013 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.11572 0.00000 0.26454 0.00000 -0.15915
|
||
|
20 11PY 0.00000 0.00000 0.00000 -0.26454 0.00000
|
||
|
21 11PZ 0.00000 -0.02804 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 -0.75006 0.00000 0.00000 0.00000
|
||
|
23 12D+1 -0.65031 0.00000 -0.09244 0.00000 0.46622
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.09244 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 1.00467 0.00000
|
||
|
26 12D-2 -0.12235 0.00000 -1.00467 0.00000 0.35533
|
||
|
27 13D 0 0.00000 -2.56915 0.00000 0.00000 0.00000
|
||
|
28 13D+1 -0.94857 0.00000 -0.55589 0.00000 0.59519
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.55589 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.56389 0.00000
|
||
|
31 13D-2 -1.34375 0.00000 -0.56389 0.00000 0.59081
|
||
|
32 14D 0 0.00000 0.78975 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.08516 0.00000 0.15921 0.00000 0.01971
|
||
|
34 14D-1 0.00000 0.00000 0.00000 -0.15921 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.10454 0.00000
|
||
|
36 14D-2 0.34011 0.00000 -0.10454 0.00000 -0.04406
|
||
|
37 15F 0 0.00000 1.20365 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.03208 0.00000 -0.43258 0.00000 -0.28429
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.43258 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 -0.43695 0.00000
|
||
|
41 15F-2 0.63606 0.00000 0.43695 0.00000 -0.41147
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 -1.97743 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.24251 0.00000 0.00000 0.00000
|
||
|
45 16F+1 -0.39839 0.00000 0.04873 0.00000 -0.15073
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.04873 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.06510 0.00000
|
||
|
48 16F-2 0.26558 0.00000 -0.06510 0.00000 -0.08574
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 -0.53640 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.18531 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.53674 0.00000 0.84278 0.00000 -0.06488
|
||
|
53 17G-1 0.00000 0.00000 0.00000 -0.84278 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 -0.23915 0.00000
|
||
|
55 17G-2 -0.33293 0.00000 0.23915 0.00000 -0.30670
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 1.03928 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.07494 0.00000
|
||
|
59 17G-4 -0.24932 0.00000 0.07494 0.00000 0.08473
|
||
|
60 2 H 1S 0.00000 0.01959 0.00000 -0.01465 0.00000
|
||
|
61 2S 0.00000 -0.10402 0.00000 0.22078 0.00000
|
||
|
62 3S 0.00000 -5.57562 0.00000 1.66077 0.00000
|
||
|
63 4S 0.00000 -1.01422 0.00000 0.65018 0.00000
|
||
|
64 5PX -0.06385 0.00000 0.09441 0.00000 -0.05017
|
||
|
65 5PY 0.00000 0.01209 0.00000 0.02960 0.00000
|
||
|
66 5PZ 0.00000 0.03841 0.00000 0.05319 0.00000
|
||
|
67 6PX 0.51509 0.00000 -0.74734 0.00000 0.40499
|
||
|
68 6PY 0.00000 -0.18568 0.00000 -0.21772 0.00000
|
||
|
69 6PZ 0.00000 -0.28242 0.00000 -0.42387 0.00000
|
||
|
70 7PX -0.54329 0.00000 0.79334 0.00000 -0.60007
|
||
|
71 7PY 0.00000 2.67227 0.00000 -0.47877 0.00000
|
||
|
72 7PZ 0.00000 -0.45539 0.00000 0.66678 0.00000
|
||
|
73 8D 0 0.00000 -0.01554 0.00000 0.05416 0.00000
|
||
|
74 8D+1 0.06236 0.00000 -0.01905 0.00000 0.04160
|
||
|
75 8D-1 0.00000 0.00351 0.00000 0.04075 0.00000
|
||
|
76 8D+2 0.00000 -0.04173 0.00000 -0.02663 0.00000
|
||
|
77 8D-2 0.00566 0.00000 0.01161 0.00000 -0.02869
|
||
|
78 9D 0 0.00000 0.21970 0.00000 -0.50947 0.00000
|
||
|
79 9D+1 -0.52234 0.00000 0.13782 0.00000 -0.38541
|
||
|
80 9D-1 0.00000 0.08872 0.00000 -0.38713 0.00000
|
||
|
81 9D+2 0.00000 0.55676 0.00000 0.13472 0.00000
|
||
|
82 9D-2 -0.05509 0.00000 -0.07587 0.00000 0.28621
|
||
|
83 10F 0 0.00000 0.00697 0.00000 -0.00385 0.00000
|
||
|
84 10F+1 -0.00346 0.00000 -0.01243 0.00000 -0.00875
|
||
|
85 10F-1 0.00000 -0.01167 0.00000 0.00329 0.00000
|
||
|
86 10F+2 0.00000 0.01946 0.00000 0.00556 0.00000
|
||
|
87 10F-2 -0.00738 0.00000 0.00085 0.00000 -0.01140
|
||
|
88 10F+3 0.01044 0.00000 0.00685 0.00000 0.00591
|
||
|
89 10F-3 0.00000 -0.01213 0.00000 0.00332 0.00000
|
||
|
90 3 H 1S 0.01164 0.01959 0.01269 0.00732 -0.00721
|
||
|
91 2S -0.20432 -0.10402 -0.19120 -0.11039 0.04576
|
||
|
92 3S -2.27398 -5.57562 -1.43827 -0.83039 0.86246
|
||
|
93 4S -0.61717 -1.01422 -0.56307 -0.32509 0.37094
|
||
|
94 5PX 0.00103 0.01047 0.00140 -0.05370 -0.04467
|
||
|
95 5PY -0.03746 -0.00604 0.05370 -0.06341 -0.00317
|
||
|
96 5PZ 0.04380 0.03841 -0.04607 -0.02660 -0.09726
|
||
|
97 6PX -0.06962 -0.16080 -0.02355 0.41788 0.38595
|
||
|
98 6PY 0.33759 0.09284 -0.41788 0.50608 0.01099
|
||
|
99 6PZ -0.34240 -0.28242 0.36708 0.21194 0.76302
|
||
|
100 7PX 1.15262 2.31425 0.55741 -0.13621 -0.84159
|
||
|
101 7PY -0.97914 -1.33614 0.13621 -0.71470 0.13944
|
||
|
102 7PZ 0.21051 -0.45539 -0.57745 -0.33339 -0.84824
|
||
|
103 8D 0 -0.04078 -0.01554 -0.04690 -0.02708 0.03235
|
||
|
104 8D+1 0.00469 0.00304 -0.03533 -0.00940 -0.02977
|
||
|
105 8D-1 0.03329 -0.00176 0.00940 0.02448 0.04120
|
||
|
106 8D+2 0.00945 0.02087 -0.00650 -0.01537 -0.02880
|
||
|
107 8D-2 -0.01071 -0.03614 0.02288 0.00650 0.02120
|
||
|
108 9D 0 0.40989 0.21970 0.44121 0.25473 -0.31567
|
||
|
109 9D+1 0.00975 0.07683 0.32480 0.10795 0.25614
|
||
|
110 9D-1 -0.30720 -0.04436 -0.10795 -0.20014 -0.37040
|
||
|
111 9D+2 -0.14661 -0.27838 0.02548 0.09058 0.29203
|
||
|
112 9D-2 0.19885 0.48217 -0.12001 -0.02548 -0.21960
|
||
|
113 10F 0 -0.00215 0.00697 0.00333 0.00192 -0.00766
|
||
|
114 10F+1 -0.01106 -0.01011 -0.00558 0.00395 -0.00850
|
||
|
115 10F-1 0.00439 0.00584 -0.00395 0.01014 -0.00015
|
||
|
116 10F+2 -0.00276 -0.00973 0.00278 0.00075 -0.00251
|
||
|
117 10F-2 -0.00259 0.01686 -0.00396 -0.00278 -0.00706
|
||
|
118 10F+3 -0.00522 0.00000 -0.00343 0.00593 -0.00296
|
||
|
119 10F-3 -0.01330 -0.01213 -0.00288 -0.00166 -0.00170
|
||
|
120 4 H 1S -0.01164 0.01959 -0.01269 0.00732 0.00721
|
||
|
121 2S 0.20432 -0.10402 0.19120 -0.11039 -0.04576
|
||
|
122 3S 2.27398 -5.57562 1.43827 -0.83039 -0.86246
|
||
|
123 4S 0.61717 -1.01422 0.56307 -0.32509 -0.37094
|
||
|
124 5PX 0.00103 -0.01047 0.00140 0.05370 -0.04467
|
||
|
125 5PY 0.03746 -0.00604 -0.05370 -0.06341 0.00317
|
||
|
126 5PZ -0.04380 0.03841 0.04607 -0.02660 0.09726
|
||
|
127 6PX -0.06962 0.16080 -0.02355 -0.41788 0.38595
|
||
|
128 6PY -0.33759 0.09284 0.41788 0.50608 -0.01099
|
||
|
129 6PZ 0.34240 -0.28242 -0.36708 0.21194 -0.76302
|
||
|
130 7PX 1.15262 -2.31425 0.55741 0.13621 -0.84159
|
||
|
131 7PY 0.97914 -1.33614 -0.13621 -0.71470 -0.13944
|
||
|
132 7PZ -0.21051 -0.45539 0.57745 -0.33339 0.84824
|
||
|
133 8D 0 0.04078 -0.01554 0.04690 -0.02708 -0.03235
|
||
|
134 8D+1 0.00469 -0.00304 -0.03533 0.00940 -0.02977
|
||
|
135 8D-1 -0.03329 -0.00176 -0.00940 0.02448 -0.04120
|
||
|
136 8D+2 -0.00945 0.02087 0.00650 -0.01537 0.02880
|
||
|
137 8D-2 -0.01071 0.03614 0.02288 -0.00650 0.02120
|
||
|
138 9D 0 -0.40989 0.21970 -0.44121 0.25473 0.31567
|
||
|
139 9D+1 0.00975 -0.07683 0.32480 -0.10795 0.25614
|
||
|
140 9D-1 0.30720 -0.04436 0.10795 -0.20014 0.37040
|
||
|
141 9D+2 0.14661 -0.27838 -0.02548 0.09058 -0.29203
|
||
|
142 9D-2 0.19885 -0.48217 -0.12001 0.02548 -0.21960
|
||
|
143 10F 0 0.00215 0.00697 -0.00333 0.00192 0.00766
|
||
|
144 10F+1 -0.01106 0.01011 -0.00558 -0.00395 -0.00850
|
||
|
145 10F-1 -0.00439 0.00584 0.00395 0.01014 0.00015
|
||
|
146 10F+2 0.00276 -0.00973 -0.00278 0.00075 0.00251
|
||
|
147 10F-2 -0.00259 -0.01686 -0.00396 0.00278 -0.00706
|
||
|
148 10F+3 -0.00522 0.00000 -0.00343 -0.00593 -0.00296
|
||
|
149 10F-3 0.01330 -0.01213 0.00288 -0.00166 0.00170
|
||
|
81 82 83 84 85
|
||
|
(E)--V (A2)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 2.81843 2.86877 2.87248 3.03229 3.03229
|
||
|
1 1 Si 1S 0.00000 0.00000 0.01146 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.02628 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.15401 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.66852 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 3.37012 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 1.31985 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.01808 0.00000
|
||
|
8 7PY 0.00747 0.00000 0.00000 0.00000 0.01808
|
||
|
9 7PZ 0.00000 0.00000 -0.00938 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.13257 0.00000
|
||
|
11 8PY 0.01544 0.00000 0.00000 0.00000 0.13257
|
||
|
12 8PZ 0.00000 0.00000 -0.01158 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 -0.31267 0.00000
|
||
|
14 9PY -0.14650 0.00000 0.00000 0.00000 -0.31267
|
||
|
15 9PZ 0.00000 0.00000 -0.10821 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 -0.92377 0.00000
|
||
|
17 10PY -0.57677 0.00000 0.00000 0.00000 -0.92377
|
||
|
18 10PZ 0.00000 0.00000 -0.20345 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 -0.58810 0.00000
|
||
|
20 11PY -0.15915 0.00000 0.00000 0.00000 -0.58810
|
||
|
21 11PZ 0.00000 0.00000 -0.05376 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -0.70992 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.19008 0.00000
|
||
|
24 12D-1 0.46622 0.00000 0.00000 0.00000 0.19008
|
||
|
25 12D+2 0.35533 0.00000 0.00000 0.00000 1.05782
|
||
|
26 12D-2 0.00000 0.00000 0.00000 1.05782 0.00000
|
||
|
27 13D 0 0.00000 0.00000 -0.64835 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 -0.29528 0.00000
|
||
|
29 13D-1 0.59519 0.00000 0.00000 0.00000 -0.29528
|
||
|
30 13D+2 0.59081 0.00000 0.00000 0.00000 0.86481
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.86481 0.00000
|
||
|
32 14D 0 0.00000 0.00000 -0.10137 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.03884 0.00000
|
||
|
34 14D-1 0.01971 0.00000 0.00000 0.00000 0.03884
|
||
|
35 14D+2 -0.04406 0.00000 0.00000 0.00000 -0.07540
|
||
|
36 14D-2 0.00000 0.00000 0.00000 -0.07540 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.10877 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.13689 0.00000
|
||
|
39 15F-1 -0.28429 0.00000 0.00000 0.00000 0.13689
|
||
|
40 15F+2 -0.41147 0.00000 0.00000 0.00000 -0.57935
|
||
|
41 15F-2 0.00000 0.00000 0.00000 -0.57935 0.00000
|
||
|
42 15F+3 0.00000 0.38154 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 -0.94182 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00385 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 -0.25378 0.00000
|
||
|
46 16F-1 -0.15073 0.00000 0.00000 0.00000 -0.25378
|
||
|
47 16F+2 -0.08574 0.00000 0.00000 0.00000 0.18467
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.18467 0.00000
|
||
|
49 16F+3 0.00000 0.44472 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.01185 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 -0.18582 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.41618 0.00000
|
||
|
53 17G-1 -0.06488 0.00000 0.00000 0.00000 0.41618
|
||
|
54 17G+2 -0.30670 0.00000 0.00000 0.00000 0.39227
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.39227 0.00000
|
||
|
56 17G+3 0.00000 0.54422 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.47273 0.00000 0.00000
|
||
|
58 17G+4 -0.08473 0.00000 0.00000 0.00000 0.02676
|
||
|
59 17G-4 0.00000 0.00000 0.00000 -0.02676 0.00000
|
||
|
60 2 H 1S -0.00832 0.00000 0.00749 0.00000 -0.01102
|
||
|
61 2S 0.05284 0.00000 -0.09829 0.00000 -0.52218
|
||
|
62 3S 0.99588 0.00000 -1.43289 0.00000 1.69801
|
||
|
63 4S 0.42833 0.00000 -0.48057 0.00000 1.18928
|
||
|
64 5PX 0.00000 0.07098 0.00000 -0.06784 0.00000
|
||
|
65 5PY -0.04284 0.00000 -0.02341 0.00000 -0.08444
|
||
|
66 5PZ -0.11231 0.00000 -0.10178 0.00000 0.07530
|
||
|
67 6PX 0.00000 -0.56668 0.00000 0.56747 0.00000
|
||
|
68 6PY 0.37961 0.00000 0.15021 0.00000 0.78445
|
||
|
69 6PZ 0.88106 0.00000 0.80505 0.00000 -0.62561
|
||
|
70 7PX 0.00000 0.71898 0.00000 -1.20826 0.00000
|
||
|
71 7PY -0.92209 0.00000 0.43701 0.00000 -1.27610
|
||
|
72 7PZ -0.97947 0.00000 -1.11140 0.00000 0.75848
|
||
|
73 8D 0 0.03735 0.00000 0.02558 0.00000 -0.02591
|
||
|
74 8D+1 0.00000 -0.05518 0.00000 -0.01641 0.00000
|
||
|
75 8D-1 -0.05356 0.00000 -0.04403 0.00000 0.01916
|
||
|
76 8D+2 0.03782 0.00000 -0.01710 0.00000 0.04564
|
||
|
77 8D-2 0.00000 0.04190 0.00000 -0.06827 0.00000
|
||
|
78 9D 0 -0.36450 0.00000 -0.21765 0.00000 0.24818
|
||
|
79 9D+1 0.00000 0.48702 0.00000 0.16104 0.00000
|
||
|
80 9D-1 0.46999 0.00000 0.42973 0.00000 -0.17237
|
||
|
81 9D+2 -0.38821 0.00000 0.21319 0.00000 -0.40951
|
||
|
82 9D-2 0.00000 -0.39090 0.00000 0.73679 0.00000
|
||
|
83 10F 0 -0.00884 0.00000 -0.00796 0.00000 -0.00212
|
||
|
84 10F+1 0.00000 -0.00935 0.00000 -0.00778 0.00000
|
||
|
85 10F-1 -0.00842 0.00000 -0.01379 0.00000 0.02061
|
||
|
86 10F+2 -0.00561 0.00000 -0.00960 0.00000 0.00150
|
||
|
87 10F-2 0.00000 0.00785 0.00000 0.00428 0.00000
|
||
|
88 10F+3 0.00000 0.01171 0.00000 -0.00465 0.00000
|
||
|
89 10F-3 -0.00197 0.00000 -0.00440 0.00000 -0.00629
|
||
|
90 3 H 1S 0.00416 0.00000 0.00749 -0.00954 0.00551
|
||
|
91 2S -0.02642 0.00000 -0.09829 -0.45222 0.26109
|
||
|
92 3S -0.49794 0.00000 -1.43289 1.47052 -0.84900
|
||
|
93 4S -0.21416 0.00000 -0.48057 1.02995 -0.59464
|
||
|
94 5PX -0.00317 -0.03549 -0.02027 -0.08029 0.00719
|
||
|
95 5PY -0.04833 -0.06147 0.01170 0.00719 -0.07199
|
||
|
96 5PZ 0.05615 0.00000 -0.10178 0.06521 -0.03765
|
||
|
97 6PX 0.01099 0.28334 0.13009 0.73021 -0.09396
|
||
|
98 6PY 0.39864 0.49076 -0.07511 -0.09396 0.62171
|
||
|
99 6PZ -0.44053 0.00000 0.80505 -0.54180 0.31281
|
||
|
100 7PX 0.13944 -0.35949 0.37846 -1.25914 0.02937
|
||
|
101 7PY -0.68058 -0.62265 -0.21851 0.02937 -1.22522
|
||
|
102 7PZ 0.48973 0.00000 -1.11140 0.65686 -0.37924
|
||
|
103 8D 0 -0.01868 0.00000 0.02558 -0.02244 0.01295
|
||
|
104 8D+1 0.04120 0.02759 -0.03813 0.01027 -0.01540
|
||
|
105 8D-1 0.01781 0.04779 0.02201 -0.01540 -0.00752
|
||
|
106 8D+2 -0.01206 -0.03629 0.00855 -0.04933 -0.03979
|
||
|
107 8D-2 -0.02880 -0.02095 -0.01481 0.01717 -0.04933
|
||
|
108 9D 0 0.18225 0.00000 -0.21765 0.21493 -0.12409
|
||
|
109 9D+1 -0.37040 -0.24351 0.37215 -0.08902 0.14437
|
||
|
110 9D-1 -0.17156 -0.42178 -0.21486 0.14437 0.07768
|
||
|
111 9D+2 0.11760 0.33853 -0.10660 0.49636 0.45022
|
||
|
112 9D-2 0.29203 0.19545 0.18463 -0.12293 0.49636
|
||
|
113 10F 0 0.00442 0.00000 -0.00796 -0.00184 0.00106
|
||
|
114 10F+1 -0.00015 0.00467 -0.01194 0.01351 -0.01229
|
||
|
115 10F-1 -0.00867 0.00810 0.00689 -0.01229 -0.00068
|
||
|
116 10F+2 -0.00995 -0.00680 0.00480 0.00120 0.00358
|
||
|
117 10F-2 -0.00251 -0.00393 -0.00831 0.00220 0.00120
|
||
|
118 10F+3 -0.00512 0.01171 0.00000 0.00233 0.00403
|
||
|
119 10F-3 0.00098 0.00000 -0.00440 -0.00545 0.00314
|
||
|
120 4 H 1S 0.00416 0.00000 0.00749 0.00954 0.00551
|
||
|
121 2S -0.02642 0.00000 -0.09829 0.45222 0.26109
|
||
|
122 3S -0.49794 0.00000 -1.43289 -1.47052 -0.84900
|
||
|
123 4S -0.21416 0.00000 -0.48057 -1.02995 -0.59464
|
||
|
124 5PX 0.00317 -0.03549 0.02027 -0.08029 -0.00719
|
||
|
125 5PY -0.04833 0.06147 0.01170 -0.00719 -0.07199
|
||
|
126 5PZ 0.05615 0.00000 -0.10178 -0.06521 -0.03765
|
||
|
127 6PX -0.01099 0.28334 -0.13009 0.73021 0.09396
|
||
|
128 6PY 0.39864 -0.49076 -0.07511 0.09396 0.62171
|
||
|
129 6PZ -0.44053 0.00000 0.80505 0.54180 0.31281
|
||
|
130 7PX -0.13944 -0.35949 -0.37846 -1.25914 -0.02937
|
||
|
131 7PY -0.68058 0.62265 -0.21851 -0.02937 -1.22522
|
||
|
132 7PZ 0.48973 0.00000 -1.11140 -0.65686 -0.37924
|
||
|
133 8D 0 -0.01868 0.00000 0.02558 0.02244 0.01295
|
||
|
134 8D+1 -0.04120 0.02759 0.03813 0.01027 0.01540
|
||
|
135 8D-1 0.01781 -0.04779 0.02201 0.01540 -0.00752
|
||
|
136 8D+2 -0.01206 0.03629 0.00855 0.04933 -0.03979
|
||
|
137 8D-2 0.02880 -0.02095 0.01481 0.01717 0.04933
|
||
|
138 9D 0 0.18225 0.00000 -0.21765 -0.21493 -0.12409
|
||
|
139 9D+1 0.37040 -0.24351 -0.37215 -0.08902 -0.14437
|
||
|
140 9D-1 -0.17156 0.42178 -0.21486 -0.14437 0.07768
|
||
|
141 9D+2 0.11760 -0.33853 -0.10660 -0.49636 0.45022
|
||
|
142 9D-2 -0.29203 0.19545 -0.18463 -0.12293 -0.49636
|
||
|
143 10F 0 0.00442 0.00000 -0.00796 0.00184 0.00106
|
||
|
144 10F+1 0.00015 0.00467 0.01194 0.01351 0.01229
|
||
|
145 10F-1 -0.00867 -0.00810 0.00689 0.01229 -0.00068
|
||
|
146 10F+2 -0.00995 0.00680 0.00480 -0.00120 0.00358
|
||
|
147 10F-2 0.00251 -0.00393 0.00831 0.00220 -0.00120
|
||
|
148 10F+3 0.00512 0.01171 0.00000 0.00233 -0.00403
|
||
|
149 10F-3 0.00098 0.00000 -0.00440 0.00545 0.00314
|
||
|
86 87 88 89 90
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 3.15904 3.15904 3.22232 3.42540 3.42540
|
||
|
1 1 Si 1S 0.00000 0.00000 0.03087 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.10255 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.26817 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.19932 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 1.70168 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 -1.24090 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.03508 0.00000 -0.07289 0.00000
|
||
|
8 7PY -0.03508 0.00000 0.00000 0.00000 -0.07289
|
||
|
9 7PZ 0.00000 0.00000 -0.00324 0.00000 0.00000
|
||
|
10 8PX 0.00000 -0.19029 0.00000 -0.08333 0.00000
|
||
|
11 8PY 0.19029 0.00000 0.00000 0.00000 -0.08333
|
||
|
12 8PZ 0.00000 0.00000 -0.26144 0.00000 0.00000
|
||
|
13 9PX 0.00000 -0.22548 0.00000 0.52805 0.00000
|
||
|
14 9PY 0.22548 0.00000 0.00000 0.00000 0.52805
|
||
|
15 9PZ 0.00000 0.00000 -0.43434 0.00000 0.00000
|
||
|
16 10PX 0.00000 -0.04812 0.00000 -0.45684 0.00000
|
||
|
17 10PY 0.04812 0.00000 0.00000 0.00000 -0.45684
|
||
|
18 10PZ 0.00000 0.00000 -1.61718 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.41281 0.00000 0.20355 0.00000
|
||
|
20 11PY -0.41281 0.00000 0.00000 0.00000 0.20355
|
||
|
21 11PZ 0.00000 0.00000 0.41533 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.21055 0.00000 0.00000
|
||
|
23 12D+1 0.00000 -0.15941 0.00000 -0.06505 0.00000
|
||
|
24 12D-1 0.15941 0.00000 0.00000 0.00000 -0.06505
|
||
|
25 12D+2 -0.04738 0.00000 0.00000 0.00000 0.38185
|
||
|
26 12D-2 0.00000 0.04738 0.00000 0.38185 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.77118 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.27474 0.00000 -0.72193 0.00000
|
||
|
29 13D-1 -0.27474 0.00000 0.00000 0.00000 -0.72193
|
||
|
30 13D+2 0.18684 0.00000 0.00000 0.00000 2.67534
|
||
|
31 13D-2 0.00000 -0.18684 0.00000 2.67534 0.00000
|
||
|
32 14D 0 0.00000 0.00000 -0.39289 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.16014 0.00000 -0.00422 0.00000
|
||
|
34 14D-1 -0.16014 0.00000 0.00000 0.00000 -0.00422
|
||
|
35 14D+2 -0.34048 0.00000 0.00000 0.00000 -0.61758
|
||
|
36 14D-2 0.00000 0.34048 0.00000 -0.61758 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.23628 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.05998 0.00000 0.37262 0.00000
|
||
|
39 15F-1 -0.05998 0.00000 0.00000 0.00000 0.37262
|
||
|
40 15F+2 0.15695 0.00000 0.00000 0.00000 -0.35286
|
||
|
41 15F-2 0.00000 -0.15695 0.00000 -0.35286 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.27840 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.92394 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.36237 0.00000 0.46033 0.00000
|
||
|
46 16F-1 -0.36237 0.00000 0.00000 0.00000 0.46033
|
||
|
47 16F+2 0.19147 0.00000 0.00000 0.00000 -0.32708
|
||
|
48 16F-2 0.00000 -0.19147 0.00000 -0.32708 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 -0.34365 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 -0.84240 0.00000 0.00000
|
||
|
52 17G+1 0.00000 -0.23573 0.00000 -0.05513 0.00000
|
||
|
53 17G-1 0.23573 0.00000 0.00000 0.00000 -0.05513
|
||
|
54 17G+2 -0.24148 0.00000 0.00000 0.00000 -0.66138
|
||
|
55 17G-2 0.00000 0.24148 0.00000 -0.66138 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.85164 0.00000 0.00000
|
||
|
58 17G+4 1.16629 0.00000 0.00000 0.00000 0.36101
|
||
|
59 17G-4 0.00000 1.16629 0.00000 -0.36101 0.00000
|
||
|
60 2 H 1S -0.01157 0.00000 -0.00114 0.00000 0.02510
|
||
|
61 2S -0.76504 0.00000 -0.24460 0.00000 0.44374
|
||
|
62 3S 0.15300 0.00000 -0.57160 0.00000 0.89627
|
||
|
63 4S 0.74569 0.00000 0.44420 0.00000 -0.39112
|
||
|
64 5PX 0.00000 -0.10455 0.00000 0.01133 0.00000
|
||
|
65 5PY -0.13586 0.00000 -0.09377 0.00000 0.07444
|
||
|
66 5PZ 0.05112 0.00000 -0.02176 0.00000 -0.04430
|
||
|
67 6PX 0.00000 0.81217 0.00000 -0.16207 0.00000
|
||
|
68 6PY 1.18916 0.00000 0.75169 0.00000 -0.63052
|
||
|
69 6PZ -0.42050 0.00000 0.15624 0.00000 0.40126
|
||
|
70 7PX 0.00000 -0.16672 0.00000 -1.25173 0.00000
|
||
|
71 7PY -0.90516 0.00000 0.24813 0.00000 0.58008
|
||
|
72 7PZ 0.27799 0.00000 0.67850 0.00000 0.56470
|
||
|
73 8D 0 0.02215 0.00000 -0.04547 0.00000 -0.03059
|
||
|
74 8D+1 0.00000 -0.05048 0.00000 0.03412 0.00000
|
||
|
75 8D-1 0.00232 0.00000 0.04767 0.00000 0.03936
|
||
|
76 8D+2 -0.02147 0.00000 -0.03856 0.00000 -0.05038
|
||
|
77 8D-2 0.00000 0.00913 0.00000 -0.09228 0.00000
|
||
|
78 9D 0 -0.16643 0.00000 0.55252 0.00000 0.39173
|
||
|
79 9D+1 0.00000 0.51040 0.00000 -0.37766 0.00000
|
||
|
80 9D-1 0.01858 0.00000 -0.51786 0.00000 -0.51428
|
||
|
81 9D+2 0.26889 0.00000 0.49320 0.00000 0.48025
|
||
|
82 9D-2 0.00000 -0.19525 0.00000 1.16433 0.00000
|
||
|
83 10F 0 0.00550 0.00000 -0.00624 0.00000 0.00833
|
||
|
84 10F+1 0.00000 -0.01909 0.00000 -0.00561 0.00000
|
||
|
85 10F-1 0.00884 0.00000 -0.01252 0.00000 -0.00036
|
||
|
86 10F+2 -0.01455 0.00000 -0.02003 0.00000 -0.01840
|
||
|
87 10F-2 0.00000 -0.00838 0.00000 0.00973 0.00000
|
||
|
88 10F+3 0.00000 -0.04647 0.00000 -0.00203 0.00000
|
||
|
89 10F-3 0.01401 0.00000 -0.01320 0.00000 0.00758
|
||
|
90 3 H 1S 0.00579 0.01002 -0.00114 0.02174 -0.01255
|
||
|
91 2S 0.38252 0.66255 -0.24460 0.38429 -0.22187
|
||
|
92 3S -0.07650 -0.13250 -0.57160 0.77619 -0.44813
|
||
|
93 4S -0.37285 -0.64579 0.44420 -0.33872 0.19556
|
||
|
94 5PX 0.10410 0.07576 -0.08120 0.05866 -0.02733
|
||
|
95 5PY 0.04445 -0.10410 0.04688 -0.02733 0.02711
|
||
|
96 5PZ -0.02556 -0.04427 -0.02176 -0.03836 0.02215
|
||
|
97 6PX -0.86660 -0.68883 0.65098 -0.51341 0.20284
|
||
|
98 6PY -0.31183 0.86660 -0.37584 0.20284 -0.27918
|
||
|
99 6PZ 0.21025 0.36416 0.15624 0.34750 -0.20063
|
||
|
100 7PX 0.46414 0.63719 0.21488 0.12213 -0.79320
|
||
|
101 7PY -0.10125 -0.46414 -0.12406 -0.79320 -0.79378
|
||
|
102 7PZ -0.13899 -0.24075 0.67850 0.48905 -0.28235
|
||
|
103 8D 0 -0.01108 -0.01919 -0.04547 -0.02649 0.01530
|
||
|
104 8D+1 0.02085 -0.01436 0.04128 0.03805 -0.00227
|
||
|
105 8D-1 0.03844 -0.02085 -0.02383 -0.00227 0.03543
|
||
|
106 8D+2 -0.01222 -0.00534 0.01928 -0.01814 -0.08181
|
||
|
107 8D-2 0.00534 0.01838 -0.03339 -0.06086 -0.01814
|
||
|
108 9D 0 0.08322 0.14413 0.55252 0.33925 -0.19587
|
||
|
109 9D+1 -0.22906 0.11367 -0.44848 -0.48012 0.05916
|
||
|
110 9D-1 -0.37816 0.22906 0.25893 0.05916 -0.41182
|
||
|
111 9D+2 0.21366 0.03189 -0.24660 0.29621 0.99331
|
||
|
112 9D-2 -0.03189 -0.25048 0.42713 0.65127 0.29621
|
||
|
113 10F 0 -0.00275 -0.00476 -0.00624 0.00721 -0.00416
|
||
|
114 10F+1 0.00444 -0.01140 -0.01084 -0.00167 -0.00227
|
||
|
115 10F-1 0.01653 -0.00444 0.00626 -0.00227 -0.00430
|
||
|
116 10F+2 0.00264 -0.00993 0.01001 0.01218 0.00269
|
||
|
117 10F-2 0.00993 0.00882 -0.01735 -0.01137 0.01218
|
||
|
118 10F+3 -0.04024 0.02323 0.00000 0.00101 0.00176
|
||
|
119 10F-3 -0.00700 -0.01213 -0.01320 0.00656 -0.00379
|
||
|
120 4 H 1S 0.00579 -0.01002 -0.00114 -0.02174 -0.01255
|
||
|
121 2S 0.38252 -0.66255 -0.24460 -0.38429 -0.22187
|
||
|
122 3S -0.07650 0.13250 -0.57160 -0.77619 -0.44813
|
||
|
123 4S -0.37285 0.64579 0.44420 0.33872 0.19556
|
||
|
124 5PX -0.10410 0.07576 0.08120 0.05866 0.02733
|
||
|
125 5PY 0.04445 0.10410 0.04688 0.02733 0.02711
|
||
|
126 5PZ -0.02556 0.04427 -0.02176 0.03836 0.02215
|
||
|
127 6PX 0.86660 -0.68883 -0.65098 -0.51341 -0.20284
|
||
|
128 6PY -0.31183 -0.86660 -0.37584 -0.20284 -0.27918
|
||
|
129 6PZ 0.21025 -0.36416 0.15624 -0.34750 -0.20063
|
||
|
130 7PX -0.46414 0.63719 -0.21488 0.12213 0.79320
|
||
|
131 7PY -0.10125 0.46414 -0.12406 0.79320 -0.79378
|
||
|
132 7PZ -0.13899 0.24075 0.67850 -0.48905 -0.28235
|
||
|
133 8D 0 -0.01108 0.01919 -0.04547 0.02649 0.01530
|
||
|
134 8D+1 -0.02085 -0.01436 -0.04128 0.03805 0.00227
|
||
|
135 8D-1 0.03844 0.02085 -0.02383 0.00227 0.03543
|
||
|
136 8D+2 -0.01222 0.00534 0.01928 0.01814 -0.08181
|
||
|
137 8D-2 -0.00534 0.01838 0.03339 -0.06086 0.01814
|
||
|
138 9D 0 0.08322 -0.14413 0.55252 -0.33925 -0.19587
|
||
|
139 9D+1 0.22906 0.11367 0.44848 -0.48012 -0.05916
|
||
|
140 9D-1 -0.37816 -0.22906 0.25893 -0.05916 -0.41182
|
||
|
141 9D+2 0.21366 -0.03189 -0.24660 -0.29621 0.99331
|
||
|
142 9D-2 0.03189 -0.25048 -0.42713 0.65127 -0.29621
|
||
|
143 10F 0 -0.00275 0.00476 -0.00624 -0.00721 -0.00416
|
||
|
144 10F+1 -0.00444 -0.01140 0.01084 -0.00167 0.00227
|
||
|
145 10F-1 0.01653 0.00444 0.00626 0.00227 -0.00430
|
||
|
146 10F+2 0.00264 0.00993 0.01001 -0.01218 0.00269
|
||
|
147 10F-2 -0.00993 0.00882 0.01735 -0.01137 -0.01218
|
||
|
148 10F+3 0.04024 0.02323 0.00000 0.00101 -0.00176
|
||
|
149 10F-3 -0.00700 0.01213 -0.01320 -0.00656 -0.00379
|
||
|
91 92 93 94 95
|
||
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
||
|
Eigenvalues -- 3.58496 3.59091 3.59091 3.69130 3.75534
|
||
|
1 1 Si 1S 0.04137 0.00000 0.00000 0.05668 0.00000
|
||
|
2 2S 0.09409 0.00000 0.00000 -0.20728 0.00000
|
||
|
3 3S 0.63956 0.00000 0.00000 0.53076 0.00000
|
||
|
4 4S 2.76709 0.00000 0.00000 -3.60396 0.00000
|
||
|
5 5S 0.01459 0.00000 0.00000 17.77265 0.00000
|
||
|
6 6S 1.78788 0.00000 0.00000 0.04491 0.00000
|
||
|
7 7PX 0.00000 -0.14251 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 -0.14251 0.00000 0.20222
|
||
|
9 7PZ 0.13735 0.00000 0.00000 0.07782 0.00000
|
||
|
10 8PX 0.00000 -0.01169 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 -0.01169 0.00000 -0.03137
|
||
|
12 8PZ 0.14958 0.00000 0.00000 -0.08973 0.00000
|
||
|
13 9PX 0.00000 1.47379 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 1.47379 0.00000 -2.30946
|
||
|
15 9PZ -0.85186 0.00000 0.00000 -1.22561 0.00000
|
||
|
16 10PX 0.00000 0.43626 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.43626 0.00000 -3.28575
|
||
|
18 10PZ -0.39325 0.00000 0.00000 -2.94159 0.00000
|
||
|
19 11PX 0.00000 0.06921 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.06921 0.00000 -0.17114
|
||
|
21 11PZ -0.27100 0.00000 0.00000 0.21354 0.00000
|
||
|
22 12D 0 -0.05506 0.00000 0.00000 -0.75944 0.00000
|
||
|
23 12D+1 0.00000 0.09405 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.09405 0.00000 0.54475
|
||
|
25 12D+2 0.00000 0.00000 0.16134 0.00000 0.73717
|
||
|
26 12D-2 0.00000 0.16134 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.79224 0.00000 0.00000 -3.61016 0.00000
|
||
|
28 13D+1 0.00000 1.27085 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 1.27085 0.00000 1.61713
|
||
|
30 13D+2 0.00000 0.00000 0.20686 0.00000 2.36630
|
||
|
31 13D-2 0.00000 0.20686 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.48758 0.00000 0.00000 0.12871 0.00000
|
||
|
33 14D+1 0.00000 -0.58928 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.58928 0.00000 0.21678
|
||
|
35 14D+2 0.00000 0.00000 -0.59393 0.00000 0.38018
|
||
|
36 14D-2 0.00000 -0.59393 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.15833 0.00000 0.00000 0.59808 0.00000
|
||
|
38 15F+1 0.00000 -0.35709 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -0.35709 0.00000 -0.19702
|
||
|
40 15F+2 0.00000 0.00000 -0.82358 0.00000 -0.60257
|
||
|
41 15F-2 0.00000 -0.82358 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.76259 0.00000 0.00000 -1.54325 0.00000
|
||
|
44 16F 0 -0.22943 0.00000 0.00000 0.52821 0.00000
|
||
|
45 16F+1 0.00000 -0.74941 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 -0.74941 0.00000 -0.26857
|
||
|
47 16F+2 0.00000 0.00000 -0.59524 0.00000 -0.93576
|
||
|
48 16F-2 0.00000 -0.59524 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.66087 0.00000 0.00000 -1.74623 0.00000
|
||
|
51 17G 0 -0.25255 0.00000 0.00000 0.63941 0.00000
|
||
|
52 17G+1 0.00000 -0.37849 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 -0.37849 0.00000 0.03313
|
||
|
54 17G+2 0.00000 0.00000 0.75778 0.00000 0.36246
|
||
|
55 17G-2 0.00000 0.75778 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 -0.80394 0.00000 0.00000 0.03409 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.17285 0.00000 0.79850
|
||
|
59 17G-4 0.00000 -0.17285 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.02379 0.00000 0.00967 -0.02133 0.03907
|
||
|
61 2S 1.16305 0.00000 0.69256 0.52828 -1.06332
|
||
|
62 3S -1.01038 0.00000 -0.87961 -7.10615 5.69258
|
||
|
63 4S -0.81538 0.00000 -0.31350 -0.13984 0.65240
|
||
|
64 5PX 0.00000 0.00187 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.11863 0.00000 0.05362 -0.08748 0.04280
|
||
|
66 5PZ -0.02406 0.00000 0.04379 0.05823 0.02749
|
||
|
67 6PX 0.00000 -0.02716 0.00000 0.00000 0.00000
|
||
|
68 6PY -0.90970 0.00000 -0.46068 0.72095 -0.49445
|
||
|
69 6PZ 0.20294 0.00000 -0.44193 -0.54064 -0.23841
|
||
|
70 7PX 0.00000 -0.48565 0.00000 0.00000 0.00000
|
||
|
71 7PY 1.58789 0.00000 0.86282 2.84025 -2.94060
|
||
|
72 7PZ -0.11945 0.00000 -1.31596 -1.39759 0.38006
|
||
|
73 8D 0 -0.03889 0.00000 0.02216 -0.00237 0.07777
|
||
|
74 8D+1 0.00000 -0.01087 0.00000 0.00000 0.00000
|
||
|
75 8D-1 -0.01705 0.00000 -0.12114 -0.07839 0.01181
|
||
|
76 8D+2 -0.04557 0.00000 -0.03354 -0.04852 0.10272
|
||
|
77 8D-2 0.00000 -0.03486 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.44389 0.00000 -0.26945 0.08864 -0.83322
|
||
|
79 9D+1 0.00000 0.10351 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.13326 0.00000 1.34108 1.03936 -0.15250
|
||
|
81 9D+2 0.46799 0.00000 0.29659 0.69329 -1.19717
|
||
|
82 9D-2 0.00000 0.38087 0.00000 0.00000 0.00000
|
||
|
83 10F 0 -0.00140 0.00000 -0.00556 0.00779 0.03556
|
||
|
84 10F+1 0.00000 -0.00075 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.02554 0.00000 0.01997 -0.00848 -0.00782
|
||
|
86 10F+2 -0.01612 0.00000 -0.02726 0.00807 -0.00843
|
||
|
87 10F-2 0.00000 0.01913 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 -0.01705 0.00000 0.00000 0.00000
|
||
|
89 10F-3 -0.00058 0.00000 0.01459 -0.00326 -0.02976
|
||
|
90 3 H 1S 0.02379 0.00837 -0.00483 -0.02133 -0.01954
|
||
|
91 2S 1.16305 0.59978 -0.34628 0.52828 0.53166
|
||
|
92 3S -1.01038 -0.76177 0.43981 -7.10615 -2.84629
|
||
|
93 4S -0.81538 -0.27150 0.15675 -0.13984 -0.32620
|
||
|
94 5PX 0.10274 0.04068 -0.02241 -0.07576 0.00254
|
||
|
95 5PY -0.05932 -0.02241 0.01481 0.04374 0.04720
|
||
|
96 5PZ -0.02406 0.03792 -0.02189 0.05823 -0.01375
|
||
|
97 6PX -0.78782 -0.35230 0.18772 0.62436 0.01144
|
||
|
98 6PY 0.45485 0.18772 -0.13554 -0.36048 -0.47463
|
||
|
99 6PZ 0.20294 -0.38272 0.22096 -0.54064 0.11920
|
||
|
100 7PX 1.37515 0.52570 -0.58390 2.45973 1.08912
|
||
|
101 7PY -0.79394 -0.58390 -0.14853 -1.42013 -1.05420
|
||
|
102 7PZ -0.11945 -1.13966 0.65798 -1.39759 -0.19003
|
||
|
103 8D 0 -0.03889 0.01919 -0.01108 -0.00237 -0.03888
|
||
|
104 8D+1 -0.01477 -0.09357 0.04775 -0.06788 0.00331
|
||
|
105 8D-1 0.00853 0.04775 -0.03844 0.03919 0.01755
|
||
|
106 8D+2 0.02278 -0.00057 -0.03453 0.02426 -0.01531
|
||
|
107 8D-2 -0.03946 -0.03387 -0.00057 -0.04202 -0.06815
|
||
|
108 9D 0 0.44389 -0.23335 0.13473 0.08864 0.41661
|
||
|
109 9D+1 0.11540 1.03169 -0.53588 0.90011 -0.04521
|
||
|
110 9D-1 -0.06663 -0.53588 0.41290 -0.51968 -0.23080
|
||
|
111 9D+2 -0.23399 0.03649 0.35980 -0.34665 0.16112
|
||
|
112 9D-2 0.40529 0.31766 0.03649 0.60041 0.78421
|
||
|
113 10F 0 -0.00140 -0.00481 0.00278 0.00779 -0.01778
|
||
|
114 10F+1 0.02212 0.01479 -0.00897 -0.00735 0.00819
|
||
|
115 10F-1 -0.01277 -0.00897 0.00443 0.00424 0.00636
|
||
|
116 10F+2 0.00806 0.02009 0.00753 -0.00403 -0.00012
|
||
|
117 10F-2 -0.01396 -0.01567 0.02009 0.00698 0.00480
|
||
|
118 10F+3 0.00000 0.00853 0.01477 0.00000 0.00155
|
||
|
119 10F-3 -0.00058 0.01263 -0.00729 -0.00326 0.01488
|
||
|
120 4 H 1S 0.02379 -0.00837 -0.00483 -0.02133 -0.01954
|
||
|
121 2S 1.16305 -0.59978 -0.34628 0.52828 0.53166
|
||
|
122 3S -1.01038 0.76177 0.43981 -7.10615 -2.84629
|
||
|
123 4S -0.81538 0.27150 0.15675 -0.13984 -0.32620
|
||
|
124 5PX -0.10274 0.04068 0.02241 0.07576 -0.00254
|
||
|
125 5PY -0.05932 0.02241 0.01481 0.04374 0.04720
|
||
|
126 5PZ -0.02406 -0.03792 -0.02189 0.05823 -0.01375
|
||
|
127 6PX 0.78782 -0.35230 -0.18772 -0.62436 -0.01144
|
||
|
128 6PY 0.45485 -0.18772 -0.13554 -0.36048 -0.47463
|
||
|
129 6PZ 0.20294 0.38272 0.22096 -0.54064 0.11920
|
||
|
130 7PX -1.37515 0.52570 0.58390 -2.45973 -1.08912
|
||
|
131 7PY -0.79394 0.58390 -0.14853 -1.42013 -1.05420
|
||
|
132 7PZ -0.11945 1.13966 0.65798 -1.39759 -0.19003
|
||
|
133 8D 0 -0.03889 -0.01919 -0.01108 -0.00237 -0.03888
|
||
|
134 8D+1 0.01477 -0.09357 -0.04775 0.06788 -0.00331
|
||
|
135 8D-1 0.00853 -0.04775 -0.03844 0.03919 0.01755
|
||
|
136 8D+2 0.02278 0.00057 -0.03453 0.02426 -0.01531
|
||
|
137 8D-2 0.03946 -0.03387 0.00057 0.04202 0.06815
|
||
|
138 9D 0 0.44389 0.23335 0.13473 0.08864 0.41661
|
||
|
139 9D+1 -0.11540 1.03169 0.53588 -0.90011 0.04521
|
||
|
140 9D-1 -0.06663 0.53588 0.41290 -0.51968 -0.23080
|
||
|
141 9D+2 -0.23399 -0.03649 0.35980 -0.34665 0.16112
|
||
|
142 9D-2 -0.40529 0.31766 -0.03649 -0.60041 -0.78421
|
||
|
143 10F 0 -0.00140 0.00481 0.00278 0.00779 -0.01778
|
||
|
144 10F+1 -0.02212 0.01479 0.00897 0.00735 -0.00819
|
||
|
145 10F-1 -0.01277 0.00897 0.00443 0.00424 0.00636
|
||
|
146 10F+2 0.00806 -0.02009 0.00753 -0.00403 -0.00012
|
||
|
147 10F-2 0.01396 -0.01567 -0.02009 -0.00698 -0.00480
|
||
|
148 10F+3 0.00000 0.00853 -0.01477 0.00000 -0.00155
|
||
|
149 10F-3 -0.00058 -0.01263 -0.00729 -0.00326 0.01488
|
||
|
96 97 98 99 100
|
||
|
(E)--V (A2)--V (A1)--V (A2)--V (E)--V
|
||
|
Eigenvalues -- 3.75534 3.84831 5.94056 6.07660 6.10198
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.02095 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.49308 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.45889 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -5.10027 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 16.09384 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.71758 0.00000 0.00000
|
||
|
7 7PX 0.20222 0.00000 0.00000 0.00000 0.11550
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 1.85482 0.00000 0.00000
|
||
|
10 8PX -0.03137 0.00000 0.00000 0.00000 0.11379
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 2.28602 0.00000 0.00000
|
||
|
13 9PX -2.30946 0.00000 0.00000 0.00000 -0.36864
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 -3.20848 0.00000 0.00000
|
||
|
16 10PX -3.28575 0.00000 0.00000 0.00000 -0.68577
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 -2.44337 0.00000 0.00000
|
||
|
19 11PX -0.17114 0.00000 0.00000 0.00000 -0.09835
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 -0.13950 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -0.84919 0.00000 0.00000
|
||
|
23 12D+1 0.54475 0.00000 0.00000 0.00000 0.10991
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.73717 0.00000 0.00000 0.00000 0.20537
|
||
|
27 13D 0 0.00000 0.00000 -2.31100 0.00000 0.00000
|
||
|
28 13D+1 1.61713 0.00000 0.00000 0.00000 0.18307
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 2.36630 0.00000 0.00000 0.00000 0.33528
|
||
|
32 14D 0 0.00000 0.00000 0.13237 0.00000 0.00000
|
||
|
33 14D+1 0.21678 0.00000 0.00000 0.00000 0.00501
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.38018 0.00000 0.00000 0.00000 0.01203
|
||
|
37 15F 0 0.00000 0.00000 0.96185 0.00000 0.00000
|
||
|
38 15F+1 -0.19702 0.00000 0.00000 0.00000 0.08678
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 -0.60257 0.00000 0.00000 0.00000 -0.11594
|
||
|
42 15F+3 0.00000 1.31016 0.00000 0.14807 0.00000
|
||
|
43 15F-3 0.00000 0.00000 -1.60713 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.55883 0.00000 0.00000
|
||
|
45 16F+1 -0.26857 0.00000 0.00000 0.00000 -0.01618
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 -0.93576 0.00000 0.00000 0.00000 0.02913
|
||
|
49 16F+3 0.00000 1.47140 0.00000 0.00466 0.00000
|
||
|
50 16F-3 0.00000 0.00000 -0.94673 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.01676 0.00000 0.00000
|
||
|
52 17G+1 0.03313 0.00000 0.00000 0.00000 0.00954
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.36246 0.00000 0.00000 0.00000 0.04882
|
||
|
56 17G+3 0.00000 -1.31999 0.00000 -0.04312 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.61002 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 -0.79850 0.00000 0.00000 0.00000 -0.01716
|
||
|
60 2 H 1S 0.00000 0.00000 -0.06008 0.00000 0.00000
|
||
|
61 2S 0.00000 0.00000 0.23226 0.00000 0.00000
|
||
|
62 3S 0.00000 0.00000 -5.96128 0.00000 0.00000
|
||
|
63 4S 0.00000 0.00000 -0.38810 0.00000 0.00000
|
||
|
64 5PX 0.04866 -0.06231 0.00000 0.00110 -0.00754
|
||
|
65 5PY 0.00000 0.00000 -0.01216 0.00000 0.00000
|
||
|
66 5PZ 0.00000 0.00000 0.01396 0.00000 0.00000
|
||
|
67 6PX -0.46803 0.65019 0.00000 0.00024 -0.00532
|
||
|
68 6PY 0.00000 0.00000 0.50002 0.00000 0.00000
|
||
|
69 6PZ 0.00000 0.00000 -0.11035 0.00000 0.00000
|
||
|
70 7PX -0.42540 0.95799 0.00000 0.09331 -0.02735
|
||
|
71 7PY 0.00000 0.00000 2.39736 0.00000 0.00000
|
||
|
72 7PZ 0.00000 0.00000 -0.76396 0.00000 0.00000
|
||
|
73 8D 0 0.00000 0.00000 -0.00999 0.00000 0.00000
|
||
|
74 8D+1 0.01946 -0.01487 0.00000 0.00460 -0.00083
|
||
|
75 8D-1 0.00000 0.00000 0.01698 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 -0.01567 0.00000 0.00000
|
||
|
77 8D-2 -0.05466 0.09930 0.00000 -0.00456 -0.00272
|
||
|
78 9D 0 0.00000 0.00000 0.24728 0.00000 0.00000
|
||
|
79 9D+1 -0.25690 0.25000 0.00000 0.01519 0.00590
|
||
|
80 9D-1 0.00000 0.00000 0.19697 0.00000 0.00000
|
||
|
81 9D+2 0.00000 0.00000 0.47056 0.00000 0.00000
|
||
|
82 9D-2 0.61388 -1.00985 0.00000 -0.02812 0.01307
|
||
|
83 10F 0 0.00000 0.00000 0.16271 0.00000 0.00000
|
||
|
84 10F+1 0.01109 0.01262 0.00000 0.42421 -0.63548
|
||
|
85 10F-1 0.00000 0.00000 0.14290 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.14757 0.00000 0.00000
|
||
|
87 10F-2 0.00265 0.00414 0.00000 0.31188 -0.08535
|
||
|
88 10F+3 -0.00179 0.02184 0.00000 -0.23804 0.09313
|
||
|
89 10F-3 0.00000 0.00000 0.06587 0.00000 0.00000
|
||
|
90 3 H 1S 0.03384 0.00000 -0.06008 0.00000 -0.01188
|
||
|
91 2S -0.92086 0.00000 0.23226 0.00000 -0.08577
|
||
|
92 3S 4.92992 0.00000 -5.96128 0.00000 0.76483
|
||
|
93 4S 0.56500 0.00000 -0.38810 0.00000 0.19044
|
||
|
94 5PX 0.04426 0.03116 -0.01053 -0.00055 -0.02733
|
||
|
95 5PY 0.00254 0.05397 0.00608 -0.00095 0.01143
|
||
|
96 5PZ 0.02381 0.00000 0.01396 0.00000 0.00129
|
||
|
97 6PX -0.48784 -0.32510 0.43303 -0.00012 0.00141
|
||
|
98 6PY 0.01144 -0.56308 -0.25001 -0.00021 -0.00389
|
||
|
99 6PZ -0.20647 0.00000 -0.11035 0.00000 -0.02138
|
||
|
100 7PX -2.31180 -0.47900 2.07617 -0.04666 -0.30996
|
||
|
101 7PY 1.08912 -0.82964 -1.19868 -0.08081 0.16316
|
||
|
102 7PZ 0.32914 0.00000 -0.76396 0.00000 0.14305
|
||
|
103 8D 0 0.06735 0.00000 -0.00999 0.00000 0.00542
|
||
|
104 8D+1 0.01372 0.00743 0.01471 -0.00230 -0.01559
|
||
|
105 8D-1 0.00331 0.01288 -0.00849 -0.00398 0.00852
|
||
|
106 8D+2 -0.06815 -0.08599 0.00784 0.00395 0.00568
|
||
|
107 8D-2 0.06338 -0.04965 -0.01357 0.00228 -0.01256
|
||
|
108 9D 0 -0.72159 0.00000 0.24728 0.00000 -0.02912
|
||
|
109 9D+1 -0.17860 -0.12500 0.17058 -0.00760 -0.03656
|
||
|
110 9D-1 -0.04521 -0.21650 -0.09848 -0.01316 0.02452
|
||
|
111 9D+2 0.78421 0.87456 -0.23528 0.02435 0.03983
|
||
|
112 9D-2 -0.74441 0.50493 0.40752 0.01406 -0.05592
|
||
|
113 10F 0 0.03079 0.00000 0.16271 0.00000 -0.13138
|
||
|
114 10F+1 -0.00309 -0.00631 0.12376 -0.21210 -0.37747
|
||
|
115 10F-1 0.00819 -0.01093 -0.07145 -0.36737 -0.14896
|
||
|
116 10F+2 0.00480 -0.00358 -0.07379 -0.27010 -0.12030
|
||
|
117 10F-2 -0.00566 -0.00207 0.12780 -0.15594 0.12302
|
||
|
118 10F+3 0.00089 0.02184 0.00000 -0.23804 -0.04657
|
||
|
119 10F-3 -0.02577 0.00000 0.06587 0.00000 0.27899
|
||
|
120 4 H 1S -0.03384 0.00000 -0.06008 0.00000 0.01188
|
||
|
121 2S 0.92086 0.00000 0.23226 0.00000 0.08577
|
||
|
122 3S -4.92992 0.00000 -5.96128 0.00000 -0.76483
|
||
|
123 4S -0.56500 0.00000 -0.38810 0.00000 -0.19044
|
||
|
124 5PX 0.04426 0.03116 0.01053 -0.00055 -0.02733
|
||
|
125 5PY -0.00254 -0.05397 0.00608 0.00095 -0.01143
|
||
|
126 5PZ -0.02381 0.00000 0.01396 0.00000 -0.00129
|
||
|
127 6PX -0.48784 -0.32510 -0.43303 -0.00012 0.00141
|
||
|
128 6PY -0.01144 0.56308 -0.25001 0.00021 0.00389
|
||
|
129 6PZ 0.20647 0.00000 -0.11035 0.00000 0.02138
|
||
|
130 7PX -2.31180 -0.47900 -2.07617 -0.04666 -0.30996
|
||
|
131 7PY -1.08912 0.82964 -1.19868 0.08081 -0.16316
|
||
|
132 7PZ -0.32914 0.00000 -0.76396 0.00000 -0.14305
|
||
|
133 8D 0 -0.06735 0.00000 -0.00999 0.00000 -0.00542
|
||
|
134 8D+1 0.01372 0.00743 -0.01471 -0.00230 -0.01559
|
||
|
135 8D-1 -0.00331 -0.01288 -0.00849 0.00398 -0.00852
|
||
|
136 8D+2 0.06815 0.08599 0.00784 -0.00395 -0.00568
|
||
|
137 8D-2 0.06338 -0.04965 0.01357 0.00228 -0.01256
|
||
|
138 9D 0 0.72159 0.00000 0.24728 0.00000 0.02912
|
||
|
139 9D+1 -0.17860 -0.12500 -0.17058 -0.00760 -0.03656
|
||
|
140 9D-1 0.04521 0.21650 -0.09848 0.01316 -0.02452
|
||
|
141 9D+2 -0.78421 -0.87456 -0.23528 -0.02435 -0.03983
|
||
|
142 9D-2 -0.74441 0.50493 -0.40752 0.01406 -0.05592
|
||
|
143 10F 0 -0.03079 0.00000 0.16271 0.00000 0.13138
|
||
|
144 10F+1 -0.00309 -0.00631 -0.12376 -0.21210 -0.37747
|
||
|
145 10F-1 -0.00819 0.01093 -0.07145 0.36737 0.14896
|
||
|
146 10F+2 -0.00480 0.00358 -0.07379 0.27010 0.12030
|
||
|
147 10F-2 -0.00566 -0.00207 -0.12780 -0.15594 0.12302
|
||
|
148 10F+3 0.00089 0.02184 0.00000 -0.23804 -0.04657
|
||
|
149 10F-3 0.02577 0.00000 0.06587 0.00000 -0.27899
|
||
|
101 102 103 104 105
|
||
|
(E)--V (E)--V (E)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 6.10198 6.12430 6.12430 6.20970 6.34788
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00376 -0.01214
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.01684 -0.08509
|
||
|
3 3S 0.00000 0.00000 0.00000 0.04489 -0.18829
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.19713 -1.05094
|
||
|
5 5S 0.00000 0.00000 0.00000 1.39810 2.13056
|
||
|
6 6S 0.00000 0.00000 0.00000 0.42516 -0.04582
|
||
|
7 7PX 0.00000 0.04033 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.11550 0.00000 0.04033 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00587 0.36684
|
||
|
10 8PX 0.00000 0.02706 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.11379 0.00000 0.02706 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.00086 0.45933
|
||
|
13 9PX 0.00000 -0.19056 0.00000 0.00000 0.00000
|
||
|
14 9PY -0.36864 0.00000 -0.19056 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 -0.08109 -0.52886
|
||
|
16 10PX 0.00000 -0.59835 0.00000 0.00000 0.00000
|
||
|
17 10PY -0.68577 0.00000 -0.59835 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 -0.44959 -0.27340
|
||
|
19 11PX 0.00000 -0.15766 0.00000 0.00000 0.00000
|
||
|
20 11PY -0.09835 0.00000 -0.15766 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.01826 -0.02785
|
||
|
22 12D 0 0.00000 0.00000 0.00000 -0.10042 -0.15384
|
||
|
23 12D+1 0.00000 0.18704 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.10991 0.00000 0.18704 0.00000 0.00000
|
||
|
25 12D+2 0.20537 0.00000 0.30695 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.30695 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 -0.13866 -0.10559
|
||
|
28 13D+1 0.00000 0.13768 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.18307 0.00000 0.13768 0.00000 0.00000
|
||
|
30 13D+2 0.33528 0.00000 0.31423 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.31423 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 -0.05528 0.05828
|
||
|
33 14D+1 0.00000 0.02069 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00501 0.00000 0.02069 0.00000 0.00000
|
||
|
35 14D+2 0.01203 0.00000 -0.05433 0.00000 0.00000
|
||
|
36 14D-2 0.00000 -0.05433 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.13595 0.18553
|
||
|
38 15F+1 0.00000 -0.02326 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.08678 0.00000 -0.02326 0.00000 0.00000
|
||
|
40 15F+2 -0.11594 0.00000 -0.24239 0.00000 0.00000
|
||
|
41 15F-2 0.00000 -0.24239 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 -0.09333 -0.26107
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.04622 -0.10109
|
||
|
45 16F+1 0.00000 0.03392 0.00000 0.00000 0.00000
|
||
|
46 16F-1 -0.01618 0.00000 0.03392 0.00000 0.00000
|
||
|
47 16F+2 0.02913 0.00000 -0.02611 0.00000 0.00000
|
||
|
48 16F-2 0.00000 -0.02611 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 -0.06079 -0.25386
|
||
|
51 17G 0 0.00000 0.00000 0.00000 -0.12125 -0.12255
|
||
|
52 17G+1 0.00000 0.04400 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00954 0.00000 0.04400 0.00000 0.00000
|
||
|
54 17G+2 0.04882 0.00000 -0.01606 0.00000 0.00000
|
||
|
55 17G-2 0.00000 -0.01606 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 -0.12094 0.13325
|
||
|
58 17G+4 0.01716 0.00000 0.06776 0.00000 0.00000
|
||
|
59 17G-4 0.00000 -0.06776 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.01372 0.00000 -0.00627 0.03076 -0.03277
|
||
|
61 2S -0.09904 0.00000 -0.08579 0.09826 -0.00696
|
||
|
62 3S 0.88315 0.00000 0.80760 -0.64891 -0.68762
|
||
|
63 4S 0.21990 0.00000 0.28095 -0.16342 0.00609
|
||
|
64 5PX 0.00000 -0.00999 0.00000 0.00000 0.00000
|
||
|
65 5PY -0.03393 0.00000 -0.02605 0.03340 -0.02828
|
||
|
66 5PZ 0.00149 0.00000 0.00703 -0.00801 0.01577
|
||
|
67 6PX 0.00000 -0.01425 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00365 0.00000 0.01079 -0.04825 0.11854
|
||
|
69 6PZ -0.02469 0.00000 0.00807 0.01469 -0.01772
|
||
|
70 7PX 0.00000 -0.13643 0.00000 0.00000 0.00000
|
||
|
71 7PY -0.40416 0.00000 -0.34412 0.36301 0.18771
|
||
|
72 7PZ 0.16518 0.00000 0.01090 -0.06925 -0.02100
|
||
|
73 8D 0 0.00626 0.00000 -0.00522 0.01148 -0.04270
|
||
|
74 8D+1 0.00000 0.01004 0.00000 0.00000 0.00000
|
||
|
75 8D-1 -0.02051 0.00000 0.00118 0.01309 -0.03523
|
||
|
76 8D+2 -0.01584 0.00000 -0.01384 0.00809 0.00290
|
||
|
77 8D-2 0.00000 -0.00526 0.00000 0.00000 0.00000
|
||
|
78 9D 0 -0.03362 0.00000 -0.02786 0.03959 -0.00690
|
||
|
79 9D+1 0.00000 -0.00993 0.00000 0.00000 0.00000
|
||
|
80 9D-1 -0.05072 0.00000 -0.01437 0.02664 -0.03872
|
||
|
81 9D+2 -0.07891 0.00000 -0.05690 0.05568 0.06051
|
||
|
82 9D-2 0.00000 0.05635 0.00000 0.00000 0.00000
|
||
|
83 10F 0 -0.15170 0.00000 -0.55857 -0.32158 -0.40278
|
||
|
84 10F+1 0.00000 0.33839 0.00000 0.00000 0.00000
|
||
|
85 10F-1 -0.29147 0.00000 -0.11216 -0.15117 0.31305
|
||
|
86 10F+2 0.19248 0.00000 0.40199 0.44428 -0.10348
|
||
|
87 10F-2 0.00000 0.03154 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 -0.22732 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.32215 0.00000 0.13145 0.12885 -0.26436
|
||
|
90 3 H 1S 0.00686 -0.00543 0.00314 0.03076 -0.03277
|
||
|
91 2S 0.04952 -0.07430 0.04290 0.09826 -0.00696
|
||
|
92 3S -0.44157 0.69940 -0.40380 -0.64891 -0.68762
|
||
|
93 4S -0.10995 0.24331 -0.14047 -0.16342 0.00609
|
||
|
94 5PX 0.01143 -0.02203 0.00695 0.02893 -0.02449
|
||
|
95 5PY -0.01414 0.00695 -0.01400 -0.01670 0.01414
|
||
|
96 5PZ -0.00074 0.00609 -0.00351 -0.00801 0.01577
|
||
|
97 6PX -0.00389 0.00453 -0.01084 -0.04179 0.10266
|
||
|
98 6PY -0.00308 -0.01084 -0.00799 0.02412 -0.05927
|
||
|
99 6PZ 0.01234 0.00699 -0.00404 0.01469 -0.01772
|
||
|
100 7PX 0.16316 -0.29220 0.08993 0.31437 0.16256
|
||
|
101 7PY -0.12155 0.08993 -0.18835 -0.18150 -0.09385
|
||
|
102 7PZ -0.08259 0.00944 -0.00545 -0.06925 -0.02100
|
||
|
103 8D 0 -0.00313 -0.00452 0.00261 0.01148 -0.04270
|
||
|
104 8D+1 0.00852 0.00340 0.00383 0.01133 -0.03051
|
||
|
105 8D-1 -0.00575 0.00383 0.00782 -0.00654 0.01762
|
||
|
106 8D+2 -0.00600 0.00372 -0.00740 -0.00405 -0.00145
|
||
|
107 8D-2 0.00568 -0.01169 0.00372 0.00701 0.00251
|
||
|
108 9D 0 0.01681 -0.02412 0.01393 0.03959 -0.00690
|
||
|
109 9D+1 0.02452 -0.01326 0.00192 0.02307 -0.03353
|
||
|
110 9D-1 -0.00825 0.00192 -0.01104 -0.01332 0.01936
|
||
|
111 9D+2 -0.00993 0.04904 0.02804 -0.02784 -0.03025
|
||
|
112 9D-2 0.03983 -0.02859 0.04904 0.04822 0.05240
|
||
|
113 10F 0 0.07585 -0.48373 0.27928 -0.32158 -0.40278
|
||
|
114 10F+1 -0.14896 0.00048 0.19510 -0.13091 0.27111
|
||
|
115 10F-1 -0.54947 0.19510 0.22576 0.07558 -0.15652
|
||
|
116 10F+2 -0.01589 -0.16041 0.12415 -0.22214 0.05174
|
||
|
117 10F-2 -0.12030 0.30938 -0.16041 0.38475 -0.08962
|
||
|
118 10F+3 -0.08065 0.11366 0.19687 0.00000 0.00000
|
||
|
119 10F-3 -0.16107 0.11384 -0.06573 0.12885 -0.26436
|
||
|
120 4 H 1S 0.00686 0.00543 0.00314 0.03076 -0.03277
|
||
|
121 2S 0.04952 0.07430 0.04290 0.09826 -0.00696
|
||
|
122 3S -0.44157 -0.69940 -0.40380 -0.64891 -0.68762
|
||
|
123 4S -0.10995 -0.24331 -0.14047 -0.16342 0.00609
|
||
|
124 5PX -0.01143 -0.02203 -0.00695 -0.02893 0.02449
|
||
|
125 5PY -0.01414 -0.00695 -0.01400 -0.01670 0.01414
|
||
|
126 5PZ -0.00074 -0.00609 -0.00351 -0.00801 0.01577
|
||
|
127 6PX 0.00389 0.00453 0.01084 0.04179 -0.10266
|
||
|
128 6PY -0.00308 0.01084 -0.00799 0.02412 -0.05927
|
||
|
129 6PZ 0.01234 -0.00699 -0.00404 0.01469 -0.01772
|
||
|
130 7PX -0.16316 -0.29220 -0.08993 -0.31437 -0.16256
|
||
|
131 7PY -0.12155 -0.08993 -0.18835 -0.18150 -0.09385
|
||
|
132 7PZ -0.08259 -0.00944 -0.00545 -0.06925 -0.02100
|
||
|
133 8D 0 -0.00313 0.00452 0.00261 0.01148 -0.04270
|
||
|
134 8D+1 -0.00852 0.00340 -0.00383 -0.01133 0.03051
|
||
|
135 8D-1 -0.00575 -0.00383 0.00782 -0.00654 0.01762
|
||
|
136 8D+2 -0.00600 -0.00372 -0.00740 -0.00405 -0.00145
|
||
|
137 8D-2 -0.00568 -0.01169 -0.00372 -0.00701 -0.00251
|
||
|
138 9D 0 0.01681 0.02412 0.01393 0.03959 -0.00690
|
||
|
139 9D+1 -0.02452 -0.01326 -0.00192 -0.02307 0.03353
|
||
|
140 9D-1 -0.00825 -0.00192 -0.01104 -0.01332 0.01936
|
||
|
141 9D+2 -0.00993 -0.04904 0.02804 -0.02784 -0.03025
|
||
|
142 9D-2 -0.03983 -0.02859 -0.04904 -0.04822 -0.05240
|
||
|
143 10F 0 0.07585 0.48373 0.27928 -0.32158 -0.40278
|
||
|
144 10F+1 0.14896 0.00048 -0.19510 0.13091 -0.27111
|
||
|
145 10F-1 -0.54947 -0.19510 0.22576 0.07558 -0.15652
|
||
|
146 10F+2 -0.01589 0.16041 0.12415 -0.22214 0.05174
|
||
|
147 10F-2 0.12030 0.30938 0.16041 -0.38475 0.08962
|
||
|
148 10F+3 0.08065 0.11366 -0.19687 0.00000 0.00000
|
||
|
149 10F-3 -0.16107 -0.11384 -0.06573 0.12885 -0.26436
|
||
|
106 107 108 109 110
|
||
|
(E)--V (E)--V (A2)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 6.34870 6.34870 6.43420 6.47054 6.47054
|
||
|
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 7PX 0.00000 0.38469 0.00000 0.00000 0.02268
|
||
|
8 7PY 0.38469 0.00000 0.00000 -0.02268 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.41331 0.00000 0.00000 0.06747
|
||
|
11 8PY 0.41331 0.00000 0.00000 -0.06747 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 -1.07926 0.00000 0.00000 0.08432
|
||
|
14 9PY -1.07926 0.00000 0.00000 -0.08432 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 -1.32106 0.00000 0.00000 -0.20794
|
||
|
17 10PY -1.32106 0.00000 0.00000 0.20794 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 -0.03232 0.00000 0.00000 0.07765
|
||
|
20 11PY -0.03232 0.00000 0.00000 -0.07765 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.09611 0.00000 0.00000 0.01321
|
||
|
24 12D-1 0.09611 0.00000 0.00000 -0.01321 0.00000
|
||
|
25 12D+2 0.19913 0.00000 0.00000 -0.06844 0.00000
|
||
|
26 12D-2 0.00000 0.19913 0.00000 0.00000 0.06844
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.42707 0.00000 0.00000 -0.10026
|
||
|
29 13D-1 0.42707 0.00000 0.00000 0.10026 0.00000
|
||
|
30 13D+2 0.76992 0.00000 0.00000 -0.43345 0.00000
|
||
|
31 13D-2 0.00000 0.76992 0.00000 0.00000 0.43345
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.07858 0.00000 0.00000 -0.16775
|
||
|
34 14D-1 0.07858 0.00000 0.00000 0.16775 0.00000
|
||
|
35 14D+2 0.13268 0.00000 0.00000 -0.09347 0.00000
|
||
|
36 14D-2 0.00000 0.13268 0.00000 0.00000 0.09347
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.15274 0.00000 0.00000 -0.01770
|
||
|
39 15F-1 0.15274 0.00000 0.00000 0.01770 0.00000
|
||
|
40 15F+2 0.01306 0.00000 0.00000 0.07046 0.00000
|
||
|
41 15F-2 0.00000 0.01306 0.00000 0.00000 -0.07046
|
||
|
42 15F+3 0.00000 0.00000 -0.38362 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 -0.08246 0.00000 0.00000 0.13476
|
||
|
46 16F-1 -0.08246 0.00000 0.00000 -0.13476 0.00000
|
||
|
47 16F+2 -0.08649 0.00000 0.00000 0.11340 0.00000
|
||
|
48 16F-2 0.00000 -0.08649 0.00000 0.00000 -0.11340
|
||
|
49 16F+3 0.00000 0.00000 0.12216 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.07682 0.00000 0.00000 0.14052
|
||
|
53 17G-1 0.07682 0.00000 0.00000 -0.14052 0.00000
|
||
|
54 17G+2 -0.20784 0.00000 0.00000 0.00226 0.00000
|
||
|
55 17G-2 0.00000 -0.20784 0.00000 0.00000 -0.00226
|
||
|
56 17G+3 0.00000 0.00000 0.46675 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 -0.12351 0.00000 0.00000 -0.04283 0.00000
|
||
|
59 17G-4 0.00000 0.12351 0.00000 0.00000 -0.04283
|
||
|
60 2 H 1S 0.01158 0.00000 0.00000 -0.02364 0.00000
|
||
|
61 2S -0.19985 0.00000 0.00000 0.05181 0.00000
|
||
|
62 3S 1.80407 0.00000 0.00000 -0.33558 0.00000
|
||
|
63 4S 0.23915 0.00000 0.00000 0.05755 0.00000
|
||
|
64 5PX 0.00000 -0.01470 -0.00750 0.00000 -0.06722
|
||
|
65 5PY -0.06679 0.00000 0.00000 -0.02412 0.00000
|
||
|
66 5PZ 0.02059 0.00000 0.00000 -0.03441 0.00000
|
||
|
67 6PX 0.00000 0.01332 -0.06594 0.00000 0.05705
|
||
|
68 6PY -0.04164 0.00000 0.00000 0.05529 0.00000
|
||
|
69 6PZ 0.06186 0.00000 0.00000 0.02113 0.00000
|
||
|
70 7PX 0.00000 0.02506 -0.21170 0.00000 -0.28306
|
||
|
71 7PY -0.90991 0.00000 0.00000 0.04528 0.00000
|
||
|
72 7PZ 0.40813 0.00000 0.00000 -0.14144 0.00000
|
||
|
73 8D 0 -0.00731 0.00000 0.00000 -0.07279 0.00000
|
||
|
74 8D+1 0.00000 -0.05725 0.03418 0.00000 -0.00811
|
||
|
75 8D-1 0.00365 0.00000 0.00000 0.03571 0.00000
|
||
|
76 8D+2 -0.06287 0.00000 0.00000 -0.03063 0.00000
|
||
|
77 8D-2 0.00000 0.01349 -0.01575 0.00000 0.12769
|
||
|
78 9D 0 -0.04718 0.00000 0.00000 -0.07695 0.00000
|
||
|
79 9D+1 0.00000 -0.06495 0.04404 0.00000 -0.02486
|
||
|
80 9D-1 -0.17517 0.00000 0.00000 0.07174 0.00000
|
||
|
81 9D+2 -0.23757 0.00000 0.00000 -0.00440 0.00000
|
||
|
82 9D-2 0.00000 -0.01011 0.10888 0.00000 0.18338
|
||
|
83 10F 0 0.21679 0.00000 0.00000 0.04114 0.00000
|
||
|
84 10F+1 0.00000 0.07731 0.37952 0.00000 0.27274
|
||
|
85 10F-1 -0.06095 0.00000 0.00000 0.47125 0.00000
|
||
|
86 10F+2 -0.04500 0.00000 0.00000 0.05277 0.00000
|
||
|
87 10F-2 0.00000 0.65510 -0.46658 0.00000 0.07130
|
||
|
88 10F+3 0.00000 -0.11661 0.07849 0.00000 0.62847
|
||
|
89 10F-3 0.43352 0.00000 0.00000 0.04309 0.00000
|
||
|
90 3 H 1S -0.00579 0.01003 0.00000 0.01182 0.02047
|
||
|
91 2S 0.09993 -0.17308 0.00000 -0.02591 -0.04487
|
||
|
92 3S -0.90203 1.56237 0.00000 0.16779 0.29062
|
||
|
93 4S -0.11957 0.20711 0.00000 -0.02878 -0.04984
|
||
|
94 5PX 0.02256 -0.05377 0.00375 0.03955 0.00129
|
||
|
95 5PY -0.02772 0.02256 0.00649 0.04438 -0.03955
|
||
|
96 5PZ -0.01029 0.01783 0.00000 0.01721 0.02980
|
||
|
97 6PX 0.02380 -0.02790 0.03297 -0.04865 -0.02721
|
||
|
98 6PY -0.00042 0.02380 0.05711 -0.02897 0.04865
|
||
|
99 6PZ -0.03093 0.05358 0.00000 -0.01056 -0.01830
|
||
|
100 7PX 0.40485 -0.67617 0.10585 0.10296 -0.10473
|
||
|
101 7PY -0.20868 0.40485 0.18334 0.22362 -0.10296
|
||
|
102 7PZ -0.20406 0.35345 0.00000 0.07072 0.12249
|
||
|
103 8D 0 0.00365 -0.00633 0.00000 0.03640 0.06304
|
||
|
104 8D+1 -0.02637 -0.01158 -0.01709 -0.01195 -0.02881
|
||
|
105 8D-1 -0.04202 -0.02637 -0.02960 0.01501 0.01195
|
||
|
106 8D+2 -0.00560 0.03307 0.01364 -0.10342 0.04202
|
||
|
107 8D-2 0.03307 -0.04378 0.00788 -0.04202 0.05490
|
||
|
108 9D 0 0.02359 -0.04086 0.00000 0.03848 0.06664
|
||
|
109 9D+1 0.04772 -0.14761 -0.02202 -0.02030 -0.06002
|
||
|
110 9D-1 -0.09251 0.04772 -0.03814 0.03658 0.02030
|
||
|
111 9D+2 -0.06697 0.09850 -0.09429 -0.13863 0.07750
|
||
|
112 9D-2 0.09850 -0.18071 -0.05444 -0.07750 0.04915
|
||
|
113 10F 0 -0.10839 0.18775 0.00000 -0.02057 -0.03563
|
||
|
114 10F+1 0.05987 -0.02638 -0.18976 -0.32216 -0.28525
|
||
|
115 10F-1 0.04275 0.05987 -0.32867 -0.08674 0.32216
|
||
|
116 10F+2 0.48007 0.30315 0.40407 -0.04028 0.05373
|
||
|
117 10F-2 0.30315 0.13003 0.23329 -0.05373 -0.02175
|
||
|
118 10F+3 0.10099 0.05831 0.07849 0.54427 -0.31423
|
||
|
119 10F-3 -0.21676 0.37544 0.00000 -0.02154 -0.03732
|
||
|
120 4 H 1S -0.00579 -0.01003 0.00000 0.01182 -0.02047
|
||
|
121 2S 0.09993 0.17308 0.00000 -0.02591 0.04487
|
||
|
122 3S -0.90203 -1.56237 0.00000 0.16779 -0.29062
|
||
|
123 4S -0.11957 -0.20711 0.00000 -0.02878 0.04984
|
||
|
124 5PX -0.02256 -0.05377 0.00375 -0.03955 0.00129
|
||
|
125 5PY -0.02772 -0.02256 -0.00649 0.04438 0.03955
|
||
|
126 5PZ -0.01029 -0.01783 0.00000 0.01721 -0.02980
|
||
|
127 6PX -0.02380 -0.02790 0.03297 0.04865 -0.02721
|
||
|
128 6PY -0.00042 -0.02380 -0.05711 -0.02897 -0.04865
|
||
|
129 6PZ -0.03093 -0.05358 0.00000 -0.01056 0.01830
|
||
|
130 7PX -0.40485 -0.67617 0.10585 -0.10296 -0.10473
|
||
|
131 7PY -0.20868 -0.40485 -0.18334 0.22362 0.10296
|
||
|
132 7PZ -0.20406 -0.35345 0.00000 0.07072 -0.12249
|
||
|
133 8D 0 0.00365 0.00633 0.00000 0.03640 -0.06304
|
||
|
134 8D+1 0.02637 -0.01158 -0.01709 0.01195 -0.02881
|
||
|
135 8D-1 -0.04202 0.02637 0.02960 0.01501 -0.01195
|
||
|
136 8D+2 -0.00560 -0.03307 -0.01364 -0.10342 -0.04202
|
||
|
137 8D-2 -0.03307 -0.04378 0.00788 0.04202 0.05490
|
||
|
138 9D 0 0.02359 0.04086 0.00000 0.03848 -0.06664
|
||
|
139 9D+1 -0.04772 -0.14761 -0.02202 0.02030 -0.06002
|
||
|
140 9D-1 -0.09251 -0.04772 0.03814 0.03658 -0.02030
|
||
|
141 9D+2 -0.06697 -0.09850 0.09429 -0.13863 -0.07750
|
||
|
142 9D-2 -0.09850 -0.18071 -0.05444 0.07750 0.04915
|
||
|
143 10F 0 -0.10839 -0.18775 0.00000 -0.02057 0.03563
|
||
|
144 10F+1 -0.05987 -0.02638 -0.18976 0.32216 -0.28525
|
||
|
145 10F-1 0.04275 -0.05987 0.32867 -0.08674 -0.32216
|
||
|
146 10F+2 0.48007 -0.30315 -0.40407 -0.04028 -0.05373
|
||
|
147 10F-2 -0.30315 0.13003 0.23329 0.05373 -0.02175
|
||
|
148 10F+3 -0.10099 0.05831 0.07849 -0.54427 -0.31423
|
||
|
149 10F-3 -0.21676 -0.37544 0.00000 -0.02154 0.03732
|
||
|
111 112 113 114 115
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 6.59860 6.59860 6.63634 6.81376 6.81376
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00784 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.29284 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.02062 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.22783 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 4.01152 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.79824 0.00000 0.00000
|
||
|
7 7PX 0.79501 0.00000 0.00000 0.00000 -0.16378
|
||
|
8 7PY 0.00000 0.79501 0.00000 -0.16378 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.33781 0.00000 0.00000
|
||
|
10 8PX 0.81492 0.00000 0.00000 0.00000 -0.08000
|
||
|
11 8PY 0.00000 0.81492 0.00000 -0.08000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.32037 0.00000 0.00000
|
||
|
13 9PX -2.37988 0.00000 0.00000 0.00000 0.85318
|
||
|
14 9PY 0.00000 -2.37988 0.00000 0.85318 0.00000
|
||
|
15 9PZ 0.00000 0.00000 -0.99858 0.00000 0.00000
|
||
|
16 10PX -3.47299 0.00000 0.00000 0.00000 0.70189
|
||
|
17 10PY 0.00000 -3.47299 0.00000 0.70189 0.00000
|
||
|
18 10PZ 0.00000 0.00000 -0.98238 0.00000 0.00000
|
||
|
19 11PX -0.33172 0.00000 0.00000 0.00000 0.16697
|
||
|
20 11PY 0.00000 -0.33172 0.00000 0.16697 0.00000
|
||
|
21 11PZ 0.00000 0.00000 -0.08579 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -0.28113 0.00000 0.00000
|
||
|
23 12D+1 0.53662 0.00000 0.00000 0.00000 -0.16242
|
||
|
24 12D-1 0.00000 0.53662 0.00000 -0.16242 0.00000
|
||
|
25 12D+2 0.00000 0.90278 0.00000 -0.08814 0.00000
|
||
|
26 12D-2 0.90278 0.00000 0.00000 0.00000 -0.08814
|
||
|
27 13D 0 0.00000 0.00000 -0.32442 0.00000 0.00000
|
||
|
28 13D+1 1.09170 0.00000 0.00000 0.00000 0.02403
|
||
|
29 13D-1 0.00000 1.09170 0.00000 0.02403 0.00000
|
||
|
30 13D+2 0.00000 1.72081 0.00000 0.27720 0.00000
|
||
|
31 13D-2 1.72081 0.00000 0.00000 0.00000 0.27720
|
||
|
32 14D 0 0.00000 0.00000 -0.19956 0.00000 0.00000
|
||
|
33 14D+1 0.12672 0.00000 0.00000 0.00000 -0.19444
|
||
|
34 14D-1 0.00000 0.12672 0.00000 -0.19444 0.00000
|
||
|
35 14D+2 0.00000 0.31207 0.00000 -0.29506 0.00000
|
||
|
36 14D-2 0.31207 0.00000 0.00000 0.00000 -0.29506
|
||
|
37 15F 0 0.00000 0.00000 0.23071 0.00000 0.00000
|
||
|
38 15F+1 0.24668 0.00000 0.00000 0.00000 -0.05589
|
||
|
39 15F-1 0.00000 0.24668 0.00000 -0.05589 0.00000
|
||
|
40 15F+2 0.00000 -0.34330 0.00000 -0.10744 0.00000
|
||
|
41 15F-2 -0.34330 0.00000 0.00000 0.00000 -0.10744
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 -0.29001 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.37155 0.00000 0.00000
|
||
|
45 16F+1 0.24316 0.00000 0.00000 0.00000 -0.25282
|
||
|
46 16F-1 0.00000 0.24316 0.00000 -0.25282 0.00000
|
||
|
47 16F+2 0.00000 -0.47922 0.00000 -0.02980 0.00000
|
||
|
48 16F-2 -0.47922 0.00000 0.00000 0.00000 -0.02980
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 -0.47478 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 -0.15285 0.00000 0.00000
|
||
|
52 17G+1 -0.34044 0.00000 0.00000 0.00000 -0.03608
|
||
|
53 17G-1 0.00000 -0.34044 0.00000 -0.03608 0.00000
|
||
|
54 17G+2 0.00000 -0.13647 0.00000 -0.09437 0.00000
|
||
|
55 17G-2 -0.13647 0.00000 0.00000 0.00000 -0.09437
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.39338 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.02957 0.00000 0.65061 0.00000
|
||
|
59 17G-4 -0.02957 0.00000 0.00000 0.00000 -0.65061
|
||
|
60 2 H 1S 0.00000 0.18422 -0.16422 -0.12304 0.00000
|
||
|
61 2S 0.00000 -0.55607 0.24472 0.14963 0.00000
|
||
|
62 3S 0.00000 4.74332 -1.91688 -0.78605 0.00000
|
||
|
63 4S 0.00000 0.87063 -0.28001 -0.27414 0.00000
|
||
|
64 5PX -0.05083 0.00000 0.00000 0.00000 -0.13739
|
||
|
65 5PY 0.00000 -0.19049 0.09372 0.06088 0.00000
|
||
|
66 5PZ 0.00000 0.04926 0.01578 -0.10448 0.00000
|
||
|
67 6PX 0.00500 0.00000 0.00000 0.00000 -0.03640
|
||
|
68 6PY 0.00000 -0.21499 0.13786 0.05350 0.00000
|
||
|
69 6PZ 0.00000 0.06317 -0.02561 -0.00544 0.00000
|
||
|
70 7PX -0.10517 0.00000 0.00000 0.00000 -0.44858
|
||
|
71 7PY 0.00000 -2.18380 0.95829 0.42192 0.00000
|
||
|
72 7PZ 0.00000 0.73348 -0.11975 -0.28807 0.00000
|
||
|
73 8D 0 0.00000 -0.08433 0.03828 -0.03119 0.00000
|
||
|
74 8D+1 -0.02909 0.00000 0.00000 0.00000 -0.08738
|
||
|
75 8D-1 0.00000 -0.07484 0.00882 0.06497 0.00000
|
||
|
76 8D+2 0.00000 -0.06008 0.08739 0.09516 0.00000
|
||
|
77 8D-2 0.02963 0.00000 0.00000 0.00000 0.04014
|
||
|
78 9D 0 0.00000 -0.32985 0.17859 -0.05887 0.00000
|
||
|
79 9D+1 -0.05731 0.00000 0.00000 0.00000 -0.19229
|
||
|
80 9D-1 0.00000 -0.37689 0.04906 0.20472 0.00000
|
||
|
81 9D+2 0.00000 -0.49447 0.31518 0.23436 0.00000
|
||
|
82 9D-2 0.07302 0.00000 0.00000 0.00000 0.28634
|
||
|
83 10F 0 0.00000 -0.47856 0.12781 -0.02568 0.00000
|
||
|
84 10F+1 -0.09576 0.00000 0.00000 0.00000 -0.22859
|
||
|
85 10F-1 0.00000 0.45530 -0.23458 0.16226 0.00000
|
||
|
86 10F+2 0.00000 -0.34072 0.16212 0.42570 0.00000
|
||
|
87 10F-2 0.11915 0.00000 0.00000 0.00000 0.45747
|
||
|
88 10F+3 0.29401 0.00000 0.00000 0.00000 0.17560
|
||
|
89 10F-3 0.00000 0.10511 -0.51765 -0.52274 0.00000
|
||
|
90 3 H 1S 0.15954 -0.09211 -0.16422 0.06152 -0.10656
|
||
|
91 2S -0.48157 0.27803 0.24472 -0.07481 0.12958
|
||
|
92 3S 4.10783 -2.37166 -1.91688 0.39303 -0.68074
|
||
|
93 4S 0.75398 -0.43531 -0.28001 0.13707 -0.23741
|
||
|
94 5PX -0.15558 0.06047 0.08116 -0.08585 0.01132
|
||
|
95 5PY 0.06047 -0.08575 -0.04686 -0.08782 -0.08585
|
||
|
96 5PZ 0.04266 -0.02463 0.01578 0.05224 -0.09048
|
||
|
97 6PX -0.15999 0.09526 0.11939 -0.03893 0.03102
|
||
|
98 6PY 0.09526 -0.05000 -0.06893 -0.01393 -0.03893
|
||
|
99 6PZ 0.05470 -0.03158 -0.02561 0.00272 -0.00471
|
||
|
100 7PX -1.66414 0.90007 0.82991 -0.37694 0.20429
|
||
|
101 7PY 0.90007 -0.62483 -0.47915 -0.23095 -0.37694
|
||
|
102 7PZ 0.63522 -0.36674 -0.11975 0.14404 -0.24948
|
||
|
103 8D 0 -0.07303 0.04216 0.03828 0.01560 -0.02701
|
||
|
104 8D+1 -0.06341 0.01981 0.00764 -0.06597 0.02688
|
||
|
105 8D-1 0.01981 -0.04053 -0.00441 -0.04930 -0.06597
|
||
|
106 8D+2 0.03885 0.00721 -0.04369 0.05390 -0.02382
|
||
|
107 8D-2 -0.03765 0.03885 0.07568 -0.02382 0.08140
|
||
|
108 9D 0 -0.28566 0.16493 0.17859 0.02944 -0.05099
|
||
|
109 9D+1 -0.29699 0.13838 0.04249 -0.17191 0.10547
|
||
|
110 9D-1 0.13838 -0.13720 -0.02453 -0.09304 -0.17191
|
||
|
111 9D+2 0.24573 -0.06885 -0.15759 0.27335 0.02251
|
||
|
112 9D-2 -0.35260 0.24573 0.27295 0.02251 0.24736
|
||
|
113 10F 0 -0.41444 0.23928 0.12781 0.01284 -0.02224
|
||
|
114 10F+1 0.31754 -0.23862 -0.20315 -0.16925 0.06455
|
||
|
115 10F-1 -0.23862 0.04200 0.11729 -0.13088 -0.16925
|
||
|
116 10F+2 0.19913 0.00418 -0.08106 0.44952 0.01376
|
||
|
117 10F-2 -0.22575 0.19913 0.14040 0.01376 0.43364
|
||
|
118 10F+3 -0.14700 -0.25462 0.00000 -0.15208 -0.08780
|
||
|
119 10F-3 0.09103 -0.05256 -0.51765 0.26137 -0.45271
|
||
|
120 4 H 1S -0.15954 -0.09211 -0.16422 0.06152 0.10656
|
||
|
121 2S 0.48157 0.27803 0.24472 -0.07481 -0.12958
|
||
|
122 3S -4.10783 -2.37166 -1.91688 0.39303 0.68074
|
||
|
123 4S -0.75398 -0.43531 -0.28001 0.13707 0.23741
|
||
|
124 5PX -0.15558 -0.06047 -0.08116 0.08585 0.01132
|
||
|
125 5PY -0.06047 -0.08575 -0.04686 -0.08782 0.08585
|
||
|
126 5PZ -0.04266 -0.02463 0.01578 0.05224 0.09048
|
||
|
127 6PX -0.15999 -0.09526 -0.11939 0.03893 0.03102
|
||
|
128 6PY -0.09526 -0.05000 -0.06893 -0.01393 0.03893
|
||
|
129 6PZ -0.05470 -0.03158 -0.02561 0.00272 0.00471
|
||
|
130 7PX -1.66414 -0.90007 -0.82991 0.37694 0.20429
|
||
|
131 7PY -0.90007 -0.62483 -0.47915 -0.23095 0.37694
|
||
|
132 7PZ -0.63522 -0.36674 -0.11975 0.14404 0.24948
|
||
|
133 8D 0 0.07303 0.04216 0.03828 0.01560 0.02701
|
||
|
134 8D+1 -0.06341 -0.01981 -0.00764 0.06597 0.02688
|
||
|
135 8D-1 -0.01981 -0.04053 -0.00441 -0.04930 0.06597
|
||
|
136 8D+2 -0.03885 0.00721 -0.04369 0.05390 0.02382
|
||
|
137 8D-2 -0.03765 -0.03885 -0.07568 0.02382 0.08140
|
||
|
138 9D 0 0.28566 0.16493 0.17859 0.02944 0.05099
|
||
|
139 9D+1 -0.29699 -0.13838 -0.04249 0.17191 0.10547
|
||
|
140 9D-1 -0.13838 -0.13720 -0.02453 -0.09304 0.17191
|
||
|
141 9D+2 -0.24573 -0.06885 -0.15759 0.27335 -0.02251
|
||
|
142 9D-2 -0.35260 -0.24573 -0.27295 -0.02251 0.24736
|
||
|
143 10F 0 0.41444 0.23928 0.12781 0.01284 0.02224
|
||
|
144 10F+1 0.31754 0.23862 0.20315 0.16925 0.06455
|
||
|
145 10F-1 0.23862 0.04200 0.11729 -0.13088 0.16925
|
||
|
146 10F+2 -0.19913 0.00418 -0.08106 0.44952 -0.01376
|
||
|
147 10F-2 -0.22575 -0.19913 -0.14040 -0.01376 0.43364
|
||
|
148 10F+3 -0.14700 0.25462 0.00000 0.15208 -0.08780
|
||
|
149 10F-3 -0.09103 -0.05256 -0.51765 0.26137 0.45271
|
||
|
116 117 118 119 120
|
||
|
(A1)--V (E)--V (E)--V (A2)--V (E)--V
|
||
|
Eigenvalues -- 6.82051 6.82725 6.82725 7.08468 7.59607
|
||
|
1 1 Si 1S -0.02355 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.21578 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.37847 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -2.37265 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 5.72807 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.21827 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.29354 0.00000 1.40315
|
||
|
8 7PY 0.00000 0.29354 0.00000 0.00000 0.00000
|
||
|
9 7PZ 1.12454 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.35416 0.00000 1.64445
|
||
|
11 8PY 0.00000 0.35416 0.00000 0.00000 0.00000
|
||
|
12 8PZ 1.32614 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 -0.62870 0.00000 -2.72866
|
||
|
14 9PY 0.00000 -0.62870 0.00000 0.00000 0.00000
|
||
|
15 9PZ -1.89957 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 -1.24563 0.00000 -4.85862
|
||
|
17 10PY 0.00000 -1.24563 0.00000 0.00000 0.00000
|
||
|
18 10PZ -0.86563 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 -0.03407 0.00000 -0.33062
|
||
|
20 11PY 0.00000 -0.03407 0.00000 0.00000 0.00000
|
||
|
21 11PZ -0.15275 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -0.25955 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.27101 0.00000 0.78578
|
||
|
24 12D-1 0.00000 0.27101 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.26783 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.26783 0.00000 1.22953
|
||
|
27 13D 0 -0.50051 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.79686 0.00000 1.47363
|
||
|
29 13D-1 0.00000 0.79686 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.62093 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.62093 0.00000 2.25425
|
||
|
32 14D 0 0.27162 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.05820 0.00000 -0.20155
|
||
|
34 14D-1 0.00000 0.05820 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 -0.04606 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 -0.04606 0.00000 -0.32541
|
||
|
37 15F 0 0.42064 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.00685 0.00000 0.36934
|
||
|
39 15F-1 0.00000 -0.00685 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 -0.26827 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 -0.26827 0.00000 -0.66133
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.28055 0.00000
|
||
|
43 15F-3 -0.64143 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.42957 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.37652 0.00000 0.16556
|
||
|
46 16F-1 0.00000 -0.37652 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 -0.55934 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 -0.55934 0.00000 -0.10668
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.89016 0.00000
|
||
|
50 16F-3 0.05003 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 -0.31196 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 -0.03592 0.00000 -0.13802
|
||
|
53 17G-1 0.00000 -0.03592 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.44208 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.44208 0.00000 -0.07499
|
||
|
56 17G+3 0.00000 0.00000 0.00000 -0.56283 0.00000
|
||
|
57 17G-3 0.40170 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 -0.01873 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.01873 0.00000 0.21267
|
||
|
60 2 H 1S -0.00036 0.11074 0.00000 0.00000 0.00000
|
||
|
61 2S -0.00252 -0.23614 0.00000 0.00000 0.00000
|
||
|
62 3S -1.94663 1.75810 0.00000 0.00000 0.00000
|
||
|
63 4S -0.13529 0.19042 0.00000 0.00000 0.00000
|
||
|
64 5PX 0.00000 0.00000 -0.06767 0.36691 0.17697
|
||
|
65 5PY 0.01169 -0.11150 0.00000 0.00000 0.00000
|
||
|
66 5PZ 0.16322 -0.21676 0.00000 0.00000 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.03393 -0.14265 -0.15717
|
||
|
68 6PY 0.15991 -0.09005 0.00000 0.00000 0.00000
|
||
|
69 6PZ -0.09796 0.08717 0.00000 0.00000 0.00000
|
||
|
70 7PX 0.00000 0.00000 -0.08429 0.52279 0.10054
|
||
|
71 7PY 0.80805 -0.86317 0.00000 0.00000 0.00000
|
||
|
72 7PZ 0.09406 -0.27809 0.00000 0.00000 0.00000
|
||
|
73 8D 0 0.06496 -0.04110 0.00000 0.00000 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.04442 0.03246 -0.01728
|
||
|
75 8D-1 -0.11542 0.13268 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.01326 -0.05910 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.05684 -0.12620 -0.11525
|
||
|
78 9D 0 0.19196 -0.23880 0.00000 0.00000 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.06620 0.07688 0.02447
|
||
|
80 9D-1 -0.18849 0.26350 0.00000 0.00000 0.00000
|
||
|
81 9D+2 0.16689 -0.29024 0.00000 0.00000 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.09786 -0.40207 -0.05264
|
||
|
83 10F 0 -0.20732 0.29480 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.14802 -0.14781 -0.02445
|
||
|
85 10F-1 -0.40272 0.38181 0.00000 0.00000 0.00000
|
||
|
86 10F+2 -0.30910 0.46217 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 -0.23741 -0.19802 -0.02163
|
||
|
88 10F+3 0.00000 0.00000 0.31452 -0.52522 -0.11163
|
||
|
89 10F-3 0.05924 0.32837 0.00000 0.00000 0.00000
|
||
|
90 3 H 1S -0.00036 -0.05537 0.09590 0.00000 0.90497
|
||
|
91 2S -0.00252 0.11807 -0.20450 0.00000 -1.49527
|
||
|
92 3S -1.94663 -0.87905 1.52256 0.00000 5.76867
|
||
|
93 4S -0.13529 -0.09521 0.16491 0.00000 0.62826
|
||
|
94 5PX 0.01013 0.01898 -0.10054 -0.18345 0.14265
|
||
|
95 5PY -0.00585 -0.07863 0.01898 -0.31775 0.01981
|
||
|
96 5PZ 0.16322 0.10838 -0.18772 0.00000 0.08357
|
||
|
97 6PX 0.13849 0.05368 -0.05906 0.07132 -0.35889
|
||
|
98 6PY -0.07996 0.00293 0.05368 0.12354 0.11647
|
||
|
99 6PZ -0.09796 -0.04359 0.07549 0.00000 0.02191
|
||
|
100 7PX 0.69979 0.33726 -0.66845 -0.26139 -1.70002
|
||
|
101 7PY -0.40402 -0.27901 0.33726 -0.45275 1.03955
|
||
|
102 7PZ 0.09406 0.13904 -0.24083 0.00000 0.71167
|
||
|
103 8D 0 0.06496 0.02055 -0.03559 0.00000 0.00431
|
||
|
104 8D+1 -0.09996 -0.03822 0.11061 -0.01623 -0.06702
|
||
|
105 8D-1 0.05771 0.06648 -0.03822 -0.02811 0.02872
|
||
|
106 8D+2 -0.00663 0.02785 0.05020 0.10929 -0.01013
|
||
|
107 8D-2 0.01148 0.05020 -0.03012 0.06310 -0.09771
|
||
|
108 9D 0 0.19196 0.11940 -0.20681 0.00000 -0.10506
|
||
|
109 9D+1 -0.16323 -0.08543 0.21418 -0.03844 -0.17123
|
||
|
110 9D-1 0.09424 0.11553 -0.08543 -0.06658 0.11299
|
||
|
111 9D+2 -0.08345 0.00084 0.16805 0.34820 0.10634
|
||
|
112 9D-2 0.14454 0.16805 -0.19321 0.20104 -0.23682
|
||
|
113 10F 0 -0.20732 -0.14740 0.25530 0.00000 0.06758
|
||
|
114 10F+1 -0.34877 -0.10123 0.32336 0.07390 -0.10954
|
||
|
115 10F-1 0.20136 0.20647 -0.10123 0.12801 0.04912
|
||
|
116 10F+2 0.15455 -0.06252 -0.30293 0.17149 -0.05527
|
||
|
117 10F-2 -0.26769 -0.30293 0.28727 0.09901 0.07410
|
||
|
118 10F+3 0.00000 -0.27238 -0.15726 -0.52522 0.05581
|
||
|
119 10F-3 0.05924 -0.16419 0.28438 0.00000 -0.15343
|
||
|
120 4 H 1S -0.00036 -0.05537 -0.09590 0.00000 -0.90497
|
||
|
121 2S -0.00252 0.11807 0.20450 0.00000 1.49527
|
||
|
122 3S -1.94663 -0.87905 -1.52256 0.00000 -5.76867
|
||
|
123 4S -0.13529 -0.09521 -0.16491 0.00000 -0.62826
|
||
|
124 5PX -0.01013 -0.01898 -0.10054 -0.18345 0.14265
|
||
|
125 5PY -0.00585 -0.07863 -0.01898 0.31775 -0.01981
|
||
|
126 5PZ 0.16322 0.10838 0.18772 0.00000 -0.08357
|
||
|
127 6PX -0.13849 -0.05368 -0.05906 0.07132 -0.35889
|
||
|
128 6PY -0.07996 0.00293 -0.05368 -0.12354 -0.11647
|
||
|
129 6PZ -0.09796 -0.04359 -0.07549 0.00000 -0.02191
|
||
|
130 7PX -0.69979 -0.33726 -0.66845 -0.26139 -1.70002
|
||
|
131 7PY -0.40402 -0.27901 -0.33726 0.45275 -1.03955
|
||
|
132 7PZ 0.09406 0.13904 0.24083 0.00000 -0.71167
|
||
|
133 8D 0 0.06496 0.02055 0.03559 0.00000 -0.00431
|
||
|
134 8D+1 0.09996 0.03822 0.11061 -0.01623 -0.06702
|
||
|
135 8D-1 0.05771 0.06648 0.03822 0.02811 -0.02872
|
||
|
136 8D+2 -0.00663 0.02785 -0.05020 -0.10929 0.01013
|
||
|
137 8D-2 -0.01148 -0.05020 -0.03012 0.06310 -0.09771
|
||
|
138 9D 0 0.19196 0.11940 0.20681 0.00000 0.10506
|
||
|
139 9D+1 0.16323 0.08543 0.21418 -0.03844 -0.17123
|
||
|
140 9D-1 0.09424 0.11553 0.08543 0.06658 -0.11299
|
||
|
141 9D+2 -0.08345 0.00084 -0.16805 -0.34820 -0.10634
|
||
|
142 9D-2 -0.14454 -0.16805 -0.19321 0.20104 -0.23682
|
||
|
143 10F 0 -0.20732 -0.14740 -0.25530 0.00000 -0.06758
|
||
|
144 10F+1 0.34877 0.10123 0.32336 0.07390 -0.10954
|
||
|
145 10F-1 0.20136 0.20647 0.10123 -0.12801 -0.04912
|
||
|
146 10F+2 0.15455 -0.06252 0.30293 -0.17149 0.05527
|
||
|
147 10F-2 0.26769 0.30293 0.28727 0.09901 0.07410
|
||
|
148 10F+3 0.00000 0.27238 -0.15726 -0.52522 0.05581
|
||
|
149 10F-3 0.05924 -0.16419 -0.28438 0.00000 0.15343
|
||
|
121 122 123 124 125
|
||
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 7.59607 7.82124 8.01008 8.01008 8.15397
|
||
|
1 1 Si 1S 0.00000 -0.05415 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.62552 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.84775 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.17800 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 -1.31635 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 -0.13915 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.98448 0.00000 0.19445
|
||
|
8 7PY 1.40315 0.00000 0.00000 -0.98448 0.00000
|
||
|
9 7PZ 0.00000 0.05623 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 -1.18443 0.00000 0.23266
|
||
|
11 8PY 1.64445 0.00000 0.00000 -1.18443 0.00000
|
||
|
12 8PZ 0.00000 0.06363 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 1.76910 0.00000 -0.32877
|
||
|
14 9PY -2.72866 0.00000 0.00000 1.76910 0.00000
|
||
|
15 9PZ 0.00000 -0.03621 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 1.87297 0.00000 -0.33491
|
||
|
17 10PY -4.85862 0.00000 0.00000 1.87297 0.00000
|
||
|
18 10PZ 0.00000 0.43681 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.26531 0.00000 -0.07683
|
||
|
20 11PY -0.33062 0.00000 0.00000 0.26531 0.00000
|
||
|
21 11PZ 0.00000 -0.05301 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.14472 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 -0.20420 0.00000 -0.13430
|
||
|
24 12D-1 0.78578 0.00000 0.00000 -0.20420 0.00000
|
||
|
25 12D+2 1.22953 0.00000 0.00000 -0.18630 0.00000
|
||
|
26 12D-2 0.00000 0.00000 -0.18630 0.00000 0.39029
|
||
|
27 13D 0 0.00000 0.11308 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 -0.85478 0.00000 0.30026
|
||
|
29 13D-1 1.47363 0.00000 0.00000 -0.85478 0.00000
|
||
|
30 13D+2 2.25425 0.00000 0.00000 -1.22616 0.00000
|
||
|
31 13D-2 0.00000 0.00000 -1.22616 0.00000 0.10837
|
||
|
32 14D 0 0.00000 -0.00821 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.16271 0.00000 -0.04465
|
||
|
34 14D-1 -0.20155 0.00000 0.00000 0.16271 0.00000
|
||
|
35 14D+2 -0.32541 0.00000 0.00000 0.25221 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.25221 0.00000 -0.03434
|
||
|
37 15F 0 0.00000 -0.00126 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.14971 0.00000 0.10904
|
||
|
39 15F-1 0.36934 0.00000 0.00000 -0.14971 0.00000
|
||
|
40 15F+2 -0.66133 0.00000 0.00000 0.18510 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.18510 0.00000 -0.06180
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00803 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.08800 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.08353 0.00000 -0.11882
|
||
|
46 16F-1 0.16556 0.00000 0.00000 -0.08353 0.00000
|
||
|
47 16F+2 -0.10668 0.00000 0.00000 0.22695 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.22695 0.00000 -0.06532
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 -0.15566 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.01493 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.16281 0.00000 -0.08775
|
||
|
53 17G-1 -0.13802 0.00000 0.00000 0.16281 0.00000
|
||
|
54 17G+2 -0.07499 0.00000 0.00000 0.01693 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.01693 0.00000 0.09941
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.24288 0.00000 0.00000 0.00000
|
||
|
58 17G+4 -0.21267 0.00000 0.00000 0.17861 0.00000
|
||
|
59 17G-4 0.00000 0.00000 -0.17861 0.00000 0.07307
|
||
|
60 2 H 1S 1.04497 0.82096 0.00000 0.48006 0.00000
|
||
|
61 2S -1.72658 -1.38583 0.00000 -0.71286 0.00000
|
||
|
62 3S 6.66109 1.45890 0.00000 -1.76555 0.00000
|
||
|
63 4S 0.72545 -0.16261 0.00000 -0.80494 0.00000
|
||
|
64 5PX 0.00000 0.00000 -0.61400 0.00000 -0.84655
|
||
|
65 5PY 0.13121 0.30982 0.00000 0.74080 0.00000
|
||
|
66 5PZ 0.09650 0.02609 0.00000 -0.52623 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.60327 0.00000 0.90608
|
||
|
68 6PY -0.42613 -0.14129 0.00000 -0.45201 0.00000
|
||
|
69 6PZ 0.02530 -0.04762 0.00000 0.43062 0.00000
|
||
|
70 7PX 0.00000 0.00000 -0.35699 0.00000 -0.47057
|
||
|
71 7PY -2.30020 -0.32319 0.00000 1.36334 0.00000
|
||
|
72 7PZ 0.82177 0.14888 0.00000 -0.54168 0.00000
|
||
|
73 8D 0 0.00498 -0.16239 0.00000 -0.04283 0.00000
|
||
|
74 8D+1 0.00000 0.00000 -0.05615 0.00000 0.28718
|
||
|
75 8D-1 -0.08360 -0.10481 0.00000 -0.08681 0.00000
|
||
|
76 8D+2 -0.09187 -0.13282 0.00000 -0.16958 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.01154 0.00000 -0.00789
|
||
|
78 9D 0 -0.12132 0.05598 0.00000 0.10913 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00028 0.00000 -0.10752
|
||
|
80 9D-1 -0.23647 0.00728 0.00000 0.14788 0.00000
|
||
|
81 9D+2 -0.29822 0.05273 0.00000 0.25768 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.04441 0.00000 -0.02544
|
||
|
83 10F 0 0.07803 0.03829 0.00000 -0.07014 0.00000
|
||
|
84 10F+1 0.00000 0.00000 -0.00380 0.00000 -0.01663
|
||
|
85 10F-1 -0.13790 -0.02044 0.00000 0.04124 0.00000
|
||
|
86 10F+2 0.10601 0.01823 0.00000 -0.08563 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.04190 0.00000 -0.02983
|
||
|
88 10F+3 0.00000 0.00000 0.02561 0.00000 -0.02282
|
||
|
89 10F-3 -0.17717 -0.09465 0.00000 0.10603 0.00000
|
||
|
90 3 H 1S -0.52249 0.82096 0.41574 -0.24003 -0.02758
|
||
|
91 2S 0.86329 -1.38583 -0.61736 0.35643 0.05346
|
||
|
92 3S -3.33054 1.45890 -1.52901 0.88277 0.40185
|
||
|
93 4S -0.36273 -0.16261 -0.69710 0.40247 0.17658
|
||
|
94 5PX 0.01981 0.26831 0.40210 -0.58664 -0.09447
|
||
|
95 5PY 0.16553 -0.15491 -0.58664 -0.27530 -0.43422
|
||
|
96 5PZ -0.04825 0.02609 -0.45573 0.26312 0.84450
|
||
|
97 6PX 0.11647 -0.12236 -0.18819 0.45695 0.05689
|
||
|
98 6PY -0.22441 0.07064 0.45695 0.33945 0.49028
|
||
|
99 6PZ -0.01265 -0.04762 0.37293 -0.21531 -0.88327
|
||
|
100 7PX 1.03955 -0.27989 0.93326 -0.74493 -0.19664
|
||
|
101 7PY -0.49965 0.16160 -0.74493 0.07309 -0.15815
|
||
|
102 7PZ -0.41089 0.14888 -0.46911 0.27084 0.45447
|
||
|
103 8D 0 -0.00249 -0.16239 -0.03709 0.02141 0.08055
|
||
|
104 8D+1 0.02872 -0.09077 -0.07914 0.01327 0.18946
|
||
|
105 8D-1 -0.03386 0.05241 0.01327 -0.06381 0.05642
|
||
|
106 8D+2 -0.10941 0.06641 0.07843 -0.03374 0.03941
|
||
|
107 8D-2 -0.01013 -0.11503 -0.12430 0.07843 -0.07615
|
||
|
108 9D 0 0.06066 0.05598 0.09451 -0.05456 -0.08065
|
||
|
109 9D+1 0.11299 0.00631 0.11098 -0.06391 -0.04933
|
||
|
110 9D-1 -0.04076 -0.00364 -0.06391 0.03718 -0.03360
|
||
|
111 9D+2 -0.11404 -0.02636 -0.09235 0.09773 -0.00734
|
||
|
112 9D-2 0.10634 0.04566 0.20436 -0.09235 -0.01272
|
||
|
113 10F 0 -0.03902 0.03829 -0.06074 0.03507 0.03843
|
||
|
114 10F+1 0.04912 -0.01770 0.02998 -0.01950 0.03559
|
||
|
115 10F-1 -0.05282 0.01022 -0.01950 0.00746 -0.03015
|
||
|
116 10F+2 0.01028 -0.00911 0.05522 0.01001 -0.03408
|
||
|
117 10F-2 -0.05527 0.01579 -0.05375 0.05522 0.02920
|
||
|
118 10F+3 0.09667 0.00000 -0.01280 -0.02218 0.01141
|
||
|
119 10F-3 0.08858 -0.09465 0.09182 -0.05301 0.00300
|
||
|
120 4 H 1S -0.52249 0.82096 -0.41574 -0.24003 0.02758
|
||
|
121 2S 0.86329 -1.38583 0.61736 0.35643 -0.05346
|
||
|
122 3S -3.33054 1.45890 1.52901 0.88277 -0.40185
|
||
|
123 4S -0.36273 -0.16261 0.69710 0.40247 -0.17658
|
||
|
124 5PX -0.01981 -0.26831 0.40210 0.58664 -0.09447
|
||
|
125 5PY 0.16553 -0.15491 0.58664 -0.27530 0.43422
|
||
|
126 5PZ -0.04825 0.02609 0.45573 0.26312 -0.84450
|
||
|
127 6PX -0.11647 0.12236 -0.18819 -0.45695 0.05689
|
||
|
128 6PY -0.22441 0.07064 -0.45695 0.33945 -0.49028
|
||
|
129 6PZ -0.01265 -0.04762 -0.37293 -0.21531 0.88327
|
||
|
130 7PX -1.03955 0.27989 0.93326 0.74493 -0.19664
|
||
|
131 7PY -0.49965 0.16160 0.74493 0.07309 0.15815
|
||
|
132 7PZ -0.41089 0.14888 0.46911 0.27084 -0.45447
|
||
|
133 8D 0 -0.00249 -0.16239 0.03709 0.02141 -0.08055
|
||
|
134 8D+1 -0.02872 0.09077 -0.07914 -0.01327 0.18946
|
||
|
135 8D-1 -0.03386 0.05241 -0.01327 -0.06381 -0.05642
|
||
|
136 8D+2 -0.10941 0.06641 -0.07843 -0.03374 -0.03941
|
||
|
137 8D-2 0.01013 0.11503 -0.12430 -0.07843 -0.07615
|
||
|
138 9D 0 0.06066 0.05598 -0.09451 -0.05456 0.08065
|
||
|
139 9D+1 -0.11299 -0.00631 0.11098 0.06391 -0.04933
|
||
|
140 9D-1 -0.04076 -0.00364 0.06391 0.03718 0.03360
|
||
|
141 9D+2 -0.11404 -0.02636 0.09235 0.09773 0.00734
|
||
|
142 9D-2 -0.10634 -0.04566 0.20436 0.09235 -0.01272
|
||
|
143 10F 0 -0.03902 0.03829 0.06074 0.03507 -0.03843
|
||
|
144 10F+1 -0.04912 0.01770 0.02998 0.01950 0.03559
|
||
|
145 10F-1 -0.05282 0.01022 0.01950 0.00746 0.03015
|
||
|
146 10F+2 0.01028 -0.00911 -0.05522 0.01001 0.03408
|
||
|
147 10F-2 0.05527 -0.01579 -0.05375 -0.05522 0.02920
|
||
|
148 10F+3 -0.09667 0.00000 -0.01280 0.02218 0.01141
|
||
|
149 10F-3 0.08858 -0.09465 -0.09182 -0.05301 -0.00300
|
||
|
126 127 128 129 130
|
||
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 8.15397 8.18854 8.28463 8.30433 8.30433
|
||
|
1 1 Si 1S 0.00000 -0.02399 -0.11315 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.28035 -1.37218 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.37371 -1.77837 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.56799 -2.08551 0.00000 0.00000
|
||
|
5 5S 0.00000 0.97918 3.07515 0.00000 0.00000
|
||
|
6 6S 0.00000 -0.01373 -1.51594 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.48931
|
||
|
8 7PY -0.19445 0.00000 0.00000 -0.48931 0.00000
|
||
|
9 7PZ 0.00000 0.35608 0.10635 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.58170
|
||
|
11 8PY -0.23266 0.00000 0.00000 -0.58170 0.00000
|
||
|
12 8PZ 0.00000 0.40266 0.08475 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.85069
|
||
|
14 9PY 0.32877 0.00000 0.00000 0.85069 0.00000
|
||
|
15 9PZ 0.00000 -0.60527 -0.27926 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.63793
|
||
|
17 10PY 0.33491 0.00000 0.00000 0.63793 0.00000
|
||
|
18 10PZ 0.00000 0.16536 -0.26218 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.13029
|
||
|
20 11PY 0.07683 0.00000 0.00000 0.13029 0.00000
|
||
|
21 11PZ 0.00000 0.03185 0.18886 0.00000 0.00000
|
||
|
22 12D 0 0.00000 -0.26261 -0.00581 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.18852
|
||
|
24 12D-1 0.13430 0.00000 0.00000 -0.18852 0.00000
|
||
|
25 12D+2 -0.39029 0.00000 0.00000 -0.23248 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.23248
|
||
|
27 13D 0 0.00000 0.05114 -0.46676 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.15570
|
||
|
29 13D-1 -0.30026 0.00000 0.00000 -0.15570 0.00000
|
||
|
30 13D+2 -0.10837 0.00000 0.00000 -0.33591 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.33591
|
||
|
32 14D 0 0.00000 -0.00445 -0.03667 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.05321
|
||
|
34 14D-1 0.04465 0.00000 0.00000 0.05321 0.00000
|
||
|
35 14D+2 0.03434 0.00000 0.00000 0.08384 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.08384
|
||
|
37 15F 0 0.00000 0.05194 0.18883 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.09722
|
||
|
39 15F-1 -0.10904 0.00000 0.00000 -0.09722 0.00000
|
||
|
40 15F+2 0.06180 0.00000 0.00000 0.13337 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.13337
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 -0.21855 -0.32420 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.20692 0.17346 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.25340
|
||
|
46 16F-1 0.11882 0.00000 0.00000 -0.25340 0.00000
|
||
|
47 16F+2 0.06532 0.00000 0.00000 -0.18603 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.18603
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.05047 -0.32973 0.00000 0.00000
|
||
|
51 17G 0 0.00000 -0.20321 0.05352 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.11258
|
||
|
53 17G-1 0.08775 0.00000 0.00000 0.11258 0.00000
|
||
|
54 17G+2 -0.09941 0.00000 0.00000 0.20754 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.20754
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.25138 0.14656 0.00000 0.00000
|
||
|
58 17G+4 0.07307 0.00000 0.00000 0.26000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 -0.26000
|
||
|
60 2 H 1S 0.03185 0.09930 0.18888 0.06815 0.00000
|
||
|
61 2S -0.06173 -0.21535 -0.32927 -0.18352 0.00000
|
||
|
62 3S -0.46402 -0.20746 -0.72668 -0.73380 0.00000
|
||
|
63 4S -0.20390 -0.01684 0.55322 -0.37195 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.60232
|
||
|
65 5PY -0.15623 -0.32440 -0.82165 0.63325 0.00000
|
||
|
66 5PZ -0.97514 -0.90119 0.34738 0.61830 0.00000
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 -0.69322
|
||
|
68 6PY 0.22617 0.42516 0.99724 -0.56049 0.00000
|
||
|
69 6PZ 1.01991 0.96894 -0.41101 -0.76019 0.00000
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.22068
|
||
|
71 7PY 0.10533 -0.08830 -0.20769 0.61561 0.00000
|
||
|
72 7PZ -0.52477 -0.41526 0.07546 0.06897 0.00000
|
||
|
73 8D 0 -0.09302 -0.00915 -0.10070 -0.56047 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 -0.05240
|
||
|
75 8D-1 -0.15689 -0.13601 0.00923 -0.03291 0.00000
|
||
|
76 8D+2 0.09891 0.01527 0.02991 0.13212 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.20218
|
||
|
78 9D 0 0.09312 0.07385 0.06911 0.24139 0.00000
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00093
|
||
|
80 9D-1 0.02993 -0.02006 0.04548 0.20564 0.00000
|
||
|
81 9D+2 0.00849 0.05818 0.04372 -0.05195 0.00000
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.02548
|
||
|
83 10F 0 -0.04438 -0.02534 0.03620 0.02148 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.01161
|
||
|
85 10F-1 -0.05300 -0.09861 -0.02637 0.09225 0.00000
|
||
|
86 10F+2 -0.04888 -0.03868 0.05869 0.08663 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.02105
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.11416
|
||
|
89 10F-3 -0.00347 -0.04089 -0.05843 0.09866 0.00000
|
||
|
90 3 H 1S -0.01592 0.09930 0.18888 -0.03408 0.05902
|
||
|
91 2S 0.03087 -0.21535 -0.32927 0.09176 -0.15893
|
||
|
92 3S 0.23201 -0.20746 -0.72668 0.36690 -0.63549
|
||
|
93 4S 0.10195 -0.01684 0.55322 0.18598 -0.32212
|
||
|
94 5PX 0.43422 -0.28094 -0.71157 -0.01339 0.62552
|
||
|
95 5PY 0.59586 0.16220 0.41082 0.61005 -0.01339
|
||
|
96 5PZ 0.48757 -0.90119 0.34738 -0.30915 0.53546
|
||
|
97 6PX -0.49028 0.36820 0.86364 -0.05747 -0.59367
|
||
|
98 6PY -0.62302 -0.21258 -0.49862 -0.66003 -0.05747
|
||
|
99 6PZ -0.50996 0.96894 -0.41101 0.38010 -0.65834
|
||
|
100 7PX 0.15815 -0.07647 -0.17987 -0.17101 0.51687
|
||
|
101 7PY 0.37926 0.04415 0.10385 0.31941 -0.17101
|
||
|
102 7PZ 0.26239 -0.41526 0.07546 -0.03449 0.05973
|
||
|
103 8D 0 0.04651 -0.00915 -0.10070 0.28024 -0.48538
|
||
|
104 8D+1 -0.05642 -0.11779 0.00800 -0.00844 -0.03778
|
||
|
105 8D-1 -0.25461 0.06800 -0.00462 -0.04753 -0.00844
|
||
|
106 8D+2 0.03064 -0.00764 -0.01496 0.18466 0.03033
|
||
|
107 8D-2 -0.03941 0.01323 0.02591 0.03033 0.14964
|
||
|
108 9D 0 -0.04656 0.07385 0.06911 -0.12070 0.20905
|
||
|
109 9D+1 0.03360 -0.01737 0.03938 -0.08945 0.15400
|
||
|
110 9D-1 0.08812 0.01003 -0.02274 0.05071 -0.08945
|
||
|
111 9D+2 0.02120 -0.02909 -0.02186 0.00612 0.03353
|
||
|
112 9D-2 0.00734 0.05039 0.03787 0.03353 -0.03259
|
||
|
113 10F 0 0.02219 -0.02534 0.03620 -0.01074 0.01861
|
||
|
114 10F+1 0.03015 -0.08540 -0.02284 -0.03492 0.07209
|
||
|
115 10F-1 -0.00078 0.04931 0.01318 0.03177 -0.03492
|
||
|
116 10F+2 0.01015 0.01934 -0.02934 0.03744 -0.02840
|
||
|
117 10F-2 0.03408 -0.03350 0.05083 -0.02840 0.07023
|
||
|
118 10F+3 -0.01976 0.00000 0.00000 -0.09886 -0.05708
|
||
|
119 10F-3 0.00173 -0.04089 -0.05843 -0.04933 0.08544
|
||
|
120 4 H 1S -0.01592 0.09930 0.18888 -0.03408 -0.05902
|
||
|
121 2S 0.03087 -0.21535 -0.32927 0.09176 0.15893
|
||
|
122 3S 0.23201 -0.20746 -0.72668 0.36690 0.63549
|
||
|
123 4S 0.10195 -0.01684 0.55322 0.18598 0.32212
|
||
|
124 5PX -0.43422 0.28094 0.71157 0.01339 0.62552
|
||
|
125 5PY 0.59586 0.16220 0.41082 0.61005 0.01339
|
||
|
126 5PZ 0.48757 -0.90119 0.34738 -0.30915 -0.53546
|
||
|
127 6PX 0.49028 -0.36820 -0.86364 0.05747 -0.59367
|
||
|
128 6PY -0.62302 -0.21258 -0.49862 -0.66003 0.05747
|
||
|
129 6PZ -0.50996 0.96894 -0.41101 0.38010 0.65834
|
||
|
130 7PX -0.15815 0.07647 0.17987 0.17101 0.51687
|
||
|
131 7PY 0.37926 0.04415 0.10385 0.31941 0.17101
|
||
|
132 7PZ 0.26239 -0.41526 0.07546 -0.03449 -0.05973
|
||
|
133 8D 0 0.04651 -0.00915 -0.10070 0.28024 0.48538
|
||
|
134 8D+1 0.05642 0.11779 -0.00800 0.00844 -0.03778
|
||
|
135 8D-1 -0.25461 0.06800 -0.00462 -0.04753 0.00844
|
||
|
136 8D+2 0.03064 -0.00764 -0.01496 0.18466 -0.03033
|
||
|
137 8D-2 0.03941 -0.01323 -0.02591 -0.03033 0.14964
|
||
|
138 9D 0 -0.04656 0.07385 0.06911 -0.12070 -0.20905
|
||
|
139 9D+1 -0.03360 0.01737 -0.03938 0.08945 0.15400
|
||
|
140 9D-1 0.08812 0.01003 -0.02274 0.05071 0.08945
|
||
|
141 9D+2 0.02120 -0.02909 -0.02186 0.00612 -0.03353
|
||
|
142 9D-2 -0.00734 -0.05039 -0.03787 -0.03353 -0.03259
|
||
|
143 10F 0 0.02219 -0.02534 0.03620 -0.01074 -0.01861
|
||
|
144 10F+1 -0.03015 0.08540 0.02284 0.03492 0.07209
|
||
|
145 10F-1 -0.00078 0.04931 0.01318 0.03177 0.03492
|
||
|
146 10F+2 0.01015 0.01934 -0.02934 0.03744 0.02840
|
||
|
147 10F-2 -0.03408 0.03350 -0.05083 0.02840 0.07023
|
||
|
148 10F+3 0.01976 0.00000 0.00000 0.09886 -0.05708
|
||
|
149 10F-3 0.00173 -0.04089 -0.05843 -0.04933 -0.08544
|
||
|
131 132 133 134 135
|
||
|
(A2)--V (E)--V (E)--V (A2)--V (A1)--V
|
||
|
Eigenvalues -- 8.30668 8.37248 8.37248 8.44947 8.48202
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.02400
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.29113
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.37025
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.61203
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.29306
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.08616
|
||
|
7 7PX 0.00000 0.34420 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.34420 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.11723
|
||
|
10 8PX 0.00000 0.40776 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.40776 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.12302
|
||
|
13 9PX 0.00000 -0.59550 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 -0.59550 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.26640
|
||
|
16 10PX 0.00000 -0.53436 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 -0.53436 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.14366
|
||
|
19 11PX 0.00000 -0.12112 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 -0.12112 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.02334
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.08467
|
||
|
23 12D+1 0.00000 0.15646 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.15646 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.28585 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.28585 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.04640
|
||
|
28 13D+1 0.00000 0.11321 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.11321 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.20857 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.20857 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.01628
|
||
|
33 14D+1 0.00000 -0.04294 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.04294 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 -0.07063 0.00000 0.00000
|
||
|
36 14D-2 0.00000 -0.07063 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.04289
|
||
|
38 15F+1 0.00000 -0.07559 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -0.07559 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 -0.06634 0.00000 0.00000
|
||
|
41 15F-2 0.00000 -0.06634 0.00000 0.00000 0.00000
|
||
|
42 15F+3 -0.17435 0.00000 0.00000 -0.06797 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.40647
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.06773
|
||
|
45 16F+1 0.00000 0.14645 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.14645 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.17006 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.17006 0.00000 0.00000 0.00000
|
||
|
49 16F+3 -0.01165 0.00000 0.00000 0.57654 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.08687
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 -0.04565
|
||
|
52 17G+1 0.00000 0.07399 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.07399 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 -0.07140 0.00000 0.00000
|
||
|
55 17G-2 0.00000 -0.07140 0.00000 0.00000 0.00000
|
||
|
56 17G+3 -0.02155 0.00000 0.00000 -0.47564 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.13142
|
||
|
58 17G+4 0.00000 0.00000 -0.30882 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.30882 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.04509 0.00000 0.09296
|
||
|
61 2S 0.00000 0.00000 -0.05545 0.00000 -0.18594
|
||
|
62 3S 0.00000 0.00000 0.68819 0.00000 -0.36780
|
||
|
63 4S 0.00000 0.00000 0.29783 0.00000 0.02368
|
||
|
64 5PX 0.19965 -0.50692 0.00000 -0.81157 0.00000
|
||
|
65 5PY 0.00000 0.00000 -0.34212 0.00000 -0.09889
|
||
|
66 5PZ 0.00000 0.00000 -0.28829 0.00000 -0.03632
|
||
|
67 6PX -0.21068 0.61174 0.00000 0.98934 0.00000
|
||
|
68 6PY 0.00000 0.00000 0.31872 0.00000 0.17186
|
||
|
69 6PZ 0.00000 0.00000 0.37420 0.00000 0.03605
|
||
|
70 7PX 0.01716 -0.20618 0.00000 -0.28085 0.00000
|
||
|
71 7PY 0.00000 0.00000 -0.43647 0.00000 0.06326
|
||
|
72 7PZ 0.00000 0.00000 -0.00918 0.00000 -0.08640
|
||
|
73 8D 0 0.00000 0.00000 -0.60398 0.00000 0.47422
|
||
|
74 8D+1 0.56274 0.32212 0.00000 0.32674 0.00000
|
||
|
75 8D-1 0.00000 0.00000 -0.26646 0.00000 0.22829
|
||
|
76 8D+2 0.00000 0.00000 0.48803 0.00000 -0.49514
|
||
|
77 8D-2 0.42027 0.02511 0.00000 -0.22604 0.00000
|
||
|
78 9D 0 0.00000 0.00000 0.41999 0.00000 -0.27473
|
||
|
79 9D+1 -0.31179 -0.13329 0.00000 -0.16625 0.00000
|
||
|
80 9D-1 0.00000 0.00000 0.04564 0.00000 -0.14627
|
||
|
81 9D+2 0.00000 0.00000 -0.30862 0.00000 0.34980
|
||
|
82 9D-2 -0.21117 -0.13928 0.00000 -0.12314 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.06959 0.00000 -0.02789
|
||
|
84 10F+1 -0.02504 0.03136 0.00000 -0.08520 0.00000
|
||
|
85 10F-1 0.00000 0.00000 -0.14982 0.00000 -0.00369
|
||
|
86 10F+2 0.00000 0.00000 -0.03953 0.00000 -0.00702
|
||
|
87 10F-2 0.01697 -0.02954 0.00000 -0.04371 0.00000
|
||
|
88 10F+3 -0.02020 -0.11208 0.00000 -0.20291 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00778 0.00000 -0.08577
|
||
|
90 3 H 1S 0.00000 0.03905 -0.02255 0.00000 0.09296
|
||
|
91 2S 0.00000 -0.04802 0.02772 0.00000 -0.18594
|
||
|
92 3S 0.00000 0.59599 -0.34410 0.00000 -0.36780
|
||
|
93 4S 0.00000 0.25793 -0.14892 0.00000 0.02368
|
||
|
94 5PX -0.09982 -0.38332 -0.07136 0.40579 -0.08564
|
||
|
95 5PY -0.17290 -0.07136 -0.46572 0.70284 0.04944
|
||
|
96 5PZ 0.00000 -0.24967 0.14414 0.00000 -0.03632
|
||
|
97 6PX 0.10534 0.39198 0.12688 -0.49467 0.14883
|
||
|
98 6PY 0.18245 0.12688 0.53848 -0.85679 -0.08593
|
||
|
99 6PZ 0.00000 0.32406 -0.18710 0.00000 0.03605
|
||
|
100 7PX -0.00858 -0.37890 0.09972 0.14043 0.05478
|
||
|
101 7PY -0.01487 0.09972 -0.26375 0.24322 -0.03163
|
||
|
102 7PZ 0.00000 -0.00795 0.00459 0.00000 -0.08640
|
||
|
103 8D 0 0.00000 -0.52306 0.30199 0.00000 0.47422
|
||
|
104 8D+1 -0.28137 -0.11932 0.25486 -0.16337 0.19770
|
||
|
105 8D-1 -0.48735 0.25486 0.17498 -0.28297 -0.11414
|
||
|
106 8D+2 -0.36397 -0.20045 0.14084 0.19576 0.24757
|
||
|
107 8D-2 -0.21014 0.37230 -0.20045 0.11302 -0.42880
|
||
|
108 9D 0 0.00000 0.36372 -0.21000 0.00000 -0.27473
|
||
|
109 9D+1 0.15590 0.00091 -0.07748 0.08312 -0.12668
|
||
|
110 9D-1 0.27002 -0.07748 -0.08856 0.14398 0.07314
|
||
|
111 9D+2 0.18288 0.07332 -0.18161 0.10664 -0.17490
|
||
|
112 9D-2 0.10558 -0.26628 0.07332 0.06157 0.30294
|
||
|
113 10F 0 0.00000 0.06027 -0.03479 0.00000 -0.02789
|
||
|
114 10F+1 0.01252 -0.10452 0.07845 0.04260 -0.00319
|
||
|
115 10F-1 0.02169 0.07845 -0.01394 0.07378 0.00184
|
||
|
116 10F+2 -0.01469 0.00432 -0.03204 0.03786 0.00351
|
||
|
117 10F-2 -0.00848 -0.03703 0.00432 0.02186 -0.00608
|
||
|
118 10F+3 -0.02020 0.05604 0.09706 -0.20291 0.00000
|
||
|
119 10F-3 0.00000 0.00674 -0.00389 0.00000 -0.08577
|
||
|
120 4 H 1S 0.00000 -0.03905 -0.02255 0.00000 0.09296
|
||
|
121 2S 0.00000 0.04802 0.02772 0.00000 -0.18594
|
||
|
122 3S 0.00000 -0.59599 -0.34410 0.00000 -0.36780
|
||
|
123 4S 0.00000 -0.25793 -0.14892 0.00000 0.02368
|
||
|
124 5PX -0.09982 -0.38332 0.07136 0.40579 0.08564
|
||
|
125 5PY 0.17290 0.07136 -0.46572 -0.70284 0.04944
|
||
|
126 5PZ 0.00000 0.24967 0.14414 0.00000 -0.03632
|
||
|
127 6PX 0.10534 0.39198 -0.12688 -0.49467 -0.14883
|
||
|
128 6PY -0.18245 -0.12688 0.53848 0.85679 -0.08593
|
||
|
129 6PZ 0.00000 -0.32406 -0.18710 0.00000 0.03605
|
||
|
130 7PX -0.00858 -0.37890 -0.09972 0.14043 -0.05478
|
||
|
131 7PY 0.01487 -0.09972 -0.26375 -0.24322 -0.03163
|
||
|
132 7PZ 0.00000 0.00795 0.00459 0.00000 -0.08640
|
||
|
133 8D 0 0.00000 0.52306 0.30199 0.00000 0.47422
|
||
|
134 8D+1 -0.28137 -0.11932 -0.25486 -0.16337 -0.19770
|
||
|
135 8D-1 0.48735 -0.25486 0.17498 0.28297 -0.11414
|
||
|
136 8D+2 0.36397 0.20045 0.14084 -0.19576 0.24757
|
||
|
137 8D-2 -0.21014 0.37230 0.20045 0.11302 0.42880
|
||
|
138 9D 0 0.00000 -0.36372 -0.21000 0.00000 -0.27473
|
||
|
139 9D+1 0.15590 0.00091 0.07748 0.08312 0.12668
|
||
|
140 9D-1 -0.27002 0.07748 -0.08856 -0.14398 0.07314
|
||
|
141 9D+2 -0.18288 -0.07332 -0.18161 -0.10664 -0.17490
|
||
|
142 9D-2 0.10558 -0.26628 -0.07332 0.06157 -0.30294
|
||
|
143 10F 0 0.00000 -0.06027 -0.03479 0.00000 -0.02789
|
||
|
144 10F+1 0.01252 -0.10452 -0.07845 0.04260 0.00319
|
||
|
145 10F-1 -0.02169 -0.07845 -0.01394 -0.07378 0.00184
|
||
|
146 10F+2 0.01469 -0.00432 -0.03204 -0.03786 0.00351
|
||
|
147 10F-2 -0.00848 -0.03703 -0.00432 0.02186 0.00608
|
||
|
148 10F+3 -0.02020 0.05604 -0.09706 -0.20291 0.00000
|
||
|
149 10F-3 0.00000 -0.00674 -0.00389 0.00000 -0.08577
|
||
|
136 137 138 139 140
|
||
|
(E)--V (E)--V (E)--V (E)--V (A2)--V
|
||
|
Eigenvalues -- 8.48943 8.48943 8.91834 8.91834 8.95608
|
||
|
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 7PX -0.09322 0.00000 -0.25767 0.00000 0.00000
|
||
|
8 7PY 0.00000 -0.09322 0.00000 -0.25767 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX -0.11035 0.00000 -0.28793 0.00000 0.00000
|
||
|
11 8PY 0.00000 -0.11035 0.00000 -0.28793 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.18977 0.00000 0.50266 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.18977 0.00000 0.50266 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.25375 0.00000 0.09998 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.25375 0.00000 0.09998 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.09768 0.00000 -0.03685 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.09768 0.00000 -0.03685 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.02436 0.00000 0.15533 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.02436 0.00000 0.15533 0.00000
|
||
|
25 12D+2 0.00000 -0.30134 0.00000 0.11552 0.00000
|
||
|
26 12D-2 -0.30134 0.00000 0.11552 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 -0.06409 0.00000 0.83371 0.00000 0.00000
|
||
|
29 13D-1 0.00000 -0.06409 0.00000 0.83371 0.00000
|
||
|
30 13D+2 0.00000 0.15033 0.00000 0.10791 0.00000
|
||
|
31 13D-2 0.15033 0.00000 0.10791 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 -0.01017 0.00000 -0.04368 0.00000 0.00000
|
||
|
34 14D-1 0.00000 -0.01017 0.00000 -0.04368 0.00000
|
||
|
35 14D+2 0.00000 0.01594 0.00000 -0.01144 0.00000
|
||
|
36 14D-2 0.01594 0.00000 -0.01144 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 -0.09024 0.00000 -0.38489 0.00000 0.00000
|
||
|
39 15F-1 0.00000 -0.09024 0.00000 -0.38489 0.00000
|
||
|
40 15F+2 0.00000 0.24942 0.00000 -0.44922 0.00000
|
||
|
41 15F-2 0.24942 0.00000 -0.44922 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.94544
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.02930 0.00000 -0.46380 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.02930 0.00000 -0.46380 0.00000
|
||
|
47 16F+2 0.00000 -0.03496 0.00000 -0.43196 0.00000
|
||
|
48 16F-2 -0.03496 0.00000 -0.43196 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 1.06865
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 -0.01954 0.00000 -0.06365 0.00000 0.00000
|
||
|
53 17G-1 0.00000 -0.01954 0.00000 -0.06365 0.00000
|
||
|
54 17G+2 0.00000 -0.22159 0.00000 0.38275 0.00000
|
||
|
55 17G-2 -0.22159 0.00000 0.38275 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.72576
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.27198 0.00000 0.27245 0.00000
|
||
|
59 17G-4 -0.27198 0.00000 -0.27245 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 -0.00163 0.00000 -0.07089 0.00000
|
||
|
61 2S 0.00000 -0.05008 0.00000 0.08922 0.00000
|
||
|
62 3S 0.00000 -0.24771 0.00000 0.17882 0.00000
|
||
|
63 4S 0.00000 -0.21678 0.00000 0.01222 0.00000
|
||
|
64 5PX 0.42094 0.00000 0.10438 0.00000 -0.44002
|
||
|
65 5PY 0.00000 0.14662 0.00000 0.22608 0.00000
|
||
|
66 5PZ 0.00000 -0.25269 0.00000 0.22834 0.00000
|
||
|
67 6PX -0.53796 0.00000 -0.14139 0.00000 0.60469
|
||
|
68 6PY 0.00000 -0.12210 0.00000 -0.27093 0.00000
|
||
|
69 6PZ 0.00000 0.29779 0.00000 -0.29263 0.00000
|
||
|
70 7PX 0.22611 0.00000 -0.29782 0.00000 0.71692
|
||
|
71 7PY 0.00000 0.13958 0.00000 -0.18744 0.00000
|
||
|
72 7PZ 0.00000 -0.12731 0.00000 -0.81874 0.00000
|
||
|
73 8D 0 0.00000 0.10872 0.00000 0.43799 0.00000
|
||
|
74 8D+1 0.90847 0.00000 0.08747 0.00000 -0.33793
|
||
|
75 8D-1 0.00000 0.01892 0.00000 -0.85045 0.00000
|
||
|
76 8D+2 0.00000 -0.24002 0.00000 0.32076 0.00000
|
||
|
77 8D-2 0.17633 0.00000 -0.27158 0.00000 0.57938
|
||
|
78 9D 0 0.00000 -0.07733 0.00000 -0.54361 0.00000
|
||
|
79 9D+1 -0.65060 0.00000 -0.08930 0.00000 0.36437
|
||
|
80 9D-1 0.00000 -0.05626 0.00000 0.98903 0.00000
|
||
|
81 9D+2 0.00000 0.19537 0.00000 -0.35177 0.00000
|
||
|
82 9D-2 -0.01357 0.00000 0.36999 0.00000 -0.92060
|
||
|
83 10F 0 0.00000 -0.05759 0.00000 0.08392 0.00000
|
||
|
84 10F+1 -0.06117 0.00000 0.02710 0.00000 -0.07637
|
||
|
85 10F-1 0.00000 0.02528 0.00000 0.25616 0.00000
|
||
|
86 10F+2 0.00000 -0.01205 0.00000 0.21792 0.00000
|
||
|
87 10F-2 0.17889 0.00000 0.03156 0.00000 -0.14044
|
||
|
88 10F+3 0.02976 0.00000 0.13617 0.00000 -0.35499
|
||
|
89 10F-3 0.00000 -0.08619 0.00000 0.11246 0.00000
|
||
|
90 3 H 1S -0.00141 0.00081 -0.06139 0.03545 0.00000
|
||
|
91 2S -0.04337 0.02504 0.07727 -0.04461 0.00000
|
||
|
92 3S -0.21452 0.12385 0.15487 -0.08941 0.00000
|
||
|
93 4S -0.18774 0.10839 0.01058 -0.00611 0.00000
|
||
|
94 5PX 0.21520 0.11878 0.19566 -0.05270 0.22001
|
||
|
95 5PY 0.11878 0.35236 -0.05270 0.13481 0.38107
|
||
|
96 5PZ -0.21883 0.12634 0.19775 -0.11417 0.00000
|
||
|
97 6PX -0.22606 -0.18007 -0.23854 0.05609 -0.30235
|
||
|
98 6PY -0.18007 -0.43399 0.05609 -0.17378 -0.52368
|
||
|
99 6PZ 0.25790 -0.14890 -0.25343 0.14632 0.00000
|
||
|
100 7PX 0.16122 0.03747 -0.21503 -0.04780 -0.35846
|
||
|
101 7PY 0.03747 0.20448 -0.04780 -0.27022 -0.62087
|
||
|
102 7PZ -0.11026 0.06366 -0.70905 0.40937 0.00000
|
||
|
103 8D 0 0.09415 -0.05436 0.37931 -0.21899 0.00000
|
||
|
104 8D+1 0.24131 0.38519 -0.61597 0.40613 0.16897
|
||
|
105 8D-1 0.38519 0.68608 0.40613 -0.14701 0.29266
|
||
|
106 8D+2 0.18029 0.07225 -0.25649 -0.12350 -0.50176
|
||
|
107 8D-2 -0.13593 0.18029 0.17268 -0.25649 -0.28969
|
||
|
108 9D 0 -0.06697 0.03867 -0.47078 0.27180 0.00000
|
||
|
109 9D+1 -0.20485 -0.25736 0.71945 -0.46693 -0.18219
|
||
|
110 9D-1 -0.25736 -0.50201 -0.46693 0.18028 -0.31555
|
||
|
111 9D+2 -0.09047 0.03867 0.31253 0.18955 0.79726
|
||
|
112 9D-2 0.14314 -0.09047 -0.17133 0.31253 0.46030
|
||
|
113 10F 0 -0.04987 0.02879 0.07268 -0.04196 0.00000
|
||
|
114 10F+1 0.00367 -0.03743 0.19890 -0.09919 0.03818
|
||
|
115 10F-1 -0.03743 -0.03956 -0.09919 0.08437 0.06614
|
||
|
116 10F+2 0.08268 0.13115 -0.08070 0.07815 0.12163
|
||
|
117 10F-2 0.03568 0.08268 0.17133 -0.08070 0.07022
|
||
|
118 10F+3 -0.01488 -0.02578 -0.06809 -0.11793 -0.35499
|
||
|
119 10F-3 -0.07464 0.04309 0.09740 -0.05623 0.00000
|
||
|
120 4 H 1S 0.00141 0.00081 0.06139 0.03545 0.00000
|
||
|
121 2S 0.04337 0.02504 -0.07727 -0.04461 0.00000
|
||
|
122 3S 0.21452 0.12385 -0.15487 -0.08941 0.00000
|
||
|
123 4S 0.18774 0.10839 -0.01058 -0.00611 0.00000
|
||
|
124 5PX 0.21520 -0.11878 0.19566 0.05270 0.22001
|
||
|
125 5PY -0.11878 0.35236 0.05270 0.13481 -0.38107
|
||
|
126 5PZ 0.21883 0.12634 -0.19775 -0.11417 0.00000
|
||
|
127 6PX -0.22606 0.18007 -0.23854 -0.05609 -0.30235
|
||
|
128 6PY 0.18007 -0.43399 -0.05609 -0.17378 0.52368
|
||
|
129 6PZ -0.25790 -0.14890 0.25343 0.14632 0.00000
|
||
|
130 7PX 0.16122 -0.03747 -0.21503 0.04780 -0.35846
|
||
|
131 7PY -0.03747 0.20448 0.04780 -0.27022 0.62087
|
||
|
132 7PZ 0.11026 0.06366 0.70905 0.40937 0.00000
|
||
|
133 8D 0 -0.09415 -0.05436 -0.37931 -0.21899 0.00000
|
||
|
134 8D+1 0.24131 -0.38519 -0.61597 -0.40613 0.16897
|
||
|
135 8D-1 -0.38519 0.68608 -0.40613 -0.14701 -0.29266
|
||
|
136 8D+2 -0.18029 0.07225 0.25649 -0.12350 0.50176
|
||
|
137 8D-2 -0.13593 -0.18029 0.17268 0.25649 -0.28969
|
||
|
138 9D 0 0.06697 0.03867 0.47078 0.27180 0.00000
|
||
|
139 9D+1 -0.20485 0.25736 0.71945 0.46693 -0.18219
|
||
|
140 9D-1 0.25736 -0.50201 0.46693 0.18028 0.31555
|
||
|
141 9D+2 0.09047 0.03867 -0.31253 0.18955 -0.79726
|
||
|
142 9D-2 0.14314 0.09047 -0.17133 -0.31253 0.46030
|
||
|
143 10F 0 0.04987 0.02879 -0.07268 -0.04196 0.00000
|
||
|
144 10F+1 0.00367 0.03743 0.19890 0.09919 0.03818
|
||
|
145 10F-1 0.03743 -0.03956 0.09919 0.08437 -0.06614
|
||
|
146 10F+2 -0.08268 0.13115 0.08070 0.07815 -0.12163
|
||
|
147 10F-2 0.03568 -0.08268 0.17133 0.08070 0.07022
|
||
|
148 10F+3 -0.01488 0.02578 -0.06809 0.11793 -0.35499
|
||
|
149 10F-3 0.07464 0.04309 -0.09740 -0.05623 0.00000
|
||
|
141 142 143 144 145
|
||
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 8.98302 9.07963 9.07963 9.30520 9.30520
|
||
|
1 1 Si 1S -0.00148 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.04161 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.02290 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.24713 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.94765 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.06236 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.33188 0.00000 -0.13987
|
||
|
8 7PY 0.00000 -0.33188 0.00000 -0.13987 0.00000
|
||
|
9 7PZ -0.45894 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.37613 0.00000 -0.25098
|
||
|
11 8PY 0.00000 -0.37613 0.00000 -0.25098 0.00000
|
||
|
12 8PZ -0.50303 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.49234 0.00000 -1.28319
|
||
|
14 9PY 0.00000 0.49234 0.00000 -1.28319 0.00000
|
||
|
15 9PZ 0.78854 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 -0.02628 0.00000 -1.87200
|
||
|
17 10PY 0.00000 -0.02628 0.00000 -1.87200 0.00000
|
||
|
18 10PZ 0.42293 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 -0.08210 0.00000 -0.17534
|
||
|
20 11PY 0.00000 -0.08210 0.00000 -0.17534 0.00000
|
||
|
21 11PZ -0.02168 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 -0.15603 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.01972 0.00000 0.30805
|
||
|
24 12D-1 0.00000 0.01972 0.00000 0.30805 0.00000
|
||
|
25 12D+2 0.00000 0.36148 0.00000 0.34341 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.36148 0.00000 0.34341
|
||
|
27 13D 0 -0.90388 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 -0.44854 0.00000 0.42786
|
||
|
29 13D-1 0.00000 -0.44854 0.00000 0.42786 0.00000
|
||
|
30 13D+2 0.00000 1.22113 0.00000 0.51110 0.00000
|
||
|
31 13D-2 0.00000 0.00000 1.22113 0.00000 0.51110
|
||
|
32 14D 0 0.02697 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.04708 0.00000 0.23567
|
||
|
34 14D-1 0.00000 0.04708 0.00000 0.23567 0.00000
|
||
|
35 14D+2 0.00000 -0.03450 0.00000 0.37880 0.00000
|
||
|
36 14D-2 0.00000 0.00000 -0.03450 0.00000 0.37880
|
||
|
37 15F 0 -0.15393 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.08140 0.00000 -0.02423
|
||
|
39 15F-1 0.00000 0.08140 0.00000 -0.02423 0.00000
|
||
|
40 15F+2 0.00000 -0.30891 0.00000 0.01016 0.00000
|
||
|
41 15F-2 0.00000 0.00000 -0.30891 0.00000 0.01016
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 -0.36668 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.23011 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00812 0.00000 -0.06524
|
||
|
46 16F-1 0.00000 0.00812 0.00000 -0.06524 0.00000
|
||
|
47 16F+2 0.00000 -0.18970 0.00000 -0.05872 0.00000
|
||
|
48 16F-2 0.00000 0.00000 -0.18970 0.00000 -0.05872
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 -0.26290 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.37611 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.09524 0.00000 0.15614
|
||
|
53 17G-1 0.00000 0.09524 0.00000 0.15614 0.00000
|
||
|
54 17G+2 0.00000 -0.07684 0.00000 0.03180 0.00000
|
||
|
55 17G-2 0.00000 0.00000 -0.07684 0.00000 0.03180
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 -0.21232 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.32941 0.00000 0.30602 0.00000
|
||
|
59 17G-4 0.00000 0.00000 -0.32941 0.00000 -0.30602
|
||
|
60 2 H 1S 0.03625 -0.03135 0.00000 0.50516 0.00000
|
||
|
61 2S -0.03370 -0.02031 0.00000 -1.52479 0.00000
|
||
|
62 3S -0.38911 0.56533 0.00000 3.25381 0.00000
|
||
|
63 4S -0.01011 0.10759 0.00000 0.54889 0.00000
|
||
|
64 5PX 0.00000 0.00000 0.13518 0.00000 0.11539
|
||
|
65 5PY -0.02565 0.11851 0.00000 0.04585 0.00000
|
||
|
66 5PZ 0.14742 -0.01869 0.00000 0.01413 0.00000
|
||
|
67 6PX 0.00000 0.00000 -0.12189 0.00000 -0.22822
|
||
|
68 6PY 0.03545 -0.12923 0.00000 0.26503 0.00000
|
||
|
69 6PZ -0.16996 -0.02249 0.00000 -0.13368 0.00000
|
||
|
70 7PX 0.00000 0.00000 -0.90989 0.00000 0.15299
|
||
|
71 7PY -0.05640 -0.06835 0.00000 -1.95465 0.00000
|
||
|
72 7PZ -0.60523 0.27451 0.00000 0.56160 0.00000
|
||
|
73 8D 0 0.41846 -0.18608 0.00000 0.41486 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.16969 0.00000 0.09194
|
||
|
75 8D-1 -0.62579 0.31216 0.00000 0.50636 0.00000
|
||
|
76 8D+2 0.10528 0.04917 0.00000 0.84722 0.00000
|
||
|
77 8D-2 0.00000 0.00000 -1.01936 0.00000 0.14907
|
||
|
78 9D 0 -0.45404 0.15122 0.00000 -0.50041 0.00000
|
||
|
79 9D+1 0.00000 0.00000 -0.23972 0.00000 -0.14063
|
||
|
80 9D-1 0.70585 -0.29597 0.00000 -0.54909 0.00000
|
||
|
81 9D+2 -0.13785 -0.02947 0.00000 -0.97906 0.00000
|
||
|
82 9D-2 0.00000 0.00000 1.13526 0.00000 -0.06075
|
||
|
83 10F 0 0.08720 -0.06494 0.00000 -0.11717 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.04283 0.00000 -0.03140
|
||
|
85 10F-1 0.17706 -0.03090 0.00000 0.11948 0.00000
|
||
|
86 10F+2 0.12524 -0.01925 0.00000 -0.11690 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.12021 0.00000 0.07186
|
||
|
88 10F+3 0.00000 0.00000 0.25799 0.00000 0.00812
|
||
|
89 10F-3 0.03141 0.02373 0.00000 0.19467 0.00000
|
||
|
90 3 H 1S 0.03625 0.01568 -0.02715 -0.25258 0.43748
|
||
|
91 2S -0.03370 0.01016 -0.01759 0.76240 -1.32051
|
||
|
92 3S -0.38911 -0.28266 0.48959 -1.62690 2.81788
|
||
|
93 4S -0.01011 -0.05380 0.09318 -0.27444 0.47535
|
||
|
94 5PX -0.02222 0.00722 0.12268 0.03011 0.06323
|
||
|
95 5PY 0.01283 0.13102 0.00722 0.09801 0.03011
|
||
|
96 5PZ 0.14742 0.00935 -0.01619 -0.00706 0.01223
|
||
|
97 6PX 0.03070 0.00318 -0.12739 -0.21359 0.14172
|
||
|
98 6PY -0.01773 -0.12372 0.00318 -0.10491 -0.21359
|
||
|
99 6PZ -0.16996 0.01124 -0.01947 0.06684 -0.11577
|
||
|
100 7PX -0.04884 -0.36440 -0.27873 0.91264 -1.42774
|
||
|
101 7PY 0.02820 -0.69951 -0.36440 -0.37392 0.91264
|
||
|
102 7PZ -0.60523 -0.13726 0.23774 -0.28080 0.48636
|
||
|
103 8D 0 0.41846 0.09304 -0.16115 -0.20743 0.35928
|
||
|
104 8D+1 -0.54195 -0.06169 0.27654 -0.17945 0.40276
|
||
|
105 8D-1 0.31289 0.20530 -0.06169 0.19555 -0.17945
|
||
|
106 8D+2 -0.05264 -0.75222 -0.46269 0.32361 -0.30231
|
||
|
107 8D-2 0.09117 -0.46269 -0.21796 -0.30231 0.67268
|
||
|
108 9D 0 -0.45404 -0.07561 0.13096 0.25021 -0.43337
|
||
|
109 9D+1 0.61128 0.02436 -0.28191 0.17687 -0.44697
|
||
|
110 9D-1 -0.35292 -0.25378 0.02436 -0.24275 0.17687
|
||
|
111 9D+2 0.06892 0.84407 0.50434 -0.29033 0.39764
|
||
|
112 9D-2 -0.11938 0.50434 0.26171 0.39764 -0.74948
|
||
|
113 10F 0 0.08720 0.03247 -0.05624 0.05858 -0.10147
|
||
|
114 10F+1 0.15334 0.03193 -0.01247 -0.06533 0.08176
|
||
|
115 10F-1 -0.08853 0.02440 0.03193 0.00632 -0.06533
|
||
|
116 10F+2 -0.06262 0.08534 0.06039 0.02467 0.08174
|
||
|
117 10F-2 0.10846 0.06039 0.01561 0.08174 -0.06971
|
||
|
118 10F+3 0.00000 -0.22342 -0.12899 -0.00703 -0.00406
|
||
|
119 10F-3 0.03141 -0.01187 0.02055 -0.09734 0.16859
|
||
|
120 4 H 1S 0.03625 0.01568 0.02715 -0.25258 -0.43748
|
||
|
121 2S -0.03370 0.01016 0.01759 0.76240 1.32051
|
||
|
122 3S -0.38911 -0.28266 -0.48959 -1.62690 -2.81788
|
||
|
123 4S -0.01011 -0.05380 -0.09318 -0.27444 -0.47535
|
||
|
124 5PX 0.02222 -0.00722 0.12268 -0.03011 0.06323
|
||
|
125 5PY 0.01283 0.13102 -0.00722 0.09801 -0.03011
|
||
|
126 5PZ 0.14742 0.00935 0.01619 -0.00706 -0.01223
|
||
|
127 6PX -0.03070 -0.00318 -0.12739 0.21359 0.14172
|
||
|
128 6PY -0.01773 -0.12372 -0.00318 -0.10491 0.21359
|
||
|
129 6PZ -0.16996 0.01124 0.01947 0.06684 0.11577
|
||
|
130 7PX 0.04884 0.36440 -0.27873 -0.91264 -1.42774
|
||
|
131 7PY 0.02820 -0.69951 0.36440 -0.37392 -0.91264
|
||
|
132 7PZ -0.60523 -0.13726 -0.23774 -0.28080 -0.48636
|
||
|
133 8D 0 0.41846 0.09304 0.16115 -0.20743 -0.35928
|
||
|
134 8D+1 0.54195 0.06169 0.27654 0.17945 0.40276
|
||
|
135 8D-1 0.31289 0.20530 0.06169 0.19555 0.17945
|
||
|
136 8D+2 -0.05264 -0.75222 0.46269 0.32361 0.30231
|
||
|
137 8D-2 -0.09117 0.46269 -0.21796 0.30231 0.67268
|
||
|
138 9D 0 -0.45404 -0.07561 -0.13096 0.25021 0.43337
|
||
|
139 9D+1 -0.61128 -0.02436 -0.28191 -0.17687 -0.44697
|
||
|
140 9D-1 -0.35292 -0.25378 -0.02436 -0.24275 -0.17687
|
||
|
141 9D+2 0.06892 0.84407 -0.50434 -0.29033 -0.39764
|
||
|
142 9D-2 0.11938 -0.50434 0.26171 -0.39764 -0.74948
|
||
|
143 10F 0 0.08720 0.03247 0.05624 0.05858 0.10147
|
||
|
144 10F+1 -0.15334 -0.03193 -0.01247 0.06533 0.08176
|
||
|
145 10F-1 -0.08853 0.02440 -0.03193 0.00632 0.06533
|
||
|
146 10F+2 -0.06262 0.08534 -0.06039 0.02467 -0.08174
|
||
|
147 10F-2 -0.10846 -0.06039 0.01561 -0.08174 -0.06971
|
||
|
148 10F+3 0.00000 0.22342 -0.12899 0.00703 -0.00406
|
||
|
149 10F-3 0.03141 -0.01187 -0.02055 -0.09734 -0.16859
|
||
|
146 147 148 149
|
||
|
(A1)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 9.43380 10.45911 10.45911 13.00116
|
||
|
1 1 Si 1S 0.03099 0.00000 0.00000 0.46789
|
||
|
2 2S 0.09705 0.00000 0.00000 3.79549
|
||
|
3 3S 0.54025 0.00000 0.00000 6.61641
|
||
|
4 4S 0.09413 0.00000 0.00000 1.64886
|
||
|
5 5S 6.59061 0.00000 0.00000 14.11520
|
||
|
6 6S 1.11965 0.00000 0.00000 1.72356
|
||
|
7 7PX 0.00000 3.06355 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 3.06355 0.00000
|
||
|
9 7PZ 0.04203 0.00000 0.00000 1.20053
|
||
|
10 8PX 0.00000 3.24162 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 3.24162 0.00000
|
||
|
12 8PZ 0.01190 0.00000 0.00000 1.23015
|
||
|
13 9PX 0.00000 -7.21547 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 -7.21547 0.00000
|
||
|
15 9PZ -0.79763 0.00000 0.00000 -3.13206
|
||
|
16 10PX 0.00000 -7.82184 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 -7.82184 0.00000
|
||
|
18 10PZ -1.56335 0.00000 0.00000 -3.12505
|
||
|
19 11PX 0.00000 -0.23766 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 -0.23766 0.00000
|
||
|
21 11PZ -0.03828 0.00000 0.00000 -0.01085
|
||
|
22 12D 0 -0.36176 0.00000 0.00000 -0.68420
|
||
|
23 12D+1 0.00000 0.96237 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.96237 0.00000
|
||
|
25 12D+2 0.00000 0.00000 1.57202 0.00000
|
||
|
26 12D-2 0.00000 1.57202 0.00000 0.00000
|
||
|
27 13D 0 -0.76561 0.00000 0.00000 -2.82775
|
||
|
28 13D+1 0.00000 3.30119 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 3.30119 0.00000
|
||
|
30 13D+2 0.00000 0.00000 4.97050 0.00000
|
||
|
31 13D-2 0.00000 4.97050 0.00000 0.00000
|
||
|
32 14D 0 -0.13828 0.00000 0.00000 -0.20038
|
||
|
33 14D+1 0.00000 0.04702 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.04702 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.06994 0.00000
|
||
|
36 14D-2 0.00000 0.06994 0.00000 0.00000
|
||
|
37 15F 0 0.23178 0.00000 0.00000 0.79901
|
||
|
38 15F+1 0.00000 0.62728 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.62728 0.00000
|
||
|
40 15F+2 0.00000 0.00000 -1.09905 0.00000
|
||
|
41 15F-2 0.00000 -1.09905 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 -0.22398 0.00000 0.00000 -1.33536
|
||
|
44 16F 0 0.01170 0.00000 0.00000 1.12290
|
||
|
45 16F+1 0.00000 0.72911 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.72911 0.00000
|
||
|
47 16F+2 0.00000 0.00000 -0.97157 0.00000
|
||
|
48 16F-2 0.00000 -0.97157 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 -0.02879 0.00000 0.00000 -1.90054
|
||
|
51 17G 0 0.00720 0.00000 0.00000 0.00443
|
||
|
52 17G+1 0.00000 -0.63410 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 -0.63410 0.00000
|
||
|
54 17G+2 0.00000 0.00000 -0.18259 0.00000
|
||
|
55 17G-2 0.00000 -0.18259 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 -0.30991 0.00000 0.00000 0.80690
|
||
|
58 17G+4 0.00000 0.00000 -0.88535 0.00000
|
||
|
59 17G-4 0.00000 0.88535 0.00000 0.00000
|
||
|
60 2 H 1S -0.45137 0.00000 -0.65673 0.33090
|
||
|
61 2S 1.36087 0.00000 0.80267 -0.27223
|
||
|
62 3S -3.47254 0.00000 10.39557 -6.62687
|
||
|
63 4S -0.46917 0.00000 1.10909 -0.57819
|
||
|
64 5PX 0.00000 -0.08546 0.00000 0.00000
|
||
|
65 5PY 0.02503 0.00000 1.11702 -0.59294
|
||
|
66 5PZ 0.05131 0.00000 -0.39113 0.18051
|
||
|
67 6PX 0.00000 0.19443 0.00000 0.00000
|
||
|
68 6PY -0.31357 0.00000 -2.59479 1.51728
|
||
|
69 6PZ -0.02191 0.00000 0.90212 -0.45357
|
||
|
70 7PX 0.00000 -0.00172 0.00000 0.00000
|
||
|
71 7PY 1.95936 0.00000 -4.07361 2.91552
|
||
|
72 7PZ -0.52265 0.00000 1.34146 -0.86525
|
||
|
73 8D 0 -0.37536 0.00000 0.07918 -0.06181
|
||
|
74 8D+1 0.00000 -0.03377 0.00000 0.00000
|
||
|
75 8D-1 -0.35858 0.00000 0.13573 -0.07790
|
||
|
76 8D+2 -0.56942 0.00000 0.21537 -0.12918
|
||
|
77 8D-2 0.00000 -0.00292 0.00000 0.00000
|
||
|
78 9D 0 0.41149 0.00000 -0.55692 0.49754
|
||
|
79 9D+1 0.00000 0.13910 0.00000 0.00000
|
||
|
80 9D-1 0.46214 0.00000 -0.93540 0.60095
|
||
|
81 9D+2 0.65514 0.00000 -1.34204 1.05554
|
||
|
82 9D-2 0.00000 -0.16085 0.00000 0.00000
|
||
|
83 10F 0 0.04834 0.00000 -0.10350 0.10699
|
||
|
84 10F+1 0.00000 0.02315 0.00000 0.00000
|
||
|
85 10F-1 -0.05716 0.00000 0.03664 -0.10408
|
||
|
86 10F+2 0.08898 0.00000 -0.18106 0.14699
|
||
|
87 10F-2 0.00000 -0.11558 0.00000 0.00000
|
||
|
88 10F+3 0.00000 -0.08203 0.00000 0.00000
|
||
|
89 10F-3 -0.03989 0.00000 0.15738 -0.24595
|
||
|
90 3 H 1S -0.45137 -0.56875 0.32837 0.33090
|
||
|
91 2S 1.36087 0.69513 -0.40134 -0.27223
|
||
|
92 3S -3.47254 9.00282 -5.19778 -6.62687
|
||
|
93 4S -0.46917 0.96050 -0.55455 -0.57819
|
||
|
94 5PX 0.02168 0.81640 -0.52069 -0.51350
|
||
|
95 5PY -0.01252 -0.52069 0.21516 0.29647
|
||
|
96 5PZ 0.05131 -0.33873 0.19557 0.18051
|
||
|
97 6PX -0.27156 -1.89749 1.20777 1.31400
|
||
|
98 6PY 0.15679 1.20777 -0.50288 -0.75864
|
||
|
99 6PZ -0.02191 0.78126 -0.45106 -0.45357
|
||
|
100 7PX 1.69685 -3.05564 1.76318 2.52491
|
||
|
101 7PY -0.97968 1.76318 -1.01969 -1.45776
|
||
|
102 7PZ -0.52265 1.16174 -0.67073 -0.86525
|
||
|
103 8D 0 -0.37536 0.06857 -0.03959 -0.06181
|
||
|
104 8D+1 -0.31054 0.09336 -0.07340 -0.06746
|
||
|
105 8D-1 0.17929 -0.07340 0.00861 0.03895
|
||
|
106 8D+2 0.28471 -0.09452 0.05165 0.06459
|
||
|
107 8D-2 -0.49314 0.16080 -0.09452 -0.11188
|
||
|
108 9D 0 0.41149 -0.48231 0.27846 0.49754
|
||
|
109 9D+1 0.40023 -0.66678 0.46528 0.52044
|
||
|
110 9D-1 -0.23107 0.46528 -0.12952 -0.30047
|
||
|
111 9D+2 -0.32757 0.51147 -0.45615 -0.52777
|
||
|
112 9D-2 0.56737 -1.04674 0.51147 0.91413
|
||
|
113 10F 0 0.04834 -0.08963 0.05175 0.10699
|
||
|
114 10F+1 -0.04950 0.03326 -0.00584 -0.09014
|
||
|
115 10F-1 0.02858 -0.00584 0.02652 0.05204
|
||
|
116 10F+2 -0.04449 0.02835 -0.13195 -0.07350
|
||
|
117 10F-2 0.07706 -0.16469 0.02835 0.12730
|
||
|
118 10F+3 0.00000 0.04101 0.07104 0.00000
|
||
|
119 10F-3 -0.03989 0.13630 -0.07869 -0.24595
|
||
|
120 4 H 1S -0.45137 0.56875 0.32837 0.33090
|
||
|
121 2S 1.36087 -0.69513 -0.40134 -0.27223
|
||
|
122 3S -3.47254 -9.00282 -5.19778 -6.62687
|
||
|
123 4S -0.46917 -0.96050 -0.55455 -0.57819
|
||
|
124 5PX -0.02168 0.81640 0.52069 0.51350
|
||
|
125 5PY -0.01252 0.52069 0.21516 0.29647
|
||
|
126 5PZ 0.05131 0.33873 0.19557 0.18051
|
||
|
127 6PX 0.27156 -1.89749 -1.20777 -1.31400
|
||
|
128 6PY 0.15679 -1.20777 -0.50288 -0.75864
|
||
|
129 6PZ -0.02191 -0.78126 -0.45106 -0.45357
|
||
|
130 7PX -1.69685 -3.05564 -1.76318 -2.52491
|
||
|
131 7PY -0.97968 -1.76318 -1.01969 -1.45776
|
||
|
132 7PZ -0.52265 -1.16174 -0.67073 -0.86525
|
||
|
133 8D 0 -0.37536 -0.06857 -0.03959 -0.06181
|
||
|
134 8D+1 0.31054 0.09336 0.07340 0.06746
|
||
|
135 8D-1 0.17929 0.07340 0.00861 0.03895
|
||
|
136 8D+2 0.28471 0.09452 0.05165 0.06459
|
||
|
137 8D-2 0.49314 0.16080 0.09452 0.11188
|
||
|
138 9D 0 0.41149 0.48231 0.27846 0.49754
|
||
|
139 9D+1 -0.40023 -0.66678 -0.46528 -0.52044
|
||
|
140 9D-1 -0.23107 -0.46528 -0.12952 -0.30047
|
||
|
141 9D+2 -0.32757 -0.51147 -0.45615 -0.52777
|
||
|
142 9D-2 -0.56737 -1.04674 -0.51147 -0.91413
|
||
|
143 10F 0 0.04834 0.08963 0.05175 0.10699
|
||
|
144 10F+1 0.04950 0.03326 0.00584 0.09014
|
||
|
145 10F-1 0.02858 0.00584 0.02652 0.05204
|
||
|
146 10F+2 -0.04449 -0.02835 -0.13195 -0.07350
|
||
|
147 10F-2 -0.07706 -0.16469 -0.02835 -0.12730
|
||
|
148 10F+3 0.00000 0.04101 -0.07104 0.00000
|
||
|
149 10F-3 -0.03989 -0.13630 -0.07869 -0.24595
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07583
|
||
|
2 2S -0.15227 0.29079
|
||
|
3 3S 0.15566 -0.31341 0.37381
|
||
|
4 4S 0.00382 -0.01083 0.05287 0.04764
|
||
|
5 5S 0.03411 -0.07218 0.16973 0.10759 0.25626
|
||
|
6 6S 0.01028 -0.02251 0.06066 0.04116 0.11041
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ -0.00292 0.00593 -0.01700 -0.00843 -0.04541
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ -0.00026 0.00041 -0.00124 -0.00045 -0.00383
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00412 -0.00860 0.02351 0.01496 0.05325
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00903 -0.01914 0.05192 0.03358 0.11021
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00463 -0.00987 0.02568 0.01636 0.05158
|
||
|
22 12D 0 0.00140 -0.00297 0.00817 0.00536 0.01720
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00041 -0.00065 0.00250 0.00169 0.00810
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00019 0.00040 -0.00055 -0.00032 0.00110
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00055 -0.00122 0.00291 0.00181 0.00483
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 -0.00032 0.00074 -0.00136 -0.00073 -0.00104
|
||
|
44 16F 0 0.00037 -0.00090 0.00211 0.00135 0.00300
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 -0.00047 0.00119 -0.00267 -0.00171 -0.00324
|
||
|
51 17G 0 0.00005 -0.00011 0.00027 0.00017 0.00045
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00017 -0.00044 0.00098 0.00062 0.00126
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00143 -0.00304 0.00753 0.00517 0.01004
|
||
|
61 2S 0.00365 -0.00766 0.01892 0.01298 0.02499
|
||
|
62 3S 0.00522 -0.01057 0.02811 0.02035 0.03846
|
||
|
63 4S 0.00063 -0.00114 0.00184 0.00130 -0.00292
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY -0.00008 0.00020 -0.00046 -0.00030 -0.00060
|
||
|
66 5PZ 0.00005 -0.00011 0.00027 0.00018 0.00045
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY -0.00035 0.00060 -0.00179 -0.00135 -0.00282
|
||
|
69 6PZ 0.00020 -0.00040 0.00111 0.00077 0.00201
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY -0.00052 0.00087 -0.00282 -0.00225 -0.00456
|
||
|
72 7PZ 0.00040 -0.00078 0.00226 0.00159 0.00428
|
||
|
73 8D 0 0.00001 -0.00001 0.00000 -0.00001 -0.00001
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 -0.00004 -0.00005 -0.00010
|
||
|
76 8D+2 0.00001 -0.00001 -0.00003 -0.00005 -0.00008
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 -0.00003 0.00001 -0.00008 -0.00009 -0.00011
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 -0.00008 0.00012 -0.00042 -0.00033 -0.00085
|
||
|
81 9D+2 -0.00006 0.00005 -0.00029 -0.00028 -0.00061
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00001 -0.00002 0.00001 -0.00002 -0.00004
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 -0.00001 0.00002 -0.00002 0.00000 -0.00001
|
||
|
86 10F+2 0.00002 -0.00003 0.00001 -0.00002 -0.00006
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 -0.00002 0.00005 -0.00004 0.00001 0.00003
|
||
|
90 3 H 1S 0.00143 -0.00304 0.00753 0.00517 0.01004
|
||
|
91 2S 0.00365 -0.00766 0.01892 0.01298 0.02499
|
||
|
92 3S 0.00522 -0.01057 0.02811 0.02035 0.03846
|
||
|
93 4S 0.00063 -0.00114 0.00184 0.00130 -0.00292
|
||
|
94 5PX -0.00007 0.00017 -0.00040 -0.00026 -0.00052
|
||
|
95 5PY 0.00004 -0.00010 0.00023 0.00015 0.00030
|
||
|
96 5PZ 0.00005 -0.00011 0.00027 0.00018 0.00045
|
||
|
97 6PX -0.00030 0.00052 -0.00155 -0.00117 -0.00244
|
||
|
98 6PY 0.00017 -0.00030 0.00089 0.00068 0.00141
|
||
|
99 6PZ 0.00020 -0.00040 0.00111 0.00077 0.00201
|
||
|
100 7PX -0.00045 0.00076 -0.00245 -0.00195 -0.00395
|
||
|
101 7PY 0.00026 -0.00044 0.00141 0.00112 0.00228
|
||
|
102 7PZ 0.00040 -0.00078 0.00226 0.00159 0.00428
|
||
|
103 8D 0 0.00001 -0.00001 0.00000 -0.00001 -0.00001
|
||
|
104 8D+1 0.00000 0.00000 -0.00004 -0.00004 -0.00009
|
||
|
105 8D-1 0.00000 0.00000 0.00002 0.00002 0.00005
|
||
|
106 8D+2 0.00000 0.00000 0.00002 0.00002 0.00004
|
||
|
107 8D-2 0.00000 -0.00001 -0.00003 -0.00004 -0.00007
|
||
|
108 9D 0 -0.00003 0.00001 -0.00008 -0.00009 -0.00011
|
||
|
109 9D+1 -0.00007 0.00010 -0.00036 -0.00028 -0.00074
|
||
|
110 9D-1 0.00004 -0.00006 0.00021 0.00016 0.00043
|
||
|
111 9D+2 0.00003 -0.00002 0.00015 0.00014 0.00031
|
||
|
112 9D-2 -0.00006 0.00004 -0.00026 -0.00024 -0.00053
|
||
|
113 10F 0 0.00001 -0.00002 0.00001 -0.00002 -0.00004
|
||
|
114 10F+1 -0.00001 0.00002 -0.00001 0.00000 0.00000
|
||
|
115 10F-1 0.00000 -0.00001 0.00001 0.00000 0.00000
|
||
|
116 10F+2 -0.00001 0.00002 -0.00001 0.00001 0.00003
|
||
|
117 10F-2 0.00001 -0.00003 0.00001 -0.00002 -0.00005
|
||
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
119 10F-3 -0.00002 0.00005 -0.00004 0.00001 0.00003
|
||
|
120 4 H 1S 0.00143 -0.00304 0.00753 0.00517 0.01004
|
||
|
121 2S 0.00365 -0.00766 0.01892 0.01298 0.02499
|
||
|
122 3S 0.00522 -0.01057 0.02811 0.02035 0.03846
|
||
|
123 4S 0.00063 -0.00114 0.00184 0.00130 -0.00292
|
||
|
124 5PX 0.00007 -0.00017 0.00040 0.00026 0.00052
|
||
|
125 5PY 0.00004 -0.00010 0.00023 0.00015 0.00030
|
||
|
126 5PZ 0.00005 -0.00011 0.00027 0.00018 0.00045
|
||
|
127 6PX 0.00030 -0.00052 0.00155 0.00117 0.00244
|
||
|
128 6PY 0.00017 -0.00030 0.00089 0.00068 0.00141
|
||
|
129 6PZ 0.00020 -0.00040 0.00111 0.00077 0.00201
|
||
|
130 7PX 0.00045 -0.00076 0.00245 0.00195 0.00395
|
||
|
131 7PY 0.00026 -0.00044 0.00141 0.00112 0.00228
|
||
|
132 7PZ 0.00040 -0.00078 0.00226 0.00159 0.00428
|
||
|
133 8D 0 0.00001 -0.00001 0.00000 -0.00001 -0.00001
|
||
|
134 8D+1 0.00000 0.00000 0.00004 0.00004 0.00009
|
||
|
135 8D-1 0.00000 0.00000 0.00002 0.00002 0.00005
|
||
|
136 8D+2 0.00000 0.00000 0.00002 0.00002 0.00004
|
||
|
137 8D-2 0.00000 0.00001 0.00003 0.00004 0.00007
|
||
|
138 9D 0 -0.00003 0.00001 -0.00008 -0.00009 -0.00011
|
||
|
139 9D+1 0.00007 -0.00010 0.00036 0.00028 0.00074
|
||
|
140 9D-1 0.00004 -0.00006 0.00021 0.00016 0.00043
|
||
|
141 9D+2 0.00003 -0.00002 0.00015 0.00014 0.00031
|
||
|
142 9D-2 0.00006 -0.00004 0.00026 0.00024 0.00053
|
||
|
143 10F 0 0.00001 -0.00002 0.00001 -0.00002 -0.00004
|
||
|
144 10F+1 0.00001 -0.00002 0.00001 0.00000 0.00000
|
||
|
145 10F-1 0.00000 -0.00001 0.00001 0.00000 0.00000
|
||
|
146 10F+2 -0.00001 0.00002 -0.00001 0.00001 0.00003
|
||
|
147 10F-2 -0.00001 0.00003 -0.00001 0.00002 0.00005
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 -0.00002 0.00005 -0.00004 0.00001 0.00003
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.08021
|
||
|
7 7PX 0.00000 1.16594
|
||
|
8 7PY 0.00000 0.00000 1.16594
|
||
|
9 7PZ -0.05298 0.00000 0.00000 1.18211
|
||
|
10 8PX 0.00000 0.16282 0.00000 0.00000 0.02282
|
||
|
11 8PY 0.00000 0.00000 0.16282 0.00000 0.00000
|
||
|
12 8PZ -0.00433 0.00000 0.00000 0.16452 0.00000
|
||
|
13 9PX 0.00000 -0.01239 0.00000 0.00000 0.00009
|
||
|
14 9PY 0.00000 0.00000 -0.01239 0.00000 0.00000
|
||
|
15 9PZ 0.06741 0.00000 0.00000 -0.03427 0.00000
|
||
|
16 10PX 0.00000 -0.03815 0.00000 0.00000 -0.00332
|
||
|
17 10PY 0.00000 0.00000 -0.03815 0.00000 0.00000
|
||
|
18 10PZ 0.12323 0.00000 0.00000 -0.10006 0.00000
|
||
|
19 11PX 0.00000 -0.00603 0.00000 0.00000 -0.00050
|
||
|
20 11PY 0.00000 0.00000 -0.00603 0.00000 0.00000
|
||
|
21 11PZ 0.05373 0.00000 0.00000 -0.04141 0.00000
|
||
|
22 12D 0 0.01863 0.00000 0.00000 -0.01429 0.00000
|
||
|
23 12D+1 0.00000 0.00241 0.00000 0.00000 0.00020
|
||
|
24 12D-1 0.00000 0.00000 0.00241 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00364 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00364 0.00000 0.00000 0.00030
|
||
|
27 13D 0 0.01372 0.00000 0.00000 -0.01115 0.00000
|
||
|
28 13D+1 0.00000 0.00328 0.00000 0.00000 0.00023
|
||
|
29 13D-1 0.00000 0.00000 0.00328 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00559 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00559 0.00000 0.00000 0.00040
|
||
|
32 14D 0 0.00511 0.00000 0.00000 -0.00533 0.00000
|
||
|
33 14D+1 0.00000 0.00429 0.00000 0.00000 0.00041
|
||
|
34 14D-1 0.00000 0.00000 0.00429 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00632 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00632 0.00000 0.00000 0.00059
|
||
|
37 15F 0 0.00332 0.00000 0.00000 -0.00252 0.00000
|
||
|
38 15F+1 0.00000 0.00007 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00018 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00018 0.00000 0.00000 0.00004
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00140 0.00000 0.00000 -0.00108 0.00000
|
||
|
44 16F 0 0.00081 0.00000 0.00000 0.00006 0.00000
|
||
|
45 16F+1 0.00000 0.00087 0.00000 0.00000 0.00008
|
||
|
46 16F-1 0.00000 0.00000 0.00087 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 -0.00125 0.00000 0.00000
|
||
|
48 16F-2 0.00000 -0.00125 0.00000 0.00000 -0.00010
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00065 0.00000 0.00000 -0.00143 0.00000
|
||
|
51 17G 0 0.00028 0.00000 0.00000 -0.00020 0.00000
|
||
|
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|
127 6PX 0.00181 0.00311 0.00138 0.00003 0.00001
|
||
|
128 6PY 0.00104 0.00180 0.00079 0.00001 0.00001
|
||
|
129 6PZ 0.00057 0.00099 0.00026 0.00001 0.00000
|
||
|
130 7PX 0.00398 0.00692 0.00315 0.00006 0.00003
|
||
|
131 7PY 0.00230 0.00399 0.00182 0.00003 0.00002
|
||
|
132 7PZ 0.00099 0.00175 0.00033 0.00001 0.00001
|
||
|
133 8D 0 -0.00006 -0.00010 -0.00005 0.00000 0.00000
|
||
|
134 8D+1 0.00007 0.00012 0.00005 0.00000 0.00000
|
||
|
135 8D-1 0.00004 0.00007 0.00003 0.00000 0.00000
|
||
|
136 8D+2 0.00006 0.00011 0.00005 0.00000 0.00000
|
||
|
137 8D-2 0.00011 0.00020 0.00009 0.00000 0.00000
|
||
|
138 9D 0 -0.00014 -0.00024 -0.00013 0.00000 0.00000
|
||
|
139 9D+1 0.00006 0.00010 -0.00003 0.00000 0.00000
|
||
|
140 9D-1 0.00004 0.00006 -0.00002 0.00000 0.00000
|
||
|
141 9D+2 0.00011 0.00018 0.00007 0.00000 0.00000
|
||
|
142 9D-2 0.00019 0.00032 0.00011 0.00000 0.00000
|
||
|
143 10F 0 0.00001 0.00002 0.00001 0.00000 0.00000
|
||
|
144 10F+1 0.00001 0.00002 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
146 10F+2 -0.00001 -0.00003 -0.00002 0.00000 0.00000
|
||
|
147 10F-2 -0.00003 -0.00005 -0.00003 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 -0.00002 -0.00004 -0.00002 0.00000 0.00000
|
||
|
126 127 128 129 130
|
||
|
126 5PZ 0.00000
|
||
|
127 6PX 0.00001 0.00010
|
||
|
128 6PY 0.00001 0.00006 0.00004
|
||
|
129 6PZ 0.00001 0.00004 0.00002 0.00004
|
||
|
130 7PX 0.00002 0.00022 0.00012 0.00008 0.00048
|
||
|
131 7PY 0.00001 0.00012 0.00008 0.00005 0.00027
|
||
|
132 7PZ 0.00002 0.00007 0.00004 0.00008 0.00015
|
||
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
134 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
137 8D-2 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
138 9D 0 0.00000 -0.00001 0.00000 0.00000 -0.00002
|
||
|
139 9D+1 0.00000 0.00001 0.00000 0.00001 0.00001
|
||
|
140 9D-1 0.00000 0.00000 0.00000 0.00001 0.00001
|
||
|
141 9D+2 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
142 9D-2 0.00000 0.00001 0.00001 0.00001 0.00002
|
||
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
131 132 133 134 135
|
||
|
131 7PY 0.00017
|
||
|
132 7PZ 0.00008 0.00018
|
||
|
133 8D 0 0.00000 0.00000 0.00000
|
||
|
134 8D+1 0.00001 0.00000 0.00000 0.00000
|
||
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
137 8D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
138 9D 0 -0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
139 9D+1 0.00001 0.00002 0.00000 0.00000 0.00000
|
||
|
140 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
141 9D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
142 9D-2 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 137 138 139 140
|
||
|
136 8D+2 0.00000
|
||
|
137 8D-2 0.00000 0.00000
|
||
|
138 9D 0 0.00000 0.00000 0.00000
|
||
|
139 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
141 142 143 144 145
|
||
|
141 9D+2 0.00000
|
||
|
142 9D-2 0.00000 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 147 148 149
|
||
|
146 10F+2 0.00000
|
||
|
147 10F-2 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07516
|
||
|
2 2S -0.15082 0.28770
|
||
|
3 3S 0.15188 -0.30534 0.35271
|
||
|
4 4S 0.00138 -0.00561 0.03921 0.03881
|
||
|
5 5S 0.02675 -0.05645 0.12856 0.08096 0.17596
|
||
|
6 6S 0.00323 -0.00742 0.02119 0.01563 0.03342
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00242 -0.00548 0.01287 0.01089 0.01285
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00018 -0.00052 0.00120 0.00113 0.00092
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ -0.00271 0.00601 -0.01470 -0.00975 -0.02127
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ -0.00317 0.00693 -0.01631 -0.01055 -0.02285
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ -0.00061 0.00133 -0.00362 -0.00260 -0.00557
|
||
|
22 12D 0 -0.00043 0.00094 -0.00208 -0.00127 -0.00277
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.00104 0.00245 -0.00563 -0.00356 -0.00775
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.00078 0.00165 -0.00382 -0.00244 -0.00528
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00027 -0.00061 0.00130 0.00077 0.00169
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 -0.00051 0.00115 -0.00242 -0.00142 -0.00311
|
||
|
44 16F 0 0.00034 -0.00084 0.00195 0.00124 0.00270
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 -0.00062 0.00152 -0.00352 -0.00225 -0.00489
|
||
|
51 17G 0 0.00003 -0.00006 0.00014 0.00009 0.00019
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00020 -0.00050 0.00113 0.00071 0.00155
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00178 -0.00380 0.00952 0.00646 0.01393
|
||
|
61 2S 0.00462 -0.00973 0.02434 0.01649 0.03557
|
||
|
62 3S 0.00688 -0.01413 0.03741 0.02637 0.05661
|
||
|
63 4S 0.00248 -0.00510 0.01221 0.00801 0.01733
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY -0.00009 0.00023 -0.00054 -0.00035 -0.00075
|
||
|
66 5PZ 0.00002 -0.00006 0.00014 0.00009 0.00019
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY -0.00037 0.00065 -0.00191 -0.00143 -0.00305
|
||
|
69 6PZ 0.00009 -0.00015 0.00048 0.00037 0.00078
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY -0.00059 0.00102 -0.00320 -0.00249 -0.00530
|
||
|
72 7PZ 0.00011 -0.00018 0.00067 0.00057 0.00119
|
||
|
73 8D 0 0.00000 0.00000 -0.00002 -0.00002 -0.00005
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 -0.00003 -0.00004 -0.00008
|
||
|
76 8D+2 0.00000 0.00000 -0.00005 -0.00006 -0.00012
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 -0.00005 0.00006 -0.00021 -0.00017 -0.00037
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 -0.00003 0.00001 -0.00013 -0.00014 -0.00029
|
||
|
81 9D+2 -0.00006 0.00003 -0.00025 -0.00025 -0.00053
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00001 -0.00003 0.00002 -0.00001 -0.00002
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00001 0.00001 0.00002 0.00004
|
||
|
86 10F+2 0.00002 -0.00004 0.00004 -0.00001 -0.00001
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 -0.00002 0.00005 -0.00005 0.00001 0.00000
|
||
|
90 3 H 1S 0.00178 -0.00380 0.00952 0.00646 0.01393
|
||
|
91 2S 0.00462 -0.00973 0.02434 0.01649 0.03557
|
||
|
92 3S 0.00688 -0.01413 0.03741 0.02637 0.05661
|
||
|
93 4S 0.00248 -0.00510 0.01221 0.00801 0.01733
|
||
|
94 5PX -0.00008 0.00020 -0.00047 -0.00030 -0.00065
|
||
|
95 5PY 0.00005 -0.00011 0.00027 0.00017 0.00037
|
||
|
96 5PZ 0.00002 -0.00006 0.00014 0.00009 0.00019
|
||
|
97 6PX -0.00032 0.00056 -0.00165 -0.00124 -0.00264
|
||
|
98 6PY 0.00018 -0.00033 0.00095 0.00071 0.00153
|
||
|
99 6PZ 0.00009 -0.00015 0.00048 0.00037 0.00078
|
||
|
100 7PX -0.00051 0.00088 -0.00277 -0.00216 -0.00459
|
||
|
101 7PY 0.00030 -0.00051 0.00160 0.00125 0.00265
|
||
|
102 7PZ 0.00011 -0.00018 0.00067 0.00057 0.00119
|
||
|
103 8D 0 0.00000 0.00000 -0.00002 -0.00002 -0.00005
|
||
|
104 8D+1 0.00000 0.00000 -0.00003 -0.00003 -0.00007
|
||
|
105 8D-1 0.00000 0.00000 0.00002 0.00002 0.00004
|
||
|
106 8D+2 0.00000 0.00000 0.00003 0.00003 0.00006
|
||
|
107 8D-2 0.00000 0.00000 -0.00004 -0.00005 -0.00011
|
||
|
108 9D 0 -0.00005 0.00006 -0.00021 -0.00017 -0.00037
|
||
|
109 9D+1 -0.00002 0.00001 -0.00011 -0.00012 -0.00025
|
||
|
110 9D-1 0.00001 0.00000 0.00006 0.00007 0.00015
|
||
|
111 9D+2 0.00003 -0.00002 0.00013 0.00013 0.00026
|
||
|
112 9D-2 -0.00005 0.00003 -0.00022 -0.00022 -0.00046
|
||
|
113 10F 0 0.00001 -0.00003 0.00002 -0.00001 -0.00002
|
||
|
114 10F+1 0.00000 0.00001 0.00001 0.00002 0.00003
|
||
|
115 10F-1 0.00000 0.00000 0.00000 -0.00001 -0.00002
|
||
|
116 10F+2 -0.00001 0.00002 -0.00002 0.00000 0.00000
|
||
|
117 10F-2 0.00002 -0.00004 0.00003 -0.00001 -0.00001
|
||
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
119 10F-3 -0.00002 0.00005 -0.00005 0.00001 0.00000
|
||
|
120 4 H 1S 0.00178 -0.00380 0.00952 0.00646 0.01393
|
||
|
121 2S 0.00462 -0.00973 0.02434 0.01649 0.03557
|
||
|
122 3S 0.00688 -0.01413 0.03741 0.02637 0.05661
|
||
|
123 4S 0.00248 -0.00510 0.01221 0.00801 0.01733
|
||
|
124 5PX 0.00008 -0.00020 0.00047 0.00030 0.00065
|
||
|
125 5PY 0.00005 -0.00011 0.00027 0.00017 0.00037
|
||
|
126 5PZ 0.00002 -0.00006 0.00014 0.00009 0.00019
|
||
|
127 6PX 0.00032 -0.00056 0.00165 0.00124 0.00264
|
||
|
128 6PY 0.00018 -0.00033 0.00095 0.00071 0.00153
|
||
|
129 6PZ 0.00009 -0.00015 0.00048 0.00037 0.00078
|
||
|
130 7PX 0.00051 -0.00088 0.00277 0.00216 0.00459
|
||
|
131 7PY 0.00030 -0.00051 0.00160 0.00125 0.00265
|
||
|
132 7PZ 0.00011 -0.00018 0.00067 0.00057 0.00119
|
||
|
133 8D 0 0.00000 0.00000 -0.00002 -0.00002 -0.00005
|
||
|
134 8D+1 0.00000 0.00000 0.00003 0.00003 0.00007
|
||
|
135 8D-1 0.00000 0.00000 0.00002 0.00002 0.00004
|
||
|
136 8D+2 0.00000 0.00000 0.00003 0.00003 0.00006
|
||
|
137 8D-2 0.00000 0.00000 0.00004 0.00005 0.00011
|
||
|
138 9D 0 -0.00005 0.00006 -0.00021 -0.00017 -0.00037
|
||
|
139 9D+1 0.00002 -0.00001 0.00011 0.00012 0.00025
|
||
|
140 9D-1 0.00001 0.00000 0.00006 0.00007 0.00015
|
||
|
141 9D+2 0.00003 -0.00002 0.00013 0.00013 0.00026
|
||
|
142 9D-2 0.00005 -0.00003 0.00022 0.00022 0.00046
|
||
|
143 10F 0 0.00001 -0.00003 0.00002 -0.00001 -0.00002
|
||
|
144 10F+1 0.00000 -0.00001 -0.00001 -0.00002 -0.00003
|
||
|
145 10F-1 0.00000 0.00000 0.00000 -0.00001 -0.00002
|
||
|
146 10F+2 -0.00001 0.00002 -0.00002 0.00000 0.00000
|
||
|
147 10F-2 -0.00002 0.00004 -0.00003 0.00001 0.00001
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 -0.00002 0.00005 -0.00005 0.00001 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6S 0.00639
|
||
|
7 7PX 0.00000 1.16594
|
||
|
8 7PY 0.00000 0.00000 1.16594
|
||
|
9 7PZ 0.00287 0.00000 0.00000 1.13985
|
||
|
10 8PX 0.00000 0.16282 0.00000 0.00000 0.02282
|
||
|
11 8PY 0.00000 0.00000 0.16282 0.00000 0.00000
|
||
|
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120 4 H 1S 0.00000 -0.00001 -0.00001 0.00000 0.00471
|
||
|
121 2S 0.00000 -0.00002 -0.00003 0.00001 0.01228
|
||
|
122 3S 0.00000 -0.00003 -0.00005 0.00002 0.02134
|
||
|
123 4S 0.00000 -0.00001 -0.00003 0.00001 0.00946
|
||
|
124 5PX 0.00000 0.00000 0.00000 0.00000 0.00017
|
||
|
125 5PY 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
126 5PZ 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
127 6PX 0.00000 0.00000 0.00000 0.00000 0.00068
|
||
|
128 6PY 0.00000 0.00000 0.00000 0.00000 0.00039
|
||
|
129 6PZ 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
130 7PX 0.00000 0.00000 0.00000 0.00000 0.00149
|
||
|
131 7PY 0.00000 0.00000 0.00000 0.00000 0.00086
|
||
|
132 7PZ 0.00000 0.00000 0.00000 0.00000 0.00054
|
||
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
134 8D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
137 8D-2 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
139 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
121 122 123 124 125
|
||
|
121 2S 0.03204
|
||
|
122 3S 0.05572 0.09710
|
||
|
123 4S 0.02475 0.04343 0.01988
|
||
|
124 5PX 0.00046 0.00079 0.00034 0.00001
|
||
|
125 5PY 0.00026 0.00045 0.00020 0.00000 0.00000
|
||
|
126 5PZ 0.00018 0.00032 0.00014 0.00000 0.00000
|
||
|
127 6PX 0.00178 0.00307 0.00132 0.00003 0.00001
|
||
|
128 6PY 0.00103 0.00177 0.00076 0.00001 0.00001
|
||
|
129 6PZ 0.00073 0.00127 0.00057 0.00001 0.00001
|
||
|
130 7PX 0.00390 0.00677 0.00299 0.00006 0.00003
|
||
|
131 7PY 0.00225 0.00391 0.00173 0.00003 0.00002
|
||
|
132 7PZ 0.00140 0.00245 0.00111 0.00002 0.00001
|
||
|
133 8D 0 -0.00005 -0.00009 -0.00004 0.00000 0.00000
|
||
|
134 8D+1 0.00007 0.00013 0.00006 0.00000 0.00000
|
||
|
135 8D-1 0.00004 0.00007 0.00003 0.00000 0.00000
|
||
|
136 8D+2 0.00006 0.00011 0.00005 0.00000 0.00000
|
||
|
137 8D-2 0.00011 0.00019 0.00008 0.00000 0.00000
|
||
|
138 9D 0 -0.00011 -0.00018 -0.00006 0.00000 0.00000
|
||
|
139 9D+1 0.00012 0.00021 0.00009 0.00000 0.00000
|
||
|
140 9D-1 0.00007 0.00012 0.00005 0.00000 0.00000
|
||
|
141 9D+2 0.00011 0.00019 0.00008 0.00000 0.00000
|
||
|
142 9D-2 0.00020 0.00033 0.00013 0.00000 0.00000
|
||
|
143 10F 0 0.00001 0.00001 0.00001 0.00000 0.00000
|
||
|
144 10F+1 0.00001 0.00002 0.00001 0.00000 0.00000
|
||
|
145 10F-1 0.00001 0.00001 0.00001 0.00000 0.00000
|
||
|
146 10F+2 -0.00001 -0.00002 -0.00001 0.00000 0.00000
|
||
|
147 10F-2 -0.00002 -0.00004 -0.00002 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 -0.00002 -0.00004 -0.00002 0.00000 0.00000
|
||
|
126 127 128 129 130
|
||
|
126 5PZ 0.00000
|
||
|
127 6PX 0.00001 0.00010
|
||
|
128 6PY 0.00001 0.00006 0.00004
|
||
|
129 6PZ 0.00000 0.00004 0.00002 0.00002
|
||
|
130 7PX 0.00002 0.00022 0.00012 0.00009 0.00048
|
||
|
131 7PY 0.00001 0.00012 0.00008 0.00005 0.00027
|
||
|
132 7PZ 0.00001 0.00008 0.00004 0.00003 0.00017
|
||
|
133 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
134 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
137 8D-2 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
138 9D 0 0.00000 -0.00001 0.00000 0.00000 -0.00001
|
||
|
139 9D+1 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
141 9D+2 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
142 9D-2 0.00000 0.00001 0.00001 0.00000 0.00002
|
||
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
131 132 133 134 135
|
||
|
131 7PY 0.00016
|
||
|
132 7PZ 0.00010 0.00006
|
||
|
133 8D 0 0.00000 0.00000 0.00000
|
||
|
134 8D+1 0.00001 0.00000 0.00000 0.00000
|
||
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
137 8D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
138 9D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
139 9D+1 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
140 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
141 9D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
142 9D-2 0.00002 0.00001 0.00000 0.00000 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 137 138 139 140
|
||
|
136 8D+2 0.00000
|
||
|
137 8D-2 0.00000 0.00000
|
||
|
138 9D 0 0.00000 0.00000 0.00000
|
||
|
139 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
141 142 143 144 145
|
||
|
141 9D+2 0.00000
|
||
|
142 9D-2 0.00000 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 147 148 149
|
||
|
146 10F+2 0.00000
|
||
|
147 10F-2 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 2.15099
|
||
|
2 2S -0.07106 0.57849
|
||
|
3 3S -0.08529 0.56425 0.72652
|
||
|
4 4S 0.00050 -0.00789 -0.06544 0.08645
|
||
|
5 5S 0.00339 -0.03836 -0.14333 0.17005 0.43223
|
||
|
6 6S 0.00039 -0.00485 -0.02249 0.03621 0.12505
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 -0.00001 0.00044 0.00198
|
||
|
61 2S 0.00000 -0.00009 -0.00075 0.00373 0.01334
|
||
|
62 3S 0.00012 -0.00149 -0.00715 0.01402 0.04108
|
||
|
63 4S 0.00005 -0.00060 -0.00233 0.00378 0.00842
|
||
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 5PY 0.00000 0.00000 0.00000 0.00003 0.00008
|
||
|
66 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 6PY 0.00000 -0.00002 -0.00017 0.00049 0.00103
|
||
|
69 6PZ 0.00000 0.00000 -0.00002 0.00007 0.00016
|
||
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 7PY 0.00003 -0.00026 -0.00138 0.00211 0.00425
|
||
|
72 7PZ 0.00000 -0.00004 -0.00022 0.00031 0.00076
|
||
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00000 0.00000 -0.00001 0.00002 0.00002
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00000 0.00000 -0.00004 0.00005 0.00007
|
||
|
81 9D+2 0.00000 0.00000 -0.00006 0.00009 0.00011
|
||
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 3 H 1S 0.00000 0.00000 -0.00001 0.00044 0.00198
|
||
|
91 2S 0.00000 -0.00009 -0.00075 0.00373 0.01334
|
||
|
92 3S 0.00012 -0.00149 -0.00715 0.01402 0.04108
|
||
|
93 4S 0.00005 -0.00060 -0.00233 0.00378 0.00842
|
||
|
94 5PX 0.00000 0.00000 0.00000 0.00003 0.00006
|
||
|
95 5PY 0.00000 0.00000 0.00000 0.00001 0.00002
|
||
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
97 6PX 0.00000 -0.00002 -0.00013 0.00037 0.00077
|
||
|
98 6PY 0.00000 -0.00001 -0.00004 0.00012 0.00026
|
||
|
99 6PZ 0.00000 0.00000 -0.00002 0.00007 0.00016
|
||
|
100 7PX 0.00002 -0.00019 -0.00104 0.00158 0.00319
|
||
|
101 7PY 0.00001 -0.00006 -0.00035 0.00053 0.00106
|
||
|
102 7PZ 0.00000 -0.00004 -0.00022 0.00031 0.00076
|
||
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 9D 0 0.00000 0.00000 -0.00001 0.00002 0.00002
|
||
|
109 9D+1 0.00000 0.00000 -0.00003 0.00004 0.00005
|
||
|
110 9D-1 0.00000 0.00000 -0.00001 0.00001 0.00002
|
||
|
111 9D+2 0.00000 0.00000 -0.00002 0.00002 0.00003
|
||
|
112 9D-2 0.00000 0.00000 -0.00005 0.00007 0.00008
|
||
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
120 4 H 1S 0.00000 0.00000 -0.00001 0.00044 0.00198
|
||
|
121 2S 0.00000 -0.00009 -0.00075 0.00373 0.01334
|
||
|
122 3S 0.00012 -0.00149 -0.00715 0.01402 0.04108
|
||
|
123 4S 0.00005 -0.00060 -0.00233 0.00378 0.00842
|
||
|
124 5PX 0.00000 0.00000 0.00000 0.00003 0.00006
|
||
|
125 5PY 0.00000 0.00000 0.00000 0.00001 0.00002
|
||
|
126 5PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
127 6PX 0.00000 -0.00002 -0.00013 0.00037 0.00077
|
||
|
128 6PY 0.00000 -0.00001 -0.00004 0.00012 0.00026
|
||
|
129 6PZ 0.00000 0.00000 -0.00002 0.00007 0.00016
|
||
|
130 7PX 0.00002 -0.00019 -0.00104 0.00158 0.00319
|
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||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
131 132 133 134 135
|
||
|
131 7PY 0.00033
|
||
|
132 7PZ 0.00000 0.00024
|
||
|
133 8D 0 0.00000 0.00000 0.00000
|
||
|
134 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
135 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
137 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
139 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 137 138 139 140
|
||
|
136 8D+2 0.00000
|
||
|
137 8D-2 0.00000 0.00000
|
||
|
138 9D 0 0.00000 0.00000 0.00000
|
||
|
139 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
141 142 143 144 145
|
||
|
141 9D+2 0.00000
|
||
|
142 9D-2 0.00000 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 147 148 149
|
||
|
146 10F+2 0.00000
|
||
|
147 10F-2 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Si 1S 1.99956 0.99978 0.99978 -0.00001
|
||
|
2 2S 1.01304 0.50765 0.50539 0.00225
|
||
|
3 3S 0.93773 0.46658 0.47115 -0.00457
|
||
|
4 4S 0.29532 0.15880 0.13652 0.02228
|
||
|
5 5S 0.76300 0.42187 0.34113 0.08074
|
||
|
6 6S 0.20432 0.13640 0.06792 0.06848
|
||
|
7 7PX 2.13131 1.06566 1.06566 0.00000
|
||
|
8 7PY 2.13131 1.06566 1.06566 0.00000
|
||
|
9 7PZ 2.12717 1.07056 1.05661 0.01395
|
||
|
10 8PX -0.13632 -0.06816 -0.06816 0.00000
|
||
|
11 8PY -0.13632 -0.06816 -0.06816 0.00000
|
||
|
12 8PZ -0.13430 -0.07046 -0.06384 -0.00663
|
||
|
13 9PX 0.26606 0.13303 0.13303 0.00000
|
||
|
14 9PY 0.26606 0.13303 0.13303 0.00000
|
||
|
15 9PZ 0.21422 0.19756 0.01667 0.18089
|
||
|
16 10PX 0.38096 0.19048 0.19048 0.00000
|
||
|
17 10PY 0.38096 0.19048 0.19048 0.00000
|
||
|
18 10PZ 0.44635 0.43361 0.01274 0.42087
|
||
|
19 11PX 0.05136 0.02568 0.02568 0.00000
|
||
|
20 11PY 0.05136 0.02568 0.02568 0.00000
|
||
|
21 11PZ 0.15259 0.15012 0.00248 0.14764
|
||
|
22 12D 0 0.01431 0.01337 0.00094 0.01243
|
||
|
23 12D+1 0.00657 0.00328 0.00328 0.00000
|
||
|
24 12D-1 0.00657 0.00328 0.00328 0.00000
|
||
|
25 12D+2 0.01607 0.00803 0.00803 0.00000
|
||
|
26 12D-2 0.01607 0.00803 0.00803 0.00000
|
||
|
27 13D 0 0.01464 0.01198 0.00266 0.00933
|
||
|
28 13D+1 0.01086 0.00543 0.00543 0.00000
|
||
|
29 13D-1 0.01086 0.00543 0.00543 0.00000
|
||
|
30 13D+2 0.02759 0.01380 0.01380 0.00000
|
||
|
31 13D-2 0.02759 0.01380 0.01380 0.00000
|
||
|
32 14D 0 0.00403 0.00310 0.00093 0.00217
|
||
|
33 14D+1 0.00450 0.00225 0.00225 0.00000
|
||
|
34 14D-1 0.00450 0.00225 0.00225 0.00000
|
||
|
35 14D+2 0.01096 0.00548 0.00548 0.00000
|
||
|
36 14D-2 0.01096 0.00548 0.00548 0.00000
|
||
|
37 15F 0 0.00035 -0.00008 0.00043 -0.00051
|
||
|
38 15F+1 0.00022 0.00011 0.00011 0.00000
|
||
|
39 15F-1 0.00022 0.00011 0.00011 0.00000
|
||
|
40 15F+2 0.00046 0.00023 0.00023 0.00000
|
||
|
41 15F-2 0.00046 0.00023 0.00023 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00342 0.00205 0.00137 0.00068
|
||
|
44 16F 0 0.00089 0.00043 0.00046 -0.00003
|
||
|
45 16F+1 0.00046 0.00023 0.00023 0.00000
|
||
|
46 16F-1 0.00046 0.00023 0.00023 0.00000
|
||
|
47 16F+2 0.00144 0.00072 0.00072 0.00000
|
||
|
48 16F-2 0.00144 0.00072 0.00072 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00320 0.00176 0.00144 0.00031
|
||
|
51 17G 0 0.00001 0.00001 0.00000 0.00000
|
||
|
52 17G+1 0.00021 0.00011 0.00011 0.00000
|
||
|
53 17G-1 0.00021 0.00011 0.00011 0.00000
|
||
|
54 17G+2 0.00002 0.00001 0.00001 0.00000
|
||
|
55 17G-2 0.00002 0.00001 0.00001 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00066 0.00035 0.00031 0.00004
|
||
|
58 17G+4 0.00037 0.00019 0.00019 0.00000
|
||
|
59 17G-4 0.00037 0.00019 0.00019 0.00000
|
||
|
60 2 H 1S 0.06126 0.03120 0.03006 0.00113
|
||
|
61 2S 0.28116 0.14299 0.13817 0.00482
|
||
|
62 3S 0.57522 0.29094 0.28428 0.00666
|
||
|
63 4S 0.19002 0.09489 0.09512 -0.00023
|
||
|
64 5PX 0.00002 0.00001 0.00001 0.00000
|
||
|
65 5PY 0.00049 0.00025 0.00024 0.00000
|
||
|
66 5PZ 0.00009 0.00006 0.00003 0.00004
|
||
|
67 6PX 0.00030 0.00015 0.00015 0.00000
|
||
|
68 6PY 0.00429 0.00215 0.00214 0.00001
|
||
|
69 6PZ 0.00104 0.00077 0.00027 0.00050
|
||
|
70 7PX 0.00101 0.00051 0.00051 0.00000
|
||
|
71 7PY 0.01038 0.00517 0.00521 -0.00004
|
||
|
72 7PZ 0.00488 0.00412 0.00076 0.00337
|
||
|
73 8D 0 0.00001 0.00000 0.00000 0.00000
|
||
|
74 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
75 8D-1 0.00002 0.00001 0.00001 0.00000
|
||
|
76 8D+2 0.00004 0.00002 0.00002 0.00000
|
||
|
77 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
78 9D 0 0.00013 0.00010 0.00004 0.00006
|
||
|
79 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
80 9D-1 0.00033 0.00027 0.00005 0.00022
|
||
|
81 9D+2 0.00023 0.00011 0.00012 0.00000
|
||
|
82 9D-2 0.00017 0.00008 0.00008 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00001 0.00001 0.00000 0.00000
|
||
|
86 10F+2 0.00001 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00001 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00001 0.00000 0.00000 0.00000
|
||
|
90 3 H 1S 0.06126 0.03120 0.03006 0.00113
|
||
|
91 2S 0.28116 0.14299 0.13817 0.00482
|
||
|
92 3S 0.57522 0.29094 0.28428 0.00666
|
||
|
93 4S 0.19002 0.09489 0.09512 -0.00023
|
||
|
94 5PX 0.00037 0.00019 0.00018 0.00000
|
||
|
95 5PY 0.00013 0.00007 0.00007 0.00000
|
||
|
96 5PZ 0.00009 0.00006 0.00003 0.00004
|
||
|
97 6PX 0.00329 0.00165 0.00164 0.00001
|
||
|
98 6PY 0.00129 0.00065 0.00065 0.00000
|
||
|
99 6PZ 0.00104 0.00077 0.00027 0.00050
|
||
|
100 7PX 0.00804 0.00400 0.00403 -0.00003
|
||
|
101 7PY 0.00335 0.00167 0.00168 -0.00001
|
||
|
102 7PZ 0.00488 0.00412 0.00076 0.00337
|
||
|
103 8D 0 0.00001 0.00000 0.00000 0.00000
|
||
|
104 8D+1 0.00001 0.00001 0.00001 0.00000
|
||
|
105 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
106 8D+2 0.00001 0.00001 0.00001 0.00000
|
||
|
107 8D-2 0.00003 0.00001 0.00001 0.00000
|
||
|
108 9D 0 0.00013 0.00010 0.00004 0.00006
|
||
|
109 9D+1 0.00025 0.00021 0.00004 0.00017
|
||
|
110 9D-1 0.00008 0.00007 0.00001 0.00006
|
||
|
111 9D+2 0.00018 0.00009 0.00009 0.00000
|
||
|
112 9D-2 0.00021 0.00010 0.00011 0.00000
|
||
|
113 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+1 0.00001 0.00000 0.00000 0.00000
|
||
|
115 10F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
116 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
117 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
118 10F+3 0.00001 0.00000 0.00000 0.00000
|
||
|
119 10F-3 0.00001 0.00000 0.00000 0.00000
|
||
|
120 4 H 1S 0.06126 0.03120 0.03006 0.00113
|
||
|
121 2S 0.28116 0.14299 0.13817 0.00482
|
||
|
122 3S 0.57522 0.29094 0.28428 0.00666
|
||
|
123 4S 0.19002 0.09489 0.09512 -0.00023
|
||
|
124 5PX 0.00037 0.00019 0.00018 0.00000
|
||
|
125 5PY 0.00013 0.00007 0.00007 0.00000
|
||
|
126 5PZ 0.00009 0.00006 0.00003 0.00004
|
||
|
127 6PX 0.00329 0.00165 0.00164 0.00001
|
||
|
128 6PY 0.00129 0.00065 0.00065 0.00000
|
||
|
129 6PZ 0.00104 0.00077 0.00027 0.00050
|
||
|
130 7PX 0.00804 0.00400 0.00403 -0.00003
|
||
|
131 7PY 0.00335 0.00167 0.00168 -0.00001
|
||
|
132 7PZ 0.00488 0.00412 0.00076 0.00337
|
||
|
133 8D 0 0.00001 0.00000 0.00000 0.00000
|
||
|
134 8D+1 0.00001 0.00001 0.00001 0.00000
|
||
|
135 8D-1 0.00000 0.00000 0.00000 0.00000
|
||
|
136 8D+2 0.00001 0.00001 0.00001 0.00000
|
||
|
137 8D-2 0.00003 0.00001 0.00001 0.00000
|
||
|
138 9D 0 0.00013 0.00010 0.00004 0.00006
|
||
|
139 9D+1 0.00025 0.00021 0.00004 0.00017
|
||
|
140 9D-1 0.00008 0.00007 0.00001 0.00006
|
||
|
141 9D+2 0.00018 0.00009 0.00009 0.00000
|
||
|
142 9D-2 0.00021 0.00010 0.00011 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00001 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00001 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00001 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4
|
||
|
1 Si 12.437849 0.389622 0.389622 0.389622
|
||
|
2 H 0.389622 0.778150 -0.018338 -0.018338
|
||
|
3 H 0.389622 -0.018338 0.778150 -0.018338
|
||
|
4 H 0.389622 -0.018338 -0.018338 0.778150
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3 4
|
||
|
1 Si 1.008750 -0.019473 -0.019473 -0.019473
|
||
|
2 H -0.019473 0.026609 0.004710 0.004710
|
||
|
3 H -0.019473 0.004710 0.026609 0.004710
|
||
|
4 H -0.019473 0.004710 0.004710 0.026609
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Si 0.393286 0.950332
|
||
|
2 H -0.131095 0.016556
|
||
|
3 H -0.131095 0.016556
|
||
|
4 H -0.131095 0.016556
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Si 0.000000 1.000000
|
||
|
Electronic spatial extent (au): <R**2>= 59.4230
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -0.0109 Tot= 0.0109
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -16.1228 YY= -16.1228 ZZ= -16.4412
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.1062 YY= 0.1062 ZZ= -0.2123
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= -1.0484 ZZZ= -2.1248 XYY= 0.0000
|
||
|
XXY= 1.0484 XXZ= 0.5124 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.5124 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -43.3408 YYYY= -43.3408 ZZZZ= -33.4808 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.1919 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -14.4469 XXZZ= -12.6621 YYZZ= -12.6621
|
||
|
XXYZ= 0.1919 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 1.561722606086D+01 E-N=-7.242136505301D+02 KE= 2.906511404455D+02
|
||
|
Symmetry A' KE= 2.645753520864D+02
|
||
|
Symmetry A" KE= 2.607578835902D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -68.785813 92.241097
|
||
|
2 (A1)--O -6.135774 13.240814
|
||
|
3 (E)--O -4.248360 12.199945
|
||
|
4 (E)--O -4.238717 12.199945
|
||
|
5 (A1)--O -4.238717 12.197948
|
||
|
6 (A1)--O -0.728522 1.059351
|
||
|
7 (E)--O -0.496359 0.837949
|
||
|
8 (E)--O -0.496359 0.837949
|
||
|
9 (A1)--O -0.335823 1.021143
|
||
|
10 (E)--V 0.118449 0.251416
|
||
|
11 (E)--V 0.118449 0.251416
|
||
|
12 (A1)--V 0.137205 0.545677
|
||
|
13 (A1)--V 0.181146 0.364383
|
||
|
14 (E)--V 0.206669 0.575137
|
||
|
15 (E)--V 0.206669 0.575137
|
||
|
16 (A1)--V 0.224685 0.553886
|
||
|
17 (E)--V 0.254115 0.431624
|
||
|
18 (E)--V 0.254115 0.431624
|
||
|
19 (E)--V 0.325491 0.562126
|
||
|
20 (E)--V 0.325491 0.562126
|
||
|
21 (A1)--V 0.352595 0.500774
|
||
|
22 (A1)--V 0.453880 1.180145
|
||
|
23 (E)--V 0.555599 0.875392
|
||
|
24 (E)--V 0.555599 0.875392
|
||
|
25 (A2)--V 0.668633 0.820122
|
||
|
26 (E)--V 0.696211 0.880422
|
||
|
27 (E)--V 0.696211 0.880422
|
||
|
28 (A1)--V 0.728547 0.987093
|
||
|
29 (E)--V 0.756962 1.304345
|
||
|
30 (E)--V 0.756962 1.304345
|
||
|
31 (A1)--V 0.779861 1.103874
|
||
|
32 (E)--V 0.794283 1.189863
|
||
|
33 (E)--V 0.794283 1.189863
|
||
|
34 (E)--V 0.874872 1.206983
|
||
|
35 (E)--V 0.874872 1.206983
|
||
|
36 (A1)--V 0.919768 1.331489
|
||
|
37 (A1)--V 0.963428 2.297719
|
||
|
38 (E)--V 0.984347 1.399834
|
||
|
39 (E)--V 0.984347 1.399834
|
||
|
40 (A1)--V 1.023037 1.241625
|
||
|
41 (A2)--V 1.059424 1.141017
|
||
|
42 (E)--V 1.087460 1.260559
|
||
|
43 (E)--V 1.087460 1.260559
|
||
|
44 (E)--V 1.169744 1.582540
|
||
|
45 (E)--V 1.169744 1.582540
|
||
|
46 (A1)--V 1.234843 2.835094
|
||
|
47 (A1)--V 1.398096 2.549782
|
||
|
48 (E)--V 1.457170 2.672487
|
||
|
49 (E)--V 1.457170 2.672487
|
||
|
50 (E)--V 1.798957 2.362285
|
||
|
51 (E)--V 1.798957 2.362285
|
||
|
52 (A1)--V 1.832060 2.436864
|
||
|
53 (A2)--V 1.970034 2.391241
|
||
|
54 (E)--V 2.008412 2.290655
|
||
|
55 (E)--V 2.008412 2.290655
|
||
|
56 (E)--V 2.051059 2.526143
|
||
|
57 (E)--V 2.051059 2.526143
|
||
|
58 (A1)--V 2.147245 2.655108
|
||
|
59 (E)--V 2.184805 3.012901
|
||
|
60 (E)--V 2.184805 3.012901
|
||
|
61 (A1)--V 2.276405 2.896560
|
||
|
62 (E)--V 2.276865 2.823217
|
||
|
63 (E)--V 2.276865 2.823217
|
||
|
64 (A2)--V 2.288037 2.508510
|
||
|
65 (E)--V 2.311521 3.054358
|
||
|
66 (E)--V 2.311521 3.054358
|
||
|
67 (A1)--V 2.345794 3.161648
|
||
|
68 (A1)--V 2.373084 2.760150
|
||
|
69 (E)--V 2.478601 3.829457
|
||
|
70 (E)--V 2.478601 3.829457
|
||
|
71 (E)--V 2.521188 3.049391
|
||
|
72 (E)--V 2.521188 3.049391
|
||
|
73 (A2)--V 2.549107 2.868935
|
||
|
74 (A1)--V 2.572922 2.885719
|
||
|
75 (E)--V 2.587442 2.983230
|
||
|
76 (E)--V 2.587442 2.983230
|
||
|
77 (A1)--V 2.662070 3.253833
|
||
|
78 (E)--V 2.704208 3.011377
|
||
|
79 (E)--V 2.704208 3.011377
|
||
|
80 (E)--V 2.818434 3.039205
|
||
|
81 (E)--V 2.818434 3.039205
|
||
|
82 (A2)--V 2.868773 3.100160
|
||
|
83 (A1)--V 2.872475 3.126563
|
||
|
84 (E)--V 3.032291 3.427290
|
||
|
85 (E)--V 3.032291 3.427290
|
||
|
86 (E)--V 3.159045 4.028184
|
||
|
87 (E)--V 3.159045 4.028184
|
||
|
88 (A1)--V 3.222324 4.396049
|
||
|
89 (E)--V 3.425401 3.722271
|
||
|
90 (E)--V 3.425401 3.722271
|
||
|
91 (A1)--V 3.584961 4.203726
|
||
|
92 (E)--V 3.590908 4.194850
|
||
|
93 (E)--V 3.590908 4.194850
|
||
|
94 (A1)--V 3.691301 5.242168
|
||
|
95 (E)--V 3.755338 4.683882
|
||
|
96 (E)--V 3.755338 4.683882
|
||
|
97 (A2)--V 3.848310 4.333967
|
||
|
98 (A1)--V 5.940558 8.099712
|
||
|
99 (A2)--V 6.076602 6.294246
|
||
|
100 (E)--V 6.101983 6.338889
|
||
|
101 (E)--V 6.101983 6.338889
|
||
|
102 (E)--V 6.124305 6.349420
|
||
|
103 (E)--V 6.124305 6.349420
|
||
|
104 (A1)--V 6.209696 6.444537
|
||
|
105 (A1)--V 6.347882 6.700955
|
||
|
106 (E)--V 6.348703 6.696395
|
||
|
107 (E)--V 6.348703 6.696395
|
||
|
108 (A2)--V 6.434196 6.707878
|
||
|
109 (E)--V 6.470543 6.853721
|
||
|
110 (E)--V 6.470543 6.853721
|
||
|
111 (E)--V 6.598595 7.288102
|
||
|
112 (E)--V 6.598595 7.288102
|
||
|
113 (A1)--V 6.636344 7.475493
|
||
|
114 (E)--V 6.813759 7.267562
|
||
|
115 (E)--V 6.813759 7.267562
|
||
|
116 (A1)--V 6.820506 7.646219
|
||
|
117 (E)--V 6.827250 7.267544
|
||
|
118 (E)--V 6.827250 7.267544
|
||
|
119 (A2)--V 7.084676 7.571998
|
||
|
120 (E)--V 7.596070 9.796673
|
||
|
121 (E)--V 7.596070 9.796673
|
||
|
122 (A1)--V 7.821239 9.937759
|
||
|
123 (E)--V 8.010077 9.258890
|
||
|
124 (E)--V 8.010077 9.258890
|
||
|
125 (E)--V 8.153974 8.934280
|
||
|
126 (E)--V 8.153974 8.934280
|
||
|
127 (A1)--V 8.188544 9.091281
|
||
|
128 (A1)--V 8.284629 10.753035
|
||
|
129 (E)--V 8.304327 9.057598
|
||
|
130 (E)--V 8.304327 9.057598
|
||
|
131 (A2)--V 8.306679 8.792576
|
||
|
132 (E)--V 8.372478 8.955631
|
||
|
133 (E)--V 8.372478 8.955631
|
||
|
134 (A2)--V 8.449472 9.152631
|
||
|
135 (A1)--V 8.482022 9.044733
|
||
|
136 (E)--V 8.489432 8.996309
|
||
|
137 (E)--V 8.489432 8.996309
|
||
|
138 (E)--V 8.918341 9.440853
|
||
|
139 (E)--V 8.918341 9.440853
|
||
|
140 (A2)--V 8.956079 9.492375
|
||
|
141 (A1)--V 8.983020 9.539326
|
||
|
142 (E)--V 9.079630 9.603192
|
||
|
143 (E)--V 9.079630 9.603192
|
||
|
144 (E)--V 9.305196 10.069695
|
||
|
145 (E)--V 9.305196 10.069695
|
||
|
146 (A1)--V 9.433797 10.326247
|
||
|
147 (E)--V 10.459108 14.471623
|
||
|
148 (E)--V 10.459108 14.471623
|
||
|
149 (A1)--V 13.001157 19.381311
|
||
|
Total kinetic energy from orbitals= 2.916722833150D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Si(29) 0.54110 -480.89321 -171.59465 -160.40871
|
||
|
2 H(1) 0.00758 33.89949 12.09618 11.30765
|
||
|
3 H(1) 0.00758 33.89949 12.09618 11.30765
|
||
|
4 H(1) 0.00758 33.89949 12.09618 11.30765
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom -0.673462 -0.673462 1.346925
|
||
|
2 Atom -0.016521 0.009876 0.006645
|
||
|
3 Atom 0.003277 -0.009922 0.006645
|
||
|
4 Atom 0.003277 -0.009922 0.006645
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 -0.011300
|
||
|
3 Atom -0.011430 -0.009786 0.005650
|
||
|
4 Atom 0.011430 0.009786 0.005650
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -0.6735 71.444 25.493 23.831 0.9535 0.3015 0.0000
|
||
|
1 Si(29) Bbb -0.6735 71.444 25.493 23.831 -0.3015 0.9535 0.0000
|
||
|
Bcc 1.3469 -142.887 -50.986 -47.662 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa -0.0165 -8.815 -3.145 -2.940 1.0000 0.0000 0.0000
|
||
|
2 H(1) Bbb -0.0032 -1.683 -0.601 -0.561 0.0000 0.6552 0.7555
|
||
|
Bcc 0.0197 10.498 3.746 3.502 0.0000 0.7555 -0.6552
|
||
|
|
||
|
Baa -0.0165 -8.815 -3.145 -2.940 0.5000 0.8660 0.0000
|
||
|
3 H(1) Bbb -0.0032 -1.683 -0.601 -0.561 0.5674 -0.3276 0.7555
|
||
|
Bcc 0.0197 10.498 3.746 3.502 -0.6543 0.3777 0.6552
|
||
|
|
||
|
Baa -0.0165 -8.815 -3.145 -2.940 -0.5000 0.8660 0.0000
|
||
|
4 H(1) Bbb -0.0032 -1.683 -0.601 -0.561 -0.5674 -0.3276 0.7555
|
||
|
Bcc 0.0197 10.498 3.746 3.502 0.6543 0.3777 0.6552
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Sat Mar 30 22:05:14 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\H3Si1(2)\LOOS\30-Mar-2019
|
||
|
\0\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,2\Si\X,1,1.\H,1,1.484
|
||
|
80778,2,107.89090342\H,1,1.48480778,2,107.89090342,3,120.,0\H,1,1.4848
|
||
|
0778,2,107.89090342,3,-120.,0\\Version=ES64L-G09RevD.01\State=2-A1\HF=
|
||
|
-290.6433817\MP2=-290.769189\MP3=-290.7888849\PUHF=-290.6433817\PMP2-0
|
||
|
=-290.769189\MP4SDQ=-290.7926708\CCSD=-290.7938288\CCSD(T)=-290.797807
|
||
|
8\RMSD=9.380e-09\PG=C03V [C3(Si1),3SGV(H1)]\\@
|
||
|
|
||
|
|
||
|
This summer one third of the nation will be ill-housed
|
||
|
ill-nourished and ill-clad. Only they call it a vacation.
|
||
|
-- Jonas Salk
|
||
|
Job cpu time: 0 days 0 hours 4 minutes 32.6 seconds.
|
||
|
File lengths (MBytes): RWF= 459 Int= 0 D2E= 0 Chk= 3 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Sat Mar 30 22:05:14 2019.
|