8527 lines
573 KiB
Plaintext
8527 lines
573 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=SiH2_3B1.inp
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Output=SiH2_3B1.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-51356.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 51357.
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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 21:44:52 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 = 3
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Si
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X 1 1.
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H 1 R 2 A
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H 1 R 2 A 3 180. 0
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Variables:
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R 1.48656
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A 59.20731
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NAtoms= 3 NQM= 3 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
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IAtWgt= 28 1 1
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AtmWgt= 27.9769284 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 14.0000000 1.0000000 1.0000000
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Leave Link 101 at Sat Mar 30 21:44:52 2019, MaxMem= 33554432 cpu: 0.0
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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 1.276995 0.000000 0.761021
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3 1 0 -1.276995 0.000000 0.761021
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 Si 0.000000
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2 H 1.486563 0.000000
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3 H 1.486563 2.553990 0.000000
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Stoichiometry H2Si(3)
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Framework group C2V[C2(Si),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 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 0.095128
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2 1 0 0.000000 1.276995 -0.665893
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3 1 0 0.000000 -1.276995 -0.665893
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---------------------------------------------------------------------
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Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311
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Leave Link 202 at Sat Mar 30 21:44:52 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 91 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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 0.179765175726
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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 2.413170811704 -1.258356230081
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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 2.413170811704 -1.258356230081
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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 2.413170811704 -1.258356230081
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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 2.413170811704 -1.258356230081
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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 2.413170811704 -1.258356230081
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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 2.413170811704 -1.258356230081
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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 2.413170811704 -1.258356230081
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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 2.413170811704 -1.258356230081
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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 2.413170811704 -1.258356230081
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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 2.413170811704 -1.258356230081
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0.1397000000D+01 0.1000000000D+01
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Atom H3 Shell 28 S 3 bf 90 - 90 0.000000000000 -2.413170811704 -1.258356230081
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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 0.000000000000 -2.413170811704 -1.258356230081
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0.7977000000D+00 0.1000000000D+01
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Atom H3 Shell 30 S 1 bf 92 - 92 0.000000000000 -2.413170811704 -1.258356230081
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0.2581000000D+00 0.1000000000D+01
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Atom H3 Shell 31 S 1 bf 93 - 93 0.000000000000 -2.413170811704 -1.258356230081
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0.8989000000D-01 0.1000000000D+01
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Atom H3 Shell 32 P 1 bf 94 - 96 0.000000000000 -2.413170811704 -1.258356230081
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0.2292000000D+01 0.1000000000D+01
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Atom H3 Shell 33 P 1 bf 97 - 99 0.000000000000 -2.413170811704 -1.258356230081
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0.8380000000D+00 0.1000000000D+01
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Atom H3 Shell 34 P 1 bf 100 - 102 0.000000000000 -2.413170811704 -1.258356230081
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0.2920000000D+00 0.1000000000D+01
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Atom H3 Shell 35 D 1 bf 103 - 107 0.000000000000 -2.413170811704 -1.258356230081
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0.2062000000D+01 0.1000000000D+01
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Atom H3 Shell 36 D 1 bf 108 - 112 0.000000000000 -2.413170811704 -1.258356230081
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0.6620000000D+00 0.1000000000D+01
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Atom H3 Shell 37 F 1 bf 113 - 119 0.000000000000 -2.413170811704 -1.258356230081
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0.1397000000D+01 0.1000000000D+01
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There are 56 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 19 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 28 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 41 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 44 symmetry adapted basis functions of A1 symmetry.
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There are 17 symmetry adapted basis functions of A2 symmetry.
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There are 24 symmetry adapted basis functions of B1 symmetry.
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There are 34 symmetry adapted basis functions of B2 symmetry.
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119 basis functions, 207 primitive gaussians, 144 cartesian basis functions
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9 alpha electrons 7 beta electrons
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nuclear repulsion energy 10.1744581641 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Sat Mar 30 21:44:52 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 119 RedAO= T EigKep= 5.29D-04 NBF= 44 17 24 34
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NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 44 17 24 34
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Leave Link 302 at Sat Mar 30 21:44:53 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Sat Mar 30 21:44:53 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -289.689703867975
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
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Virtual (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2)
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(A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (A2)
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(B1) (A1) (B1) (B2) (A1) (B1) (A1) (A1) (B2) (B1)
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(A2) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B2) (B1)
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(A2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B1) (A1)
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(A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2)
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(A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1)
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(A2) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (A1)
|
|
(B1) (A1) (B2) (A2) (B2) (A2) (A1) (B1) (A1) (B2)
|
|
(B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1)
|
|
(B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1)
|
|
The electronic state of the initial guess is 3-B1.
|
|
Leave Link 401 at Sat Mar 30 21:44:53 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=32044790.
|
|
IVT= 82890 IEndB= 82890 NGot= 33554432 MDV= 20552206
|
|
LenX= 20552206 LenY= 20531029
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -289.990881223727
|
|
DIIS: error= 5.90D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -289.990881223727 IErMin= 1 ErrMin= 5.90D-02
|
|
ErrMax= 5.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-01 BMatP= 1.12D-01
|
|
IDIUse=3 WtCom= 4.10D-01 WtEn= 5.90D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.223 Goal= None Shift= 0.000
|
|
GapD= 0.223 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
|
Damping current iteration by 5.00D-01
|
|
RMSDP=1.90D-03 MaxDP=5.55D-02 OVMax= 9.80D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -290.005609798873 Delta-E= -0.014728575146 Rises=F Damp=T
|
|
DIIS: error= 2.88D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -290.005609798873 IErMin= 2 ErrMin= 2.88D-02
|
|
ErrMax= 2.88D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-02 BMatP= 1.12D-01
|
|
IDIUse=3 WtCom= 7.12D-01 WtEn= 2.88D-01
|
|
Coeff-Com: -0.916D+00 0.192D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.652D+00 0.165D+01
|
|
Gap= 0.193 Goal= None Shift= 0.000
|
|
RMSDP=2.02D-03 MaxDP=1.08D-01 DE=-1.47D-02 OVMax= 5.86D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -290.022350328090 Delta-E= -0.016740529217 Rises=F Damp=F
|
|
DIIS: error= 9.39D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -290.022350328090 IErMin= 3 ErrMin= 9.39D-03
|
|
ErrMax= 9.39D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-03 BMatP= 2.68D-02
|
|
IDIUse=3 WtCom= 9.06D-01 WtEn= 9.39D-02
|
|
Coeff-Com: -0.450D+00 0.901D+00 0.550D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.408D+00 0.816D+00 0.592D+00
|
|
Gap= 0.194 Goal= None Shift= 0.000
|
|
RMSDP=8.25D-04 MaxDP=5.13D-02 DE=-1.67D-02 OVMax= 3.66D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -290.024702103584 Delta-E= -0.002351775494 Rises=F Damp=F
|
|
DIIS: error= 4.60D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -290.024702103584 IErMin= 4 ErrMin= 4.60D-03
|
|
ErrMax= 4.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-04 BMatP= 1.25D-03
|
|
IDIUse=3 WtCom= 9.54D-01 WtEn= 4.60D-02
|
|
Coeff-Com: -0.781D-01 0.152D+00-0.429D+00 0.136D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.745D-01 0.145D+00-0.409D+00 0.134D+01
|
|
Gap= 0.195 Goal= None Shift= 0.000
|
|
RMSDP=2.42D-04 MaxDP=9.12D-03 DE=-2.35D-03 OVMax= 2.20D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -290.025381549148 Delta-E= -0.000679445565 Rises=F Damp=F
|
|
DIIS: error= 1.75D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -290.025381549148 IErMin= 5 ErrMin= 1.75D-03
|
|
ErrMax= 1.75D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-05 BMatP= 2.33D-04
|
|
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.75D-02
|
|
Coeff-Com: -0.420D-02 0.797D-02-0.742D-01-0.234D+00 0.130D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.413D-02 0.783D-02-0.729D-01-0.230D+00 0.130D+01
|
|
Gap= 0.195 Goal= None Shift= 0.000
|
|
RMSDP=1.28D-04 MaxDP=5.78D-03 DE=-6.79D-04 OVMax= 1.08D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -290.025481466671 Delta-E= -0.000099917523 Rises=F Damp=F
|
|
DIIS: error= 3.33D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -290.025481466671 IErMin= 6 ErrMin= 3.33D-04
|
|
ErrMax= 3.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-07 BMatP= 2.88D-05
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.33D-03
|
|
Coeff-Com: 0.604D-02-0.113D-01 0.916D-02-0.375D-01-0.124D+00 0.116D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.602D-02-0.112D-01 0.913D-02-0.374D-01-0.124D+00 0.116D+01
|
|
Gap= 0.195 Goal= None Shift= 0.000
|
|
RMSDP=2.80D-05 MaxDP=1.94D-03 DE=-9.99D-05 OVMax= 2.51D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -290.025484447778 Delta-E= -0.000002981107 Rises=F Damp=F
|
|
DIIS: error= 5.36D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -290.025484447778 IErMin= 7 ErrMin= 5.36D-05
|
|
ErrMax= 5.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-08 BMatP= 9.47D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.346D-03-0.786D-03 0.222D-02 0.337D-01-0.100D+00 0.948D-01
|
|
Coeff-Com: 0.970D+00
|
|
Coeff: 0.346D-03-0.786D-03 0.222D-02 0.337D-01-0.100D+00 0.948D-01
|
|
Coeff: 0.970D+00
|
|
Gap= 0.195 Goal= None Shift= 0.000
|
|
RMSDP=9.80D-06 MaxDP=6.57D-04 DE=-2.98D-06 OVMax= 4.14D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -290.025484578569 Delta-E= -0.000000130791 Rises=F Damp=F
|
|
DIIS: error= 8.11D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -290.025484578569 IErMin= 8 ErrMin= 8.11D-06
|
|
ErrMax= 8.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-09 BMatP= 7.02D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.136D-03 0.251D-03 0.510D-03-0.318D-02 0.112D-01-0.444D-01
|
|
Coeff-Com: -0.109D+00 0.114D+01
|
|
Coeff: -0.136D-03 0.251D-03 0.510D-03-0.318D-02 0.112D-01-0.444D-01
|
|
Coeff: -0.109D+00 0.114D+01
|
|
Gap= 0.195 Goal= None Shift= 0.000
|
|
RMSDP=2.19D-06 MaxDP=1.35D-04 DE=-1.31D-07 OVMax= 7.62D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -290.025484582341 Delta-E= -0.000000003772 Rises=F Damp=F
|
|
DIIS: error= 1.31D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -290.025484582341 IErMin= 9 ErrMin= 1.31D-06
|
|
ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-11 BMatP= 1.66D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.227D-04-0.389D-04-0.116D-03-0.175D-02 0.486D-02-0.538D-02
|
|
Coeff-Com: -0.450D-01 0.598D-01 0.988D+00
|
|
Coeff: 0.227D-04-0.389D-04-0.116D-03-0.175D-02 0.486D-02-0.538D-02
|
|
Coeff: -0.450D-01 0.598D-01 0.988D+00
|
|
Gap= 0.195 Goal= None Shift= 0.000
|
|
RMSDP=8.55D-07 MaxDP=5.18D-05 DE=-3.77D-09 OVMax= 1.94D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -290.025484582513 Delta-E= -0.000000000172 Rises=F Damp=F
|
|
DIIS: error= 4.45D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -290.025484582513 IErMin=10 ErrMin= 4.45D-07
|
|
ErrMax= 4.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-12 BMatP= 7.79D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.147D-04-0.286D-04-0.613D-05 0.566D-04-0.303D-03 0.191D-02
|
|
Coeff-Com: 0.275D-02-0.586D-01 0.859D-01 0.968D+00
|
|
Coeff: 0.147D-04-0.286D-04-0.613D-05 0.566D-04-0.303D-03 0.191D-02
|
|
Coeff: 0.275D-02-0.586D-01 0.859D-01 0.968D+00
|
|
Gap= 0.195 Goal= None Shift= 0.000
|
|
RMSDP=2.19D-07 MaxDP=1.28D-05 DE=-1.72D-10 OVMax= 4.16D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -290.025484582528 Delta-E= -0.000000000015 Rises=F Damp=F
|
|
DIIS: error= 1.42D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -290.025484582528 IErMin=11 ErrMin= 1.42D-07
|
|
ErrMax= 1.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-13 BMatP= 5.55D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.179D-05-0.377D-05 0.112D-04 0.569D-04-0.120D-03 0.166D-03
|
|
Coeff-Com: 0.108D-02-0.435D-03-0.349D-01-0.241D-01 0.106D+01
|
|
Coeff: 0.179D-05-0.377D-05 0.112D-04 0.569D-04-0.120D-03 0.166D-03
|
|
Coeff: 0.108D-02-0.435D-03-0.349D-01-0.241D-01 0.106D+01
|
|
Gap= 0.195 Goal= None Shift= 0.000
|
|
RMSDP=4.59D-08 MaxDP=2.25D-06 DE=-1.50D-11 OVMax= 1.11D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -290.025484582529 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 2.21D-08 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -290.025484582529 IErMin=12 ErrMin= 2.21D-08
|
|
ErrMax= 2.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-14 BMatP= 4.31D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.711D-06-0.137D-05-0.120D-05-0.788D-05 0.340D-04-0.465D-04
|
|
Coeff-Com: -0.292D-03 0.212D-02-0.204D-02-0.435D-01 0.798D-02 0.104D+01
|
|
Coeff: 0.711D-06-0.137D-05-0.120D-05-0.788D-05 0.340D-04-0.465D-04
|
|
Coeff: -0.292D-03 0.212D-02-0.204D-02-0.435D-01 0.798D-02 0.104D+01
|
|
Gap= 0.195 Goal= None Shift= 0.000
|
|
RMSDP=6.50D-09 MaxDP=5.28D-07 DE=-1.48D-12 OVMax= 1.53D-07
|
|
|
|
SCF Done: E(ROHF) = -290.025484583 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.65D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.900283593169D+02 PE=-7.120385627049D+02 EE= 1.218102606414D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Sat Mar 30 21:44:57 2019, MaxMem= 33554432 cpu: 3.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
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 3.03D-04
|
|
Largest core mixing into a valence orbital is 8.61D-05
|
|
Largest valence mixing into a core orbital is 3.24D-04
|
|
Largest core mixing into a valence orbital is 7.94D-05
|
|
Range of M.O.s used for correlation: 6 119
|
|
NBasis= 119 NAE= 9 NBE= 7 NFC= 5 NFV= 0
|
|
NROrb= 114 NOA= 4 NOB= 2 NVA= 110 NVB= 112
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.14357543D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.14084047D+02
|
|
|
|
Singles contribution to E2= -0.1204836240D-02
|
|
Leave Link 801 at Sat Mar 30 21:44:58 2019, MaxMem= 33554432 cpu: 1.7
|
|
(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= 32925076
|
|
LASXX= 726119 LTotXX= 726119 LenRXX= 1475466
|
|
LTotAB= 749347 MaxLAS= 3213888 LenRXY= 0
|
|
NonZer= 2201585 LenScr= 3932160 LnRSAI= 3213888
|
|
LnScr1= 5308416 LExtra= 0 Total= 13929930
|
|
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= 2 LenV= 32925076
|
|
LASXX= 370704 LTotXX= 370704 LenRXX= 726706
|
|
LTotAB= 356002 MaxLAS= 1606944 LenRXY= 0
|
|
NonZer= 1097410 LenScr= 2162688 LnRSAI= 1606944
|
|
LnScr1= 2949120 LExtra= 0 Total= 7445458
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
|
(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 = 0.8428176929D-02 E2= -0.1466586188D-01
|
|
alpha-beta T2 = 0.3372374730D-01 E2= -0.8079160723D-01
|
|
beta-beta T2 = 0.5803210449D-03 E2= -0.1191583928D-02
|
|
ANorm= 0.1021694949D+01
|
|
E2 = -0.9785388928D-01 EUMP2 = -0.29012333847181D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.29002548458D+03 E(PMP2)= -0.29012333847D+03
|
|
Leave Link 804 at Sat Mar 30 21:45:06 2019, MaxMem= 33554432 cpu: 7.5
|
|
(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.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=31963464.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
MP4(R+Q)= 0.18544678D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.2713273D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0956593196
|
|
E3= -0.16323526D-01 EROMP3= -0.29013966200D+03
|
|
E4(SDQ)= -0.32806112D-02 ROMP4(SDQ)= -0.29014294261D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.95608244E-01 E(Corr)= -290.12109283
|
|
NORM(A)= 0.10205127D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.7348968D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0976068938
|
|
DE(Corr)= -0.11157297 E(CORR)= -290.13705755 Delta=-1.60D-02
|
|
NORM(A)= 0.10215806D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.5915932D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1094063396
|
|
DE(Corr)= -0.11213034 E(CORR)= -290.13761492 Delta=-5.57D-04
|
|
NORM(A)= 0.10295295D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 7.1318851D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1186594279
|
|
DE(Corr)= -0.11567611 E(CORR)= -290.14116070 Delta=-3.55D-03
|
|
NORM(A)= 0.10383637D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 5.0833955D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1185877554
|
|
DE(Corr)= -0.11866930 E(CORR)= -290.14415389 Delta=-2.99D-03
|
|
NORM(A)= 0.10385546D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.9843534D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1187225111
|
|
DE(Corr)= -0.11867239 E(CORR)= -290.14415698 Delta=-3.09D-06
|
|
NORM(A)= 0.10387539D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 6.5750818D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1187227627
|
|
DE(Corr)= -0.11872039 E(CORR)= -290.14420498 Delta=-4.80D-05
|
|
NORM(A)= 0.10387584D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 2.2774363D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1187203386
|
|
DE(Corr)= -0.11872062 E(CORR)= -290.14420520 Delta=-2.28D-07
|
|
NORM(A)= 0.10387540D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 7.5856409D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1187197413
|
|
DE(Corr)= -0.11872005 E(CORR)= -290.14420463 Delta= 5.71D-07
|
|
NORM(A)= 0.10387540D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 2.5243810D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1187204133
|
|
DE(Corr)= -0.11872013 E(CORR)= -290.14420471 Delta=-7.44D-08
|
|
NORM(A)= 0.10387549D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 6.9742048D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1187204489
|
|
DE(Corr)= -0.11872040 E(CORR)= -290.14420499 Delta=-2.79D-07
|
|
NORM(A)= 0.10387550D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 3.2189335D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1187204612
|
|
DE(Corr)= -0.11872045 E(CORR)= -290.14420503 Delta=-4.59D-08
|
|
NORM(A)= 0.10387550D+01
|
|
CI/CC converged in 12 iterations to DelEn=-4.59D-08 Conv= 1.00D-07 ErrA1= 3.22D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.86D-02
|
|
Time for triples= 100.22 seconds.
|
|
T4(CCSD)= -0.36984916D-02
|
|
T5(CCSD)= 0.84960738D-04
|
|
CCSD(T)= -0.29014781856D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Sat Mar 30 21:53:35 2019, MaxMem= 33554432 cpu: 109.6
|
|
(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) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
|
|
Virtual (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B2)
|
|
(A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (B1)
|
|
(A1) (A2) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (B1)
|
|
(A2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B2) (B1)
|
|
(A2) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B1) (A1)
|
|
(B2) (A1) (A1) (B2) (A2) (B1) (B1) (B2) (A1) (B2)
|
|
(A1) (A2) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (A1)
|
|
(A2) (B2) (A1) (B2) (B1) (A2) (B2) (B1) (A1) (A1)
|
|
(B1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2)
|
|
(B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1)
|
|
(B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B2) (A1)
|
|
The electronic state is 3-B1.
|
|
Alpha occ. eigenvalues -- -68.79868 -6.14883 -4.26047 -4.25685 -4.24875
|
|
Alpha occ. eigenvalues -- -0.72697 -0.51543 -0.39105 -0.30416
|
|
Alpha virt. eigenvalues -- 0.11753 0.11835 0.17357 0.20013 0.20151
|
|
Alpha virt. eigenvalues -- 0.20744 0.24624 0.24650 0.24753 0.32601
|
|
Alpha virt. eigenvalues -- 0.34133 0.46849 0.56352 0.67393 0.70511
|
|
Alpha virt. eigenvalues -- 0.70802 0.74091 0.76242 0.76992 0.77209
|
|
Alpha virt. eigenvalues -- 0.79941 0.80655 0.81450 0.87384 0.91848
|
|
Alpha virt. eigenvalues -- 0.96716 0.98250 1.01304 1.01778 1.04815
|
|
Alpha virt. eigenvalues -- 1.08690 1.15838 1.22278 1.41049 1.42828
|
|
Alpha virt. eigenvalues -- 1.75302 1.79820 1.96696 2.00409 2.07783
|
|
Alpha virt. eigenvalues -- 2.09409 2.10565 2.14746 2.15283 2.20646
|
|
Alpha virt. eigenvalues -- 2.20972 2.21469 2.21870 2.23958 2.26275
|
|
Alpha virt. eigenvalues -- 2.30834 2.31548 2.36706 2.41340 2.41360
|
|
Alpha virt. eigenvalues -- 2.41499 2.49890 2.57377 2.58739 2.63283
|
|
Alpha virt. eigenvalues -- 2.65427 2.76971 2.79249 2.83041 2.84428
|
|
Alpha virt. eigenvalues -- 2.94735 3.15069 3.31051 3.39383 3.42280
|
|
Alpha virt. eigenvalues -- 3.48828 3.56678 3.65204 3.74366 5.25047
|
|
Alpha virt. eigenvalues -- 6.09523 6.10013 6.13436 6.13671 6.17706
|
|
Alpha virt. eigenvalues -- 6.27886 6.40327 6.41339 6.53718 6.61421
|
|
Alpha virt. eigenvalues -- 6.66550 6.70449 6.80012 6.82106 6.89922
|
|
Alpha virt. eigenvalues -- 7.60568 7.76131 8.00847 8.14570 8.17141
|
|
Alpha virt. eigenvalues -- 8.18521 8.24115 8.31816 8.35696 8.36838
|
|
Alpha virt. eigenvalues -- 8.38729 8.48322 8.90284 8.91944 8.96049
|
|
Alpha virt. eigenvalues -- 8.96215 9.28750 9.29900 10.52773 12.07436
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -68.79868 -6.14883 -4.26047 -4.25685 -4.24875
|
|
1 1 Si 1S 1.00046 -0.26698 0.00000 0.00020 0.00000
|
|
2 2S -0.00467 0.52397 0.00000 -0.00083 0.00000
|
|
3 3S -0.00246 -0.51965 0.00000 0.00010 0.00000
|
|
4 4S -0.00066 0.03076 0.00000 0.00173 0.00000
|
|
5 5S 0.00004 -0.01229 0.00000 -0.00441 0.00000
|
|
6 6S -0.00017 0.00265 0.00000 -0.00066 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 1.06683
|
|
8 7PY 0.00000 0.00000 1.06647 0.00000 0.00000
|
|
9 7PZ -0.00004 0.00103 0.00000 1.06657 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.15067
|
|
11 8PY 0.00000 0.00000 0.15029 0.00000 0.00000
|
|
12 8PZ -0.00005 0.00026 0.00000 0.15071 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.02000
|
|
14 9PY 0.00000 0.00000 0.01950 0.00000 0.00000
|
|
15 9PZ 0.00014 0.00051 0.00000 0.02068 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00223
|
|
17 10PY 0.00000 0.00000 -0.00082 0.00000 0.00000
|
|
18 10PZ 0.00013 0.00100 0.00000 -0.00063 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00057
|
|
20 11PY 0.00000 0.00000 0.00028 0.00000 0.00000
|
|
21 11PZ 0.00001 -0.00030 0.00000 0.00061 0.00000
|
|
22 12D 0 0.00000 0.00007 0.00000 0.00025 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
24 12D-1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
25 12D+2 0.00002 0.00034 0.00000 0.00048 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00002 -0.00008 0.00000 0.00004 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
29 13D-1 0.00000 0.00000 -0.00132 0.00000 0.00000
|
|
30 13D+2 0.00014 0.00055 0.00000 0.00132 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00027 0.00000 0.00050 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00040
|
|
34 14D-1 0.00000 0.00000 0.00142 0.00000 0.00000
|
|
35 14D+2 0.00001 0.00042 0.00000 -0.00048 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.00001 -0.00016 0.00000 -0.00039 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
39 15F-1 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
40 15F+2 -0.00003 -0.00024 0.00000 -0.00057 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 -0.00019 0.00000 0.00000
|
|
44 16F 0 -0.00004 -0.00014 0.00000 0.00003 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
46 16F-1 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
47 16F+2 -0.00007 -0.00025 0.00000 -0.00009 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 0.00012
|
|
50 16F-3 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
51 17G 0 0.00001 0.00005 0.00000 0.00006 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 -0.00007 0.00000 0.00000
|
|
54 17G+2 0.00002 0.00007 0.00000 0.00007 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 -0.00002
|
|
57 17G-3 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
58 17G+4 -0.00002 -0.00003 0.00000 -0.00008 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.00001 0.00006 0.00023 -0.00014 0.00000
|
|
61 2S 0.00002 0.00009 0.00079 -0.00064 0.00000
|
|
62 3S 0.00022 0.00242 0.00010 0.00192 0.00000
|
|
63 4S 0.00005 -0.00047 -0.00003 0.00047 0.00000
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
65 5PY 0.00001 0.00006 -0.00005 0.00008 0.00000
|
|
66 5PZ -0.00001 -0.00003 0.00001 -0.00003 0.00000
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
68 6PY -0.00006 -0.00035 -0.00049 0.00023 0.00000
|
|
69 6PZ 0.00003 0.00018 0.00042 -0.00008 0.00000
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
71 7PY -0.00010 -0.00069 0.00024 -0.00078 0.00000
|
|
72 7PZ 0.00006 0.00037 0.00010 0.00061 0.00000
|
|
73 8D 0 0.00000 0.00000 -0.00001 0.00004 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
75 8D-1 0.00000 -0.00006 -0.00010 0.00007 0.00000
|
|
76 8D+2 0.00000 -0.00005 -0.00008 0.00009 0.00000
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
78 9D 0 -0.00001 -0.00006 0.00007 0.00002 0.00000
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
80 9D-1 -0.00004 -0.00024 -0.00041 -0.00003 0.00000
|
|
81 9D+2 -0.00003 -0.00021 -0.00019 0.00000 0.00000
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
83 10F 0 0.00000 -0.00008 -0.00006 0.00003 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
85 10F-1 0.00000 -0.00003 -0.00007 -0.00004 0.00000
|
|
86 10F+2 0.00000 -0.00013 -0.00012 0.00002 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
89 10F-3 0.00000 0.00008 0.00006 -0.00004 0.00000
|
|
90 3 H 1S -0.00001 0.00006 -0.00023 -0.00014 0.00000
|
|
91 2S 0.00002 0.00009 -0.00079 -0.00064 0.00000
|
|
92 3S 0.00022 0.00242 -0.00010 0.00192 0.00000
|
|
93 4S 0.00005 -0.00047 0.00003 0.00047 0.00000
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
95 5PY -0.00001 -0.00006 -0.00005 -0.00008 0.00000
|
|
96 5PZ -0.00001 -0.00003 -0.00001 -0.00003 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
98 6PY 0.00006 0.00035 -0.00049 -0.00023 0.00000
|
|
99 6PZ 0.00003 0.00018 -0.00042 -0.00008 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
101 7PY 0.00010 0.00069 0.00024 0.00078 0.00000
|
|
102 7PZ 0.00006 0.00037 -0.00010 0.00061 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00001 0.00004 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
105 8D-1 0.00000 0.00006 -0.00010 -0.00007 0.00000
|
|
106 8D+2 0.00000 -0.00005 0.00008 0.00009 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
108 9D 0 -0.00001 -0.00006 -0.00007 0.00002 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
110 9D-1 0.00004 0.00024 -0.00041 0.00003 0.00000
|
|
111 9D+2 -0.00003 -0.00021 0.00019 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
113 10F 0 0.00000 -0.00008 0.00006 0.00003 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
115 10F-1 0.00000 0.00003 -0.00007 0.00004 0.00000
|
|
116 10F+2 0.00000 -0.00013 0.00012 0.00002 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
119 10F-3 0.00000 -0.00008 0.00006 0.00004 0.00000
|
|
6 7 8 9 10
|
|
(A1)--O (B2)--O (A1)--O (B1)--O (B2)--V
|
|
Eigenvalues -- -0.72697 -0.51543 -0.39105 -0.30416 0.11753
|
|
1 1 Si 1S 0.05226 0.00000 0.03632 0.00000 0.00000
|
|
2 2S -0.11059 0.00000 -0.07740 0.00000 0.00000
|
|
3 3S 0.27708 0.00000 0.20199 0.00000 0.00000
|
|
4 4S 0.19188 0.00000 0.11664 0.00000 0.00000
|
|
5 5S 0.40565 0.00000 0.43071 0.00000 0.00000
|
|
6 6S 0.08717 0.00000 0.29082 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.22519 0.00000
|
|
8 7PY 0.00000 -0.17272 0.00000 0.00000 -0.02573
|
|
9 7PZ 0.06842 0.00000 -0.18937 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.01754 0.00000
|
|
11 8PY 0.00000 -0.01491 0.00000 0.00000 -0.00358
|
|
12 8PZ 0.00631 0.00000 -0.01634 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.28948 0.00000
|
|
14 9PY 0.00000 0.20434 0.00000 0.00000 0.05022
|
|
15 9PZ -0.07737 0.00000 0.24645 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.54501 0.00000
|
|
17 10PY 0.00000 0.22876 0.00000 0.00000 0.00202
|
|
18 10PZ -0.08436 0.00000 0.39886 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.28604 0.00000
|
|
20 11PY 0.00000 0.03745 0.00000 0.00000 2.54645
|
|
21 11PZ -0.01760 0.00000 0.12276 0.00000 0.00000
|
|
22 12D 0 -0.00462 0.00000 0.02196 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.04121 0.00000
|
|
24 12D-1 0.00000 -0.02573 0.00000 0.00000 -0.27818
|
|
25 12D+2 -0.00966 0.00000 0.05233 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00567 0.00000 0.02640 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.03044 0.00000
|
|
29 13D-1 0.00000 -0.04428 0.00000 0.00000 0.14731
|
|
30 13D+2 -0.02675 0.00000 0.04727 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00404 0.00000 0.00958 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.01017 0.00000
|
|
34 14D-1 0.00000 -0.03543 0.00000 0.00000 0.02289
|
|
35 14D+2 -0.01997 0.00000 0.02580 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00248 0.00000 0.00106 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00164 0.00000
|
|
39 15F-1 0.00000 -0.00009 0.00000 0.00000 0.03652
|
|
40 15F+2 0.00486 0.00000 0.00819 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 0.01112 0.00000
|
|
43 15F-3 0.00000 -0.00299 0.00000 0.00000 -0.02612
|
|
44 16F 0 0.00594 0.00000 -0.00215 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00078 0.00000
|
|
46 16F-1 0.00000 0.00271 0.00000 0.00000 -0.00722
|
|
47 16F+2 0.01015 0.00000 -0.00233 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 0.00316 0.00000
|
|
50 16F-3 0.00000 -0.00824 0.00000 0.00000 0.02307
|
|
51 17G 0 -0.00158 0.00000 0.00045 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.00024 0.00000
|
|
53 17G-1 0.00000 0.00166 0.00000 0.00000 -0.01010
|
|
54 17G+2 -0.00171 0.00000 0.00121 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 0.00068 0.00000
|
|
57 17G-3 0.00000 0.00240 0.00000 0.00000 -0.00880
|
|
58 17G+4 0.00165 0.00000 0.00014 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.04132 0.05182 -0.02267 0.00000 -0.01720
|
|
61 2S 0.10696 0.13638 -0.06211 0.00000 -0.05433
|
|
62 3S 0.17500 0.23942 -0.11984 0.00000 -0.02637
|
|
63 4S 0.05816 0.11055 -0.09762 0.00000 -1.88356
|
|
64 5PX 0.00000 0.00000 0.00000 0.00147 0.00000
|
|
65 5PY -0.00199 -0.00175 0.00074 0.00000 0.00546
|
|
66 5PZ 0.00100 0.00131 0.00036 0.00000 -0.00177
|
|
67 6PX 0.00000 0.00000 0.00000 0.00608 0.00000
|
|
68 6PY -0.00790 -0.00693 0.00204 0.00000 -0.02257
|
|
69 6PZ 0.00416 0.00520 0.00216 0.00000 0.01569
|
|
70 7PX 0.00000 0.00000 0.00000 0.01584 0.00000
|
|
71 7PY -0.01426 -0.01700 0.00869 0.00000 0.05562
|
|
72 7PZ 0.00737 0.01032 0.00319 0.00000 0.01337
|
|
73 8D 0 -0.00008 -0.00004 0.00009 0.00000 -0.00027
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
75 8D-1 -0.00042 -0.00055 0.00010 0.00000 0.00086
|
|
76 8D+2 -0.00034 -0.00038 0.00018 0.00000 0.00004
|
|
77 8D-2 0.00000 0.00000 0.00000 -0.00024 0.00000
|
|
78 9D 0 -0.00006 -0.00003 0.00083 0.00000 0.00242
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00137 0.00000
|
|
80 9D-1 -0.00108 -0.00074 -0.00123 0.00000 -0.00893
|
|
81 9D+2 -0.00124 -0.00081 0.00035 0.00000 -0.00187
|
|
82 9D-2 0.00000 0.00000 0.00000 -0.00215 0.00000
|
|
83 10F 0 0.00007 0.00006 -0.00013 0.00000 -0.00059
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
85 10F-1 -0.00001 0.00003 -0.00016 0.00000 -0.00014
|
|
86 10F+2 0.00003 0.00006 -0.00019 0.00000 -0.00019
|
|
87 10F-2 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
89 10F-3 0.00005 -0.00010 -0.00001 0.00000 -0.00003
|
|
90 3 H 1S 0.04132 -0.05182 -0.02267 0.00000 0.01720
|
|
91 2S 0.10696 -0.13638 -0.06211 0.00000 0.05433
|
|
92 3S 0.17500 -0.23942 -0.11984 0.00000 0.02637
|
|
93 4S 0.05816 -0.11055 -0.09762 0.00000 1.88356
|
|
94 5PX 0.00000 0.00000 0.00000 0.00147 0.00000
|
|
95 5PY 0.00199 -0.00175 -0.00074 0.00000 0.00546
|
|
96 5PZ 0.00100 -0.00131 0.00036 0.00000 0.00177
|
|
97 6PX 0.00000 0.00000 0.00000 0.00608 0.00000
|
|
98 6PY 0.00790 -0.00693 -0.00204 0.00000 -0.02257
|
|
99 6PZ 0.00416 -0.00520 0.00216 0.00000 -0.01569
|
|
100 7PX 0.00000 0.00000 0.00000 0.01584 0.00000
|
|
101 7PY 0.01426 -0.01700 -0.00869 0.00000 0.05562
|
|
102 7PZ 0.00737 -0.01032 0.00319 0.00000 -0.01337
|
|
103 8D 0 -0.00008 0.00004 0.00009 0.00000 0.00027
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
105 8D-1 0.00042 -0.00055 -0.00010 0.00000 0.00086
|
|
106 8D+2 -0.00034 0.00038 0.00018 0.00000 -0.00004
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00024 0.00000
|
|
108 9D 0 -0.00006 0.00003 0.00083 0.00000 -0.00242
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00137 0.00000
|
|
110 9D-1 0.00108 -0.00074 0.00123 0.00000 -0.00893
|
|
111 9D+2 -0.00124 0.00081 0.00035 0.00000 0.00187
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00215 0.00000
|
|
113 10F 0 0.00007 -0.00006 -0.00013 0.00000 0.00059
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
115 10F-1 0.00001 0.00003 0.00016 0.00000 -0.00014
|
|
116 10F+2 0.00003 -0.00006 -0.00019 0.00000 0.00019
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 -0.00015 0.00000
|
|
119 10F-3 -0.00005 -0.00010 0.00001 0.00000 -0.00003
|
|
11 12 13 14 15
|
|
(A1)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.11835 0.17357 0.20013 0.20151 0.20744
|
|
1 1 Si 1S 0.02356 0.01937 0.00000 0.00000 -0.00564
|
|
2 2S -0.05440 -0.07016 0.00000 0.00000 0.03862
|
|
3 3S 0.13273 0.07333 0.00000 0.00000 -0.00336
|
|
4 4S 0.07052 -0.87969 0.00000 0.00000 0.01234
|
|
5 5S 0.27660 3.36401 0.00000 0.00000 -0.35132
|
|
6 6S 2.37254 -0.53824 0.00000 0.00000 2.14341
|
|
7 7PX 0.00000 0.00000 0.00000 0.07839 0.00000
|
|
8 7PY 0.00000 0.00000 -0.15604 0.00000 0.00000
|
|
9 7PZ 0.04261 0.05983 0.00000 0.00000 0.10295
|
|
10 8PX 0.00000 0.00000 0.00000 -0.04233 0.00000
|
|
11 8PY 0.00000 0.00000 -0.02184 0.00000 0.00000
|
|
12 8PZ 0.01135 0.01312 0.00000 0.00000 -0.01959
|
|
13 9PX 0.00000 0.00000 0.00000 0.06601 0.00000
|
|
14 9PY 0.00000 0.00000 0.16240 0.00000 0.00000
|
|
15 9PZ -0.08582 -0.07413 0.00000 0.00000 -0.01103
|
|
16 10PX 0.00000 0.00000 0.00000 -1.27421 0.00000
|
|
17 10PY 0.00000 0.00000 2.67793 0.00000 0.00000
|
|
18 10PZ -0.00077 -1.23265 0.00000 0.00000 -1.57083
|
|
19 11PX 0.00000 0.00000 0.00000 1.51741 0.00000
|
|
20 11PY 0.00000 0.00000 0.00060 0.00000 0.00000
|
|
21 11PZ -1.54520 0.49318 0.00000 0.00000 0.83116
|
|
22 12D 0 -0.00889 -0.10646 0.00000 0.00000 0.01052
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.08991 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.32883 0.00000 0.00000
|
|
25 12D+2 -0.07458 -0.46837 0.00000 0.00000 0.11311
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00468 -0.05152 0.00000 0.00000 -0.03757
|
|
28 13D+1 0.00000 0.00000 0.00000 0.01240 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.50402 0.00000 0.00000
|
|
30 13D+2 0.07732 -0.35362 0.00000 0.00000 -0.21976
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00744 -0.00585 0.00000 0.00000 0.00671
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.01467 0.00000
|
|
34 14D-1 0.00000 0.00000 0.06369 0.00000 0.00000
|
|
35 14D+2 0.03081 -0.01222 0.00000 0.00000 0.06531
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00828 0.09836 0.00000 0.00000 0.07572
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.00081 0.00000
|
|
39 15F-1 0.00000 0.00000 0.04824 0.00000 0.00000
|
|
40 15F+2 0.01957 0.16128 0.00000 0.00000 0.13514
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00015 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.16205 0.00000 0.00000
|
|
44 16F 0 -0.00951 0.04206 0.00000 0.00000 0.01274
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.00177 0.00000
|
|
46 16F-1 0.00000 0.00000 0.01510 0.00000 0.00000
|
|
47 16F+2 -0.01699 0.07294 0.00000 0.00000 0.02517
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00739 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.04617 0.00000 0.00000
|
|
51 17G 0 0.00528 -0.01844 0.00000 0.00000 -0.01492
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.00210 0.00000
|
|
53 17G-1 0.00000 0.00000 0.02920 0.00000 0.00000
|
|
54 17G+2 0.00677 -0.02127 0.00000 0.00000 -0.01792
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 -0.00982 0.00000
|
|
57 17G-3 0.00000 0.00000 0.04623 0.00000 0.00000
|
|
58 17G+4 -0.00283 0.02182 0.00000 0.00000 0.01129
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.01713 0.01674 0.00474 0.00000 -0.00831
|
|
61 2S -0.07680 0.03639 0.01036 0.00000 -0.00720
|
|
62 3S 0.00122 -0.59915 -0.85993 0.00000 -0.56038
|
|
63 4S -1.79019 -0.90510 -1.70854 0.00000 -0.67484
|
|
64 5PX 0.00000 0.00000 0.00000 -0.00365 0.00000
|
|
65 5PY 0.00369 -0.00408 -0.00171 0.00000 -0.00288
|
|
66 5PZ -0.00279 0.00168 0.00280 0.00000 -0.00180
|
|
67 6PX 0.00000 0.00000 0.00000 0.01256 0.00000
|
|
68 6PY -0.03213 0.00361 -0.00318 0.00000 0.00462
|
|
69 6PZ 0.00987 0.00529 0.00206 0.00000 0.00014
|
|
70 7PX 0.00000 0.00000 0.00000 -0.01240 0.00000
|
|
71 7PY 0.05874 0.41746 0.50040 0.00000 0.21401
|
|
72 7PZ -0.05267 -0.25313 -0.28779 0.00000 -0.14025
|
|
73 8D 0 0.00026 -0.00115 -0.00004 0.00000 -0.00183
|
|
74 8D+1 0.00000 0.00000 0.00000 -0.00137 0.00000
|
|
75 8D-1 -0.00053 -0.00575 -0.00521 0.00000 -0.00103
|
|
76 8D+2 -0.00038 -0.00522 -0.00411 0.00000 -0.00175
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00218 0.00000
|
|
78 9D 0 -0.00404 0.01032 0.00554 0.00000 0.00876
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00660 0.00000
|
|
80 9D-1 0.00164 0.05111 0.05151 0.00000 0.01861
|
|
81 9D+2 -0.00103 0.04568 0.04301 0.00000 0.01859
|
|
82 9D-2 0.00000 0.00000 0.00000 -0.01123 0.00000
|
|
83 10F 0 -0.00031 0.00140 0.00144 0.00000 0.00031
|
|
84 10F+1 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
85 10F-1 0.00018 0.00029 -0.00016 0.00000 0.00075
|
|
86 10F+2 -0.00043 0.00240 0.00162 0.00000 0.00086
|
|
87 10F-2 0.00000 0.00000 0.00000 -0.00019 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 -0.00021 0.00000
|
|
89 10F-3 0.00028 -0.00178 -0.00101 0.00000 -0.00037
|
|
90 3 H 1S -0.01713 0.01674 -0.00474 0.00000 -0.00831
|
|
91 2S -0.07680 0.03639 -0.01036 0.00000 -0.00720
|
|
92 3S 0.00122 -0.59915 0.85993 0.00000 -0.56038
|
|
93 4S -1.79019 -0.90510 1.70854 0.00000 -0.67484
|
|
94 5PX 0.00000 0.00000 0.00000 -0.00365 0.00000
|
|
95 5PY -0.00369 0.00408 -0.00171 0.00000 0.00288
|
|
96 5PZ -0.00279 0.00168 -0.00280 0.00000 -0.00180
|
|
97 6PX 0.00000 0.00000 0.00000 0.01256 0.00000
|
|
98 6PY 0.03213 -0.00361 -0.00318 0.00000 -0.00462
|
|
99 6PZ 0.00987 0.00529 -0.00206 0.00000 0.00014
|
|
100 7PX 0.00000 0.00000 0.00000 -0.01240 0.00000
|
|
101 7PY -0.05874 -0.41746 0.50040 0.00000 -0.21401
|
|
102 7PZ -0.05267 -0.25313 0.28779 0.00000 -0.14025
|
|
103 8D 0 0.00026 -0.00115 0.00004 0.00000 -0.00183
|
|
104 8D+1 0.00000 0.00000 0.00000 -0.00137 0.00000
|
|
105 8D-1 0.00053 0.00575 -0.00521 0.00000 0.00103
|
|
106 8D+2 -0.00038 -0.00522 0.00411 0.00000 -0.00175
|
|
107 8D-2 0.00000 0.00000 0.00000 -0.00218 0.00000
|
|
108 9D 0 -0.00404 0.01032 -0.00554 0.00000 0.00876
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00660 0.00000
|
|
110 9D-1 -0.00164 -0.05111 0.05151 0.00000 -0.01861
|
|
111 9D+2 -0.00103 0.04568 -0.04301 0.00000 0.01859
|
|
112 9D-2 0.00000 0.00000 0.00000 0.01123 0.00000
|
|
113 10F 0 -0.00031 0.00140 -0.00144 0.00000 0.00031
|
|
114 10F+1 0.00000 0.00000 0.00000 -0.00014 0.00000
|
|
115 10F-1 -0.00018 -0.00029 -0.00016 0.00000 -0.00075
|
|
116 10F+2 -0.00043 0.00240 -0.00162 0.00000 0.00086
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 -0.00021 0.00000
|
|
119 10F-3 -0.00028 0.00178 -0.00101 0.00000 0.00037
|
|
16 17 18 19 20
|
|
(A2)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.24624 0.24650 0.24753 0.32601 0.34133
|
|
1 1 Si 1S 0.00000 -0.00016 0.00000 0.00000 -0.01852
|
|
2 2S 0.00000 -0.00079 0.00000 0.00000 0.06557
|
|
3 3S 0.00000 -0.00186 0.00000 0.00000 -0.08139
|
|
4 4S 0.00000 0.02077 0.00000 0.00000 -0.44127
|
|
5 5S 0.00000 0.00545 0.00000 0.00000 0.03897
|
|
6 6S 0.00000 -0.48410 0.00000 0.00000 8.49834
|
|
7 7PX 0.00000 0.00000 0.01332 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.02540 0.00000
|
|
9 7PZ 0.00000 -0.00127 0.00000 0.00000 -0.01142
|
|
10 8PX 0.00000 0.00000 -0.00553 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.02452 0.00000
|
|
12 8PZ 0.00000 -0.00314 0.00000 0.00000 0.01505
|
|
13 9PX 0.00000 0.00000 0.00846 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00352 0.00000
|
|
15 9PZ 0.00000 0.00768 0.00000 0.00000 0.01374
|
|
16 10PX 0.00000 0.00000 -0.16549 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -2.22713 0.00000
|
|
18 10PZ 0.00000 0.05966 0.00000 0.00000 -1.58981
|
|
19 11PX 0.00000 0.00000 0.11449 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -3.65159 0.00000
|
|
21 11PZ 0.00000 0.13402 0.00000 0.00000 -2.09910
|
|
22 12D 0 0.00000 1.06281 0.00000 0.00000 -0.32959
|
|
23 12D+1 0.00000 0.00000 1.03962 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 2.39975 0.00000
|
|
25 12D+2 0.00000 -0.02475 0.00000 0.00000 -2.12365
|
|
26 12D-2 1.06639 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.10493 0.00000 0.00000 -0.09171
|
|
28 13D+1 0.00000 0.00000 -0.10557 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.43899 0.00000
|
|
30 13D+2 0.00000 0.03190 0.00000 0.00000 -0.43988
|
|
31 13D-2 -0.09959 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.12167 0.00000 0.00000 0.00129
|
|
33 14D+1 0.00000 0.00000 0.12302 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.08320 0.00000
|
|
35 14D+2 0.00000 -0.02077 0.00000 0.00000 -0.04928
|
|
36 14D-2 0.12131 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.02948 0.00000 0.00000 0.34522
|
|
38 15F+1 0.00000 0.00000 0.00161 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.19254 0.00000
|
|
40 15F+2 0.00000 -0.03166 0.00000 0.00000 0.54717
|
|
41 15F-2 -0.05768 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.03677 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.27915 0.00000
|
|
44 16F 0 0.00000 0.00422 0.00000 0.00000 0.01279
|
|
45 16F+1 0.00000 0.00000 0.00188 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.00170 0.00000
|
|
47 16F+2 0.00000 0.00029 0.00000 0.00000 0.02291
|
|
48 16F-2 0.00857 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.00343 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.01853 0.00000
|
|
51 17G 0 0.00000 0.00206 0.00000 0.00000 -0.02495
|
|
52 17G+1 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 -0.00897 0.00000
|
|
54 17G+2 0.00000 -0.00027 0.00000 0.00000 -0.02493
|
|
55 17G-2 0.00394 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 -0.00525 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 -0.04385 0.00000
|
|
58 17G+4 0.00000 -0.00362 0.00000 0.00000 0.03823
|
|
59 17G-4 -0.00616 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 0.00202 0.00000 -0.02011 0.01414
|
|
61 2S 0.00000 -0.00225 0.00000 -0.12980 0.11690
|
|
62 3S 0.00000 0.13016 0.00000 1.12068 -1.50633
|
|
63 4S 0.00000 0.21209 0.00000 4.54221 -4.41478
|
|
64 5PX 0.00013 0.00000 -0.00092 0.00000 0.00000
|
|
65 5PY 0.00000 0.00032 0.00000 -0.00550 0.00569
|
|
66 5PZ 0.00000 0.00019 0.00000 0.00378 -0.00402
|
|
67 6PX 0.02402 0.00000 -0.01200 0.00000 0.00000
|
|
68 6PY 0.00000 -0.01124 0.00000 0.04845 -0.02712
|
|
69 6PZ 0.00000 -0.01742 0.00000 -0.01337 0.03334
|
|
70 7PX -0.04707 0.00000 0.01940 0.00000 0.00000
|
|
71 7PY 0.00000 -0.01235 0.00000 -0.69751 0.69483
|
|
72 7PZ 0.00000 0.04230 0.00000 0.31951 -0.46883
|
|
73 8D 0 0.00000 0.00030 0.00000 0.00229 -0.00033
|
|
74 8D+1 0.00077 0.00000 0.00012 0.00000 0.00000
|
|
75 8D-1 0.00000 0.00064 0.00000 0.00324 -0.00499
|
|
76 8D+2 0.00000 -0.00091 0.00000 0.00536 -0.00217
|
|
77 8D-2 -0.00083 0.00000 0.00112 0.00000 0.00000
|
|
78 9D 0 0.00000 -0.00513 0.00000 -0.01168 0.00908
|
|
79 9D+1 0.00153 0.00000 -0.00018 0.00000 0.00000
|
|
80 9D-1 0.00000 0.00007 0.00000 -0.03655 0.04851
|
|
81 9D+2 0.00000 -0.00120 0.00000 -0.04558 0.03116
|
|
82 9D-2 -0.00105 0.00000 -0.00010 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00009 0.00000 -0.00142 0.00276
|
|
84 10F+1 0.00068 0.00000 0.00050 0.00000 0.00000
|
|
85 10F-1 0.00000 0.00175 0.00000 -0.00123 0.00063
|
|
86 10F+2 0.00000 0.00018 0.00000 -0.00451 0.00381
|
|
87 10F-2 -0.00205 0.00000 0.00067 0.00000 0.00000
|
|
88 10F+3 -0.00156 0.00000 0.00163 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00135 0.00000 0.00326 -0.00289
|
|
90 3 H 1S 0.00000 0.00202 0.00000 0.02011 0.01414
|
|
91 2S 0.00000 -0.00225 0.00000 0.12980 0.11690
|
|
92 3S 0.00000 0.13016 0.00000 -1.12068 -1.50633
|
|
93 4S 0.00000 0.21209 0.00000 -4.54221 -4.41478
|
|
94 5PX -0.00013 0.00000 -0.00092 0.00000 0.00000
|
|
95 5PY 0.00000 -0.00032 0.00000 -0.00550 -0.00569
|
|
96 5PZ 0.00000 0.00019 0.00000 -0.00378 -0.00402
|
|
97 6PX -0.02402 0.00000 -0.01200 0.00000 0.00000
|
|
98 6PY 0.00000 0.01124 0.00000 0.04845 0.02712
|
|
99 6PZ 0.00000 -0.01742 0.00000 0.01337 0.03334
|
|
100 7PX 0.04707 0.00000 0.01940 0.00000 0.00000
|
|
101 7PY 0.00000 0.01235 0.00000 -0.69751 -0.69483
|
|
102 7PZ 0.00000 0.04230 0.00000 -0.31951 -0.46883
|
|
103 8D 0 0.00000 0.00030 0.00000 -0.00229 -0.00033
|
|
104 8D+1 -0.00077 0.00000 0.00012 0.00000 0.00000
|
|
105 8D-1 0.00000 -0.00064 0.00000 0.00324 0.00499
|
|
106 8D+2 0.00000 -0.00091 0.00000 -0.00536 -0.00217
|
|
107 8D-2 -0.00083 0.00000 -0.00112 0.00000 0.00000
|
|
108 9D 0 0.00000 -0.00513 0.00000 0.01168 0.00908
|
|
109 9D+1 -0.00153 0.00000 -0.00018 0.00000 0.00000
|
|
110 9D-1 0.00000 -0.00007 0.00000 -0.03655 -0.04851
|
|
111 9D+2 0.00000 -0.00120 0.00000 0.04558 0.03116
|
|
112 9D-2 -0.00105 0.00000 0.00010 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00009 0.00000 0.00142 0.00276
|
|
114 10F+1 -0.00068 0.00000 0.00050 0.00000 0.00000
|
|
115 10F-1 0.00000 -0.00175 0.00000 -0.00123 -0.00063
|
|
116 10F+2 0.00000 0.00018 0.00000 0.00451 0.00381
|
|
117 10F-2 -0.00205 0.00000 -0.00067 0.00000 0.00000
|
|
118 10F+3 0.00156 0.00000 0.00163 0.00000 0.00000
|
|
119 10F-3 0.00000 -0.00135 0.00000 0.00326 0.00289
|
|
21 22 23 24 25
|
|
(A1)--V (B2)--V (B2)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 0.46849 0.56352 0.67393 0.70511 0.70802
|
|
1 1 Si 1S -0.02239 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.05815 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.11605 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.80198 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -2.48406 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -1.14606 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.02326
|
|
8 7PY 0.00000 -0.13897 -0.01209 0.00000 0.00000
|
|
9 7PZ -0.08259 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
11 8PY 0.00000 -0.02194 0.01170 0.00000 0.00000
|
|
12 8PZ -0.01191 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.02364
|
|
14 9PY 0.00000 0.07441 0.01438 0.00000 0.00000
|
|
15 9PZ 0.02303 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.37503
|
|
17 10PY 0.00000 3.29329 -0.84129 0.00000 0.00000
|
|
18 10PZ 1.81737 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.07196
|
|
20 11PY 0.00000 0.87797 -0.43934 0.00000 0.00000
|
|
21 11PZ -0.01442 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.31463 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.49391
|
|
24 12D-1 0.00000 -2.42756 0.87075 0.00000 0.00000
|
|
25 12D+2 1.69980 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.83238 0.00000
|
|
27 13D 0 0.04430 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.21439
|
|
29 13D-1 0.00000 -0.21459 0.23097 0.00000 0.00000
|
|
30 13D+2 0.19895 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.30004 0.00000
|
|
32 14D 0 -0.00627 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00588
|
|
34 14D-1 0.00000 0.01356 -0.02900 0.00000 0.00000
|
|
35 14D+2 -0.00878 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.01256 0.00000
|
|
37 15F 0 -0.24220 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.04105
|
|
39 15F-1 0.00000 0.15563 0.25423 0.00000 0.00000
|
|
40 15F+2 -0.37797 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.47363 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.54687
|
|
43 15F-3 0.00000 -0.08358 0.21573 0.00000 0.00000
|
|
44 16F 0 -0.02235 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00618
|
|
46 16F-1 0.00000 0.01028 -0.05684 0.00000 0.00000
|
|
47 16F+2 -0.04253 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.06530 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.07140
|
|
50 16F-3 0.00000 -0.05100 -0.00124 0.00000 0.00000
|
|
51 17G 0 0.03797 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 -0.00156
|
|
53 17G-1 0.00000 0.02848 0.00940 0.00000 0.00000
|
|
54 17G+2 0.04051 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00486 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.01296
|
|
57 17G-3 0.00000 0.07492 -0.02293 0.00000 0.00000
|
|
58 17G+4 -0.05081 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 -0.01862 0.00000
|
|
60 2 H 1S 0.05345 -0.05096 -0.00101 0.00000 0.00000
|
|
61 2S -0.07409 0.14165 -0.04619 0.00000 0.00000
|
|
62 3S 2.65260 -2.88777 0.67233 0.00000 0.00000
|
|
63 4S -0.01732 -0.90433 0.74665 0.00000 0.00000
|
|
64 5PX 0.00000 0.00000 0.00000 -0.03833 0.03766
|
|
65 5PY 0.02070 -0.01366 -0.02288 0.00000 0.00000
|
|
66 5PZ -0.00659 0.01256 -0.03500 0.00000 0.00000
|
|
67 6PX 0.00000 0.00000 0.00000 0.13990 -0.13623
|
|
68 6PY -0.08782 0.04727 0.07999 0.00000 0.00000
|
|
69 6PZ 0.02263 -0.05431 0.12948 0.00000 0.00000
|
|
70 7PX 0.00000 0.00000 0.00000 -0.68619 0.62114
|
|
71 7PY -0.23074 0.42256 -0.67499 0.00000 0.00000
|
|
72 7PZ 0.24898 -0.06452 -0.45938 0.00000 0.00000
|
|
73 8D 0 0.00067 -0.00169 -0.00063 0.00000 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00000 -0.00009 0.00237
|
|
75 8D-1 0.00169 0.00062 0.00176 0.00000 0.00000
|
|
76 8D+2 -0.00011 -0.00192 0.00087 0.00000 0.00000
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00183 -0.00178
|
|
78 9D 0 -0.01142 0.01205 -0.00234 0.00000 0.00000
|
|
79 9D+1 0.00000 0.00000 0.00000 -0.00058 -0.01071
|
|
80 9D-1 -0.03808 0.02691 -0.01709 0.00000 0.00000
|
|
81 9D+2 -0.02587 0.03881 -0.01812 0.00000 0.00000
|
|
82 9D-2 0.00000 0.00000 0.00000 -0.00604 0.00817
|
|
83 10F 0 -0.00226 0.00163 -0.00143 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 -0.00149 -0.00045
|
|
85 10F-1 0.00123 0.00249 0.00693 0.00000 0.00000
|
|
86 10F+2 -0.00316 0.00372 -0.00001 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00343 -0.00387
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00275 -0.00497
|
|
89 10F-3 0.00298 -0.00174 0.00413 0.00000 0.00000
|
|
90 3 H 1S 0.05345 0.05096 0.00101 0.00000 0.00000
|
|
91 2S -0.07409 -0.14165 0.04619 0.00000 0.00000
|
|
92 3S 2.65260 2.88777 -0.67233 0.00000 0.00000
|
|
93 4S -0.01732 0.90433 -0.74665 0.00000 0.00000
|
|
94 5PX 0.00000 0.00000 0.00000 0.03833 0.03766
|
|
95 5PY -0.02070 -0.01366 -0.02288 0.00000 0.00000
|
|
96 5PZ -0.00659 -0.01256 0.03500 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 -0.13990 -0.13623
|
|
98 6PY 0.08782 0.04727 0.07999 0.00000 0.00000
|
|
99 6PZ 0.02263 0.05431 -0.12948 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.68619 0.62114
|
|
101 7PY 0.23074 0.42256 -0.67499 0.00000 0.00000
|
|
102 7PZ 0.24898 0.06452 0.45938 0.00000 0.00000
|
|
103 8D 0 0.00067 0.00169 0.00063 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00009 0.00237
|
|
105 8D-1 -0.00169 0.00062 0.00176 0.00000 0.00000
|
|
106 8D+2 -0.00011 0.00192 -0.00087 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00183 0.00178
|
|
108 9D 0 -0.01142 -0.01205 0.00234 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00058 -0.01071
|
|
110 9D-1 0.03808 0.02691 -0.01709 0.00000 0.00000
|
|
111 9D+2 -0.02587 -0.03881 0.01812 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 -0.00604 -0.00817
|
|
113 10F 0 -0.00226 -0.00163 0.00143 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00149 -0.00045
|
|
115 10F-1 -0.00123 0.00249 0.00693 0.00000 0.00000
|
|
116 10F+2 -0.00316 -0.00372 0.00001 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00343 0.00387
|
|
118 10F+3 0.00000 0.00000 0.00000 -0.00275 -0.00497
|
|
119 10F-3 -0.00298 -0.00174 0.00413 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.74091 0.76242 0.76992 0.77209 0.79941
|
|
1 1 Si 1S -0.01590 0.00000 -0.00621 0.00000 -0.00399
|
|
2 2S 0.00072 0.00000 -0.00287 0.00000 -0.00334
|
|
3 3S -0.16108 0.00000 -0.06882 0.00000 -0.04710
|
|
4 4S -3.22253 0.00000 -1.53888 0.00000 -1.09607
|
|
5 5S 8.53760 0.00000 4.14135 0.00000 2.98287
|
|
6 6S 4.40212 0.00000 1.87878 0.00000 1.11978
|
|
7 7PX 0.00000 0.00000 0.00000 0.00388 0.00000
|
|
8 7PY 0.00000 0.09303 0.00000 0.00000 0.00000
|
|
9 7PZ -0.05401 0.00000 -0.01971 0.00000 -0.01782
|
|
10 8PX 0.00000 0.00000 0.00000 0.00104 0.00000
|
|
11 8PY 0.00000 -0.06155 0.00000 0.00000 0.00000
|
|
12 8PZ 0.03672 0.00000 0.01466 0.00000 0.00673
|
|
13 9PX 0.00000 0.00000 0.00000 -0.01066 0.00000
|
|
14 9PY 0.00000 -0.37539 0.00000 0.00000 0.00000
|
|
15 9PZ 0.21370 0.00000 0.11498 0.00000 0.11898
|
|
16 10PX 0.00000 0.00000 0.00000 0.00264 0.00000
|
|
17 10PY 0.00000 8.42906 0.00000 0.00000 0.00000
|
|
18 10PZ -4.48448 0.00000 -2.36195 0.00000 -1.87962
|
|
19 11PX 0.00000 0.00000 0.00000 -0.00435 0.00000
|
|
20 11PY 0.00000 1.23578 0.00000 0.00000 0.00000
|
|
21 11PZ -0.51756 0.00000 -0.20744 0.00000 -0.10585
|
|
22 12D 0 -0.93397 0.00000 -0.01402 0.00000 1.00702
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.06052 0.00000
|
|
24 12D-1 0.00000 -2.81694 0.00000 0.00000 0.00000
|
|
25 12D+2 -2.52274 0.00000 -1.03646 0.00000 -0.68395
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.06511 0.00000 -0.17039 0.00000 -1.13890
|
|
28 13D+1 0.00000 0.00000 0.00000 0.07520 0.00000
|
|
29 13D-1 0.00000 -1.78019 0.00000 0.00000 0.00000
|
|
30 13D+2 -1.20578 0.00000 -0.53128 0.00000 -0.16925
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.04829 0.00000 0.01576 0.00000 -0.04184
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00409 0.00000
|
|
34 14D-1 0.00000 0.23198 0.00000 0.00000 0.00000
|
|
35 14D+2 0.19835 0.00000 0.09665 0.00000 0.07128
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.58555 0.00000 1.22004 0.00000 -0.01168
|
|
38 15F+1 0.00000 0.00000 0.00000 1.07730 0.00000
|
|
39 15F-1 0.00000 0.44238 0.00000 0.00000 0.00000
|
|
40 15F+2 1.48722 0.00000 0.18655 0.00000 0.63872
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.09389 0.00000
|
|
43 15F-3 0.00000 -0.71006 0.00000 0.00000 0.00000
|
|
44 16F 0 0.14522 0.00000 -0.04877 0.00000 0.06730
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.13248 0.00000
|
|
46 16F-1 0.00000 0.03980 0.00000 0.00000 0.00000
|
|
47 16F+2 0.17925 0.00000 0.15059 0.00000 0.04646
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.01148 0.00000
|
|
50 16F-3 0.00000 -0.17108 0.00000 0.00000 0.00000
|
|
51 17G 0 -0.07801 0.00000 -0.04428 0.00000 -0.04692
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.00097 0.00000
|
|
53 17G-1 0.00000 0.09953 0.00000 0.00000 0.00000
|
|
54 17G+2 -0.08065 0.00000 -0.04796 0.00000 -0.05937
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00256 0.00000
|
|
57 17G-3 0.00000 0.18825 0.00000 0.00000 0.00000
|
|
58 17G+4 0.12150 0.00000 0.04943 0.00000 0.02964
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.00358 -0.00962 -0.00331 0.00000 -0.00256
|
|
61 2S 0.18714 0.20737 0.07838 0.00000 0.03848
|
|
62 3S -4.82101 -4.95002 -2.31844 0.00000 -1.59886
|
|
63 4S -2.70753 -3.29876 -1.16008 0.00000 -0.72488
|
|
64 5PX 0.00000 0.00000 0.00000 0.00080 0.00000
|
|
65 5PY -0.00934 0.00560 0.00539 0.00000 0.00799
|
|
66 5PZ -0.01870 -0.00592 0.00859 0.00000 0.01324
|
|
67 6PX 0.00000 0.00000 0.00000 -0.00330 0.00000
|
|
68 6PY 0.06244 0.01346 -0.00701 0.00000 -0.01781
|
|
69 6PZ 0.05375 -0.00205 -0.03924 0.00000 -0.05437
|
|
70 7PX 0.00000 0.00000 0.00000 0.00695 0.00000
|
|
71 7PY 1.88874 2.37206 1.08445 0.00000 0.93733
|
|
72 7PZ -1.64485 -1.34979 -0.46825 0.00000 -0.04201
|
|
73 8D 0 -0.00272 -0.00290 -0.00188 0.00000 -0.00141
|
|
74 8D+1 0.00000 0.00000 0.00000 -0.00227 0.00000
|
|
75 8D-1 -0.01543 -0.01288 -0.00867 0.00000 -0.00337
|
|
76 8D+2 -0.01096 -0.01435 -0.00355 0.00000 -0.00560
|
|
77 8D-2 0.00000 0.00000 0.00000 -0.00150 0.00000
|
|
78 9D 0 0.02666 0.03198 0.01666 0.00000 0.01755
|
|
79 9D+1 0.00000 0.00000 0.00000 0.01073 0.00000
|
|
80 9D-1 0.17910 0.17461 0.09086 0.00000 0.04786
|
|
81 9D+2 0.13875 0.16838 0.05860 0.00000 0.06160
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00766 0.00000
|
|
83 10F 0 0.00430 0.00594 0.00466 0.00000 0.00213
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00194 0.00000
|
|
85 10F-1 0.00204 0.00281 -0.00260 0.00000 0.00314
|
|
86 10F+2 0.00912 0.00992 0.00431 0.00000 0.00337
|
|
87 10F-2 0.00000 0.00000 0.00000 -0.00232 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00187 0.00000
|
|
89 10F-3 -0.00769 -0.00583 -0.00206 0.00000 -0.00095
|
|
90 3 H 1S -0.00358 0.00962 -0.00331 0.00000 -0.00256
|
|
91 2S 0.18714 -0.20737 0.07838 0.00000 0.03848
|
|
92 3S -4.82101 4.95002 -2.31844 0.00000 -1.59886
|
|
93 4S -2.70753 3.29876 -1.16008 0.00000 -0.72488
|
|
94 5PX 0.00000 0.00000 0.00000 0.00080 0.00000
|
|
95 5PY 0.00934 0.00560 -0.00539 0.00000 -0.00799
|
|
96 5PZ -0.01870 0.00592 0.00859 0.00000 0.01324
|
|
97 6PX 0.00000 0.00000 0.00000 -0.00330 0.00000
|
|
98 6PY -0.06244 0.01346 0.00701 0.00000 0.01781
|
|
99 6PZ 0.05375 0.00205 -0.03924 0.00000 -0.05437
|
|
100 7PX 0.00000 0.00000 0.00000 0.00695 0.00000
|
|
101 7PY -1.88874 2.37206 -1.08445 0.00000 -0.93733
|
|
102 7PZ -1.64485 1.34979 -0.46825 0.00000 -0.04201
|
|
103 8D 0 -0.00272 0.00290 -0.00188 0.00000 -0.00141
|
|
104 8D+1 0.00000 0.00000 0.00000 -0.00227 0.00000
|
|
105 8D-1 0.01543 -0.01288 0.00867 0.00000 0.00337
|
|
106 8D+2 -0.01096 0.01435 -0.00355 0.00000 -0.00560
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00150 0.00000
|
|
108 9D 0 0.02666 -0.03198 0.01666 0.00000 0.01755
|
|
109 9D+1 0.00000 0.00000 0.00000 0.01073 0.00000
|
|
110 9D-1 -0.17910 0.17461 -0.09086 0.00000 -0.04786
|
|
111 9D+2 0.13875 -0.16838 0.05860 0.00000 0.06160
|
|
112 9D-2 0.00000 0.00000 0.00000 -0.00766 0.00000
|
|
113 10F 0 0.00430 -0.00594 0.00466 0.00000 0.00213
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00194 0.00000
|
|
115 10F-1 -0.00204 0.00281 0.00260 0.00000 -0.00314
|
|
116 10F+2 0.00912 -0.00992 0.00431 0.00000 0.00337
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00232 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00187 0.00000
|
|
119 10F-3 0.00769 -0.00583 0.00206 0.00000 0.00095
|
|
31 32 33 34 35
|
|
(A2)--V (B1)--V (B2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 0.80655 0.81450 0.87384 0.91848 0.96716
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.01116 -0.03040
|
|
2 2S 0.00000 0.00000 0.00000 -0.03557 0.02152
|
|
3 3S 0.00000 0.00000 0.00000 0.05725 -0.24395
|
|
4 4S 0.00000 0.00000 0.00000 0.04000 0.91274
|
|
5 5S 0.00000 0.00000 0.00000 -0.53172 -4.11133
|
|
6 6S 0.00000 0.00000 0.00000 3.06044 -1.49182
|
|
7 7PX 0.00000 -0.01007 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.13005 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.23221 0.24941
|
|
10 8PX 0.00000 -0.00375 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -0.03484 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.07228 0.07426
|
|
13 9PX 0.00000 0.01804 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.17975 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.60395 -1.12344
|
|
16 10PX 0.00000 0.14243 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 2.56383 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.14066 4.50906
|
|
19 11PX 0.00000 0.03142 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 1.90937 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -1.05253 -0.45353
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.21384 -0.18239
|
|
23 12D+1 0.00000 -1.00939 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -2.43905 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -1.41916 0.44531
|
|
26 12D-2 1.09056 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.20403 -0.32381
|
|
28 13D+1 0.00000 1.20845 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.21780 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.41619 1.49078
|
|
31 13D-2 -1.04579 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.01551 -0.01128
|
|
33 14D+1 0.00000 0.05870 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.10260 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.07147 -0.07080
|
|
36 14D-2 -0.06443 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.69759 -0.47552
|
|
38 15F+1 0.00000 -0.01403 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.51806 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 1.32374 -1.34893
|
|
41 15F-2 -0.72307 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 -0.49620 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -1.32913 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 -0.08192 -0.08005
|
|
45 16F+1 0.00000 0.00718 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.04369 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.15006 -0.10224
|
|
48 16F-2 0.07209 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.05023 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.11357 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 -0.02585 0.12352
|
|
52 17G+1 0.00000 0.00802 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.02580 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 -0.02845 0.16116
|
|
55 17G-2 0.01541 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.03230 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.05953 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.02210 -0.05429
|
|
59 17G-4 -0.03513 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 0.00000 -0.00662 0.00679 0.00038
|
|
61 2S 0.00000 0.00000 0.06651 0.05033 -0.09833
|
|
62 3S 0.00000 0.00000 -2.11437 -1.38768 3.58503
|
|
63 4S 0.00000 0.00000 -2.10543 -0.99808 0.30354
|
|
64 5PX -0.00407 -0.00248 0.00000 0.00000 0.00000
|
|
65 5PY 0.00000 0.00000 0.00174 -0.00171 0.01143
|
|
66 5PZ 0.00000 0.00000 -0.00099 0.01094 -0.03481
|
|
67 6PX 0.01416 0.00784 0.00000 0.00000 0.00000
|
|
68 6PY 0.00000 0.00000 0.00465 0.01653 -0.07276
|
|
69 6PZ 0.00000 0.00000 -0.00195 -0.05517 0.16230
|
|
70 7PX -0.36417 -0.24937 0.00000 0.00000 0.00000
|
|
71 7PY 0.00000 0.00000 0.42584 -0.08282 -1.40834
|
|
72 7PZ 0.00000 0.00000 -0.19301 0.25514 -0.22732
|
|
73 8D 0 0.00000 0.00000 0.00133 0.00065 0.01118
|
|
74 8D+1 0.00243 0.00114 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00000 0.00000 0.00531 0.00724 0.00318
|
|
76 8D+2 0.00000 0.00000 0.00103 0.00885 0.00649
|
|
77 8D-2 -0.00480 -0.00353 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00000 0.00000 -0.00529 -0.00533 -0.09746
|
|
79 9D+1 -0.01901 -0.00819 0.00000 0.00000 0.00000
|
|
80 9D-1 0.00000 0.00000 -0.02483 -0.06232 -0.06903
|
|
81 9D+2 0.00000 0.00000 -0.00219 -0.06545 -0.10304
|
|
82 9D-2 0.03303 0.02685 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00000 -0.00448 -0.00137 -0.00546
|
|
84 10F+1 0.00202 -0.00113 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 0.00000 0.00216 -0.00667 0.00957
|
|
86 10F+2 0.00000 0.00000 -0.00198 -0.00704 -0.00244
|
|
87 10F-2 -0.00665 -0.00240 0.00000 0.00000 0.00000
|
|
88 10F+3 -0.00498 -0.00474 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00045 0.00361 0.00563
|
|
90 3 H 1S 0.00000 0.00000 0.00662 0.00679 0.00038
|
|
91 2S 0.00000 0.00000 -0.06651 0.05033 -0.09833
|
|
92 3S 0.00000 0.00000 2.11437 -1.38768 3.58503
|
|
93 4S 0.00000 0.00000 2.10543 -0.99808 0.30354
|
|
94 5PX 0.00407 -0.00248 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00174 0.00171 -0.01143
|
|
96 5PZ 0.00000 0.00000 0.00099 0.01094 -0.03481
|
|
97 6PX -0.01416 0.00784 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00465 -0.01653 0.07276
|
|
99 6PZ 0.00000 0.00000 0.00195 -0.05517 0.16230
|
|
100 7PX 0.36417 -0.24937 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.42584 0.08282 1.40834
|
|
102 7PZ 0.00000 0.00000 0.19301 0.25514 -0.22732
|
|
103 8D 0 0.00000 0.00000 -0.00133 0.00065 0.01118
|
|
104 8D+1 -0.00243 0.00114 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00531 -0.00724 -0.00318
|
|
106 8D+2 0.00000 0.00000 -0.00103 0.00885 0.00649
|
|
107 8D-2 -0.00480 0.00353 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00529 -0.00533 -0.09746
|
|
109 9D+1 0.01901 -0.00819 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 -0.02483 0.06232 0.06903
|
|
111 9D+2 0.00000 0.00000 0.00219 -0.06545 -0.10304
|
|
112 9D-2 0.03303 -0.02685 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00448 -0.00137 -0.00546
|
|
114 10F+1 -0.00202 -0.00113 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00216 0.00667 -0.00957
|
|
116 10F+2 0.00000 0.00000 0.00198 -0.00704 -0.00244
|
|
117 10F-2 -0.00665 0.00240 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00498 -0.00474 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00045 -0.00361 -0.00563
|
|
36 37 38 39 40
|
|
(B1)--V (B2)--V (A1)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 0.98250 1.01304 1.01778 1.04815 1.08690
|
|
1 1 Si 1S 0.00000 0.00000 0.04007 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.02289 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.34444 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.64741 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.09333 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 2.29302 0.00000 0.00000
|
|
7 7PX -0.50855 0.00000 0.00000 0.26065 0.00000
|
|
8 7PY 0.00000 0.12796 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.17674 0.00000 0.00000
|
|
10 8PX -0.19727 0.00000 0.00000 0.11012 0.00000
|
|
11 8PY 0.00000 0.00113 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.05916 0.00000 0.00000
|
|
13 9PX 1.74288 0.00000 0.00000 -1.13318 0.00000
|
|
14 9PY 0.00000 -0.88279 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.66260 0.00000 0.00000
|
|
16 10PX -1.49167 0.00000 0.00000 2.38734 0.00000
|
|
17 10PY 0.00000 5.53139 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -1.20031 0.00000 0.00000
|
|
19 11PX 0.77768 0.00000 0.00000 -0.35120 0.00000
|
|
20 11PY 0.00000 -0.75801 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.02127 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.58413 0.00000 0.00000
|
|
23 12D+1 -0.12258 0.00000 0.00000 -0.42889 0.00000
|
|
24 12D-1 0.00000 -0.52920 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -1.22878 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.84354
|
|
27 13D 0 0.00000 0.00000 -0.69911 0.00000 0.00000
|
|
28 13D+1 -0.25925 0.00000 0.00000 -0.57757 0.00000
|
|
29 13D-1 0.00000 -1.77678 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -0.71659 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.95790
|
|
32 14D 0 0.00000 0.00000 -0.00651 0.00000 0.00000
|
|
33 14D+1 -0.00796 0.00000 0.00000 0.01086 0.00000
|
|
34 14D-1 0.00000 0.04775 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.04158 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00157
|
|
37 15F 0 0.00000 0.00000 0.80797 0.00000 0.00000
|
|
38 15F+1 0.07369 0.00000 0.00000 0.15167 0.00000
|
|
39 15F-1 0.00000 -0.69583 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.71859 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 1.45613
|
|
42 15F+3 -0.61837 0.00000 0.00000 -1.38292 0.00000
|
|
43 15F-3 0.00000 -1.41443 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.02345 0.00000 0.00000
|
|
45 16F+1 -0.00661 0.00000 0.00000 -0.00747 0.00000
|
|
46 16F-1 0.00000 0.04418 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00847 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.06476
|
|
49 16F+3 0.06023 0.00000 0.00000 0.04536 0.00000
|
|
50 16F-3 0.00000 -0.06367 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 -0.01162 0.00000 0.00000
|
|
52 17G+1 0.00192 0.00000 0.00000 0.02925 0.00000
|
|
53 17G-1 0.00000 0.19416 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 -0.00177 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 -0.03895
|
|
56 17G+3 0.00659 0.00000 0.00000 0.14114 0.00000
|
|
57 17G-3 0.00000 0.18834 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.05652 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.07880
|
|
60 2 H 1S 0.00000 -0.00197 0.00436 0.00000 0.00000
|
|
61 2S 0.00000 0.04965 0.15280 0.00000 0.00000
|
|
62 3S 0.00000 -3.75109 -1.99777 0.00000 0.00000
|
|
63 4S 0.00000 0.46559 -0.45145 0.00000 0.00000
|
|
64 5PX -0.02351 0.00000 0.00000 -0.03284 0.04413
|
|
65 5PY 0.00000 -0.04812 -0.03948 0.00000 0.00000
|
|
66 5PZ 0.00000 0.01666 -0.02566 0.00000 0.00000
|
|
67 6PX 0.10758 0.00000 0.00000 0.16026 -0.21680
|
|
68 6PY 0.00000 0.25618 0.17938 0.00000 0.00000
|
|
69 6PZ 0.00000 -0.08627 0.11402 0.00000 0.00000
|
|
70 7PX -0.59903 0.00000 0.00000 -1.54889 1.70363
|
|
71 7PY 0.00000 0.11495 -0.46034 0.00000 0.00000
|
|
72 7PZ 0.00000 -1.12739 -1.03876 0.00000 0.00000
|
|
73 8D 0 0.00000 0.01064 0.00363 0.00000 0.00000
|
|
74 8D+1 -0.00006 0.00000 0.00000 0.01172 -0.00665
|
|
75 8D-1 0.00000 -0.01301 0.00016 0.00000 0.00000
|
|
76 8D+2 0.00000 0.00292 0.00224 0.00000 0.00000
|
|
77 8D-2 0.00190 0.00000 0.00000 -0.01652 0.01405
|
|
78 9D 0 0.00000 -0.07197 -0.02388 0.00000 0.00000
|
|
79 9D+1 0.00222 0.00000 0.00000 -0.08701 0.05063
|
|
80 9D-1 0.00000 0.17577 0.01190 0.00000 0.00000
|
|
81 9D+2 0.00000 0.03709 -0.00262 0.00000 0.00000
|
|
82 9D-2 -0.01429 0.00000 0.00000 0.12901 -0.10114
|
|
83 10F 0 0.00000 0.00232 -0.00253 0.00000 0.00000
|
|
84 10F+1 -0.00082 0.00000 0.00000 -0.00140 0.00031
|
|
85 10F-1 0.00000 0.00505 0.00971 0.00000 0.00000
|
|
86 10F+2 0.00000 0.00156 0.00061 0.00000 0.00000
|
|
87 10F-2 0.00229 0.00000 0.00000 0.01073 -0.00830
|
|
88 10F+3 0.00155 0.00000 0.00000 0.00879 -0.01149
|
|
89 10F-3 0.00000 0.00177 0.00623 0.00000 0.00000
|
|
90 3 H 1S 0.00000 0.00197 0.00436 0.00000 0.00000
|
|
91 2S 0.00000 -0.04965 0.15280 0.00000 0.00000
|
|
92 3S 0.00000 3.75109 -1.99777 0.00000 0.00000
|
|
93 4S 0.00000 -0.46559 -0.45145 0.00000 0.00000
|
|
94 5PX -0.02351 0.00000 0.00000 -0.03284 -0.04413
|
|
95 5PY 0.00000 -0.04812 0.03948 0.00000 0.00000
|
|
96 5PZ 0.00000 -0.01666 -0.02566 0.00000 0.00000
|
|
97 6PX 0.10758 0.00000 0.00000 0.16026 0.21680
|
|
98 6PY 0.00000 0.25618 -0.17938 0.00000 0.00000
|
|
99 6PZ 0.00000 0.08627 0.11402 0.00000 0.00000
|
|
100 7PX -0.59903 0.00000 0.00000 -1.54889 -1.70363
|
|
101 7PY 0.00000 0.11495 0.46034 0.00000 0.00000
|
|
102 7PZ 0.00000 1.12739 -1.03876 0.00000 0.00000
|
|
103 8D 0 0.00000 -0.01064 0.00363 0.00000 0.00000
|
|
104 8D+1 -0.00006 0.00000 0.00000 0.01172 0.00665
|
|
105 8D-1 0.00000 -0.01301 -0.00016 0.00000 0.00000
|
|
106 8D+2 0.00000 -0.00292 0.00224 0.00000 0.00000
|
|
107 8D-2 -0.00190 0.00000 0.00000 0.01652 0.01405
|
|
108 9D 0 0.00000 0.07197 -0.02388 0.00000 0.00000
|
|
109 9D+1 0.00222 0.00000 0.00000 -0.08701 -0.05063
|
|
110 9D-1 0.00000 0.17577 -0.01190 0.00000 0.00000
|
|
111 9D+2 0.00000 -0.03709 -0.00262 0.00000 0.00000
|
|
112 9D-2 0.01429 0.00000 0.00000 -0.12901 -0.10114
|
|
113 10F 0 0.00000 -0.00232 -0.00253 0.00000 0.00000
|
|
114 10F+1 -0.00082 0.00000 0.00000 -0.00140 -0.00031
|
|
115 10F-1 0.00000 0.00505 -0.00971 0.00000 0.00000
|
|
116 10F+2 0.00000 -0.00156 0.00061 0.00000 0.00000
|
|
117 10F-2 -0.00229 0.00000 0.00000 -0.01073 -0.00830
|
|
118 10F+3 0.00155 0.00000 0.00000 0.00879 0.01149
|
|
119 10F-3 0.00000 0.00177 -0.00623 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(B2)--V (A1)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 1.15838 1.22278 1.41049 1.42828 1.75302
|
|
1 1 Si 1S 0.00000 -0.10165 -0.03684 0.00000 -0.00198
|
|
2 2S 0.00000 0.03832 -0.02542 0.00000 0.03837
|
|
3 3S 0.00000 -0.95591 -0.42189 0.00000 -0.00321
|
|
4 4S 0.00000 -4.05678 -5.78446 0.00000 -3.92216
|
|
5 5S 0.00000 4.24974 14.30347 0.00000 12.33435
|
|
6 6S 0.00000 -3.11670 2.61446 0.00000 1.67769
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.11438 0.00000 0.00000 -0.37931 0.00000
|
|
9 7PZ 0.00000 -0.09854 0.32529 0.00000 0.24460
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.02276 0.00000 0.00000 -0.14306 0.00000
|
|
12 8PZ 0.00000 -0.01253 0.15327 0.00000 0.14867
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.54759 0.00000 0.00000 1.51895 0.00000
|
|
15 9PZ 0.00000 0.53548 -1.13483 0.00000 -1.04325
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY -2.21427 0.00000 0.00000 5.67142 0.00000
|
|
18 10PZ 0.00000 -0.48439 -5.01760 0.00000 -4.81055
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY -0.24046 0.00000 0.00000 0.92237 0.00000
|
|
21 11PZ 0.00000 0.61736 -0.38334 0.00000 -0.04611
|
|
22 12D 0 0.00000 -0.04609 -0.47146 0.00000 -0.25257
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 1.79048 0.00000 0.00000 -1.61821 0.00000
|
|
25 12D+2 0.00000 -0.11322 -2.00040 0.00000 -1.70377
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.01670 -0.59825 0.00000 -0.41397
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 1.12075 0.00000 0.00000 -2.52662 0.00000
|
|
30 13D+2 0.00000 -0.06508 -3.19438 0.00000 -2.33915
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.01648 -0.01917 0.00000 -0.01706
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.03637 0.00000 0.00000 -0.10195 0.00000
|
|
35 14D+2 0.00000 0.00117 -0.05432 0.00000 -0.15748
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.26263 1.31015 0.00000 0.63809
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 -2.22337 0.00000 0.00000 0.58188 0.00000
|
|
40 15F+2 0.00000 0.42556 2.11770 0.00000 1.05921
|
|
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 -0.10876 0.00000 0.00000 -0.77390 0.00000
|
|
44 16F 0 0.00000 0.06944 0.09197 0.00000 0.33607
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.05124 0.00000 0.00000 0.01667 0.00000
|
|
47 16F+2 0.00000 0.12850 0.14652 0.00000 0.58326
|
|
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 0.05681 0.00000 0.00000 0.02221 0.00000
|
|
51 17G 0 0.00000 -0.06929 -0.05458 0.00000 -0.14867
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.04878 0.00000 0.00000 -0.02868 0.00000
|
|
54 17G+2 0.00000 -0.08792 -0.06234 0.00000 -0.16191
|
|
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 -0.06267 0.00000 0.00000 -0.02109 0.00000
|
|
58 17G+4 0.00000 0.05165 0.06408 0.00000 0.24433
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00105 0.02973 -0.03477 -0.05236 -0.00611
|
|
61 2S -0.15050 0.08171 -0.09172 -0.13426 1.48902
|
|
62 3S 2.28573 -0.99185 -7.16757 -4.28232 -8.03404
|
|
63 4S 0.38773 1.59609 -1.83300 -2.20105 -0.79149
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY 0.00592 -0.05807 -0.00979 0.03329 -0.02209
|
|
66 5PZ -0.04743 0.02701 -0.00348 -0.01334 0.01518
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY -0.01163 0.30510 0.01200 -0.24905 0.03254
|
|
69 6PZ 0.24535 -0.14980 0.05162 0.09661 -0.02744
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY -1.15373 -0.71281 2.77757 2.59209 2.88494
|
|
72 7PZ -1.52840 0.38241 -1.97139 -1.16577 -1.66605
|
|
73 8D 0 0.01237 -0.00236 0.00046 -0.00384 -0.00202
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 -0.00923 -0.00035 -0.02271 -0.01080 -0.01755
|
|
76 8D+2 0.01653 -0.00413 -0.01843 -0.01659 -0.00314
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 -0.09472 0.03538 0.01417 0.03613 0.03954
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 0.03665 0.04628 0.25018 0.10144 0.24260
|
|
81 9D+2 -0.13584 0.07997 0.20620 0.14545 0.13612
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00232 -0.00118 0.00900 0.00937 0.01921
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00808 -0.00674 0.00792 -0.00422 0.00365
|
|
86 10F+2 0.00413 -0.00465 0.01694 0.01452 0.03388
|
|
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 0.00383 0.00254 -0.00643 -0.01580 -0.02662
|
|
90 3 H 1S -0.00105 0.02973 -0.03477 0.05236 -0.00611
|
|
91 2S 0.15050 0.08171 -0.09172 0.13426 1.48902
|
|
92 3S -2.28573 -0.99185 -7.16757 4.28232 -8.03404
|
|
93 4S -0.38773 1.59609 -1.83300 2.20105 -0.79149
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00592 0.05807 0.00979 0.03329 0.02209
|
|
96 5PZ 0.04743 0.02701 -0.00348 0.01334 0.01518
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY -0.01163 -0.30510 -0.01200 -0.24905 -0.03254
|
|
99 6PZ -0.24535 -0.14980 0.05162 -0.09661 -0.02744
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY -1.15373 0.71281 -2.77757 2.59209 -2.88494
|
|
102 7PZ 1.52840 0.38241 -1.97139 1.16577 -1.66605
|
|
103 8D 0 -0.01237 -0.00236 0.00046 0.00384 -0.00202
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 -0.00923 0.00035 0.02271 -0.01080 0.01755
|
|
106 8D+2 -0.01653 -0.00413 -0.01843 0.01659 -0.00314
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.09472 0.03538 0.01417 -0.03613 0.03954
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.03665 -0.04628 -0.25018 0.10144 -0.24260
|
|
111 9D+2 0.13584 0.07997 0.20620 -0.14545 0.13612
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 -0.00232 -0.00118 0.00900 -0.00937 0.01921
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00808 0.00674 -0.00792 -0.00422 -0.00365
|
|
116 10F+2 -0.00413 -0.00465 0.01694 -0.01452 0.03388
|
|
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 0.00383 -0.00254 0.00643 -0.01580 0.02662
|
|
46 47 48 49 50
|
|
(B2)--V (A2)--V (B2)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 1.79820 1.96696 2.00409 2.07783 2.09409
|
|
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 0.00000 -0.02743 0.00000
|
|
8 7PY -0.28422 0.00000 -0.04272 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00775 0.00000
|
|
11 8PY -0.18802 0.00000 -0.01774 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.10176 0.00000
|
|
14 9PY 1.14038 0.00000 0.14454 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -0.03087 0.00000
|
|
17 10PY 8.06163 0.00000 0.33771 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.06514 0.00000
|
|
20 11PY 0.61829 0.00000 -0.01918 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 0.12792 0.00000
|
|
24 12D-1 -2.53318 0.00000 -0.17336 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.02533 0.00000 0.00000 -0.16642
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.15779 0.00000
|
|
29 13D-1 -2.34310 0.00000 -0.01957 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.01510 0.00000 0.00000 0.16038
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00739 0.00000
|
|
34 14D-1 -0.16590 0.00000 0.03877 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.01585 0.00000 0.00000 0.07930
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.01594 0.00000
|
|
39 15F-1 0.27136 0.00000 -0.49050 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.26020 0.00000 0.00000 -0.51380
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.53395 0.00000
|
|
43 15F-3 -0.77899 0.00000 -0.06383 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 -0.06903 0.00000
|
|
46 16F-1 0.11304 0.00000 0.66468 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 -0.07945 0.00000 0.00000 0.88603
|
|
49 16F+3 0.00000 0.00000 0.00000 0.84154 0.00000
|
|
50 16F-3 -0.45702 0.00000 0.13124 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 -0.08389 0.00000
|
|
53 17G-1 0.17065 0.00000 -0.19157 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.49365 0.00000 0.00000 -0.02680
|
|
56 17G+3 0.00000 0.00000 0.00000 -0.16314 0.00000
|
|
57 17G-3 0.29399 0.00000 0.19723 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.21094 0.00000 0.00000 0.21213
|
|
60 2 H 1S -0.00666 0.00000 0.00340 0.00000 0.00000
|
|
61 2S 1.50192 0.00000 0.10278 0.00000 0.00000
|
|
62 3S -7.76973 0.00000 -0.38365 0.00000 0.00000
|
|
63 4S -1.30875 0.00000 -0.01656 0.00000 0.00000
|
|
64 5PX 0.00000 -0.00241 0.00000 0.06863 0.06488
|
|
65 5PY -0.02087 0.00000 0.02766 0.00000 0.00000
|
|
66 5PZ 0.00414 0.00000 0.05729 0.00000 0.00000
|
|
67 6PX 0.00000 0.01717 0.00000 -0.50403 -0.48205
|
|
68 6PY 0.03931 0.00000 -0.19665 0.00000 0.00000
|
|
69 6PZ 0.02997 0.00000 -0.41131 0.00000 0.00000
|
|
70 7PX 0.00000 0.09314 0.00000 0.27848 0.28759
|
|
71 7PY 2.49324 0.00000 0.19749 0.00000 0.00000
|
|
72 7PZ -1.52390 0.00000 0.10679 0.00000 0.00000
|
|
73 8D 0 -0.00415 0.00000 -0.00032 0.00000 0.00000
|
|
74 8D+1 0.00000 0.05642 0.00000 0.01806 0.01293
|
|
75 8D-1 -0.00136 0.00000 -0.02428 0.00000 0.00000
|
|
76 8D+2 -0.00964 0.00000 0.03285 0.00000 0.00000
|
|
77 8D-2 0.00000 0.03550 0.00000 -0.01577 -0.01622
|
|
78 9D 0 0.03733 0.00000 -0.01435 0.00000 0.00000
|
|
79 9D+1 0.00000 -0.40872 0.00000 -0.15818 -0.09750
|
|
80 9D-1 0.11483 0.00000 0.20643 0.00000 0.00000
|
|
81 9D+2 0.13980 0.00000 -0.23803 0.00000 0.00000
|
|
82 9D-2 0.00000 -0.26060 0.00000 0.13363 0.14543
|
|
83 10F 0 0.01643 0.00000 0.00282 0.00000 0.00000
|
|
84 10F+1 0.00000 0.01063 0.00000 -0.00151 0.00765
|
|
85 10F-1 0.01252 0.00000 -0.02246 0.00000 0.00000
|
|
86 10F+2 0.02734 0.00000 -0.00036 0.00000 0.00000
|
|
87 10F-2 0.00000 -0.00609 0.00000 -0.01583 -0.02328
|
|
88 10F+3 0.00000 0.00800 0.00000 -0.02206 -0.01494
|
|
89 10F-3 -0.01527 0.00000 -0.01321 0.00000 0.00000
|
|
90 3 H 1S 0.00666 0.00000 -0.00340 0.00000 0.00000
|
|
91 2S -1.50192 0.00000 -0.10278 0.00000 0.00000
|
|
92 3S 7.76973 0.00000 0.38365 0.00000 0.00000
|
|
93 4S 1.30875 0.00000 0.01656 0.00000 0.00000
|
|
94 5PX 0.00000 0.00241 0.00000 0.06863 -0.06488
|
|
95 5PY -0.02087 0.00000 0.02766 0.00000 0.00000
|
|
96 5PZ -0.00414 0.00000 -0.05729 0.00000 0.00000
|
|
97 6PX 0.00000 -0.01717 0.00000 -0.50403 0.48205
|
|
98 6PY 0.03931 0.00000 -0.19665 0.00000 0.00000
|
|
99 6PZ -0.02997 0.00000 0.41131 0.00000 0.00000
|
|
100 7PX 0.00000 -0.09314 0.00000 0.27848 -0.28759
|
|
101 7PY 2.49324 0.00000 0.19749 0.00000 0.00000
|
|
102 7PZ 1.52390 0.00000 -0.10679 0.00000 0.00000
|
|
103 8D 0 0.00415 0.00000 0.00032 0.00000 0.00000
|
|
104 8D+1 0.00000 -0.05642 0.00000 0.01806 -0.01293
|
|
105 8D-1 -0.00136 0.00000 -0.02428 0.00000 0.00000
|
|
106 8D+2 0.00964 0.00000 -0.03285 0.00000 0.00000
|
|
107 8D-2 0.00000 0.03550 0.00000 0.01577 -0.01622
|
|
108 9D 0 -0.03733 0.00000 0.01435 0.00000 0.00000
|
|
109 9D+1 0.00000 0.40872 0.00000 -0.15818 0.09750
|
|
110 9D-1 0.11483 0.00000 0.20643 0.00000 0.00000
|
|
111 9D+2 -0.13980 0.00000 0.23803 0.00000 0.00000
|
|
112 9D-2 0.00000 -0.26060 0.00000 -0.13363 0.14543
|
|
113 10F 0 -0.01643 0.00000 -0.00282 0.00000 0.00000
|
|
114 10F+1 0.00000 -0.01063 0.00000 -0.00151 -0.00765
|
|
115 10F-1 0.01252 0.00000 -0.02246 0.00000 0.00000
|
|
116 10F+2 -0.02734 0.00000 0.00036 0.00000 0.00000
|
|
117 10F-2 0.00000 -0.00609 0.00000 0.01583 -0.02328
|
|
118 10F+3 0.00000 -0.00800 0.00000 -0.02206 0.01494
|
|
119 10F-3 -0.01527 0.00000 -0.01321 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(A1)--V (B2)--V (B1)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 2.10565 2.14746 2.15283 2.20646 2.20972
|
|
1 1 Si 1S -0.00303 0.00000 0.00000 0.00003 0.00000
|
|
2 2S -0.00276 0.00000 0.00000 -0.00245 0.00000
|
|
3 3S -0.03581 0.00000 0.00000 -0.00428 0.00000
|
|
4 4S -0.11504 0.00000 0.00000 -0.06735 0.00000
|
|
5 5S -0.14744 0.00000 0.00000 0.10266 0.00000
|
|
6 6S 0.49693 0.00000 0.00000 -0.03449 0.00000
|
|
7 7PX 0.00000 0.00000 -0.00241 0.00000 0.00678
|
|
8 7PY 0.00000 -0.07347 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00651 0.00000 0.00000 0.00984 0.00000
|
|
10 8PX 0.00000 0.00000 0.00211 0.00000 0.00319
|
|
11 8PY 0.00000 -0.03407 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00592 0.00000 0.00000 0.00742 0.00000
|
|
13 9PX 0.00000 0.00000 0.02634 0.00000 -0.01152
|
|
14 9PY 0.00000 0.16190 0.00000 0.00000 0.00000
|
|
15 9PZ 0.05089 0.00000 0.00000 0.00351 0.00000
|
|
16 10PX 0.00000 0.00000 -0.11524 0.00000 -0.09127
|
|
17 10PY 0.00000 1.82934 0.00000 0.00000 0.00000
|
|
18 10PZ 0.02579 0.00000 0.00000 -0.18270 0.00000
|
|
19 11PX 0.00000 0.00000 -0.00649 0.00000 0.00276
|
|
20 11PY 0.00000 -0.24121 0.00000 0.00000 0.00000
|
|
21 11PZ -0.11112 0.00000 0.00000 0.00858 0.00000
|
|
22 12D 0 -0.40297 0.00000 0.00000 -0.40820 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.14142 0.00000 -0.54467
|
|
24 12D-1 0.00000 -0.01716 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.25577 0.00000 0.00000 0.12285 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.44683 0.00000 0.00000 1.37267 0.00000
|
|
28 13D+1 0.00000 0.00000 0.35879 0.00000 1.53030
|
|
29 13D-1 0.00000 -0.78147 0.00000 0.00000 0.00000
|
|
30 13D+2 0.12152 0.00000 0.00000 -0.21231 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.49652 0.00000 0.00000 -1.26059 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.40242 0.00000 -1.43990
|
|
34 14D-1 0.00000 0.37409 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.02784 0.00000 0.00000 0.21939 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.40108 0.00000 0.00000 0.11755 0.00000
|
|
38 15F+1 0.00000 0.00000 0.31437 0.00000 0.02448
|
|
39 15F-1 0.00000 -0.67331 0.00000 0.00000 0.00000
|
|
40 15F+2 0.15095 0.00000 0.00000 0.01487 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.18798 0.00000 0.05247
|
|
43 15F-3 0.00000 -0.83907 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.15405 0.00000 0.00000 -0.23847 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.31387 0.00000 -0.06790
|
|
46 16F-1 0.00000 0.38724 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.00376 0.00000 0.00000 0.07782 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.02506 0.00000 0.02944
|
|
50 16F-3 0.00000 0.31597 0.00000 0.00000 0.00000
|
|
51 17G 0 0.49676 0.00000 0.00000 -0.44356 0.00000
|
|
52 17G+1 0.00000 0.00000 0.72239 0.00000 -0.30512
|
|
53 17G-1 0.00000 0.39784 0.00000 0.00000 0.00000
|
|
54 17G+2 -0.15446 0.00000 0.00000 0.26026 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 -0.16900 0.00000 0.14832
|
|
57 17G-3 0.00000 -0.20620 0.00000 0.00000 0.00000
|
|
58 17G+4 0.33621 0.00000 0.00000 -0.01563 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.00029 0.00734 0.00000 0.00217 0.00000
|
|
61 2S -0.16044 0.26844 0.00000 -0.00024 0.00000
|
|
62 3S 0.03582 -1.65601 0.00000 -0.08409 0.00000
|
|
63 4S -0.21964 0.24425 0.00000 0.04221 0.00000
|
|
64 5PX 0.00000 0.00000 0.00863 0.00000 0.00100
|
|
65 5PY 0.00045 0.00081 0.00000 0.00081 0.00000
|
|
66 5PZ -0.00247 0.04279 0.00000 0.01028 0.00000
|
|
67 6PX 0.00000 0.00000 -0.06807 0.00000 -0.01721
|
|
68 6PY 0.00362 0.01310 0.00000 -0.00569 0.00000
|
|
69 6PZ 0.01967 -0.31390 0.00000 -0.09609 0.00000
|
|
70 7PX 0.00000 0.00000 0.15175 0.00000 0.10311
|
|
71 7PY -0.19519 0.12829 0.00000 0.08598 0.00000
|
|
72 7PZ -0.11155 -0.54695 0.00000 0.19442 0.00000
|
|
73 8D 0 -0.04232 0.04512 0.00000 -0.00008 0.00000
|
|
74 8D+1 0.00000 0.00000 -0.04020 0.00000 -0.00041
|
|
75 8D-1 -0.02259 0.02787 0.00000 0.00287 0.00000
|
|
76 8D+2 0.03120 -0.03415 0.00000 -0.00027 0.00000
|
|
77 8D-2 0.00000 0.00000 -0.02539 0.00000 0.00326
|
|
78 9D 0 0.32091 -0.38307 0.00000 0.03970 0.00000
|
|
79 9D+1 0.00000 0.00000 0.32102 0.00000 0.02128
|
|
80 9D-1 0.16865 -0.16305 0.00000 -0.03974 0.00000
|
|
81 9D+2 -0.24578 0.27063 0.00000 0.02543 0.00000
|
|
82 9D-2 0.00000 0.00000 0.18987 0.00000 -0.05582
|
|
83 10F 0 -0.01100 0.00388 0.00000 0.00692 0.00000
|
|
84 10F+1 0.00000 0.00000 -0.00766 0.00000 0.00069
|
|
85 10F-1 0.00368 -0.00117 0.00000 -0.02072 0.00000
|
|
86 10F+2 -0.00096 -0.00429 0.00000 -0.00647 0.00000
|
|
87 10F-2 0.00000 0.00000 -0.00665 0.00000 -0.00856
|
|
88 10F+3 0.00000 0.00000 -0.00604 0.00000 -0.01325
|
|
89 10F-3 -0.00367 0.00564 0.00000 -0.00880 0.00000
|
|
90 3 H 1S -0.00029 -0.00734 0.00000 0.00217 0.00000
|
|
91 2S -0.16044 -0.26844 0.00000 -0.00024 0.00000
|
|
92 3S 0.03582 1.65601 0.00000 -0.08409 0.00000
|
|
93 4S -0.21964 -0.24425 0.00000 0.04221 0.00000
|
|
94 5PX 0.00000 0.00000 0.00863 0.00000 0.00100
|
|
95 5PY -0.00045 0.00081 0.00000 -0.00081 0.00000
|
|
96 5PZ -0.00247 -0.04279 0.00000 0.01028 0.00000
|
|
97 6PX 0.00000 0.00000 -0.06807 0.00000 -0.01721
|
|
98 6PY -0.00362 0.01310 0.00000 0.00569 0.00000
|
|
99 6PZ 0.01967 0.31390 0.00000 -0.09609 0.00000
|
|
100 7PX 0.00000 0.00000 0.15175 0.00000 0.10311
|
|
101 7PY 0.19519 0.12829 0.00000 -0.08598 0.00000
|
|
102 7PZ -0.11155 0.54695 0.00000 0.19442 0.00000
|
|
103 8D 0 -0.04232 -0.04512 0.00000 -0.00008 0.00000
|
|
104 8D+1 0.00000 0.00000 -0.04020 0.00000 -0.00041
|
|
105 8D-1 0.02259 0.02787 0.00000 -0.00287 0.00000
|
|
106 8D+2 0.03120 0.03415 0.00000 -0.00027 0.00000
|
|
107 8D-2 0.00000 0.00000 0.02539 0.00000 -0.00326
|
|
108 9D 0 0.32091 0.38307 0.00000 0.03970 0.00000
|
|
109 9D+1 0.00000 0.00000 0.32102 0.00000 0.02128
|
|
110 9D-1 -0.16865 -0.16305 0.00000 0.03974 0.00000
|
|
111 9D+2 -0.24578 -0.27063 0.00000 0.02543 0.00000
|
|
112 9D-2 0.00000 0.00000 -0.18987 0.00000 0.05582
|
|
113 10F 0 -0.01100 -0.00388 0.00000 0.00692 0.00000
|
|
114 10F+1 0.00000 0.00000 -0.00766 0.00000 0.00069
|
|
115 10F-1 -0.00368 -0.00117 0.00000 0.02072 0.00000
|
|
116 10F+2 -0.00096 0.00429 0.00000 -0.00647 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00665 0.00000 0.00856
|
|
118 10F+3 0.00000 0.00000 -0.00604 0.00000 -0.01325
|
|
119 10F-3 0.00367 0.00564 0.00000 0.00880 0.00000
|
|
56 57 58 59 60
|
|
(A2)--V (A1)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 2.21469 2.21870 2.23958 2.26275 2.30834
|
|
1 1 Si 1S 0.00000 0.00099 0.00000 -0.00347 0.00000
|
|
2 2S 0.00000 0.00254 0.00000 -0.01124 0.00000
|
|
3 3S 0.00000 0.01374 0.00000 -0.06616 0.00000
|
|
4 4S 0.00000 0.04697 0.00000 -1.27829 0.00000
|
|
5 5S 0.00000 -0.00257 0.00000 3.03624 0.00000
|
|
6 6S 0.00000 0.07015 0.00000 -0.25663 0.00000
|
|
7 7PX 0.00000 0.00000 0.00201 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.04200
|
|
9 7PZ 0.00000 0.00953 0.00000 0.06025 0.00000
|
|
10 8PX 0.00000 0.00000 -0.00035 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.02697
|
|
12 8PZ 0.00000 -0.00884 0.00000 0.02936 0.00000
|
|
13 9PX 0.00000 0.00000 -0.01087 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.25038
|
|
15 9PZ 0.00000 -0.07815 0.00000 -0.09842 0.00000
|
|
16 10PX 0.00000 0.00000 0.01496 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 2.30612
|
|
18 10PZ 0.00000 0.15806 0.00000 -1.45748 0.00000
|
|
19 11PX 0.00000 0.00000 0.00105 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.46256
|
|
21 11PZ 0.00000 0.01888 0.00000 0.15236 0.00000
|
|
22 12D 0 0.00000 -0.27854 0.00000 0.01517 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.09283 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -1.15410
|
|
25 12D+2 0.00000 -0.10049 0.00000 0.01180 0.00000
|
|
26 12D-2 -0.52204 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.23826 0.00000 0.54633 0.00000
|
|
28 13D+1 0.00000 0.00000 0.26912 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.47317
|
|
30 13D+2 0.00000 -0.04613 0.00000 -1.16927 0.00000
|
|
31 13D-2 1.65240 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.17585 0.00000 -0.46544 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.24266 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.00754
|
|
35 14D+2 0.00000 0.07376 0.00000 0.58130 0.00000
|
|
36 14D-2 -1.48660 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.49988 0.00000 0.00406 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.67335 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.45897
|
|
40 15F+2 0.00000 0.21802 0.00000 0.69735 0.00000
|
|
41 15F-2 -0.08070 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 -0.12006 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.99875
|
|
44 16F 0 0.00000 0.95294 0.00000 0.19874 0.00000
|
|
45 16F+1 0.00000 0.00000 1.16646 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.44909
|
|
47 16F+2 0.00000 -0.45941 0.00000 -0.40461 0.00000
|
|
48 16F-2 -0.05431 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.13911 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.98508
|
|
51 17G 0 0.00000 -0.00745 0.00000 0.19739 0.00000
|
|
52 17G+1 0.00000 0.00000 0.32579 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.13356
|
|
54 17G+2 0.00000 0.30013 0.00000 -0.64556 0.00000
|
|
55 17G-2 -0.07697 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 -0.03526 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.48098
|
|
58 17G+4 0.00000 0.18037 0.00000 -0.31903 0.00000
|
|
59 17G-4 0.21177 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 -0.00057 0.00000 0.00928 0.01539
|
|
61 2S 0.00000 0.01538 0.00000 0.32770 0.15442
|
|
62 3S 0.00000 -0.01847 0.00000 -1.99004 -1.98220
|
|
63 4S 0.00000 -0.04498 0.00000 0.29803 -0.42859
|
|
64 5PX -0.00102 0.00000 -0.00081 0.00000 0.00000
|
|
65 5PY 0.00000 -0.02083 0.00000 -0.02568 -0.04008
|
|
66 5PZ 0.00000 -0.03717 0.00000 0.02523 0.01103
|
|
67 6PX 0.02126 0.00000 0.00518 0.00000 0.00000
|
|
68 6PY 0.00000 0.15609 0.00000 0.21248 0.38908
|
|
69 6PZ 0.00000 0.29648 0.00000 -0.24695 -0.12367
|
|
70 7PX -0.15906 0.00000 -0.01641 0.00000 0.00000
|
|
71 7PY 0.00000 -0.15616 0.00000 0.58546 0.01626
|
|
72 7PZ 0.00000 -0.34015 0.00000 0.19198 -0.01947
|
|
73 8D 0 0.00000 -0.00739 0.00000 0.01258 0.00101
|
|
74 8D+1 0.00238 0.00000 0.00863 0.00000 0.00000
|
|
75 8D-1 0.00000 0.00314 0.00000 0.01717 0.00597
|
|
76 8D+2 0.00000 -0.00441 0.00000 -0.00495 0.02141
|
|
77 8D-2 -0.00367 0.00000 0.00587 0.00000 0.00000
|
|
78 9D 0 0.00000 0.04493 0.00000 -0.04850 -0.02933
|
|
79 9D+1 -0.04842 0.00000 -0.08807 0.00000 0.00000
|
|
80 9D-1 0.00000 -0.02813 0.00000 -0.13389 -0.02722
|
|
81 9D+2 0.00000 0.04784 0.00000 0.10394 -0.14356
|
|
82 9D-2 0.07696 0.00000 -0.06383 0.00000 0.00000
|
|
83 10F 0 0.00000 -0.00912 0.00000 -0.00039 -0.01648
|
|
84 10F+1 -0.00537 0.00000 -0.01112 0.00000 0.00000
|
|
85 10F-1 0.00000 0.02237 0.00000 -0.03084 0.00456
|
|
86 10F+2 0.00000 0.00034 0.00000 -0.00318 -0.00723
|
|
87 10F-2 0.01705 0.00000 0.00542 0.00000 0.00000
|
|
88 10F+3 0.01745 0.00000 -0.00896 0.00000 0.00000
|
|
89 10F-3 0.00000 -0.00347 0.00000 -0.00444 0.00206
|
|
90 3 H 1S 0.00000 -0.00057 0.00000 0.00928 -0.01539
|
|
91 2S 0.00000 0.01538 0.00000 0.32770 -0.15442
|
|
92 3S 0.00000 -0.01847 0.00000 -1.99004 1.98220
|
|
93 4S 0.00000 -0.04498 0.00000 0.29803 0.42859
|
|
94 5PX 0.00102 0.00000 -0.00081 0.00000 0.00000
|
|
95 5PY 0.00000 0.02083 0.00000 0.02568 -0.04008
|
|
96 5PZ 0.00000 -0.03717 0.00000 0.02523 -0.01103
|
|
97 6PX -0.02126 0.00000 0.00518 0.00000 0.00000
|
|
98 6PY 0.00000 -0.15609 0.00000 -0.21248 0.38908
|
|
99 6PZ 0.00000 0.29648 0.00000 -0.24695 0.12367
|
|
100 7PX 0.15906 0.00000 -0.01641 0.00000 0.00000
|
|
101 7PY 0.00000 0.15616 0.00000 -0.58546 0.01626
|
|
102 7PZ 0.00000 -0.34015 0.00000 0.19198 0.01947
|
|
103 8D 0 0.00000 -0.00739 0.00000 0.01258 -0.00101
|
|
104 8D+1 -0.00238 0.00000 0.00863 0.00000 0.00000
|
|
105 8D-1 0.00000 -0.00314 0.00000 -0.01717 0.00597
|
|
106 8D+2 0.00000 -0.00441 0.00000 -0.00495 -0.02141
|
|
107 8D-2 -0.00367 0.00000 -0.00587 0.00000 0.00000
|
|
108 9D 0 0.00000 0.04493 0.00000 -0.04850 0.02933
|
|
109 9D+1 0.04842 0.00000 -0.08807 0.00000 0.00000
|
|
110 9D-1 0.00000 0.02813 0.00000 0.13389 -0.02722
|
|
111 9D+2 0.00000 0.04784 0.00000 0.10394 0.14356
|
|
112 9D-2 0.07696 0.00000 0.06383 0.00000 0.00000
|
|
113 10F 0 0.00000 -0.00912 0.00000 -0.00039 0.01648
|
|
114 10F+1 0.00537 0.00000 -0.01112 0.00000 0.00000
|
|
115 10F-1 0.00000 -0.02237 0.00000 0.03084 0.00456
|
|
116 10F+2 0.00000 0.00034 0.00000 -0.00318 0.00723
|
|
117 10F-2 0.01705 0.00000 -0.00542 0.00000 0.00000
|
|
118 10F+3 -0.01745 0.00000 -0.00896 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00347 0.00000 0.00444 0.00206
|
|
61 62 63 64 65
|
|
(A1)--V (A1)--V (B2)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 2.31548 2.36706 2.41340 2.41360 2.41499
|
|
1 1 Si 1S -0.01231 -0.00235 0.00000 0.00000 0.00000
|
|
2 2S -0.03010 0.00664 0.00000 0.00000 0.00000
|
|
3 3S -0.19207 -0.03522 0.00000 0.00000 0.00000
|
|
4 4S -1.89203 -1.97984 0.00000 0.00000 0.00000
|
|
5 5S 2.97805 5.81149 0.00000 0.00000 0.00000
|
|
6 6S 1.08211 -0.01514 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.01740
|
|
8 7PY 0.00000 0.00000 -0.29274 0.00000 0.00000
|
|
9 7PZ 0.04114 0.07377 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.02188
|
|
11 8PY 0.00000 0.00000 -0.09717 0.00000 0.00000
|
|
12 8PZ 0.01677 0.00207 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.08442
|
|
14 9PY 0.00000 0.00000 1.29379 0.00000 0.00000
|
|
15 9PZ 0.13663 -0.43905 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.90673
|
|
17 10PY 0.00000 0.00000 6.12433 0.00000 0.00000
|
|
18 10PZ -1.52658 -1.68912 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.01754
|
|
20 11PY 0.00000 0.00000 -0.36586 0.00000 0.00000
|
|
21 11PZ -0.15024 0.24386 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.14995 -0.39848 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.30889
|
|
24 12D-1 0.00000 0.00000 -0.92282 0.00000 0.00000
|
|
25 12D+2 -1.02339 -0.40825 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.44595 0.00000
|
|
27 13D 0 -0.50358 -0.59350 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.32478
|
|
29 13D-1 0.00000 0.00000 -4.35803 0.00000 0.00000
|
|
30 13D+2 -0.72089 -2.34935 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.85255 0.00000
|
|
32 14D 0 0.39051 0.24010 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.11109
|
|
34 14D-1 0.00000 0.00000 1.52892 0.00000 0.00000
|
|
35 14D+2 0.15128 1.02082 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.43837 0.00000
|
|
37 15F 0 0.91826 0.57781 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.09222
|
|
39 15F-1 0.00000 0.00000 0.78395 0.00000 0.00000
|
|
40 15F+2 1.33715 0.33284 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 1.00884 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 1.07804
|
|
43 15F-3 0.00000 0.00000 -0.51169 0.00000 0.00000
|
|
44 16F 0 -0.49689 -0.19477 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.20680
|
|
46 16F-1 0.00000 0.00000 -0.17146 0.00000 0.00000
|
|
47 16F+2 -0.74105 0.44155 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.57783 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.56388
|
|
50 16F-3 0.00000 0.00000 -0.34665 0.00000 0.00000
|
|
51 17G 0 -0.36534 0.30867 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 -0.37707
|
|
53 17G-1 0.00000 0.00000 0.09186 0.00000 0.00000
|
|
54 17G+2 -0.00181 0.44612 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 -0.49761 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.93193
|
|
57 17G-3 0.00000 0.00000 0.09743 0.00000 0.00000
|
|
58 17G+4 0.39837 -0.12450 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.89723 0.00000
|
|
60 2 H 1S 0.01602 -0.00078 0.01555 0.00000 0.00000
|
|
61 2S 0.11945 0.56521 0.46968 0.00000 0.00000
|
|
62 3S -2.44269 -3.51626 -5.83559 0.00000 0.00000
|
|
63 4S -0.12100 0.04856 -0.19692 0.00000 0.00000
|
|
64 5PX 0.00000 0.00000 0.00000 0.01542 0.02801
|
|
65 5PY -0.05083 -0.04625 -0.04901 0.00000 0.00000
|
|
66 5PZ 0.02669 -0.03351 0.02093 0.00000 0.00000
|
|
67 6PX 0.00000 0.00000 0.00000 -0.18545 -0.28074
|
|
68 6PY 0.49307 0.35028 0.35703 0.00000 0.00000
|
|
69 6PZ -0.26112 0.30710 -0.16152 0.00000 0.00000
|
|
70 7PX 0.00000 0.00000 0.00000 1.03016 1.09038
|
|
71 7PY -0.14602 0.76619 2.10200 0.00000 0.00000
|
|
72 7PZ -0.09900 -1.37424 -0.81574 0.00000 0.00000
|
|
73 8D 0 -0.01469 0.00119 -0.01670 0.00000 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00000 -0.00018 -0.02862
|
|
75 8D-1 0.01225 -0.00194 -0.02267 0.00000 0.00000
|
|
76 8D+2 0.01793 -0.00003 0.01253 0.00000 0.00000
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00748 -0.00356
|
|
78 9D 0 0.12649 -0.04584 0.20231 0.00000 0.00000
|
|
79 9D+1 0.00000 0.00000 0.00000 0.04910 0.29978
|
|
80 9D-1 -0.06634 0.11534 0.34284 0.00000 0.00000
|
|
81 9D+2 -0.13749 0.01631 0.06746 0.00000 0.00000
|
|
82 9D-2 0.00000 0.00000 0.00000 -0.16529 -0.05831
|
|
83 10F 0 -0.00482 -0.00610 0.00851 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 -0.00399 0.01014
|
|
85 10F-1 0.00547 0.03628 -0.01223 0.00000 0.00000
|
|
86 10F+2 -0.01740 0.01359 0.00045 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 -0.03508 -0.02657
|
|
88 10F+3 0.00000 0.00000 0.00000 -0.03226 -0.03526
|
|
89 10F-3 0.01539 0.01579 -0.01040 0.00000 0.00000
|
|
90 3 H 1S 0.01602 -0.00078 -0.01555 0.00000 0.00000
|
|
91 2S 0.11945 0.56521 -0.46968 0.00000 0.00000
|
|
92 3S -2.44269 -3.51626 5.83559 0.00000 0.00000
|
|
93 4S -0.12100 0.04856 0.19692 0.00000 0.00000
|
|
94 5PX 0.00000 0.00000 0.00000 -0.01542 0.02801
|
|
95 5PY 0.05083 0.04625 -0.04901 0.00000 0.00000
|
|
96 5PZ 0.02669 -0.03351 -0.02093 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.18545 -0.28074
|
|
98 6PY -0.49307 -0.35028 0.35703 0.00000 0.00000
|
|
99 6PZ -0.26112 0.30710 0.16152 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 -1.03016 1.09038
|
|
101 7PY 0.14602 -0.76619 2.10200 0.00000 0.00000
|
|
102 7PZ -0.09900 -1.37424 0.81574 0.00000 0.00000
|
|
103 8D 0 -0.01469 0.00119 0.01670 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00018 -0.02862
|
|
105 8D-1 -0.01225 0.00194 -0.02267 0.00000 0.00000
|
|
106 8D+2 0.01793 -0.00003 -0.01253 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00748 0.00356
|
|
108 9D 0 0.12649 -0.04584 -0.20231 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 -0.04910 0.29978
|
|
110 9D-1 0.06634 -0.11534 0.34284 0.00000 0.00000
|
|
111 9D+2 -0.13749 0.01631 -0.06746 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 -0.16529 0.05831
|
|
113 10F 0 -0.00482 -0.00610 -0.00851 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00399 0.01014
|
|
115 10F-1 -0.00547 -0.03628 -0.01223 0.00000 0.00000
|
|
116 10F+2 -0.01740 0.01359 -0.00045 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 -0.03508 0.02657
|
|
118 10F+3 0.00000 0.00000 0.00000 0.03226 -0.03526
|
|
119 10F-3 -0.01539 -0.01579 -0.01040 0.00000 0.00000
|
|
66 67 68 69 70
|
|
(B1)--V (B2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 2.49890 2.57377 2.58739 2.63283 2.65427
|
|
1 1 Si 1S 0.00000 0.00000 0.00556 0.00000 0.01207
|
|
2 2S 0.00000 0.00000 0.02746 0.00000 0.01846
|
|
3 3S 0.00000 0.00000 0.06384 0.00000 0.13360
|
|
4 4S 0.00000 0.00000 -3.30542 0.00000 -2.29939
|
|
5 5S 0.00000 0.00000 10.61362 0.00000 7.96070
|
|
6 6S 0.00000 0.00000 1.26712 0.00000 1.59210
|
|
7 7PX -0.01439 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.25482 0.00000 0.02869 0.00000
|
|
9 7PZ 0.00000 0.00000 0.15833 0.00000 0.12193
|
|
10 8PX -0.00794 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.09154 0.00000 0.01032 0.00000
|
|
12 8PZ 0.00000 0.00000 0.04202 0.00000 0.01336
|
|
13 9PX 0.01636 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 1.26135 0.00000 -0.20339 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.81633 0.00000 -0.68100
|
|
16 10PX 0.26400 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 4.56806 0.00000 -2.02242 0.00000
|
|
18 10PZ 0.00000 0.00000 -4.53495 0.00000 -3.28094
|
|
19 11PX 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.17929 0.00000 -0.41314 0.00000
|
|
21 11PZ 0.00000 0.00000 0.06593 0.00000 -0.04956
|
|
22 12D 0 0.00000 0.00000 0.11075 0.00000 -0.30645
|
|
23 12D+1 -0.06176 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.69036 0.00000 1.24775 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.79012 0.00000 -1.05958
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.71335 0.00000 -0.17635
|
|
28 13D+1 -0.52418 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -2.27048 0.00000 1.18833 0.00000
|
|
30 13D+2 0.00000 0.00000 -3.35415 0.00000 -2.62479
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.36007 0.00000 -0.06947
|
|
33 14D+1 0.27325 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.34707 0.00000 -0.23156 0.00000
|
|
35 14D+2 0.00000 0.00000 1.00011 0.00000 0.58550
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.83758 0.00000 0.61325
|
|
38 15F+1 0.17363 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.33819 0.00000 -1.37344 0.00000
|
|
40 15F+2 0.00000 0.00000 1.43257 0.00000 1.16671
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 -0.08736 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.87745 0.00000 0.15166 0.00000
|
|
44 16F 0 0.00000 0.00000 0.46887 0.00000 0.04250
|
|
45 16F+1 0.29128 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.28841 0.00000 0.41157 0.00000
|
|
47 16F+2 0.00000 0.00000 0.41820 0.00000 0.41009
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.23087 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.33410 0.00000 0.12873 0.00000
|
|
51 17G 0 0.00000 0.00000 -0.54356 0.00000 -0.19182
|
|
52 17G+1 -0.39575 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.60821 0.00000 0.75949 0.00000
|
|
54 17G+2 0.00000 0.00000 -0.29266 0.00000 -0.53710
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.44093 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 1.03179 0.00000 -0.43830 0.00000
|
|
58 17G+4 0.00000 0.00000 0.05227 0.00000 0.88485
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 0.02980 0.01507 -0.00100 0.02323
|
|
61 2S 0.00000 -0.53586 0.07930 -0.15841 -0.19084
|
|
62 3S 0.00000 -3.29260 -5.95406 2.08873 -4.54700
|
|
63 4S 0.00000 -0.91655 -0.80546 0.73464 -0.93949
|
|
64 5PX -0.00954 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY 0.00000 -0.02832 0.02287 -0.03972 -0.03845
|
|
66 5PZ 0.00000 -0.01426 0.06139 -0.05980 -0.03203
|
|
67 6PX 0.10257 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY 0.00000 0.17400 -0.26668 0.35786 0.23585
|
|
69 6PZ 0.00000 0.16981 -0.44388 0.49332 0.28151
|
|
70 7PX -0.32718 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY 0.00000 1.24887 2.71405 -1.40434 1.71046
|
|
72 7PZ 0.00000 -1.47119 -0.93363 -0.78454 -1.35204
|
|
73 8D 0 0.00000 0.01665 -0.05073 -0.01060 0.03423
|
|
74 8D+1 -0.07126 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00000 -0.03330 -0.03649 -0.03168 -0.00503
|
|
76 8D+2 0.00000 -0.02884 0.00068 0.05903 -0.05509
|
|
77 8D-2 -0.05445 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00000 -0.14718 0.44879 0.01222 -0.25286
|
|
79 9D+1 0.56546 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 0.00000 0.51206 0.50970 0.27701 0.23261
|
|
81 9D+2 0.00000 0.41530 0.15407 -0.55200 0.63595
|
|
82 9D-2 0.49439 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00643 0.00857 -0.00181 0.01308
|
|
84 10F+1 -0.00230 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 0.01268 0.00627 0.02489 0.00177
|
|
86 10F+2 0.00000 0.02073 0.01594 0.00505 0.01153
|
|
87 10F-2 0.02022 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00513 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00210 -0.01738 0.01218 -0.00945
|
|
90 3 H 1S 0.00000 -0.02980 0.01507 0.00100 0.02323
|
|
91 2S 0.00000 0.53586 0.07930 0.15841 -0.19084
|
|
92 3S 0.00000 3.29260 -5.95406 -2.08873 -4.54700
|
|
93 4S 0.00000 0.91655 -0.80546 -0.73464 -0.93949
|
|
94 5PX -0.00954 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 -0.02832 -0.02287 -0.03972 0.03845
|
|
96 5PZ 0.00000 0.01426 0.06139 0.05980 -0.03203
|
|
97 6PX 0.10257 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.17400 0.26668 0.35786 -0.23585
|
|
99 6PZ 0.00000 -0.16981 -0.44388 -0.49332 0.28151
|
|
100 7PX -0.32718 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 1.24887 -2.71405 -1.40434 -1.71046
|
|
102 7PZ 0.00000 1.47119 -0.93363 0.78454 -1.35204
|
|
103 8D 0 0.00000 -0.01665 -0.05073 0.01060 0.03423
|
|
104 8D+1 -0.07126 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 -0.03330 0.03649 -0.03168 0.00503
|
|
106 8D+2 0.00000 0.02884 0.00068 -0.05903 -0.05509
|
|
107 8D-2 0.05445 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.14718 0.44879 -0.01222 -0.25286
|
|
109 9D+1 0.56546 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.51206 -0.50970 0.27701 -0.23261
|
|
111 9D+2 0.00000 -0.41530 0.15407 0.55200 0.63595
|
|
112 9D-2 -0.49439 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 -0.00643 0.00857 0.00181 0.01308
|
|
114 10F+1 -0.00230 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.01268 -0.00627 0.02489 -0.00177
|
|
116 10F+2 0.00000 -0.02073 0.01594 -0.00505 0.01153
|
|
117 10F-2 -0.02022 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00513 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00210 0.01738 0.01218 0.00945
|
|
71 72 73 74 75
|
|
(A2)--V (B1)--V (B2)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 2.76971 2.79249 2.83041 2.84428 2.94735
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00156
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.03146
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.04923
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.45076
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.88712
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 1.21189
|
|
7 7PX 0.00000 0.05569 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.02519 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.01406
|
|
10 8PX 0.00000 0.02510 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -0.02820 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.03351
|
|
13 9PX 0.00000 -0.17366 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.24630 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01488
|
|
16 10PX 0.00000 -0.71540 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.65345 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 -0.31676
|
|
19 11PX 0.00000 -0.03934 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.26668 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.21077
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.47152
|
|
23 12D+1 0.00000 0.28554 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.61133 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.74694
|
|
26 12D-2 -0.56661 0.00000 0.00000 0.17837 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.74076
|
|
28 13D+1 0.00000 0.20155 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.68145 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.62309
|
|
31 13D-2 -0.40240 0.00000 0.00000 -0.11856 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.02036
|
|
33 14D+1 0.00000 0.11750 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.03484 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.02564
|
|
36 14D-2 -0.12282 0.00000 0.00000 0.12225 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.51873
|
|
38 15F+1 0.00000 -0.02634 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.51229 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.41352
|
|
41 15F-2 0.47546 0.00000 0.00000 -0.34815 0.00000
|
|
42 15F+3 0.00000 0.41523 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.13420 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.02000
|
|
45 16F+1 0.00000 0.00642 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.13420 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.26535
|
|
48 16F-2 -0.13738 0.00000 0.00000 0.01180 0.00000
|
|
49 16F+3 0.00000 0.04383 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.17705 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 -0.19447
|
|
52 17G+1 0.00000 0.02151 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.48598 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 -0.03001
|
|
55 17G-2 0.29561 0.00000 0.00000 0.83926 0.00000
|
|
56 17G+3 0.00000 0.22805 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 -0.01094 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 -0.23381
|
|
59 17G-4 0.00635 0.00000 0.00000 0.56160 0.00000
|
|
60 2 H 1S 0.00000 0.00000 0.00729 0.00000 0.00041
|
|
61 2S 0.00000 0.00000 -0.02822 0.00000 0.16126
|
|
62 3S 0.00000 0.00000 -0.79082 0.00000 -1.43908
|
|
63 4S 0.00000 0.00000 -0.49913 0.00000 -0.61460
|
|
64 5PX 0.13455 0.13070 0.00000 -0.04288 0.00000
|
|
65 5PY 0.00000 0.00000 0.06204 0.00000 -0.02342
|
|
66 5PZ 0.00000 0.00000 0.07900 0.00000 -0.10153
|
|
67 6PX -1.07089 -1.03085 0.00000 0.33447 0.00000
|
|
68 6PY 0.00000 0.00000 -0.52289 0.00000 0.17517
|
|
69 6PZ 0.00000 0.00000 -0.61389 0.00000 0.82844
|
|
70 7PX 1.31598 1.22042 0.00000 -0.39161 0.00000
|
|
71 7PY 0.00000 0.00000 1.02488 0.00000 0.03869
|
|
72 7PZ 0.00000 0.00000 0.66071 0.00000 -1.40668
|
|
73 8D 0 0.00000 0.00000 -0.08060 0.00000 0.02651
|
|
74 8D+1 -0.05086 -0.04064 0.00000 -0.06675 0.00000
|
|
75 8D-1 0.00000 0.00000 -0.00236 0.00000 -0.06754
|
|
76 8D+2 0.00000 0.00000 -0.01146 0.00000 0.04162
|
|
77 8D-2 0.04112 0.05626 0.00000 -0.05417 0.00000
|
|
78 9D 0 0.00000 0.00000 0.74461 0.00000 -0.26435
|
|
79 9D+1 0.45482 0.37190 0.00000 0.59494 0.00000
|
|
80 9D-1 0.00000 0.00000 0.04499 0.00000 0.65829
|
|
81 9D+2 0.00000 0.00000 0.13784 0.00000 -0.42746
|
|
82 9D-2 -0.38319 -0.51895 0.00000 0.47154 0.00000
|
|
83 10F 0 0.00000 0.00000 -0.00918 0.00000 -0.00649
|
|
84 10F+1 -0.00128 -0.00470 0.00000 -0.01178 0.00000
|
|
85 10F-1 0.00000 0.00000 0.01189 0.00000 -0.01536
|
|
86 10F+2 0.00000 0.00000 0.00177 0.00000 -0.00858
|
|
87 10F-2 0.01176 0.00655 0.00000 -0.00739 0.00000
|
|
88 10F+3 0.00267 0.01464 0.00000 -0.00720 0.00000
|
|
89 10F-3 0.00000 0.00000 -0.00187 0.00000 -0.01236
|
|
90 3 H 1S 0.00000 0.00000 -0.00729 0.00000 0.00041
|
|
91 2S 0.00000 0.00000 0.02822 0.00000 0.16126
|
|
92 3S 0.00000 0.00000 0.79082 0.00000 -1.43908
|
|
93 4S 0.00000 0.00000 0.49913 0.00000 -0.61460
|
|
94 5PX -0.13455 0.13070 0.00000 0.04288 0.00000
|
|
95 5PY 0.00000 0.00000 0.06204 0.00000 0.02342
|
|
96 5PZ 0.00000 0.00000 -0.07900 0.00000 -0.10153
|
|
97 6PX 1.07089 -1.03085 0.00000 -0.33447 0.00000
|
|
98 6PY 0.00000 0.00000 -0.52289 0.00000 -0.17517
|
|
99 6PZ 0.00000 0.00000 0.61389 0.00000 0.82844
|
|
100 7PX -1.31598 1.22042 0.00000 0.39161 0.00000
|
|
101 7PY 0.00000 0.00000 1.02488 0.00000 -0.03869
|
|
102 7PZ 0.00000 0.00000 -0.66071 0.00000 -1.40668
|
|
103 8D 0 0.00000 0.00000 0.08060 0.00000 0.02651
|
|
104 8D+1 0.05086 -0.04064 0.00000 0.06675 0.00000
|
|
105 8D-1 0.00000 0.00000 -0.00236 0.00000 0.06754
|
|
106 8D+2 0.00000 0.00000 0.01146 0.00000 0.04162
|
|
107 8D-2 0.04112 -0.05626 0.00000 -0.05417 0.00000
|
|
108 9D 0 0.00000 0.00000 -0.74461 0.00000 -0.26435
|
|
109 9D+1 -0.45482 0.37190 0.00000 -0.59494 0.00000
|
|
110 9D-1 0.00000 0.00000 0.04499 0.00000 -0.65829
|
|
111 9D+2 0.00000 0.00000 -0.13784 0.00000 -0.42746
|
|
112 9D-2 -0.38319 0.51895 0.00000 0.47154 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00918 0.00000 -0.00649
|
|
114 10F+1 0.00128 -0.00470 0.00000 0.01178 0.00000
|
|
115 10F-1 0.00000 0.00000 0.01189 0.00000 0.01536
|
|
116 10F+2 0.00000 0.00000 -0.00177 0.00000 -0.00858
|
|
117 10F-2 0.01176 -0.00655 0.00000 -0.00739 0.00000
|
|
118 10F+3 -0.00267 0.01464 0.00000 0.00720 0.00000
|
|
119 10F-3 0.00000 0.00000 -0.00187 0.00000 0.01236
|
|
76 77 78 79 80
|
|
(B2)--V (A1)--V (B1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 3.15069 3.31051 3.39383 3.42280 3.48828
|
|
1 1 Si 1S 0.00000 0.02783 0.00000 -0.01960 0.00000
|
|
2 2S 0.00000 -0.10721 0.00000 -0.10095 0.00000
|
|
3 3S 0.00000 0.23542 0.00000 -0.36474 0.00000
|
|
4 4S 0.00000 -0.01372 0.00000 -2.65441 0.00000
|
|
5 5S 0.00000 2.12176 0.00000 3.27594 0.00000
|
|
6 6S 0.00000 -0.83485 0.00000 -1.20262 0.00000
|
|
7 7PX 0.00000 0.00000 0.12722 0.00000 0.00000
|
|
8 7PY 0.00285 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.00036 0.00000 -0.11682 0.00000
|
|
10 8PX 0.00000 0.00000 0.31646 0.00000 0.00000
|
|
11 8PY 0.25011 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.26686 0.00000 -0.17930 0.00000
|
|
13 9PX 0.00000 0.00000 -0.08047 0.00000 0.00000
|
|
14 9PY -0.09028 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 -0.58381 0.00000 0.62393 0.00000
|
|
16 10PX 0.00000 0.00000 1.54807 0.00000 0.00000
|
|
17 10PY -0.27331 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 -1.42005 0.00000 -0.65503 0.00000
|
|
19 11PX 0.00000 0.00000 -0.26002 0.00000 0.00000
|
|
20 11PY -0.75921 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.40223 0.00000 0.37027 0.00000
|
|
22 12D 0 0.00000 0.01546 0.00000 -0.11686 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.07422 0.00000 0.00000
|
|
24 12D-1 0.42045 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.05426 0.00000 -0.11512 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.16224
|
|
27 13D 0 0.00000 1.04933 0.00000 -1.12762 0.00000
|
|
28 13D+1 0.00000 0.00000 -1.16882 0.00000 0.00000
|
|
29 13D-1 -0.75202 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.05243 0.00000 -2.04382 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 2.08578
|
|
32 14D 0 0.00000 -0.25805 0.00000 0.22977 0.00000
|
|
33 14D+1 0.00000 0.00000 0.21850 0.00000 0.00000
|
|
34 14D-1 -0.06498 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.45367 0.00000 0.65941 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.37900
|
|
37 15F 0 0.00000 0.06901 0.00000 0.44564 0.00000
|
|
38 15F+1 0.00000 0.00000 0.05567 0.00000 0.00000
|
|
39 15F-1 -0.00187 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.18751 0.00000 0.56842 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 -0.65890
|
|
42 15F+3 0.00000 0.00000 -0.61706 0.00000 0.00000
|
|
43 15F-3 -0.00124 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.28153 0.00000 0.55442 0.00000
|
|
45 16F+1 0.00000 0.00000 0.11253 0.00000 0.00000
|
|
46 16F-1 0.14582 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.91752 0.00000 0.64407 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -1.04356
|
|
49 16F+3 0.00000 0.00000 -1.04507 0.00000 0.00000
|
|
50 16F-3 -0.73453 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 -0.72748 0.00000 -0.08813 0.00000
|
|
52 17G+1 0.00000 0.00000 0.24130 0.00000 0.00000
|
|
53 17G-1 0.46484 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 -0.98950 0.00000 0.04566 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.43833
|
|
56 17G+3 0.00000 0.00000 1.18071 0.00000 0.00000
|
|
57 17G-3 0.64309 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 -0.31504 0.00000 0.69662 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 -0.92877
|
|
60 2 H 1S -0.02114 -0.01592 0.00000 -0.03036 0.00000
|
|
61 2S -0.87691 -0.29701 0.00000 -0.91063 0.00000
|
|
62 3S 0.34117 -1.23160 0.00000 -0.99137 0.00000
|
|
63 4S 1.20544 0.48569 0.00000 0.80649 0.00000
|
|
64 5PX 0.00000 0.00000 0.07251 0.00000 0.05380
|
|
65 5PY -0.13741 -0.14074 0.00000 -0.12584 0.00000
|
|
66 5PZ 0.11692 -0.00470 0.00000 0.08214 0.00000
|
|
67 6PX 0.00000 0.00000 -0.60802 0.00000 -0.51013
|
|
68 6PY 1.22241 1.13265 0.00000 1.02548 0.00000
|
|
69 6PZ -0.98419 0.03300 0.00000 -0.70471 0.00000
|
|
70 7PX 0.00000 0.00000 -1.00493 0.00000 -1.15287
|
|
71 7PY -1.06241 0.42265 0.00000 -0.99260 0.00000
|
|
72 7PZ 0.75219 0.40538 0.00000 -0.18049 0.00000
|
|
73 8D 0 0.00199 -0.07279 0.00000 0.04713 0.00000
|
|
74 8D+1 0.00000 0.00000 0.05814 0.00000 0.05468
|
|
75 8D-1 0.01409 -0.01058 0.00000 0.01470 0.00000
|
|
76 8D+2 0.00934 -0.04035 0.00000 0.05229 0.00000
|
|
77 8D-2 0.00000 0.00000 -0.09226 0.00000 -0.09933
|
|
78 9D 0 -0.00204 0.84220 0.00000 -0.56532 0.00000
|
|
79 9D+1 0.00000 0.00000 -0.64806 0.00000 -0.64604
|
|
80 9D-1 -0.05765 0.08669 0.00000 0.01346 0.00000
|
|
81 9D+2 -0.03241 0.54102 0.00000 -0.55093 0.00000
|
|
82 9D-2 0.00000 0.00000 1.03232 0.00000 1.16348
|
|
83 10F 0 -0.00182 -0.01169 0.00000 0.01070 0.00000
|
|
84 10F+1 0.00000 0.00000 -0.00373 0.00000 0.00010
|
|
85 10F-1 0.00782 -0.03943 0.00000 0.01494 0.00000
|
|
86 10F+2 -0.00008 -0.01162 0.00000 0.00866 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00255 0.00000 0.01606
|
|
88 10F+3 0.00000 0.00000 0.02364 0.00000 -0.00575
|
|
89 10F-3 0.01938 -0.01832 0.00000 -0.02199 0.00000
|
|
90 3 H 1S 0.02114 -0.01592 0.00000 -0.03036 0.00000
|
|
91 2S 0.87691 -0.29701 0.00000 -0.91063 0.00000
|
|
92 3S -0.34117 -1.23160 0.00000 -0.99137 0.00000
|
|
93 4S -1.20544 0.48569 0.00000 0.80649 0.00000
|
|
94 5PX 0.00000 0.00000 0.07251 0.00000 -0.05380
|
|
95 5PY -0.13741 0.14074 0.00000 0.12584 0.00000
|
|
96 5PZ -0.11692 -0.00470 0.00000 0.08214 0.00000
|
|
97 6PX 0.00000 0.00000 -0.60802 0.00000 0.51013
|
|
98 6PY 1.22241 -1.13265 0.00000 -1.02548 0.00000
|
|
99 6PZ 0.98419 0.03300 0.00000 -0.70471 0.00000
|
|
100 7PX 0.00000 0.00000 -1.00493 0.00000 1.15287
|
|
101 7PY -1.06241 -0.42265 0.00000 0.99260 0.00000
|
|
102 7PZ -0.75219 0.40538 0.00000 -0.18049 0.00000
|
|
103 8D 0 -0.00199 -0.07279 0.00000 0.04713 0.00000
|
|
104 8D+1 0.00000 0.00000 0.05814 0.00000 -0.05468
|
|
105 8D-1 0.01409 0.01058 0.00000 -0.01470 0.00000
|
|
106 8D+2 -0.00934 -0.04035 0.00000 0.05229 0.00000
|
|
107 8D-2 0.00000 0.00000 0.09226 0.00000 -0.09933
|
|
108 9D 0 0.00204 0.84220 0.00000 -0.56532 0.00000
|
|
109 9D+1 0.00000 0.00000 -0.64806 0.00000 0.64604
|
|
110 9D-1 -0.05765 -0.08669 0.00000 -0.01346 0.00000
|
|
111 9D+2 0.03241 0.54102 0.00000 -0.55093 0.00000
|
|
112 9D-2 0.00000 0.00000 -1.03232 0.00000 1.16348
|
|
113 10F 0 0.00182 -0.01169 0.00000 0.01070 0.00000
|
|
114 10F+1 0.00000 0.00000 -0.00373 0.00000 -0.00010
|
|
115 10F-1 0.00782 0.03943 0.00000 -0.01494 0.00000
|
|
116 10F+2 0.00008 -0.01162 0.00000 0.00866 0.00000
|
|
117 10F-2 0.00000 0.00000 -0.00255 0.00000 0.01606
|
|
118 10F+3 0.00000 0.00000 0.02364 0.00000 0.00575
|
|
119 10F-3 0.01938 0.01832 0.00000 0.02199 0.00000
|
|
81 82 83 84 85
|
|
(B2)--V (A1)--V (B2)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 3.56678 3.65204 3.74366 5.25047 6.09523
|
|
1 1 Si 1S 0.00000 0.05185 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.12482 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.56045 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.76426 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 9.54509 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.49629 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -1.77969 0.00000
|
|
8 7PY -0.19054 0.00000 0.19517 0.00000 0.00000
|
|
9 7PZ 0.00000 0.15906 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -2.33087 0.00000
|
|
11 8PY 0.02607 0.00000 0.01383 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.01655 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 2.53985 0.00000
|
|
14 9PY 2.03052 0.00000 -2.03267 0.00000 0.00000
|
|
15 9PZ 0.00000 -1.73745 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -1.00511 0.00000
|
|
17 10PY 1.19118 0.00000 -3.24148 0.00000 0.00000
|
|
18 10PZ 0.00000 -2.66723 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.37759 0.00000
|
|
20 11PY 0.10383 0.00000 -0.29148 0.00000 0.00000
|
|
21 11PZ 0.00000 0.04635 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.11635 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.00739 0.00000
|
|
24 12D-1 -0.08300 0.00000 1.02806 0.00000 0.00000
|
|
25 12D+2 0.00000 -0.73399 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00301
|
|
27 13D 0 0.00000 -1.42117 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.33648 0.00000
|
|
29 13D-1 0.49928 0.00000 2.50005 0.00000 0.00000
|
|
30 13D+2 0.00000 -3.03888 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.03272
|
|
32 14D 0 0.00000 0.12162 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.09641 0.00000
|
|
34 14D-1 -0.94281 0.00000 0.27434 0.00000 0.00000
|
|
35 14D+2 0.00000 -0.28853 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.03496
|
|
37 15F 0 0.00000 0.31912 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.02279 0.00000
|
|
39 15F-1 -0.66999 0.00000 -0.92957 0.00000 0.00000
|
|
40 15F+2 0.00000 0.44045 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00175
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.20586 0.00000
|
|
43 15F-3 -0.05676 0.00000 -0.00587 0.00000 0.00000
|
|
44 16F 0 0.00000 0.62271 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.01985 0.00000
|
|
46 16F-1 -0.73751 0.00000 -1.00600 0.00000 0.00000
|
|
47 16F+2 0.00000 0.69852 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.00438
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.19359 0.00000
|
|
50 16F-3 -0.47402 0.00000 -0.12503 0.00000 0.00000
|
|
51 17G 0 0.00000 0.45662 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.05448 0.00000
|
|
53 17G-1 0.44883 0.00000 0.88466 0.00000 0.00000
|
|
54 17G+2 0.00000 0.67413 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 -0.06624
|
|
56 17G+3 0.00000 0.00000 0.00000 0.28710 0.00000
|
|
57 17G-3 -0.30893 0.00000 0.15004 0.00000 0.00000
|
|
58 17G+4 0.00000 0.35373 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.07962
|
|
60 2 H 1S -0.00569 -0.01799 0.01955 0.00000 0.00000
|
|
61 2S 0.68023 0.96809 -0.94916 0.00000 0.00000
|
|
62 3S -1.82723 -6.25999 4.48759 0.00000 0.00000
|
|
63 4S -0.34855 -0.46562 0.70869 0.00000 0.00000
|
|
64 5PX 0.00000 0.00000 0.00000 -0.01949 0.00661
|
|
65 5PY 0.02072 -0.01211 0.02044 0.00000 0.00000
|
|
66 5PZ 0.02042 0.06597 0.03900 0.00000 0.00000
|
|
67 6PX 0.00000 0.00000 0.00000 -0.12636 0.02576
|
|
68 6PY -0.18576 0.12828 -0.33876 0.00000 0.00000
|
|
69 6PZ -0.23346 -0.64622 -0.35165 0.00000 0.00000
|
|
70 7PX 0.00000 0.00000 0.00000 -0.26220 0.00394
|
|
71 7PY 0.83941 2.57899 -2.48989 0.00000 0.00000
|
|
72 7PZ -1.42070 -2.07957 0.38332 0.00000 0.00000
|
|
73 8D 0 0.03734 0.04002 0.06546 0.00000 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00722 -0.00809
|
|
75 8D-1 -0.11121 -0.10236 0.01140 0.00000 0.00000
|
|
76 8D+2 -0.01992 -0.05062 0.10121 0.00000 0.00000
|
|
77 8D-2 0.00000 0.00000 0.00000 -0.01475 0.01102
|
|
78 9D 0 -0.44488 -0.49694 -0.76291 0.00000 0.00000
|
|
79 9D+1 0.00000 0.00000 0.00000 -0.17904 0.00758
|
|
80 9D-1 1.18051 1.28970 -0.19710 0.00000 0.00000
|
|
81 9D+2 0.18732 0.62434 -1.10320 0.00000 0.00000
|
|
82 9D-2 0.00000 0.00000 0.00000 0.29654 -0.01685
|
|
83 10F 0 -0.02419 0.00422 -0.01306 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 -0.00731 0.42504
|
|
85 10F-1 -0.01034 0.00809 -0.02235 0.00000 0.00000
|
|
86 10F+2 -0.02842 -0.00107 0.02519 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 -0.11188 0.47288
|
|
88 10F+3 0.00000 0.00000 0.00000 -0.09480 -0.31349
|
|
89 10F-3 0.01254 0.01662 -0.01984 0.00000 0.00000
|
|
90 3 H 1S 0.00569 -0.01799 -0.01955 0.00000 0.00000
|
|
91 2S -0.68023 0.96809 0.94916 0.00000 0.00000
|
|
92 3S 1.82723 -6.25999 -4.48759 0.00000 0.00000
|
|
93 4S 0.34855 -0.46562 -0.70869 0.00000 0.00000
|
|
94 5PX 0.00000 0.00000 0.00000 -0.01949 -0.00661
|
|
95 5PY 0.02072 0.01211 0.02044 0.00000 0.00000
|
|
96 5PZ -0.02042 0.06597 -0.03900 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 -0.12636 -0.02576
|
|
98 6PY -0.18576 -0.12828 -0.33876 0.00000 0.00000
|
|
99 6PZ 0.23346 -0.64622 0.35165 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 -0.26220 -0.00394
|
|
101 7PY 0.83941 -2.57899 -2.48989 0.00000 0.00000
|
|
102 7PZ 1.42070 -2.07957 -0.38332 0.00000 0.00000
|
|
103 8D 0 -0.03734 0.04002 -0.06546 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00722 0.00809
|
|
105 8D-1 -0.11121 0.10236 0.01140 0.00000 0.00000
|
|
106 8D+2 0.01992 -0.05062 -0.10121 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.01475 0.01102
|
|
108 9D 0 0.44488 -0.49694 0.76291 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 -0.17904 -0.00758
|
|
110 9D-1 1.18051 -1.28970 -0.19710 0.00000 0.00000
|
|
111 9D+2 -0.18732 0.62434 1.10320 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 -0.29654 -0.01685
|
|
113 10F 0 0.02419 0.00422 0.01306 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 -0.00731 -0.42504
|
|
115 10F-1 -0.01034 -0.00809 -0.02235 0.00000 0.00000
|
|
116 10F+2 0.02842 -0.00107 -0.02519 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.11188 0.47288
|
|
118 10F+3 0.00000 0.00000 0.00000 -0.09480 0.31349
|
|
119 10F-3 0.01254 -0.01662 -0.01984 0.00000 0.00000
|
|
86 87 88 89 90
|
|
(B2)--V (B1)--V (A1)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 6.10013 6.13436 6.13671 6.17706 6.27886
|
|
1 1 Si 1S 0.00000 0.00000 -0.01211 -0.01851 0.00000
|
|
2 2S 0.00000 0.00000 -0.32938 -0.42681 0.00000
|
|
3 3S 0.00000 0.00000 -0.26605 -0.38274 0.00000
|
|
4 4S 0.00000 0.00000 -2.16547 -2.86816 0.00000
|
|
5 5S 0.00000 0.00000 7.53034 9.43668 0.00000
|
|
6 6S 0.00000 0.00000 0.72515 0.73147 0.00000
|
|
7 7PX 0.00000 -0.01551 0.00000 0.00000 -0.08764
|
|
8 7PY 0.07840 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 1.06602 1.35338 0.00000
|
|
10 8PX 0.00000 -0.02273 0.00000 0.00000 -0.10242
|
|
11 8PY 0.07459 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 1.27270 1.62012 0.00000
|
|
13 9PX 0.00000 0.00635 0.00000 0.00000 0.14885
|
|
14 9PY -0.28863 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -2.07595 -2.57992 0.00000
|
|
16 10PX 0.00000 0.04434 0.00000 0.00000 -0.01349
|
|
17 10PY -0.60151 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -2.17014 -2.60895 0.00000
|
|
19 11PX 0.00000 -0.00720 0.00000 0.00000 0.01961
|
|
20 11PY -0.12247 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.14171 -0.14643 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.14311 -0.19853 0.00000
|
|
23 12D+1 0.00000 0.00963 0.00000 0.00000 0.04230
|
|
24 12D-1 0.24223 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.77987 -0.95957 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.27151 -0.42962 0.00000
|
|
28 13D+1 0.00000 -0.07029 0.00000 0.00000 -0.19676
|
|
29 13D-1 0.26814 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 -1.94811 -2.52661 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 -0.08047 -0.06821 0.00000
|
|
33 14D+1 0.00000 0.02733 0.00000 0.00000 0.02235
|
|
34 14D-1 0.01895 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.02530 0.09282 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.42728 0.61008 0.00000
|
|
38 15F+1 0.00000 -0.03885 0.00000 0.00000 -0.00218
|
|
39 15F-1 -0.13383 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.80938 0.99045 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 -0.03061 0.00000 0.00000 -0.03341
|
|
43 15F-3 0.05290 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.31477 0.43411 0.00000
|
|
45 16F+1 0.00000 0.03380 0.00000 0.00000 0.19078
|
|
46 16F-1 0.00031 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.51565 0.64616 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.04430 0.00000 0.00000 0.07003
|
|
50 16F-3 0.02487 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 -0.04979 -0.24389 0.00000
|
|
52 17G+1 0.00000 0.10318 0.00000 0.00000 -0.10080
|
|
53 17G-1 0.01831 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 -0.17844 -0.15991 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.09733 0.00000 0.00000 0.09882
|
|
57 17G-3 0.07886 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.12244 0.31383 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.02570 0.00000 -0.06104 -0.13116 0.00000
|
|
61 2S -0.08973 0.00000 0.28870 0.30405 0.00000
|
|
62 3S 0.64773 0.00000 -4.35139 -5.36452 0.00000
|
|
63 4S 0.21580 0.00000 -0.50008 -0.51848 0.00000
|
|
64 5PX 0.00000 -0.00790 0.00000 0.00000 -0.00797
|
|
65 5PY -0.02283 0.00000 0.03210 0.01998 0.00000
|
|
66 5PZ 0.00951 0.00000 -0.01734 -0.01613 0.00000
|
|
67 6PX 0.00000 -0.02789 0.00000 0.00000 -0.00536
|
|
68 6PY 0.02644 0.00000 0.28082 0.42823 0.00000
|
|
69 6PZ -0.01222 0.00000 -0.13630 -0.20996 0.00000
|
|
70 7PX 0.00000 -0.02498 0.00000 0.00000 -0.06466
|
|
71 7PY -0.33549 0.00000 1.66757 1.92813 0.00000
|
|
72 7PZ 0.09837 0.00000 -1.01312 -1.26590 0.00000
|
|
73 8D 0 -0.00473 0.00000 -0.01991 -0.02703 0.00000
|
|
74 8D+1 0.00000 0.00693 0.00000 0.00000 0.03044
|
|
75 8D-1 -0.01056 0.00000 0.02858 0.03560 0.00000
|
|
76 8D+2 -0.00847 0.00000 0.00406 -0.01627 0.00000
|
|
77 8D-2 0.00000 -0.00870 0.00000 0.00000 0.04026
|
|
78 9D 0 -0.02696 0.00000 0.06948 0.05962 0.00000
|
|
79 9D+1 0.00000 -0.01758 0.00000 0.00000 0.01982
|
|
80 9D-1 -0.04518 0.00000 0.34943 0.43971 0.00000
|
|
81 9D+2 -0.05618 0.00000 0.31540 0.35682 0.00000
|
|
82 9D-2 0.00000 0.02239 0.00000 0.00000 0.06663
|
|
83 10F 0 0.30393 0.00000 0.27572 -0.20076 0.00000
|
|
84 10F+1 0.00000 0.61794 0.00000 0.00000 0.35747
|
|
85 10F-1 0.22192 0.00000 0.46494 0.13426 0.00000
|
|
86 10F+2 -0.51046 0.00000 -0.22070 0.45627 0.00000
|
|
87 10F-2 0.00000 0.24641 0.00000 0.00000 -0.35728
|
|
88 10F+3 0.00000 -0.25247 0.00000 0.00000 0.51988
|
|
89 10F-3 -0.31591 0.00000 -0.22710 0.23308 0.00000
|
|
90 3 H 1S 0.02570 0.00000 -0.06104 -0.13116 0.00000
|
|
91 2S 0.08973 0.00000 0.28870 0.30405 0.00000
|
|
92 3S -0.64773 0.00000 -4.35139 -5.36452 0.00000
|
|
93 4S -0.21580 0.00000 -0.50008 -0.51848 0.00000
|
|
94 5PX 0.00000 -0.00790 0.00000 0.00000 -0.00797
|
|
95 5PY -0.02283 0.00000 -0.03210 -0.01998 0.00000
|
|
96 5PZ -0.00951 0.00000 -0.01734 -0.01613 0.00000
|
|
97 6PX 0.00000 -0.02789 0.00000 0.00000 -0.00536
|
|
98 6PY 0.02644 0.00000 -0.28082 -0.42823 0.00000
|
|
99 6PZ 0.01222 0.00000 -0.13630 -0.20996 0.00000
|
|
100 7PX 0.00000 -0.02498 0.00000 0.00000 -0.06466
|
|
101 7PY -0.33549 0.00000 -1.66757 -1.92813 0.00000
|
|
102 7PZ -0.09837 0.00000 -1.01312 -1.26590 0.00000
|
|
103 8D 0 0.00473 0.00000 -0.01991 -0.02703 0.00000
|
|
104 8D+1 0.00000 0.00693 0.00000 0.00000 0.03044
|
|
105 8D-1 -0.01056 0.00000 -0.02858 -0.03560 0.00000
|
|
106 8D+2 0.00847 0.00000 0.00406 -0.01627 0.00000
|
|
107 8D-2 0.00000 0.00870 0.00000 0.00000 -0.04026
|
|
108 9D 0 0.02696 0.00000 0.06948 0.05962 0.00000
|
|
109 9D+1 0.00000 -0.01758 0.00000 0.00000 0.01982
|
|
110 9D-1 -0.04518 0.00000 -0.34943 -0.43971 0.00000
|
|
111 9D+2 0.05618 0.00000 0.31540 0.35682 0.00000
|
|
112 9D-2 0.00000 -0.02239 0.00000 0.00000 -0.06663
|
|
113 10F 0 -0.30393 0.00000 0.27572 -0.20076 0.00000
|
|
114 10F+1 0.00000 0.61794 0.00000 0.00000 0.35747
|
|
115 10F-1 0.22192 0.00000 -0.46494 -0.13426 0.00000
|
|
116 10F+2 0.51046 0.00000 -0.22070 0.45627 0.00000
|
|
117 10F-2 0.00000 -0.24641 0.00000 0.00000 0.35728
|
|
118 10F+3 0.00000 -0.25247 0.00000 0.00000 0.51988
|
|
119 10F-3 -0.31591 0.00000 0.22710 -0.23308 0.00000
|
|
91 92 93 94 95
|
|
(B2)--V (A1)--V (A2)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 6.40327 6.41339 6.53718 6.61421 6.66550
|
|
1 1 Si 1S 0.00000 -0.00149 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.17291 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.07349 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.73434 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 3.34684 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.47844 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.08269 0.00000 0.00000 0.83085 0.00000
|
|
9 7PZ 0.00000 0.44298 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.09591 0.00000 0.00000 0.80544 0.00000
|
|
12 8PZ 0.00000 0.47645 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.16208 0.00000 0.00000 -2.68552 0.00000
|
|
15 9PZ 0.00000 -1.06999 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.28978 0.00000 0.00000 -4.05992 0.00000
|
|
18 10PZ 0.00000 -1.00599 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY -0.09504 0.00000 0.00000 -0.42922 0.00000
|
|
21 11PZ 0.00000 -0.10627 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.10074 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.12486 0.00000 0.00000 1.11788 0.00000
|
|
25 12D+2 0.00000 -0.36214 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00439 0.00000 0.06379
|
|
27 13D 0 0.00000 0.00931 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.13760 0.00000 0.00000 1.97722 0.00000
|
|
30 13D+2 0.00000 -0.94988 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.32750 0.00000 0.39505
|
|
32 14D 0 0.00000 0.04685 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.04722 0.00000 0.00000 0.40088 0.00000
|
|
35 14D+2 0.00000 0.00508 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.03910 0.00000 0.15927
|
|
37 15F 0 0.00000 0.20905 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.29973 0.00000 0.00000 -0.06409 0.00000
|
|
40 15F+2 0.00000 0.32864 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00128 0.00000 -0.05190
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 -0.13054 0.00000 0.00000 0.47940 0.00000
|
|
44 16F 0 0.00000 -0.02221 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.06277 0.00000 0.00000 -0.28217 0.00000
|
|
47 16F+2 0.00000 0.32394 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.09828 0.00000 -0.51626
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.17445 0.00000 0.00000 0.42625 0.00000
|
|
51 17G 0 0.00000 -0.00360 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.35014 0.00000 0.00000 -0.14964 0.00000
|
|
54 17G+2 0.00000 -0.12255 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.26640 0.00000 0.26897
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 -0.04266 0.00000 0.00000 -0.35203 0.00000
|
|
58 17G+4 0.00000 0.28709 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.34239 0.00000 -0.16015
|
|
60 2 H 1S 0.00558 -0.05593 0.00000 0.16883 0.00000
|
|
61 2S -0.02880 0.13977 0.00000 -0.50568 0.00000
|
|
62 3S -0.18923 -2.05745 0.00000 4.47684 0.00000
|
|
63 4S 0.07373 -0.29353 0.00000 0.89304 0.00000
|
|
64 5PX 0.00000 0.00000 0.05607 0.00000 -0.14289
|
|
65 5PY -0.00138 0.04885 0.00000 -0.18682 0.00000
|
|
66 5PZ 0.00608 -0.00760 0.00000 0.08130 0.00000
|
|
67 6PX 0.00000 0.00000 0.00001 0.00000 0.04703
|
|
68 6PY 0.00503 0.09965 0.00000 -0.15485 0.00000
|
|
69 6PZ -0.04987 -0.09773 0.00000 0.11665 0.00000
|
|
70 7PX 0.00000 0.00000 0.17130 0.00000 -0.37102
|
|
71 7PY -0.02100 0.87022 0.00000 -1.88701 0.00000
|
|
72 7PZ -0.24361 -0.44295 0.00000 1.12343 0.00000
|
|
73 8D 0 0.05295 0.01211 0.00000 -0.02667 0.00000
|
|
74 8D+1 0.00000 0.00000 0.10105 0.00000 -0.03286
|
|
75 8D-1 0.01485 -0.01284 0.00000 -0.08448 0.00000
|
|
76 8D+2 -0.01284 0.09300 0.00000 -0.10405 0.00000
|
|
77 8D-2 0.00000 0.00000 -0.00830 0.00000 0.13594
|
|
78 9D 0 0.01674 0.02279 0.00000 -0.08094 0.00000
|
|
79 9D+1 0.00000 0.00000 0.19233 0.00000 -0.09866
|
|
80 9D-1 0.09201 0.14106 0.00000 -0.49309 0.00000
|
|
81 9D+2 -0.06244 0.24505 0.00000 -0.45249 0.00000
|
|
82 9D-2 0.00000 0.00000 -0.05770 0.00000 0.29042
|
|
83 10F 0 0.58481 -0.29511 0.00000 -0.27129 0.00000
|
|
84 10F+1 0.00000 0.00000 0.57632 0.00000 0.15868
|
|
85 10F-1 -0.26522 -0.13362 0.00000 0.04220 0.00000
|
|
86 10F+2 0.01033 0.14756 0.00000 -0.43675 0.00000
|
|
87 10F-2 0.00000 0.00000 -0.47122 0.00000 0.29554
|
|
88 10F+3 0.00000 0.00000 0.07822 0.00000 0.66796
|
|
89 10F-3 0.36288 -0.63334 0.00000 0.49060 0.00000
|
|
90 3 H 1S -0.00558 -0.05593 0.00000 -0.16883 0.00000
|
|
91 2S 0.02880 0.13977 0.00000 0.50568 0.00000
|
|
92 3S 0.18923 -2.05745 0.00000 -4.47684 0.00000
|
|
93 4S -0.07373 -0.29353 0.00000 -0.89304 0.00000
|
|
94 5PX 0.00000 0.00000 -0.05607 0.00000 0.14289
|
|
95 5PY -0.00138 -0.04885 0.00000 -0.18682 0.00000
|
|
96 5PZ -0.00608 -0.00760 0.00000 -0.08130 0.00000
|
|
97 6PX 0.00000 0.00000 -0.00001 0.00000 -0.04703
|
|
98 6PY 0.00503 -0.09965 0.00000 -0.15485 0.00000
|
|
99 6PZ 0.04987 -0.09773 0.00000 -0.11665 0.00000
|
|
100 7PX 0.00000 0.00000 -0.17130 0.00000 0.37102
|
|
101 7PY -0.02100 -0.87022 0.00000 -1.88701 0.00000
|
|
102 7PZ 0.24361 -0.44295 0.00000 -1.12343 0.00000
|
|
103 8D 0 -0.05295 0.01211 0.00000 0.02667 0.00000
|
|
104 8D+1 0.00000 0.00000 -0.10105 0.00000 0.03286
|
|
105 8D-1 0.01485 0.01284 0.00000 -0.08448 0.00000
|
|
106 8D+2 0.01284 0.09300 0.00000 0.10405 0.00000
|
|
107 8D-2 0.00000 0.00000 -0.00830 0.00000 0.13594
|
|
108 9D 0 -0.01674 0.02279 0.00000 0.08094 0.00000
|
|
109 9D+1 0.00000 0.00000 -0.19233 0.00000 0.09866
|
|
110 9D-1 0.09201 -0.14106 0.00000 -0.49309 0.00000
|
|
111 9D+2 0.06244 0.24505 0.00000 0.45249 0.00000
|
|
112 9D-2 0.00000 0.00000 -0.05770 0.00000 0.29042
|
|
113 10F 0 -0.58481 -0.29511 0.00000 0.27129 0.00000
|
|
114 10F+1 0.00000 0.00000 -0.57632 0.00000 -0.15868
|
|
115 10F-1 -0.26522 0.13362 0.00000 0.04220 0.00000
|
|
116 10F+2 -0.01033 0.14756 0.00000 0.43675 0.00000
|
|
117 10F-2 0.00000 0.00000 -0.47122 0.00000 0.29554
|
|
118 10F+3 0.00000 0.00000 -0.07822 0.00000 -0.66796
|
|
119 10F-3 0.36288 0.63334 0.00000 0.49060 0.00000
|
|
96 97 98 99 100
|
|
(A1)--V (B1)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 6.70449 6.80012 6.82106 6.89922 7.60568
|
|
1 1 Si 1S 0.00845 0.00000 -0.03912 0.00000 0.00000
|
|
2 2S -0.15373 0.00000 -0.40228 0.00000 0.00000
|
|
3 3S 0.07624 0.00000 -0.62934 0.00000 0.00000
|
|
4 4S 0.81324 0.00000 -3.12256 0.00000 0.00000
|
|
5 5S 0.00376 0.00000 7.60625 0.00000 0.00000
|
|
6 6S 0.36442 0.00000 0.24350 0.00000 0.00000
|
|
7 7PX 0.00000 -0.63841 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.22372 1.44530
|
|
9 7PZ 0.03766 0.00000 1.47125 0.00000 0.00000
|
|
10 8PX 0.00000 -0.73428 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.32627 1.69008
|
|
12 8PZ -0.04408 0.00000 1.76686 0.00000 0.00000
|
|
13 9PX 0.00000 1.11019 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -0.19496 -2.88475
|
|
15 9PZ -0.50616 0.00000 -2.45530 0.00000 0.00000
|
|
16 10PX 0.00000 -0.07334 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -0.72685 -5.33353
|
|
18 10PZ -0.30431 0.00000 -2.02024 0.00000 0.00000
|
|
19 11PX 0.00000 0.13157 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.01808 -0.32597
|
|
21 11PZ -0.07897 0.00000 -0.13469 0.00000 0.00000
|
|
22 12D 0 0.08024 0.00000 -0.06806 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.04501 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.22236 1.45515
|
|
25 12D+2 -0.06299 0.00000 -0.66031 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.34037 0.00000 0.04376 0.00000 0.00000
|
|
28 13D+1 0.00000 -0.37047 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.87475 2.72327
|
|
30 13D+2 0.36250 0.00000 -1.77018 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.04231 0.00000 0.13708 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.07434 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.14339 -0.35770
|
|
35 14D+2 -0.37818 0.00000 0.42586 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.08464 0.00000 0.52650 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00903 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.23201 -0.32063
|
|
40 15F+2 -0.06850 0.00000 0.91432 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 -0.10973 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.07628 0.68396
|
|
44 16F 0 0.18457 0.00000 0.16475 0.00000 0.00000
|
|
45 16F+1 0.00000 0.03991 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.68607 -0.01046
|
|
47 16F+2 0.30172 0.00000 0.44218 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 -0.58961 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 -0.22397 0.24925
|
|
51 17G 0 -0.28164 0.00000 -0.34777 0.00000 0.00000
|
|
52 17G+1 0.00000 0.11199 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.41299 -0.11589
|
|
54 17G+2 -0.32511 0.00000 -0.44928 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.44540 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 -0.00158 -0.19278
|
|
58 17G+4 -0.21922 0.00000 -0.02729 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.14802 0.00000 -0.15143 -0.04401 0.94024
|
|
61 2S 0.23030 0.00000 0.19169 -0.05071 -1.61264
|
|
62 3S -0.46526 0.00000 -3.94241 0.84760 6.10987
|
|
63 4S -0.16975 0.00000 -0.25239 0.08028 0.66117
|
|
64 5PX 0.00000 -0.23099 0.00000 0.00000 0.00000
|
|
65 5PY 0.13813 0.00000 0.01853 -0.15474 0.09399
|
|
66 5PZ 0.03234 0.00000 0.16001 -0.25048 0.07068
|
|
67 6PX 0.00000 0.05716 0.00000 0.00000 0.00000
|
|
68 6PY 0.02046 0.00000 0.34711 0.04146 -0.32399
|
|
69 6PZ 0.02176 0.00000 -0.22920 0.09867 0.08182
|
|
70 7PX 0.00000 -0.49936 0.00000 0.00000 0.00000
|
|
71 7PY 0.50872 0.00000 1.45322 -0.56527 -1.98812
|
|
72 7PZ 0.10823 0.00000 -0.45880 -0.27830 1.16330
|
|
73 8D 0 0.08885 0.00000 0.10595 -0.09557 0.00635
|
|
74 8D+1 0.00000 -0.09118 0.00000 0.00000 0.00000
|
|
75 8D-1 0.06059 0.00000 -0.08055 0.11774 -0.10704
|
|
76 8D+2 0.05628 0.00000 -0.01395 -0.06162 -0.04012
|
|
77 8D-2 0.00000 0.13769 0.00000 0.00000 0.00000
|
|
78 9D 0 0.27790 0.00000 0.29549 -0.26938 -0.02678
|
|
79 9D+1 0.00000 -0.22087 0.00000 0.00000 0.00000
|
|
80 9D-1 0.10013 0.00000 0.07967 0.21606 -0.29277
|
|
81 9D+2 0.22544 0.00000 0.26313 -0.22267 -0.23949
|
|
82 9D-2 0.00000 0.35643 0.00000 0.00000 0.00000
|
|
83 10F 0 0.58327 0.00000 0.06100 0.15915 0.09455
|
|
84 10F+1 0.00000 -0.05704 0.00000 0.00000 0.00000
|
|
85 10F-1 -0.21594 0.00000 -0.48978 0.63044 -0.01941
|
|
86 10F+2 0.39812 0.00000 -0.31991 0.25287 0.12613
|
|
87 10F-2 0.00000 0.58120 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.43424 0.00000 0.00000 0.00000
|
|
89 10F-3 -0.13287 0.00000 0.07906 0.21240 -0.14706
|
|
90 3 H 1S -0.14802 0.00000 -0.15143 0.04401 -0.94024
|
|
91 2S 0.23030 0.00000 0.19169 0.05071 1.61264
|
|
92 3S -0.46526 0.00000 -3.94241 -0.84760 -6.10987
|
|
93 4S -0.16975 0.00000 -0.25239 -0.08028 -0.66117
|
|
94 5PX 0.00000 -0.23099 0.00000 0.00000 0.00000
|
|
95 5PY -0.13813 0.00000 -0.01853 -0.15474 0.09399
|
|
96 5PZ 0.03234 0.00000 0.16001 0.25048 -0.07068
|
|
97 6PX 0.00000 0.05716 0.00000 0.00000 0.00000
|
|
98 6PY -0.02046 0.00000 -0.34711 0.04146 -0.32399
|
|
99 6PZ 0.02176 0.00000 -0.22920 -0.09867 -0.08182
|
|
100 7PX 0.00000 -0.49936 0.00000 0.00000 0.00000
|
|
101 7PY -0.50872 0.00000 -1.45322 -0.56527 -1.98812
|
|
102 7PZ 0.10823 0.00000 -0.45880 0.27830 -1.16330
|
|
103 8D 0 0.08885 0.00000 0.10595 0.09557 -0.00635
|
|
104 8D+1 0.00000 -0.09118 0.00000 0.00000 0.00000
|
|
105 8D-1 -0.06059 0.00000 0.08055 0.11774 -0.10704
|
|
106 8D+2 0.05628 0.00000 -0.01395 0.06162 0.04012
|
|
107 8D-2 0.00000 -0.13769 0.00000 0.00000 0.00000
|
|
108 9D 0 0.27790 0.00000 0.29549 0.26938 0.02678
|
|
109 9D+1 0.00000 -0.22087 0.00000 0.00000 0.00000
|
|
110 9D-1 -0.10013 0.00000 -0.07967 0.21606 -0.29277
|
|
111 9D+2 0.22544 0.00000 0.26313 0.22267 0.23949
|
|
112 9D-2 0.00000 -0.35643 0.00000 0.00000 0.00000
|
|
113 10F 0 0.58327 0.00000 0.06100 -0.15915 -0.09455
|
|
114 10F+1 0.00000 -0.05704 0.00000 0.00000 0.00000
|
|
115 10F-1 0.21594 0.00000 0.48978 0.63044 -0.01941
|
|
116 10F+2 0.39812 0.00000 -0.31991 -0.25287 -0.12613
|
|
117 10F-2 0.00000 -0.58120 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.43424 0.00000 0.00000 0.00000
|
|
119 10F-3 0.13287 0.00000 -0.07906 0.21240 -0.14706
|
|
101 102 103 104 105
|
|
(A1)--V (B2)--V (A2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 7.76131 8.00847 8.14570 8.17141 8.18521
|
|
1 1 Si 1S 0.05684 0.00000 0.00000 -0.02048 0.00000
|
|
2 2S 0.64033 0.00000 0.00000 -0.23742 0.00000
|
|
3 3S 0.88716 0.00000 0.00000 -0.31473 0.00000
|
|
4 4S 0.62592 0.00000 0.00000 -0.34875 0.00000
|
|
5 5S -0.11146 0.00000 0.00000 0.57942 0.00000
|
|
6 6S 0.16540 0.00000 0.00000 0.14177 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.27984
|
|
8 7PY 0.00000 -1.04146 0.00000 0.00000 0.00000
|
|
9 7PZ -0.21726 0.00000 0.00000 0.23405 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.31928
|
|
11 8PY 0.00000 -1.25267 0.00000 0.00000 0.00000
|
|
12 8PZ -0.25636 0.00000 0.00000 0.26492 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.46052
|
|
14 9PY 0.00000 1.88434 0.00000 0.00000 0.00000
|
|
15 9PZ 0.29701 0.00000 0.00000 -0.40833 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.24427
|
|
17 10PY 0.00000 2.02516 0.00000 0.00000 0.00000
|
|
18 10PZ -0.27874 0.00000 0.00000 0.03120 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.02308
|
|
20 11PY 0.00000 0.27269 0.00000 0.00000 0.00000
|
|
21 11PZ 0.05885 0.00000 0.00000 -0.01730 0.00000
|
|
22 12D 0 -0.07268 0.00000 0.00000 -0.22708 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.15227
|
|
24 12D-1 0.00000 -0.30309 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.19632 0.00000 0.00000 -0.22958 0.00000
|
|
26 12D-2 0.00000 0.00000 0.28470 0.00000 0.00000
|
|
27 13D 0 -0.05684 0.00000 0.00000 0.22157 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.20627
|
|
29 13D-1 0.00000 -1.50734 0.00000 0.00000 0.00000
|
|
30 13D+2 0.09604 0.00000 0.00000 -0.01774 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.24970 0.00000 0.00000
|
|
32 14D 0 -0.00505 0.00000 0.00000 -0.03397 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.01745
|
|
34 14D-1 0.00000 0.29093 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.04053 0.00000 0.00000 -0.01760 0.00000
|
|
36 14D-2 0.00000 0.00000 0.01884 0.00000 0.00000
|
|
37 15F 0 -0.00859 0.00000 0.00000 0.04576 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00386
|
|
39 15F-1 0.00000 0.00559 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.04674 0.00000 0.00000 0.09051 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.11354 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.07127
|
|
43 15F-3 0.00000 -0.29972 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.10177 0.00000 0.00000 -0.01913 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.03171
|
|
46 16F-1 0.00000 0.14302 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.18698 0.00000 0.00000 0.10222 0.00000
|
|
48 16F-2 0.00000 0.00000 0.25877 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.31424
|
|
50 16F-3 0.00000 -0.18067 0.00000 0.00000 0.00000
|
|
51 17G 0 0.13456 0.00000 0.00000 -0.14660 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 -0.05934
|
|
53 17G-1 0.00000 0.12042 0.00000 0.00000 0.00000
|
|
54 17G+2 0.15810 0.00000 0.00000 -0.23494 0.00000
|
|
55 17G-2 0.00000 0.00000 -0.07258 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.28055
|
|
57 17G-3 0.00000 0.23356 0.00000 0.00000 0.00000
|
|
58 17G+4 -0.09699 0.00000 0.00000 -0.03482 0.00000
|
|
59 17G-4 0.00000 0.00000 0.16655 0.00000 0.00000
|
|
60 2 H 1S -1.00267 0.39167 0.00000 0.08119 0.00000
|
|
61 2S 1.60426 -0.57937 0.00000 -0.17191 0.00000
|
|
62 3S -1.25484 -1.67518 0.00000 -0.18939 0.00000
|
|
63 4S 0.24769 -0.72243 0.00000 -0.11234 0.00000
|
|
64 5PX 0.00000 0.00000 -1.19441 0.00000 -1.17572
|
|
65 5PY -0.44591 0.38856 0.00000 -0.51722 0.00000
|
|
66 5PZ 0.04708 -0.86772 0.00000 -0.94833 0.00000
|
|
67 6PX 0.00000 0.00000 1.28127 0.00000 1.29195
|
|
68 6PY 0.24954 -0.15699 0.00000 0.63379 0.00000
|
|
69 6PZ 0.02251 0.72944 0.00000 1.00726 0.00000
|
|
70 7PX 0.00000 0.00000 -0.54158 0.00000 -0.46277
|
|
71 7PY 0.01734 1.01076 0.00000 -0.16970 0.00000
|
|
72 7PZ -0.18096 -0.92080 0.00000 -0.45078 0.00000
|
|
73 8D 0 -0.00677 -0.05951 0.00000 0.31829 0.00000
|
|
74 8D+1 0.00000 0.00000 0.06527 0.00000 0.11642
|
|
75 8D-1 0.14610 -0.15292 0.00000 0.03895 0.00000
|
|
76 8D+2 0.18195 -0.06635 0.00000 -0.21448 0.00000
|
|
77 8D-2 0.00000 0.00000 -0.10916 0.00000 -0.13635
|
|
78 9D 0 -0.05297 0.04730 0.00000 -0.04452 0.00000
|
|
79 9D+1 0.00000 0.00000 0.03183 0.00000 0.03253
|
|
80 9D-1 -0.03484 0.23439 0.00000 -0.03865 0.00000
|
|
81 9D+2 -0.09745 0.16784 0.00000 0.17570 0.00000
|
|
82 9D-2 0.00000 0.00000 -0.04979 0.00000 -0.08817
|
|
83 10F 0 -0.03607 -0.04918 0.00000 0.04376 0.00000
|
|
84 10F+1 0.00000 0.00000 0.02021 0.00000 -0.00182
|
|
85 10F-1 0.04669 -0.01803 0.00000 -0.07506 0.00000
|
|
86 10F+2 -0.05059 -0.10816 0.00000 0.01103 0.00000
|
|
87 10F-2 0.00000 0.00000 -0.06785 0.00000 -0.13355
|
|
88 10F+3 0.00000 0.00000 -0.10058 0.00000 -0.10112
|
|
89 10F-3 0.02602 0.06688 0.00000 -0.04254 0.00000
|
|
90 3 H 1S -1.00267 -0.39167 0.00000 0.08119 0.00000
|
|
91 2S 1.60426 0.57937 0.00000 -0.17191 0.00000
|
|
92 3S -1.25484 1.67518 0.00000 -0.18939 0.00000
|
|
93 4S 0.24769 0.72243 0.00000 -0.11234 0.00000
|
|
94 5PX 0.00000 0.00000 1.19441 0.00000 -1.17572
|
|
95 5PY 0.44591 0.38856 0.00000 0.51722 0.00000
|
|
96 5PZ 0.04708 0.86772 0.00000 -0.94833 0.00000
|
|
97 6PX 0.00000 0.00000 -1.28127 0.00000 1.29195
|
|
98 6PY -0.24954 -0.15699 0.00000 -0.63379 0.00000
|
|
99 6PZ 0.02251 -0.72944 0.00000 1.00726 0.00000
|
|
100 7PX 0.00000 0.00000 0.54158 0.00000 -0.46277
|
|
101 7PY -0.01734 1.01076 0.00000 0.16970 0.00000
|
|
102 7PZ -0.18096 0.92080 0.00000 -0.45078 0.00000
|
|
103 8D 0 -0.00677 0.05951 0.00000 0.31829 0.00000
|
|
104 8D+1 0.00000 0.00000 -0.06527 0.00000 0.11642
|
|
105 8D-1 -0.14610 -0.15292 0.00000 -0.03895 0.00000
|
|
106 8D+2 0.18195 0.06635 0.00000 -0.21448 0.00000
|
|
107 8D-2 0.00000 0.00000 -0.10916 0.00000 0.13635
|
|
108 9D 0 -0.05297 -0.04730 0.00000 -0.04452 0.00000
|
|
109 9D+1 0.00000 0.00000 -0.03183 0.00000 0.03253
|
|
110 9D-1 0.03484 0.23439 0.00000 0.03865 0.00000
|
|
111 9D+2 -0.09745 -0.16784 0.00000 0.17570 0.00000
|
|
112 9D-2 0.00000 0.00000 -0.04979 0.00000 0.08817
|
|
113 10F 0 -0.03607 0.04918 0.00000 0.04376 0.00000
|
|
114 10F+1 0.00000 0.00000 -0.02021 0.00000 -0.00182
|
|
115 10F-1 -0.04669 -0.01803 0.00000 0.07506 0.00000
|
|
116 10F+2 -0.05059 0.10816 0.00000 0.01103 0.00000
|
|
117 10F-2 0.00000 0.00000 -0.06785 0.00000 0.13355
|
|
118 10F+3 0.00000 0.00000 0.10058 0.00000 -0.10112
|
|
119 10F-3 -0.02602 0.06688 0.00000 0.04254 0.00000
|
|
106 107 108 109 110
|
|
(B2)--V (A1)--V (A2)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 8.24115 8.31816 8.35696 8.36838 8.38729
|
|
1 1 Si 1S 0.00000 -0.13366 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -1.56236 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -2.07461 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -2.10912 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 2.78330 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -1.18631 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00158 0.00000
|
|
8 7PY -0.38909 0.00000 0.00000 0.00000 0.21100
|
|
9 7PZ 0.00000 0.16923 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00089 0.00000
|
|
11 8PY -0.46759 0.00000 0.00000 0.00000 0.25076
|
|
12 8PZ 0.00000 0.14528 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.01349 0.00000
|
|
14 9PY 0.70017 0.00000 0.00000 0.00000 -0.40301
|
|
15 9PZ 0.00000 -0.42590 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.02809 0.00000
|
|
17 10PY 0.87728 0.00000 0.00000 0.00000 -0.14492
|
|
18 10PZ 0.00000 -0.35877 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.00059 0.00000
|
|
20 11PY 0.20465 0.00000 0.00000 0.00000 -0.10990
|
|
21 11PZ 0.00000 0.20585 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.02984 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.02497 0.00000
|
|
24 12D-1 -0.37468 0.00000 0.00000 0.00000 0.18408
|
|
25 12D+2 0.00000 0.00170 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.01277 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.10518 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.07608 0.00000
|
|
29 13D-1 -0.38605 0.00000 0.00000 0.00000 0.05528
|
|
30 13D+2 0.00000 -0.63181 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.06312 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.00994 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.01711 0.00000
|
|
34 14D-1 0.10102 0.00000 0.00000 0.00000 -0.03542
|
|
35 14D+2 0.00000 -0.06906 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.00910 0.00000 0.00000
|
|
37 15F 0 0.00000 0.11665 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.12844 0.00000
|
|
39 15F-1 0.13832 0.00000 0.00000 0.00000 -0.05956
|
|
40 15F+2 0.00000 0.25352 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.12879 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.12887 0.00000
|
|
43 15F-3 -0.17579 0.00000 0.00000 0.00000 -0.12412
|
|
44 16F 0 0.00000 0.16822 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.01873 0.00000
|
|
46 16F-1 -0.27525 0.00000 0.00000 0.00000 0.29324
|
|
47 16F+2 0.00000 0.28143 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00996 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.01008 0.00000
|
|
50 16F-3 -0.16175 0.00000 0.00000 0.00000 0.10649
|
|
51 17G 0 0.00000 -0.03654 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.05372 0.00000
|
|
53 17G-1 0.18056 0.00000 0.00000 0.00000 -0.29532
|
|
54 17G+2 0.00000 -0.04703 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 -0.19817 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 -0.00869 0.00000
|
|
57 17G-3 0.12853 0.00000 0.00000 0.00000 0.00923
|
|
58 17G+4 0.00000 0.14028 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 -0.11262 0.00000 0.00000
|
|
60 2 H 1S 0.05825 0.24422 0.00000 0.00000 0.01105
|
|
61 2S -0.12770 -0.40275 0.00000 0.00000 0.01027
|
|
62 3S -0.76212 -0.83075 0.00000 0.00000 0.18768
|
|
63 4S -0.41921 0.56268 0.00000 0.00000 0.20357
|
|
64 5PX 0.00000 0.00000 0.01017 0.03003 0.00000
|
|
65 5PY 0.75162 -0.80175 0.00000 0.00000 -0.48752
|
|
66 5PZ 0.47068 0.64638 0.00000 0.00000 -0.40947
|
|
67 6PX 0.00000 0.00000 -0.01548 -0.03356 0.00000
|
|
68 6PY -0.71778 0.99163 0.00000 0.00000 0.52130
|
|
69 6PZ -0.58492 -0.78203 0.00000 0.00000 0.52176
|
|
70 7PX 0.00000 0.00000 0.04025 -0.01814 0.00000
|
|
71 7PY 0.63850 -0.15469 0.00000 0.00000 -0.33154
|
|
72 7PZ -0.00816 0.17071 0.00000 0.00000 -0.11163
|
|
73 8D 0 0.11431 0.07580 0.00000 0.00000 0.58797
|
|
74 8D+1 0.00000 0.00000 0.77826 0.73874 0.00000
|
|
75 8D-1 0.23976 0.11592 0.00000 0.00000 0.28852
|
|
76 8D+2 -0.49692 -0.17875 0.00000 0.00000 -0.36239
|
|
77 8D-2 0.00000 0.00000 0.41702 0.49151 0.00000
|
|
78 9D 0 -0.14622 -0.04768 0.00000 0.00000 -0.25337
|
|
79 9D+1 0.00000 0.00000 -0.48315 -0.43457 0.00000
|
|
80 9D-1 0.00787 0.02269 0.00000 0.00000 -0.28905
|
|
81 9D+2 0.23838 0.16360 0.00000 0.00000 0.28224
|
|
82 9D-2 0.00000 0.00000 -0.25886 -0.28186 0.00000
|
|
83 10F 0 -0.02222 0.02434 0.00000 0.00000 -0.06037
|
|
84 10F+1 0.00000 0.00000 -0.10925 -0.03423 0.00000
|
|
85 10F-1 0.13195 0.02880 0.00000 0.00000 -0.12326
|
|
86 10F+2 -0.00226 0.08120 0.00000 0.00000 -0.01404
|
|
87 10F-2 0.00000 0.00000 0.06454 0.03523 0.00000
|
|
88 10F+3 0.00000 0.00000 -0.06017 -0.04647 0.00000
|
|
89 10F-3 0.06336 -0.07091 0.00000 0.00000 -0.12814
|
|
90 3 H 1S -0.05825 0.24422 0.00000 0.00000 -0.01105
|
|
91 2S 0.12770 -0.40275 0.00000 0.00000 -0.01027
|
|
92 3S 0.76212 -0.83075 0.00000 0.00000 -0.18768
|
|
93 4S 0.41921 0.56268 0.00000 0.00000 -0.20357
|
|
94 5PX 0.00000 0.00000 -0.01017 0.03003 0.00000
|
|
95 5PY 0.75162 0.80175 0.00000 0.00000 -0.48752
|
|
96 5PZ -0.47068 0.64638 0.00000 0.00000 0.40947
|
|
97 6PX 0.00000 0.00000 0.01548 -0.03356 0.00000
|
|
98 6PY -0.71778 -0.99163 0.00000 0.00000 0.52130
|
|
99 6PZ 0.58492 -0.78203 0.00000 0.00000 -0.52176
|
|
100 7PX 0.00000 0.00000 -0.04025 -0.01814 0.00000
|
|
101 7PY 0.63850 0.15469 0.00000 0.00000 -0.33154
|
|
102 7PZ 0.00816 0.17071 0.00000 0.00000 0.11163
|
|
103 8D 0 -0.11431 0.07580 0.00000 0.00000 -0.58797
|
|
104 8D+1 0.00000 0.00000 -0.77826 0.73874 0.00000
|
|
105 8D-1 0.23976 -0.11592 0.00000 0.00000 0.28852
|
|
106 8D+2 0.49692 -0.17875 0.00000 0.00000 0.36239
|
|
107 8D-2 0.00000 0.00000 0.41702 -0.49151 0.00000
|
|
108 9D 0 0.14622 -0.04768 0.00000 0.00000 0.25337
|
|
109 9D+1 0.00000 0.00000 0.48315 -0.43457 0.00000
|
|
110 9D-1 0.00787 -0.02269 0.00000 0.00000 -0.28905
|
|
111 9D+2 -0.23838 0.16360 0.00000 0.00000 -0.28224
|
|
112 9D-2 0.00000 0.00000 -0.25886 0.28186 0.00000
|
|
113 10F 0 0.02222 0.02434 0.00000 0.00000 0.06037
|
|
114 10F+1 0.00000 0.00000 0.10925 -0.03423 0.00000
|
|
115 10F-1 0.13195 -0.02880 0.00000 0.00000 -0.12326
|
|
116 10F+2 0.00226 0.08120 0.00000 0.00000 0.01404
|
|
117 10F-2 0.00000 0.00000 0.06454 -0.03523 0.00000
|
|
118 10F+3 0.00000 0.00000 0.06017 -0.04647 0.00000
|
|
119 10F-3 0.06336 0.07091 0.00000 0.00000 -0.12814
|
|
111 112 113 114 115
|
|
(A1)--V (B1)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 8.48322 8.90284 8.91944 8.96049 8.96215
|
|
1 1 Si 1S -0.05832 0.00000 0.00000 0.00380 0.00000
|
|
2 2S -0.66801 0.00000 0.00000 0.03410 0.00000
|
|
3 3S -0.89367 0.00000 0.00000 0.06441 0.00000
|
|
4 4S -1.28731 0.00000 0.00000 0.33142 0.00000
|
|
5 5S 2.43293 0.00000 0.00000 -0.53056 0.00000
|
|
6 6S 0.04813 0.00000 0.00000 0.03623 0.00000
|
|
7 7PX 0.00000 -0.43571 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.14755
|
|
9 7PZ 0.28570 0.00000 0.00000 0.29719 0.00000
|
|
10 8PX 0.00000 -0.47426 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.14907
|
|
12 8PZ 0.30766 0.00000 0.00000 0.32151 0.00000
|
|
13 9PX 0.00000 0.78773 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.50599
|
|
15 9PZ -0.58207 0.00000 0.00000 -0.58805 0.00000
|
|
16 10PX 0.00000 0.52773 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.08995
|
|
18 10PZ -0.63785 0.00000 0.00000 -0.25725 0.00000
|
|
19 11PX 0.00000 -0.02510 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.02064
|
|
21 11PZ 0.01093 0.00000 0.00000 0.00406 0.00000
|
|
22 12D 0 -0.20190 0.00000 0.00000 0.10457 0.00000
|
|
23 12D+1 0.00000 -0.06205 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.21674
|
|
25 12D+2 -0.33447 0.00000 0.00000 0.11244 0.00000
|
|
26 12D-2 0.00000 0.00000 0.13755 0.00000 0.00000
|
|
27 13D 0 0.05415 0.00000 0.00000 0.95105 0.00000
|
|
28 13D+1 0.00000 -0.65279 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.83214
|
|
30 13D+2 -0.35976 0.00000 0.00000 0.70230 0.00000
|
|
31 13D-2 0.00000 0.00000 1.05848 0.00000 0.00000
|
|
32 14D 0 0.00460 0.00000 0.00000 -0.05142 0.00000
|
|
33 14D+1 0.00000 0.02810 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.12769
|
|
35 14D+2 -0.02059 0.00000 0.00000 -0.06657 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.05261 0.00000 0.00000
|
|
37 15F 0 0.36946 0.00000 0.00000 -0.15562 0.00000
|
|
38 15F+1 0.00000 0.03217 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.70905
|
|
40 15F+2 0.36859 0.00000 0.00000 -0.03323 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.41184 0.00000 0.00000
|
|
42 15F+3 0.00000 -0.40566 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.17560
|
|
44 16F 0 0.07612 0.00000 0.00000 -0.11289 0.00000
|
|
45 16F+1 0.00000 0.05106 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.67179
|
|
47 16F+2 0.18104 0.00000 0.00000 0.06171 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.43634 0.00000 0.00000
|
|
49 16F+3 0.00000 -0.49545 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.23610
|
|
51 17G 0 -0.25239 0.00000 0.00000 -0.19926 0.00000
|
|
52 17G+1 0.00000 0.09724 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.40773
|
|
54 17G+2 -0.24678 0.00000 0.00000 -0.33971 0.00000
|
|
55 17G-2 0.00000 0.00000 0.16243 0.00000 0.00000
|
|
56 17G+3 0.00000 0.45097 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 -0.04360
|
|
58 17G+4 -0.13226 0.00000 0.00000 -0.19806 0.00000
|
|
59 17G-4 0.00000 0.00000 -0.32071 0.00000 0.00000
|
|
60 2 H 1S 0.11440 0.00000 0.00000 -0.07004 -0.10128
|
|
61 2S -0.19622 0.00000 0.00000 0.11216 0.17534
|
|
62 3S -1.13882 0.00000 0.00000 0.23371 0.09548
|
|
63 4S -0.05717 0.00000 0.00000 -0.03736 -0.02075
|
|
64 5PX 0.00000 0.21099 0.16267 0.00000 0.00000
|
|
65 5PY -0.42607 0.00000 0.00000 0.03059 0.28631
|
|
66 5PZ -0.28223 0.00000 0.00000 -0.18900 0.14668
|
|
67 6PX 0.00000 -0.25958 -0.18098 0.00000 0.00000
|
|
68 6PY 0.61239 0.00000 0.00000 -0.05237 -0.36890
|
|
69 6PZ 0.32511 0.00000 0.00000 0.23051 -0.16100
|
|
70 7PX 0.00000 -0.69696 -0.72990 0.00000 0.00000
|
|
71 7PY 0.15862 0.00000 0.00000 0.35986 -0.29309
|
|
72 7PZ -0.32344 0.00000 0.00000 0.57744 -0.82921
|
|
73 8D 0 -0.52500 0.00000 0.00000 -0.67636 0.67236
|
|
74 8D+1 0.00000 0.50671 0.44189 0.00000 0.00000
|
|
75 8D-1 -0.45138 0.00000 0.00000 0.44869 -0.54089
|
|
76 8D+2 0.38889 0.00000 0.00000 -0.46644 0.27156
|
|
77 8D-2 0.00000 -0.76709 -0.82803 0.00000 0.00000
|
|
78 9D 0 0.47133 0.00000 0.00000 0.76857 -0.78931
|
|
79 9D+1 0.00000 -0.56330 -0.48669 0.00000 0.00000
|
|
80 9D-1 0.30627 0.00000 0.00000 -0.46964 0.65628
|
|
81 9D+2 -0.14834 0.00000 0.00000 0.48349 -0.38805
|
|
82 9D-2 0.00000 0.87673 0.89597 0.00000 0.00000
|
|
83 10F 0 0.14244 0.00000 0.00000 0.08125 0.02625
|
|
84 10F+1 0.00000 -0.01872 -0.01900 0.00000 0.00000
|
|
85 10F-1 -0.09191 0.00000 0.00000 -0.22920 0.31943
|
|
86 10F+2 0.04489 0.00000 0.00000 -0.03582 0.07960
|
|
87 10F-2 0.00000 0.22984 0.17961 0.00000 0.00000
|
|
88 10F+3 0.00000 0.21379 0.20675 0.00000 0.00000
|
|
89 10F-3 0.02215 0.00000 0.00000 -0.08989 0.12890
|
|
90 3 H 1S 0.11440 0.00000 0.00000 -0.07004 0.10128
|
|
91 2S -0.19622 0.00000 0.00000 0.11216 -0.17534
|
|
92 3S -1.13882 0.00000 0.00000 0.23371 -0.09548
|
|
93 4S -0.05717 0.00000 0.00000 -0.03736 0.02075
|
|
94 5PX 0.00000 0.21099 -0.16267 0.00000 0.00000
|
|
95 5PY 0.42607 0.00000 0.00000 -0.03059 0.28631
|
|
96 5PZ -0.28223 0.00000 0.00000 -0.18900 -0.14668
|
|
97 6PX 0.00000 -0.25958 0.18098 0.00000 0.00000
|
|
98 6PY -0.61239 0.00000 0.00000 0.05237 -0.36890
|
|
99 6PZ 0.32511 0.00000 0.00000 0.23051 0.16100
|
|
100 7PX 0.00000 -0.69696 0.72990 0.00000 0.00000
|
|
101 7PY -0.15862 0.00000 0.00000 -0.35986 -0.29309
|
|
102 7PZ -0.32344 0.00000 0.00000 0.57744 0.82921
|
|
103 8D 0 -0.52500 0.00000 0.00000 -0.67636 -0.67236
|
|
104 8D+1 0.00000 0.50671 -0.44189 0.00000 0.00000
|
|
105 8D-1 0.45138 0.00000 0.00000 -0.44869 -0.54089
|
|
106 8D+2 0.38889 0.00000 0.00000 -0.46644 -0.27156
|
|
107 8D-2 0.00000 0.76709 -0.82803 0.00000 0.00000
|
|
108 9D 0 0.47133 0.00000 0.00000 0.76857 0.78931
|
|
109 9D+1 0.00000 -0.56330 0.48669 0.00000 0.00000
|
|
110 9D-1 -0.30627 0.00000 0.00000 0.46964 0.65628
|
|
111 9D+2 -0.14834 0.00000 0.00000 0.48349 0.38805
|
|
112 9D-2 0.00000 -0.87673 0.89597 0.00000 0.00000
|
|
113 10F 0 0.14244 0.00000 0.00000 0.08125 -0.02625
|
|
114 10F+1 0.00000 -0.01872 0.01900 0.00000 0.00000
|
|
115 10F-1 0.09191 0.00000 0.00000 0.22920 0.31943
|
|
116 10F+2 0.04489 0.00000 0.00000 -0.03582 -0.07960
|
|
117 10F-2 0.00000 -0.22984 0.17961 0.00000 0.00000
|
|
118 10F+3 0.00000 0.21379 -0.20675 0.00000 0.00000
|
|
119 10F-3 -0.02215 0.00000 0.00000 0.08989 0.12890
|
|
116 117 118 119
|
|
(B2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 9.28750 9.29900 10.52773 12.07436
|
|
1 1 Si 1S 0.00000 0.01930 0.00000 0.40512
|
|
2 2S 0.00000 0.02198 0.00000 3.39281
|
|
3 3S 0.00000 0.34993 0.00000 5.76532
|
|
4 4S 0.00000 0.46685 0.00000 1.72329
|
|
5 5S 0.00000 3.71640 0.00000 10.53466
|
|
6 6S 0.00000 0.78192 0.00000 1.60186
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY -0.17178 0.00000 3.19221 0.00000
|
|
9 7PZ 0.00000 -0.10544 0.00000 1.57839
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY -0.28754 0.00000 3.37356 0.00000
|
|
12 8PZ 0.00000 -0.16236 0.00000 1.62780
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY -1.23695 0.00000 -7.56773 0.00000
|
|
15 9PZ 0.00000 -0.71624 0.00000 -4.06185
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY -2.12042 0.00000 -8.12236 0.00000
|
|
18 10PZ 0.00000 -1.35413 0.00000 -3.99620
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY -0.24469 0.00000 -0.20162 0.00000
|
|
21 11PZ 0.00000 -0.07511 0.00000 -0.06270
|
|
22 12D 0 0.00000 -0.03322 0.00000 -0.17270
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.64611 0.00000 1.63160 0.00000
|
|
25 12D+2 0.00000 -0.41257 0.00000 -1.01243
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.33275 0.00000 -0.49902
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.88187 0.00000 5.70993 0.00000
|
|
30 13D+2 0.00000 -0.83060 0.00000 -3.94888
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 -0.02295 0.00000 -0.05542
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.38930 0.00000 0.08398 0.00000
|
|
35 14D+2 0.00000 -0.23836 0.00000 -0.25570
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.05436 0.00000 0.68719
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.25897 0.00000 -0.31638 0.00000
|
|
40 15F+2 0.00000 0.11185 0.00000 1.17957
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.02413 0.00000 1.13707 0.00000
|
|
44 16F 0 0.00000 0.01294 0.00000 0.91478
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 -0.26630 0.00000 -0.15559 0.00000
|
|
47 16F+2 0.00000 -0.04374 0.00000 1.60278
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.10531 0.00000 1.30663 0.00000
|
|
51 17G 0 0.00000 0.23242 0.00000 -0.40076
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.32747 0.00000 -0.67538 0.00000
|
|
54 17G+2 0.00000 0.27973 0.00000 -0.47301
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.23656 0.00000 -0.92398 0.00000
|
|
58 17G+4 0.00000 -0.03986 0.00000 0.35136
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.42491 -0.48629 -0.55579 0.41324
|
|
61 2S -1.32056 1.39793 0.66642 -0.33880
|
|
62 3S 3.06895 -3.17584 9.02051 -7.70614
|
|
63 4S 0.55330 -0.49130 0.91579 -0.74723
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY 0.14618 0.12521 0.81049 -0.69916
|
|
66 5PZ 0.09430 0.10877 -0.59477 0.36696
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY 0.05588 -0.45289 -1.94689 1.68158
|
|
69 6PZ -0.30536 -0.03815 1.37277 -0.88222
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY -1.65236 1.68289 -3.22444 3.05496
|
|
72 7PZ 0.71202 -1.03289 1.99551 -1.72137
|
|
73 8D 0 0.21888 -0.01411 0.01096 -0.03963
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 0.64469 -0.68620 0.17316 -0.17752
|
|
76 8D+2 0.63929 -0.63445 0.13855 -0.14606
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 -0.34216 -0.08364 -0.02528 0.28452
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 -0.64770 0.81748 -1.25840 1.11390
|
|
81 9D+2 -0.80574 0.64294 -0.89199 1.01956
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 -0.08743 0.03049 -0.09659 0.17506
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.09523 0.11141 -0.17153 -0.01870
|
|
86 10F+2 -0.16640 0.11735 -0.17851 0.24594
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.17062 -0.09560 0.07091 -0.17265
|
|
90 3 H 1S -0.42491 -0.48629 0.55579 0.41324
|
|
91 2S 1.32056 1.39793 -0.66642 -0.33880
|
|
92 3S -3.06895 -3.17584 -9.02051 -7.70614
|
|
93 4S -0.55330 -0.49130 -0.91579 -0.74723
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.14618 -0.12521 0.81049 0.69916
|
|
96 5PZ -0.09430 0.10877 0.59477 0.36696
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.05588 0.45289 -1.94689 -1.68158
|
|
99 6PZ 0.30536 -0.03815 -1.37277 -0.88222
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY -1.65236 -1.68289 -3.22444 -3.05496
|
|
102 7PZ -0.71202 -1.03289 -1.99551 -1.72137
|
|
103 8D 0 -0.21888 -0.01411 -0.01096 -0.03963
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.64469 0.68620 0.17316 0.17752
|
|
106 8D+2 -0.63929 -0.63445 -0.13855 -0.14606
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.34216 -0.08364 0.02528 0.28452
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 -0.64770 -0.81748 -1.25840 -1.11390
|
|
111 9D+2 0.80574 0.64294 0.89199 1.01956
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.08743 0.03049 0.09659 0.17506
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.09523 -0.11141 -0.17153 0.01870
|
|
116 10F+2 0.16640 0.11735 0.17851 0.24594
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.17062 0.09560 0.07091 0.17265
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07625
|
|
2 2S -0.15315 0.29279
|
|
3 3S 0.15809 -0.31854 0.38761
|
|
4 4S 0.00539 -0.01413 0.06074 0.05137
|
|
5 5S 0.04016 -0.08463 0.20578 0.12769 0.35023
|
|
6 6S 0.01424 -0.03076 0.08152 0.05073 0.16059
|
|
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 -0.00341 0.00675 -0.01972 -0.00708 -0.05852
|
|
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 -0.00036 0.00058 -0.00167 -0.00043 -0.00514
|
|
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 0.00492 -0.01027 0.02808 0.01395 0.07467
|
|
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 0.00994 -0.02102 0.05667 0.03037 0.13756
|
|
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 0.00363 -0.00771 0.02008 0.01093 0.04573
|
|
22 12D 0 0.00054 -0.00115 0.00312 0.00168 0.00758
|
|
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 0.00133 -0.00281 0.00772 0.00426 0.01861
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00070 -0.00146 0.00380 0.00199 0.00907
|
|
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 0.00031 -0.00041 0.00185 0.00040 0.00949
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00007 -0.00015 0.00067 0.00035 0.00248
|
|
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 -0.00021 0.00043 -0.00054 -0.00081 0.00301
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00020 -0.00044 0.00098 0.00059 0.00147
|
|
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 0.00059 -0.00130 0.00313 0.00188 0.00550
|
|
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 0.00023 -0.00056 0.00128 0.00088 0.00148
|
|
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 0.00045 -0.00107 0.00247 0.00167 0.00312
|
|
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 -0.00007 0.00017 -0.00037 -0.00025 -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 -0.00005 0.00013 -0.00026 -0.00018 -0.00017
|
|
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 0.00008 -0.00021 0.00050 0.00033 0.00073
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00131 -0.00278 0.00684 0.00529 0.00700
|
|
61 2S 0.00333 -0.00697 0.01704 0.01328 0.01664
|
|
62 3S 0.00437 -0.00881 0.02303 0.01968 0.01934
|
|
63 4S -0.00033 0.00088 -0.00336 -0.00024 -0.01845
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY -0.00008 0.00019 -0.00043 -0.00029 -0.00049
|
|
66 5PZ 0.00007 -0.00015 0.00036 0.00023 0.00056
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY -0.00030 0.00053 -0.00159 -0.00129 -0.00232
|
|
69 6PZ 0.00028 -0.00053 0.00149 0.00106 0.00261
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY -0.00035 0.00055 -0.00184 -0.00174 -0.00203
|
|
72 7PZ 0.00046 -0.00087 0.00249 0.00180 0.00436
|
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00000 0.00001 -0.00007 -0.00007 -0.00013
|
|
76 8D+2 0.00000 0.00000 -0.00003 -0.00004 -0.00006
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00004 -0.00009 0.00018 0.00008 0.00033
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 -0.00008 0.00009 -0.00043 -0.00036 -0.00097
|
|
81 9D+2 -0.00003 0.00000 -0.00016 -0.00020 -0.00035
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00002 -0.00004 0.00003 0.00000 -0.00003
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 0.00000 -0.00002 -0.00002 -0.00007
|
|
86 10F+2 0.00003 -0.00005 0.00004 -0.00002 -0.00007
|
|
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 0.00004 -0.00003 0.00001 0.00002
|
|
90 3 H 1S 0.00131 -0.00278 0.00684 0.00529 0.00700
|
|
91 2S 0.00333 -0.00697 0.01704 0.01328 0.01664
|
|
92 3S 0.00437 -0.00881 0.02303 0.01968 0.01934
|
|
93 4S -0.00033 0.00088 -0.00336 -0.00024 -0.01845
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00008 -0.00019 0.00043 0.00029 0.00049
|
|
96 5PZ 0.00007 -0.00015 0.00036 0.00023 0.00056
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00030 -0.00053 0.00159 0.00129 0.00232
|
|
99 6PZ 0.00028 -0.00053 0.00149 0.00106 0.00261
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00035 -0.00055 0.00184 0.00174 0.00203
|
|
102 7PZ 0.00046 -0.00087 0.00249 0.00180 0.00436
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 -0.00001 0.00007 0.00007 0.00013
|
|
106 8D+2 0.00000 0.00000 -0.00003 -0.00004 -0.00006
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00004 -0.00009 0.00018 0.00008 0.00033
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00008 -0.00009 0.00043 0.00036 0.00097
|
|
111 9D+2 -0.00003 0.00000 -0.00016 -0.00020 -0.00035
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00002 -0.00004 0.00003 0.00000 -0.00003
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00002 0.00002 0.00007
|
|
116 10F+2 0.00003 -0.00005 0.00004 -0.00002 -0.00007
|
|
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 0.00002 -0.00004 0.00003 -0.00001 -0.00002
|
|
6 7 8 9 10
|
|
6 6S 0.09218
|
|
7 7PX 0.00000 1.18883
|
|
8 7PY 0.00000 0.00000 1.16719
|
|
9 7PZ -0.04981 0.00000 0.00000 1.17812
|
|
10 8PX 0.00000 0.16468 0.00000 0.00000 0.02301
|
|
11 8PY 0.00000 0.00000 0.16285 0.00000 0.00000
|
|
12 8PZ -0.00430 0.00000 0.00000 0.16427 0.00000
|
|
13 9PX 0.00000 -0.04385 0.00000 0.00000 -0.00206
|
|
14 9PY 0.00000 0.00000 -0.01450 0.00000 0.00000
|
|
15 9PZ 0.06492 0.00000 0.00000 -0.02991 0.00000
|
|
16 10PX 0.00000 -0.12511 0.00000 0.00000 -0.00990
|
|
17 10PY 0.00000 0.00000 -0.04038 0.00000 0.00000
|
|
18 10PZ 0.10865 0.00000 0.00000 -0.08198 0.00000
|
|
19 11PX 0.00000 -0.06380 0.00000 0.00000 -0.00493
|
|
20 11PY 0.00000 0.00000 -0.00617 0.00000 0.00000
|
|
21 11PZ 0.03416 0.00000 0.00000 -0.02379 0.00000
|
|
22 12D 0 0.00598 0.00000 0.00000 -0.00421 0.00000
|
|
23 12D+1 0.00000 -0.00915 0.00000 0.00000 -0.00070
|
|
24 12D-1 0.00000 0.00000 0.00452 0.00000 0.00000
|
|
25 12D+2 0.01438 0.00000 0.00000 -0.01006 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00718 0.00000 0.00000 -0.00535 0.00000
|
|
28 13D+1 0.00000 -0.00691 0.00000 0.00000 -0.00054
|
|
29 13D-1 0.00000 0.00000 0.00624 0.00000 0.00000
|
|
30 13D+2 0.01142 0.00000 0.00000 -0.00938 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00243 0.00000 0.00000 -0.00156 0.00000
|
|
33 14D+1 0.00000 -0.00186 0.00000 0.00000 -0.00012
|
|
34 14D-1 0.00000 0.00000 0.00763 0.00000 0.00000
|
|
35 14D+2 0.00576 0.00000 0.00000 -0.00676 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00053 0.00000 0.00000 -0.00045 0.00000
|
|
38 15F+1 0.00000 -0.00041 0.00000 0.00000 -0.00003
|
|
39 15F-1 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
40 15F+2 0.00280 0.00000 0.00000 -0.00182 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 -0.00251 0.00000 0.00000 -0.00020
|
|
43 15F-3 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
44 16F 0 -0.00011 0.00000 0.00000 0.00084 0.00000
|
|
45 16F+1 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.00024 0.00000 0.00000
|
|
47 16F+2 0.00021 0.00000 0.00000 0.00104 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 -0.00059 0.00000 0.00000 -0.00004
|
|
50 16F-3 0.00000 0.00000 0.00162 0.00000 0.00000
|
|
51 17G 0 -0.00001 0.00000 0.00000 -0.00013 0.00000
|
|
52 17G+1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 -0.00036 0.00000 0.00000
|
|
54 17G+2 0.00020 0.00000 0.00000 -0.00027 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 -0.00017 0.00000 0.00000 -0.00001
|
|
57 17G-3 0.00000 0.00000 -0.00037 0.00000 0.00000
|
|
58 17G+4 0.00018 0.00000 0.00000 0.00001 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.00299 0.00000 -0.00870 0.00697 0.00000
|
|
61 2S -0.00874 0.00000 -0.02271 0.01839 0.00000
|
|
62 3S -0.01959 0.00000 -0.04125 0.03671 0.00000
|
|
63 4S -0.02332 0.00000 -0.01913 0.02296 0.00000
|
|
64 5PX 0.00000 -0.00032 0.00000 0.00000 -0.00002
|
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|
|
84 10F+1 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 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
91 2S -0.00004 0.00000 0.00001 0.00000 0.00001
|
|
92 3S -0.00007 0.00000 0.00001 0.00000 0.00001
|
|
93 4S -0.00002 0.00000 0.00001 0.00000 0.00001
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
101 7PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
86 87 88 89 90
|
|
86 10F+2 0.00000
|
|
87 10F-2 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
90 3 H 1S 0.00000 0.00000 0.00000 0.00001 0.00491
|
|
91 2S 0.00001 0.00000 0.00000 0.00002 0.01290
|
|
92 3S 0.00001 0.00000 0.00000 0.00003 0.02236
|
|
93 4S 0.00001 0.00000 0.00000 0.00001 0.01035
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00073
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00039
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00167
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00077
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00004
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00010
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
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 0.00001
|
|
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
|
|
91 92 93 94 95
|
|
91 2S 0.03390
|
|
92 3S 0.05881 0.10232
|
|
93 4S 0.02736 0.04834 0.02513
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00050 0.00086 0.00038 0.00000 0.00001
|
|
96 5PZ 0.00026 0.00044 0.00017 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
98 6PY 0.00192 0.00329 0.00142 0.00000 0.00003
|
|
99 6PZ 0.00102 0.00172 0.00061 0.00000 0.00002
|
|
100 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
101 7PY 0.00438 0.00761 0.00356 0.00000 0.00006
|
|
102 7PZ 0.00200 0.00338 0.00126 0.00000 0.00003
|
|
103 8D 0 -0.00002 -0.00004 -0.00002 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00013 0.00022 0.00009 0.00000 0.00000
|
|
106 8D+2 -0.00010 -0.00017 -0.00008 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 -0.00006 -0.00012 -0.00009 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00014 0.00022 0.00002 0.00000 0.00000
|
|
111 9D+2 -0.00026 -0.00045 -0.00020 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00002 0.00004 0.00002 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 -0.00001 -0.00002 -0.00002 0.00000 0.00000
|
|
116 10F+2 0.00002 0.00004 0.00003 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 0.00001 0.00002 0.00001 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 5PZ 0.00000
|
|
97 6PX 0.00000 0.00004
|
|
98 6PY 0.00002 0.00000 0.00012
|
|
99 6PZ 0.00001 0.00000 0.00006 0.00005
|
|
100 7PX 0.00000 0.00010 0.00000 0.00000 0.00025
|
|
101 7PY 0.00003 0.00000 0.00025 0.00013 0.00000
|
|
102 7PZ 0.00002 0.00000 0.00012 0.00009 0.00000
|
|
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 0.00001 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
110 9D-1 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
111 9D+2 0.00000 0.00000 -0.00002 -0.00001 0.00000
|
|
112 9D-2 0.00000 0.00001 0.00000 0.00000 0.00003
|
|
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
|
|
101 102 103 104 105
|
|
101 7PY 0.00057
|
|
102 7PZ 0.00025 0.00017
|
|
103 8D 0 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00002 0.00001 0.00000 0.00000 0.00000
|
|
106 8D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00002 0.00002 0.00000 0.00000 0.00000
|
|
111 9D+2 -0.00003 -0.00002 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
106 107 108 109 110
|
|
106 8D+2 0.00000
|
|
107 8D-2 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
111 112 113 114 115
|
|
111 9D+2 0.00000
|
|
112 9D-2 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000
|
|
114 10F+1 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
|
|
116 117 118 119
|
|
116 10F+2 0.00000
|
|
117 10F-2 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07493
|
|
2 2S -0.15034 0.28680
|
|
3 3S 0.15075 -0.30291 0.34681
|
|
4 4S 0.00115 -0.00510 0.03718 0.03777
|
|
5 5S 0.02452 -0.05130 0.11878 0.07745 0.16472
|
|
6 6S 0.00368 -0.00825 0.02278 0.01681 0.03533
|
|
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 0.00347 -0.00791 0.01853 0.01501 0.02304
|
|
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 0.00024 -0.00068 0.00163 0.00148 0.00189
|
|
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 -0.00404 0.00880 -0.02170 -0.01480 -0.03148
|
|
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 -0.00455 0.00985 -0.02389 -0.01616 -0.03423
|
|
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 -0.00083 0.00179 -0.00472 -0.00338 -0.00714
|
|
22 12D 0 -0.00026 0.00055 -0.00132 -0.00088 -0.00188
|
|
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 -0.00057 0.00124 -0.00285 -0.00184 -0.00393
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00025 0.00058 -0.00153 -0.00109 -0.00230
|
|
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 -0.00141 0.00325 -0.00770 -0.00511 -0.01087
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00028 0.00059 -0.00126 -0.00077 -0.00165
|
|
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 -0.00115 0.00243 -0.00575 -0.00382 -0.00811
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00016 -0.00036 0.00077 0.00047 0.00101
|
|
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 0.00029 -0.00066 0.00147 0.00092 0.00198
|
|
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 0.00031 -0.00073 0.00172 0.00114 0.00241
|
|
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 0.00053 -0.00125 0.00294 0.00194 0.00412
|
|
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 -0.00008 0.00020 -0.00047 -0.00030 -0.00064
|
|
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 -0.00009 0.00022 -0.00051 -0.00033 -0.00069
|
|
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 0.00008 -0.00020 0.00047 0.00032 0.00067
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00213 -0.00454 0.01142 0.00793 0.01676
|
|
61 2S 0.00558 -0.01178 0.02959 0.02053 0.04339
|
|
62 3S 0.00872 -0.01809 0.04723 0.03366 0.07095
|
|
63 4S 0.00322 -0.00668 0.01636 0.01115 0.02360
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY -0.00011 0.00025 -0.00058 -0.00038 -0.00081
|
|
66 5PZ 0.00005 -0.00013 0.00029 0.00019 0.00041
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY -0.00037 0.00069 -0.00201 -0.00153 -0.00320
|
|
69 6PZ 0.00020 -0.00036 0.00106 0.00080 0.00169
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY -0.00067 0.00122 -0.00359 -0.00276 -0.00577
|
|
72 7PZ 0.00034 -0.00062 0.00185 0.00143 0.00298
|
|
73 8D 0 0.00000 0.00001 -0.00002 -0.00002 -0.00003
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 -0.00001 0.00002 -0.00009 -0.00008 -0.00017
|
|
76 8D+2 0.00000 0.00001 -0.00007 -0.00007 -0.00014
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00001 -0.00003 0.00002 -0.00001 -0.00002
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 -0.00003 0.00000 -0.00018 -0.00022 -0.00044
|
|
81 9D+2 -0.00004 0.00003 -0.00023 -0.00024 -0.00050
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00002 -0.00005 0.00006 0.00001 0.00003
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00001 -0.00002 0.00002 0.00000 0.00000
|
|
86 10F+2 0.00003 -0.00007 0.00007 0.00000 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 0.00004 -0.00003 0.00001 0.00002
|
|
90 3 H 1S 0.00213 -0.00454 0.01142 0.00793 0.01676
|
|
91 2S 0.00558 -0.01178 0.02959 0.02053 0.04339
|
|
92 3S 0.00872 -0.01809 0.04723 0.03366 0.07095
|
|
93 4S 0.00322 -0.00668 0.01636 0.01115 0.02360
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00011 -0.00025 0.00058 0.00038 0.00081
|
|
96 5PZ 0.00005 -0.00013 0.00029 0.00019 0.00041
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00037 -0.00069 0.00201 0.00153 0.00320
|
|
99 6PZ 0.00020 -0.00036 0.00106 0.00080 0.00169
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00067 -0.00122 0.00359 0.00276 0.00577
|
|
102 7PZ 0.00034 -0.00062 0.00185 0.00143 0.00298
|
|
103 8D 0 0.00000 0.00001 -0.00002 -0.00002 -0.00003
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00001 -0.00002 0.00009 0.00008 0.00017
|
|
106 8D+2 0.00000 0.00001 -0.00007 -0.00007 -0.00014
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00001 -0.00003 0.00002 -0.00001 -0.00002
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00003 0.00000 0.00018 0.00022 0.00044
|
|
111 9D+2 -0.00004 0.00003 -0.00023 -0.00024 -0.00050
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00002 -0.00005 0.00006 0.00001 0.00003
|
|
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107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
76 77 78 79 80
|
|
76 8D+2 0.00000
|
|
77 8D-2 0.00000 0.00000
|
|
78 9D 0 0.00000 0.00000 0.00000
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
91 2S 0.00002 0.00000 0.00000 0.00000 -0.00001
|
|
92 3S 0.00003 0.00000 0.00000 0.00000 -0.00001
|
|
93 4S 0.00002 0.00000 0.00000 0.00000 0.00002
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000
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109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
81 82 83 84 85
|
|
81 9D+2 0.00000
|
|
82 9D-2 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00000 0.00000
|
|
84 10F+1 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 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
91 2S -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
92 3S -0.00002 0.00000 0.00000 0.00000 -0.00001
|
|
93 4S 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
86 87 88 89 90
|
|
86 10F+2 0.00000
|
|
87 10F-2 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
90 3 H 1S 0.00000 0.00000 0.00000 0.00001 0.00439
|
|
91 2S 0.00000 0.00000 0.00000 0.00002 0.01149
|
|
92 3S -0.00001 0.00000 0.00000 0.00003 0.01964
|
|
93 4S 0.00000 0.00000 0.00000 0.00001 0.00813
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00017
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00011
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00069
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00044
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00147
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00084
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
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
|
|
91 92 93 94 95
|
|
91 2S 0.03004
|
|
92 3S 0.05137 0.08796
|
|
93 4S 0.02130 0.03665 0.01561
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00045 0.00077 0.00031 0.00000 0.00001
|
|
96 5PZ 0.00029 0.00049 0.00020 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00179 0.00304 0.00123 0.00000 0.00003
|
|
99 6PZ 0.00115 0.00197 0.00082 0.00000 0.00002
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00384 0.00657 0.00271 0.00000 0.00006
|
|
102 7PZ 0.00220 0.00376 0.00157 0.00000 0.00003
|
|
103 8D 0 -0.00001 -0.00002 -0.00001 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00012 0.00020 0.00008 0.00000 0.00000
|
|
106 8D+2 -0.00009 -0.00015 -0.00006 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 -0.00001 -0.00002 -0.00001 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00022 0.00037 0.00014 0.00000 0.00000
|
|
111 9D+2 -0.00024 -0.00041 -0.00016 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00002 0.00003 0.00001 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 0.00001 0.00002 0.00001 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 0.00001 0.00002 0.00001 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 5PZ 0.00000
|
|
97 6PX 0.00000 0.00000
|
|
98 6PY 0.00002 0.00000 0.00011
|
|
99 6PZ 0.00001 0.00000 0.00007 0.00004
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00004 0.00000 0.00023 0.00015 0.00000
|
|
102 7PZ 0.00002 0.00000 0.00013 0.00008 0.00000
|
|
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 0.00001 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
111 9D+2 0.00000 0.00000 -0.00002 -0.00001 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
101 102 103 104 105
|
|
101 7PY 0.00049
|
|
102 7PZ 0.00028 0.00016
|
|
103 8D 0 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00002 0.00001 0.00000 0.00000 0.00000
|
|
106 8D+2 -0.00001 -0.00001 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 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00003 0.00002 0.00000 0.00000 0.00000
|
|
111 9D+2 -0.00003 -0.00002 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
106 107 108 109 110
|
|
106 8D+2 0.00000
|
|
107 8D-2 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
111 112 113 114 115
|
|
111 9D+2 0.00000
|
|
112 9D-2 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000
|
|
114 10F+1 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
|
|
116 117 118 119
|
|
116 10F+2 0.00000
|
|
117 10F-2 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.15118
|
|
2 2S -0.07116 0.57958
|
|
3 3S -0.08565 0.56670 0.73442
|
|
4 4S 0.00063 -0.00923 -0.06960 0.08914
|
|
5 5S 0.00360 -0.04053 -0.15595 0.18501 0.51495
|
|
6 6S 0.00052 -0.00632 -0.02866 0.04306 0.17034
|
|
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 0.00049 0.00195
|
|
61 2S 0.00000 -0.00009 -0.00080 0.00425 0.01319
|
|
62 3S 0.00013 -0.00161 -0.00764 0.01596 0.03894
|
|
63 4S 0.00005 -0.00056 -0.00216 0.00442 0.00300
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY 0.00000 0.00000 0.00000 0.00003 0.00007
|
|
66 5PZ 0.00000 0.00000 0.00000 0.00001 0.00003
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY 0.00000 -0.00002 -0.00015 0.00045 0.00087
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100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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101 7PY -0.00002 0.00000 0.00000 0.00000 0.00000
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102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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76 77 78 79 80
|
|
76 8D+2 0.00000
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77 8D-2 0.00000 0.00000
|
|
78 9D 0 0.00000 0.00000 0.00000
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|
79 9D+1 0.00000 0.00000 0.00000 0.00000
|
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80 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
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81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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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 0.00000 0.00000 0.00000
|
|
91 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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101 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 9D+2 0.00000
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82 9D-2 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00000 0.00000
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84 10F+1 0.00000 0.00000 0.00000 0.00000
|
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85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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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 0.00000 0.00000 0.00000
|
|
91 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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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 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
86 87 88 89 90
|
|
86 10F+2 0.00000
|
|
87 10F-2 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
90 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00930
|
|
91 2S 0.00000 0.00000 0.00000 0.00000 0.01737
|
|
92 3S 0.00000 0.00000 0.00000 0.00000 0.01612
|
|
93 4S 0.00000 0.00000 0.00000 0.00000 0.00348
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
91 92 93 94 95
|
|
91 2S 0.06394
|
|
92 3S 0.08780 0.19028
|
|
93 4S 0.02281 0.06961 0.04074
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
96 97 98 99 100
|
|
96 5PZ 0.00001
|
|
97 6PX 0.00000 0.00004
|
|
98 6PY 0.00000 0.00000 0.00023
|
|
99 6PZ 0.00002 0.00000 0.00000 0.00009
|
|
100 7PX 0.00000 0.00007 0.00000 0.00000 0.00025
|
|
101 7PY 0.00000 0.00000 0.00034 0.00000 0.00000
|
|
102 7PZ 0.00001 0.00000 0.00000 0.00013 0.00000
|
|
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 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
101 102 103 104 105
|
|
101 7PY 0.00106
|
|
102 7PZ 0.00000 0.00033
|
|
103 8D 0 0.00000 0.00000 0.00000
|
|
104 8D+1 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 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
106 107 108 109 110
|
|
106 8D+2 0.00000
|
|
107 8D-2 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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
|
|
111 112 113 114 115
|
|
111 9D+2 0.00000
|
|
112 9D-2 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000
|
|
114 10F+1 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
|
|
116 117 118 119
|
|
116 10F+2 0.00000
|
|
117 10F-2 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 1.99957 0.99978 0.99979 -0.00001
|
|
2 2S 1.01380 0.50910 0.50469 0.00441
|
|
3 3S 0.93611 0.46361 0.47250 -0.00888
|
|
4 4S 0.29608 0.16785 0.12823 0.03962
|
|
5 5S 0.80423 0.49190 0.31233 0.17956
|
|
6 6S 0.24942 0.17977 0.06965 0.11012
|
|
7 7PX 2.12886 1.07273 1.05613 0.01660
|
|
8 7PY 2.13228 1.06614 1.06614 0.00000
|
|
9 7PZ 2.12670 1.06926 1.05745 0.01181
|
|
10 8PX -0.13452 -0.07106 -0.06346 -0.00759
|
|
11 8PY -0.13662 -0.06831 -0.06831 0.00000
|
|
12 8PZ -0.13440 -0.07016 -0.06424 -0.00591
|
|
13 9PX 0.23140 0.22376 0.00764 0.21612
|
|
14 9PY 0.27521 0.13760 0.13760 0.00000
|
|
15 9PZ 0.21131 0.18363 0.02767 0.15596
|
|
16 10PX 0.52637 0.52673 -0.00036 0.52709
|
|
17 10PY 0.39456 0.19728 0.19728 0.00000
|
|
18 10PZ 0.38464 0.35544 0.02920 0.32624
|
|
19 11PX 0.22887 0.22884 0.00003 0.22881
|
|
20 11PY 0.05065 0.02532 0.02532 0.00000
|
|
21 11PZ 0.08932 0.08455 0.00477 0.07978
|
|
22 12D 0 0.00167 0.00148 0.00018 0.00130
|
|
23 12D+1 0.00223 0.00223 0.00000 0.00223
|
|
24 12D-1 0.01935 0.00968 0.00968 0.00000
|
|
25 12D+2 0.01628 0.01416 0.00212 0.01203
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00205 0.00183 0.00022 0.00160
|
|
28 13D+1 0.00170 0.00170 0.00000 0.00170
|
|
29 13D-1 0.03223 0.01612 0.01612 0.00000
|
|
30 13D+2 0.02190 0.01603 0.00587 0.01016
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00053 0.00045 0.00008 0.00037
|
|
33 14D+1 0.00038 0.00038 0.00000 0.00038
|
|
34 14D-1 0.01314 0.00657 0.00657 0.00000
|
|
35 14D+2 0.00747 0.00523 0.00224 0.00300
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00043 0.00018 0.00025 -0.00007
|
|
38 15F+1 0.00001 0.00001 0.00000 0.00001
|
|
39 15F-1 -0.00001 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00082 -0.00001 0.00082 -0.00083
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 -0.00003 -0.00003 0.00000 -0.00003
|
|
43 15F-3 0.00092 0.00046 0.00046 0.00000
|
|
44 16F 0 0.00085 0.00046 0.00039 0.00008
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00017 0.00008 0.00008 0.00000
|
|
47 16F+2 0.00240 0.00127 0.00113 0.00014
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00161 0.00081 0.00081 0.00000
|
|
51 17G 0 0.00013 0.00007 0.00006 0.00001
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00022 0.00011 0.00011 0.00000
|
|
54 17G+2 0.00019 0.00011 0.00007 0.00004
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00001 0.00001 0.00000 0.00001
|
|
57 17G-3 0.00052 0.00026 0.00026 0.00000
|
|
58 17G+4 0.00016 0.00008 0.00008 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.05933 0.03123 0.02811 0.00312
|
|
61 2S 0.27385 0.14370 0.13015 0.01355
|
|
62 3S 0.55893 0.29036 0.26857 0.02178
|
|
63 4S 0.17969 0.09001 0.08968 0.00032
|
|
64 5PX 0.00008 0.00008 0.00000 0.00008
|
|
65 5PY 0.00040 0.00021 0.00020 0.00001
|
|
66 5PZ 0.00016 0.00008 0.00008 0.00001
|
|
67 6PX 0.00092 0.00092 0.00000 0.00092
|
|
68 6PY 0.00360 0.00182 0.00178 0.00004
|
|
69 6PZ 0.00161 0.00089 0.00073 0.00016
|
|
70 7PX 0.00593 0.00592 0.00001 0.00592
|
|
71 7PY 0.00895 0.00438 0.00457 -0.00019
|
|
72 7PZ 0.00485 0.00282 0.00203 0.00079
|
|
73 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00004 0.00002 0.00002 0.00000
|
|
76 8D+2 0.00002 0.00001 0.00001 0.00000
|
|
77 8D-2 0.00001 0.00001 0.00000 0.00001
|
|
78 9D 0 0.00006 0.00005 0.00000 0.00005
|
|
79 9D+1 0.00012 0.00012 0.00000 0.00012
|
|
80 9D-1 0.00035 0.00022 0.00013 0.00008
|
|
81 9D+2 0.00020 0.00010 0.00009 0.00001
|
|
82 9D-2 0.00029 0.00029 0.00000 0.00029
|
|
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 0.00000 0.00000 0.00000 0.00000
|
|
86 10F+2 0.00001 0.00001 0.00001 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
90 3 H 1S 0.05933 0.03123 0.02811 0.00312
|
|
91 2S 0.27385 0.14370 0.13015 0.01355
|
|
92 3S 0.55893 0.29036 0.26857 0.02178
|
|
93 4S 0.17969 0.09001 0.08968 0.00032
|
|
94 5PX 0.00008 0.00008 0.00000 0.00008
|
|
95 5PY 0.00040 0.00021 0.00020 0.00001
|
|
96 5PZ 0.00016 0.00008 0.00008 0.00001
|
|
97 6PX 0.00092 0.00092 0.00000 0.00092
|
|
98 6PY 0.00360 0.00182 0.00178 0.00004
|
|
99 6PZ 0.00161 0.00089 0.00073 0.00016
|
|
100 7PX 0.00593 0.00592 0.00001 0.00592
|
|
101 7PY 0.00895 0.00438 0.00457 -0.00019
|
|
102 7PZ 0.00485 0.00282 0.00203 0.00079
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00004 0.00002 0.00002 0.00000
|
|
106 8D+2 0.00002 0.00001 0.00001 0.00000
|
|
107 8D-2 0.00001 0.00001 0.00000 0.00001
|
|
108 9D 0 0.00006 0.00005 0.00000 0.00005
|
|
109 9D+1 0.00012 0.00012 0.00000 0.00012
|
|
110 9D-1 0.00035 0.00022 0.00013 0.00008
|
|
111 9D+2 0.00020 0.00010 0.00009 0.00001
|
|
112 9D-2 0.00029 0.00029 0.00000 0.00029
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00001 0.00001 0.00001 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00001 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 Si 13.055737 0.372714 0.372714
|
|
2 H 0.372714 0.742000 -0.015296
|
|
3 H 0.372714 -0.015296 0.742000
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 Si 1.972376 -0.033274 -0.033274
|
|
2 H -0.033274 0.070503 0.009858
|
|
3 H -0.033274 0.009858 0.070503
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Si 0.198836 1.905827
|
|
2 H -0.099418 0.047086
|
|
3 H -0.099418 0.047086
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Si 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 50.2016
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0814 Tot= 0.0814
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.6685 YY= -15.2323 ZZ= -15.0887
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.0053 YY= 0.4309 ZZ= 0.5745
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.7503 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.9242 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.6861 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -34.2566 YYYY= -43.8436 ZZZZ= -32.5528 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -13.3611 XXZZ= -11.3256 YYZZ= -12.2847
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.017445816410D+01 E-N=-7.120385623939D+02 KE= 2.900283593169D+02
|
|
Symmetry A1 KE= 2.385894546611D+02
|
|
Symmetry A2 KE= 1.104820136479D-23
|
|
Symmetry B1 KE= 2.534373672998D+01
|
|
Symmetry B2 KE= 2.609516792584D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -68.798680 92.241873
|
|
2 (A1)--O -6.148834 13.244371
|
|
3 (B2)--O -4.260473 12.203030
|
|
4 (A1)--O -4.256851 12.198370
|
|
5 (B1)--O -4.248747 12.205044
|
|
6 (A1)--O -0.726971 1.050979
|
|
7 (B2)--O -0.515433 0.844554
|
|
8 (A1)--O -0.391049 1.118267
|
|
9 (B1)--O -0.304163 0.933650
|
|
10 (B2)--V 0.117531 0.239678
|
|
11 (A1)--V 0.118355 0.444448
|
|
12 (A1)--V 0.173571 0.434599
|
|
13 (B2)--V 0.200126 0.578463
|
|
14 (B1)--V 0.201515 0.482954
|
|
15 (A1)--V 0.207443 0.579064
|
|
16 (A2)--V 0.246242 0.435163
|
|
17 (A1)--V 0.246500 0.434321
|
|
18 (B1)--V 0.247535 0.440059
|
|
19 (B2)--V 0.326005 0.567413
|
|
20 (A1)--V 0.341328 0.610531
|
|
21 (A1)--V 0.468488 0.937518
|
|
22 (B2)--V 0.563517 0.965989
|
|
23 (B2)--V 0.673929 0.839402
|
|
24 (A2)--V 0.705114 0.877621
|
|
25 (B1)--V 0.708017 0.875170
|
|
26 (A1)--V 0.740906 1.166483
|
|
27 (B2)--V 0.762425 1.300534
|
|
28 (A1)--V 0.769916 0.949426
|
|
29 (B1)--V 0.772086 0.906423
|
|
30 (A1)--V 0.799408 1.250811
|
|
31 (A2)--V 0.806548 1.227788
|
|
32 (B1)--V 0.814496 1.291130
|
|
33 (B2)--V 0.873844 1.215553
|
|
34 (A1)--V 0.918475 1.531493
|
|
35 (A1)--V 0.967157 1.757340
|
|
36 (B1)--V 0.982498 2.593788
|
|
37 (B2)--V 1.013044 1.446655
|
|
38 (A1)--V 1.017782 1.678912
|
|
39 (B1)--V 1.048148 1.510644
|
|
40 (A2)--V 1.086901 1.252789
|
|
41 (B2)--V 1.158378 1.413393
|
|
42 (A1)--V 1.222783 3.029201
|
|
43 (A1)--V 1.410495 2.476705
|
|
44 (B2)--V 1.428277 2.706715
|
|
45 (A1)--V 1.753025 2.333181
|
|
46 (B2)--V 1.798202 2.407157
|
|
47 (A2)--V 1.966960 2.202820
|
|
48 (B2)--V 2.004089 2.437932
|
|
49 (B1)--V 2.077831 2.577120
|
|
50 (A2)--V 2.094095 2.607081
|
|
51 (A1)--V 2.105650 2.488762
|
|
52 (B2)--V 2.147455 2.524305
|
|
53 (B1)--V 2.152832 2.529878
|
|
54 (A1)--V 2.206456 3.209108
|
|
55 (B1)--V 2.209718 3.377000
|
|
56 (A2)--V 2.214694 3.413654
|
|
57 (A1)--V 2.218699 2.784309
|
|
58 (B1)--V 2.239577 2.854584
|
|
59 (A1)--V 2.262748 2.841766
|
|
60 (B2)--V 2.308341 2.878867
|
|
61 (A1)--V 2.315483 2.876712
|
|
62 (A1)--V 2.367062 3.130129
|
|
63 (B2)--V 2.413397 3.774557
|
|
64 (A2)--V 2.413597 2.863444
|
|
65 (B1)--V 2.414991 2.813390
|
|
66 (B1)--V 2.498901 2.753951
|
|
67 (B2)--V 2.573769 3.231388
|
|
68 (A1)--V 2.587394 3.315207
|
|
69 (B2)--V 2.632831 2.980493
|
|
70 (A1)--V 2.654272 3.144458
|
|
71 (A2)--V 2.769713 3.033426
|
|
72 (B1)--V 2.792490 3.046485
|
|
73 (B2)--V 2.830412 3.067231
|
|
74 (A2)--V 2.844280 3.097583
|
|
75 (A1)--V 2.947345 3.201669
|
|
76 (B2)--V 3.150694 4.171361
|
|
77 (A1)--V 3.310507 4.554705
|
|
78 (B1)--V 3.393830 4.028379
|
|
79 (A1)--V 3.422803 3.922170
|
|
80 (A2)--V 3.488277 3.839833
|
|
81 (B2)--V 3.566777 4.453247
|
|
82 (A1)--V 3.652044 4.895217
|
|
83 (B2)--V 3.743659 4.491798
|
|
84 (B1)--V 5.250471 7.407249
|
|
85 (A2)--V 6.095233 6.323849
|
|
86 (B2)--V 6.100134 6.333389
|
|
87 (B1)--V 6.134357 6.364792
|
|
88 (A1)--V 6.136707 7.034543
|
|
89 (A1)--V 6.177057 7.488432
|
|
90 (B1)--V 6.278862 6.564772
|
|
91 (B2)--V 6.403267 6.698108
|
|
92 (A1)--V 6.413392 6.883419
|
|
93 (A2)--V 6.537183 6.843006
|
|
94 (B2)--V 6.614209 7.449663
|
|
95 (A2)--V 6.665495 7.058430
|
|
96 (A1)--V 6.704489 7.287975
|
|
97 (B1)--V 6.800119 7.337284
|
|
98 (A1)--V 6.821059 8.120750
|
|
99 (B2)--V 6.899223 7.387806
|
|
100 (B2)--V 7.605684 9.923921
|
|
101 (A1)--V 7.761313 9.939930
|
|
102 (B2)--V 8.008467 9.283284
|
|
103 (A2)--V 8.145698 8.964801
|
|
104 (A1)--V 8.171409 8.991347
|
|
105 (B1)--V 8.185212 9.012217
|
|
106 (B2)--V 8.241146 8.975952
|
|
107 (A1)--V 8.318161 11.135791
|
|
108 (A2)--V 8.356956 8.833570
|
|
109 (B1)--V 8.368383 8.851082
|
|
110 (B2)--V 8.387285 8.976931
|
|
111 (A1)--V 8.483217 9.401510
|
|
112 (B1)--V 8.902839 9.461679
|
|
113 (A2)--V 8.919437 9.424409
|
|
114 (A1)--V 8.960490 9.501205
|
|
115 (B2)--V 8.962153 9.498796
|
|
116 (B2)--V 9.287498 10.062737
|
|
117 (A1)--V 9.299003 10.134667
|
|
118 (B2)--V 10.527725 14.800539
|
|
119 (A1)--V 12.074363 18.190440
|
|
Total kinetic energy from orbitals= 2.920802758203D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Si(29) 1.05787 -470.07775 -167.73543 -156.80106
|
|
2 H(1) 0.02085 46.59704 16.62698 15.54310
|
|
3 H(1) 0.02085 46.59704 16.62698 15.54310
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 1.056179 -1.378241 0.322062
|
|
2 Atom -0.006959 0.012700 -0.005741
|
|
3 Atom -0.006959 0.012700 -0.005741
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 -0.028144
|
|
3 Atom 0.000000 0.000000 0.028144
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -1.3782 146.209 52.171 48.770 0.0000 1.0000 0.0000
|
|
1 Si(29) Bbb 0.3221 -34.166 -12.191 -11.396 0.0000 0.0000 1.0000
|
|
Bcc 1.0562 -112.044 -39.980 -37.374 1.0000 0.0000 0.0000
|
|
|
|
Baa -0.0261 -13.945 -4.976 -4.652 0.0000 0.5868 0.8097
|
|
2 H(1) Bbb -0.0070 -3.713 -1.325 -1.239 1.0000 0.0000 0.0000
|
|
Bcc 0.0331 17.658 6.301 5.890 0.0000 0.8097 -0.5868
|
|
|
|
Baa -0.0261 -13.945 -4.976 -4.652 0.0000 -0.5868 0.8097
|
|
3 H(1) Bbb -0.0070 -3.713 -1.325 -1.239 1.0000 0.0000 0.0000
|
|
Bcc 0.0331 17.658 6.301 5.890 0.0000 0.8097 0.5868
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Sat Mar 30 21:53:36 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\H2Si1(3)\LOOS\30-Mar-2019
|
|
\0\\#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,3\Si\X,1,1.\H,1,1.486
|
|
56291,2,59.20730743\H,1,1.48656291,2,59.20730743,3,180.,0\\Version=ES6
|
|
4L-G09RevD.01\State=3-B1\HF=-290.0254846\MP2=-290.1233385\MP3=-290.139
|
|
662\PUHF=-290.0254846\PMP2-0=-290.1233385\MP4SDQ=-290.1429426\CCSD=-29
|
|
0.144205\CCSD(T)=-290.1478186\RMSD=6.497e-09\PG=C02V [C2(Si1),SGV(H2)]
|
|
\\@
|
|
|
|
|
|
NOT WHAT WE DID SHALL BE THE TEST
|
|
WHEN ACT AND WILL ARE DONE,
|
|
BUT WHAT OUR LORD INFERS WE WOULD-
|
|
HAD WE DIVINER BEEN.
|
|
EMILY DICKINSON POEMS NO. CLXXV
|
|
Job cpu time: 0 days 0 hours 2 minutes 2.9 seconds.
|
|
File lengths (MBytes): RWF= 150 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Sat Mar 30 21:53:36 2019.
|