17805 lines
1.2 MiB
Plaintext
17805 lines
1.2 MiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=SiH4.inp
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Output=SiH4.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-67495.inp" -scrdir="/mnt/beegfs/tmpdir/42179/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 67496.
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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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2-Apr-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4;
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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 Tue Apr 2 04:38:28 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 = 1
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Si
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H 1 R
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H 1 R 2 109.47122
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H 1 R 2 109.47122 3 120. 0
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H 1 R 2 109.47122 3 -120. 0
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Variables:
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R 1.48242
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3 tetrahedral angles replaced.
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NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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3 tetrahedral angles replaced.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5
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IAtWgt= 28 1 1 1 1
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AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Tue Apr 2 04:38:29 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.482420
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3 1 0 1.397639 0.000000 -0.494140
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4 1 0 -0.698819 -1.210391 -0.494140
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5 1 0 -0.698819 1.210391 -0.494140
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 Si 0.000000
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2 H 1.482420 0.000000
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3 H 1.482420 2.420781 0.000000
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4 H 1.482420 2.420781 2.420781 0.000000
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5 H 1.482420 2.420781 2.420781 2.420781 0.000000
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Stoichiometry H4Si
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Framework group TD[O(Si),4C3(H)]
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Deg. of freedom 1
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Full point group TD NOp 24
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Largest Abelian subgroup D2 NOp 4
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Largest concise Abelian subgroup D2 NOp 4
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.000000
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2 1 0 0.855876 0.855876 0.855876
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3 1 0 -0.855876 -0.855876 0.855876
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4 1 0 -0.855876 0.855876 -0.855876
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5 1 0 0.855876 -0.855876 -0.855876
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---------------------------------------------------------------------
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Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698
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Leave Link 202 at Tue Apr 2 04:38:29 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 115 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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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0.4610000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 3 bf 60 - 60 1.617370308717 1.617370308717 1.617370308717
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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 1.617370308717 1.617370308717 1.617370308717
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0.7977000000D+00 0.1000000000D+01
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Atom H2 Shell 20 S 1 bf 62 - 62 1.617370308717 1.617370308717 1.617370308717
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0.2581000000D+00 0.1000000000D+01
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Atom H2 Shell 21 S 1 bf 63 - 63 1.617370308717 1.617370308717 1.617370308717
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0.8989000000D-01 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 64 - 66 1.617370308717 1.617370308717 1.617370308717
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0.2292000000D+01 0.1000000000D+01
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Atom H2 Shell 23 P 1 bf 67 - 69 1.617370308717 1.617370308717 1.617370308717
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0.8380000000D+00 0.1000000000D+01
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Atom H2 Shell 24 P 1 bf 70 - 72 1.617370308717 1.617370308717 1.617370308717
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0.2920000000D+00 0.1000000000D+01
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Atom H2 Shell 25 D 1 bf 73 - 77 1.617370308717 1.617370308717 1.617370308717
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0.2062000000D+01 0.1000000000D+01
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Atom H2 Shell 26 D 1 bf 78 - 82 1.617370308717 1.617370308717 1.617370308717
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0.6620000000D+00 0.1000000000D+01
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Atom H2 Shell 27 F 1 bf 83 - 89 1.617370308717 1.617370308717 1.617370308717
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0.1397000000D+01 0.1000000000D+01
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Atom H3 Shell 28 S 3 bf 90 - 90 -1.617370308717 -1.617370308717 1.617370308717
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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 -1.617370308717 -1.617370308717 1.617370308717
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0.7977000000D+00 0.1000000000D+01
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Atom H3 Shell 30 S 1 bf 92 - 92 -1.617370308717 -1.617370308717 1.617370308717
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0.2581000000D+00 0.1000000000D+01
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Atom H3 Shell 31 S 1 bf 93 - 93 -1.617370308717 -1.617370308717 1.617370308717
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0.8989000000D-01 0.1000000000D+01
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Atom H3 Shell 32 P 1 bf 94 - 96 -1.617370308717 -1.617370308717 1.617370308717
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0.2292000000D+01 0.1000000000D+01
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Atom H3 Shell 33 P 1 bf 97 - 99 -1.617370308717 -1.617370308717 1.617370308717
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0.8380000000D+00 0.1000000000D+01
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Atom H3 Shell 34 P 1 bf 100 - 102 -1.617370308717 -1.617370308717 1.617370308717
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0.2920000000D+00 0.1000000000D+01
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Atom H3 Shell 35 D 1 bf 103 - 107 -1.617370308717 -1.617370308717 1.617370308717
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0.2062000000D+01 0.1000000000D+01
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Atom H3 Shell 36 D 1 bf 108 - 112 -1.617370308717 -1.617370308717 1.617370308717
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0.6620000000D+00 0.1000000000D+01
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Atom H3 Shell 37 F 1 bf 113 - 119 -1.617370308717 -1.617370308717 1.617370308717
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0.1397000000D+01 0.1000000000D+01
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Atom H4 Shell 38 S 3 bf 120 - 120 -1.617370308717 1.617370308717 -1.617370308717
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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 H4 Shell 39 S 1 bf 121 - 121 -1.617370308717 1.617370308717 -1.617370308717
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0.7977000000D+00 0.1000000000D+01
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Atom H4 Shell 40 S 1 bf 122 - 122 -1.617370308717 1.617370308717 -1.617370308717
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0.2581000000D+00 0.1000000000D+01
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Atom H4 Shell 41 S 1 bf 123 - 123 -1.617370308717 1.617370308717 -1.617370308717
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0.8989000000D-01 0.1000000000D+01
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Atom H4 Shell 42 P 1 bf 124 - 126 -1.617370308717 1.617370308717 -1.617370308717
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0.2292000000D+01 0.1000000000D+01
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Atom H4 Shell 43 P 1 bf 127 - 129 -1.617370308717 1.617370308717 -1.617370308717
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0.8380000000D+00 0.1000000000D+01
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Atom H4 Shell 44 P 1 bf 130 - 132 -1.617370308717 1.617370308717 -1.617370308717
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0.2920000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 45 D 1 bf 133 - 137 -1.617370308717 1.617370308717 -1.617370308717
|
||
|
0.2062000000D+01 0.1000000000D+01
|
||
|
Atom H4 Shell 46 D 1 bf 138 - 142 -1.617370308717 1.617370308717 -1.617370308717
|
||
|
0.6620000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 47 F 1 bf 143 - 149 -1.617370308717 1.617370308717 -1.617370308717
|
||
|
0.1397000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 48 S 3 bf 150 - 150 1.617370308717 -1.617370308717 -1.617370308717
|
||
|
0.8264000000D+02 0.2295075779D-01
|
||
|
0.1241000000D+02 0.1755401181D+00
|
||
|
0.2824000000D+01 0.8647035510D+00
|
||
|
Atom H5 Shell 49 S 1 bf 151 - 151 1.617370308717 -1.617370308717 -1.617370308717
|
||
|
0.7977000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 50 S 1 bf 152 - 152 1.617370308717 -1.617370308717 -1.617370308717
|
||
|
0.2581000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 51 S 1 bf 153 - 153 1.617370308717 -1.617370308717 -1.617370308717
|
||
|
0.8989000000D-01 0.1000000000D+01
|
||
|
Atom H5 Shell 52 P 1 bf 154 - 156 1.617370308717 -1.617370308717 -1.617370308717
|
||
|
0.2292000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 53 P 1 bf 157 - 159 1.617370308717 -1.617370308717 -1.617370308717
|
||
|
0.8380000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 54 P 1 bf 160 - 162 1.617370308717 -1.617370308717 -1.617370308717
|
||
|
0.2920000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 55 D 1 bf 163 - 167 1.617370308717 -1.617370308717 -1.617370308717
|
||
|
0.2062000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 56 D 1 bf 168 - 172 1.617370308717 -1.617370308717 -1.617370308717
|
||
|
0.6620000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 57 F 1 bf 173 - 179 1.617370308717 -1.617370308717 -1.617370308717
|
||
|
0.1397000000D+01 0.1000000000D+01
|
||
|
There are 58 symmetry adapted cartesian basis functions of A symmetry.
|
||
|
There are 52 symmetry adapted cartesian basis functions of B1 symmetry.
|
||
|
There are 52 symmetry adapted cartesian basis functions of B2 symmetry.
|
||
|
There are 52 symmetry adapted cartesian basis functions of B3 symmetry.
|
||
|
There are 47 symmetry adapted basis functions of A symmetry.
|
||
|
There are 44 symmetry adapted basis functions of B1 symmetry.
|
||
|
There are 44 symmetry adapted basis functions of B2 symmetry.
|
||
|
There are 44 symmetry adapted basis functions of B3 symmetry.
|
||
|
179 basis functions, 281 primitive gaussians, 214 cartesian basis functions
|
||
|
9 alpha electrons 9 beta electrons
|
||
|
nuclear repulsion energy 21.3018226145 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Tue Apr 2 04:38:29 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 179 RedAO= T EigKep= 1.54D-04 NBF= 47 44 44 44
|
||
|
NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 47 44 44 44
|
||
|
Leave Link 302 at Tue Apr 2 04:38:29 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Tue Apr 2 04:38:29 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -291.050473112002
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
|
||
|
Virtual (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1)
|
||
|
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
|
||
|
(T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2)
|
||
|
(T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2)
|
||
|
(T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1)
|
||
|
(T1) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (A1)
|
||
|
(T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1)
|
||
|
(T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1)
|
||
|
(T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (E)
|
||
|
(E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T1)
|
||
|
(T1) (T1) (A2) (T1) (T1) (T1) (T2) (T2) (T2) (A1)
|
||
|
(T2) (T2) (T2) (E) (E) (T1) (T1) (T1) (T2) (T2)
|
||
|
(T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1)
|
||
|
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1)
|
||
|
(T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (E)
|
||
|
(E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2)
|
||
|
(E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1)
|
||
|
The electronic state of the initial guess is 1-A1.
|
||
|
Leave Link 401 at Tue Apr 2 04:38:30 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
IVT= 160612 IEndB= 160612 NGot= 33554432 MDV= 33456471
|
||
|
LenX= 33456471 LenY= 33410234
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
Fock matrices will be formed incrementally for 20 cycles.
|
||
|
Integral accuracy reduced to 1.0D-05 until final iterations.
|
||
|
|
||
|
Cycle 1 Pass 0 IDiag 1:
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 990000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
E= -291.230625801020
|
||
|
DIIS: error= 6.99D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -291.230625801020 IErMin= 1 ErrMin= 6.99D-02
|
||
|
ErrMax= 6.99D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-01 BMatP= 1.17D-01
|
||
|
IDIUse=3 WtCom= 3.01D-01 WtEn= 6.99D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.639 Goal= None Shift= 0.000
|
||
|
GapD= 0.639 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=1.61D-03 MaxDP=4.62D-02 OVMax= 4.77D-02
|
||
|
|
||
|
Cycle 2 Pass 0 IDiag 1:
|
||
|
RMSU= 1.53D-03 CP: 9.66D-01
|
||
|
E= -291.265275608348 Delta-E= -0.034649807328 Rises=F Damp=F
|
||
|
DIIS: error= 2.94D-03 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -291.265275608348 IErMin= 2 ErrMin= 2.94D-03
|
||
|
ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-04 BMatP= 1.17D-01
|
||
|
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02
|
||
|
Coeff-Com: -0.177D-01 0.102D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.171D-01 0.102D+01
|
||
|
Gap= 0.608 Goal= None Shift= 0.000
|
||
|
RMSDP=4.06D-04 MaxDP=1.26D-02 DE=-3.46D-02 OVMax= 8.28D-03
|
||
|
|
||
|
Cycle 3 Pass 0 IDiag 1:
|
||
|
RMSU= 1.84D-04 CP: 9.61D-01 1.23D+00
|
||
|
E= -291.265935622674 Delta-E= -0.000660014326 Rises=F Damp=F
|
||
|
DIIS: error= 1.01D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -291.265935622674 IErMin= 3 ErrMin= 1.01D-03
|
||
|
ErrMax= 1.01D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-05 BMatP= 5.70D-04
|
||
|
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.01D-02
|
||
|
Coeff-Com: -0.252D-02-0.128D+00 0.113D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.250D-02-0.127D+00 0.113D+01
|
||
|
Gap= 0.608 Goal= None Shift= 0.000
|
||
|
RMSDP=4.24D-05 MaxDP=1.80D-03 DE=-6.60D-04 OVMax= 3.14D-03
|
||
|
|
||
|
Cycle 4 Pass 0 IDiag 1:
|
||
|
RMSU= 3.66D-05 CP: 9.61D-01 1.25D+00 1.04D+00
|
||
|
E= -291.265994822484 Delta-E= -0.000059199810 Rises=F Damp=F
|
||
|
DIIS: error= 2.72D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -291.265994822484 IErMin= 4 ErrMin= 2.72D-04
|
||
|
ErrMax= 2.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 2.21D-05
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.72D-03
|
||
|
Coeff-Com: 0.107D-02 0.108D-01-0.343D+00 0.133D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.106D-02 0.108D-01-0.342D+00 0.133D+01
|
||
|
Gap= 0.608 Goal= None Shift= 0.000
|
||
|
RMSDP=1.14D-05 MaxDP=4.98D-04 DE=-5.92D-05 OVMax= 1.11D-03
|
||
|
|
||
|
Cycle 5 Pass 0 IDiag 1:
|
||
|
RMSU= 3.30D-06 CP: 9.61D-01 1.25D+00 1.06D+00 1.28D+00
|
||
|
E= -291.265999189325 Delta-E= -0.000004366840 Rises=F Damp=F
|
||
|
DIIS: error= 2.33D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -291.265999189325 IErMin= 5 ErrMin= 2.33D-05
|
||
|
ErrMax= 2.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-08 BMatP= 1.22D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.162D-03-0.119D-02 0.583D-01-0.284D+00 0.123D+01
|
||
|
Coeff: -0.162D-03-0.119D-02 0.583D-01-0.284D+00 0.123D+01
|
||
|
Gap= 0.608 Goal= None Shift= 0.000
|
||
|
RMSDP=1.38D-06 MaxDP=3.71D-05 DE=-4.37D-06 OVMax= 1.12D-04
|
||
|
|
||
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -291.265998814502 Delta-E= 0.000000374823 Rises=F Damp=F
|
||
|
DIIS: error= 1.56D-05 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -291.265998814502 IErMin= 1 ErrMin= 1.56D-05
|
||
|
ErrMax= 1.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-09 BMatP= 5.48D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.608 Goal= None Shift= 0.000
|
||
|
RMSDP=1.38D-06 MaxDP=3.71D-05 DE= 3.75D-07 OVMax= 1.11D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
RMSU= 1.29D-06 CP: 1.00D+00
|
||
|
E= -291.265998815525 Delta-E= -0.000000001023 Rises=F Damp=F
|
||
|
DIIS: error= 8.06D-07 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -291.265998815525 IErMin= 2 ErrMin= 8.06D-07
|
||
|
ErrMax= 8.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 5.48D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.176D-01 0.102D+01
|
||
|
Coeff: -0.176D-01 0.102D+01
|
||
|
Gap= 0.608 Goal= None Shift= 0.000
|
||
|
RMSDP=1.14D-07 MaxDP=1.09D-05 DE=-1.02D-09 OVMax= 3.09D-06
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
RMSU= 4.82D-08 CP: 1.00D+00 1.08D+00
|
||
|
E= -291.265998815600 Delta-E= -0.000000000075 Rises=F Damp=F
|
||
|
DIIS: error= 3.04D-07 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -291.265998815600 IErMin= 3 ErrMin= 3.04D-07
|
||
|
ErrMax= 3.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-12 BMatP= 2.62D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.905D-03-0.337D+00 0.134D+01
|
||
|
Coeff: 0.905D-03-0.337D+00 0.134D+01
|
||
|
Gap= 0.608 Goal= None Shift= 0.000
|
||
|
RMSDP=2.22D-08 MaxDP=1.18D-06 DE=-7.54D-11 OVMax= 1.41D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
RMSU= 1.39D-08 CP: 1.00D+00 1.09D+00 1.30D+00
|
||
|
E= -291.265998815610 Delta-E= -0.000000000010 Rises=F Damp=F
|
||
|
DIIS: error= 5.34D-08 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -291.265998815610 IErMin= 4 ErrMin= 5.34D-08
|
||
|
ErrMax= 5.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.86D-14 BMatP= 2.61D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.637D-03-0.403D-01 0.154D-01 0.102D+01
|
||
|
Coeff: 0.637D-03-0.403D-01 0.154D-01 0.102D+01
|
||
|
Gap= 0.608 Goal= None Shift= 0.000
|
||
|
RMSDP=5.87D-09 MaxDP=2.48D-07 DE=-1.05D-11 OVMax= 2.26D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -291.265998816 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.59D-08 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 2.912738513443D+02 PE=-7.368757165284D+02 EE= 1.330340437540D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Tue Apr 2 04:38:45 2019, MaxMem= 33554432 cpu: 14.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 5.73D-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 9.87D-06
|
||
|
Largest core mixing into a valence orbital is 3.26D-06
|
||
|
Largest valence mixing into a core orbital is 9.87D-06
|
||
|
Largest core mixing into a valence orbital is 3.26D-06
|
||
|
Range of M.O.s used for correlation: 2 179
|
||
|
NBasis= 179 NAE= 9 NBE= 9 NFC= 1 NFV= 0
|
||
|
NROrb= 178 NOA= 8 NOB= 8 NVA= 170 NVB= 170
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.36877363D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.36877363D+02
|
||
|
|
||
|
Singles contribution to E2= -0.4545847932D-14
|
||
|
Leave Link 801 at Tue Apr 2 04:38:47 2019, MaxMem= 33554432 cpu: 2.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 8 LenV= 32429722
|
||
|
LASXX= 5456942 LTotXX= 5456942 LenRXX= 11017134
|
||
|
LTotAB= 5560192 MaxLAS= 12069824 LenRXY= 0
|
||
|
NonZer= 16474076 LenScr= 25231360 LnRSAI= 12069824
|
||
|
LnScr1= 18743296 LExtra= 0 Total= 67061614
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 8.
|
||
|
(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= 8 LenV= 32429722
|
||
|
LASXX= 5456942 LTotXX= 5456942 LenRXX= 10529918
|
||
|
LTotAB= 5072976 MaxLAS= 12069824 LenRXY= 0
|
||
|
NonZer= 15986860 LenScr= 24510464 LnRSAI= 12069824
|
||
|
LnScr1= 18743296 LExtra= 0 Total= 65853502
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 8.
|
||
|
(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 = 0.4231623562D-02 E2= -0.1437186909D-01
|
||
|
alpha-beta T2 = 0.5467861210D-01 E2= -0.1714662416D+00
|
||
|
beta-beta T2 = 0.4231623562D-02 E2= -0.1437186909D-01
|
||
|
ANorm= 0.1031087707D+01
|
||
|
E2 = -0.2002099797D+00 EUMP2 = -0.29146620879536D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.29126599882D+03 E(PMP2)= -0.29146620880D+03
|
||
|
Leave Link 804 at Tue Apr 2 04:39:12 2019, MaxMem= 33554432 cpu: 24.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Would need an additional 128711707 words for in-memory AO integral storage.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
||
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 990000000 NMat= 184 IRICut= 300 DoRegI=T DoRafI=T ISym2E=-1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 184 NMatS0= 0 NMatT0= 64 NMatD0= 184 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
||
|
MP4(R+Q)= 0.26427681D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 3.7877284D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1968430067
|
||
|
E3= -0.23003117D-01 EROMP3= -0.29148921191D+03
|
||
|
E4(SDQ)= -0.43341188D-02 ROMP4(SDQ)= -0.29149354603D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.19678542 E(Corr)= -291.46278423
|
||
|
NORM(A)= 0.10295643D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
||
|
Norm of the A-vectors is 2.7532901D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2000560851
|
||
|
DE(Corr)= -0.21930065 E(CORR)= -291.48529947 Delta=-2.25D-02
|
||
|
NORM(A)= 0.10310225D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
||
|
Norm of the A-vectors is 2.4686869D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2178073075
|
||
|
DE(Corr)= -0.22022249 E(CORR)= -291.48622131 Delta=-9.22D-04
|
||
|
NORM(A)= 0.10404206D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
||
|
Norm of the A-vectors is 9.5128286D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2272178975
|
||
|
DE(Corr)= -0.22516670 E(CORR)= -291.49116552 Delta=-4.94D-03
|
||
|
NORM(A)= 0.10467882D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
||
|
Norm of the A-vectors is 1.0876509D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2270591550
|
||
|
DE(Corr)= -0.22798355 E(CORR)= -291.49398236 Delta=-2.82D-03
|
||
|
NORM(A)= 0.10467954D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
||
|
Norm of the A-vectors is 1.1133707D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2283101608
|
||
|
DE(Corr)= -0.22794876 E(CORR)= -291.49394758 Delta= 3.48D-05
|
||
|
NORM(A)= 0.10476890D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
||
|
Norm of the A-vectors is 4.5579821D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2282996113
|
||
|
DE(Corr)= -0.22830272 E(CORR)= -291.49430153 Delta=-3.54D-04
|
||
|
NORM(A)= 0.10476851D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
||
|
Norm of the A-vectors is 9.1952798D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2283001309
|
||
|
DE(Corr)= -0.22830004 E(CORR)= -291.49429886 Delta= 2.67D-06
|
||
|
NORM(A)= 0.10476855D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
||
|
Norm of the A-vectors is 2.9287583D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2283000606
|
||
|
DE(Corr)= -0.22830002 E(CORR)= -291.49429883 Delta= 2.72D-08
|
||
|
NORM(A)= 0.10476858D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 184
|
||
|
NAB= 64 NAA= 28 NBB= 28 NumPrc= 1.
|
||
|
Norm of the A-vectors is 8.4089717D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2283001154
|
||
|
DE(Corr)= -0.22830009 E(CORR)= -291.49429891 Delta=-7.43D-08
|
||
|
NORM(A)= 0.10476859D+01
|
||
|
CI/CC converged in 10 iterations to DelEn=-7.43D-08 Conv= 1.00D-07 ErrA1= 8.41D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 2.20D-02
|
||
|
Time for triples= 873.14 seconds.
|
||
|
T4(CCSD)= -0.55227331D-02
|
||
|
T5(CCSD)= 0.14720154D-03
|
||
|
CCSD(T)= -0.29149967444D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Tue Apr 2 05:34:53 2019, MaxMem= 33554432 cpu: 1058.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
|
||
|
Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1)
|
||
|
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1) (T1)
|
||
|
(T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (T2)
|
||
|
(T2) (T2) (T1) (T1) (T1) (E) (E) (A1) (T2) (T2)
|
||
|
(T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1)
|
||
|
(T1) (E) (E) (A1) (T2) (T2) (T2) (E) (E) (A1)
|
||
|
(T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T1)
|
||
|
(T1) (T1) (T2) (T2) (T2) (E) (E) (A1) (T1) (T1)
|
||
|
(T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (E)
|
||
|
(E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T1) (T1)
|
||
|
(T1) (A1) (A2) (T1) (T1) (T1) (T2) (T2) (T2) (A1)
|
||
|
(T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2)
|
||
|
(T2) (A1) (T2) (T2) (T2) (E) (E) (T1) (T1) (T1)
|
||
|
(T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (A1)
|
||
|
(T2) (T2) (T2) (T1) (T1) (T1) (T1) (T1) (T1) (E)
|
||
|
(E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2)
|
||
|
(E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1)
|
||
|
The electronic state is 1-A1.
|
||
|
Alpha occ. eigenvalues -- -68.77208 -6.12206 -4.22825 -4.22825 -4.22825
|
||
|
Alpha occ. eigenvalues -- -0.72961 -0.48613 -0.48613 -0.48613
|
||
|
Alpha virt. eigenvalues -- 0.12227 0.12227 0.12227 0.14565 0.21280
|
||
|
Alpha virt. eigenvalues -- 0.21280 0.21280 0.26077 0.26077 0.31848
|
||
|
Alpha virt. eigenvalues -- 0.32896 0.32896 0.32896 0.46081 0.54890
|
||
|
Alpha virt. eigenvalues -- 0.54890 0.54890 0.67571 0.67571 0.67571
|
||
|
Alpha virt. eigenvalues -- 0.75818 0.75818 0.75818 0.78183 0.78183
|
||
|
Alpha virt. eigenvalues -- 0.86183 0.86183 0.86183 0.91351 0.97720
|
||
|
Alpha virt. eigenvalues -- 0.97720 0.97720 1.04874 1.04874 1.04874
|
||
|
Alpha virt. eigenvalues -- 1.10344 1.10344 1.16379 1.20685 1.20685
|
||
|
Alpha virt. eigenvalues -- 1.20685 1.38056 1.48145 1.48145 1.48145
|
||
|
Alpha virt. eigenvalues -- 1.81691 1.81691 1.81691 1.97931 1.97931
|
||
|
Alpha virt. eigenvalues -- 1.97931 2.01283 2.01283 2.06208 2.21767
|
||
|
Alpha virt. eigenvalues -- 2.21767 2.21767 2.28175 2.28175 2.29055
|
||
|
Alpha virt. eigenvalues -- 2.30751 2.30751 2.30751 2.46513 2.46513
|
||
|
Alpha virt. eigenvalues -- 2.46513 2.51063 2.51063 2.51063 2.53248
|
||
|
Alpha virt. eigenvalues -- 2.53248 2.53248 2.62913 2.62913 2.62913
|
||
|
Alpha virt. eigenvalues -- 2.62964 2.62964 2.74443 2.86788 2.86788
|
||
|
Alpha virt. eigenvalues -- 2.86788 2.93578 2.93578 2.93578 3.07313
|
||
|
Alpha virt. eigenvalues -- 3.07313 3.07313 3.18707 3.18707 3.41663
|
||
|
Alpha virt. eigenvalues -- 3.41663 3.53828 3.53828 3.53828 3.64716
|
||
|
Alpha virt. eigenvalues -- 3.76180 3.76180 3.76180 3.85907 3.85907
|
||
|
Alpha virt. eigenvalues -- 3.85907 3.87289 6.07747 6.08590 6.08590
|
||
|
Alpha virt. eigenvalues -- 6.08590 6.13869 6.13869 6.13869 6.26586
|
||
|
Alpha virt. eigenvalues -- 6.29728 6.29728 6.29728 6.46371 6.46371
|
||
|
Alpha virt. eigenvalues -- 6.46371 6.47117 6.47117 6.60897 6.60897
|
||
|
Alpha virt. eigenvalues -- 6.60897 6.65610 6.74198 6.74198 6.74198
|
||
|
Alpha virt. eigenvalues -- 6.97709 6.97709 7.09108 7.09108 7.09108
|
||
|
Alpha virt. eigenvalues -- 7.62562 7.62562 7.62562 7.89872 8.02519
|
||
|
Alpha virt. eigenvalues -- 8.02519 8.02519 8.15060 8.15060 8.25933
|
||
|
Alpha virt. eigenvalues -- 8.28882 8.28882 8.28882 8.32797 8.32797
|
||
|
Alpha virt. eigenvalues -- 8.32797 8.47229 8.47229 8.47229 8.50668
|
||
|
Alpha virt. eigenvalues -- 8.50668 8.52185 8.52185 8.52185 8.93872
|
||
|
Alpha virt. eigenvalues -- 8.93872 8.93872 9.07751 9.07751 9.07751
|
||
|
Alpha virt. eigenvalues -- 9.13656 9.13656 9.35621 9.35621 9.35621
|
||
|
Alpha virt. eigenvalues -- 9.60966 10.50824 10.50824 10.50824 13.92214
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
|
||
|
Eigenvalues -- -68.77208 -6.12206 -4.22825 -4.22825 -4.22825
|
||
|
1 1 Si 1S 1.00045 -0.26696 0.00000 0.00000 0.00000
|
||
|
2 2S -0.00469 0.52354 0.00000 0.00000 0.00000
|
||
|
3 3S -0.00258 -0.51956 0.00000 0.00000 0.00000
|
||
|
4 4S -0.00066 0.03594 0.00000 0.00000 0.00000
|
||
|
5 5S -0.00041 -0.02564 0.00000 0.00000 0.00000
|
||
|
6 6S -0.00025 0.00410 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 1.06624 0.00000
|
||
|
8 7PY 0.00000 0.00000 1.06624 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 1.06624
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.15038 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.15038 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.15038
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.02089 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.02089 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.02089
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00087 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00087 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00087
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00056 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00056 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00056
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00072 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00072 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 0.00072
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00236 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00236 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 0.00236
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 -0.00089 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 -0.00089 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 -0.00089
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.00062
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00038 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00038 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 -0.00006 -0.00184 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 -0.00049 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00049 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00019
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00012 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 -0.00015 -0.00071 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 -0.00015 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
51 17G 0 0.00004 0.00027 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 -0.00006 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 0.00016
|
||
|
56 17G+3 0.00000 0.00000 -0.00015 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00015 0.00000
|
||
|
58 17G+4 0.00003 0.00023 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.00001 0.00008 0.00018 0.00018 0.00018
|
||
|
61 2S 0.00002 0.00005 0.00061 0.00061 0.00061
|
||
|
62 3S 0.00024 0.00500 -0.00147 -0.00147 -0.00147
|
||
|
63 4S 0.00005 -0.00068 -0.00037 -0.00037 -0.00037
|
||
|
64 5PX 0.00001 0.00003 -0.00006 -0.00005 -0.00006
|
||
|
65 5PY 0.00001 0.00003 -0.00005 -0.00006 -0.00006
|
||
|
66 5PZ 0.00001 0.00003 -0.00006 -0.00006 -0.00005
|
||
|
67 6PX -0.00004 -0.00025 -0.00015 -0.00006 -0.00015
|
||
|
68 6PY -0.00004 -0.00025 -0.00006 -0.00015 -0.00015
|
||
|
69 6PZ -0.00004 -0.00025 -0.00015 -0.00015 -0.00006
|
||
|
70 7PX -0.00007 -0.00103 0.00038 0.00061 0.00038
|
||
|
71 7PY -0.00007 -0.00103 0.00061 0.00038 0.00038
|
||
|
72 7PZ -0.00007 -0.00103 0.00038 0.00038 0.00061
|
||
|
73 8D 0 0.00000 0.00000 0.00001 0.00001 -0.00003
|
||
|
74 8D+1 0.00000 0.00005 0.00008 0.00006 0.00006
|
||
|
75 8D-1 0.00000 0.00005 0.00006 0.00008 0.00006
|
||
|
76 8D+2 0.00000 0.00000 0.00002 -0.00002 0.00000
|
||
|
77 8D-2 0.00000 0.00005 0.00006 0.00006 0.00008
|
||
|
78 9D 0 0.00000 0.00000 0.00002 0.00002 -0.00004
|
||
|
79 9D+1 0.00003 0.00020 0.00006 0.00001 0.00001
|
||
|
80 9D-1 0.00003 0.00020 0.00001 0.00006 0.00001
|
||
|
81 9D+2 0.00000 0.00000 0.00004 -0.00004 0.00000
|
||
|
82 9D-2 0.00003 0.00020 0.00001 0.00001 0.00006
|
||
|
83 10F 0 0.00000 0.00006 0.00002 0.00002 0.00004
|
||
|
84 10F+1 0.00000 -0.00004 -0.00003 -0.00002 0.00001
|
||
|
85 10F-1 0.00000 -0.00004 -0.00002 -0.00003 0.00001
|
||
|
86 10F+2 0.00000 0.00000 -0.00002 0.00002 0.00000
|
||
|
87 10F-2 -0.00001 -0.00010 -0.00004 -0.00004 -0.00004
|
||
|
88 10F+3 0.00000 0.00005 0.00000 0.00003 0.00003
|
||
|
89 10F-3 0.00000 -0.00005 -0.00003 0.00000 -0.00003
|
||
|
90 3 H 1S -0.00001 0.00008 -0.00018 -0.00018 0.00018
|
||
|
91 2S 0.00002 0.00005 -0.00061 -0.00061 0.00061
|
||
|
92 3S 0.00024 0.00500 0.00147 0.00147 -0.00147
|
||
|
93 4S 0.00005 -0.00068 0.00037 0.00037 -0.00037
|
||
|
94 5PX -0.00001 -0.00003 -0.00006 -0.00005 0.00006
|
||
|
95 5PY -0.00001 -0.00003 -0.00005 -0.00006 0.00006
|
||
|
96 5PZ 0.00001 0.00003 0.00006 0.00006 -0.00005
|
||
|
97 6PX 0.00004 0.00025 -0.00015 -0.00006 0.00015
|
||
|
98 6PY 0.00004 0.00025 -0.00006 -0.00015 0.00015
|
||
|
99 6PZ -0.00004 -0.00025 0.00015 0.00015 -0.00006
|
||
|
100 7PX 0.00007 0.00103 0.00038 0.00061 -0.00038
|
||
|
101 7PY 0.00007 0.00103 0.00061 0.00038 -0.00038
|
||
|
102 7PZ -0.00007 -0.00103 -0.00038 -0.00038 0.00061
|
||
|
103 8D 0 0.00000 0.00000 -0.00001 -0.00001 -0.00003
|
||
|
104 8D+1 0.00000 -0.00005 0.00008 0.00006 -0.00006
|
||
|
105 8D-1 0.00000 -0.00005 0.00006 0.00008 -0.00006
|
||
|
106 8D+2 0.00000 0.00000 -0.00002 0.00002 0.00000
|
||
|
107 8D-2 0.00000 0.00005 -0.00006 -0.00006 0.00008
|
||
|
108 9D 0 0.00000 0.00000 -0.00002 -0.00002 -0.00004
|
||
|
109 9D+1 -0.00003 -0.00020 0.00006 0.00001 -0.00001
|
||
|
110 9D-1 -0.00003 -0.00020 0.00001 0.00006 -0.00001
|
||
|
111 9D+2 0.00000 0.00000 -0.00004 0.00004 0.00000
|
||
|
112 9D-2 0.00003 0.00020 -0.00001 -0.00001 0.00006
|
||
|
113 10F 0 0.00000 0.00006 -0.00002 -0.00002 0.00004
|
||
|
114 10F+1 0.00000 0.00004 -0.00003 -0.00002 -0.00001
|
||
|
115 10F-1 0.00000 0.00004 -0.00002 -0.00003 -0.00001
|
||
|
116 10F+2 0.00000 0.00000 0.00002 -0.00002 0.00000
|
||
|
117 10F-2 -0.00001 -0.00010 0.00004 0.00004 -0.00004
|
||
|
118 10F+3 0.00000 -0.00005 0.00000 0.00003 -0.00003
|
||
|
119 10F-3 0.00000 0.00005 -0.00003 0.00000 0.00003
|
||
|
120 4 H 1S -0.00001 0.00008 0.00018 -0.00018 -0.00018
|
||
|
121 2S 0.00002 0.00005 0.00061 -0.00061 -0.00061
|
||
|
122 3S 0.00024 0.00500 -0.00147 0.00147 0.00147
|
||
|
123 4S 0.00005 -0.00068 -0.00037 0.00037 0.00037
|
||
|
124 5PX -0.00001 -0.00003 0.00006 -0.00005 -0.00006
|
||
|
125 5PY 0.00001 0.00003 -0.00005 0.00006 0.00006
|
||
|
126 5PZ -0.00001 -0.00003 0.00006 -0.00006 -0.00005
|
||
|
127 6PX 0.00004 0.00025 0.00015 -0.00006 -0.00015
|
||
|
128 6PY -0.00004 -0.00025 -0.00006 0.00015 0.00015
|
||
|
129 6PZ 0.00004 0.00025 0.00015 -0.00015 -0.00006
|
||
|
130 7PX 0.00007 0.00103 -0.00038 0.00061 0.00038
|
||
|
131 7PY -0.00007 -0.00103 0.00061 -0.00038 -0.00038
|
||
|
132 7PZ 0.00007 0.00103 -0.00038 0.00038 0.00061
|
||
|
133 8D 0 0.00000 0.00000 0.00001 -0.00001 0.00003
|
||
|
134 8D+1 0.00000 0.00005 0.00008 -0.00006 -0.00006
|
||
|
135 8D-1 0.00000 -0.00005 -0.00006 0.00008 0.00006
|
||
|
136 8D+2 0.00000 0.00000 0.00002 0.00002 0.00000
|
||
|
137 8D-2 0.00000 -0.00005 -0.00006 0.00006 0.00008
|
||
|
138 9D 0 0.00000 0.00000 0.00002 -0.00002 0.00004
|
||
|
139 9D+1 0.00003 0.00020 0.00006 -0.00001 -0.00001
|
||
|
140 9D-1 -0.00003 -0.00020 -0.00001 0.00006 0.00001
|
||
|
141 9D+2 0.00000 0.00000 0.00004 0.00004 0.00000
|
||
|
142 9D-2 -0.00003 -0.00020 -0.00001 0.00001 0.00006
|
||
|
143 10F 0 0.00000 -0.00006 -0.00002 0.00002 0.00004
|
||
|
144 10F+1 0.00000 0.00004 0.00003 -0.00002 0.00001
|
||
|
145 10F-1 0.00000 -0.00004 -0.00002 0.00003 -0.00001
|
||
|
146 10F+2 0.00000 0.00000 0.00002 0.00002 0.00000
|
||
|
147 10F-2 -0.00001 -0.00010 -0.00004 0.00004 0.00004
|
||
|
148 10F+3 0.00000 -0.00005 0.00000 0.00003 0.00003
|
||
|
149 10F-3 0.00000 -0.00005 -0.00003 0.00000 0.00003
|
||
|
150 5 H 1S -0.00001 0.00008 -0.00018 0.00018 -0.00018
|
||
|
151 2S 0.00002 0.00005 -0.00061 0.00061 -0.00061
|
||
|
152 3S 0.00024 0.00500 0.00147 -0.00147 0.00147
|
||
|
153 4S 0.00005 -0.00068 0.00037 -0.00037 0.00037
|
||
|
154 5PX 0.00001 0.00003 0.00006 -0.00005 0.00006
|
||
|
155 5PY -0.00001 -0.00003 -0.00005 0.00006 -0.00006
|
||
|
156 5PZ -0.00001 -0.00003 -0.00006 0.00006 -0.00005
|
||
|
157 6PX -0.00004 -0.00025 0.00015 -0.00006 0.00015
|
||
|
158 6PY 0.00004 0.00025 -0.00006 0.00015 -0.00015
|
||
|
159 6PZ 0.00004 0.00025 -0.00015 0.00015 -0.00006
|
||
|
160 7PX -0.00007 -0.00103 -0.00038 0.00061 -0.00038
|
||
|
161 7PY 0.00007 0.00103 0.00061 -0.00038 0.00038
|
||
|
162 7PZ 0.00007 0.00103 0.00038 -0.00038 0.00061
|
||
|
163 8D 0 0.00000 0.00000 -0.00001 0.00001 0.00003
|
||
|
164 8D+1 0.00000 -0.00005 0.00008 -0.00006 0.00006
|
||
|
165 8D-1 0.00000 0.00005 -0.00006 0.00008 -0.00006
|
||
|
166 8D+2 0.00000 0.00000 -0.00002 -0.00002 0.00000
|
||
|
167 8D-2 0.00000 -0.00005 0.00006 -0.00006 0.00008
|
||
|
168 9D 0 0.00000 0.00000 -0.00002 0.00002 0.00004
|
||
|
169 9D+1 -0.00003 -0.00020 0.00006 -0.00001 0.00001
|
||
|
170 9D-1 0.00003 0.00020 -0.00001 0.00006 -0.00001
|
||
|
171 9D+2 0.00000 0.00000 -0.00004 -0.00004 0.00000
|
||
|
172 9D-2 -0.00003 -0.00020 0.00001 -0.00001 0.00006
|
||
|
173 10F 0 0.00000 -0.00006 0.00002 -0.00002 0.00004
|
||
|
174 10F+1 0.00000 -0.00004 0.00003 -0.00002 -0.00001
|
||
|
175 10F-1 0.00000 0.00004 -0.00002 0.00003 0.00001
|
||
|
176 10F+2 0.00000 0.00000 -0.00002 -0.00002 0.00000
|
||
|
177 10F-2 -0.00001 -0.00010 0.00004 -0.00004 0.00004
|
||
|
178 10F+3 0.00000 0.00005 0.00000 0.00003 -0.00003
|
||
|
179 10F-3 0.00000 0.00005 -0.00003 0.00000 -0.00003
|
||
|
6 7 8 9 10
|
||
|
(A1)--O (T2)--O (T2)--O (T2)--O (T2)--V
|
||
|
Eigenvalues -- -0.72961 -0.48613 -0.48613 -0.48613 0.12227
|
||
|
1 1 Si 1S 0.05628 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.11894 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.29490 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.18990 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.44114 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.07948 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.16878 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 -0.16878 -0.03480
|
||
|
9 7PZ 0.00000 -0.16878 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.01472 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 -0.01472 -0.00544
|
||
|
12 8PZ 0.00000 -0.01472 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.19770 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.19770 0.05974
|
||
|
15 9PZ 0.00000 0.19770 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.22088 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.22088 0.10676
|
||
|
18 10PZ 0.00000 0.22088 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.03862 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.03862 2.34534
|
||
|
21 11PZ 0.00000 0.03862 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 0.02756 0.34329
|
||
|
24 12D-1 0.00000 0.00000 0.02756 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.02756 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 0.05010 -0.10568
|
||
|
29 13D-1 0.00000 0.00000 0.05010 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.05010 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 0.03935 -0.02877
|
||
|
34 14D-1 0.00000 0.00000 0.03935 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.03935 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.00190 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00116 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00116 0.04190
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.01225 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.00150 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00150 0.05409
|
||
|
44 16F 0 0.00000 -0.00966 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00591 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00591 -0.01360
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.01495 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.00764 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00764 -0.01756
|
||
|
51 17G 0 -0.00363 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 -0.00090 0.00470
|
||
|
53 17G-1 0.00000 0.00000 -0.00090 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00255 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 -0.00238 0.01243
|
||
|
57 17G-3 0.00000 0.00000 0.00238 0.00000 0.00000
|
||
|
58 17G+4 -0.00307 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 0.02854 0.03681 0.03681 0.03681 -0.01285
|
||
|
61 2S 0.07233 0.09648 0.09648 0.09648 -0.03531
|
||
|
62 3S 0.10870 0.17349 0.17349 0.17349 -0.09443
|
||
|
63 4S 0.03061 0.08439 0.08439 0.08439 -1.26344
|
||
|
64 5PX -0.00095 -0.00104 -0.00062 -0.00104 0.00173
|
||
|
65 5PY -0.00095 -0.00104 -0.00104 -0.00062 0.00252
|
||
|
66 5PZ -0.00095 -0.00062 -0.00104 -0.00104 0.00173
|
||
|
67 6PX -0.00382 -0.00429 -0.00173 -0.00429 -0.01281
|
||
|
68 6PY -0.00382 -0.00429 -0.00429 -0.00173 -0.00410
|
||
|
69 6PZ -0.00382 -0.00173 -0.00429 -0.00429 -0.01281
|
||
|
70 7PX -0.00562 -0.00912 -0.00626 -0.00912 0.01469
|
||
|
71 7PY -0.00562 -0.00912 -0.00912 -0.00626 0.05232
|
||
|
72 7PZ -0.00562 -0.00626 -0.00912 -0.00912 0.01469
|
||
|
73 8D 0 0.00000 -0.00005 0.00003 0.00003 -0.00024
|
||
|
74 8D+1 0.00016 0.00027 0.00027 0.00033 -0.00061
|
||
|
75 8D-1 0.00016 0.00027 0.00033 0.00027 -0.00001
|
||
|
76 8D+2 0.00000 0.00000 -0.00004 0.00004 -0.00042
|
||
|
77 8D-2 0.00016 0.00033 0.00027 0.00027 -0.00001
|
||
|
78 9D 0 0.00000 -0.00051 0.00026 0.00026 0.00225
|
||
|
79 9D+1 0.00086 0.00002 0.00002 0.00086 0.00516
|
||
|
80 9D-1 0.00086 0.00002 0.00086 0.00002 0.00065
|
||
|
81 9D+2 0.00000 0.00000 -0.00044 0.00044 0.00389
|
||
|
82 9D-2 0.00086 0.00086 0.00002 0.00002 0.00065
|
||
|
83 10F 0 0.00004 -0.00012 -0.00007 -0.00007 0.00030
|
||
|
84 10F+1 -0.00002 0.00016 0.00008 -0.00008 -0.00004
|
||
|
85 10F-1 -0.00002 0.00016 -0.00008 0.00008 -0.00003
|
||
|
86 10F+2 0.00000 0.00000 0.00015 -0.00015 0.00019
|
||
|
87 10F-2 -0.00006 0.00009 0.00009 0.00009 -0.00004
|
||
|
88 10F+3 0.00003 0.00004 -0.00010 -0.00015 0.00035
|
||
|
89 10F-3 -0.00003 -0.00004 0.00015 0.00010 -0.00004
|
||
|
90 3 H 1S 0.02854 0.03681 -0.03681 -0.03681 0.01285
|
||
|
91 2S 0.07233 0.09648 -0.09648 -0.09648 0.03531
|
||
|
92 3S 0.10870 0.17349 -0.17349 -0.17349 0.09443
|
||
|
93 4S 0.03061 0.08439 -0.08439 -0.08439 1.26344
|
||
|
94 5PX 0.00095 0.00104 -0.00062 -0.00104 0.00173
|
||
|
95 5PY 0.00095 0.00104 -0.00104 -0.00062 0.00252
|
||
|
96 5PZ -0.00095 -0.00062 0.00104 0.00104 -0.00173
|
||
|
97 6PX 0.00382 0.00429 -0.00173 -0.00429 -0.01281
|
||
|
98 6PY 0.00382 0.00429 -0.00429 -0.00173 -0.00410
|
||
|
99 6PZ -0.00382 -0.00173 0.00429 0.00429 0.01281
|
||
|
100 7PX 0.00562 0.00912 -0.00626 -0.00912 0.01469
|
||
|
101 7PY 0.00562 0.00912 -0.00912 -0.00626 0.05232
|
||
|
102 7PZ -0.00562 -0.00626 0.00912 0.00912 -0.01469
|
||
|
103 8D 0 0.00000 -0.00005 -0.00003 -0.00003 0.00024
|
||
|
104 8D+1 -0.00016 -0.00027 0.00027 0.00033 -0.00061
|
||
|
105 8D-1 -0.00016 -0.00027 0.00033 0.00027 -0.00001
|
||
|
106 8D+2 0.00000 0.00000 0.00004 -0.00004 0.00042
|
||
|
107 8D-2 0.00016 0.00033 -0.00027 -0.00027 0.00001
|
||
|
108 9D 0 0.00000 -0.00051 -0.00026 -0.00026 -0.00225
|
||
|
109 9D+1 -0.00086 -0.00002 0.00002 0.00086 0.00516
|
||
|
110 9D-1 -0.00086 -0.00002 0.00086 0.00002 0.00065
|
||
|
111 9D+2 0.00000 0.00000 0.00044 -0.00044 -0.00389
|
||
|
112 9D-2 0.00086 0.00086 -0.00002 -0.00002 -0.00065
|
||
|
113 10F 0 0.00004 -0.00012 0.00007 0.00007 -0.00030
|
||
|
114 10F+1 0.00002 -0.00016 0.00008 -0.00008 -0.00004
|
||
|
115 10F-1 0.00002 -0.00016 -0.00008 0.00008 -0.00003
|
||
|
116 10F+2 0.00000 0.00000 -0.00015 0.00015 -0.00019
|
||
|
117 10F-2 -0.00006 0.00009 -0.00009 -0.00009 0.00004
|
||
|
118 10F+3 -0.00003 -0.00004 -0.00010 -0.00015 0.00035
|
||
|
119 10F-3 0.00003 0.00004 0.00015 0.00010 -0.00004
|
||
|
120 4 H 1S 0.02854 -0.03681 -0.03681 0.03681 -0.01285
|
||
|
121 2S 0.07233 -0.09648 -0.09648 0.09648 -0.03531
|
||
|
122 3S 0.10870 -0.17349 -0.17349 0.17349 -0.09443
|
||
|
123 4S 0.03061 -0.08439 -0.08439 0.08439 -1.26344
|
||
|
124 5PX 0.00095 -0.00104 -0.00062 0.00104 -0.00173
|
||
|
125 5PY -0.00095 0.00104 0.00104 -0.00062 0.00252
|
||
|
126 5PZ 0.00095 -0.00062 -0.00104 0.00104 -0.00173
|
||
|
127 6PX 0.00382 -0.00429 -0.00173 0.00429 0.01281
|
||
|
128 6PY -0.00382 0.00429 0.00429 -0.00173 -0.00410
|
||
|
129 6PZ 0.00382 -0.00173 -0.00429 0.00429 0.01281
|
||
|
130 7PX 0.00562 -0.00912 -0.00626 0.00912 -0.01469
|
||
|
131 7PY -0.00562 0.00912 0.00912 -0.00626 0.05232
|
||
|
132 7PZ 0.00562 -0.00626 -0.00912 0.00912 -0.01469
|
||
|
133 8D 0 0.00000 0.00005 -0.00003 0.00003 -0.00024
|
||
|
134 8D+1 0.00016 -0.00027 -0.00027 0.00033 -0.00061
|
||
|
135 8D-1 -0.00016 0.00027 0.00033 -0.00027 0.00001
|
||
|
136 8D+2 0.00000 0.00000 0.00004 0.00004 -0.00042
|
||
|
137 8D-2 -0.00016 0.00033 0.00027 -0.00027 0.00001
|
||
|
138 9D 0 0.00000 0.00051 -0.00026 0.00026 0.00225
|
||
|
139 9D+1 0.00086 -0.00002 -0.00002 0.00086 0.00516
|
||
|
140 9D-1 -0.00086 0.00002 0.00086 -0.00002 -0.00065
|
||
|
141 9D+2 0.00000 0.00000 0.00044 0.00044 0.00389
|
||
|
142 9D-2 -0.00086 0.00086 0.00002 -0.00002 -0.00065
|
||
|
143 10F 0 -0.00004 -0.00012 -0.00007 0.00007 -0.00030
|
||
|
144 10F+1 0.00002 0.00016 0.00008 0.00008 0.00004
|
||
|
145 10F-1 -0.00002 -0.00016 0.00008 0.00008 -0.00003
|
||
|
146 10F+2 0.00000 0.00000 0.00015 0.00015 -0.00019
|
||
|
147 10F-2 -0.00006 -0.00009 -0.00009 0.00009 -0.00004
|
||
|
148 10F+3 -0.00003 0.00004 -0.00010 0.00015 -0.00035
|
||
|
149 10F-3 -0.00003 0.00004 -0.00015 0.00010 -0.00004
|
||
|
150 5 H 1S 0.02854 -0.03681 0.03681 -0.03681 0.01285
|
||
|
151 2S 0.07233 -0.09648 0.09648 -0.09648 0.03531
|
||
|
152 3S 0.10870 -0.17349 0.17349 -0.17349 0.09443
|
||
|
153 4S 0.03061 -0.08439 0.08439 -0.08439 1.26344
|
||
|
154 5PX -0.00095 0.00104 -0.00062 0.00104 -0.00173
|
||
|
155 5PY 0.00095 -0.00104 0.00104 -0.00062 0.00252
|
||
|
156 5PZ 0.00095 -0.00062 0.00104 -0.00104 0.00173
|
||
|
157 6PX -0.00382 0.00429 -0.00173 0.00429 0.01281
|
||
|
158 6PY 0.00382 -0.00429 0.00429 -0.00173 -0.00410
|
||
|
159 6PZ 0.00382 -0.00173 0.00429 -0.00429 -0.01281
|
||
|
160 7PX -0.00562 0.00912 -0.00626 0.00912 -0.01469
|
||
|
161 7PY 0.00562 -0.00912 0.00912 -0.00626 0.05232
|
||
|
162 7PZ 0.00562 -0.00626 0.00912 -0.00912 0.01469
|
||
|
163 8D 0 0.00000 0.00005 0.00003 -0.00003 0.00024
|
||
|
164 8D+1 -0.00016 0.00027 -0.00027 0.00033 -0.00061
|
||
|
165 8D-1 0.00016 -0.00027 0.00033 -0.00027 0.00001
|
||
|
166 8D+2 0.00000 0.00000 -0.00004 -0.00004 0.00042
|
||
|
167 8D-2 -0.00016 0.00033 -0.00027 0.00027 -0.00001
|
||
|
168 9D 0 0.00000 0.00051 0.00026 -0.00026 -0.00225
|
||
|
169 9D+1 -0.00086 0.00002 -0.00002 0.00086 0.00516
|
||
|
170 9D-1 0.00086 -0.00002 0.00086 -0.00002 -0.00065
|
||
|
171 9D+2 0.00000 0.00000 -0.00044 -0.00044 -0.00389
|
||
|
172 9D-2 -0.00086 0.00086 -0.00002 0.00002 0.00065
|
||
|
173 10F 0 -0.00004 -0.00012 0.00007 -0.00007 0.00030
|
||
|
174 10F+1 -0.00002 -0.00016 0.00008 0.00008 0.00004
|
||
|
175 10F-1 0.00002 0.00016 0.00008 0.00008 -0.00003
|
||
|
176 10F+2 0.00000 0.00000 -0.00015 -0.00015 0.00019
|
||
|
177 10F-2 -0.00006 -0.00009 0.00009 -0.00009 0.00004
|
||
|
178 10F+3 0.00003 -0.00004 -0.00010 0.00015 -0.00035
|
||
|
179 10F-3 0.00003 -0.00004 -0.00015 0.00010 -0.00004
|
||
|
11 12 13 14 15
|
||
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 0.12227 0.12227 0.14565 0.21280 0.21280
|
||
|
1 1 Si 1S 0.00000 0.00000 0.03527 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.08251 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.19434 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.42227 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 2.30375 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 3.25067 0.00000 0.00000
|
||
|
7 7PX -0.03480 0.00000 0.00000 0.00000 -0.15263
|
||
|
8 7PY 0.00000 0.00000 0.00000 -0.15263 0.00000
|
||
|
9 7PZ 0.00000 -0.03480 0.00000 0.00000 0.00000
|
||
|
10 8PX -0.00544 0.00000 0.00000 0.00000 -0.01987
|
||
|
11 8PY 0.00000 0.00000 0.00000 -0.01987 0.00000
|
||
|
12 8PZ 0.00000 -0.00544 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.05974 0.00000 0.00000 0.00000 0.14926
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.14926 0.00000
|
||
|
15 9PZ 0.00000 0.05974 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.10676 0.00000 0.00000 0.00000 2.60683
|
||
|
17 10PY 0.00000 0.00000 0.00000 2.60683 0.00000
|
||
|
18 10PZ 0.00000 0.10676 0.00000 0.00000 0.00000
|
||
|
19 11PX 2.34534 0.00000 0.00000 0.00000 -0.12779
|
||
|
20 11PY 0.00000 0.00000 0.00000 -0.12779 0.00000
|
||
|
21 11PZ 0.00000 2.34534 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 0.38057 0.00000
|
||
|
24 12D-1 0.34329 0.00000 0.00000 0.00000 0.38057
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.34329 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 0.53141 0.00000
|
||
|
29 13D-1 -0.10568 0.00000 0.00000 0.00000 0.53141
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 -0.10568 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 -0.05744 0.00000
|
||
|
34 14D-1 -0.02877 0.00000 0.00000 0.00000 -0.05744
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 -0.02877 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.06842 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.04190 0.00000 0.00000 0.00000 0.09864
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.09864 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.11383 0.00000 0.00000
|
||
|
42 15F+3 -0.05409 0.00000 0.00000 0.00000 -0.12734
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.12734 0.00000
|
||
|
44 16F 0 0.00000 0.02221 0.00000 0.00000 0.00000
|
||
|
45 16F+1 -0.01360 0.00000 0.00000 0.00000 0.02944
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.02944 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.04796 0.00000 0.00000
|
||
|
49 16F+3 0.01756 0.00000 0.00000 0.00000 -0.03801
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.03801 0.00000
|
||
|
51 17G 0 0.00000 0.00000 -0.00648 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 -0.01984 0.00000
|
||
|
53 17G-1 0.00470 0.00000 0.00000 0.00000 -0.01984
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 -0.01329 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 -0.05250 0.00000
|
||
|
57 17G-3 -0.01243 0.00000 0.00000 0.00000 0.05250
|
||
|
58 17G+4 0.00000 0.00000 -0.00548 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.01285 -0.01285 -0.00084 0.00418 0.00418
|
||
|
61 2S -0.03531 -0.03531 -0.02263 0.00561 0.00561
|
||
|
62 3S -0.09443 -0.09443 -0.18597 -0.59395 -0.59395
|
||
|
63 4S -1.26344 -1.26344 -1.56073 -1.17688 -1.17688
|
||
|
64 5PX 0.00252 0.00173 0.00099 -0.00196 0.00033
|
||
|
65 5PY 0.00173 0.00173 0.00099 0.00033 -0.00196
|
||
|
66 5PZ 0.00173 0.00252 0.00099 -0.00196 -0.00196
|
||
|
67 6PX -0.00410 -0.01281 -0.01615 -0.00086 -0.00091
|
||
|
68 6PY -0.01281 -0.01281 -0.01615 -0.00091 -0.00086
|
||
|
69 6PZ -0.01281 -0.00410 -0.01615 -0.00086 -0.00086
|
||
|
70 7PX 0.05232 0.01469 0.15618 0.23213 0.23765
|
||
|
71 7PY 0.01469 0.01469 0.15618 0.23765 0.23213
|
||
|
72 7PZ 0.01469 0.05232 0.15618 0.23213 0.23213
|
||
|
73 8D 0 -0.00024 0.00049 0.00000 0.00059 0.00059
|
||
|
74 8D+1 -0.00001 -0.00001 0.00244 0.00353 0.00236
|
||
|
75 8D-1 -0.00061 -0.00001 0.00244 0.00236 0.00353
|
||
|
76 8D+2 0.00042 0.00000 0.00000 0.00101 -0.00101
|
||
|
77 8D-2 -0.00001 -0.00061 0.00244 0.00236 0.00236
|
||
|
78 9D 0 0.00225 -0.00449 0.00000 -0.00262 -0.00262
|
||
|
79 9D+1 0.00065 0.00065 -0.01811 -0.03124 -0.02595
|
||
|
80 9D-1 0.00516 0.00065 -0.01811 -0.02595 -0.03124
|
||
|
81 9D+2 -0.00389 0.00000 0.00000 -0.00453 0.00453
|
||
|
82 9D-2 0.00065 0.00516 -0.01811 -0.02595 -0.02595
|
||
|
83 10F 0 0.00030 0.00005 -0.00063 -0.00070 -0.00070
|
||
|
84 10F+1 -0.00003 -0.00033 0.00039 0.00021 0.00026
|
||
|
85 10F-1 -0.00004 -0.00033 0.00039 0.00026 0.00021
|
||
|
86 10F+2 -0.00019 0.00000 0.00000 -0.00027 0.00027
|
||
|
87 10F-2 -0.00004 -0.00004 0.00094 0.00118 0.00118
|
||
|
88 10F+3 0.00004 0.00012 -0.00050 -0.00072 -0.00034
|
||
|
89 10F-3 -0.00035 -0.00012 0.00050 0.00034 0.00072
|
||
|
90 3 H 1S 0.01285 -0.01285 -0.00084 -0.00418 -0.00418
|
||
|
91 2S 0.03531 -0.03531 -0.02263 -0.00561 -0.00561
|
||
|
92 3S 0.09443 -0.09443 -0.18597 0.59395 0.59395
|
||
|
93 4S 1.26344 -1.26344 -1.56073 1.17688 1.17688
|
||
|
94 5PX 0.00252 -0.00173 -0.00099 -0.00196 0.00033
|
||
|
95 5PY 0.00173 -0.00173 -0.00099 0.00033 -0.00196
|
||
|
96 5PZ -0.00173 0.00252 0.00099 0.00196 0.00196
|
||
|
97 6PX -0.00410 0.01281 0.01615 -0.00086 -0.00091
|
||
|
98 6PY -0.01281 0.01281 0.01615 -0.00091 -0.00086
|
||
|
99 6PZ 0.01281 -0.00410 -0.01615 0.00086 0.00086
|
||
|
100 7PX 0.05232 -0.01469 -0.15618 0.23213 0.23765
|
||
|
101 7PY 0.01469 -0.01469 -0.15618 0.23765 0.23213
|
||
|
102 7PZ -0.01469 0.05232 0.15618 -0.23213 -0.23213
|
||
|
103 8D 0 0.00024 0.00049 0.00000 -0.00059 -0.00059
|
||
|
104 8D+1 -0.00001 0.00001 -0.00244 0.00353 0.00236
|
||
|
105 8D-1 -0.00061 0.00001 -0.00244 0.00236 0.00353
|
||
|
106 8D+2 -0.00042 0.00000 0.00000 -0.00101 0.00101
|
||
|
107 8D-2 0.00001 -0.00061 0.00244 -0.00236 -0.00236
|
||
|
108 9D 0 -0.00225 -0.00449 0.00000 0.00262 0.00262
|
||
|
109 9D+1 0.00065 -0.00065 0.01811 -0.03124 -0.02595
|
||
|
110 9D-1 0.00516 -0.00065 0.01811 -0.02595 -0.03124
|
||
|
111 9D+2 0.00389 0.00000 0.00000 0.00453 -0.00453
|
||
|
112 9D-2 -0.00065 0.00516 -0.01811 0.02595 0.02595
|
||
|
113 10F 0 -0.00030 0.00005 -0.00063 0.00070 0.00070
|
||
|
114 10F+1 -0.00003 0.00033 -0.00039 0.00021 0.00026
|
||
|
115 10F-1 -0.00004 0.00033 -0.00039 0.00026 0.00021
|
||
|
116 10F+2 0.00019 0.00000 0.00000 0.00027 -0.00027
|
||
|
117 10F-2 0.00004 -0.00004 0.00094 -0.00118 -0.00118
|
||
|
118 10F+3 0.00004 -0.00012 0.00050 -0.00072 -0.00034
|
||
|
119 10F-3 -0.00035 0.00012 -0.00050 0.00034 0.00072
|
||
|
120 4 H 1S 0.01285 0.01285 -0.00084 0.00418 -0.00418
|
||
|
121 2S 0.03531 0.03531 -0.02263 0.00561 -0.00561
|
||
|
122 3S 0.09443 0.09443 -0.18597 -0.59395 0.59395
|
||
|
123 4S 1.26344 1.26344 -1.56073 -1.17688 1.17688
|
||
|
124 5PX 0.00252 0.00173 -0.00099 0.00196 0.00033
|
||
|
125 5PY -0.00173 -0.00173 0.00099 0.00033 0.00196
|
||
|
126 5PZ 0.00173 0.00252 -0.00099 0.00196 -0.00196
|
||
|
127 6PX -0.00410 -0.01281 0.01615 0.00086 -0.00091
|
||
|
128 6PY 0.01281 0.01281 -0.01615 -0.00091 0.00086
|
||
|
129 6PZ -0.01281 -0.00410 0.01615 0.00086 -0.00086
|
||
|
130 7PX 0.05232 0.01469 -0.15618 -0.23213 0.23765
|
||
|
131 7PY -0.01469 -0.01469 0.15618 0.23765 -0.23213
|
||
|
132 7PZ 0.01469 0.05232 -0.15618 -0.23213 0.23213
|
||
|
133 8D 0 0.00024 -0.00049 0.00000 0.00059 -0.00059
|
||
|
134 8D+1 0.00001 0.00001 0.00244 0.00353 -0.00236
|
||
|
135 8D-1 -0.00061 -0.00001 -0.00244 -0.00236 0.00353
|
||
|
136 8D+2 -0.00042 0.00000 0.00000 0.00101 0.00101
|
||
|
137 8D-2 -0.00001 -0.00061 -0.00244 -0.00236 0.00236
|
||
|
138 9D 0 -0.00225 0.00449 0.00000 -0.00262 0.00262
|
||
|
139 9D+1 -0.00065 -0.00065 -0.01811 -0.03124 0.02595
|
||
|
140 9D-1 0.00516 0.00065 0.01811 0.02595 -0.03124
|
||
|
141 9D+2 0.00389 0.00000 0.00000 -0.00453 -0.00453
|
||
|
142 9D-2 0.00065 0.00516 0.01811 0.02595 -0.02595
|
||
|
143 10F 0 0.00030 0.00005 0.00063 0.00070 -0.00070
|
||
|
144 10F+1 -0.00003 -0.00033 -0.00039 -0.00021 0.00026
|
||
|
145 10F-1 0.00004 0.00033 0.00039 0.00026 -0.00021
|
||
|
146 10F+2 -0.00019 0.00000 0.00000 0.00027 0.00027
|
||
|
147 10F-2 0.00004 0.00004 0.00094 0.00118 -0.00118
|
||
|
148 10F+3 0.00004 0.00012 0.00050 0.00072 -0.00034
|
||
|
149 10F-3 0.00035 0.00012 0.00050 0.00034 -0.00072
|
||
|
150 5 H 1S -0.01285 0.01285 -0.00084 -0.00418 0.00418
|
||
|
151 2S -0.03531 0.03531 -0.02263 -0.00561 0.00561
|
||
|
152 3S -0.09443 0.09443 -0.18597 0.59395 -0.59395
|
||
|
153 4S -1.26344 1.26344 -1.56073 1.17688 -1.17688
|
||
|
154 5PX 0.00252 -0.00173 0.00099 0.00196 0.00033
|
||
|
155 5PY -0.00173 0.00173 -0.00099 0.00033 0.00196
|
||
|
156 5PZ -0.00173 0.00252 -0.00099 -0.00196 0.00196
|
||
|
157 6PX -0.00410 0.01281 -0.01615 0.00086 -0.00091
|
||
|
158 6PY 0.01281 -0.01281 0.01615 -0.00091 0.00086
|
||
|
159 6PZ 0.01281 -0.00410 0.01615 -0.00086 0.00086
|
||
|
160 7PX 0.05232 -0.01469 0.15618 -0.23213 0.23765
|
||
|
161 7PY -0.01469 0.01469 -0.15618 0.23765 -0.23213
|
||
|
162 7PZ -0.01469 0.05232 -0.15618 0.23213 -0.23213
|
||
|
163 8D 0 -0.00024 -0.00049 0.00000 -0.00059 0.00059
|
||
|
164 8D+1 0.00001 -0.00001 -0.00244 0.00353 -0.00236
|
||
|
165 8D-1 -0.00061 0.00001 0.00244 -0.00236 0.00353
|
||
|
166 8D+2 0.00042 0.00000 0.00000 -0.00101 -0.00101
|
||
|
167 8D-2 0.00001 -0.00061 -0.00244 0.00236 -0.00236
|
||
|
168 9D 0 0.00225 0.00449 0.00000 0.00262 -0.00262
|
||
|
169 9D+1 -0.00065 0.00065 0.01811 -0.03124 0.02595
|
||
|
170 9D-1 0.00516 -0.00065 -0.01811 0.02595 -0.03124
|
||
|
171 9D+2 -0.00389 0.00000 0.00000 0.00453 0.00453
|
||
|
172 9D-2 -0.00065 0.00516 0.01811 -0.02595 0.02595
|
||
|
173 10F 0 -0.00030 0.00005 0.00063 -0.00070 0.00070
|
||
|
174 10F+1 -0.00003 0.00033 0.00039 -0.00021 0.00026
|
||
|
175 10F-1 0.00004 -0.00033 -0.00039 0.00026 -0.00021
|
||
|
176 10F+2 0.00019 0.00000 0.00000 -0.00027 -0.00027
|
||
|
177 10F-2 -0.00004 0.00004 0.00094 -0.00118 0.00118
|
||
|
178 10F+3 0.00004 -0.00012 -0.00050 0.00072 -0.00034
|
||
|
179 10F-3 0.00035 -0.00012 -0.00050 0.00034 -0.00072
|
||
|
16 17 18 19 20
|
||
|
(T2)--V (E)--V (E)--V (A1)--V (T2)--V
|
||
|
Eigenvalues -- 0.21280 0.26077 0.26077 0.31848 0.32896
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00333 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.02424 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.05911 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.27135 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -1.84488 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 9.81934 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.02471
|
||
|
9 7PZ -0.15263 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 -0.02852
|
||
|
12 8PZ -0.01987 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 -0.00253
|
||
|
15 9PZ 0.14926 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 2.40314
|
||
|
18 10PZ 2.60683 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 3.49495
|
||
|
21 11PZ -0.12779 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 -0.46653 1.01159 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 2.76478
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 1.01159 0.46653 0.00000 0.00000
|
||
|
26 12D-2 0.38057 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.04438 -0.09623 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.58376
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 -0.09623 -0.04438 0.00000 0.00000
|
||
|
31 13D-2 0.53141 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 -0.04947 0.10727 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.05752
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.10727 0.04947 0.00000 0.00000
|
||
|
36 14D-2 -0.05744 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.16108 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 0.31495
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.38630 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 0.40660
|
||
|
44 16F 0 -0.04808 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 0.00897
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 -0.05490 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 0.01158
|
||
|
51 17G 0 0.00000 0.00111 -0.00240 -0.01718 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 -0.01276
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00372 0.00172 0.00000 0.00000
|
||
|
55 17G-2 0.05612 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.03376
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 -0.00131 0.00284 -0.01452 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00418 0.00000 0.00000 -0.02374 0.01408
|
||
|
61 2S 0.00561 0.00000 0.00000 -0.01303 0.09990
|
||
|
62 3S -0.59395 0.00000 0.00000 -0.71080 -1.07265
|
||
|
63 4S -1.17688 0.00000 0.00000 -2.25507 -3.21022
|
||
|
64 5PX -0.00196 -0.00108 0.00010 0.00179 0.00197
|
||
|
65 5PY -0.00196 0.00063 0.00089 0.00179 0.00126
|
||
|
66 5PZ 0.00033 0.00045 -0.00099 0.00179 0.00197
|
||
|
67 6PX -0.00086 0.02282 -0.00209 -0.01081 -0.00951
|
||
|
68 6PY -0.00086 -0.01322 -0.01872 -0.01081 -0.02437
|
||
|
69 6PZ -0.00091 -0.00960 0.02081 -0.01081 -0.00951
|
||
|
70 7PX 0.23213 -0.04459 0.00409 0.09603 0.30375
|
||
|
71 7PY 0.23213 0.02584 0.03657 0.09603 0.41470
|
||
|
72 7PZ 0.23765 0.01875 -0.04067 0.09603 0.30375
|
||
|
73 8D 0 -0.00117 0.00002 -0.00004 0.00000 -0.00090
|
||
|
74 8D+1 0.00236 -0.00067 -0.00095 -0.00076 0.00106
|
||
|
75 8D-1 0.00236 0.00116 -0.00011 -0.00076 0.00316
|
||
|
76 8D+2 0.00000 -0.00004 -0.00002 0.00000 -0.00156
|
||
|
77 8D-2 0.00353 -0.00049 0.00106 -0.00076 0.00316
|
||
|
78 9D 0 0.00523 0.00191 -0.00415 0.00000 0.00229
|
||
|
79 9D+1 -0.02595 0.00037 0.00052 0.00278 -0.01688
|
||
|
80 9D-1 -0.02595 -0.00063 0.00006 0.00278 -0.02941
|
||
|
81 9D+2 0.00000 -0.00415 -0.00191 0.00000 0.00396
|
||
|
82 9D-2 -0.03124 0.00027 -0.00058 0.00278 -0.02941
|
||
|
83 10F 0 -0.00043 -0.00012 0.00026 -0.00074 -0.00058
|
||
|
84 10F+1 0.00065 -0.00005 0.00146 0.00045 0.00059
|
||
|
85 10F-1 0.00065 -0.00108 0.00098 0.00045 0.00136
|
||
|
86 10F+2 0.00000 0.00166 0.00077 0.00000 0.00030
|
||
|
87 10F-2 0.00118 0.00000 0.00000 0.00022 0.00344
|
||
|
88 10F+3 -0.00039 0.00033 0.00110 -0.00058 -0.00028
|
||
|
89 10F-3 0.00039 0.00105 -0.00046 0.00058 0.00176
|
||
|
90 3 H 1S 0.00418 0.00000 0.00000 -0.02374 -0.01408
|
||
|
91 2S 0.00561 0.00000 0.00000 -0.01303 -0.09990
|
||
|
92 3S -0.59395 0.00000 0.00000 -0.71080 1.07265
|
||
|
93 4S -1.17688 0.00000 0.00000 -2.25507 3.21022
|
||
|
94 5PX 0.00196 0.00108 -0.00010 -0.00179 0.00197
|
||
|
95 5PY 0.00196 -0.00063 -0.00089 -0.00179 0.00126
|
||
|
96 5PZ 0.00033 0.00045 -0.00099 0.00179 -0.00197
|
||
|
97 6PX 0.00086 -0.02282 0.00209 0.01081 -0.00951
|
||
|
98 6PY 0.00086 0.01322 0.01872 0.01081 -0.02437
|
||
|
99 6PZ -0.00091 -0.00960 0.02081 -0.01081 0.00951
|
||
|
100 7PX -0.23213 0.04459 -0.00409 -0.09603 0.30375
|
||
|
101 7PY -0.23213 -0.02584 -0.03657 -0.09603 0.41470
|
||
|
102 7PZ 0.23765 0.01875 -0.04067 0.09603 -0.30375
|
||
|
103 8D 0 -0.00117 0.00002 -0.00004 0.00000 0.00090
|
||
|
104 8D+1 -0.00236 0.00067 0.00095 0.00076 0.00106
|
||
|
105 8D-1 -0.00236 -0.00116 0.00011 0.00076 0.00316
|
||
|
106 8D+2 0.00000 -0.00004 -0.00002 0.00000 0.00156
|
||
|
107 8D-2 0.00353 -0.00049 0.00106 -0.00076 -0.00316
|
||
|
108 9D 0 0.00523 0.00191 -0.00415 0.00000 -0.00229
|
||
|
109 9D+1 0.02595 -0.00037 -0.00052 -0.00278 -0.01688
|
||
|
110 9D-1 0.02595 0.00063 -0.00006 -0.00278 -0.02941
|
||
|
111 9D+2 0.00000 -0.00415 -0.00191 0.00000 -0.00396
|
||
|
112 9D-2 -0.03124 0.00027 -0.00058 0.00278 0.02941
|
||
|
113 10F 0 -0.00043 -0.00012 0.00026 -0.00074 0.00058
|
||
|
114 10F+1 -0.00065 0.00005 -0.00146 -0.00045 0.00059
|
||
|
115 10F-1 -0.00065 0.00108 -0.00098 -0.00045 0.00136
|
||
|
116 10F+2 0.00000 0.00166 0.00077 0.00000 -0.00030
|
||
|
117 10F-2 0.00118 0.00000 0.00000 0.00022 -0.00344
|
||
|
118 10F+3 0.00039 -0.00033 -0.00110 0.00058 -0.00028
|
||
|
119 10F-3 -0.00039 -0.00105 0.00046 -0.00058 0.00176
|
||
|
120 4 H 1S -0.00418 0.00000 0.00000 -0.02374 0.01408
|
||
|
121 2S -0.00561 0.00000 0.00000 -0.01303 0.09990
|
||
|
122 3S 0.59395 0.00000 0.00000 -0.71080 -1.07265
|
||
|
123 4S 1.17688 0.00000 0.00000 -2.25507 -3.21022
|
||
|
124 5PX -0.00196 0.00108 -0.00010 -0.00179 -0.00197
|
||
|
125 5PY 0.00196 0.00063 0.00089 0.00179 0.00126
|
||
|
126 5PZ 0.00033 -0.00045 0.00099 -0.00179 -0.00197
|
||
|
127 6PX -0.00086 -0.02282 0.00209 0.01081 0.00951
|
||
|
128 6PY 0.00086 -0.01322 -0.01872 -0.01081 -0.02437
|
||
|
129 6PZ -0.00091 0.00960 -0.02081 0.01081 0.00951
|
||
|
130 7PX 0.23213 0.04459 -0.00409 -0.09603 -0.30375
|
||
|
131 7PY -0.23213 0.02584 0.03657 0.09603 0.41470
|
||
|
132 7PZ 0.23765 -0.01875 0.04067 -0.09603 -0.30375
|
||
|
133 8D 0 0.00117 0.00002 -0.00004 0.00000 -0.00090
|
||
|
134 8D+1 -0.00236 -0.00067 -0.00095 -0.00076 0.00106
|
||
|
135 8D-1 0.00236 -0.00116 0.00011 0.00076 -0.00316
|
||
|
136 8D+2 0.00000 -0.00004 -0.00002 0.00000 -0.00156
|
||
|
137 8D-2 0.00353 0.00049 -0.00106 0.00076 -0.00316
|
||
|
138 9D 0 -0.00523 0.00191 -0.00415 0.00000 0.00229
|
||
|
139 9D+1 0.02595 0.00037 0.00052 0.00278 -0.01688
|
||
|
140 9D-1 -0.02595 0.00063 -0.00006 -0.00278 0.02941
|
||
|
141 9D+2 0.00000 -0.00415 -0.00191 0.00000 0.00396
|
||
|
142 9D-2 -0.03124 -0.00027 0.00058 -0.00278 0.02941
|
||
|
143 10F 0 -0.00043 0.00012 -0.00026 0.00074 0.00058
|
||
|
144 10F+1 0.00065 0.00005 -0.00146 -0.00045 -0.00059
|
||
|
145 10F-1 -0.00065 -0.00108 0.00098 0.00045 0.00136
|
||
|
146 10F+2 0.00000 -0.00166 -0.00077 0.00000 -0.00030
|
||
|
147 10F-2 -0.00118 0.00000 0.00000 0.00022 0.00344
|
||
|
148 10F+3 -0.00039 -0.00033 -0.00110 0.00058 0.00028
|
||
|
149 10F-3 -0.00039 0.00105 -0.00046 0.00058 0.00176
|
||
|
150 5 H 1S -0.00418 0.00000 0.00000 -0.02374 -0.01408
|
||
|
151 2S -0.00561 0.00000 0.00000 -0.01303 -0.09990
|
||
|
152 3S 0.59395 0.00000 0.00000 -0.71080 1.07265
|
||
|
153 4S 1.17688 0.00000 0.00000 -2.25507 3.21022
|
||
|
154 5PX 0.00196 -0.00108 0.00010 0.00179 -0.00197
|
||
|
155 5PY -0.00196 -0.00063 -0.00089 -0.00179 0.00126
|
||
|
156 5PZ 0.00033 -0.00045 0.00099 -0.00179 0.00197
|
||
|
157 6PX 0.00086 0.02282 -0.00209 -0.01081 0.00951
|
||
|
158 6PY -0.00086 0.01322 0.01872 0.01081 -0.02437
|
||
|
159 6PZ -0.00091 0.00960 -0.02081 0.01081 -0.00951
|
||
|
160 7PX -0.23213 -0.04459 0.00409 0.09603 -0.30375
|
||
|
161 7PY 0.23213 -0.02584 -0.03657 -0.09603 0.41470
|
||
|
162 7PZ 0.23765 -0.01875 0.04067 -0.09603 0.30375
|
||
|
163 8D 0 0.00117 0.00002 -0.00004 0.00000 0.00090
|
||
|
164 8D+1 0.00236 0.00067 0.00095 0.00076 0.00106
|
||
|
165 8D-1 -0.00236 0.00116 -0.00011 -0.00076 -0.00316
|
||
|
166 8D+2 0.00000 -0.00004 -0.00002 0.00000 0.00156
|
||
|
167 8D-2 0.00353 0.00049 -0.00106 0.00076 0.00316
|
||
|
168 9D 0 -0.00523 0.00191 -0.00415 0.00000 -0.00229
|
||
|
169 9D+1 -0.02595 -0.00037 -0.00052 -0.00278 -0.01688
|
||
|
170 9D-1 0.02595 -0.00063 0.00006 0.00278 0.02941
|
||
|
171 9D+2 0.00000 -0.00415 -0.00191 0.00000 -0.00396
|
||
|
172 9D-2 -0.03124 -0.00027 0.00058 -0.00278 -0.02941
|
||
|
173 10F 0 -0.00043 0.00012 -0.00026 0.00074 -0.00058
|
||
|
174 10F+1 -0.00065 -0.00005 0.00146 0.00045 -0.00059
|
||
|
175 10F-1 0.00065 0.00108 -0.00098 -0.00045 0.00136
|
||
|
176 10F+2 0.00000 -0.00166 -0.00077 0.00000 0.00030
|
||
|
177 10F-2 -0.00118 0.00000 0.00000 0.00022 -0.00344
|
||
|
178 10F+3 0.00039 0.00033 0.00110 -0.00058 0.00028
|
||
|
179 10F-3 0.00039 -0.00105 0.00046 -0.00058 0.00176
|
||
|
21 22 23 24 25
|
||
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 0.32896 0.32896 0.46081 0.54890 0.54890
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.04623 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.11539 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.26265 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -1.20066 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 1.98644 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 8.57431 0.00000 0.00000
|
||
|
7 7PX 0.02471 0.00000 0.00000 0.00000 -0.12774
|
||
|
8 7PY 0.00000 0.00000 0.00000 -0.12774 0.00000
|
||
|
9 7PZ 0.00000 0.02471 0.00000 0.00000 0.00000
|
||
|
10 8PX -0.02852 0.00000 0.00000 0.00000 -0.03560
|
||
|
11 8PY 0.00000 0.00000 0.00000 -0.03560 0.00000
|
||
|
12 8PZ 0.00000 -0.02852 0.00000 0.00000 0.00000
|
||
|
13 9PX -0.00253 0.00000 0.00000 0.00000 0.03886
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.03886 0.00000
|
||
|
15 9PZ 0.00000 -0.00253 0.00000 0.00000 0.00000
|
||
|
16 10PX 2.40314 0.00000 0.00000 0.00000 4.29355
|
||
|
17 10PY 0.00000 0.00000 0.00000 4.29355 0.00000
|
||
|
18 10PZ 0.00000 2.40314 0.00000 0.00000 0.00000
|
||
|
19 11PX 3.49495 0.00000 0.00000 0.00000 1.11322
|
||
|
20 11PY 0.00000 0.00000 0.00000 1.11322 0.00000
|
||
|
21 11PZ 0.00000 3.49495 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 3.43798 0.00000
|
||
|
24 12D-1 2.76478 0.00000 0.00000 0.00000 3.43798
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 2.76478 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 0.68227 0.00000
|
||
|
29 13D-1 0.58376 0.00000 0.00000 0.00000 0.68227
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.58376 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 -0.07580 0.00000
|
||
|
34 14D-1 0.05752 0.00000 0.00000 0.00000 -0.07580
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.05752 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.51431 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.31495 0.00000 0.00000 0.00000 0.36755
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.36755 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.72086 0.00000 0.00000
|
||
|
42 15F+3 -0.40660 0.00000 0.00000 0.00000 -0.47451
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.47451 0.00000
|
||
|
44 16F 0 0.00000 -0.01465 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00897 0.00000 0.00000 0.00000 0.03107
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.03107 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.09945 0.00000 0.00000
|
||
|
49 16F+3 -0.01158 0.00000 0.00000 0.00000 -0.04012
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.04012 0.00000
|
||
|
51 17G 0 0.00000 0.00000 -0.03657 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 -0.02993 0.00000
|
||
|
53 17G-1 -0.01276 0.00000 0.00000 0.00000 -0.02993
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.03609 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 -0.07920 0.00000
|
||
|
57 17G-3 0.03376 0.00000 0.00000 0.00000 0.07920
|
||
|
58 17G+4 0.00000 0.00000 -0.03091 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.01408 0.01408 0.03617 -0.03418 -0.03418
|
||
|
61 2S 0.09990 0.09990 0.10104 0.13221 0.13221
|
||
|
62 3S -1.07265 -1.07265 -0.57647 -2.79902 -2.79902
|
||
|
63 4S -3.21022 -3.21022 -2.69505 -1.06623 -1.06623
|
||
|
64 5PX 0.00126 0.00197 0.00800 -0.01351 0.00146
|
||
|
65 5PY 0.00197 0.00197 0.00800 0.00146 -0.01351
|
||
|
66 5PZ 0.00197 0.00126 0.00800 -0.01351 -0.01351
|
||
|
67 6PX -0.02437 -0.00951 -0.03242 0.05945 -0.00575
|
||
|
68 6PY -0.00951 -0.00951 -0.03242 -0.00575 0.05945
|
||
|
69 6PZ -0.00951 -0.02437 -0.03242 0.05945 0.05945
|
||
|
70 7PX 0.41470 0.30375 0.47939 0.18589 0.58488
|
||
|
71 7PY 0.30375 0.30375 0.47939 0.58488 0.18589
|
||
|
72 7PZ 0.30375 0.41470 0.47939 0.18589 0.18589
|
||
|
73 8D 0 -0.00090 0.00181 0.00000 -0.00062 -0.00062
|
||
|
74 8D+1 0.00316 0.00316 0.00393 -0.00130 0.00200
|
||
|
75 8D-1 0.00106 0.00316 0.00393 0.00200 -0.00130
|
||
|
76 8D+2 0.00156 0.00000 0.00000 -0.00108 0.00108
|
||
|
77 8D-2 0.00316 0.00106 0.00393 0.00200 0.00200
|
||
|
78 9D 0 0.00229 -0.00458 0.00000 0.00220 0.00220
|
||
|
79 9D+1 -0.02941 -0.02941 -0.03645 -0.01358 -0.03699
|
||
|
80 9D-1 -0.01688 -0.02941 -0.03645 -0.03699 -0.01358
|
||
|
81 9D+2 -0.00396 0.00000 0.00000 0.00380 -0.00380
|
||
|
82 9D-2 -0.02941 -0.01688 -0.03645 -0.03699 -0.03699
|
||
|
83 10F 0 -0.00058 -0.00222 -0.00204 -0.00038 -0.00038
|
||
|
84 10F+1 0.00136 0.00012 0.00125 0.00026 0.00119
|
||
|
85 10F-1 0.00059 0.00012 0.00125 0.00119 0.00026
|
||
|
86 10F+2 -0.00030 0.00000 0.00000 0.00004 -0.00004
|
||
|
87 10F-2 0.00344 0.00344 0.00226 0.00336 0.00336
|
||
|
88 10F+3 -0.00176 -0.00064 -0.00161 -0.00028 -0.00154
|
||
|
89 10F-3 0.00028 0.00064 0.00161 0.00154 0.00028
|
||
|
90 3 H 1S -0.01408 0.01408 0.03617 0.03418 0.03418
|
||
|
91 2S -0.09990 0.09990 0.10104 -0.13221 -0.13221
|
||
|
92 3S 1.07265 -1.07265 -0.57647 2.79902 2.79902
|
||
|
93 4S 3.21022 -3.21022 -2.69505 1.06623 1.06623
|
||
|
94 5PX 0.00126 -0.00197 -0.00800 -0.01351 0.00146
|
||
|
95 5PY 0.00197 -0.00197 -0.00800 0.00146 -0.01351
|
||
|
96 5PZ -0.00197 0.00126 0.00800 0.01351 0.01351
|
||
|
97 6PX -0.02437 0.00951 0.03242 0.05945 -0.00575
|
||
|
98 6PY -0.00951 0.00951 0.03242 -0.00575 0.05945
|
||
|
99 6PZ 0.00951 -0.02437 -0.03242 -0.05945 -0.05945
|
||
|
100 7PX 0.41470 -0.30375 -0.47939 0.18589 0.58488
|
||
|
101 7PY 0.30375 -0.30375 -0.47939 0.58488 0.18589
|
||
|
102 7PZ -0.30375 0.41470 0.47939 -0.18589 -0.18589
|
||
|
103 8D 0 0.00090 0.00181 0.00000 0.00062 0.00062
|
||
|
104 8D+1 0.00316 -0.00316 -0.00393 -0.00130 0.00200
|
||
|
105 8D-1 0.00106 -0.00316 -0.00393 0.00200 -0.00130
|
||
|
106 8D+2 -0.00156 0.00000 0.00000 0.00108 -0.00108
|
||
|
107 8D-2 -0.00316 0.00106 0.00393 -0.00200 -0.00200
|
||
|
108 9D 0 -0.00229 -0.00458 0.00000 -0.00220 -0.00220
|
||
|
109 9D+1 -0.02941 0.02941 0.03645 -0.01358 -0.03699
|
||
|
110 9D-1 -0.01688 0.02941 0.03645 -0.03699 -0.01358
|
||
|
111 9D+2 0.00396 0.00000 0.00000 -0.00380 0.00380
|
||
|
112 9D-2 0.02941 -0.01688 -0.03645 0.03699 0.03699
|
||
|
113 10F 0 0.00058 -0.00222 -0.00204 0.00038 0.00038
|
||
|
114 10F+1 0.00136 -0.00012 -0.00125 0.00026 0.00119
|
||
|
115 10F-1 0.00059 -0.00012 -0.00125 0.00119 0.00026
|
||
|
116 10F+2 0.00030 0.00000 0.00000 -0.00004 0.00004
|
||
|
117 10F-2 -0.00344 0.00344 0.00226 -0.00336 -0.00336
|
||
|
118 10F+3 -0.00176 0.00064 0.00161 -0.00028 -0.00154
|
||
|
119 10F-3 0.00028 -0.00064 -0.00161 0.00154 0.00028
|
||
|
120 4 H 1S -0.01408 -0.01408 0.03617 -0.03418 0.03418
|
||
|
121 2S -0.09990 -0.09990 0.10104 0.13221 -0.13221
|
||
|
122 3S 1.07265 1.07265 -0.57647 -2.79902 2.79902
|
||
|
123 4S 3.21022 3.21022 -2.69505 -1.06623 1.06623
|
||
|
124 5PX 0.00126 0.00197 -0.00800 0.01351 0.00146
|
||
|
125 5PY -0.00197 -0.00197 0.00800 0.00146 0.01351
|
||
|
126 5PZ 0.00197 0.00126 -0.00800 0.01351 -0.01351
|
||
|
127 6PX -0.02437 -0.00951 0.03242 -0.05945 -0.00575
|
||
|
128 6PY 0.00951 0.00951 -0.03242 -0.00575 -0.05945
|
||
|
129 6PZ -0.00951 -0.02437 0.03242 -0.05945 0.05945
|
||
|
130 7PX 0.41470 0.30375 -0.47939 -0.18589 0.58488
|
||
|
131 7PY -0.30375 -0.30375 0.47939 0.58488 -0.18589
|
||
|
132 7PZ 0.30375 0.41470 -0.47939 -0.18589 0.18589
|
||
|
133 8D 0 0.00090 -0.00181 0.00000 -0.00062 0.00062
|
||
|
134 8D+1 -0.00316 -0.00316 0.00393 -0.00130 -0.00200
|
||
|
135 8D-1 0.00106 0.00316 -0.00393 -0.00200 -0.00130
|
||
|
136 8D+2 -0.00156 0.00000 0.00000 -0.00108 -0.00108
|
||
|
137 8D-2 0.00316 0.00106 -0.00393 -0.00200 0.00200
|
||
|
138 9D 0 -0.00229 0.00458 0.00000 0.00220 -0.00220
|
||
|
139 9D+1 0.02941 0.02941 -0.03645 -0.01358 0.03699
|
||
|
140 9D-1 -0.01688 -0.02941 0.03645 0.03699 -0.01358
|
||
|
141 9D+2 0.00396 0.00000 0.00000 0.00380 0.00380
|
||
|
142 9D-2 -0.02941 -0.01688 0.03645 0.03699 -0.03699
|
||
|
143 10F 0 -0.00058 -0.00222 0.00204 0.00038 -0.00038
|
||
|
144 10F+1 0.00136 0.00012 -0.00125 -0.00026 0.00119
|
||
|
145 10F-1 -0.00059 -0.00012 0.00125 0.00119 -0.00026
|
||
|
146 10F+2 -0.00030 0.00000 0.00000 -0.00004 -0.00004
|
||
|
147 10F-2 -0.00344 -0.00344 0.00226 0.00336 -0.00336
|
||
|
148 10F+3 -0.00176 -0.00064 0.00161 0.00028 -0.00154
|
||
|
149 10F-3 -0.00028 -0.00064 0.00161 0.00154 -0.00028
|
||
|
150 5 H 1S 0.01408 -0.01408 0.03617 0.03418 -0.03418
|
||
|
151 2S 0.09990 -0.09990 0.10104 -0.13221 0.13221
|
||
|
152 3S -1.07265 1.07265 -0.57647 2.79902 -2.79902
|
||
|
153 4S -3.21022 3.21022 -2.69505 1.06623 -1.06623
|
||
|
154 5PX 0.00126 -0.00197 0.00800 0.01351 0.00146
|
||
|
155 5PY -0.00197 0.00197 -0.00800 0.00146 0.01351
|
||
|
156 5PZ -0.00197 0.00126 -0.00800 -0.01351 0.01351
|
||
|
157 6PX -0.02437 0.00951 -0.03242 -0.05945 -0.00575
|
||
|
158 6PY 0.00951 -0.00951 0.03242 -0.00575 -0.05945
|
||
|
159 6PZ 0.00951 -0.02437 0.03242 0.05945 -0.05945
|
||
|
160 7PX 0.41470 -0.30375 0.47939 -0.18589 0.58488
|
||
|
161 7PY -0.30375 0.30375 -0.47939 0.58488 -0.18589
|
||
|
162 7PZ -0.30375 0.41470 -0.47939 0.18589 -0.18589
|
||
|
163 8D 0 -0.00090 -0.00181 0.00000 0.00062 -0.00062
|
||
|
164 8D+1 -0.00316 0.00316 -0.00393 -0.00130 -0.00200
|
||
|
165 8D-1 0.00106 -0.00316 0.00393 -0.00200 -0.00130
|
||
|
166 8D+2 0.00156 0.00000 0.00000 0.00108 0.00108
|
||
|
167 8D-2 -0.00316 0.00106 -0.00393 0.00200 -0.00200
|
||
|
168 9D 0 0.00229 0.00458 0.00000 -0.00220 0.00220
|
||
|
169 9D+1 0.02941 -0.02941 0.03645 -0.01358 0.03699
|
||
|
170 9D-1 -0.01688 0.02941 -0.03645 0.03699 -0.01358
|
||
|
171 9D+2 -0.00396 0.00000 0.00000 -0.00380 -0.00380
|
||
|
172 9D-2 0.02941 -0.01688 0.03645 -0.03699 0.03699
|
||
|
173 10F 0 0.00058 -0.00222 0.00204 -0.00038 0.00038
|
||
|
174 10F+1 0.00136 -0.00012 0.00125 -0.00026 0.00119
|
||
|
175 10F-1 -0.00059 0.00012 -0.00125 0.00119 -0.00026
|
||
|
176 10F+2 0.00030 0.00000 0.00000 0.00004 0.00004
|
||
|
177 10F-2 0.00344 -0.00344 0.00226 -0.00336 0.00336
|
||
|
178 10F+3 -0.00176 0.00064 -0.00161 0.00028 -0.00154
|
||
|
179 10F-3 -0.00028 0.00064 -0.00161 0.00154 -0.00028
|
||
|
26 27 28 29 30
|
||
|
(T2)--V (T1)--V (T1)--V (T1)--V (T2)--V
|
||
|
Eigenvalues -- 0.54890 0.67571 0.67571 0.67571 0.75818
|
||
|
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 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.11402
|
||
|
9 7PZ -0.12774 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 -0.05405
|
||
|
12 8PZ -0.03560 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 -0.33758
|
||
|
15 9PZ 0.03886 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 6.96483
|
||
|
18 10PZ 4.29355 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 1.01157
|
||
|
21 11PZ 1.11322 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 2.79828
|
||
|
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 3.43798 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 1.85389
|
||
|
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 0.68227 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 -0.24338
|
||
|
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 -0.07580 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.60021 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 -0.21629 0.00000 0.00000
|
||
|
39 15F-1 0.00000 -0.21629 0.00000 0.00000 0.59243
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.27358 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.16754 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.16754 0.00000 0.00000 0.76482
|
||
|
44 16F 0 -0.05075 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.03695 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.03695 0.00000 0.00000 0.09013
|
||
|
47 16F+2 0.00000 0.00000 0.00000 -0.04673 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.02862 0.00000 0.00000
|
||
|
50 16F-3 0.00000 -0.02862 0.00000 0.00000 0.11636
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.02160 0.00000 0.00000 -0.05568
|
||
|
53 17G-1 0.00000 0.00000 0.02160 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.08466 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 -0.00816 0.00000 0.00000 -0.14731
|
||
|
57 17G-3 0.00000 0.00000 0.00816 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 -0.02309 0.00000
|
||
|
60 2 H 1S -0.03418 0.00000 0.00000 0.00000 0.00108
|
||
|
61 2S 0.13221 0.00000 0.00000 0.00000 0.12067
|
||
|
62 3S -2.79902 0.00000 0.00000 0.00000 -3.10438
|
||
|
63 4S -1.06623 0.00000 0.00000 0.00000 -2.17605
|
||
|
64 5PX -0.01351 0.02110 0.00000 0.02110 -0.00031
|
||
|
65 5PY -0.01351 0.00000 0.02110 -0.02110 0.01264
|
||
|
66 5PZ 0.00146 -0.02110 -0.02110 0.00000 -0.00031
|
||
|
67 6PX 0.05945 -0.07437 0.00000 -0.07437 0.02017
|
||
|
68 6PY 0.05945 0.00000 -0.07437 0.07437 -0.03186
|
||
|
69 6PZ -0.00575 0.07437 0.07437 0.00000 0.02017
|
||
|
70 7PX 0.18589 0.35722 0.00000 0.35722 0.92282
|
||
|
71 7PY 0.18589 0.00000 0.35722 -0.35722 1.26829
|
||
|
72 7PZ 0.58488 -0.35722 -0.35722 0.00000 0.92282
|
||
|
73 8D 0 0.00125 0.00092 0.00092 0.00000 0.00007
|
||
|
74 8D+1 0.00200 0.00000 0.00116 -0.00116 0.00668
|
||
|
75 8D-1 0.00200 0.00116 0.00000 0.00116 0.00763
|
||
|
76 8D+2 0.00000 -0.00053 0.00053 -0.00106 0.00012
|
||
|
77 8D-2 -0.00130 -0.00116 -0.00116 0.00000 0.00763
|
||
|
78 9D 0 -0.00439 -0.00110 -0.00110 0.00000 -0.00086
|
||
|
79 9D+1 -0.03699 0.00000 -0.00377 0.00377 -0.08493
|
||
|
80 9D-1 -0.03699 -0.00377 0.00000 -0.00377 -0.09235
|
||
|
81 9D+2 0.00000 0.00064 -0.00064 0.00127 -0.00148
|
||
|
82 9D-2 -0.01358 0.00377 0.00377 0.00000 -0.09235
|
||
|
83 10F 0 -0.00195 -0.00129 -0.00129 0.00000 -0.00274
|
||
|
84 10F+1 0.00020 -0.00261 -0.00362 0.00104 0.00077
|
||
|
85 10F-1 0.00020 -0.00362 -0.00261 -0.00104 0.00127
|
||
|
86 10F+2 0.00000 0.00231 -0.00231 0.00458 -0.00115
|
||
|
87 10F-2 0.00336 0.00000 0.00000 0.00000 0.00633
|
||
|
88 10F+3 -0.00032 -0.00040 -0.00280 0.00243 -0.00287
|
||
|
89 10F-3 0.00032 0.00280 0.00040 0.00243 0.00164
|
||
|
90 3 H 1S -0.03418 0.00000 0.00000 0.00000 -0.00108
|
||
|
91 2S 0.13221 0.00000 0.00000 0.00000 -0.12067
|
||
|
92 3S -2.79902 0.00000 0.00000 0.00000 3.10438
|
||
|
93 4S -1.06623 0.00000 0.00000 0.00000 2.17605
|
||
|
94 5PX 0.01351 0.02110 0.00000 -0.02110 -0.00031
|
||
|
95 5PY 0.01351 0.00000 0.02110 0.02110 0.01264
|
||
|
96 5PZ 0.00146 0.02110 0.02110 0.00000 0.00031
|
||
|
97 6PX -0.05945 -0.07437 0.00000 0.07437 0.02017
|
||
|
98 6PY -0.05945 0.00000 -0.07437 -0.07437 -0.03186
|
||
|
99 6PZ -0.00575 -0.07437 -0.07437 0.00000 -0.02017
|
||
|
100 7PX -0.18589 0.35722 0.00000 -0.35722 0.92282
|
||
|
101 7PY -0.18589 0.00000 0.35722 0.35722 1.26829
|
||
|
102 7PZ 0.58488 0.35722 0.35722 0.00000 -0.92282
|
||
|
103 8D 0 0.00125 -0.00092 -0.00092 0.00000 -0.00007
|
||
|
104 8D+1 -0.00200 0.00000 0.00116 0.00116 0.00668
|
||
|
105 8D-1 -0.00200 0.00116 0.00000 -0.00116 0.00763
|
||
|
106 8D+2 0.00000 0.00053 -0.00053 -0.00106 -0.00012
|
||
|
107 8D-2 -0.00130 0.00116 0.00116 0.00000 -0.00763
|
||
|
108 9D 0 -0.00439 0.00110 0.00110 0.00000 0.00086
|
||
|
109 9D+1 0.03699 0.00000 -0.00377 -0.00377 -0.08493
|
||
|
110 9D-1 0.03699 -0.00377 0.00000 0.00377 -0.09235
|
||
|
111 9D+2 0.00000 -0.00064 0.00064 0.00127 0.00148
|
||
|
112 9D-2 -0.01358 -0.00377 -0.00377 0.00000 0.09235
|
||
|
113 10F 0 -0.00195 0.00129 0.00129 0.00000 0.00274
|
||
|
114 10F+1 -0.00020 -0.00261 -0.00362 -0.00104 0.00077
|
||
|
115 10F-1 -0.00020 -0.00362 -0.00261 0.00104 0.00127
|
||
|
116 10F+2 0.00000 -0.00231 0.00231 0.00458 0.00115
|
||
|
117 10F-2 0.00336 0.00000 0.00000 0.00000 -0.00633
|
||
|
118 10F+3 0.00032 -0.00040 -0.00280 -0.00243 -0.00287
|
||
|
119 10F-3 -0.00032 0.00280 0.00040 -0.00243 0.00164
|
||
|
120 4 H 1S 0.03418 0.00000 0.00000 0.00000 0.00108
|
||
|
121 2S -0.13221 0.00000 0.00000 0.00000 0.12067
|
||
|
122 3S 2.79902 0.00000 0.00000 0.00000 -3.10438
|
||
|
123 4S 1.06623 0.00000 0.00000 0.00000 -2.17605
|
||
|
124 5PX -0.01351 -0.02110 0.00000 0.02110 0.00031
|
||
|
125 5PY 0.01351 0.00000 -0.02110 0.02110 0.01264
|
||
|
126 5PZ 0.00146 0.02110 -0.02110 0.00000 0.00031
|
||
|
127 6PX 0.05945 0.07437 0.00000 -0.07437 -0.02017
|
||
|
128 6PY -0.05945 0.00000 0.07437 -0.07437 -0.03186
|
||
|
129 6PZ -0.00575 -0.07437 0.07437 0.00000 -0.02017
|
||
|
130 7PX 0.18589 -0.35722 0.00000 0.35722 -0.92282
|
||
|
131 7PY -0.18589 0.00000 -0.35722 0.35722 1.26829
|
||
|
132 7PZ 0.58488 0.35722 -0.35722 0.00000 -0.92282
|
||
|
133 8D 0 -0.00125 0.00092 -0.00092 0.00000 0.00007
|
||
|
134 8D+1 -0.00200 0.00000 -0.00116 0.00116 0.00668
|
||
|
135 8D-1 0.00200 -0.00116 0.00000 0.00116 -0.00763
|
||
|
136 8D+2 0.00000 -0.00053 -0.00053 0.00106 0.00012
|
||
|
137 8D-2 -0.00130 0.00116 -0.00116 0.00000 -0.00763
|
||
|
138 9D 0 0.00439 -0.00110 0.00110 0.00000 -0.00086
|
||
|
139 9D+1 0.03699 0.00000 0.00377 -0.00377 -0.08493
|
||
|
140 9D-1 -0.03699 0.00377 0.00000 -0.00377 0.09235
|
||
|
141 9D+2 0.00000 0.00064 0.00064 -0.00127 -0.00148
|
||
|
142 9D-2 -0.01358 -0.00377 0.00377 0.00000 0.09235
|
||
|
143 10F 0 -0.00195 0.00129 -0.00129 0.00000 0.00274
|
||
|
144 10F+1 0.00020 0.00261 -0.00362 0.00104 -0.00077
|
||
|
145 10F-1 -0.00020 -0.00362 0.00261 0.00104 0.00127
|
||
|
146 10F+2 0.00000 -0.00231 -0.00231 0.00458 0.00115
|
||
|
147 10F-2 -0.00336 0.00000 0.00000 0.00000 0.00633
|
||
|
148 10F+3 -0.00032 0.00040 -0.00280 0.00243 0.00287
|
||
|
149 10F-3 -0.00032 0.00280 -0.00040 -0.00243 0.00164
|
||
|
150 5 H 1S 0.03418 0.00000 0.00000 0.00000 -0.00108
|
||
|
151 2S -0.13221 0.00000 0.00000 0.00000 -0.12067
|
||
|
152 3S 2.79902 0.00000 0.00000 0.00000 3.10438
|
||
|
153 4S 1.06623 0.00000 0.00000 0.00000 2.17605
|
||
|
154 5PX 0.01351 -0.02110 0.00000 -0.02110 0.00031
|
||
|
155 5PY -0.01351 0.00000 -0.02110 -0.02110 0.01264
|
||
|
156 5PZ 0.00146 -0.02110 0.02110 0.00000 -0.00031
|
||
|
157 6PX -0.05945 0.07437 0.00000 0.07437 -0.02017
|
||
|
158 6PY 0.05945 0.00000 0.07437 0.07437 -0.03186
|
||
|
159 6PZ -0.00575 0.07437 -0.07437 0.00000 0.02017
|
||
|
160 7PX -0.18589 -0.35722 0.00000 -0.35722 -0.92282
|
||
|
161 7PY 0.18589 0.00000 -0.35722 -0.35722 1.26829
|
||
|
162 7PZ 0.58488 -0.35722 0.35722 0.00000 0.92282
|
||
|
163 8D 0 -0.00125 -0.00092 0.00092 0.00000 -0.00007
|
||
|
164 8D+1 0.00200 0.00000 -0.00116 -0.00116 0.00668
|
||
|
165 8D-1 -0.00200 -0.00116 0.00000 -0.00116 -0.00763
|
||
|
166 8D+2 0.00000 0.00053 0.00053 0.00106 -0.00012
|
||
|
167 8D-2 -0.00130 -0.00116 0.00116 0.00000 0.00763
|
||
|
168 9D 0 0.00439 0.00110 -0.00110 0.00000 0.00086
|
||
|
169 9D+1 -0.03699 0.00000 0.00377 0.00377 -0.08493
|
||
|
170 9D-1 0.03699 0.00377 0.00000 0.00377 0.09235
|
||
|
171 9D+2 0.00000 -0.00064 -0.00064 -0.00127 0.00148
|
||
|
172 9D-2 -0.01358 0.00377 -0.00377 0.00000 -0.09235
|
||
|
173 10F 0 -0.00195 -0.00129 0.00129 0.00000 -0.00274
|
||
|
174 10F+1 -0.00020 0.00261 -0.00362 -0.00104 -0.00077
|
||
|
175 10F-1 0.00020 -0.00362 0.00261 -0.00104 0.00127
|
||
|
176 10F+2 0.00000 0.00231 0.00231 0.00458 -0.00115
|
||
|
177 10F-2 -0.00336 0.00000 0.00000 0.00000 -0.00633
|
||
|
178 10F+3 0.00032 0.00040 -0.00280 -0.00243 0.00287
|
||
|
179 10F-3 0.00032 0.00280 -0.00040 0.00243 0.00164
|
||
|
31 32 33 34 35
|
||
|
(T2)--V (T2)--V (E)--V (E)--V (T2)--V
|
||
|
Eigenvalues -- 0.75818 0.75818 0.78183 0.78183 0.86183
|
||
|
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 0.11402 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.10940
|
||
|
9 7PZ 0.00000 0.11402 0.00000 0.00000 0.00000
|
||
|
10 8PX -0.05405 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.04094
|
||
|
12 8PZ 0.00000 -0.05405 0.00000 0.00000 0.00000
|
||
|
13 9PX -0.33758 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.03127
|
||
|
15 9PZ 0.00000 -0.33758 0.00000 0.00000 0.00000
|
||
|
16 10PX 6.96483 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 4.62737
|
||
|
18 10PZ 0.00000 6.96483 0.00000 0.00000 0.00000
|
||
|
19 11PX 1.01157 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 1.60670
|
||
|
21 11PZ 0.00000 1.01157 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 -0.77964 1.40613 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 2.56261
|
||
|
24 12D-1 2.79828 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 1.40613 0.77964 0.00000
|
||
|
26 12D-2 0.00000 2.79828 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.45389 -0.81863 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.42092
|
||
|
29 13D-1 1.85389 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 -0.81863 -0.45389 0.00000
|
||
|
31 13D-2 0.00000 1.85389 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.02670 -0.04815 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.14229
|
||
|
34 14D-1 -0.24338 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 -0.04815 -0.02670 0.00000
|
||
|
36 14D-2 0.00000 -0.24338 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.96743 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.59243 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.83625
|
||
|
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 -0.76482 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 1.07959
|
||
|
44 16F 0 0.00000 -0.14718 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.09013 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.03331
|
||
|
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 -0.11636 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.04301
|
||
|
51 17G 0 0.00000 0.00000 0.00790 -0.01425 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 -0.03969
|
||
|
53 17G-1 -0.05568 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.02208 0.01224 0.00000
|
||
|
55 17G-2 0.00000 0.15748 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.10502
|
||
|
57 17G-3 0.14731 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 -0.00935 0.01687 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00108 0.00108 0.00000 0.00000 -0.01036
|
||
|
61 2S 0.12067 0.12067 0.00000 0.00000 0.06992
|
||
|
62 3S -3.10438 -3.10438 0.00000 0.00000 -2.34401
|
||
|
63 4S -2.17605 -2.17605 0.00000 0.00000 -1.54032
|
||
|
64 5PX 0.01264 -0.00031 -0.01892 0.00033 0.00745
|
||
|
65 5PY -0.00031 -0.00031 0.00974 0.01622 -0.01939
|
||
|
66 5PZ -0.00031 0.01264 0.00917 -0.01655 0.00745
|
||
|
67 6PX -0.03186 0.02017 0.07197 -0.00125 -0.01985
|
||
|
68 6PY 0.02017 0.02017 -0.03707 -0.06171 0.08327
|
||
|
69 6PZ 0.02017 -0.03186 -0.03491 0.06296 -0.01985
|
||
|
70 7PX 1.26829 0.92282 -0.45629 0.00791 0.54226
|
||
|
71 7PY 0.92282 0.92282 0.23500 0.39120 0.12606
|
||
|
72 7PZ 0.92282 1.26829 0.22129 -0.39912 0.54226
|
||
|
73 8D 0 0.00007 -0.00014 0.00037 -0.00068 0.00002
|
||
|
74 8D+1 0.00763 0.00763 -0.00097 -0.00162 -0.00234
|
||
|
75 8D-1 0.00668 0.00763 0.00189 -0.00003 0.00169
|
||
|
76 8D+2 -0.00012 0.00000 -0.00068 -0.00037 0.00003
|
||
|
77 8D-2 0.00763 0.00668 -0.00092 0.00165 0.00169
|
||
|
78 9D 0 -0.00086 0.00171 -0.00314 0.00566 -0.00151
|
||
|
79 9D+1 -0.09235 -0.09235 0.00522 0.00869 -0.00574
|
||
|
80 9D-1 -0.08493 -0.09235 -0.01014 0.00018 -0.02627
|
||
|
81 9D+2 0.00148 0.00000 0.00566 0.00314 -0.00261
|
||
|
82 9D-2 -0.09235 -0.08493 0.00492 -0.00887 -0.02627
|
||
|
83 10F 0 -0.00274 -0.00208 -0.00033 0.00059 0.00281
|
||
|
84 10F+1 0.00127 0.00258 -0.00036 0.00297 0.00146
|
||
|
85 10F-1 0.00077 0.00258 -0.00232 0.00188 0.00295
|
||
|
86 10F+2 0.00115 0.00000 0.00327 0.00181 0.00402
|
||
|
87 10F-2 0.00633 0.00633 0.00000 0.00000 -0.00020
|
||
|
88 10F+3 -0.00164 -0.00146 0.00058 0.00228 0.00468
|
||
|
89 10F-3 0.00287 0.00146 0.00224 -0.00072 0.00381
|
||
|
90 3 H 1S -0.00108 0.00108 0.00000 0.00000 0.01036
|
||
|
91 2S -0.12067 0.12067 0.00000 0.00000 -0.06992
|
||
|
92 3S 3.10438 -3.10438 0.00000 0.00000 2.34401
|
||
|
93 4S 2.17605 -2.17605 0.00000 0.00000 1.54032
|
||
|
94 5PX 0.01264 0.00031 0.01892 -0.00033 0.00745
|
||
|
95 5PY -0.00031 0.00031 -0.00974 -0.01622 -0.01939
|
||
|
96 5PZ 0.00031 0.01264 0.00917 -0.01655 -0.00745
|
||
|
97 6PX -0.03186 -0.02017 -0.07197 0.00125 -0.01985
|
||
|
98 6PY 0.02017 -0.02017 0.03707 0.06171 0.08327
|
||
|
99 6PZ -0.02017 -0.03186 -0.03491 0.06296 0.01985
|
||
|
100 7PX 1.26829 -0.92282 0.45629 -0.00791 0.54226
|
||
|
101 7PY 0.92282 -0.92282 -0.23500 -0.39120 0.12606
|
||
|
102 7PZ -0.92282 1.26829 0.22129 -0.39912 -0.54226
|
||
|
103 8D 0 -0.00007 -0.00014 0.00037 -0.00068 -0.00002
|
||
|
104 8D+1 0.00763 -0.00763 0.00097 0.00162 -0.00234
|
||
|
105 8D-1 0.00668 -0.00763 -0.00189 0.00003 0.00169
|
||
|
106 8D+2 0.00012 0.00000 -0.00068 -0.00037 -0.00003
|
||
|
107 8D-2 -0.00763 0.00668 -0.00092 0.00165 -0.00169
|
||
|
108 9D 0 0.00086 0.00171 -0.00314 0.00566 0.00151
|
||
|
109 9D+1 -0.09235 0.09235 -0.00522 -0.00869 -0.00574
|
||
|
110 9D-1 -0.08493 0.09235 0.01014 -0.00018 -0.02627
|
||
|
111 9D+2 -0.00148 0.00000 0.00566 0.00314 0.00261
|
||
|
112 9D-2 0.09235 -0.08493 0.00492 -0.00887 0.02627
|
||
|
113 10F 0 0.00274 -0.00208 -0.00033 0.00059 -0.00281
|
||
|
114 10F+1 0.00127 -0.00258 0.00036 -0.00297 0.00146
|
||
|
115 10F-1 0.00077 -0.00258 0.00232 -0.00188 0.00295
|
||
|
116 10F+2 -0.00115 0.00000 0.00327 0.00181 -0.00402
|
||
|
117 10F-2 -0.00633 0.00633 0.00000 0.00000 0.00020
|
||
|
118 10F+3 -0.00164 0.00146 -0.00058 -0.00228 0.00468
|
||
|
119 10F-3 0.00287 -0.00146 -0.00224 0.00072 0.00381
|
||
|
120 4 H 1S -0.00108 -0.00108 0.00000 0.00000 -0.01036
|
||
|
121 2S -0.12067 -0.12067 0.00000 0.00000 0.06992
|
||
|
122 3S 3.10438 3.10438 0.00000 0.00000 -2.34401
|
||
|
123 4S 2.17605 2.17605 0.00000 0.00000 -1.54032
|
||
|
124 5PX 0.01264 -0.00031 0.01892 -0.00033 -0.00745
|
||
|
125 5PY 0.00031 0.00031 0.00974 0.01622 -0.01939
|
||
|
126 5PZ -0.00031 0.01264 -0.00917 0.01655 -0.00745
|
||
|
127 6PX -0.03186 0.02017 -0.07197 0.00125 0.01985
|
||
|
128 6PY -0.02017 -0.02017 -0.03707 -0.06171 0.08327
|
||
|
129 6PZ 0.02017 -0.03186 0.03491 -0.06296 0.01985
|
||
|
130 7PX 1.26829 0.92282 0.45629 -0.00791 -0.54226
|
||
|
131 7PY -0.92282 -0.92282 0.23500 0.39120 0.12606
|
||
|
132 7PZ 0.92282 1.26829 -0.22129 0.39912 -0.54226
|
||
|
133 8D 0 -0.00007 0.00014 0.00037 -0.00068 0.00002
|
||
|
134 8D+1 -0.00763 -0.00763 -0.00097 -0.00162 -0.00234
|
||
|
135 8D-1 0.00668 0.00763 -0.00189 0.00003 -0.00169
|
||
|
136 8D+2 0.00012 0.00000 -0.00068 -0.00037 0.00003
|
||
|
137 8D-2 0.00763 0.00668 0.00092 -0.00165 -0.00169
|
||
|
138 9D 0 0.00086 -0.00171 -0.00314 0.00566 -0.00151
|
||
|
139 9D+1 0.09235 0.09235 0.00522 0.00869 -0.00574
|
||
|
140 9D-1 -0.08493 -0.09235 0.01014 -0.00018 0.02627
|
||
|
141 9D+2 -0.00148 0.00000 0.00566 0.00314 -0.00261
|
||
|
142 9D-2 -0.09235 -0.08493 -0.00492 0.00887 0.02627
|
||
|
143 10F 0 -0.00274 -0.00208 0.00033 -0.00059 -0.00281
|
||
|
144 10F+1 0.00127 0.00258 0.00036 -0.00297 -0.00146
|
||
|
145 10F-1 -0.00077 -0.00258 -0.00232 0.00188 0.00295
|
||
|
146 10F+2 0.00115 0.00000 -0.00327 -0.00181 -0.00402
|
||
|
147 10F-2 -0.00633 -0.00633 0.00000 0.00000 -0.00020
|
||
|
148 10F+3 -0.00164 -0.00146 -0.00058 -0.00228 -0.00468
|
||
|
149 10F-3 -0.00287 -0.00146 0.00224 -0.00072 0.00381
|
||
|
150 5 H 1S 0.00108 -0.00108 0.00000 0.00000 0.01036
|
||
|
151 2S 0.12067 -0.12067 0.00000 0.00000 -0.06992
|
||
|
152 3S -3.10438 3.10438 0.00000 0.00000 2.34401
|
||
|
153 4S -2.17605 2.17605 0.00000 0.00000 1.54032
|
||
|
154 5PX 0.01264 0.00031 -0.01892 0.00033 -0.00745
|
||
|
155 5PY 0.00031 -0.00031 -0.00974 -0.01622 -0.01939
|
||
|
156 5PZ 0.00031 0.01264 -0.00917 0.01655 0.00745
|
||
|
157 6PX -0.03186 -0.02017 0.07197 -0.00125 0.01985
|
||
|
158 6PY -0.02017 0.02017 0.03707 0.06171 0.08327
|
||
|
159 6PZ -0.02017 -0.03186 0.03491 -0.06296 -0.01985
|
||
|
160 7PX 1.26829 -0.92282 -0.45629 0.00791 -0.54226
|
||
|
161 7PY -0.92282 0.92282 -0.23500 -0.39120 0.12606
|
||
|
162 7PZ -0.92282 1.26829 -0.22129 0.39912 0.54226
|
||
|
163 8D 0 0.00007 0.00014 0.00037 -0.00068 -0.00002
|
||
|
164 8D+1 -0.00763 0.00763 0.00097 0.00162 -0.00234
|
||
|
165 8D-1 0.00668 -0.00763 0.00189 -0.00003 -0.00169
|
||
|
166 8D+2 -0.00012 0.00000 -0.00068 -0.00037 -0.00003
|
||
|
167 8D-2 -0.00763 0.00668 0.00092 -0.00165 0.00169
|
||
|
168 9D 0 -0.00086 -0.00171 -0.00314 0.00566 0.00151
|
||
|
169 9D+1 0.09235 -0.09235 -0.00522 -0.00869 -0.00574
|
||
|
170 9D-1 -0.08493 0.09235 -0.01014 0.00018 0.02627
|
||
|
171 9D+2 0.00148 0.00000 0.00566 0.00314 0.00261
|
||
|
172 9D-2 0.09235 -0.08493 -0.00492 0.00887 -0.02627
|
||
|
173 10F 0 0.00274 -0.00208 0.00033 -0.00059 0.00281
|
||
|
174 10F+1 0.00127 -0.00258 -0.00036 0.00297 -0.00146
|
||
|
175 10F-1 -0.00077 0.00258 0.00232 -0.00188 0.00295
|
||
|
176 10F+2 -0.00115 0.00000 -0.00327 -0.00181 0.00402
|
||
|
177 10F-2 0.00633 -0.00633 0.00000 0.00000 0.00020
|
||
|
178 10F+3 -0.00164 0.00146 0.00058 0.00228 -0.00468
|
||
|
179 10F-3 -0.00287 0.00146 -0.00224 0.00072 0.00381
|
||
|
36 37 38 39 40
|
||
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 0.86183 0.86183 0.91351 0.97720 0.97720
|
||
|
1 1 Si 1S 0.00000 0.00000 0.02602 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.07036 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.12444 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -2.57800 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 7.16826 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 5.19070 0.00000 0.00000
|
||
|
7 7PX -0.10940 0.00000 0.00000 0.00000 0.15558
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.15558 0.00000
|
||
|
9 7PZ 0.00000 -0.10940 0.00000 0.00000 0.00000
|
||
|
10 8PX -0.04094 0.00000 0.00000 0.00000 0.01333
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.01333 0.00000
|
||
|
12 8PZ 0.00000 -0.04094 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.03127 0.00000 0.00000 0.00000 -0.78846
|
||
|
14 9PY 0.00000 0.00000 0.00000 -0.78846 0.00000
|
||
|
15 9PZ 0.00000 0.03127 0.00000 0.00000 0.00000
|
||
|
16 10PX 4.62737 0.00000 0.00000 0.00000 4.39784
|
||
|
17 10PY 0.00000 0.00000 0.00000 4.39784 0.00000
|
||
|
18 10PZ 0.00000 4.62737 0.00000 0.00000 0.00000
|
||
|
19 11PX 1.60670 0.00000 0.00000 0.00000 -1.20275
|
||
|
20 11PY 0.00000 0.00000 0.00000 -1.20275 0.00000
|
||
|
21 11PZ 0.00000 1.60670 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 -0.74289 0.00000
|
||
|
24 12D-1 2.56261 0.00000 0.00000 0.00000 -0.74289
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 2.56261 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 1.47985 0.00000
|
||
|
29 13D-1 0.42092 0.00000 0.00000 0.00000 1.47985
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.42092 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 -0.00048 0.00000
|
||
|
34 14D-1 -0.14229 0.00000 0.00000 0.00000 -0.00048
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 -0.14229 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -1.36559 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.83625 0.00000 0.00000 0.00000 -0.19289
|
||
|
39 15F-1 0.00000 0.00000 0.00000 -0.19289 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 3.08877 0.00000 0.00000
|
||
|
42 15F+3 -1.07959 0.00000 0.00000 0.00000 0.24902
|
||
|
43 15F-3 0.00000 0.00000 0.00000 -0.24902 0.00000
|
||
|
44 16F 0 0.00000 0.05440 0.00000 0.00000 0.00000
|
||
|
45 16F+1 -0.03331 0.00000 0.00000 0.00000 0.09023
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.09023 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.03417 0.00000 0.00000
|
||
|
49 16F+3 0.04301 0.00000 0.00000 0.00000 -0.11648
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.11648 0.00000
|
||
|
51 17G 0 0.00000 0.00000 -0.19758 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 -0.08403 0.00000
|
||
|
53 17G-1 -0.03969 0.00000 0.00000 0.00000 -0.08403
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.11227 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 -0.22232 0.00000
|
||
|
57 17G-3 0.10502 0.00000 0.00000 0.00000 0.22232
|
||
|
58 17G+4 0.00000 0.00000 -0.16698 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.01036 -0.01036 0.01183 -0.00560 -0.00560
|
||
|
61 2S 0.06992 0.06992 0.09414 0.00904 0.00904
|
||
|
62 3S -2.34401 -2.34401 -3.54615 -1.53528 -1.53528
|
||
|
63 4S -1.54032 -1.54032 -0.78365 0.57461 0.57461
|
||
|
64 5PX -0.01939 0.00745 -0.01488 -0.00554 -0.02924
|
||
|
65 5PY 0.00745 0.00745 -0.01488 -0.02924 -0.00554
|
||
|
66 5PZ 0.00745 -0.01939 -0.01488 -0.00554 -0.00554
|
||
|
67 6PX 0.08327 -0.01985 0.08108 0.03739 0.13650
|
||
|
68 6PY -0.01985 -0.01985 0.08108 0.13650 0.03739
|
||
|
69 6PZ -0.01985 0.08327 0.08108 0.03739 0.03739
|
||
|
70 7PX 0.12606 0.54226 0.41850 0.59679 -0.34393
|
||
|
71 7PY 0.54226 0.54226 0.41850 -0.34393 0.59679
|
||
|
72 7PZ 0.54226 0.12606 0.41850 0.59679 0.59679
|
||
|
73 8D 0 0.00002 -0.00004 0.00000 0.00361 0.00361
|
||
|
74 8D+1 0.00169 0.00169 -0.00116 0.00872 0.00265
|
||
|
75 8D-1 -0.00234 0.00169 -0.00116 0.00265 0.00872
|
||
|
76 8D+2 -0.00003 0.00000 0.00000 0.00626 -0.00626
|
||
|
77 8D-2 0.00169 -0.00234 -0.00116 0.00265 0.00265
|
||
|
78 9D 0 -0.00151 0.00302 0.00000 -0.03171 -0.03171
|
||
|
79 9D+1 -0.02627 -0.02627 -0.02173 -0.10095 -0.05028
|
||
|
80 9D-1 -0.00574 -0.02627 -0.02173 -0.05028 -0.10095
|
||
|
81 9D+2 0.00261 0.00000 0.00000 -0.05492 0.05492
|
||
|
82 9D-2 -0.02627 -0.00574 -0.02173 -0.05028 -0.05028
|
||
|
83 10F 0 0.00281 -0.00481 -0.00079 -0.00175 -0.00175
|
||
|
84 10F+1 0.00295 -0.00490 0.00048 0.00372 0.00234
|
||
|
85 10F-1 0.00146 -0.00490 0.00048 0.00234 0.00372
|
||
|
86 10F+2 -0.00402 0.00000 0.00000 0.00334 -0.00334
|
||
|
87 10F-2 -0.00020 -0.00020 0.00098 0.00217 0.00217
|
||
|
88 10F+3 -0.00381 -0.00024 -0.00062 0.00066 -0.00302
|
||
|
89 10F-3 -0.00468 0.00024 0.00062 0.00302 -0.00066
|
||
|
90 3 H 1S 0.01036 -0.01036 0.01183 0.00560 0.00560
|
||
|
91 2S -0.06992 0.06992 0.09414 -0.00904 -0.00904
|
||
|
92 3S 2.34401 -2.34401 -3.54615 1.53528 1.53528
|
||
|
93 4S 1.54032 -1.54032 -0.78365 -0.57461 -0.57461
|
||
|
94 5PX -0.01939 -0.00745 0.01488 -0.00554 -0.02924
|
||
|
95 5PY 0.00745 -0.00745 0.01488 -0.02924 -0.00554
|
||
|
96 5PZ -0.00745 -0.01939 -0.01488 0.00554 0.00554
|
||
|
97 6PX 0.08327 0.01985 -0.08108 0.03739 0.13650
|
||
|
98 6PY -0.01985 0.01985 -0.08108 0.13650 0.03739
|
||
|
99 6PZ 0.01985 0.08327 0.08108 -0.03739 -0.03739
|
||
|
100 7PX 0.12606 -0.54226 -0.41850 0.59679 -0.34393
|
||
|
101 7PY 0.54226 -0.54226 -0.41850 -0.34393 0.59679
|
||
|
102 7PZ -0.54226 0.12606 0.41850 -0.59679 -0.59679
|
||
|
103 8D 0 -0.00002 -0.00004 0.00000 -0.00361 -0.00361
|
||
|
104 8D+1 0.00169 -0.00169 0.00116 0.00872 0.00265
|
||
|
105 8D-1 -0.00234 -0.00169 0.00116 0.00265 0.00872
|
||
|
106 8D+2 0.00003 0.00000 0.00000 -0.00626 0.00626
|
||
|
107 8D-2 -0.00169 -0.00234 -0.00116 -0.00265 -0.00265
|
||
|
108 9D 0 0.00151 0.00302 0.00000 0.03171 0.03171
|
||
|
109 9D+1 -0.02627 0.02627 0.02173 -0.10095 -0.05028
|
||
|
110 9D-1 -0.00574 0.02627 0.02173 -0.05028 -0.10095
|
||
|
111 9D+2 -0.00261 0.00000 0.00000 0.05492 -0.05492
|
||
|
112 9D-2 0.02627 -0.00574 -0.02173 0.05028 0.05028
|
||
|
113 10F 0 -0.00281 -0.00481 -0.00079 0.00175 0.00175
|
||
|
114 10F+1 0.00295 0.00490 -0.00048 0.00372 0.00234
|
||
|
115 10F-1 0.00146 0.00490 -0.00048 0.00234 0.00372
|
||
|
116 10F+2 0.00402 0.00000 0.00000 -0.00334 0.00334
|
||
|
117 10F-2 0.00020 -0.00020 0.00098 -0.00217 -0.00217
|
||
|
118 10F+3 -0.00381 0.00024 0.00062 0.00066 -0.00302
|
||
|
119 10F-3 -0.00468 -0.00024 -0.00062 0.00302 -0.00066
|
||
|
120 4 H 1S 0.01036 0.01036 0.01183 -0.00560 0.00560
|
||
|
121 2S -0.06992 -0.06992 0.09414 0.00904 -0.00904
|
||
|
122 3S 2.34401 2.34401 -3.54615 -1.53528 1.53528
|
||
|
123 4S 1.54032 1.54032 -0.78365 0.57461 -0.57461
|
||
|
124 5PX -0.01939 0.00745 0.01488 0.00554 -0.02924
|
||
|
125 5PY -0.00745 -0.00745 -0.01488 -0.02924 0.00554
|
||
|
126 5PZ 0.00745 -0.01939 0.01488 0.00554 -0.00554
|
||
|
127 6PX 0.08327 -0.01985 -0.08108 -0.03739 0.13650
|
||
|
128 6PY 0.01985 0.01985 0.08108 0.13650 -0.03739
|
||
|
129 6PZ -0.01985 0.08327 -0.08108 -0.03739 0.03739
|
||
|
130 7PX 0.12606 0.54226 -0.41850 -0.59679 -0.34393
|
||
|
131 7PY -0.54226 -0.54226 0.41850 -0.34393 -0.59679
|
||
|
132 7PZ 0.54226 0.12606 -0.41850 -0.59679 0.59679
|
||
|
133 8D 0 -0.00002 0.00004 0.00000 0.00361 -0.00361
|
||
|
134 8D+1 -0.00169 -0.00169 -0.00116 0.00872 -0.00265
|
||
|
135 8D-1 -0.00234 0.00169 0.00116 -0.00265 0.00872
|
||
|
136 8D+2 0.00003 0.00000 0.00000 0.00626 0.00626
|
||
|
137 8D-2 0.00169 -0.00234 0.00116 -0.00265 0.00265
|
||
|
138 9D 0 0.00151 -0.00302 0.00000 -0.03171 0.03171
|
||
|
139 9D+1 0.02627 0.02627 -0.02173 -0.10095 0.05028
|
||
|
140 9D-1 -0.00574 -0.02627 0.02173 0.05028 -0.10095
|
||
|
141 9D+2 -0.00261 0.00000 0.00000 -0.05492 -0.05492
|
||
|
142 9D-2 -0.02627 -0.00574 0.02173 0.05028 -0.05028
|
||
|
143 10F 0 0.00281 -0.00481 0.00079 0.00175 -0.00175
|
||
|
144 10F+1 0.00295 -0.00490 -0.00048 -0.00372 0.00234
|
||
|
145 10F-1 -0.00146 0.00490 0.00048 0.00234 -0.00372
|
||
|
146 10F+2 -0.00402 0.00000 0.00000 -0.00334 -0.00334
|
||
|
147 10F-2 0.00020 0.00020 0.00098 0.00217 -0.00217
|
||
|
148 10F+3 -0.00381 -0.00024 0.00062 -0.00066 -0.00302
|
||
|
149 10F-3 0.00468 -0.00024 0.00062 0.00302 0.00066
|
||
|
150 5 H 1S -0.01036 0.01036 0.01183 0.00560 -0.00560
|
||
|
151 2S 0.06992 -0.06992 0.09414 -0.00904 0.00904
|
||
|
152 3S -2.34401 2.34401 -3.54615 1.53528 -1.53528
|
||
|
153 4S -1.54032 1.54032 -0.78365 -0.57461 0.57461
|
||
|
154 5PX -0.01939 -0.00745 -0.01488 0.00554 -0.02924
|
||
|
155 5PY -0.00745 0.00745 0.01488 -0.02924 0.00554
|
||
|
156 5PZ -0.00745 -0.01939 0.01488 -0.00554 0.00554
|
||
|
157 6PX 0.08327 0.01985 0.08108 -0.03739 0.13650
|
||
|
158 6PY 0.01985 -0.01985 -0.08108 0.13650 -0.03739
|
||
|
159 6PZ 0.01985 0.08327 -0.08108 0.03739 -0.03739
|
||
|
160 7PX 0.12606 -0.54226 0.41850 -0.59679 -0.34393
|
||
|
161 7PY -0.54226 0.54226 -0.41850 -0.34393 -0.59679
|
||
|
162 7PZ -0.54226 0.12606 -0.41850 0.59679 -0.59679
|
||
|
163 8D 0 0.00002 0.00004 0.00000 -0.00361 0.00361
|
||
|
164 8D+1 -0.00169 0.00169 0.00116 0.00872 -0.00265
|
||
|
165 8D-1 -0.00234 -0.00169 -0.00116 -0.00265 0.00872
|
||
|
166 8D+2 -0.00003 0.00000 0.00000 -0.00626 -0.00626
|
||
|
167 8D-2 -0.00169 -0.00234 0.00116 0.00265 -0.00265
|
||
|
168 9D 0 -0.00151 -0.00302 0.00000 0.03171 -0.03171
|
||
|
169 9D+1 0.02627 -0.02627 0.02173 -0.10095 0.05028
|
||
|
170 9D-1 -0.00574 0.02627 -0.02173 0.05028 -0.10095
|
||
|
171 9D+2 0.00261 0.00000 0.00000 0.05492 0.05492
|
||
|
172 9D-2 0.02627 -0.00574 0.02173 -0.05028 0.05028
|
||
|
173 10F 0 -0.00281 -0.00481 0.00079 -0.00175 0.00175
|
||
|
174 10F+1 0.00295 0.00490 0.00048 -0.00372 0.00234
|
||
|
175 10F-1 -0.00146 -0.00490 -0.00048 0.00234 -0.00372
|
||
|
176 10F+2 0.00402 0.00000 0.00000 0.00334 0.00334
|
||
|
177 10F-2 -0.00020 0.00020 0.00098 -0.00217 0.00217
|
||
|
178 10F+3 -0.00381 0.00024 -0.00062 -0.00066 -0.00302
|
||
|
179 10F-3 0.00468 0.00024 -0.00062 0.00302 0.00066
|
||
|
41 42 43 44 45
|
||
|
(T2)--V (T1)--V (T1)--V (T1)--V (E)--V
|
||
|
Eigenvalues -- 0.97720 1.04874 1.04874 1.04874 1.10344
|
||
|
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 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.15558 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 0.01333 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 -0.78846 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 4.39784 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 -1.20275 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.18886
|
||
|
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 1.08058
|
||
|
26 12D-2 -0.74289 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.19789
|
||
|
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 1.13224
|
||
|
31 13D-2 1.47985 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00480
|
||
|
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 0.02747
|
||
|
36 14D-2 -0.00048 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.31499 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 1.98712 0.00000
|
||
|
39 15F-1 0.00000 0.00000 1.98712 0.00000 0.00000
|
||
|
40 15F+2 0.00000 2.51354 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 1.53922 0.00000
|
||
|
43 15F-3 0.00000 0.00000 -1.53922 0.00000 0.00000
|
||
|
44 16F 0 -0.14734 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 -0.02870 0.00000
|
||
|
46 16F-1 0.00000 0.00000 -0.02870 0.00000 0.00000
|
||
|
47 16F+2 0.00000 -0.03630 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 -0.02223 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.02223 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00592
|
||
|
52 17G+1 0.00000 0.00000 0.23253 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.23253 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.05243
|
||
|
55 17G-2 0.23767 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 -0.08789 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.08789 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 -0.00700
|
||
|
59 17G-4 0.00000 0.24859 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.00560 0.00000 0.00000 0.00000 0.00000
|
||
|
61 2S 0.00904 0.00000 0.00000 0.00000 0.00000
|
||
|
62 3S -1.53528 0.00000 0.00000 0.00000 0.00000
|
||
|
63 4S 0.57461 0.00000 0.00000 0.00000 0.00000
|
||
|
64 5PX -0.00554 -0.01042 0.01042 0.00000 -0.02995
|
||
|
65 5PY -0.00554 0.01042 0.00000 0.01042 0.02446
|
||
|
66 5PZ -0.02924 0.00000 -0.01042 -0.01042 0.00549
|
||
|
67 6PX 0.03739 0.06362 -0.06362 0.00000 0.14123
|
||
|
68 6PY 0.03739 -0.06362 0.00000 -0.06362 -0.11534
|
||
|
69 6PZ 0.13650 0.00000 0.06362 0.06362 -0.02589
|
||
|
70 7PX 0.59679 -0.98810 0.98810 0.00000 -0.88448
|
||
|
71 7PY 0.59679 0.98810 0.00000 0.98810 0.72234
|
||
|
72 7PZ -0.34393 0.00000 -0.98810 -0.98810 0.16214
|
||
|
73 8D 0 -0.00723 0.00000 -0.01541 -0.01541 0.00143
|
||
|
74 8D+1 0.00265 -0.01022 0.00000 -0.01022 0.00048
|
||
|
75 8D-1 0.00265 0.01022 -0.01022 0.00000 -0.00059
|
||
|
76 8D+2 0.00000 -0.01780 0.00890 -0.00890 -0.00818
|
||
|
77 8D-2 0.00872 0.00000 0.01022 0.01022 0.00011
|
||
|
78 9D 0 0.06341 0.00000 0.12248 0.12248 -0.00965
|
||
|
79 9D+1 -0.05028 0.08476 0.00000 0.08476 -0.00302
|
||
|
80 9D-1 -0.05028 -0.08476 0.08476 0.00000 0.00370
|
||
|
81 9D+2 0.00000 0.14143 -0.07072 0.07072 0.05520
|
||
|
82 9D-2 -0.10095 0.00000 -0.08476 -0.08476 -0.00068
|
||
|
83 10F 0 -0.00382 0.00000 -0.00234 -0.00234 0.00081
|
||
|
84 10F+1 -0.00157 -0.00327 -0.00613 -0.00808 0.00021
|
||
|
85 10F-1 -0.00157 0.00327 -0.00808 -0.00613 0.00245
|
||
|
86 10F+2 0.00000 -0.01022 0.00595 -0.00595 -0.00904
|
||
|
87 10F-2 0.00217 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 -0.00343 -0.00549 -0.00180 -0.00626 -0.00542
|
||
|
89 10F-3 0.00343 -0.00549 0.00626 0.00180 -0.00646
|
||
|
90 3 H 1S -0.00560 0.00000 0.00000 0.00000 0.00000
|
||
|
91 2S 0.00904 0.00000 0.00000 0.00000 0.00000
|
||
|
92 3S -1.53528 0.00000 0.00000 0.00000 0.00000
|
||
|
93 4S 0.57461 0.00000 0.00000 0.00000 0.00000
|
||
|
94 5PX 0.00554 0.01042 0.01042 0.00000 0.02995
|
||
|
95 5PY 0.00554 -0.01042 0.00000 0.01042 -0.02446
|
||
|
96 5PZ -0.02924 0.00000 0.01042 0.01042 0.00549
|
||
|
97 6PX -0.03739 -0.06362 -0.06362 0.00000 -0.14123
|
||
|
98 6PY -0.03739 0.06362 0.00000 -0.06362 0.11534
|
||
|
99 6PZ 0.13650 0.00000 -0.06362 -0.06362 -0.02589
|
||
|
100 7PX -0.59679 0.98810 0.98810 0.00000 0.88448
|
||
|
101 7PY -0.59679 -0.98810 0.00000 0.98810 -0.72234
|
||
|
102 7PZ -0.34393 0.00000 0.98810 0.98810 0.16214
|
||
|
103 8D 0 -0.00723 0.00000 0.01541 0.01541 0.00143
|
||
|
104 8D+1 -0.00265 0.01022 0.00000 -0.01022 -0.00048
|
||
|
105 8D-1 -0.00265 -0.01022 -0.01022 0.00000 0.00059
|
||
|
106 8D+2 0.00000 -0.01780 -0.00890 0.00890 -0.00818
|
||
|
107 8D-2 0.00872 0.00000 -0.01022 -0.01022 0.00011
|
||
|
108 9D 0 0.06341 0.00000 -0.12248 -0.12248 -0.00965
|
||
|
109 9D+1 0.05028 -0.08476 0.00000 0.08476 0.00302
|
||
|
110 9D-1 0.05028 0.08476 0.08476 0.00000 -0.00370
|
||
|
111 9D+2 0.00000 0.14143 0.07072 -0.07072 0.05520
|
||
|
112 9D-2 -0.10095 0.00000 0.08476 0.08476 -0.00068
|
||
|
113 10F 0 -0.00382 0.00000 0.00234 0.00234 0.00081
|
||
|
114 10F+1 0.00157 0.00327 -0.00613 -0.00808 -0.00021
|
||
|
115 10F-1 0.00157 -0.00327 -0.00808 -0.00613 -0.00245
|
||
|
116 10F+2 0.00000 -0.01022 -0.00595 0.00595 -0.00904
|
||
|
117 10F-2 0.00217 0.00000 0.00000 0.00000 0.00000
|
||
|
118 10F+3 0.00343 0.00549 -0.00180 -0.00626 0.00542
|
||
|
119 10F-3 -0.00343 0.00549 0.00626 0.00180 0.00646
|
||
|
120 4 H 1S 0.00560 0.00000 0.00000 0.00000 0.00000
|
||
|
121 2S -0.00904 0.00000 0.00000 0.00000 0.00000
|
||
|
122 3S 1.53528 0.00000 0.00000 0.00000 0.00000
|
||
|
123 4S -0.57461 0.00000 0.00000 0.00000 0.00000
|
||
|
124 5PX -0.00554 -0.01042 -0.01042 0.00000 0.02995
|
||
|
125 5PY 0.00554 -0.01042 0.00000 -0.01042 0.02446
|
||
|
126 5PZ -0.02924 0.00000 0.01042 -0.01042 -0.00549
|
||
|
127 6PX 0.03739 0.06362 0.06362 0.00000 -0.14123
|
||
|
128 6PY -0.03739 0.06362 0.00000 0.06362 -0.11534
|
||
|
129 6PZ 0.13650 0.00000 -0.06362 0.06362 0.02589
|
||
|
130 7PX 0.59679 -0.98810 -0.98810 0.00000 0.88448
|
||
|
131 7PY -0.59679 -0.98810 0.00000 -0.98810 0.72234
|
||
|
132 7PZ -0.34393 0.00000 0.98810 -0.98810 -0.16214
|
||
|
133 8D 0 0.00723 0.00000 -0.01541 0.01541 0.00143
|
||
|
134 8D+1 -0.00265 0.01022 0.00000 0.01022 0.00048
|
||
|
135 8D-1 0.00265 0.01022 0.01022 0.00000 0.00059
|
||
|
136 8D+2 0.00000 0.01780 0.00890 0.00890 -0.00818
|
||
|
137 8D-2 0.00872 0.00000 -0.01022 0.01022 -0.00011
|
||
|
138 9D 0 -0.06341 0.00000 0.12248 -0.12248 -0.00965
|
||
|
139 9D+1 0.05028 -0.08476 0.00000 -0.08476 -0.00302
|
||
|
140 9D-1 -0.05028 -0.08476 -0.08476 0.00000 -0.00370
|
||
|
141 9D+2 0.00000 -0.14143 -0.07072 -0.07072 0.05520
|
||
|
142 9D-2 -0.10095 0.00000 0.08476 -0.08476 0.00068
|
||
|
143 10F 0 -0.00382 0.00000 0.00234 -0.00234 -0.00081
|
||
|
144 10F+1 -0.00157 -0.00327 0.00613 -0.00808 -0.00021
|
||
|
145 10F-1 0.00157 -0.00327 -0.00808 0.00613 0.00245
|
||
|
146 10F+2 0.00000 -0.01022 -0.00595 -0.00595 0.00904
|
||
|
147 10F-2 -0.00217 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 -0.00343 -0.00549 0.00180 -0.00626 0.00542
|
||
|
149 10F-3 -0.00343 0.00549 0.00626 -0.00180 -0.00646
|
||
|
150 5 H 1S 0.00560 0.00000 0.00000 0.00000 0.00000
|
||
|
151 2S -0.00904 0.00000 0.00000 0.00000 0.00000
|
||
|
152 3S 1.53528 0.00000 0.00000 0.00000 0.00000
|
||
|
153 4S -0.57461 0.00000 0.00000 0.00000 0.00000
|
||
|
154 5PX 0.00554 0.01042 -0.01042 0.00000 -0.02995
|
||
|
155 5PY -0.00554 0.01042 0.00000 -0.01042 -0.02446
|
||
|
156 5PZ -0.02924 0.00000 -0.01042 0.01042 -0.00549
|
||
|
157 6PX -0.03739 -0.06362 0.06362 0.00000 0.14123
|
||
|
158 6PY 0.03739 -0.06362 0.00000 0.06362 0.11534
|
||
|
159 6PZ 0.13650 0.00000 0.06362 -0.06362 0.02589
|
||
|
160 7PX -0.59679 0.98810 -0.98810 0.00000 -0.88448
|
||
|
161 7PY 0.59679 0.98810 0.00000 -0.98810 -0.72234
|
||
|
162 7PZ -0.34393 0.00000 -0.98810 0.98810 -0.16214
|
||
|
163 8D 0 0.00723 0.00000 0.01541 -0.01541 0.00143
|
||
|
164 8D+1 0.00265 -0.01022 0.00000 0.01022 -0.00048
|
||
|
165 8D-1 -0.00265 -0.01022 0.01022 0.00000 -0.00059
|
||
|
166 8D+2 0.00000 0.01780 -0.00890 -0.00890 -0.00818
|
||
|
167 8D-2 0.00872 0.00000 0.01022 -0.01022 -0.00011
|
||
|
168 9D 0 -0.06341 0.00000 -0.12248 0.12248 -0.00965
|
||
|
169 9D+1 -0.05028 0.08476 0.00000 -0.08476 0.00302
|
||
|
170 9D-1 0.05028 0.08476 -0.08476 0.00000 0.00370
|
||
|
171 9D+2 0.00000 -0.14143 0.07072 0.07072 0.05520
|
||
|
172 9D-2 -0.10095 0.00000 -0.08476 0.08476 0.00068
|
||
|
173 10F 0 -0.00382 0.00000 -0.00234 0.00234 -0.00081
|
||
|
174 10F+1 0.00157 0.00327 0.00613 -0.00808 0.00021
|
||
|
175 10F-1 -0.00157 0.00327 -0.00808 0.00613 -0.00245
|
||
|
176 10F+2 0.00000 -0.01022 0.00595 0.00595 0.00904
|
||
|
177 10F-2 -0.00217 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00343 0.00549 0.00180 -0.00626 -0.00542
|
||
|
179 10F-3 0.00343 -0.00549 0.00626 -0.00180 0.00646
|
||
|
46 47 48 49 50
|
||
|
(E)--V (A1)--V (T2)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 1.10344 1.16379 1.20685 1.20685 1.20685
|
||
|
1 1 Si 1S 0.00000 0.04365 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.07610 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.29461 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -5.85490 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 21.00669 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 7.34186 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.17200 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.17200 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.17200
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.02983 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.02983 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.02983
|
||
|
13 9PX 0.00000 0.00000 0.00000 -0.96726 0.00000
|
||
|
14 9PY 0.00000 0.00000 -0.96726 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.96726
|
||
|
16 10PX 0.00000 0.00000 0.00000 3.59431 0.00000
|
||
|
17 10PY 0.00000 0.00000 3.59431 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 3.59431
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.36721 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.36721 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.36721
|
||
|
22 12D 0 1.08058 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 2.91731 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 2.91731 0.00000
|
||
|
25 12D+2 0.18886 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 2.91731
|
||
|
27 13D 0 1.13224 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 1.39983 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 1.39983 0.00000
|
||
|
30 13D+2 0.19789 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 1.39983
|
||
|
32 14D 0 0.02747 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 -0.06651 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 -0.06651 0.00000
|
||
|
35 14D+2 0.00480 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.06651
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -2.02089
|
||
|
38 15F+1 0.00000 0.00000 0.00000 1.23754 0.00000
|
||
|
39 15F-1 0.00000 0.00000 1.23754 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 3.10788 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 -1.59765 0.00000
|
||
|
43 15F-3 0.00000 0.00000 1.59765 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.02446
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.01498 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.01498 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.32356 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 -0.01933 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.01933 0.00000 0.00000
|
||
|
51 17G 0 -0.03384 -0.17232 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 -0.04791 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 -0.04791 0.00000
|
||
|
54 17G+2 0.00916 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.13552
|
||
|
56 17G+3 0.00000 0.00000 -0.12677 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.12677 0.00000
|
||
|
58 17G+4 0.04004 -0.14564 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 -0.03702 0.00910 0.00910 0.00910
|
||
|
61 2S 0.00000 0.04438 0.17413 0.17413 0.17413
|
||
|
62 3S 0.00000 -5.97621 -2.82740 -2.82740 -2.82740
|
||
|
63 4S 0.00000 -2.28677 -0.31414 -0.31414 -0.31414
|
||
|
64 5PX 0.01095 0.01269 -0.03360 -0.00062 -0.03360
|
||
|
65 5PY 0.02046 0.01269 -0.00062 -0.03360 -0.03360
|
||
|
66 5PZ -0.03141 0.01269 -0.03360 -0.03360 -0.00062
|
||
|
67 6PX -0.05164 -0.06991 0.17252 0.00426 0.17252
|
||
|
68 6PY -0.09649 -0.06991 0.00426 0.17252 0.17252
|
||
|
69 6PZ 0.14813 -0.06991 0.17252 0.17252 0.00426
|
||
|
70 7PX 0.32343 1.95825 -0.33687 0.79063 -0.33687
|
||
|
71 7PY 0.60427 1.95825 0.79063 -0.33687 -0.33687
|
||
|
72 7PZ -0.92770 1.95825 -0.33687 -0.33687 0.79063
|
||
|
73 8D 0 -0.00818 0.00000 -0.00084 -0.00084 0.00168
|
||
|
74 8D+1 0.00041 0.01338 -0.00379 0.00227 0.00227
|
||
|
75 8D-1 0.00022 0.01338 0.00227 -0.00379 0.00227
|
||
|
76 8D+2 -0.00143 0.00000 -0.00145 0.00145 0.00000
|
||
|
77 8D-2 -0.00062 0.01338 0.00227 0.00227 -0.00379
|
||
|
78 9D 0 0.05520 0.00000 0.00155 0.00155 -0.00309
|
||
|
79 9D+1 -0.00253 -0.14241 -0.00921 -0.03809 -0.03809
|
||
|
80 9D-1 -0.00135 -0.14241 -0.03809 -0.00921 -0.03809
|
||
|
81 9D+2 0.00965 0.00000 0.00268 -0.00268 0.00000
|
||
|
82 9D-2 0.00388 -0.14241 -0.03809 -0.03809 -0.00921
|
||
|
83 10F 0 -0.00463 -0.00862 0.00356 0.00356 -0.00130
|
||
|
84 10F+1 -0.00781 0.00528 -0.00461 0.00080 0.00025
|
||
|
85 10F-1 -0.00741 0.00528 0.00080 -0.00461 0.00025
|
||
|
86 10F+2 -0.00158 0.00000 -0.00308 0.00308 0.00000
|
||
|
87 10F-2 0.00000 0.01361 -0.00321 -0.00321 -0.00321
|
||
|
88 10F+3 -0.00400 -0.00682 0.00093 -0.00103 0.00469
|
||
|
89 10F-3 0.00193 0.00682 0.00103 -0.00093 -0.00469
|
||
|
90 3 H 1S 0.00000 -0.03702 -0.00910 -0.00910 0.00910
|
||
|
91 2S 0.00000 0.04438 -0.17413 -0.17413 0.17413
|
||
|
92 3S 0.00000 -5.97621 2.82740 2.82740 -2.82740
|
||
|
93 4S 0.00000 -2.28677 0.31414 0.31414 -0.31414
|
||
|
94 5PX -0.01095 -0.01269 -0.03360 -0.00062 0.03360
|
||
|
95 5PY -0.02046 -0.01269 -0.00062 -0.03360 0.03360
|
||
|
96 5PZ -0.03141 0.01269 0.03360 0.03360 -0.00062
|
||
|
97 6PX 0.05164 0.06991 0.17252 0.00426 -0.17252
|
||
|
98 6PY 0.09649 0.06991 0.00426 0.17252 -0.17252
|
||
|
99 6PZ 0.14813 -0.06991 -0.17252 -0.17252 0.00426
|
||
|
100 7PX -0.32343 -1.95825 -0.33687 0.79063 0.33687
|
||
|
101 7PY -0.60427 -1.95825 0.79063 -0.33687 0.33687
|
||
|
102 7PZ -0.92770 1.95825 0.33687 0.33687 0.79063
|
||
|
103 8D 0 -0.00818 0.00000 0.00084 0.00084 0.00168
|
||
|
104 8D+1 -0.00041 -0.01338 -0.00379 0.00227 -0.00227
|
||
|
105 8D-1 -0.00022 -0.01338 0.00227 -0.00379 -0.00227
|
||
|
106 8D+2 -0.00143 0.00000 0.00145 -0.00145 0.00000
|
||
|
107 8D-2 -0.00062 0.01338 -0.00227 -0.00227 -0.00379
|
||
|
108 9D 0 0.05520 0.00000 -0.00155 -0.00155 -0.00309
|
||
|
109 9D+1 0.00253 0.14241 -0.00921 -0.03809 0.03809
|
||
|
110 9D-1 0.00135 0.14241 -0.03809 -0.00921 0.03809
|
||
|
111 9D+2 0.00965 0.00000 -0.00268 0.00268 0.00000
|
||
|
112 9D-2 0.00388 -0.14241 0.03809 0.03809 -0.00921
|
||
|
113 10F 0 -0.00463 -0.00862 -0.00356 -0.00356 -0.00130
|
||
|
114 10F+1 0.00781 -0.00528 -0.00461 0.00080 -0.00025
|
||
|
115 10F-1 0.00741 -0.00528 0.00080 -0.00461 -0.00025
|
||
|
116 10F+2 -0.00158 0.00000 0.00308 -0.00308 0.00000
|
||
|
117 10F-2 0.00000 0.01361 0.00321 0.00321 -0.00321
|
||
|
118 10F+3 0.00400 0.00682 0.00093 -0.00103 -0.00469
|
||
|
119 10F-3 -0.00193 -0.00682 0.00103 -0.00093 0.00469
|
||
|
120 4 H 1S 0.00000 -0.03702 0.00910 -0.00910 -0.00910
|
||
|
121 2S 0.00000 0.04438 0.17413 -0.17413 -0.17413
|
||
|
122 3S 0.00000 -5.97621 -2.82740 2.82740 2.82740
|
||
|
123 4S 0.00000 -2.28677 -0.31414 0.31414 0.31414
|
||
|
124 5PX -0.01095 -0.01269 0.03360 -0.00062 -0.03360
|
||
|
125 5PY 0.02046 0.01269 -0.00062 0.03360 0.03360
|
||
|
126 5PZ 0.03141 -0.01269 0.03360 -0.03360 -0.00062
|
||
|
127 6PX 0.05164 0.06991 -0.17252 0.00426 0.17252
|
||
|
128 6PY -0.09649 -0.06991 0.00426 -0.17252 -0.17252
|
||
|
129 6PZ -0.14813 0.06991 -0.17252 0.17252 0.00426
|
||
|
130 7PX -0.32343 -1.95825 0.33687 0.79063 -0.33687
|
||
|
131 7PY 0.60427 1.95825 0.79063 0.33687 0.33687
|
||
|
132 7PZ 0.92770 -1.95825 0.33687 -0.33687 0.79063
|
||
|
133 8D 0 -0.00818 0.00000 -0.00084 0.00084 -0.00168
|
||
|
134 8D+1 0.00041 0.01338 -0.00379 -0.00227 -0.00227
|
||
|
135 8D-1 -0.00022 -0.01338 -0.00227 -0.00379 0.00227
|
||
|
136 8D+2 -0.00143 0.00000 -0.00145 -0.00145 0.00000
|
||
|
137 8D-2 0.00062 -0.01338 -0.00227 0.00227 -0.00379
|
||
|
138 9D 0 0.05520 0.00000 0.00155 -0.00155 0.00309
|
||
|
139 9D+1 -0.00253 -0.14241 -0.00921 0.03809 0.03809
|
||
|
140 9D-1 0.00135 0.14241 0.03809 -0.00921 -0.03809
|
||
|
141 9D+2 0.00965 0.00000 0.00268 0.00268 0.00000
|
||
|
142 9D-2 -0.00388 0.14241 0.03809 -0.03809 -0.00921
|
||
|
143 10F 0 0.00463 0.00862 -0.00356 0.00356 -0.00130
|
||
|
144 10F+1 0.00781 -0.00528 0.00461 0.00080 0.00025
|
||
|
145 10F-1 -0.00741 0.00528 0.00080 0.00461 -0.00025
|
||
|
146 10F+2 0.00158 0.00000 0.00308 0.00308 0.00000
|
||
|
147 10F-2 0.00000 0.01361 -0.00321 0.00321 0.00321
|
||
|
148 10F+3 0.00400 0.00682 -0.00093 -0.00103 0.00469
|
||
|
149 10F-3 0.00193 0.00682 0.00103 0.00093 0.00469
|
||
|
150 5 H 1S 0.00000 -0.03702 -0.00910 0.00910 -0.00910
|
||
|
151 2S 0.00000 0.04438 -0.17413 0.17413 -0.17413
|
||
|
152 3S 0.00000 -5.97621 2.82740 -2.82740 2.82740
|
||
|
153 4S 0.00000 -2.28677 0.31414 -0.31414 0.31414
|
||
|
154 5PX 0.01095 0.01269 0.03360 -0.00062 0.03360
|
||
|
155 5PY -0.02046 -0.01269 -0.00062 0.03360 -0.03360
|
||
|
156 5PZ 0.03141 -0.01269 -0.03360 0.03360 -0.00062
|
||
|
157 6PX -0.05164 -0.06991 -0.17252 0.00426 -0.17252
|
||
|
158 6PY 0.09649 0.06991 0.00426 -0.17252 0.17252
|
||
|
159 6PZ -0.14813 0.06991 0.17252 -0.17252 0.00426
|
||
|
160 7PX 0.32343 1.95825 0.33687 0.79063 0.33687
|
||
|
161 7PY -0.60427 -1.95825 0.79063 0.33687 -0.33687
|
||
|
162 7PZ 0.92770 -1.95825 -0.33687 0.33687 0.79063
|
||
|
163 8D 0 -0.00818 0.00000 0.00084 -0.00084 -0.00168
|
||
|
164 8D+1 -0.00041 -0.01338 -0.00379 -0.00227 0.00227
|
||
|
165 8D-1 0.00022 0.01338 -0.00227 -0.00379 -0.00227
|
||
|
166 8D+2 -0.00143 0.00000 0.00145 0.00145 0.00000
|
||
|
167 8D-2 0.00062 -0.01338 0.00227 -0.00227 -0.00379
|
||
|
168 9D 0 0.05520 0.00000 -0.00155 0.00155 0.00309
|
||
|
169 9D+1 0.00253 0.14241 -0.00921 0.03809 -0.03809
|
||
|
170 9D-1 -0.00135 -0.14241 0.03809 -0.00921 0.03809
|
||
|
171 9D+2 0.00965 0.00000 -0.00268 -0.00268 0.00000
|
||
|
172 9D-2 -0.00388 0.14241 -0.03809 0.03809 -0.00921
|
||
|
173 10F 0 0.00463 0.00862 0.00356 -0.00356 -0.00130
|
||
|
174 10F+1 -0.00781 0.00528 0.00461 0.00080 -0.00025
|
||
|
175 10F-1 0.00741 -0.00528 0.00080 0.00461 0.00025
|
||
|
176 10F+2 0.00158 0.00000 -0.00308 -0.00308 0.00000
|
||
|
177 10F-2 0.00000 0.01361 0.00321 -0.00321 0.00321
|
||
|
178 10F+3 -0.00400 -0.00682 -0.00093 -0.00103 -0.00469
|
||
|
179 10F-3 -0.00193 -0.00682 0.00103 0.00093 -0.00469
|
||
|
51 52 53 54 55
|
||
|
(A1)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 1.38056 1.48145 1.48145 1.48145 1.81691
|
||
|
1 1 Si 1S -0.10090 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.01067 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -1.06750 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -10.29637 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 22.15255 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S -1.78092 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.37433 0.00000 0.00000
|
||
|
8 7PY 0.00000 -0.37433 0.00000 0.00000 -0.25266
|
||
|
9 7PZ 0.00000 0.00000 0.00000 -0.37433 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.15783 0.00000 0.00000
|
||
|
11 8PY 0.00000 -0.15783 0.00000 0.00000 -0.17585
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.15783 0.00000
|
||
|
13 9PX 0.00000 0.00000 1.48265 0.00000 0.00000
|
||
|
14 9PY 0.00000 1.48265 0.00000 0.00000 1.02114
|
||
|
15 9PZ 0.00000 0.00000 0.00000 1.48265 0.00000
|
||
|
16 10PX 0.00000 0.00000 7.10435 0.00000 0.00000
|
||
|
17 10PY 0.00000 7.10435 0.00000 0.00000 6.53240
|
||
|
18 10PZ 0.00000 0.00000 0.00000 7.10435 0.00000
|
||
|
19 11PX 0.00000 0.00000 1.10157 0.00000 0.00000
|
||
|
20 11PY 0.00000 1.10157 0.00000 0.00000 0.26253
|
||
|
21 11PZ 0.00000 0.00000 0.00000 1.10157 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 2.89801 0.00000 0.00000 1.87126
|
||
|
24 12D-1 0.00000 0.00000 2.89801 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 2.89801 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 3.42012 0.00000 0.00000 2.17024
|
||
|
29 13D-1 0.00000 0.00000 3.42012 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 3.42012 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.13049 0.00000 0.00000 0.01857
|
||
|
34 14D-1 0.00000 0.00000 0.13049 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 0.13049 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 -1.70332 0.00000
|
||
|
38 15F+1 0.00000 0.00000 1.04307 0.00000 0.00000
|
||
|
39 15F-1 0.00000 1.04307 0.00000 0.00000 0.28022
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 3.19439 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -1.34659 0.00000 0.00000
|
||
|
43 15F-3 0.00000 1.34659 0.00000 0.00000 0.36176
|
||
|
44 16F 0 0.00000 0.00000 0.00000 -0.07513 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.04601 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.04601 0.00000 0.00000 0.27703
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.40486 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.05939 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.05939 0.00000 0.00000 0.35765
|
||
|
51 17G 0 -0.23020 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00516 0.00000 0.00000 -0.10122
|
||
|
53 17G-1 0.00000 0.00000 0.00516 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 -0.01459 0.00000
|
||
|
56 17G+3 0.00000 0.01364 0.00000 0.00000 -0.26779
|
||
|
57 17G-3 0.00000 0.00000 -0.01364 0.00000 0.00000
|
||
|
58 17G+4 -0.19456 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 0.00647 -0.03453 -0.03453 -0.03453 0.00156
|
||
|
61 2S -0.17965 0.05280 0.05280 0.05280 1.08094
|
||
|
62 3S -5.13993 -4.48397 -4.48397 -4.48397 -4.78751
|
||
|
63 4S 0.31333 -1.80299 -1.80299 -1.80299 -0.50597
|
||
|
64 5PX -0.02756 0.00612 0.01213 0.00612 -0.01047
|
||
|
65 5PY -0.02756 0.01213 0.00612 0.00612 -0.01419
|
||
|
66 5PZ -0.02756 0.00612 0.00612 0.01213 -0.01047
|
||
|
67 6PX 0.15806 -0.06652 -0.11380 -0.06652 0.03284
|
||
|
68 6PY 0.15806 -0.11380 -0.06652 -0.06652 0.04624
|
||
|
69 6PZ 0.15806 -0.06652 -0.06652 -0.11380 0.03284
|
||
|
70 7PX 0.99424 1.15751 1.70382 1.15751 1.08628
|
||
|
71 7PY 0.99424 1.70382 1.15751 1.15751 0.84225
|
||
|
72 7PZ 0.99424 1.15751 1.15751 1.70382 1.08628
|
||
|
73 8D 0 0.00000 -0.00197 -0.00197 0.00394 -0.00003
|
||
|
74 8D+1 0.01096 0.00587 0.01111 0.01111 -0.00488
|
||
|
75 8D-1 0.01096 0.01111 0.00587 0.01111 0.00425
|
||
|
76 8D+2 0.00000 -0.00341 0.00341 0.00000 -0.00006
|
||
|
77 8D-2 0.01096 0.01111 0.01111 0.00587 0.00425
|
||
|
78 9D 0 0.00000 0.01807 0.01807 -0.03614 -0.00463
|
||
|
79 9D+1 -0.16118 -0.06287 -0.11142 -0.11142 -0.02482
|
||
|
80 9D-1 -0.16118 -0.11142 -0.06287 -0.11142 -0.07653
|
||
|
81 9D+2 0.00000 0.03130 -0.03130 0.00000 -0.00802
|
||
|
82 9D-2 -0.16118 -0.11142 -0.11142 -0.06287 -0.07653
|
||
|
83 10F 0 -0.00236 -0.00814 -0.00814 -0.00478 -0.00854
|
||
|
84 10F+1 0.00144 -0.00005 0.00293 0.01001 0.00761
|
||
|
85 10F-1 0.00144 0.00293 -0.00005 0.01001 0.00531
|
||
|
86 10F+2 0.00000 -0.00636 0.00636 0.00000 0.00301
|
||
|
87 10F-2 0.00903 0.01423 0.01423 0.01423 0.01720
|
||
|
88 10F+3 -0.00186 -0.01033 -0.00378 -0.00254 -0.00491
|
||
|
89 10F-3 0.00186 0.00378 0.01033 0.00254 0.00685
|
||
|
90 3 H 1S 0.00647 0.03453 0.03453 -0.03453 -0.00156
|
||
|
91 2S -0.17965 -0.05280 -0.05280 0.05280 -1.08094
|
||
|
92 3S -5.13993 4.48397 4.48397 -4.48397 4.78751
|
||
|
93 4S 0.31333 1.80299 1.80299 -1.80299 0.50597
|
||
|
94 5PX 0.02756 0.00612 0.01213 -0.00612 -0.01047
|
||
|
95 5PY 0.02756 0.01213 0.00612 -0.00612 -0.01419
|
||
|
96 5PZ -0.02756 -0.00612 -0.00612 0.01213 0.01047
|
||
|
97 6PX -0.15806 -0.06652 -0.11380 0.06652 0.03284
|
||
|
98 6PY -0.15806 -0.11380 -0.06652 0.06652 0.04624
|
||
|
99 6PZ 0.15806 0.06652 0.06652 -0.11380 -0.03284
|
||
|
100 7PX -0.99424 1.15751 1.70382 -1.15751 1.08628
|
||
|
101 7PY -0.99424 1.70382 1.15751 -1.15751 0.84225
|
||
|
102 7PZ 0.99424 -1.15751 -1.15751 1.70382 -1.08628
|
||
|
103 8D 0 0.00000 0.00197 0.00197 0.00394 0.00003
|
||
|
104 8D+1 -0.01096 0.00587 0.01111 -0.01111 -0.00488
|
||
|
105 8D-1 -0.01096 0.01111 0.00587 -0.01111 0.00425
|
||
|
106 8D+2 0.00000 0.00341 -0.00341 0.00000 0.00006
|
||
|
107 8D-2 0.01096 -0.01111 -0.01111 0.00587 -0.00425
|
||
|
108 9D 0 0.00000 -0.01807 -0.01807 -0.03614 0.00463
|
||
|
109 9D+1 0.16118 -0.06287 -0.11142 0.11142 -0.02482
|
||
|
110 9D-1 0.16118 -0.11142 -0.06287 0.11142 -0.07653
|
||
|
111 9D+2 0.00000 -0.03130 0.03130 0.00000 0.00802
|
||
|
112 9D-2 -0.16118 0.11142 0.11142 -0.06287 0.07653
|
||
|
113 10F 0 -0.00236 0.00814 0.00814 -0.00478 0.00854
|
||
|
114 10F+1 -0.00144 -0.00005 0.00293 -0.01001 0.00761
|
||
|
115 10F-1 -0.00144 0.00293 -0.00005 -0.01001 0.00531
|
||
|
116 10F+2 0.00000 0.00636 -0.00636 0.00000 -0.00301
|
||
|
117 10F-2 0.00903 -0.01423 -0.01423 0.01423 -0.01720
|
||
|
118 10F+3 0.00186 -0.01033 -0.00378 0.00254 -0.00491
|
||
|
119 10F-3 -0.00186 0.00378 0.01033 -0.00254 0.00685
|
||
|
120 4 H 1S 0.00647 -0.03453 0.03453 0.03453 0.00156
|
||
|
121 2S -0.17965 0.05280 -0.05280 -0.05280 1.08094
|
||
|
122 3S -5.13993 -4.48397 4.48397 4.48397 -4.78751
|
||
|
123 4S 0.31333 -1.80299 1.80299 1.80299 -0.50597
|
||
|
124 5PX 0.02756 -0.00612 0.01213 0.00612 0.01047
|
||
|
125 5PY -0.02756 0.01213 -0.00612 -0.00612 -0.01419
|
||
|
126 5PZ 0.02756 -0.00612 0.00612 0.01213 0.01047
|
||
|
127 6PX -0.15806 0.06652 -0.11380 -0.06652 -0.03284
|
||
|
128 6PY 0.15806 -0.11380 0.06652 0.06652 0.04624
|
||
|
129 6PZ -0.15806 0.06652 -0.06652 -0.11380 -0.03284
|
||
|
130 7PX -0.99424 -1.15751 1.70382 1.15751 -1.08628
|
||
|
131 7PY 0.99424 1.70382 -1.15751 -1.15751 0.84225
|
||
|
132 7PZ -0.99424 -1.15751 1.15751 1.70382 -1.08628
|
||
|
133 8D 0 0.00000 -0.00197 0.00197 -0.00394 -0.00003
|
||
|
134 8D+1 0.01096 0.00587 -0.01111 -0.01111 -0.00488
|
||
|
135 8D-1 -0.01096 -0.01111 0.00587 0.01111 -0.00425
|
||
|
136 8D+2 0.00000 -0.00341 -0.00341 0.00000 -0.00006
|
||
|
137 8D-2 -0.01096 -0.01111 0.01111 0.00587 -0.00425
|
||
|
138 9D 0 0.00000 0.01807 -0.01807 0.03614 -0.00463
|
||
|
139 9D+1 -0.16118 -0.06287 0.11142 0.11142 -0.02482
|
||
|
140 9D-1 0.16118 0.11142 -0.06287 -0.11142 0.07653
|
||
|
141 9D+2 0.00000 0.03130 0.03130 0.00000 -0.00802
|
||
|
142 9D-2 0.16118 0.11142 -0.11142 -0.06287 0.07653
|
||
|
143 10F 0 0.00236 0.00814 -0.00814 -0.00478 0.00854
|
||
|
144 10F+1 -0.00144 0.00005 0.00293 0.01001 -0.00761
|
||
|
145 10F-1 0.00144 0.00293 0.00005 -0.01001 0.00531
|
||
|
146 10F+2 0.00000 0.00636 0.00636 0.00000 -0.00301
|
||
|
147 10F-2 0.00903 0.01423 -0.01423 -0.01423 0.01720
|
||
|
148 10F+3 0.00186 0.01033 -0.00378 -0.00254 0.00491
|
||
|
149 10F-3 0.00186 0.00378 -0.01033 -0.00254 0.00685
|
||
|
150 5 H 1S 0.00647 0.03453 -0.03453 0.03453 -0.00156
|
||
|
151 2S -0.17965 -0.05280 0.05280 -0.05280 -1.08094
|
||
|
152 3S -5.13993 4.48397 -4.48397 4.48397 4.78751
|
||
|
153 4S 0.31333 1.80299 -1.80299 1.80299 0.50597
|
||
|
154 5PX -0.02756 -0.00612 0.01213 -0.00612 0.01047
|
||
|
155 5PY 0.02756 0.01213 -0.00612 0.00612 -0.01419
|
||
|
156 5PZ 0.02756 0.00612 -0.00612 0.01213 -0.01047
|
||
|
157 6PX 0.15806 0.06652 -0.11380 0.06652 -0.03284
|
||
|
158 6PY -0.15806 -0.11380 0.06652 -0.06652 0.04624
|
||
|
159 6PZ -0.15806 -0.06652 0.06652 -0.11380 0.03284
|
||
|
160 7PX 0.99424 -1.15751 1.70382 -1.15751 -1.08628
|
||
|
161 7PY -0.99424 1.70382 -1.15751 1.15751 0.84225
|
||
|
162 7PZ -0.99424 1.15751 -1.15751 1.70382 1.08628
|
||
|
163 8D 0 0.00000 0.00197 -0.00197 -0.00394 0.00003
|
||
|
164 8D+1 -0.01096 0.00587 -0.01111 0.01111 -0.00488
|
||
|
165 8D-1 0.01096 -0.01111 0.00587 -0.01111 -0.00425
|
||
|
166 8D+2 0.00000 0.00341 0.00341 0.00000 0.00006
|
||
|
167 8D-2 -0.01096 0.01111 -0.01111 0.00587 0.00425
|
||
|
168 9D 0 0.00000 -0.01807 0.01807 0.03614 0.00463
|
||
|
169 9D+1 0.16118 -0.06287 0.11142 -0.11142 -0.02482
|
||
|
170 9D-1 -0.16118 0.11142 -0.06287 0.11142 0.07653
|
||
|
171 9D+2 0.00000 -0.03130 -0.03130 0.00000 0.00802
|
||
|
172 9D-2 0.16118 -0.11142 0.11142 -0.06287 -0.07653
|
||
|
173 10F 0 0.00236 -0.00814 0.00814 -0.00478 -0.00854
|
||
|
174 10F+1 0.00144 0.00005 0.00293 -0.01001 -0.00761
|
||
|
175 10F-1 -0.00144 0.00293 0.00005 0.01001 0.00531
|
||
|
176 10F+2 0.00000 -0.00636 -0.00636 0.00000 0.00301
|
||
|
177 10F-2 0.00903 -0.01423 0.01423 -0.01423 -0.01720
|
||
|
178 10F+3 -0.00186 0.01033 -0.00378 0.00254 0.00491
|
||
|
179 10F-3 -0.00186 0.00378 -0.01033 0.00254 0.00685
|
||
|
56 57 58 59 60
|
||
|
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
|
||
|
Eigenvalues -- 1.81691 1.81691 1.97931 1.97931 1.97931
|
||
|
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 -0.25266 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 -0.25266 0.00000 0.00000 0.00000
|
||
|
10 8PX -0.17585 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 -0.17585 0.00000 0.00000 0.00000
|
||
|
13 9PX 1.02114 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 1.02114 0.00000 0.00000 0.00000
|
||
|
16 10PX 6.53240 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 6.53240 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.26253 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.26253 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 1.87126 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 1.87126 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 2.17024 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 2.17024 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 0.01857 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 0.01857 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.45759 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.28022 0.00000 0.00000 -0.41256 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -0.41256 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.52185
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 -0.36176 0.00000 0.00000 -0.31957 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.31957 0.00000 0.00000
|
||
|
44 16F 0 0.00000 -0.45239 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.27703 0.00000 0.00000 0.51446 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.51446 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.65075
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 -0.35765 0.00000 0.00000 0.39850 0.00000
|
||
|
50 16F-3 0.00000 0.00000 -0.39850 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.07504 0.00000 0.00000
|
||
|
53 17G-1 -0.10122 0.00000 0.00000 0.07504 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.28628 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 -0.02836 0.00000 0.00000
|
||
|
57 17G-3 0.26779 0.00000 0.00000 0.02836 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 0.08022
|
||
|
60 2 H 1S 0.00156 0.00156 0.00000 0.00000 0.00000
|
||
|
61 2S 1.08094 1.08094 0.00000 0.00000 0.00000
|
||
|
62 3S -4.78751 -4.78751 0.00000 0.00000 0.00000
|
||
|
63 4S -0.50597 -0.50597 0.00000 0.00000 0.00000
|
||
|
64 5PX -0.01419 -0.01047 0.03842 0.00000 -0.03842
|
||
|
65 5PY -0.01047 -0.01047 0.00000 0.03842 0.03842
|
||
|
66 5PZ -0.01047 -0.01419 -0.03842 -0.03842 0.00000
|
||
|
67 6PX 0.04624 0.03284 -0.26222 0.00000 0.26222
|
||
|
68 6PY 0.03284 0.03284 0.00000 -0.26222 -0.26222
|
||
|
69 6PZ 0.03284 0.04624 0.26222 0.26222 0.00000
|
||
|
70 7PX 0.84225 1.08628 0.08966 0.00000 -0.08966
|
||
|
71 7PY 1.08628 1.08628 0.00000 0.08966 0.08966
|
||
|
72 7PZ 1.08628 0.84225 -0.08966 -0.08966 0.00000
|
||
|
73 8D 0 -0.00003 0.00007 0.00978 0.00978 0.00000
|
||
|
74 8D+1 0.00425 0.00425 0.00000 0.01836 0.01836
|
||
|
75 8D-1 -0.00488 0.00425 0.01836 0.00000 -0.01836
|
||
|
76 8D+2 0.00006 0.00000 -0.00565 0.00565 0.01129
|
||
|
77 8D-2 0.00425 -0.00488 -0.01836 -0.01836 0.00000
|
||
|
78 9D 0 -0.00463 0.00926 -0.09395 -0.09395 0.00000
|
||
|
79 9D+1 -0.07653 -0.07653 0.00000 -0.14173 -0.14173
|
||
|
80 9D-1 -0.02482 -0.07653 -0.14173 0.00000 0.14173
|
||
|
81 9D+2 0.00802 0.00000 0.05424 -0.05424 -0.10848
|
||
|
82 9D-2 -0.07653 -0.02482 0.14173 0.14173 0.00000
|
||
|
83 10F 0 -0.00854 -0.00867 -0.00323 -0.00323 0.00000
|
||
|
84 10F+1 0.00531 0.00285 -0.00687 -0.01042 -0.00291
|
||
|
85 10F-1 0.00761 0.00285 -0.01042 -0.00687 0.00291
|
||
|
86 10F+2 -0.00301 0.00000 0.00618 -0.00618 -0.01318
|
||
|
87 10F-2 0.01720 0.01720 0.00000 0.00000 0.00000
|
||
|
88 10F+3 -0.00685 -0.00860 -0.00123 -0.00807 -0.00634
|
||
|
89 10F-3 0.00491 0.00860 0.00807 0.00123 -0.00634
|
||
|
90 3 H 1S -0.00156 0.00156 0.00000 0.00000 0.00000
|
||
|
91 2S -1.08094 1.08094 0.00000 0.00000 0.00000
|
||
|
92 3S 4.78751 -4.78751 0.00000 0.00000 0.00000
|
||
|
93 4S 0.50597 -0.50597 0.00000 0.00000 0.00000
|
||
|
94 5PX -0.01419 0.01047 0.03842 0.00000 0.03842
|
||
|
95 5PY -0.01047 0.01047 0.00000 0.03842 -0.03842
|
||
|
96 5PZ 0.01047 -0.01419 0.03842 0.03842 0.00000
|
||
|
97 6PX 0.04624 -0.03284 -0.26222 0.00000 -0.26222
|
||
|
98 6PY 0.03284 -0.03284 0.00000 -0.26222 0.26222
|
||
|
99 6PZ -0.03284 0.04624 -0.26222 -0.26222 0.00000
|
||
|
100 7PX 0.84225 -1.08628 0.08966 0.00000 0.08966
|
||
|
101 7PY 1.08628 -1.08628 0.00000 0.08966 -0.08966
|
||
|
102 7PZ -1.08628 0.84225 0.08966 0.08966 0.00000
|
||
|
103 8D 0 0.00003 0.00007 -0.00978 -0.00978 0.00000
|
||
|
104 8D+1 0.00425 -0.00425 0.00000 0.01836 -0.01836
|
||
|
105 8D-1 -0.00488 -0.00425 0.01836 0.00000 0.01836
|
||
|
106 8D+2 -0.00006 0.00000 0.00565 -0.00565 0.01129
|
||
|
107 8D-2 -0.00425 -0.00488 0.01836 0.01836 0.00000
|
||
|
108 9D 0 0.00463 0.00926 0.09395 0.09395 0.00000
|
||
|
109 9D+1 -0.07653 0.07653 0.00000 -0.14173 0.14173
|
||
|
110 9D-1 -0.02482 0.07653 -0.14173 0.00000 -0.14173
|
||
|
111 9D+2 -0.00802 0.00000 -0.05424 0.05424 -0.10848
|
||
|
112 9D-2 0.07653 -0.02482 -0.14173 -0.14173 0.00000
|
||
|
113 10F 0 0.00854 -0.00867 0.00323 0.00323 0.00000
|
||
|
114 10F+1 0.00531 -0.00285 -0.00687 -0.01042 0.00291
|
||
|
115 10F-1 0.00761 -0.00285 -0.01042 -0.00687 -0.00291
|
||
|
116 10F+2 0.00301 0.00000 -0.00618 0.00618 -0.01318
|
||
|
117 10F-2 -0.01720 0.01720 0.00000 0.00000 0.00000
|
||
|
118 10F+3 -0.00685 0.00860 -0.00123 -0.00807 0.00634
|
||
|
119 10F-3 0.00491 -0.00860 0.00807 0.00123 0.00634
|
||
|
120 4 H 1S -0.00156 -0.00156 0.00000 0.00000 0.00000
|
||
|
121 2S -1.08094 -1.08094 0.00000 0.00000 0.00000
|
||
|
122 3S 4.78751 4.78751 0.00000 0.00000 0.00000
|
||
|
123 4S 0.50597 0.50597 0.00000 0.00000 0.00000
|
||
|
124 5PX -0.01419 -0.01047 -0.03842 0.00000 -0.03842
|
||
|
125 5PY 0.01047 0.01047 0.00000 -0.03842 -0.03842
|
||
|
126 5PZ -0.01047 -0.01419 0.03842 -0.03842 0.00000
|
||
|
127 6PX 0.04624 0.03284 0.26222 0.00000 0.26222
|
||
|
128 6PY -0.03284 -0.03284 0.00000 0.26222 0.26222
|
||
|
129 6PZ 0.03284 0.04624 -0.26222 0.26222 0.00000
|
||
|
130 7PX 0.84225 1.08628 -0.08966 0.00000 -0.08966
|
||
|
131 7PY -1.08628 -1.08628 0.00000 -0.08966 -0.08966
|
||
|
132 7PZ 1.08628 0.84225 0.08966 -0.08966 0.00000
|
||
|
133 8D 0 0.00003 -0.00007 0.00978 -0.00978 0.00000
|
||
|
134 8D+1 -0.00425 -0.00425 0.00000 -0.01836 -0.01836
|
||
|
135 8D-1 -0.00488 0.00425 -0.01836 0.00000 -0.01836
|
||
|
136 8D+2 -0.00006 0.00000 -0.00565 -0.00565 -0.01129
|
||
|
137 8D-2 0.00425 -0.00488 0.01836 -0.01836 0.00000
|
||
|
138 9D 0 0.00463 -0.00926 -0.09395 0.09395 0.00000
|
||
|
139 9D+1 0.07653 0.07653 0.00000 0.14173 0.14173
|
||
|
140 9D-1 -0.02482 -0.07653 0.14173 0.00000 0.14173
|
||
|
141 9D+2 -0.00802 0.00000 0.05424 0.05424 0.10848
|
||
|
142 9D-2 -0.07653 -0.02482 -0.14173 0.14173 0.00000
|
||
|
143 10F 0 -0.00854 -0.00867 0.00323 -0.00323 0.00000
|
||
|
144 10F+1 0.00531 0.00285 0.00687 -0.01042 -0.00291
|
||
|
145 10F-1 -0.00761 -0.00285 -0.01042 0.00687 -0.00291
|
||
|
146 10F+2 -0.00301 0.00000 -0.00618 -0.00618 -0.01318
|
||
|
147 10F-2 -0.01720 -0.01720 0.00000 0.00000 0.00000
|
||
|
148 10F+3 -0.00685 -0.00860 0.00123 -0.00807 -0.00634
|
||
|
149 10F-3 -0.00491 -0.00860 0.00807 -0.00123 0.00634
|
||
|
150 5 H 1S 0.00156 -0.00156 0.00000 0.00000 0.00000
|
||
|
151 2S 1.08094 -1.08094 0.00000 0.00000 0.00000
|
||
|
152 3S -4.78751 4.78751 0.00000 0.00000 0.00000
|
||
|
153 4S -0.50597 0.50597 0.00000 0.00000 0.00000
|
||
|
154 5PX -0.01419 0.01047 -0.03842 0.00000 0.03842
|
||
|
155 5PY 0.01047 -0.01047 0.00000 -0.03842 0.03842
|
||
|
156 5PZ 0.01047 -0.01419 -0.03842 0.03842 0.00000
|
||
|
157 6PX 0.04624 -0.03284 0.26222 0.00000 -0.26222
|
||
|
158 6PY -0.03284 0.03284 0.00000 0.26222 -0.26222
|
||
|
159 6PZ -0.03284 0.04624 0.26222 -0.26222 0.00000
|
||
|
160 7PX 0.84225 -1.08628 -0.08966 0.00000 0.08966
|
||
|
161 7PY -1.08628 1.08628 0.00000 -0.08966 0.08966
|
||
|
162 7PZ -1.08628 0.84225 -0.08966 0.08966 0.00000
|
||
|
163 8D 0 -0.00003 -0.00007 -0.00978 0.00978 0.00000
|
||
|
164 8D+1 -0.00425 0.00425 0.00000 -0.01836 0.01836
|
||
|
165 8D-1 -0.00488 -0.00425 -0.01836 0.00000 0.01836
|
||
|
166 8D+2 0.00006 0.00000 0.00565 0.00565 -0.01129
|
||
|
167 8D-2 -0.00425 -0.00488 -0.01836 0.01836 0.00000
|
||
|
168 9D 0 -0.00463 -0.00926 0.09395 -0.09395 0.00000
|
||
|
169 9D+1 0.07653 -0.07653 0.00000 0.14173 -0.14173
|
||
|
170 9D-1 -0.02482 0.07653 0.14173 0.00000 -0.14173
|
||
|
171 9D+2 0.00802 0.00000 -0.05424 -0.05424 0.10848
|
||
|
172 9D-2 0.07653 -0.02482 0.14173 -0.14173 0.00000
|
||
|
173 10F 0 0.00854 -0.00867 -0.00323 0.00323 0.00000
|
||
|
174 10F+1 0.00531 -0.00285 0.00687 -0.01042 0.00291
|
||
|
175 10F-1 -0.00761 0.00285 -0.01042 0.00687 0.00291
|
||
|
176 10F+2 0.00301 0.00000 0.00618 0.00618 -0.01318
|
||
|
177 10F-2 0.01720 -0.01720 0.00000 0.00000 0.00000
|
||
|
178 10F+3 -0.00685 0.00860 0.00123 -0.00807 0.00634
|
||
|
179 10F-3 -0.00491 0.00860 0.00807 -0.00123 -0.00634
|
||
|
61 62 63 64 65
|
||
|
(E)--V (E)--V (A1)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 2.01283 2.01283 2.06208 2.21767 2.21767
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.03383 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.04969 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.39249 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -12.92411 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 36.87736 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 1.90938 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.02595 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.02595
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 -0.02190 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.02190
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 -0.41579 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.41579
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 1.63192 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 1.63192
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.60880 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.60880
|
||
|
22 12D 0 0.50847 -0.29846 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.95946 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.29846 0.50847 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.95946
|
||
|
27 13D 0 -0.31920 0.18736 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 -0.02762 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 -0.18736 -0.31920 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.02762
|
||
|
32 14D 0 0.39714 -0.23312 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.26996 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.23312 0.39714 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.26996
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.89365
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.54725 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 4.05225 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 0.70649 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.85717
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.52491 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 1.02670 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 -0.67765 0.00000
|
||
|
51 17G 0 -0.23086 0.13551 -0.47376 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 -0.14804 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.20993 0.35765 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.41872
|
||
|
56 17G+3 0.00000 0.00000 0.00000 -0.39168 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.27316 -0.16034 -0.40040 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 -0.00191 0.00537 0.00537
|
||
|
61 2S 0.00000 0.00000 1.28648 0.02793 0.02793
|
||
|
62 3S 0.00000 0.00000 -10.83114 -0.81549 -0.81549
|
||
|
63 4S 0.00000 0.00000 -0.50306 -0.42285 -0.42285
|
||
|
64 5PX -0.00003 -0.00383 -0.02199 0.01354 0.01354
|
||
|
65 5PY 0.00333 0.00189 -0.02199 -0.04477 0.01354
|
||
|
66 5PZ -0.00330 0.00194 -0.02199 0.01354 -0.04477
|
||
|
67 6PX 0.00017 0.02416 0.09131 -0.08660 -0.08660
|
||
|
68 6PY -0.02101 -0.01193 0.09131 0.36773 -0.08660
|
||
|
69 6PZ 0.02084 -0.01223 0.09131 -0.08660 0.36773
|
||
|
70 7PX -0.00138 -0.19143 2.55252 0.08823 0.08823
|
||
|
71 7PY 0.16647 0.09452 2.55252 -0.23952 0.08823
|
||
|
72 7PZ -0.16509 0.09691 2.55252 0.08823 -0.23952
|
||
|
73 8D 0 0.03080 -0.01808 0.00000 -0.00249 0.00498
|
||
|
74 8D+1 -0.02385 -0.01354 0.00830 -0.00930 -0.00142
|
||
|
75 8D-1 0.00020 0.02742 0.00830 -0.00142 -0.00142
|
||
|
76 8D+2 0.01808 0.03080 0.00000 -0.00431 0.00000
|
||
|
77 8D-2 0.02365 -0.01388 0.00830 -0.00142 -0.00930
|
||
|
78 9D 0 -0.22692 0.13320 0.00000 0.00828 -0.01655
|
||
|
79 9D+1 0.17205 0.09769 -0.19752 0.08042 0.01440
|
||
|
80 9D-1 -0.00142 -0.19785 -0.19752 0.01440 0.01440
|
||
|
81 9D+2 -0.13320 -0.22692 0.00000 0.01433 0.00000
|
||
|
82 9D-2 -0.17063 0.10016 -0.19752 0.01440 0.08042
|
||
|
83 10F 0 -0.00719 0.00422 -0.01804 0.01136 -0.01372
|
||
|
84 10F+1 0.00082 0.00510 0.01105 0.00419 -0.01810
|
||
|
85 10F-1 -0.00405 -0.00320 0.01105 0.00840 -0.01810
|
||
|
86 10F+2 0.00050 0.00086 0.00000 0.01409 0.00000
|
||
|
87 10F-2 0.00000 0.00000 0.03866 -0.00514 -0.00514
|
||
|
88 10F+3 0.00056 -0.00659 -0.01426 0.01761 0.00035
|
||
|
89 10F-3 -0.00603 -0.00272 0.01426 0.01085 -0.00035
|
||
|
90 3 H 1S 0.00000 0.00000 -0.00191 -0.00537 0.00537
|
||
|
91 2S 0.00000 0.00000 1.28648 -0.02793 0.02793
|
||
|
92 3S 0.00000 0.00000 -10.83114 0.81549 -0.81549
|
||
|
93 4S 0.00000 0.00000 -0.50306 0.42285 -0.42285
|
||
|
94 5PX 0.00003 0.00383 0.02199 0.01354 -0.01354
|
||
|
95 5PY -0.00333 -0.00189 0.02199 -0.04477 -0.01354
|
||
|
96 5PZ -0.00330 0.00194 -0.02199 -0.01354 -0.04477
|
||
|
97 6PX -0.00017 -0.02416 -0.09131 -0.08660 0.08660
|
||
|
98 6PY 0.02101 0.01193 -0.09131 0.36773 0.08660
|
||
|
99 6PZ 0.02084 -0.01223 0.09131 0.08660 0.36773
|
||
|
100 7PX 0.00138 0.19143 -2.55252 0.08823 -0.08823
|
||
|
101 7PY -0.16647 -0.09452 -2.55252 -0.23952 -0.08823
|
||
|
102 7PZ -0.16509 0.09691 2.55252 -0.08823 -0.23952
|
||
|
103 8D 0 0.03080 -0.01808 0.00000 0.00249 0.00498
|
||
|
104 8D+1 0.02385 0.01354 -0.00830 -0.00930 0.00142
|
||
|
105 8D-1 -0.00020 -0.02742 -0.00830 -0.00142 0.00142
|
||
|
106 8D+2 0.01808 0.03080 0.00000 0.00431 0.00000
|
||
|
107 8D-2 0.02365 -0.01388 0.00830 0.00142 -0.00930
|
||
|
108 9D 0 -0.22692 0.13320 0.00000 -0.00828 -0.01655
|
||
|
109 9D+1 -0.17205 -0.09769 0.19752 0.08042 -0.01440
|
||
|
110 9D-1 0.00142 0.19785 0.19752 0.01440 -0.01440
|
||
|
111 9D+2 -0.13320 -0.22692 0.00000 -0.01433 0.00000
|
||
|
112 9D-2 -0.17063 0.10016 -0.19752 -0.01440 0.08042
|
||
|
113 10F 0 -0.00719 0.00422 -0.01804 -0.01136 -0.01372
|
||
|
114 10F+1 -0.00082 -0.00510 -0.01105 0.00419 0.01810
|
||
|
115 10F-1 0.00405 0.00320 -0.01105 0.00840 0.01810
|
||
|
116 10F+2 0.00050 0.00086 0.00000 -0.01409 0.00000
|
||
|
117 10F-2 0.00000 0.00000 0.03866 0.00514 -0.00514
|
||
|
118 10F+3 -0.00056 0.00659 0.01426 0.01761 -0.00035
|
||
|
119 10F-3 0.00603 0.00272 -0.01426 0.01085 0.00035
|
||
|
120 4 H 1S 0.00000 0.00000 -0.00191 0.00537 -0.00537
|
||
|
121 2S 0.00000 0.00000 1.28648 0.02793 -0.02793
|
||
|
122 3S 0.00000 0.00000 -10.83114 -0.81549 0.81549
|
||
|
123 4S 0.00000 0.00000 -0.50306 -0.42285 0.42285
|
||
|
124 5PX 0.00003 0.00383 0.02199 -0.01354 0.01354
|
||
|
125 5PY 0.00333 0.00189 -0.02199 -0.04477 -0.01354
|
||
|
126 5PZ 0.00330 -0.00194 0.02199 -0.01354 -0.04477
|
||
|
127 6PX -0.00017 -0.02416 -0.09131 0.08660 -0.08660
|
||
|
128 6PY -0.02101 -0.01193 0.09131 0.36773 0.08660
|
||
|
129 6PZ -0.02084 0.01223 -0.09131 0.08660 0.36773
|
||
|
130 7PX 0.00138 0.19143 -2.55252 -0.08823 0.08823
|
||
|
131 7PY 0.16647 0.09452 2.55252 -0.23952 -0.08823
|
||
|
132 7PZ 0.16509 -0.09691 -2.55252 -0.08823 -0.23952
|
||
|
133 8D 0 0.03080 -0.01808 0.00000 -0.00249 -0.00498
|
||
|
134 8D+1 -0.02385 -0.01354 0.00830 -0.00930 0.00142
|
||
|
135 8D-1 -0.00020 -0.02742 -0.00830 0.00142 -0.00142
|
||
|
136 8D+2 0.01808 0.03080 0.00000 -0.00431 0.00000
|
||
|
137 8D-2 -0.02365 0.01388 -0.00830 0.00142 -0.00930
|
||
|
138 9D 0 -0.22692 0.13320 0.00000 0.00828 0.01655
|
||
|
139 9D+1 0.17205 0.09769 -0.19752 0.08042 -0.01440
|
||
|
140 9D-1 0.00142 0.19785 0.19752 -0.01440 0.01440
|
||
|
141 9D+2 -0.13320 -0.22692 0.00000 0.01433 0.00000
|
||
|
142 9D-2 0.17063 -0.10016 0.19752 -0.01440 0.08042
|
||
|
143 10F 0 0.00719 -0.00422 0.01804 -0.01136 -0.01372
|
||
|
144 10F+1 -0.00082 -0.00510 -0.01105 -0.00419 -0.01810
|
||
|
145 10F-1 -0.00405 -0.00320 0.01105 0.00840 0.01810
|
||
|
146 10F+2 -0.00050 -0.00086 0.00000 -0.01409 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.03866 -0.00514 0.00514
|
||
|
148 10F+3 -0.00056 0.00659 0.01426 -0.01761 0.00035
|
||
|
149 10F-3 -0.00603 -0.00272 0.01426 0.01085 0.00035
|
||
|
150 5 H 1S 0.00000 0.00000 -0.00191 -0.00537 -0.00537
|
||
|
151 2S 0.00000 0.00000 1.28648 -0.02793 -0.02793
|
||
|
152 3S 0.00000 0.00000 -10.83114 0.81549 0.81549
|
||
|
153 4S 0.00000 0.00000 -0.50306 0.42285 0.42285
|
||
|
154 5PX -0.00003 -0.00383 -0.02199 -0.01354 -0.01354
|
||
|
155 5PY -0.00333 -0.00189 0.02199 -0.04477 0.01354
|
||
|
156 5PZ 0.00330 -0.00194 0.02199 0.01354 -0.04477
|
||
|
157 6PX 0.00017 0.02416 0.09131 0.08660 0.08660
|
||
|
158 6PY 0.02101 0.01193 -0.09131 0.36773 -0.08660
|
||
|
159 6PZ -0.02084 0.01223 -0.09131 -0.08660 0.36773
|
||
|
160 7PX -0.00138 -0.19143 2.55252 -0.08823 -0.08823
|
||
|
161 7PY -0.16647 -0.09452 -2.55252 -0.23952 0.08823
|
||
|
162 7PZ 0.16509 -0.09691 -2.55252 0.08823 -0.23952
|
||
|
163 8D 0 0.03080 -0.01808 0.00000 0.00249 -0.00498
|
||
|
164 8D+1 0.02385 0.01354 -0.00830 -0.00930 -0.00142
|
||
|
165 8D-1 0.00020 0.02742 0.00830 0.00142 0.00142
|
||
|
166 8D+2 0.01808 0.03080 0.00000 0.00431 0.00000
|
||
|
167 8D-2 -0.02365 0.01388 -0.00830 -0.00142 -0.00930
|
||
|
168 9D 0 -0.22692 0.13320 0.00000 -0.00828 0.01655
|
||
|
169 9D+1 -0.17205 -0.09769 0.19752 0.08042 0.01440
|
||
|
170 9D-1 -0.00142 -0.19785 -0.19752 -0.01440 -0.01440
|
||
|
171 9D+2 -0.13320 -0.22692 0.00000 -0.01433 0.00000
|
||
|
172 9D-2 0.17063 -0.10016 0.19752 0.01440 0.08042
|
||
|
173 10F 0 0.00719 -0.00422 0.01804 0.01136 -0.01372
|
||
|
174 10F+1 0.00082 0.00510 0.01105 -0.00419 0.01810
|
||
|
175 10F-1 0.00405 0.00320 -0.01105 0.00840 -0.01810
|
||
|
176 10F+2 -0.00050 -0.00086 0.00000 0.01409 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.03866 0.00514 0.00514
|
||
|
178 10F+3 0.00056 -0.00659 -0.01426 -0.01761 -0.00035
|
||
|
179 10F-3 0.00603 0.00272 -0.01426 0.01085 -0.00035
|
||
|
66 67 68 69 70
|
||
|
(T2)--V (E)--V (E)--V (A1)--V (T1)--V
|
||
|
Eigenvalues -- 2.21767 2.28175 2.28175 2.29055 2.30751
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00549 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.06645 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.15352 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.55730 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 4.95898 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.36065 0.00000
|
||
|
7 7PX 0.02595 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 -0.02190 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 -0.41579 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 1.63192 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 0.60880 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 -0.00984 -0.00067 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.95946 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00067 -0.00984 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 1.84453 0.12553 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 -0.02762 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 -0.12553 1.84453 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 -1.47978 -0.10071 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.26996 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.10071 -1.47978 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 0.54725 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 1.15564
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 -0.65061 0.00000
|
||
|
42 15F+3 -0.70649 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.89516
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 -0.52491 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.37668
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 1.05191 0.00000
|
||
|
49 16F+3 0.67765 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.29177
|
||
|
51 17G 0 0.00000 -0.19211 -0.01307 0.34959 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.31440
|
||
|
53 17G-1 -0.14804 0.00000 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 -0.02025 0.29762 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 -0.11883
|
||
|
57 17G-3 0.39168 0.00000 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.22731 0.01547 0.29546 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00537 0.00000 0.00000 -0.01816 0.00000
|
||
|
61 2S 0.02793 0.00000 0.00000 0.22503 0.00000
|
||
|
62 3S -0.81549 0.00000 0.00000 -1.04384 0.00000
|
||
|
63 4S -0.42285 0.00000 0.00000 -0.43574 0.00000
|
||
|
64 5PX -0.04477 0.00450 -0.00670 0.02720 -0.00714
|
||
|
65 5PY 0.01354 0.00355 0.00725 0.02720 0.00000
|
||
|
66 5PZ 0.01354 -0.00805 -0.00055 0.02720 0.00714
|
||
|
67 6PX 0.36773 -0.04730 0.07041 -0.28466 0.04984
|
||
|
68 6PY -0.08660 -0.03733 -0.07617 -0.28466 0.00000
|
||
|
69 6PZ -0.08660 0.08463 0.00576 -0.28466 -0.04984
|
||
|
70 7PX -0.23952 0.21764 -0.32397 0.74605 0.40096
|
||
|
71 7PY 0.08823 0.17174 0.35047 0.74605 0.00000
|
||
|
72 7PZ 0.08823 -0.38939 -0.02650 0.74605 -0.40096
|
||
|
73 8D 0 -0.00249 0.00998 0.00068 0.00000 -0.03182
|
||
|
74 8D+1 -0.00142 -0.00226 -0.00461 0.01267 0.00000
|
||
|
75 8D-1 -0.00930 -0.00286 0.00426 0.01267 0.03499
|
||
|
76 8D+2 0.00431 -0.00068 0.00998 0.00000 0.01837
|
||
|
77 8D-2 -0.00142 0.00512 0.00035 0.01267 -0.03499
|
||
|
78 9D 0 0.00828 -0.01581 -0.00108 0.00000 0.28541
|
||
|
79 9D+1 0.01440 0.03612 0.07372 -0.11123 0.00000
|
||
|
80 9D-1 0.08042 0.04578 -0.06814 -0.11123 -0.26809
|
||
|
81 9D+2 -0.01433 0.00108 -0.01581 0.00000 -0.16478
|
||
|
82 9D-2 0.01440 -0.08190 -0.00557 -0.11123 0.26809
|
||
|
83 10F 0 0.01136 -0.01431 -0.00097 -0.00848 -0.00101
|
||
|
84 10F+1 0.00840 -0.02406 -0.00559 0.00519 -0.00432
|
||
|
85 10F-1 0.00419 -0.02460 0.00228 0.00519 -0.00285
|
||
|
86 10F+2 -0.01409 0.00198 -0.02914 0.00000 0.00468
|
||
|
87 10F-2 -0.00514 0.00000 0.00000 0.02031 0.00000
|
||
|
88 10F+3 -0.01085 -0.00853 -0.01938 -0.00670 -0.00207
|
||
|
89 10F-3 -0.01761 0.01107 -0.01805 0.00670 0.00221
|
||
|
90 3 H 1S -0.00537 0.00000 0.00000 -0.01816 0.00000
|
||
|
91 2S -0.02793 0.00000 0.00000 0.22503 0.00000
|
||
|
92 3S 0.81549 0.00000 0.00000 -1.04384 0.00000
|
||
|
93 4S 0.42285 0.00000 0.00000 -0.43574 0.00000
|
||
|
94 5PX -0.04477 -0.00450 0.00670 -0.02720 -0.00714
|
||
|
95 5PY 0.01354 -0.00355 -0.00725 -0.02720 0.00000
|
||
|
96 5PZ -0.01354 -0.00805 -0.00055 0.02720 -0.00714
|
||
|
97 6PX 0.36773 0.04730 -0.07041 0.28466 0.04984
|
||
|
98 6PY -0.08660 0.03733 0.07617 0.28466 0.00000
|
||
|
99 6PZ 0.08660 0.08463 0.00576 -0.28466 0.04984
|
||
|
100 7PX -0.23952 -0.21764 0.32397 -0.74605 0.40096
|
||
|
101 7PY 0.08823 -0.17174 -0.35047 -0.74605 0.00000
|
||
|
102 7PZ -0.08823 -0.38939 -0.02650 0.74605 0.40096
|
||
|
103 8D 0 0.00249 0.00998 0.00068 0.00000 0.03182
|
||
|
104 8D+1 -0.00142 0.00226 0.00461 -0.01267 0.00000
|
||
|
105 8D-1 -0.00930 0.00286 -0.00426 -0.01267 0.03499
|
||
|
106 8D+2 -0.00431 -0.00068 0.00998 0.00000 -0.01837
|
||
|
107 8D-2 0.00142 0.00512 0.00035 0.01267 0.03499
|
||
|
108 9D 0 -0.00828 -0.01581 -0.00108 0.00000 -0.28541
|
||
|
109 9D+1 0.01440 -0.03612 -0.07372 0.11123 0.00000
|
||
|
110 9D-1 0.08042 -0.04578 0.06814 0.11123 -0.26809
|
||
|
111 9D+2 0.01433 0.00108 -0.01581 0.00000 0.16478
|
||
|
112 9D-2 -0.01440 -0.08190 -0.00557 -0.11123 -0.26809
|
||
|
113 10F 0 -0.01136 -0.01431 -0.00097 -0.00848 0.00101
|
||
|
114 10F+1 0.00840 0.02406 0.00559 -0.00519 -0.00432
|
||
|
115 10F-1 0.00419 0.02460 -0.00228 -0.00519 -0.00285
|
||
|
116 10F+2 0.01409 0.00198 -0.02914 0.00000 -0.00468
|
||
|
117 10F-2 0.00514 0.00000 0.00000 0.02031 0.00000
|
||
|
118 10F+3 -0.01085 0.00853 0.01938 0.00670 -0.00207
|
||
|
119 10F-3 -0.01761 -0.01107 0.01805 -0.00670 0.00221
|
||
|
120 4 H 1S -0.00537 0.00000 0.00000 -0.01816 0.00000
|
||
|
121 2S -0.02793 0.00000 0.00000 0.22503 0.00000
|
||
|
122 3S 0.81549 0.00000 0.00000 -1.04384 0.00000
|
||
|
123 4S 0.42285 0.00000 0.00000 -0.43574 0.00000
|
||
|
124 5PX -0.04477 -0.00450 0.00670 -0.02720 0.00714
|
||
|
125 5PY -0.01354 0.00355 0.00725 0.02720 0.00000
|
||
|
126 5PZ 0.01354 0.00805 0.00055 -0.02720 -0.00714
|
||
|
127 6PX 0.36773 0.04730 -0.07041 0.28466 -0.04984
|
||
|
128 6PY 0.08660 -0.03733 -0.07617 -0.28466 0.00000
|
||
|
129 6PZ -0.08660 -0.08463 -0.00576 0.28466 0.04984
|
||
|
130 7PX -0.23952 -0.21764 0.32397 -0.74605 -0.40096
|
||
|
131 7PY -0.08823 0.17174 0.35047 0.74605 0.00000
|
||
|
132 7PZ 0.08823 0.38939 0.02650 -0.74605 0.40096
|
||
|
133 8D 0 0.00249 0.00998 0.00068 0.00000 -0.03182
|
||
|
134 8D+1 0.00142 -0.00226 -0.00461 0.01267 0.00000
|
||
|
135 8D-1 -0.00930 0.00286 -0.00426 -0.01267 -0.03499
|
||
|
136 8D+2 -0.00431 -0.00068 0.00998 0.00000 0.01837
|
||
|
137 8D-2 -0.00142 -0.00512 -0.00035 -0.01267 0.03499
|
||
|
138 9D 0 -0.00828 -0.01581 -0.00108 0.00000 0.28541
|
||
|
139 9D+1 -0.01440 0.03612 0.07372 -0.11123 0.00000
|
||
|
140 9D-1 0.08042 -0.04578 0.06814 0.11123 0.26809
|
||
|
141 9D+2 0.01433 0.00108 -0.01581 0.00000 -0.16478
|
||
|
142 9D-2 0.01440 0.08190 0.00557 0.11123 -0.26809
|
||
|
143 10F 0 0.01136 0.01431 0.00097 0.00848 0.00101
|
||
|
144 10F+1 0.00840 0.02406 0.00559 -0.00519 0.00432
|
||
|
145 10F-1 -0.00419 -0.02460 0.00228 0.00519 -0.00285
|
||
|
146 10F+2 -0.01409 -0.00198 0.02914 0.00000 -0.00468
|
||
|
147 10F-2 0.00514 0.00000 0.00000 0.02031 0.00000
|
||
|
148 10F+3 -0.01085 0.00853 0.01938 0.00670 0.00207
|
||
|
149 10F-3 0.01761 0.01107 -0.01805 0.00670 0.00221
|
||
|
150 5 H 1S 0.00537 0.00000 0.00000 -0.01816 0.00000
|
||
|
151 2S 0.02793 0.00000 0.00000 0.22503 0.00000
|
||
|
152 3S -0.81549 0.00000 0.00000 -1.04384 0.00000
|
||
|
153 4S -0.42285 0.00000 0.00000 -0.43574 0.00000
|
||
|
154 5PX -0.04477 0.00450 -0.00670 0.02720 0.00714
|
||
|
155 5PY -0.01354 -0.00355 -0.00725 -0.02720 0.00000
|
||
|
156 5PZ -0.01354 0.00805 0.00055 -0.02720 0.00714
|
||
|
157 6PX 0.36773 -0.04730 0.07041 -0.28466 -0.04984
|
||
|
158 6PY 0.08660 0.03733 0.07617 0.28466 0.00000
|
||
|
159 6PZ 0.08660 -0.08463 -0.00576 0.28466 -0.04984
|
||
|
160 7PX -0.23952 0.21764 -0.32397 0.74605 -0.40096
|
||
|
161 7PY -0.08823 -0.17174 -0.35047 -0.74605 0.00000
|
||
|
162 7PZ -0.08823 0.38939 0.02650 -0.74605 -0.40096
|
||
|
163 8D 0 -0.00249 0.00998 0.00068 0.00000 0.03182
|
||
|
164 8D+1 0.00142 0.00226 0.00461 -0.01267 0.00000
|
||
|
165 8D-1 -0.00930 -0.00286 0.00426 0.01267 -0.03499
|
||
|
166 8D+2 0.00431 -0.00068 0.00998 0.00000 -0.01837
|
||
|
167 8D-2 0.00142 -0.00512 -0.00035 -0.01267 -0.03499
|
||
|
168 9D 0 0.00828 -0.01581 -0.00108 0.00000 -0.28541
|
||
|
169 9D+1 -0.01440 -0.03612 -0.07372 0.11123 0.00000
|
||
|
170 9D-1 0.08042 0.04578 -0.06814 -0.11123 0.26809
|
||
|
171 9D+2 -0.01433 0.00108 -0.01581 0.00000 0.16478
|
||
|
172 9D-2 -0.01440 0.08190 0.00557 0.11123 0.26809
|
||
|
173 10F 0 -0.01136 0.01431 0.00097 0.00848 -0.00101
|
||
|
174 10F+1 0.00840 -0.02406 -0.00559 0.00519 0.00432
|
||
|
175 10F-1 -0.00419 0.02460 -0.00228 -0.00519 -0.00285
|
||
|
176 10F+2 0.01409 -0.00198 0.02914 0.00000 0.00468
|
||
|
177 10F-2 -0.00514 0.00000 0.00000 0.02031 0.00000
|
||
|
178 10F+3 -0.01085 -0.00853 -0.01938 -0.00670 0.00207
|
||
|
179 10F-3 0.01761 -0.01107 0.01805 -0.00670 0.00221
|
||
|
71 72 73 74 75
|
||
|
(T1)--V (T1)--V (T2)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 2.30751 2.30751 2.46513 2.46513 2.46513
|
||
|
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 0.00000 -0.04685
|
||
|
8 7PY 0.00000 0.00000 -0.04685 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 -0.04685 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.00707
|
||
|
11 8PY 0.00000 0.00000 -0.00707 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.00707 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.02087
|
||
|
14 9PY 0.00000 0.00000 0.02087 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.02087 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 2.81108
|
||
|
17 10PY 0.00000 0.00000 2.81108 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 2.81108 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.27817
|
||
|
20 11PY 0.00000 0.00000 0.27817 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.27817 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 1.78003 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 1.78003
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 1.78003 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 1.96418 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 1.96418
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 1.96418 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 -0.74417 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.74417
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 -0.74417 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 -1.85359 0.00000
|
||
|
38 15F+1 1.15564 0.00000 0.00000 0.00000 1.13509
|
||
|
39 15F-1 0.00000 0.00000 1.13509 0.00000 0.00000
|
||
|
40 15F+2 0.00000 1.46179 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.89516 0.00000 0.00000 0.00000 -1.46539
|
||
|
43 15F-3 0.00000 0.00000 1.46539 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.59237 0.00000
|
||
|
45 16F+1 -0.37668 0.00000 0.00000 0.00000 -0.36275
|
||
|
46 16F-1 0.00000 0.00000 -0.36275 0.00000 0.00000
|
||
|
47 16F+2 0.00000 -0.47646 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 -0.29177 0.00000 0.00000 0.00000 0.46831
|
||
|
50 16F-3 0.00000 0.00000 -0.46831 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.16049 0.00000 0.00000
|
||
|
53 17G-1 0.31440 0.00000 0.00000 0.00000 0.16049
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 -0.45393 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.42462 0.00000 0.00000
|
||
|
57 17G-3 0.11883 0.00000 0.00000 0.00000 -0.42462
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.33611 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 -0.00073 -0.00073 -0.00073
|
||
|
61 2S 0.00000 0.00000 0.34456 0.34456 0.34456
|
||
|
62 3S 0.00000 0.00000 -2.54628 -2.54628 -2.54628
|
||
|
63 4S 0.00000 0.00000 -0.26800 -0.26800 -0.26800
|
||
|
64 5PX 0.00000 0.00714 -0.02097 -0.02097 -0.00331
|
||
|
65 5PY -0.00714 -0.00714 -0.00331 -0.02097 -0.02097
|
||
|
66 5PZ 0.00714 0.00000 -0.02097 -0.00331 -0.02097
|
||
|
67 6PX 0.00000 -0.04984 0.19189 0.19189 0.01592
|
||
|
68 6PY 0.04984 0.04984 0.01592 0.19189 0.19189
|
||
|
69 6PZ -0.04984 0.00000 0.19189 0.01592 0.19189
|
||
|
70 7PX 0.00000 -0.40096 -0.04229 -0.04229 0.80511
|
||
|
71 7PY 0.40096 0.40096 0.80511 -0.04229 -0.04229
|
||
|
72 7PZ -0.40096 0.00000 -0.04229 0.80511 -0.04229
|
||
|
73 8D 0 -0.03182 0.00000 0.01209 -0.02417 0.01209
|
||
|
74 8D+1 0.03499 0.03499 -0.02996 0.00970 0.00970
|
||
|
75 8D-1 0.00000 -0.03499 0.00970 0.00970 -0.02996
|
||
|
76 8D+2 -0.01837 -0.03675 0.02093 0.00000 -0.02093
|
||
|
77 8D-2 -0.03499 0.00000 0.00970 -0.02996 0.00970
|
||
|
78 9D 0 0.28541 0.00000 -0.08516 0.17033 -0.08516
|
||
|
79 9D+1 -0.26809 -0.26809 0.28073 -0.10367 -0.10367
|
||
|
80 9D-1 0.00000 0.26809 -0.10367 -0.10367 0.28073
|
||
|
81 9D+2 0.16478 0.32957 -0.14751 0.00000 0.14751
|
||
|
82 9D-2 0.26809 0.00000 -0.10367 0.28073 -0.10367
|
||
|
83 10F 0 -0.00101 0.00000 -0.00024 0.00846 -0.00024
|
||
|
84 10F+1 -0.00285 -0.00308 -0.01356 0.01385 -0.00518
|
||
|
85 10F-1 -0.00432 0.00308 -0.00518 0.01385 -0.01356
|
||
|
86 10F+2 -0.00468 -0.00361 -0.01734 0.00000 0.01734
|
||
|
87 10F-2 0.00000 0.00000 -0.01439 -0.01439 -0.01439
|
||
|
88 10F+3 -0.00221 -0.00366 -0.01081 0.01043 0.00669
|
||
|
89 10F-3 0.00207 -0.00366 -0.00669 -0.01043 0.01081
|
||
|
90 3 H 1S 0.00000 0.00000 0.00073 -0.00073 0.00073
|
||
|
91 2S 0.00000 0.00000 -0.34456 0.34456 -0.34456
|
||
|
92 3S 0.00000 0.00000 2.54628 -2.54628 2.54628
|
||
|
93 4S 0.00000 0.00000 0.26800 -0.26800 0.26800
|
||
|
94 5PX 0.00000 -0.00714 -0.02097 0.02097 -0.00331
|
||
|
95 5PY -0.00714 0.00714 -0.00331 0.02097 -0.02097
|
||
|
96 5PZ -0.00714 0.00000 0.02097 -0.00331 0.02097
|
||
|
97 6PX 0.00000 0.04984 0.19189 -0.19189 0.01592
|
||
|
98 6PY 0.04984 -0.04984 0.01592 -0.19189 0.19189
|
||
|
99 6PZ 0.04984 0.00000 -0.19189 0.01592 -0.19189
|
||
|
100 7PX 0.00000 0.40096 -0.04229 0.04229 0.80511
|
||
|
101 7PY 0.40096 -0.40096 0.80511 0.04229 -0.04229
|
||
|
102 7PZ 0.40096 0.00000 0.04229 0.80511 0.04229
|
||
|
103 8D 0 0.03182 0.00000 -0.01209 -0.02417 -0.01209
|
||
|
104 8D+1 0.03499 -0.03499 -0.02996 -0.00970 0.00970
|
||
|
105 8D-1 0.00000 0.03499 0.00970 -0.00970 -0.02996
|
||
|
106 8D+2 0.01837 -0.03675 -0.02093 0.00000 0.02093
|
||
|
107 8D-2 0.03499 0.00000 -0.00970 -0.02996 -0.00970
|
||
|
108 9D 0 -0.28541 0.00000 0.08516 0.17033 0.08516
|
||
|
109 9D+1 -0.26809 0.26809 0.28073 0.10367 -0.10367
|
||
|
110 9D-1 0.00000 -0.26809 -0.10367 0.10367 0.28073
|
||
|
111 9D+2 -0.16478 0.32957 0.14751 0.00000 -0.14751
|
||
|
112 9D-2 -0.26809 0.00000 0.10367 0.28073 0.10367
|
||
|
113 10F 0 0.00101 0.00000 0.00024 0.00846 0.00024
|
||
|
114 10F+1 -0.00285 0.00308 -0.01356 -0.01385 -0.00518
|
||
|
115 10F-1 -0.00432 -0.00308 -0.00518 -0.01385 -0.01356
|
||
|
116 10F+2 0.00468 -0.00361 0.01734 0.00000 -0.01734
|
||
|
117 10F-2 0.00000 0.00000 0.01439 -0.01439 0.01439
|
||
|
118 10F+3 -0.00221 0.00366 -0.01081 -0.01043 0.00669
|
||
|
119 10F-3 0.00207 0.00366 -0.00669 0.01043 0.01081
|
||
|
120 4 H 1S 0.00000 0.00000 -0.00073 0.00073 0.00073
|
||
|
121 2S 0.00000 0.00000 0.34456 -0.34456 -0.34456
|
||
|
122 3S 0.00000 0.00000 -2.54628 2.54628 2.54628
|
||
|
123 4S 0.00000 0.00000 -0.26800 0.26800 0.26800
|
||
|
124 5PX 0.00000 0.00714 0.02097 -0.02097 -0.00331
|
||
|
125 5PY 0.00714 0.00714 -0.00331 0.02097 0.02097
|
||
|
126 5PZ 0.00714 0.00000 0.02097 -0.00331 -0.02097
|
||
|
127 6PX 0.00000 -0.04984 -0.19189 0.19189 0.01592
|
||
|
128 6PY -0.04984 -0.04984 0.01592 -0.19189 -0.19189
|
||
|
129 6PZ -0.04984 0.00000 -0.19189 0.01592 0.19189
|
||
|
130 7PX 0.00000 -0.40096 0.04229 -0.04229 0.80511
|
||
|
131 7PY -0.40096 -0.40096 0.80511 0.04229 0.04229
|
||
|
132 7PZ -0.40096 0.00000 0.04229 0.80511 -0.04229
|
||
|
133 8D 0 0.03182 0.00000 0.01209 0.02417 -0.01209
|
||
|
134 8D+1 -0.03499 -0.03499 -0.02996 -0.00970 -0.00970
|
||
|
135 8D-1 0.00000 -0.03499 -0.00970 0.00970 -0.02996
|
||
|
136 8D+2 0.01837 0.03675 0.02093 0.00000 0.02093
|
||
|
137 8D-2 -0.03499 0.00000 -0.00970 -0.02996 0.00970
|
||
|
138 9D 0 -0.28541 0.00000 -0.08516 -0.17033 0.08516
|
||
|
139 9D+1 0.26809 0.26809 0.28073 0.10367 0.10367
|
||
|
140 9D-1 0.00000 0.26809 0.10367 -0.10367 0.28073
|
||
|
141 9D+2 -0.16478 -0.32957 -0.14751 0.00000 -0.14751
|
||
|
142 9D-2 0.26809 0.00000 0.10367 0.28073 -0.10367
|
||
|
143 10F 0 -0.00101 0.00000 0.00024 0.00846 -0.00024
|
||
|
144 10F+1 -0.00285 -0.00308 0.01356 0.01385 -0.00518
|
||
|
145 10F-1 0.00432 -0.00308 -0.00518 -0.01385 0.01356
|
||
|
146 10F+2 -0.00468 -0.00361 0.01734 0.00000 0.01734
|
||
|
147 10F-2 0.00000 0.00000 -0.01439 0.01439 0.01439
|
||
|
148 10F+3 -0.00221 -0.00366 0.01081 0.01043 0.00669
|
||
|
149 10F-3 -0.00207 0.00366 -0.00669 0.01043 -0.01081
|
||
|
150 5 H 1S 0.00000 0.00000 0.00073 0.00073 -0.00073
|
||
|
151 2S 0.00000 0.00000 -0.34456 -0.34456 0.34456
|
||
|
152 3S 0.00000 0.00000 2.54628 2.54628 -2.54628
|
||
|
153 4S 0.00000 0.00000 0.26800 0.26800 -0.26800
|
||
|
154 5PX 0.00000 -0.00714 0.02097 0.02097 -0.00331
|
||
|
155 5PY 0.00714 -0.00714 -0.00331 -0.02097 0.02097
|
||
|
156 5PZ -0.00714 0.00000 -0.02097 -0.00331 0.02097
|
||
|
157 6PX 0.00000 0.04984 -0.19189 -0.19189 0.01592
|
||
|
158 6PY -0.04984 0.04984 0.01592 0.19189 -0.19189
|
||
|
159 6PZ 0.04984 0.00000 0.19189 0.01592 -0.19189
|
||
|
160 7PX 0.00000 0.40096 0.04229 0.04229 0.80511
|
||
|
161 7PY -0.40096 0.40096 0.80511 -0.04229 0.04229
|
||
|
162 7PZ 0.40096 0.00000 -0.04229 0.80511 0.04229
|
||
|
163 8D 0 -0.03182 0.00000 -0.01209 0.02417 0.01209
|
||
|
164 8D+1 -0.03499 0.03499 -0.02996 0.00970 -0.00970
|
||
|
165 8D-1 0.00000 0.03499 -0.00970 -0.00970 -0.02996
|
||
|
166 8D+2 -0.01837 0.03675 -0.02093 0.00000 -0.02093
|
||
|
167 8D-2 0.03499 0.00000 0.00970 -0.02996 -0.00970
|
||
|
168 9D 0 0.28541 0.00000 0.08516 -0.17033 -0.08516
|
||
|
169 9D+1 0.26809 -0.26809 0.28073 -0.10367 0.10367
|
||
|
170 9D-1 0.00000 -0.26809 0.10367 0.10367 0.28073
|
||
|
171 9D+2 0.16478 -0.32957 0.14751 0.00000 0.14751
|
||
|
172 9D-2 -0.26809 0.00000 -0.10367 0.28073 0.10367
|
||
|
173 10F 0 0.00101 0.00000 -0.00024 0.00846 0.00024
|
||
|
174 10F+1 -0.00285 0.00308 0.01356 -0.01385 -0.00518
|
||
|
175 10F-1 0.00432 0.00308 -0.00518 0.01385 0.01356
|
||
|
176 10F+2 0.00468 -0.00361 -0.01734 0.00000 -0.01734
|
||
|
177 10F-2 0.00000 0.00000 0.01439 0.01439 -0.01439
|
||
|
178 10F+3 -0.00221 0.00366 0.01081 -0.01043 0.00669
|
||
|
179 10F-3 -0.00207 -0.00366 -0.00669 -0.01043 -0.01081
|
||
|
76 77 78 79 80
|
||
|
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
|
||
|
Eigenvalues -- 2.51063 2.51063 2.51063 2.53248 2.53248
|
||
|
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 -0.38101 0.00000 0.00000 0.00000
|
||
|
8 7PY -0.38101 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 -0.38101 0.00000 0.00000
|
||
|
10 8PX 0.00000 -0.11934 0.00000 0.00000 0.00000
|
||
|
11 8PY -0.11934 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 -0.11934 0.00000 0.00000
|
||
|
13 9PX 0.00000 1.68764 0.00000 0.00000 0.00000
|
||
|
14 9PY 1.68764 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 1.68764 0.00000 0.00000
|
||
|
16 10PX 0.00000 7.98727 0.00000 0.00000 0.00000
|
||
|
17 10PY 7.98727 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 7.98727 0.00000 0.00000
|
||
|
19 11PX 0.00000 -0.03777 0.00000 0.00000 0.00000
|
||
|
20 11PY -0.03777 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 -0.03777 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 1.62091 0.00000 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 1.62091 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 1.62091 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 5.17516 0.00000 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 5.17516 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 5.17516 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 -1.41580 0.00000 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 -1.41580 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 -1.41580 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 -1.17735 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.72098 0.00000 1.03791 0.00000
|
||
|
39 15F-1 0.72098 0.00000 0.00000 0.00000 1.03791
|
||
|
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 -0.93077 0.00000 0.80396 0.00000
|
||
|
43 15F-3 0.93077 0.00000 0.00000 0.00000 -0.80396
|
||
|
44 16F 0 0.00000 0.00000 -0.29112 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.17827 0.00000 -0.21168 0.00000
|
||
|
46 16F-1 0.17827 0.00000 0.00000 0.00000 -0.21168
|
||
|
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 -0.23015 0.00000 -0.16396 0.00000
|
||
|
50 16F-3 0.23015 0.00000 0.00000 0.00000 0.16396
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 -0.30895 0.00000 0.00000 0.00000 0.97904
|
||
|
53 17G-1 0.00000 -0.30895 0.00000 0.97904 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.87385 0.00000 0.00000
|
||
|
56 17G+3 -0.81741 0.00000 0.00000 0.00000 -0.37004
|
||
|
57 17G-3 0.00000 0.81741 0.00000 0.37004 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 0.02090 0.02090 0.02090 0.00000 0.00000
|
||
|
61 2S 0.03807 0.03807 0.03807 0.00000 0.00000
|
||
|
62 3S -5.05076 -5.05076 -5.05076 0.00000 0.00000
|
||
|
63 4S -0.64272 -0.64272 -0.64272 0.00000 0.00000
|
||
|
64 5PX -0.02246 -0.02887 -0.02246 0.00000 0.03004
|
||
|
65 5PY -0.02887 -0.02246 -0.02246 0.03004 0.00000
|
||
|
66 5PZ -0.02246 -0.02246 -0.02887 -0.03004 -0.03004
|
||
|
67 6PX 0.15924 0.22534 0.15924 0.00000 -0.27648
|
||
|
68 6PY 0.22534 0.15924 0.15924 -0.27648 0.00000
|
||
|
69 6PZ 0.15924 0.15924 0.22534 0.27648 0.27648
|
||
|
70 7PX 1.21941 1.11891 1.21941 0.00000 0.73203
|
||
|
71 7PY 1.11891 1.21941 1.21941 0.73203 0.00000
|
||
|
72 7PZ 1.21941 1.21941 1.11891 -0.73203 -0.73203
|
||
|
73 8D 0 -0.00086 -0.00086 0.00172 -0.01114 -0.01114
|
||
|
74 8D+1 0.02989 0.00312 0.00312 -0.03154 0.00000
|
||
|
75 8D-1 0.00312 0.02989 0.00312 0.00000 -0.03154
|
||
|
76 8D+2 -0.00149 0.00149 0.00000 -0.00643 0.00643
|
||
|
77 8D-2 0.00312 0.00312 0.02989 0.03154 0.03154
|
||
|
78 9D 0 0.00362 0.00362 -0.00723 0.16955 0.16955
|
||
|
79 9D+1 -0.40320 -0.16930 -0.16930 0.29043 0.00000
|
||
|
80 9D-1 -0.16930 -0.40320 -0.16930 0.00000 0.29043
|
||
|
81 9D+2 0.00626 -0.00626 0.00000 0.09789 -0.09789
|
||
|
82 9D-2 -0.16930 -0.16930 -0.40320 -0.29043 -0.29043
|
||
|
83 10F 0 -0.00275 -0.00275 -0.00654 -0.00696 -0.00696
|
||
|
84 10F+1 0.00103 0.00400 0.00234 -0.02413 -0.01195
|
||
|
85 10F-1 0.00400 0.00103 0.00234 -0.01195 -0.02413
|
||
|
86 10F+2 -0.00083 0.00083 0.00000 -0.00973 0.00973
|
||
|
87 10F-2 0.00846 0.00846 0.00846 0.00000 0.00000
|
||
|
88 10F+3 -0.00268 -0.00517 -0.00166 -0.01869 -0.00046
|
||
|
89 10F-3 0.00517 0.00268 0.00166 0.00046 0.01869
|
||
|
90 3 H 1S -0.02090 -0.02090 0.02090 0.00000 0.00000
|
||
|
91 2S -0.03807 -0.03807 0.03807 0.00000 0.00000
|
||
|
92 3S 5.05076 5.05076 -5.05076 0.00000 0.00000
|
||
|
93 4S 0.64272 0.64272 -0.64272 0.00000 0.00000
|
||
|
94 5PX -0.02246 -0.02887 0.02246 0.00000 0.03004
|
||
|
95 5PY -0.02887 -0.02246 0.02246 0.03004 0.00000
|
||
|
96 5PZ 0.02246 0.02246 -0.02887 0.03004 0.03004
|
||
|
97 6PX 0.15924 0.22534 -0.15924 0.00000 -0.27648
|
||
|
98 6PY 0.22534 0.15924 -0.15924 -0.27648 0.00000
|
||
|
99 6PZ -0.15924 -0.15924 0.22534 -0.27648 -0.27648
|
||
|
100 7PX 1.21941 1.11891 -1.21941 0.00000 0.73203
|
||
|
101 7PY 1.11891 1.21941 -1.21941 0.73203 0.00000
|
||
|
102 7PZ -1.21941 -1.21941 1.11891 0.73203 0.73203
|
||
|
103 8D 0 0.00086 0.00086 0.00172 0.01114 0.01114
|
||
|
104 8D+1 0.02989 0.00312 -0.00312 -0.03154 0.00000
|
||
|
105 8D-1 0.00312 0.02989 -0.00312 0.00000 -0.03154
|
||
|
106 8D+2 0.00149 -0.00149 0.00000 0.00643 -0.00643
|
||
|
107 8D-2 -0.00312 -0.00312 0.02989 -0.03154 -0.03154
|
||
|
108 9D 0 -0.00362 -0.00362 -0.00723 -0.16955 -0.16955
|
||
|
109 9D+1 -0.40320 -0.16930 0.16930 0.29043 0.00000
|
||
|
110 9D-1 -0.16930 -0.40320 0.16930 0.00000 0.29043
|
||
|
111 9D+2 -0.00626 0.00626 0.00000 -0.09789 0.09789
|
||
|
112 9D-2 0.16930 0.16930 -0.40320 0.29043 0.29043
|
||
|
113 10F 0 0.00275 0.00275 -0.00654 0.00696 0.00696
|
||
|
114 10F+1 0.00103 0.00400 -0.00234 -0.02413 -0.01195
|
||
|
115 10F-1 0.00400 0.00103 -0.00234 -0.01195 -0.02413
|
||
|
116 10F+2 0.00083 -0.00083 0.00000 0.00973 -0.00973
|
||
|
117 10F-2 -0.00846 -0.00846 0.00846 0.00000 0.00000
|
||
|
118 10F+3 -0.00268 -0.00517 0.00166 -0.01869 -0.00046
|
||
|
119 10F-3 0.00517 0.00268 -0.00166 0.00046 0.01869
|
||
|
120 4 H 1S 0.02090 -0.02090 -0.02090 0.00000 0.00000
|
||
|
121 2S 0.03807 -0.03807 -0.03807 0.00000 0.00000
|
||
|
122 3S -5.05076 5.05076 5.05076 0.00000 0.00000
|
||
|
123 4S -0.64272 0.64272 0.64272 0.00000 0.00000
|
||
|
124 5PX 0.02246 -0.02887 -0.02246 0.00000 -0.03004
|
||
|
125 5PY -0.02887 0.02246 0.02246 -0.03004 0.00000
|
||
|
126 5PZ 0.02246 -0.02246 -0.02887 -0.03004 0.03004
|
||
|
127 6PX -0.15924 0.22534 0.15924 0.00000 0.27648
|
||
|
128 6PY 0.22534 -0.15924 -0.15924 0.27648 0.00000
|
||
|
129 6PZ -0.15924 0.15924 0.22534 0.27648 -0.27648
|
||
|
130 7PX -1.21941 1.11891 1.21941 0.00000 -0.73203
|
||
|
131 7PY 1.11891 -1.21941 -1.21941 -0.73203 0.00000
|
||
|
132 7PZ -1.21941 1.21941 1.11891 -0.73203 0.73203
|
||
|
133 8D 0 -0.00086 0.00086 -0.00172 0.01114 -0.01114
|
||
|
134 8D+1 0.02989 -0.00312 -0.00312 0.03154 0.00000
|
||
|
135 8D-1 -0.00312 0.02989 0.00312 0.00000 0.03154
|
||
|
136 8D+2 -0.00149 -0.00149 0.00000 0.00643 0.00643
|
||
|
137 8D-2 -0.00312 0.00312 0.02989 0.03154 -0.03154
|
||
|
138 9D 0 0.00362 -0.00362 0.00723 -0.16955 0.16955
|
||
|
139 9D+1 -0.40320 0.16930 0.16930 -0.29043 0.00000
|
||
|
140 9D-1 0.16930 -0.40320 -0.16930 0.00000 -0.29043
|
||
|
141 9D+2 0.00626 0.00626 0.00000 -0.09789 -0.09789
|
||
|
142 9D-2 0.16930 -0.16930 -0.40320 -0.29043 0.29043
|
||
|
143 10F 0 0.00275 -0.00275 -0.00654 -0.00696 0.00696
|
||
|
144 10F+1 -0.00103 0.00400 0.00234 -0.02413 0.01195
|
||
|
145 10F-1 0.00400 -0.00103 -0.00234 0.01195 -0.02413
|
||
|
146 10F+2 0.00083 0.00083 0.00000 -0.00973 -0.00973
|
||
|
147 10F-2 0.00846 -0.00846 -0.00846 0.00000 0.00000
|
||
|
148 10F+3 0.00268 -0.00517 -0.00166 -0.01869 0.00046
|
||
|
149 10F-3 0.00517 -0.00268 -0.00166 -0.00046 0.01869
|
||
|
150 5 H 1S -0.02090 0.02090 -0.02090 0.00000 0.00000
|
||
|
151 2S -0.03807 0.03807 -0.03807 0.00000 0.00000
|
||
|
152 3S 5.05076 -5.05076 5.05076 0.00000 0.00000
|
||
|
153 4S 0.64272 -0.64272 0.64272 0.00000 0.00000
|
||
|
154 5PX 0.02246 -0.02887 0.02246 0.00000 -0.03004
|
||
|
155 5PY -0.02887 0.02246 -0.02246 -0.03004 0.00000
|
||
|
156 5PZ -0.02246 0.02246 -0.02887 0.03004 -0.03004
|
||
|
157 6PX -0.15924 0.22534 -0.15924 0.00000 0.27648
|
||
|
158 6PY 0.22534 -0.15924 0.15924 0.27648 0.00000
|
||
|
159 6PZ 0.15924 -0.15924 0.22534 -0.27648 0.27648
|
||
|
160 7PX -1.21941 1.11891 -1.21941 0.00000 -0.73203
|
||
|
161 7PY 1.11891 -1.21941 1.21941 -0.73203 0.00000
|
||
|
162 7PZ 1.21941 -1.21941 1.11891 0.73203 -0.73203
|
||
|
163 8D 0 0.00086 -0.00086 -0.00172 -0.01114 0.01114
|
||
|
164 8D+1 0.02989 -0.00312 0.00312 0.03154 0.00000
|
||
|
165 8D-1 -0.00312 0.02989 -0.00312 0.00000 0.03154
|
||
|
166 8D+2 0.00149 0.00149 0.00000 -0.00643 -0.00643
|
||
|
167 8D-2 0.00312 -0.00312 0.02989 -0.03154 0.03154
|
||
|
168 9D 0 -0.00362 0.00362 0.00723 0.16955 -0.16955
|
||
|
169 9D+1 -0.40320 0.16930 -0.16930 -0.29043 0.00000
|
||
|
170 9D-1 0.16930 -0.40320 0.16930 0.00000 -0.29043
|
||
|
171 9D+2 -0.00626 -0.00626 0.00000 0.09789 0.09789
|
||
|
172 9D-2 -0.16930 0.16930 -0.40320 0.29043 -0.29043
|
||
|
173 10F 0 -0.00275 0.00275 -0.00654 0.00696 -0.00696
|
||
|
174 10F+1 -0.00103 0.00400 -0.00234 -0.02413 0.01195
|
||
|
175 10F-1 0.00400 -0.00103 0.00234 0.01195 -0.02413
|
||
|
176 10F+2 -0.00083 -0.00083 0.00000 0.00973 0.00973
|
||
|
177 10F-2 -0.00846 0.00846 -0.00846 0.00000 0.00000
|
||
|
178 10F+3 0.00268 -0.00517 0.00166 -0.01869 0.00046
|
||
|
179 10F-3 0.00517 -0.00268 0.00166 -0.00046 0.01869
|
||
|
81 82 83 84 85
|
||
|
(T1)--V (T2)--V (T2)--V (T2)--V (E)--V
|
||
|
Eigenvalues -- 2.53248 2.62913 2.62913 2.62913 2.62964
|
||
|
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 -0.09010 0.00000
|
||
|
8 7PY 0.00000 -0.09010 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 -0.09010 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 -0.05432 0.00000
|
||
|
11 8PY 0.00000 -0.05432 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 -0.05432 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.56835 0.00000
|
||
|
14 9PY 0.00000 0.56835 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.56835 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.94103 0.00000
|
||
|
17 10PY 0.00000 0.94103 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.94103 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.05986 0.00000
|
||
|
20 11PY 0.00000 0.05986 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.05986 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.63170
|
||
|
23 12D+1 0.00000 -0.27742 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 -0.27742 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.65194
|
||
|
26 12D-2 0.00000 0.00000 -0.27742 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.11456
|
||
|
28 13D+1 0.00000 0.02306 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.02306 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 -0.11823
|
||
|
31 13D-2 0.00000 0.00000 0.02306 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.18520
|
||
|
33 14D+1 0.00000 0.06310 0.00000 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.06310 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.19114
|
||
|
36 14D-2 0.00000 0.00000 0.06310 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 -0.09614 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.05888 0.00000
|
||
|
39 15F-1 0.00000 0.05888 0.00000 0.00000 0.00000
|
||
|
40 15F+2 1.31287 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 -0.07601 0.00000
|
||
|
43 15F-3 0.00000 0.07601 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 -0.41770 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.25579 0.00000
|
||
|
46 16F-1 0.00000 0.25579 0.00000 0.00000 0.00000
|
||
|
47 16F+2 -0.26775 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 -0.33022 0.00000
|
||
|
50 16F-3 0.00000 0.33022 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 -0.21558
|
||
|
52 17G+1 0.00000 -0.14106 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 -0.14106 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.34467
|
||
|
55 17G-2 0.00000 0.00000 0.39898 0.00000 0.00000
|
||
|
56 17G+3 0.00000 -0.37321 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.37321 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.25507
|
||
|
59 17G-4 1.04664 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00457 0.00457 0.00457 0.00000
|
||
|
61 2S 0.00000 -0.19949 -0.19949 -0.19949 0.00000
|
||
|
62 3S 0.00000 -0.15574 -0.15574 -0.15574 0.00000
|
||
|
63 4S 0.00000 -0.23157 -0.23157 -0.23157 0.00000
|
||
|
64 5PX -0.03004 0.02693 0.02693 -0.02245 -0.02179
|
||
|
65 5PY 0.03004 -0.02245 0.02693 0.02693 0.07712
|
||
|
66 5PZ 0.00000 0.02693 -0.02245 0.02693 -0.05533
|
||
|
67 6PX 0.27648 -0.24607 -0.24607 0.16195 0.17515
|
||
|
68 6PY -0.27648 0.16195 -0.24607 -0.24607 -0.61995
|
||
|
69 6PZ 0.00000 -0.24607 0.16195 -0.24607 0.44480
|
||
|
70 7PX -0.73203 0.45444 0.45444 -0.12075 -0.19635
|
||
|
71 7PY 0.73203 -0.12075 0.45444 0.45444 0.69498
|
||
|
72 7PZ 0.00000 0.45444 -0.12075 0.45444 -0.49863
|
||
|
73 8D 0 0.00000 0.02322 -0.04644 0.02322 -0.02140
|
||
|
74 8D+1 -0.03154 -0.01508 0.02480 0.02480 0.01190
|
||
|
75 8D-1 0.03154 0.02480 0.02480 -0.01508 -0.00336
|
||
|
76 8D+2 -0.01286 0.04022 0.00000 -0.04022 -0.02208
|
||
|
77 8D-2 0.00000 0.02480 -0.01508 0.02480 -0.00854
|
||
|
78 9D 0 0.00000 -0.21084 0.42167 -0.21084 0.16317
|
||
|
79 9D+1 0.29043 0.09274 -0.23980 -0.23980 -0.10388
|
||
|
80 9D-1 -0.29043 -0.23980 -0.23980 0.09274 0.02935
|
||
|
81 9D+2 0.19578 -0.36518 0.00000 0.36518 0.16840
|
||
|
82 9D-2 0.00000 -0.23980 0.09274 -0.23980 0.07453
|
||
|
83 10F 0 0.00000 -0.00637 0.00341 -0.00637 -0.00107
|
||
|
84 10F+1 -0.00343 0.01121 -0.00341 -0.00209 -0.00329
|
||
|
85 10F-1 0.00343 -0.00209 -0.00341 0.01121 -0.00181
|
||
|
86 10F+2 -0.03052 0.00924 0.00000 -0.00924 -0.00335
|
||
|
87 10F-2 0.00000 0.00379 0.00379 0.00379 0.00000
|
||
|
88 10F+3 -0.01146 0.00062 -0.01069 0.00269 -0.00308
|
||
|
89 10F-3 -0.01146 -0.00269 0.01069 -0.00062 -0.00048
|
||
|
90 3 H 1S 0.00000 -0.00457 0.00457 -0.00457 0.00000
|
||
|
91 2S 0.00000 0.19949 -0.19949 0.19949 0.00000
|
||
|
92 3S 0.00000 0.15574 -0.15574 0.15574 0.00000
|
||
|
93 4S 0.00000 0.23157 -0.23157 0.23157 0.00000
|
||
|
94 5PX 0.03004 0.02693 -0.02693 -0.02245 0.02179
|
||
|
95 5PY -0.03004 -0.02245 -0.02693 0.02693 -0.07712
|
||
|
96 5PZ 0.00000 -0.02693 -0.02245 -0.02693 -0.05533
|
||
|
97 6PX -0.27648 -0.24607 0.24607 0.16195 -0.17515
|
||
|
98 6PY 0.27648 0.16195 0.24607 -0.24607 0.61995
|
||
|
99 6PZ 0.00000 0.24607 0.16195 0.24607 0.44480
|
||
|
100 7PX 0.73203 0.45444 -0.45444 -0.12075 0.19635
|
||
|
101 7PY -0.73203 -0.12075 -0.45444 0.45444 -0.69498
|
||
|
102 7PZ 0.00000 -0.45444 -0.12075 -0.45444 -0.49863
|
||
|
103 8D 0 0.00000 -0.02322 -0.04644 -0.02322 -0.02140
|
||
|
104 8D+1 0.03154 -0.01508 -0.02480 0.02480 -0.01190
|
||
|
105 8D-1 -0.03154 0.02480 -0.02480 -0.01508 0.00336
|
||
|
106 8D+2 -0.01286 -0.04022 0.00000 0.04022 -0.02208
|
||
|
107 8D-2 0.00000 -0.02480 -0.01508 -0.02480 -0.00854
|
||
|
108 9D 0 0.00000 0.21084 0.42167 0.21084 0.16317
|
||
|
109 9D+1 -0.29043 0.09274 0.23980 -0.23980 0.10388
|
||
|
110 9D-1 0.29043 -0.23980 0.23980 0.09274 -0.02935
|
||
|
111 9D+2 0.19578 0.36518 0.00000 -0.36518 0.16840
|
||
|
112 9D-2 0.00000 0.23980 0.09274 0.23980 0.07453
|
||
|
113 10F 0 0.00000 0.00637 0.00341 0.00637 -0.00107
|
||
|
114 10F+1 0.00343 0.01121 0.00341 -0.00209 0.00329
|
||
|
115 10F-1 -0.00343 -0.00209 0.00341 0.01121 0.00181
|
||
|
116 10F+2 -0.03052 -0.00924 0.00000 0.00924 -0.00335
|
||
|
117 10F-2 0.00000 -0.00379 0.00379 -0.00379 0.00000
|
||
|
118 10F+3 0.01146 0.00062 0.01069 0.00269 0.00308
|
||
|
119 10F-3 0.01146 -0.00269 -0.01069 -0.00062 0.00048
|
||
|
120 4 H 1S 0.00000 0.00457 -0.00457 -0.00457 0.00000
|
||
|
121 2S 0.00000 -0.19949 0.19949 0.19949 0.00000
|
||
|
122 3S 0.00000 -0.15574 0.15574 0.15574 0.00000
|
||
|
123 4S 0.00000 -0.23157 0.23157 0.23157 0.00000
|
||
|
124 5PX -0.03004 -0.02693 0.02693 -0.02245 0.02179
|
||
|
125 5PY -0.03004 -0.02245 -0.02693 -0.02693 0.07712
|
||
|
126 5PZ 0.00000 -0.02693 -0.02245 0.02693 0.05533
|
||
|
127 6PX 0.27648 0.24607 -0.24607 0.16195 -0.17515
|
||
|
128 6PY 0.27648 0.16195 0.24607 0.24607 -0.61995
|
||
|
129 6PZ 0.00000 0.24607 0.16195 -0.24607 -0.44480
|
||
|
130 7PX -0.73203 -0.45444 0.45444 -0.12075 0.19635
|
||
|
131 7PY -0.73203 -0.12075 -0.45444 -0.45444 0.69498
|
||
|
132 7PZ 0.00000 -0.45444 -0.12075 0.45444 0.49863
|
||
|
133 8D 0 0.00000 0.02322 0.04644 -0.02322 -0.02140
|
||
|
134 8D+1 0.03154 -0.01508 -0.02480 -0.02480 0.01190
|
||
|
135 8D-1 0.03154 -0.02480 0.02480 -0.01508 0.00336
|
||
|
136 8D+2 0.01286 0.04022 0.00000 0.04022 -0.02208
|
||
|
137 8D-2 0.00000 -0.02480 -0.01508 0.02480 0.00854
|
||
|
138 9D 0 0.00000 -0.21084 -0.42167 0.21084 0.16317
|
||
|
139 9D+1 -0.29043 0.09274 0.23980 0.23980 -0.10388
|
||
|
140 9D-1 -0.29043 0.23980 -0.23980 0.09274 -0.02935
|
||
|
141 9D+2 -0.19578 -0.36518 0.00000 -0.36518 0.16840
|
||
|
142 9D-2 0.00000 0.23980 0.09274 -0.23980 -0.07453
|
||
|
143 10F 0 0.00000 0.00637 0.00341 -0.00637 0.00107
|
||
|
144 10F+1 -0.00343 -0.01121 -0.00341 -0.00209 0.00329
|
||
|
145 10F-1 -0.00343 -0.00209 0.00341 -0.01121 -0.00181
|
||
|
146 10F+2 -0.03052 -0.00924 0.00000 -0.00924 0.00335
|
||
|
147 10F-2 0.00000 0.00379 -0.00379 -0.00379 0.00000
|
||
|
148 10F+3 -0.01146 -0.00062 -0.01069 0.00269 0.00308
|
||
|
149 10F-3 0.01146 -0.00269 -0.01069 0.00062 -0.00048
|
||
|
150 5 H 1S 0.00000 -0.00457 -0.00457 0.00457 0.00000
|
||
|
151 2S 0.00000 0.19949 0.19949 -0.19949 0.00000
|
||
|
152 3S 0.00000 0.15574 0.15574 -0.15574 0.00000
|
||
|
153 4S 0.00000 0.23157 0.23157 -0.23157 0.00000
|
||
|
154 5PX 0.03004 -0.02693 -0.02693 -0.02245 -0.02179
|
||
|
155 5PY 0.03004 -0.02245 0.02693 -0.02693 -0.07712
|
||
|
156 5PZ 0.00000 0.02693 -0.02245 -0.02693 0.05533
|
||
|
157 6PX -0.27648 0.24607 0.24607 0.16195 0.17515
|
||
|
158 6PY -0.27648 0.16195 -0.24607 0.24607 0.61995
|
||
|
159 6PZ 0.00000 -0.24607 0.16195 0.24607 -0.44480
|
||
|
160 7PX 0.73203 -0.45444 -0.45444 -0.12075 -0.19635
|
||
|
161 7PY 0.73203 -0.12075 0.45444 -0.45444 -0.69498
|
||
|
162 7PZ 0.00000 0.45444 -0.12075 -0.45444 0.49863
|
||
|
163 8D 0 0.00000 -0.02322 0.04644 0.02322 -0.02140
|
||
|
164 8D+1 -0.03154 -0.01508 0.02480 -0.02480 -0.01190
|
||
|
165 8D-1 -0.03154 -0.02480 -0.02480 -0.01508 -0.00336
|
||
|
166 8D+2 0.01286 -0.04022 0.00000 -0.04022 -0.02208
|
||
|
167 8D-2 0.00000 0.02480 -0.01508 -0.02480 0.00854
|
||
|
168 9D 0 0.00000 0.21084 -0.42167 -0.21084 0.16317
|
||
|
169 9D+1 0.29043 0.09274 -0.23980 0.23980 0.10388
|
||
|
170 9D-1 0.29043 0.23980 0.23980 0.09274 0.02935
|
||
|
171 9D+2 -0.19578 0.36518 0.00000 0.36518 0.16840
|
||
|
172 9D-2 0.00000 -0.23980 0.09274 0.23980 -0.07453
|
||
|
173 10F 0 0.00000 -0.00637 0.00341 0.00637 0.00107
|
||
|
174 10F+1 0.00343 -0.01121 0.00341 -0.00209 -0.00329
|
||
|
175 10F-1 0.00343 -0.00209 -0.00341 -0.01121 0.00181
|
||
|
176 10F+2 -0.03052 0.00924 0.00000 0.00924 0.00335
|
||
|
177 10F-2 0.00000 -0.00379 -0.00379 0.00379 0.00000
|
||
|
178 10F+3 0.01146 -0.00062 0.01069 0.00269 -0.00308
|
||
|
179 10F-3 -0.01146 -0.00269 0.01069 0.00062 0.00048
|
||
|
86 87 88 89 90
|
||
|
(E)--V (A1)--V (T1)--V (T1)--V (T1)--V
|
||
|
Eigenvalues -- 2.62964 2.74443 2.86788 2.86788 2.86788
|
||
|
1 1 Si 1S 0.00000 0.00287 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.07128 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.06698 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -5.65267 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 17.80866 0.00000 0.00000 0.00000
|
||
|
6 6S 0.00000 3.45264 0.00000 0.00000 0.00000
|
||
|
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 0.65194 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 -0.63170 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 -0.11823 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 0.11456 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.19114 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 -0.18520 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 0.28831
|
||
|
39 15F-1 0.00000 0.00000 0.28831 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.36468 0.00000
|
||
|
41 15F-2 0.00000 2.84406 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.22332
|
||
|
43 15F-3 0.00000 0.00000 -0.22332 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 0.36074
|
||
|
46 16F-1 0.00000 0.00000 0.36074 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.45630 0.00000
|
||
|
48 16F-2 0.00000 0.42535 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.27943
|
||
|
50 16F-3 0.00000 0.00000 -0.27943 0.00000 0.00000
|
||
|
51 17G 0 -0.22248 -0.95884 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 -0.44963 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 -0.44963
|
||
|
54 17G+2 -0.33397 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 0.16995 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 -0.16995
|
||
|
58 17G+4 0.26325 -0.81037 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 -0.48068 0.00000
|
||
|
60 2 H 1S 0.00000 0.01856 0.00000 0.00000 0.00000
|
||
|
61 2S 0.00000 -0.15150 0.00000 0.00000 0.00000
|
||
|
62 3S 0.00000 -4.98651 0.00000 0.00000 0.00000
|
||
|
63 4S 0.00000 -1.03500 0.00000 0.00000 0.00000
|
||
|
64 5PX 0.07647 0.00858 0.04543 -0.04543 0.00000
|
||
|
65 5PY -0.01937 0.00858 0.00000 0.04543 0.04543
|
||
|
66 5PZ -0.05710 0.00858 -0.04543 0.00000 -0.04543
|
||
|
67 6PX -0.61474 -0.11678 -0.36338 0.36338 0.00000
|
||
|
68 6PY 0.15568 -0.11678 0.00000 -0.36338 -0.36338
|
||
|
69 6PZ 0.45905 -0.11678 0.36338 0.00000 0.36338
|
||
|
70 7PX 0.68913 1.40291 0.45484 -0.45484 0.00000
|
||
|
71 7PY -0.17452 1.40291 0.00000 0.45484 0.45484
|
||
|
72 7PZ -0.51461 1.40291 -0.45484 0.00000 -0.45484
|
||
|
73 8D 0 -0.02208 0.00000 -0.05139 0.00000 -0.05139
|
||
|
74 8D+1 -0.00299 0.02042 0.00000 -0.00352 -0.00352
|
||
|
75 8D-1 0.01180 0.02042 -0.00352 0.00352 0.00000
|
||
|
76 8D+2 0.02140 0.00000 0.02967 -0.05935 -0.02967
|
||
|
77 8D-2 -0.00881 0.02042 0.00352 0.00000 0.00352
|
||
|
78 9D 0 0.16840 0.00000 0.46358 0.00000 0.46358
|
||
|
79 9D+1 0.02609 -0.29202 0.00000 0.04412 0.04412
|
||
|
80 9D-1 -0.10301 -0.29202 0.04412 -0.04412 0.00000
|
||
|
81 9D+2 -0.16317 0.00000 -0.26765 0.53530 0.26765
|
||
|
82 9D-2 0.07692 -0.29202 -0.04412 0.00000 -0.04412
|
||
|
83 10F 0 -0.00110 -0.01245 0.00593 0.00000 0.00593
|
||
|
84 10F+1 -0.00192 0.00762 -0.00089 -0.00815 0.01180
|
||
|
85 10F-1 -0.00335 0.00762 0.01180 0.00815 -0.00089
|
||
|
86 10F+2 0.00325 0.00000 0.00572 0.01492 -0.00572
|
||
|
87 10F-2 0.00000 0.00752 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00038 -0.00984 -0.00819 0.00119 0.00914
|
||
|
89 10F-3 0.00307 0.00984 -0.00914 0.00119 0.00819
|
||
|
90 3 H 1S 0.00000 0.01856 0.00000 0.00000 0.00000
|
||
|
91 2S 0.00000 -0.15150 0.00000 0.00000 0.00000
|
||
|
92 3S 0.00000 -4.98651 0.00000 0.00000 0.00000
|
||
|
93 4S 0.00000 -1.03500 0.00000 0.00000 0.00000
|
||
|
94 5PX -0.07647 -0.00858 0.04543 0.04543 0.00000
|
||
|
95 5PY 0.01937 -0.00858 0.00000 -0.04543 0.04543
|
||
|
96 5PZ -0.05710 0.00858 0.04543 0.00000 0.04543
|
||
|
97 6PX 0.61474 0.11678 -0.36338 -0.36338 0.00000
|
||
|
98 6PY -0.15568 0.11678 0.00000 0.36338 -0.36338
|
||
|
99 6PZ 0.45905 -0.11678 -0.36338 0.00000 -0.36338
|
||
|
100 7PX -0.68913 -1.40291 0.45484 0.45484 0.00000
|
||
|
101 7PY 0.17452 -1.40291 0.00000 -0.45484 0.45484
|
||
|
102 7PZ -0.51461 1.40291 0.45484 0.00000 0.45484
|
||
|
103 8D 0 -0.02208 0.00000 0.05139 0.00000 0.05139
|
||
|
104 8D+1 0.00299 -0.02042 0.00000 0.00352 -0.00352
|
||
|
105 8D-1 -0.01180 -0.02042 -0.00352 -0.00352 0.00000
|
||
|
106 8D+2 0.02140 0.00000 -0.02967 -0.05935 0.02967
|
||
|
107 8D-2 -0.00881 0.02042 -0.00352 0.00000 -0.00352
|
||
|
108 9D 0 0.16840 0.00000 -0.46358 0.00000 -0.46358
|
||
|
109 9D+1 -0.02609 0.29202 0.00000 -0.04412 0.04412
|
||
|
110 9D-1 0.10301 0.29202 0.04412 0.04412 0.00000
|
||
|
111 9D+2 -0.16317 0.00000 0.26765 0.53530 -0.26765
|
||
|
112 9D-2 0.07692 -0.29202 0.04412 0.00000 0.04412
|
||
|
113 10F 0 -0.00110 -0.01245 -0.00593 0.00000 -0.00593
|
||
|
114 10F+1 0.00192 -0.00762 -0.00089 0.00815 0.01180
|
||
|
115 10F-1 0.00335 -0.00762 0.01180 -0.00815 -0.00089
|
||
|
116 10F+2 0.00325 0.00000 -0.00572 0.01492 0.00572
|
||
|
117 10F-2 0.00000 0.00752 0.00000 0.00000 0.00000
|
||
|
118 10F+3 -0.00038 0.00984 -0.00819 -0.00119 0.00914
|
||
|
119 10F-3 -0.00307 -0.00984 -0.00914 -0.00119 0.00819
|
||
|
120 4 H 1S 0.00000 0.01856 0.00000 0.00000 0.00000
|
||
|
121 2S 0.00000 -0.15150 0.00000 0.00000 0.00000
|
||
|
122 3S 0.00000 -4.98651 0.00000 0.00000 0.00000
|
||
|
123 4S 0.00000 -1.03500 0.00000 0.00000 0.00000
|
||
|
124 5PX -0.07647 -0.00858 -0.04543 -0.04543 0.00000
|
||
|
125 5PY -0.01937 0.00858 0.00000 -0.04543 -0.04543
|
||
|
126 5PZ 0.05710 -0.00858 0.04543 0.00000 -0.04543
|
||
|
127 6PX 0.61474 0.11678 0.36338 0.36338 0.00000
|
||
|
128 6PY 0.15568 -0.11678 0.00000 0.36338 0.36338
|
||
|
129 6PZ -0.45905 0.11678 -0.36338 0.00000 0.36338
|
||
|
130 7PX -0.68913 -1.40291 -0.45484 -0.45484 0.00000
|
||
|
131 7PY -0.17452 1.40291 0.00000 -0.45484 -0.45484
|
||
|
132 7PZ 0.51461 -1.40291 0.45484 0.00000 -0.45484
|
||
|
133 8D 0 -0.02208 0.00000 -0.05139 0.00000 0.05139
|
||
|
134 8D+1 -0.00299 0.02042 0.00000 0.00352 0.00352
|
||
|
135 8D-1 -0.01180 -0.02042 0.00352 0.00352 0.00000
|
||
|
136 8D+2 0.02140 0.00000 0.02967 0.05935 0.02967
|
||
|
137 8D-2 0.00881 -0.02042 -0.00352 0.00000 0.00352
|
||
|
138 9D 0 0.16840 0.00000 0.46358 0.00000 -0.46358
|
||
|
139 9D+1 0.02609 -0.29202 0.00000 -0.04412 -0.04412
|
||
|
140 9D-1 0.10301 0.29202 -0.04412 -0.04412 0.00000
|
||
|
141 9D+2 -0.16317 0.00000 -0.26765 -0.53530 -0.26765
|
||
|
142 9D-2 -0.07692 0.29202 0.04412 0.00000 -0.04412
|
||
|
143 10F 0 0.00110 0.01245 -0.00593 0.00000 0.00593
|
||
|
144 10F+1 0.00192 -0.00762 0.00089 -0.00815 0.01180
|
||
|
145 10F-1 -0.00335 0.00762 0.01180 -0.00815 0.00089
|
||
|
146 10F+2 -0.00325 0.00000 -0.00572 0.01492 -0.00572
|
||
|
147 10F-2 0.00000 0.00752 0.00000 0.00000 0.00000
|
||
|
148 10F+3 -0.00038 0.00984 0.00819 0.00119 0.00914
|
||
|
149 10F-3 0.00307 0.00984 -0.00914 -0.00119 -0.00819
|
||
|
150 5 H 1S 0.00000 0.01856 0.00000 0.00000 0.00000
|
||
|
151 2S 0.00000 -0.15150 0.00000 0.00000 0.00000
|
||
|
152 3S 0.00000 -4.98651 0.00000 0.00000 0.00000
|
||
|
153 4S 0.00000 -1.03500 0.00000 0.00000 0.00000
|
||
|
154 5PX 0.07647 0.00858 -0.04543 0.04543 0.00000
|
||
|
155 5PY 0.01937 -0.00858 0.00000 0.04543 -0.04543
|
||
|
156 5PZ 0.05710 -0.00858 -0.04543 0.00000 0.04543
|
||
|
157 6PX -0.61474 -0.11678 0.36338 -0.36338 0.00000
|
||
|
158 6PY -0.15568 0.11678 0.00000 -0.36338 0.36338
|
||
|
159 6PZ -0.45905 0.11678 0.36338 0.00000 -0.36338
|
||
|
160 7PX 0.68913 1.40291 -0.45484 0.45484 0.00000
|
||
|
161 7PY 0.17452 -1.40291 0.00000 0.45484 -0.45484
|
||
|
162 7PZ 0.51461 -1.40291 -0.45484 0.00000 0.45484
|
||
|
163 8D 0 -0.02208 0.00000 0.05139 0.00000 -0.05139
|
||
|
164 8D+1 0.00299 -0.02042 0.00000 -0.00352 0.00352
|
||
|
165 8D-1 0.01180 0.02042 0.00352 -0.00352 0.00000
|
||
|
166 8D+2 0.02140 0.00000 -0.02967 0.05935 -0.02967
|
||
|
167 8D-2 0.00881 -0.02042 0.00352 0.00000 -0.00352
|
||
|
168 9D 0 0.16840 0.00000 -0.46358 0.00000 0.46358
|
||
|
169 9D+1 -0.02609 0.29202 0.00000 0.04412 -0.04412
|
||
|
170 9D-1 -0.10301 -0.29202 -0.04412 0.04412 0.00000
|
||
|
171 9D+2 -0.16317 0.00000 0.26765 -0.53530 0.26765
|
||
|
172 9D-2 -0.07692 0.29202 -0.04412 0.00000 0.04412
|
||
|
173 10F 0 0.00110 0.01245 0.00593 0.00000 -0.00593
|
||
|
174 10F+1 -0.00192 0.00762 0.00089 0.00815 0.01180
|
||
|
175 10F-1 0.00335 -0.00762 0.01180 0.00815 0.00089
|
||
|
176 10F+2 -0.00325 0.00000 0.00572 0.01492 0.00572
|
||
|
177 10F-2 0.00000 0.00752 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00038 -0.00984 0.00819 -0.00119 0.00914
|
||
|
179 10F-3 -0.00307 -0.00984 -0.00914 0.00119 -0.00819
|
||
|
91 92 93 94 95
|
||
|
(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 2.93578 2.93578 2.93578 3.07313 3.07313
|
||
|
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 0.03873 0.00000 -0.05787 0.00000
|
||
|
8 7PY 0.03873 0.00000 0.00000 0.00000 0.05787
|
||
|
9 7PZ 0.00000 0.00000 0.03873 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.08083 0.00000 0.18567 0.00000
|
||
|
11 8PY 0.08083 0.00000 0.00000 0.00000 -0.18567
|
||
|
12 8PZ 0.00000 0.00000 0.08083 0.00000 0.00000
|
||
|
13 9PX 0.00000 -0.47113 0.00000 0.16177 0.00000
|
||
|
14 9PY -0.47113 0.00000 0.00000 0.00000 -0.16177
|
||
|
15 9PZ 0.00000 0.00000 -0.47113 0.00000 0.00000
|
||
|
16 10PX 0.00000 -1.46855 0.00000 -0.51449 0.00000
|
||
|
17 10PY -1.46855 0.00000 0.00000 0.00000 0.51449
|
||
|
18 10PZ 0.00000 0.00000 -1.46855 0.00000 0.00000
|
||
|
19 11PX 0.00000 -0.59204 0.00000 -0.46854 0.00000
|
||
|
20 11PY -0.59204 0.00000 0.00000 0.00000 0.46854
|
||
|
21 11PZ 0.00000 0.00000 -0.59204 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 -1.54053 0.00000 0.00000 0.00000 0.30528
|
||
|
24 12D-1 0.00000 -1.54053 0.00000 -0.30528 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 -1.54053 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 -1.26938 0.00000 0.00000 0.00000 0.94751
|
||
|
29 13D-1 0.00000 -1.26938 0.00000 -0.94751 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 -1.26938 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 -0.02435 0.00000 0.00000 0.00000 -0.57121
|
||
|
34 14D-1 0.00000 -0.02435 0.00000 0.57121 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 -0.02435 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 1.08192 0.00000 0.00000
|
||
|
38 15F+1 0.00000 -0.66254 0.00000 -0.04299 0.00000
|
||
|
39 15F-1 -0.66254 0.00000 0.00000 0.00000 0.04299
|
||
|
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 0.85533 0.00000 0.05550 0.00000
|
||
|
43 15F-3 -0.85533 0.00000 0.00000 0.00000 0.05550
|
||
|
44 16F 0 0.00000 0.00000 -0.15484 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.09482 0.00000 0.04999 0.00000
|
||
|
46 16F-1 0.09482 0.00000 0.00000 0.00000 -0.04999
|
||
|
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 -0.12241 0.00000 -0.06454 0.00000
|
||
|
50 16F-3 0.12241 0.00000 0.00000 0.00000 -0.06454
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.05044 0.00000 0.00000 0.00000 0.46566
|
||
|
53 17G-1 0.00000 0.05044 0.00000 -0.46566 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 -0.14268 0.00000 0.00000
|
||
|
56 17G+3 0.13346 0.00000 0.00000 0.00000 1.23203
|
||
|
57 17G-3 0.00000 -0.13346 0.00000 1.23203 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 -0.01007 -0.01007 -0.01007 -0.00085 0.00085
|
||
|
61 2S -0.07822 -0.07822 -0.07822 -0.56894 0.56894
|
||
|
62 3S 1.57559 1.57559 1.57559 0.76565 -0.76565
|
||
|
63 4S 0.80398 0.80398 0.80398 0.55744 -0.55744
|
||
|
64 5PX 0.01171 -0.08072 0.01171 0.00272 0.07891
|
||
|
65 5PY -0.08072 0.01171 0.01171 -0.07891 -0.00272
|
||
|
66 5PZ 0.01171 0.01171 -0.08072 -0.07891 0.07891
|
||
|
67 6PX -0.05745 0.68746 -0.05745 0.05461 -0.66263
|
||
|
68 6PY 0.68746 -0.05745 -0.05745 0.66263 -0.05461
|
||
|
69 6PZ -0.05745 -0.05745 0.68746 0.66263 -0.66263
|
||
|
70 7PX -0.14799 -1.34238 -0.14799 -0.62903 0.46375
|
||
|
71 7PY -1.34238 -0.14799 -0.14799 -0.46375 0.62903
|
||
|
72 7PZ -0.14799 -0.14799 -1.34238 -0.46375 0.46375
|
||
|
73 8D 0 0.01397 0.01397 -0.02795 0.01730 -0.01730
|
||
|
74 8D+1 0.01181 -0.03196 -0.03196 -0.00249 -0.00354
|
||
|
75 8D-1 -0.03196 0.01181 -0.03196 0.00354 0.00249
|
||
|
76 8D+2 0.02420 -0.02420 0.00000 -0.02997 -0.02997
|
||
|
77 8D-2 -0.03196 -0.03196 0.01181 -0.00249 0.00249
|
||
|
78 9D 0 -0.13849 -0.13849 0.27698 -0.21084 0.21084
|
||
|
79 9D+1 -0.11792 0.33610 0.33610 0.01943 0.12186
|
||
|
80 9D-1 0.33610 -0.11792 0.33610 -0.12186 -0.01943
|
||
|
81 9D+2 -0.23987 0.23987 0.00000 0.36519 0.36519
|
||
|
82 9D-2 0.33610 0.33610 -0.11792 0.01943 -0.01943
|
||
|
83 10F 0 -0.00258 -0.00258 0.00238 0.01469 -0.01469
|
||
|
84 10F+1 -0.00137 -0.00146 0.00452 -0.00008 -0.00912
|
||
|
85 10F-1 -0.00146 -0.00137 0.00452 0.00912 0.00008
|
||
|
86 10F+2 -0.00373 0.00373 0.00000 -0.02292 -0.02292
|
||
|
87 10F-2 -0.00146 -0.00146 -0.00146 -0.00016 0.00016
|
||
|
88 10F+3 -0.00432 0.00188 0.00024 0.00010 -0.02565
|
||
|
89 10F-3 -0.00188 0.00432 -0.00024 -0.02565 0.00010
|
||
|
90 3 H 1S 0.01007 0.01007 -0.01007 0.00085 -0.00085
|
||
|
91 2S 0.07822 0.07822 -0.07822 0.56894 -0.56894
|
||
|
92 3S -1.57559 -1.57559 1.57559 -0.76565 0.76565
|
||
|
93 4S -0.80398 -0.80398 0.80398 -0.55744 0.55744
|
||
|
94 5PX 0.01171 -0.08072 -0.01171 0.00272 0.07891
|
||
|
95 5PY -0.08072 0.01171 -0.01171 -0.07891 -0.00272
|
||
|
96 5PZ -0.01171 -0.01171 -0.08072 0.07891 -0.07891
|
||
|
97 6PX -0.05745 0.68746 0.05745 0.05461 -0.66263
|
||
|
98 6PY 0.68746 -0.05745 0.05745 0.66263 -0.05461
|
||
|
99 6PZ 0.05745 0.05745 0.68746 -0.66263 0.66263
|
||
|
100 7PX -0.14799 -1.34238 0.14799 -0.62903 0.46375
|
||
|
101 7PY -1.34238 -0.14799 0.14799 -0.46375 0.62903
|
||
|
102 7PZ 0.14799 0.14799 -1.34238 0.46375 -0.46375
|
||
|
103 8D 0 -0.01397 -0.01397 -0.02795 -0.01730 0.01730
|
||
|
104 8D+1 0.01181 -0.03196 0.03196 -0.00249 -0.00354
|
||
|
105 8D-1 -0.03196 0.01181 0.03196 0.00354 0.00249
|
||
|
106 8D+2 -0.02420 0.02420 0.00000 0.02997 0.02997
|
||
|
107 8D-2 0.03196 0.03196 0.01181 0.00249 -0.00249
|
||
|
108 9D 0 0.13849 0.13849 0.27698 0.21084 -0.21084
|
||
|
109 9D+1 -0.11792 0.33610 -0.33610 0.01943 0.12186
|
||
|
110 9D-1 0.33610 -0.11792 -0.33610 -0.12186 -0.01943
|
||
|
111 9D+2 0.23987 -0.23987 0.00000 -0.36519 -0.36519
|
||
|
112 9D-2 -0.33610 -0.33610 -0.11792 -0.01943 0.01943
|
||
|
113 10F 0 0.00258 0.00258 0.00238 -0.01469 0.01469
|
||
|
114 10F+1 -0.00137 -0.00146 -0.00452 -0.00008 -0.00912
|
||
|
115 10F-1 -0.00146 -0.00137 -0.00452 0.00912 0.00008
|
||
|
116 10F+2 0.00373 -0.00373 0.00000 0.02292 0.02292
|
||
|
117 10F-2 0.00146 0.00146 -0.00146 0.00016 -0.00016
|
||
|
118 10F+3 -0.00432 0.00188 -0.00024 0.00010 -0.02565
|
||
|
119 10F-3 -0.00188 0.00432 0.00024 -0.02565 0.00010
|
||
|
120 4 H 1S -0.01007 0.01007 0.01007 0.00085 0.00085
|
||
|
121 2S -0.07822 0.07822 0.07822 0.56894 0.56894
|
||
|
122 3S 1.57559 -1.57559 -1.57559 -0.76565 -0.76565
|
||
|
123 4S 0.80398 -0.80398 -0.80398 -0.55744 -0.55744
|
||
|
124 5PX -0.01171 -0.08072 0.01171 0.00272 -0.07891
|
||
|
125 5PY -0.08072 -0.01171 -0.01171 0.07891 -0.00272
|
||
|
126 5PZ -0.01171 0.01171 -0.08072 -0.07891 -0.07891
|
||
|
127 6PX 0.05745 0.68746 -0.05745 0.05461 0.66263
|
||
|
128 6PY 0.68746 0.05745 0.05745 -0.66263 -0.05461
|
||
|
129 6PZ 0.05745 -0.05745 0.68746 0.66263 0.66263
|
||
|
130 7PX 0.14799 -1.34238 -0.14799 -0.62903 -0.46375
|
||
|
131 7PY -1.34238 0.14799 0.14799 0.46375 0.62903
|
||
|
132 7PZ 0.14799 -0.14799 -1.34238 -0.46375 -0.46375
|
||
|
133 8D 0 0.01397 -0.01397 0.02795 -0.01730 -0.01730
|
||
|
134 8D+1 0.01181 0.03196 0.03196 0.00249 -0.00354
|
||
|
135 8D-1 0.03196 0.01181 -0.03196 0.00354 -0.00249
|
||
|
136 8D+2 0.02420 0.02420 0.00000 0.02997 -0.02997
|
||
|
137 8D-2 0.03196 -0.03196 0.01181 -0.00249 -0.00249
|
||
|
138 9D 0 -0.13849 0.13849 -0.27698 0.21084 0.21084
|
||
|
139 9D+1 -0.11792 -0.33610 -0.33610 -0.01943 0.12186
|
||
|
140 9D-1 -0.33610 -0.11792 0.33610 -0.12186 0.01943
|
||
|
141 9D+2 -0.23987 -0.23987 0.00000 -0.36519 0.36519
|
||
|
142 9D-2 -0.33610 0.33610 -0.11792 0.01943 0.01943
|
||
|
143 10F 0 0.00258 -0.00258 0.00238 0.01469 0.01469
|
||
|
144 10F+1 0.00137 -0.00146 0.00452 -0.00008 0.00912
|
||
|
145 10F-1 -0.00146 0.00137 -0.00452 -0.00912 0.00008
|
||
|
146 10F+2 0.00373 0.00373 0.00000 -0.02292 0.02292
|
||
|
147 10F-2 -0.00146 0.00146 0.00146 0.00016 0.00016
|
||
|
148 10F+3 0.00432 0.00188 0.00024 0.00010 0.02565
|
||
|
149 10F-3 -0.00188 -0.00432 0.00024 0.02565 0.00010
|
||
|
150 5 H 1S 0.01007 -0.01007 0.01007 -0.00085 -0.00085
|
||
|
151 2S 0.07822 -0.07822 0.07822 -0.56894 -0.56894
|
||
|
152 3S -1.57559 1.57559 -1.57559 0.76565 0.76565
|
||
|
153 4S -0.80398 0.80398 -0.80398 0.55744 0.55744
|
||
|
154 5PX -0.01171 -0.08072 -0.01171 0.00272 -0.07891
|
||
|
155 5PY -0.08072 -0.01171 0.01171 0.07891 -0.00272
|
||
|
156 5PZ 0.01171 -0.01171 -0.08072 0.07891 0.07891
|
||
|
157 6PX 0.05745 0.68746 0.05745 0.05461 0.66263
|
||
|
158 6PY 0.68746 0.05745 -0.05745 -0.66263 -0.05461
|
||
|
159 6PZ -0.05745 0.05745 0.68746 -0.66263 -0.66263
|
||
|
160 7PX 0.14799 -1.34238 0.14799 -0.62903 -0.46375
|
||
|
161 7PY -1.34238 0.14799 -0.14799 0.46375 0.62903
|
||
|
162 7PZ -0.14799 0.14799 -1.34238 0.46375 0.46375
|
||
|
163 8D 0 -0.01397 0.01397 0.02795 0.01730 0.01730
|
||
|
164 8D+1 0.01181 0.03196 -0.03196 0.00249 -0.00354
|
||
|
165 8D-1 0.03196 0.01181 0.03196 0.00354 -0.00249
|
||
|
166 8D+2 -0.02420 -0.02420 0.00000 -0.02997 0.02997
|
||
|
167 8D-2 -0.03196 0.03196 0.01181 0.00249 0.00249
|
||
|
168 9D 0 0.13849 -0.13849 -0.27698 -0.21084 -0.21084
|
||
|
169 9D+1 -0.11792 -0.33610 0.33610 -0.01943 0.12186
|
||
|
170 9D-1 -0.33610 -0.11792 -0.33610 -0.12186 0.01943
|
||
|
171 9D+2 0.23987 0.23987 0.00000 0.36519 -0.36519
|
||
|
172 9D-2 0.33610 -0.33610 -0.11792 -0.01943 -0.01943
|
||
|
173 10F 0 -0.00258 0.00258 0.00238 -0.01469 -0.01469
|
||
|
174 10F+1 0.00137 -0.00146 -0.00452 -0.00008 0.00912
|
||
|
175 10F-1 -0.00146 0.00137 0.00452 -0.00912 0.00008
|
||
|
176 10F+2 -0.00373 -0.00373 0.00000 0.02292 -0.02292
|
||
|
177 10F-2 0.00146 -0.00146 0.00146 -0.00016 -0.00016
|
||
|
178 10F+3 0.00432 0.00188 -0.00024 0.00010 0.02565
|
||
|
179 10F-3 -0.00188 -0.00432 -0.00024 0.02565 0.00010
|
||
|
96 97 98 99 100
|
||
|
(T2)--V (E)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 3.07313 3.18707 3.18707 3.41663 3.41663
|
||
|
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 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ -0.05787 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 0.18567 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 0.16177 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 -0.51449 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 -0.46854 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.46717 -0.38741 -0.08021 0.29698
|
||
|
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 -0.38741 -0.46717 0.29698 0.08021
|
||
|
26 12D-2 -0.30528 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.55024 -0.45630 -0.70080 2.59479
|
||
|
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 -0.45630 -0.55024 2.59479 0.70080
|
||
|
31 13D-2 -0.94751 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 -0.07273 0.06031 0.10666 -0.39492
|
||
|
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 0.06031 0.07273 -0.39492 -0.10666
|
||
|
36 14D-2 0.57121 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.07020 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 -0.08164 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 0.44241 -0.36688 0.17407 -0.64453
|
||
|
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 0.56836 0.68537 0.99850 0.26967
|
||
|
55 17G-2 1.31709 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 -0.52346 0.43409 -0.20597 0.76261
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.00085 0.00000 0.00000 0.00000 0.00000
|
||
|
61 2S -0.56894 0.00000 0.00000 0.00000 0.00000
|
||
|
62 3S 0.76565 0.00000 0.00000 0.00000 0.00000
|
||
|
63 4S 0.55744 0.00000 0.00000 0.00000 0.00000
|
||
|
64 5PX -0.07891 0.05116 0.01896 0.01347 -0.00358
|
||
|
65 5PY -0.07891 -0.00916 -0.05379 -0.00984 -0.00988
|
||
|
66 5PZ 0.00272 -0.04200 0.03483 -0.00363 0.01346
|
||
|
67 6PX 0.66263 -0.41425 -0.15350 -0.15605 0.04148
|
||
|
68 6PY 0.66263 0.07419 0.43550 0.11395 0.11440
|
||
|
69 6PZ 0.05461 0.34006 -0.28200 0.04210 -0.15588
|
||
|
70 7PX -0.46375 0.54880 0.20336 -0.73249 0.19471
|
||
|
71 7PY -0.46375 -0.09829 -0.57695 0.53487 0.53700
|
||
|
72 7PZ -0.62903 -0.45051 0.37360 0.19762 -0.73171
|
||
|
73 8D 0 -0.03461 0.00683 -0.00566 0.01956 -0.07244
|
||
|
74 8D+1 -0.00249 0.00780 0.04578 -0.01638 -0.01644
|
||
|
75 8D-1 -0.00249 -0.04355 -0.01614 0.02243 -0.00596
|
||
|
76 8D+2 0.00000 -0.00566 -0.00683 -0.07244 -0.01956
|
||
|
77 8D-2 0.00354 0.03575 -0.02964 -0.00605 0.02240
|
||
|
78 9D 0 0.42168 -0.05286 0.04384 -0.22697 0.84040
|
||
|
79 9D+1 0.01943 -0.07759 -0.45545 0.25362 0.25463
|
||
|
80 9D-1 0.01943 0.43323 0.16053 -0.34732 0.09233
|
||
|
81 9D+2 0.00000 0.04384 0.05286 0.84040 0.22697
|
||
|
82 9D-2 -0.12186 -0.35564 0.29492 0.09370 -0.34695
|
||
|
83 10F 0 0.00013 -0.00883 0.00732 -0.00023 0.00086
|
||
|
84 10F+1 -0.02712 -0.00049 -0.01889 -0.00159 -0.00389
|
||
|
85 10F-1 -0.02712 0.01847 0.00398 0.00334 -0.00256
|
||
|
86 10F+2 0.00000 -0.01416 -0.01708 -0.00509 -0.00137
|
||
|
87 10F-2 -0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 -0.00242 0.01322 -0.00959 -0.00015 -0.00330
|
||
|
89 10F-3 0.00242 -0.01187 0.01122 -0.00179 0.00277
|
||
|
90 3 H 1S -0.00085 0.00000 0.00000 0.00000 0.00000
|
||
|
91 2S -0.56894 0.00000 0.00000 0.00000 0.00000
|
||
|
92 3S 0.76565 0.00000 0.00000 0.00000 0.00000
|
||
|
93 4S 0.55744 0.00000 0.00000 0.00000 0.00000
|
||
|
94 5PX 0.07891 -0.05116 -0.01896 -0.01347 0.00358
|
||
|
95 5PY 0.07891 0.00916 0.05379 0.00984 0.00988
|
||
|
96 5PZ 0.00272 -0.04200 0.03483 -0.00363 0.01346
|
||
|
97 6PX -0.66263 0.41425 0.15350 0.15605 -0.04148
|
||
|
98 6PY -0.66263 -0.07419 -0.43550 -0.11395 -0.11440
|
||
|
99 6PZ 0.05461 0.34006 -0.28200 0.04210 -0.15588
|
||
|
100 7PX 0.46375 -0.54880 -0.20336 0.73249 -0.19471
|
||
|
101 7PY 0.46375 0.09829 0.57695 -0.53487 -0.53700
|
||
|
102 7PZ -0.62903 -0.45051 0.37360 0.19762 -0.73171
|
||
|
103 8D 0 -0.03461 0.00683 -0.00566 0.01956 -0.07244
|
||
|
104 8D+1 0.00249 -0.00780 -0.04578 0.01638 0.01644
|
||
|
105 8D-1 0.00249 0.04355 0.01614 -0.02243 0.00596
|
||
|
106 8D+2 0.00000 -0.00566 -0.00683 -0.07244 -0.01956
|
||
|
107 8D-2 0.00354 0.03575 -0.02964 -0.00605 0.02240
|
||
|
108 9D 0 0.42168 -0.05286 0.04384 -0.22697 0.84040
|
||
|
109 9D+1 -0.01943 0.07759 0.45545 -0.25362 -0.25463
|
||
|
110 9D-1 -0.01943 -0.43323 -0.16053 0.34732 -0.09233
|
||
|
111 9D+2 0.00000 0.04384 0.05286 0.84040 0.22697
|
||
|
112 9D-2 -0.12186 -0.35564 0.29492 0.09370 -0.34695
|
||
|
113 10F 0 0.00013 -0.00883 0.00732 -0.00023 0.00086
|
||
|
114 10F+1 0.02712 0.00049 0.01889 0.00159 0.00389
|
||
|
115 10F-1 0.02712 -0.01847 -0.00398 -0.00334 0.00256
|
||
|
116 10F+2 0.00000 -0.01416 -0.01708 -0.00509 -0.00137
|
||
|
117 10F-2 -0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
118 10F+3 0.00242 -0.01322 0.00959 0.00015 0.00330
|
||
|
119 10F-3 -0.00242 0.01187 -0.01122 0.00179 -0.00277
|
||
|
120 4 H 1S 0.00085 0.00000 0.00000 0.00000 0.00000
|
||
|
121 2S 0.56894 0.00000 0.00000 0.00000 0.00000
|
||
|
122 3S -0.76565 0.00000 0.00000 0.00000 0.00000
|
||
|
123 4S -0.55744 0.00000 0.00000 0.00000 0.00000
|
||
|
124 5PX -0.07891 -0.05116 -0.01896 -0.01347 0.00358
|
||
|
125 5PY 0.07891 -0.00916 -0.05379 -0.00984 -0.00988
|
||
|
126 5PZ 0.00272 0.04200 -0.03483 0.00363 -0.01346
|
||
|
127 6PX 0.66263 0.41425 0.15350 0.15605 -0.04148
|
||
|
128 6PY -0.66263 0.07419 0.43550 0.11395 0.11440
|
||
|
129 6PZ 0.05461 -0.34006 0.28200 -0.04210 0.15588
|
||
|
130 7PX -0.46375 -0.54880 -0.20336 0.73249 -0.19471
|
||
|
131 7PY 0.46375 -0.09829 -0.57695 0.53487 0.53700
|
||
|
132 7PZ -0.62903 0.45051 -0.37360 -0.19762 0.73171
|
||
|
133 8D 0 0.03461 0.00683 -0.00566 0.01956 -0.07244
|
||
|
134 8D+1 0.00249 0.00780 0.04578 -0.01638 -0.01644
|
||
|
135 8D-1 -0.00249 0.04355 0.01614 -0.02243 0.00596
|
||
|
136 8D+2 0.00000 -0.00566 -0.00683 -0.07244 -0.01956
|
||
|
137 8D-2 0.00354 -0.03575 0.02964 0.00605 -0.02240
|
||
|
138 9D 0 -0.42168 -0.05286 0.04384 -0.22697 0.84040
|
||
|
139 9D+1 -0.01943 -0.07759 -0.45545 0.25362 0.25463
|
||
|
140 9D-1 0.01943 -0.43323 -0.16053 0.34732 -0.09233
|
||
|
141 9D+2 0.00000 0.04384 0.05286 0.84040 0.22697
|
||
|
142 9D-2 -0.12186 0.35564 -0.29492 -0.09370 0.34695
|
||
|
143 10F 0 0.00013 0.00883 -0.00732 0.00023 -0.00086
|
||
|
144 10F+1 -0.02712 0.00049 0.01889 0.00159 0.00389
|
||
|
145 10F-1 0.02712 0.01847 0.00398 0.00334 -0.00256
|
||
|
146 10F+2 0.00000 0.01416 0.01708 0.00509 0.00137
|
||
|
147 10F-2 0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 -0.00242 -0.01322 0.00959 0.00015 0.00330
|
||
|
149 10F-3 -0.00242 -0.01187 0.01122 -0.00179 0.00277
|
||
|
150 5 H 1S 0.00085 0.00000 0.00000 0.00000 0.00000
|
||
|
151 2S 0.56894 0.00000 0.00000 0.00000 0.00000
|
||
|
152 3S -0.76565 0.00000 0.00000 0.00000 0.00000
|
||
|
153 4S -0.55744 0.00000 0.00000 0.00000 0.00000
|
||
|
154 5PX 0.07891 0.05116 0.01896 0.01347 -0.00358
|
||
|
155 5PY -0.07891 0.00916 0.05379 0.00984 0.00988
|
||
|
156 5PZ 0.00272 0.04200 -0.03483 0.00363 -0.01346
|
||
|
157 6PX -0.66263 -0.41425 -0.15350 -0.15605 0.04148
|
||
|
158 6PY 0.66263 -0.07419 -0.43550 -0.11395 -0.11440
|
||
|
159 6PZ 0.05461 -0.34006 0.28200 -0.04210 0.15588
|
||
|
160 7PX 0.46375 0.54880 0.20336 -0.73249 0.19471
|
||
|
161 7PY -0.46375 0.09829 0.57695 -0.53487 -0.53700
|
||
|
162 7PZ -0.62903 0.45051 -0.37360 -0.19762 0.73171
|
||
|
163 8D 0 0.03461 0.00683 -0.00566 0.01956 -0.07244
|
||
|
164 8D+1 -0.00249 -0.00780 -0.04578 0.01638 0.01644
|
||
|
165 8D-1 0.00249 -0.04355 -0.01614 0.02243 -0.00596
|
||
|
166 8D+2 0.00000 -0.00566 -0.00683 -0.07244 -0.01956
|
||
|
167 8D-2 0.00354 -0.03575 0.02964 0.00605 -0.02240
|
||
|
168 9D 0 -0.42168 -0.05286 0.04384 -0.22697 0.84040
|
||
|
169 9D+1 0.01943 0.07759 0.45545 -0.25362 -0.25463
|
||
|
170 9D-1 -0.01943 0.43323 0.16053 -0.34732 0.09233
|
||
|
171 9D+2 0.00000 0.04384 0.05286 0.84040 0.22697
|
||
|
172 9D-2 -0.12186 0.35564 -0.29492 -0.09370 0.34695
|
||
|
173 10F 0 0.00013 0.00883 -0.00732 0.00023 -0.00086
|
||
|
174 10F+1 0.02712 -0.00049 -0.01889 -0.00159 -0.00389
|
||
|
175 10F-1 -0.02712 -0.01847 -0.00398 -0.00334 0.00256
|
||
|
176 10F+2 0.00000 0.01416 0.01708 0.00509 0.00137
|
||
|
177 10F-2 0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00242 0.01322 -0.00959 -0.00015 -0.00330
|
||
|
179 10F-3 0.00242 0.01187 -0.01122 0.00179 -0.00277
|
||
|
101 102 103 104 105
|
||
|
(T2)--V (T2)--V (T2)--V (A1)--V (T2)--V
|
||
|
Eigenvalues -- 3.53828 3.53828 3.53828 3.64716 3.76180
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.06338 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.06214 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.88093 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.85949 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 8.99945 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 2.31612 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.11657 0.00000 0.00000
|
||
|
8 7PY 0.11657 0.00000 0.00000 0.00000 0.22897
|
||
|
9 7PZ 0.00000 0.11657 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.11302 0.00000 0.00000
|
||
|
11 8PY 0.11302 0.00000 0.00000 0.00000 -0.04030
|
||
|
12 8PZ 0.00000 0.11302 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 -0.91515 0.00000 0.00000
|
||
|
14 9PY -0.91515 0.00000 0.00000 0.00000 -2.67140
|
||
|
15 9PZ 0.00000 -0.91515 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.90312 0.00000 0.00000
|
||
|
17 10PY 0.90312 0.00000 0.00000 0.00000 -3.28893
|
||
|
18 10PZ 0.00000 0.90312 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 -0.17732 0.00000 0.00000
|
||
|
20 11PY -0.17732 0.00000 0.00000 0.00000 -0.11335
|
||
|
21 11PZ 0.00000 -0.17732 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.73157 0.00000 0.00000 0.00000 -0.72003
|
||
|
24 12D-1 0.00000 0.00000 0.73157 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.73157 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 2.90066 0.00000 0.00000 0.00000 -2.76587
|
||
|
29 13D-1 0.00000 0.00000 2.90066 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 2.90066 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 -0.87054 0.00000 0.00000 0.00000 -0.65006
|
||
|
34 14D-1 0.00000 0.00000 -0.87054 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 -0.87054 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -1.18374 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.72489 0.00000 0.00000
|
||
|
39 15F-1 0.72489 0.00000 0.00000 0.00000 -0.13652
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.13175 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.93583 0.00000 0.00000
|
||
|
43 15F-3 0.93583 0.00000 0.00000 0.00000 -0.17624
|
||
|
44 16F 0 0.00000 -0.82863 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.50743 0.00000 0.00000
|
||
|
46 16F-1 0.50743 0.00000 0.00000 0.00000 -0.49020
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 -0.11364 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.65509 0.00000 0.00000
|
||
|
50 16F-3 0.65509 0.00000 0.00000 0.00000 -0.63285
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.59940 0.00000
|
||
|
52 17G+1 0.05267 0.00000 0.00000 0.00000 -0.24522
|
||
|
53 17G-1 0.00000 0.00000 0.05267 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 -0.14896 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.13934 0.00000 0.00000 0.00000 -0.64879
|
||
|
57 17G-3 0.00000 0.00000 -0.13934 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.50659 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.02612 -0.02612 -0.02612 0.01840 0.02436
|
||
|
61 2S -0.46423 -0.46423 -0.46423 1.22875 -0.72574
|
||
|
62 3S -1.00517 -1.00517 -1.00517 -3.54520 3.58633
|
||
|
63 4S 0.24480 0.24480 0.24480 -0.79856 0.37174
|
||
|
64 5PX -0.04257 -0.04257 -0.04755 0.04638 -0.00030
|
||
|
65 5PY -0.04755 -0.04257 -0.04257 0.04638 0.03820
|
||
|
66 5PZ -0.04257 -0.04755 -0.04257 0.04638 -0.00030
|
||
|
67 6PX 0.34190 0.34190 0.44224 -0.33638 -0.02614
|
||
|
68 6PY 0.44224 0.34190 0.34190 -0.33638 -0.38628
|
||
|
69 6PZ 0.34190 0.44224 0.34190 -0.33638 -0.02614
|
||
|
70 7PX -0.54652 -0.54652 0.49842 1.42941 -1.06861
|
||
|
71 7PY 0.49842 -0.54652 -0.54652 1.42941 -1.24787
|
||
|
72 7PZ -0.54652 0.49842 -0.54652 1.42941 -1.06861
|
||
|
73 8D 0 -0.01975 0.03951 -0.01975 0.00000 0.01394
|
||
|
74 8D+1 -0.05513 0.00154 0.00154 0.03825 -0.03485
|
||
|
75 8D-1 0.00154 0.00154 -0.05513 0.03825 -0.05365
|
||
|
76 8D+2 -0.03421 0.00000 0.03421 0.00000 0.02414
|
||
|
77 8D-2 0.00154 -0.05513 0.00154 0.03825 -0.05365
|
||
|
78 9D 0 0.24819 -0.49639 0.24819 0.00000 -0.17157
|
||
|
79 9D+1 0.60319 -0.07542 -0.07542 -0.45655 0.41450
|
||
|
80 9D-1 -0.07542 -0.07542 0.60319 -0.45655 0.60153
|
||
|
81 9D+2 0.42988 0.00000 -0.42988 0.00000 -0.29717
|
||
|
82 9D-2 -0.07542 0.60319 -0.07542 -0.45655 0.60153
|
||
|
83 10F 0 -0.02059 -0.00016 -0.02059 0.01016 -0.00181
|
||
|
84 10F+1 0.02019 0.00503 0.00010 -0.00622 0.00344
|
||
|
85 10F-1 0.00010 0.00503 0.02019 -0.00622 0.00036
|
||
|
86 10F+2 0.00959 0.00000 -0.00959 0.00000 0.00295
|
||
|
87 10F-2 -0.00426 -0.00426 -0.00426 0.00948 0.03120
|
||
|
88 10F+3 -0.01041 -0.02215 -0.00013 0.00803 0.00038
|
||
|
89 10F-3 0.00013 0.02215 0.01041 -0.00803 0.00047
|
||
|
90 3 H 1S 0.02612 -0.02612 0.02612 0.01840 -0.02436
|
||
|
91 2S 0.46423 -0.46423 0.46423 1.22875 0.72574
|
||
|
92 3S 1.00517 -1.00517 1.00517 -3.54520 -3.58633
|
||
|
93 4S -0.24480 0.24480 -0.24480 -0.79856 -0.37174
|
||
|
94 5PX -0.04257 0.04257 -0.04755 -0.04638 -0.00030
|
||
|
95 5PY -0.04755 0.04257 -0.04257 -0.04638 0.03820
|
||
|
96 5PZ 0.04257 -0.04755 0.04257 0.04638 0.00030
|
||
|
97 6PX 0.34190 -0.34190 0.44224 0.33638 -0.02614
|
||
|
98 6PY 0.44224 -0.34190 0.34190 0.33638 -0.38628
|
||
|
99 6PZ -0.34190 0.44224 -0.34190 -0.33638 0.02614
|
||
|
100 7PX -0.54652 0.54652 0.49842 -1.42941 -1.06861
|
||
|
101 7PY 0.49842 0.54652 -0.54652 -1.42941 -1.24787
|
||
|
102 7PZ 0.54652 0.49842 0.54652 1.42941 1.06861
|
||
|
103 8D 0 0.01975 0.03951 0.01975 0.00000 -0.01394
|
||
|
104 8D+1 -0.05513 -0.00154 0.00154 -0.03825 -0.03485
|
||
|
105 8D-1 0.00154 -0.00154 -0.05513 -0.03825 -0.05365
|
||
|
106 8D+2 0.03421 0.00000 -0.03421 0.00000 -0.02414
|
||
|
107 8D-2 -0.00154 -0.05513 -0.00154 0.03825 0.05365
|
||
|
108 9D 0 -0.24819 -0.49639 -0.24819 0.00000 0.17157
|
||
|
109 9D+1 0.60319 0.07542 -0.07542 0.45655 0.41450
|
||
|
110 9D-1 -0.07542 0.07542 0.60319 0.45655 0.60153
|
||
|
111 9D+2 -0.42988 0.00000 0.42988 0.00000 0.29717
|
||
|
112 9D-2 0.07542 0.60319 0.07542 -0.45655 -0.60153
|
||
|
113 10F 0 0.02059 -0.00016 0.02059 0.01016 0.00181
|
||
|
114 10F+1 0.02019 -0.00503 0.00010 0.00622 0.00344
|
||
|
115 10F-1 0.00010 -0.00503 0.02019 0.00622 0.00036
|
||
|
116 10F+2 -0.00959 0.00000 0.00959 0.00000 -0.00295
|
||
|
117 10F-2 0.00426 -0.00426 0.00426 0.00948 -0.03120
|
||
|
118 10F+3 -0.01041 0.02215 -0.00013 -0.00803 0.00038
|
||
|
119 10F-3 0.00013 -0.02215 0.01041 0.00803 0.00047
|
||
|
120 4 H 1S -0.02612 0.02612 0.02612 0.01840 0.02436
|
||
|
121 2S -0.46423 0.46423 0.46423 1.22875 -0.72574
|
||
|
122 3S -1.00517 1.00517 1.00517 -3.54520 3.58633
|
||
|
123 4S 0.24480 -0.24480 -0.24480 -0.79856 0.37174
|
||
|
124 5PX 0.04257 -0.04257 -0.04755 -0.04638 0.00030
|
||
|
125 5PY -0.04755 0.04257 0.04257 0.04638 0.03820
|
||
|
126 5PZ 0.04257 -0.04755 -0.04257 -0.04638 0.00030
|
||
|
127 6PX -0.34190 0.34190 0.44224 0.33638 0.02614
|
||
|
128 6PY 0.44224 -0.34190 -0.34190 -0.33638 -0.38628
|
||
|
129 6PZ -0.34190 0.44224 0.34190 0.33638 0.02614
|
||
|
130 7PX 0.54652 -0.54652 0.49842 -1.42941 1.06861
|
||
|
131 7PY 0.49842 0.54652 0.54652 1.42941 -1.24787
|
||
|
132 7PZ 0.54652 0.49842 -0.54652 -1.42941 1.06861
|
||
|
133 8D 0 -0.01975 -0.03951 0.01975 0.00000 0.01394
|
||
|
134 8D+1 -0.05513 -0.00154 -0.00154 0.03825 -0.03485
|
||
|
135 8D-1 -0.00154 0.00154 -0.05513 -0.03825 0.05365
|
||
|
136 8D+2 -0.03421 0.00000 -0.03421 0.00000 0.02414
|
||
|
137 8D-2 -0.00154 -0.05513 0.00154 -0.03825 0.05365
|
||
|
138 9D 0 0.24819 0.49639 -0.24819 0.00000 -0.17157
|
||
|
139 9D+1 0.60319 0.07542 0.07542 -0.45655 0.41450
|
||
|
140 9D-1 0.07542 -0.07542 0.60319 0.45655 -0.60153
|
||
|
141 9D+2 0.42988 0.00000 0.42988 0.00000 -0.29717
|
||
|
142 9D-2 0.07542 0.60319 -0.07542 0.45655 -0.60153
|
||
|
143 10F 0 0.02059 -0.00016 -0.02059 -0.01016 0.00181
|
||
|
144 10F+1 -0.02019 0.00503 0.00010 0.00622 -0.00344
|
||
|
145 10F-1 0.00010 -0.00503 -0.02019 -0.00622 0.00036
|
||
|
146 10F+2 -0.00959 0.00000 -0.00959 0.00000 -0.00295
|
||
|
147 10F-2 -0.00426 0.00426 0.00426 0.00948 0.03120
|
||
|
148 10F+3 0.01041 -0.02215 -0.00013 -0.00803 -0.00038
|
||
|
149 10F-3 0.00013 -0.02215 -0.01041 -0.00803 0.00047
|
||
|
150 5 H 1S 0.02612 0.02612 -0.02612 0.01840 -0.02436
|
||
|
151 2S 0.46423 0.46423 -0.46423 1.22875 0.72574
|
||
|
152 3S 1.00517 1.00517 -1.00517 -3.54520 -3.58633
|
||
|
153 4S -0.24480 -0.24480 0.24480 -0.79856 -0.37174
|
||
|
154 5PX 0.04257 0.04257 -0.04755 0.04638 0.00030
|
||
|
155 5PY -0.04755 -0.04257 0.04257 -0.04638 0.03820
|
||
|
156 5PZ -0.04257 -0.04755 0.04257 -0.04638 -0.00030
|
||
|
157 6PX -0.34190 -0.34190 0.44224 -0.33638 0.02614
|
||
|
158 6PY 0.44224 0.34190 -0.34190 0.33638 -0.38628
|
||
|
159 6PZ 0.34190 0.44224 -0.34190 0.33638 -0.02614
|
||
|
160 7PX 0.54652 0.54652 0.49842 1.42941 1.06861
|
||
|
161 7PY 0.49842 -0.54652 0.54652 -1.42941 -1.24787
|
||
|
162 7PZ -0.54652 0.49842 0.54652 -1.42941 -1.06861
|
||
|
163 8D 0 0.01975 -0.03951 -0.01975 0.00000 -0.01394
|
||
|
164 8D+1 -0.05513 0.00154 -0.00154 -0.03825 -0.03485
|
||
|
165 8D-1 -0.00154 -0.00154 -0.05513 0.03825 0.05365
|
||
|
166 8D+2 0.03421 0.00000 0.03421 0.00000 -0.02414
|
||
|
167 8D-2 0.00154 -0.05513 -0.00154 -0.03825 -0.05365
|
||
|
168 9D 0 -0.24819 0.49639 0.24819 0.00000 0.17157
|
||
|
169 9D+1 0.60319 -0.07542 0.07542 0.45655 0.41450
|
||
|
170 9D-1 0.07542 0.07542 0.60319 -0.45655 -0.60153
|
||
|
171 9D+2 -0.42988 0.00000 -0.42988 0.00000 0.29717
|
||
|
172 9D-2 -0.07542 0.60319 0.07542 0.45655 0.60153
|
||
|
173 10F 0 -0.02059 -0.00016 0.02059 -0.01016 -0.00181
|
||
|
174 10F+1 -0.02019 -0.00503 0.00010 -0.00622 -0.00344
|
||
|
175 10F-1 0.00010 0.00503 -0.02019 0.00622 0.00036
|
||
|
176 10F+2 0.00959 0.00000 0.00959 0.00000 0.00295
|
||
|
177 10F-2 0.00426 0.00426 -0.00426 0.00948 -0.03120
|
||
|
178 10F+3 0.01041 0.02215 -0.00013 0.00803 -0.00038
|
||
|
179 10F-3 0.00013 0.02215 -0.01041 0.00803 0.00047
|
||
|
106 107 108 109 110
|
||
|
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
|
||
|
Eigenvalues -- 3.76180 3.76180 3.85907 3.85907 3.85907
|
||
|
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 0.22897 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.22897 0.00000 0.00000 0.00000
|
||
|
10 8PX -0.04030 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 -0.04030 0.00000 0.00000 0.00000
|
||
|
13 9PX -2.67140 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 -2.67140 0.00000 0.00000 0.00000
|
||
|
16 10PX -3.28893 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 -3.28893 0.00000 0.00000 0.00000
|
||
|
19 11PX -0.11335 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 -0.11335 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 -0.72003 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 -0.72003 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 -2.76587 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 -2.76587 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 -0.65006 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 -0.65006 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.22293 0.00000 0.00000 0.00000
|
||
|
38 15F+1 -0.13652 0.00000 0.00000 1.01005 0.00000
|
||
|
39 15F-1 0.00000 0.00000 1.01005 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 1.27763
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.17624 0.00000 0.00000 0.78238 0.00000
|
||
|
43 15F-3 0.00000 0.00000 -0.78238 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.80050 0.00000 0.00000 0.00000
|
||
|
45 16F+1 -0.49020 0.00000 0.00000 1.17022 0.00000
|
||
|
46 16F-1 0.00000 0.00000 1.17022 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 1.48022
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.63285 0.00000 0.00000 0.90645 0.00000
|
||
|
50 16F-3 0.00000 0.00000 -0.90645 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 1.29567 0.00000 0.00000
|
||
|
53 17G-1 -0.24522 0.00000 0.00000 1.29567 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.69359 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 -0.48972 0.00000 0.00000
|
||
|
57 17G-3 0.64879 0.00000 0.00000 0.48972 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 1.38513
|
||
|
60 2 H 1S 0.02436 0.02436 0.00000 0.00000 0.00000
|
||
|
61 2S -0.72574 -0.72574 0.00000 0.00000 0.00000
|
||
|
62 3S 3.58633 3.58633 0.00000 0.00000 0.00000
|
||
|
63 4S 0.37174 0.37174 0.00000 0.00000 0.00000
|
||
|
64 5PX 0.03820 -0.00030 -0.04150 0.00000 0.04150
|
||
|
65 5PY -0.00030 -0.00030 0.00000 -0.04150 -0.04150
|
||
|
66 5PZ -0.00030 0.03820 0.04150 0.04150 0.00000
|
||
|
67 6PX -0.38628 -0.02614 0.42035 0.00000 -0.42035
|
||
|
68 6PY -0.02614 -0.02614 0.00000 0.42035 0.42035
|
||
|
69 6PZ -0.02614 -0.38628 -0.42035 -0.42035 0.00000
|
||
|
70 7PX -1.24787 -1.06861 0.57416 0.00000 -0.57416
|
||
|
71 7PY -1.06861 -1.06861 0.00000 0.57416 0.57416
|
||
|
72 7PZ -1.06861 -1.24787 -0.57416 -0.57416 0.00000
|
||
|
73 8D 0 0.01394 -0.02788 -0.05484 -0.05484 0.00000
|
||
|
74 8D+1 -0.05365 -0.05365 0.00000 -0.04210 -0.04210
|
||
|
75 8D-1 -0.03485 -0.05365 -0.04210 0.00000 0.04210
|
||
|
76 8D+2 -0.02414 0.00000 0.03166 -0.03166 -0.06333
|
||
|
77 8D-2 -0.05365 -0.03485 0.04210 0.04210 0.00000
|
||
|
78 9D 0 -0.17157 0.34315 0.62002 0.62002 0.00000
|
||
|
79 9D+1 0.60153 0.60153 0.00000 0.39172 0.39172
|
||
|
80 9D-1 0.41450 0.60153 0.39172 0.00000 -0.39172
|
||
|
81 9D+2 0.29717 0.00000 -0.35797 0.35797 0.71594
|
||
|
82 9D-2 0.60153 0.41450 -0.39172 -0.39172 0.00000
|
||
|
83 10F 0 -0.00181 -0.00059 0.00274 0.00274 0.00000
|
||
|
84 10F+1 0.00036 -0.00123 0.01319 0.00420 0.00983
|
||
|
85 10F-1 0.00344 -0.00123 0.00420 0.01319 -0.00983
|
||
|
86 10F+2 -0.00295 0.00000 -0.01456 0.01456 0.00532
|
||
|
87 10F-2 0.03120 0.03120 0.00000 0.00000 0.00000
|
||
|
88 10F+3 -0.00047 -0.00324 0.00675 0.00326 0.01108
|
||
|
89 10F-3 -0.00038 0.00324 -0.00326 -0.00675 0.01108
|
||
|
90 3 H 1S -0.02436 0.02436 0.00000 0.00000 0.00000
|
||
|
91 2S 0.72574 -0.72574 0.00000 0.00000 0.00000
|
||
|
92 3S -3.58633 3.58633 0.00000 0.00000 0.00000
|
||
|
93 4S -0.37174 0.37174 0.00000 0.00000 0.00000
|
||
|
94 5PX 0.03820 0.00030 -0.04150 0.00000 -0.04150
|
||
|
95 5PY -0.00030 0.00030 0.00000 -0.04150 0.04150
|
||
|
96 5PZ 0.00030 0.03820 -0.04150 -0.04150 0.00000
|
||
|
97 6PX -0.38628 0.02614 0.42035 0.00000 0.42035
|
||
|
98 6PY -0.02614 0.02614 0.00000 0.42035 -0.42035
|
||
|
99 6PZ 0.02614 -0.38628 0.42035 0.42035 0.00000
|
||
|
100 7PX -1.24787 1.06861 0.57416 0.00000 0.57416
|
||
|
101 7PY -1.06861 1.06861 0.00000 0.57416 -0.57416
|
||
|
102 7PZ 1.06861 -1.24787 0.57416 0.57416 0.00000
|
||
|
103 8D 0 -0.01394 -0.02788 0.05484 0.05484 0.00000
|
||
|
104 8D+1 -0.05365 0.05365 0.00000 -0.04210 0.04210
|
||
|
105 8D-1 -0.03485 0.05365 -0.04210 0.00000 -0.04210
|
||
|
106 8D+2 0.02414 0.00000 -0.03166 0.03166 -0.06333
|
||
|
107 8D-2 0.05365 -0.03485 -0.04210 -0.04210 0.00000
|
||
|
108 9D 0 0.17157 0.34315 -0.62002 -0.62002 0.00000
|
||
|
109 9D+1 0.60153 -0.60153 0.00000 0.39172 -0.39172
|
||
|
110 9D-1 0.41450 -0.60153 0.39172 0.00000 0.39172
|
||
|
111 9D+2 -0.29717 0.00000 0.35797 -0.35797 0.71594
|
||
|
112 9D-2 -0.60153 0.41450 0.39172 0.39172 0.00000
|
||
|
113 10F 0 0.00181 -0.00059 -0.00274 -0.00274 0.00000
|
||
|
114 10F+1 0.00036 0.00123 0.01319 0.00420 -0.00983
|
||
|
115 10F-1 0.00344 0.00123 0.00420 0.01319 0.00983
|
||
|
116 10F+2 0.00295 0.00000 0.01456 -0.01456 0.00532
|
||
|
117 10F-2 -0.03120 0.03120 0.00000 0.00000 0.00000
|
||
|
118 10F+3 -0.00047 0.00324 0.00675 0.00326 -0.01108
|
||
|
119 10F-3 -0.00038 -0.00324 -0.00326 -0.00675 -0.01108
|
||
|
120 4 H 1S -0.02436 -0.02436 0.00000 0.00000 0.00000
|
||
|
121 2S 0.72574 0.72574 0.00000 0.00000 0.00000
|
||
|
122 3S -3.58633 -3.58633 0.00000 0.00000 0.00000
|
||
|
123 4S -0.37174 -0.37174 0.00000 0.00000 0.00000
|
||
|
124 5PX 0.03820 -0.00030 0.04150 0.00000 0.04150
|
||
|
125 5PY 0.00030 0.00030 0.00000 0.04150 0.04150
|
||
|
126 5PZ -0.00030 0.03820 -0.04150 0.04150 0.00000
|
||
|
127 6PX -0.38628 -0.02614 -0.42035 0.00000 -0.42035
|
||
|
128 6PY 0.02614 0.02614 0.00000 -0.42035 -0.42035
|
||
|
129 6PZ -0.02614 -0.38628 0.42035 -0.42035 0.00000
|
||
|
130 7PX -1.24787 -1.06861 -0.57416 0.00000 -0.57416
|
||
|
131 7PY 1.06861 1.06861 0.00000 -0.57416 -0.57416
|
||
|
132 7PZ -1.06861 -1.24787 0.57416 -0.57416 0.00000
|
||
|
133 8D 0 -0.01394 0.02788 -0.05484 0.05484 0.00000
|
||
|
134 8D+1 0.05365 0.05365 0.00000 0.04210 0.04210
|
||
|
135 8D-1 -0.03485 -0.05365 0.04210 0.00000 0.04210
|
||
|
136 8D+2 0.02414 0.00000 0.03166 0.03166 0.06333
|
||
|
137 8D-2 -0.05365 -0.03485 -0.04210 0.04210 0.00000
|
||
|
138 9D 0 0.17157 -0.34315 0.62002 -0.62002 0.00000
|
||
|
139 9D+1 -0.60153 -0.60153 0.00000 -0.39172 -0.39172
|
||
|
140 9D-1 0.41450 0.60153 -0.39172 0.00000 -0.39172
|
||
|
141 9D+2 -0.29717 0.00000 -0.35797 -0.35797 -0.71594
|
||
|
142 9D-2 0.60153 0.41450 0.39172 -0.39172 0.00000
|
||
|
143 10F 0 -0.00181 -0.00059 -0.00274 0.00274 0.00000
|
||
|
144 10F+1 0.00036 -0.00123 -0.01319 0.00420 0.00983
|
||
|
145 10F-1 -0.00344 0.00123 0.00420 -0.01319 0.00983
|
||
|
146 10F+2 -0.00295 0.00000 0.01456 0.01456 0.00532
|
||
|
147 10F-2 -0.03120 -0.03120 0.00000 0.00000 0.00000
|
||
|
148 10F+3 -0.00047 -0.00324 -0.00675 0.00326 0.01108
|
||
|
149 10F-3 0.00038 -0.00324 -0.00326 0.00675 -0.01108
|
||
|
150 5 H 1S 0.02436 -0.02436 0.00000 0.00000 0.00000
|
||
|
151 2S -0.72574 0.72574 0.00000 0.00000 0.00000
|
||
|
152 3S 3.58633 -3.58633 0.00000 0.00000 0.00000
|
||
|
153 4S 0.37174 -0.37174 0.00000 0.00000 0.00000
|
||
|
154 5PX 0.03820 0.00030 0.04150 0.00000 -0.04150
|
||
|
155 5PY 0.00030 -0.00030 0.00000 0.04150 -0.04150
|
||
|
156 5PZ 0.00030 0.03820 0.04150 -0.04150 0.00000
|
||
|
157 6PX -0.38628 0.02614 -0.42035 0.00000 0.42035
|
||
|
158 6PY 0.02614 -0.02614 0.00000 -0.42035 0.42035
|
||
|
159 6PZ 0.02614 -0.38628 -0.42035 0.42035 0.00000
|
||
|
160 7PX -1.24787 1.06861 -0.57416 0.00000 0.57416
|
||
|
161 7PY 1.06861 -1.06861 0.00000 -0.57416 0.57416
|
||
|
162 7PZ 1.06861 -1.24787 -0.57416 0.57416 0.00000
|
||
|
163 8D 0 0.01394 0.02788 0.05484 -0.05484 0.00000
|
||
|
164 8D+1 0.05365 -0.05365 0.00000 0.04210 -0.04210
|
||
|
165 8D-1 -0.03485 0.05365 0.04210 0.00000 -0.04210
|
||
|
166 8D+2 -0.02414 0.00000 -0.03166 -0.03166 0.06333
|
||
|
167 8D-2 0.05365 -0.03485 0.04210 -0.04210 0.00000
|
||
|
168 9D 0 -0.17157 -0.34315 -0.62002 0.62002 0.00000
|
||
|
169 9D+1 -0.60153 0.60153 0.00000 -0.39172 0.39172
|
||
|
170 9D-1 0.41450 -0.60153 -0.39172 0.00000 0.39172
|
||
|
171 9D+2 0.29717 0.00000 0.35797 0.35797 -0.71594
|
||
|
172 9D-2 -0.60153 0.41450 -0.39172 0.39172 0.00000
|
||
|
173 10F 0 0.00181 -0.00059 0.00274 -0.00274 0.00000
|
||
|
174 10F+1 0.00036 0.00123 -0.01319 0.00420 -0.00983
|
||
|
175 10F-1 -0.00344 -0.00123 0.00420 -0.01319 -0.00983
|
||
|
176 10F+2 0.00295 0.00000 -0.01456 -0.01456 0.00532
|
||
|
177 10F-2 0.03120 -0.03120 0.00000 0.00000 0.00000
|
||
|
178 10F+3 -0.00047 0.00324 -0.00675 0.00326 -0.01108
|
||
|
179 10F-3 0.00038 0.00324 -0.00326 0.00675 0.01108
|
||
|
111 112 113 114 115
|
||
|
(A1)--V (A2)--V (T1)--V (T1)--V (T1)--V
|
||
|
Eigenvalues -- 3.87289 6.07747 6.08590 6.08590 6.08590
|
||
|
1 1 Si 1S 0.05446 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.35389 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.36155 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -9.86728 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 35.48582 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S -0.65024 0.00000 0.00000 0.00000 0.00000
|
||
|
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 -0.18943 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.18943
|
||
|
40 15F+2 0.00000 0.00000 -0.23962 0.00000 0.00000
|
||
|
41 15F-2 3.68069 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 -0.14674 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.14674
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 -0.00559 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.00559
|
||
|
47 16F+2 0.00000 0.00000 -0.00707 0.00000 0.00000
|
||
|
48 16F-2 2.92925 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 -0.00433 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00433
|
||
|
51 17G 0 -0.96539 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 -0.07973
|
||
|
53 17G-1 0.00000 0.00000 0.00000 -0.07973 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 0.03014
|
||
|
57 17G-3 0.00000 0.00000 0.00000 -0.03014 0.00000
|
||
|
58 17G+4 -0.81590 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 -0.08524 0.00000 0.00000
|
||
|
60 2 H 1S -0.01299 0.00000 0.00000 0.00000 0.00000
|
||
|
61 2S 0.21434 0.00000 0.00000 0.00000 0.00000
|
||
|
62 3S -9.97504 0.00000 0.00000 0.00000 0.00000
|
||
|
63 4S 0.04828 0.00000 0.00000 0.00000 0.00000
|
||
|
64 5PX -0.09061 0.00000 -0.00061 0.00000 0.00061
|
||
|
65 5PY -0.09061 0.00000 0.00061 0.00061 0.00000
|
||
|
66 5PZ -0.09061 0.00000 0.00000 -0.00061 -0.00061
|
||
|
67 6PX 0.72520 0.00000 0.00193 0.00000 -0.00193
|
||
|
68 6PY 0.72520 0.00000 -0.00193 -0.00193 0.00000
|
||
|
69 6PZ 0.72520 0.00000 0.00000 0.00193 0.00193
|
||
|
70 7PX 2.31825 0.00000 0.09451 0.00000 -0.09451
|
||
|
71 7PY 2.31825 0.00000 -0.09451 -0.09451 0.00000
|
||
|
72 7PZ 2.31825 0.00000 0.00000 0.09451 0.09451
|
||
|
73 8D 0 0.00000 0.00000 0.00000 -0.00755 -0.00755
|
||
|
74 8D+1 0.03888 0.00000 -0.00253 -0.00253 0.00000
|
||
|
75 8D-1 0.03888 0.00000 0.00253 0.00000 -0.00253
|
||
|
76 8D+2 0.00000 0.00000 -0.00872 -0.00436 0.00436
|
||
|
77 8D-2 0.03888 0.00000 0.00000 0.00253 0.00253
|
||
|
78 9D 0 0.00000 0.00000 0.00000 -0.03706 -0.03706
|
||
|
79 9D+1 -0.65008 0.00000 -0.01477 -0.01477 0.00000
|
||
|
80 9D-1 -0.65008 0.00000 0.01477 0.00000 -0.01477
|
||
|
81 9D+2 0.00000 0.00000 -0.04279 -0.02140 0.02140
|
||
|
82 9D-2 -0.65008 0.00000 0.00000 0.01477 0.01477
|
||
|
83 10F 0 -0.00669 0.00000 0.00000 -0.15999 -0.15999
|
||
|
84 10F+1 0.00410 -0.22822 -0.05443 0.28058 -0.25038
|
||
|
85 10F-1 0.00410 0.22822 0.05443 -0.25038 0.28058
|
||
|
86 10F+2 0.00000 0.28868 0.35491 -0.19278 0.19278
|
||
|
87 10F-2 0.02665 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 -0.00529 -0.17678 -0.24454 0.21734 0.00843
|
||
|
89 10F-3 0.00529 -0.17678 -0.24454 -0.00843 -0.21734
|
||
|
90 3 H 1S -0.01299 0.00000 0.00000 0.00000 0.00000
|
||
|
91 2S 0.21434 0.00000 0.00000 0.00000 0.00000
|
||
|
92 3S -9.97504 0.00000 0.00000 0.00000 0.00000
|
||
|
93 4S 0.04828 0.00000 0.00000 0.00000 0.00000
|
||
|
94 5PX 0.09061 0.00000 0.00061 0.00000 0.00061
|
||
|
95 5PY 0.09061 0.00000 -0.00061 0.00061 0.00000
|
||
|
96 5PZ -0.09061 0.00000 0.00000 0.00061 0.00061
|
||
|
97 6PX -0.72520 0.00000 -0.00193 0.00000 -0.00193
|
||
|
98 6PY -0.72520 0.00000 0.00193 -0.00193 0.00000
|
||
|
99 6PZ 0.72520 0.00000 0.00000 -0.00193 -0.00193
|
||
|
100 7PX -2.31825 0.00000 -0.09451 0.00000 -0.09451
|
||
|
101 7PY -2.31825 0.00000 0.09451 -0.09451 0.00000
|
||
|
102 7PZ 2.31825 0.00000 0.00000 -0.09451 -0.09451
|
||
|
103 8D 0 0.00000 0.00000 0.00000 0.00755 0.00755
|
||
|
104 8D+1 -0.03888 0.00000 0.00253 -0.00253 0.00000
|
||
|
105 8D-1 -0.03888 0.00000 -0.00253 0.00000 -0.00253
|
||
|
106 8D+2 0.00000 0.00000 -0.00872 0.00436 -0.00436
|
||
|
107 8D-2 0.03888 0.00000 0.00000 -0.00253 -0.00253
|
||
|
108 9D 0 0.00000 0.00000 0.00000 0.03706 0.03706
|
||
|
109 9D+1 0.65008 0.00000 0.01477 -0.01477 0.00000
|
||
|
110 9D-1 0.65008 0.00000 -0.01477 0.00000 -0.01477
|
||
|
111 9D+2 0.00000 0.00000 -0.04279 0.02140 -0.02140
|
||
|
112 9D-2 -0.65008 0.00000 0.00000 -0.01477 -0.01477
|
||
|
113 10F 0 -0.00669 0.00000 0.00000 0.15999 0.15999
|
||
|
114 10F+1 -0.00410 0.22822 0.05443 0.28058 -0.25038
|
||
|
115 10F-1 -0.00410 -0.22822 -0.05443 -0.25038 0.28058
|
||
|
116 10F+2 0.00000 0.28868 0.35491 0.19278 -0.19278
|
||
|
117 10F-2 0.02665 0.00000 0.00000 0.00000 0.00000
|
||
|
118 10F+3 0.00529 0.17678 0.24454 0.21734 0.00843
|
||
|
119 10F-3 -0.00529 0.17678 0.24454 -0.00843 -0.21734
|
||
|
120 4 H 1S -0.01299 0.00000 0.00000 0.00000 0.00000
|
||
|
121 2S 0.21434 0.00000 0.00000 0.00000 0.00000
|
||
|
122 3S -9.97504 0.00000 0.00000 0.00000 0.00000
|
||
|
123 4S 0.04828 0.00000 0.00000 0.00000 0.00000
|
||
|
124 5PX 0.09061 0.00000 -0.00061 0.00000 -0.00061
|
||
|
125 5PY -0.09061 0.00000 -0.00061 -0.00061 0.00000
|
||
|
126 5PZ 0.09061 0.00000 0.00000 -0.00061 0.00061
|
||
|
127 6PX -0.72520 0.00000 0.00193 0.00000 0.00193
|
||
|
128 6PY 0.72520 0.00000 0.00193 0.00193 0.00000
|
||
|
129 6PZ -0.72520 0.00000 0.00000 0.00193 -0.00193
|
||
|
130 7PX -2.31825 0.00000 0.09451 0.00000 0.09451
|
||
|
131 7PY 2.31825 0.00000 0.09451 0.09451 0.00000
|
||
|
132 7PZ -2.31825 0.00000 0.00000 0.09451 -0.09451
|
||
|
133 8D 0 0.00000 0.00000 0.00000 0.00755 -0.00755
|
||
|
134 8D+1 0.03888 0.00000 0.00253 0.00253 0.00000
|
||
|
135 8D-1 -0.03888 0.00000 0.00253 0.00000 0.00253
|
||
|
136 8D+2 0.00000 0.00000 0.00872 0.00436 0.00436
|
||
|
137 8D-2 -0.03888 0.00000 0.00000 0.00253 -0.00253
|
||
|
138 9D 0 0.00000 0.00000 0.00000 0.03706 -0.03706
|
||
|
139 9D+1 -0.65008 0.00000 0.01477 0.01477 0.00000
|
||
|
140 9D-1 0.65008 0.00000 0.01477 0.00000 0.01477
|
||
|
141 9D+2 0.00000 0.00000 0.04279 0.02140 0.02140
|
||
|
142 9D-2 0.65008 0.00000 0.00000 0.01477 -0.01477
|
||
|
143 10F 0 0.00669 0.00000 0.00000 -0.15999 0.15999
|
||
|
144 10F+1 -0.00410 0.22822 -0.05443 0.28058 0.25038
|
||
|
145 10F-1 0.00410 0.22822 -0.05443 0.25038 0.28058
|
||
|
146 10F+2 0.00000 -0.28868 0.35491 -0.19278 -0.19278
|
||
|
147 10F-2 0.02665 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00529 0.17678 -0.24454 0.21734 -0.00843
|
||
|
149 10F-3 0.00529 -0.17678 0.24454 0.00843 -0.21734
|
||
|
150 5 H 1S -0.01299 0.00000 0.00000 0.00000 0.00000
|
||
|
151 2S 0.21434 0.00000 0.00000 0.00000 0.00000
|
||
|
152 3S -9.97504 0.00000 0.00000 0.00000 0.00000
|
||
|
153 4S 0.04828 0.00000 0.00000 0.00000 0.00000
|
||
|
154 5PX -0.09061 0.00000 0.00061 0.00000 -0.00061
|
||
|
155 5PY 0.09061 0.00000 0.00061 -0.00061 0.00000
|
||
|
156 5PZ 0.09061 0.00000 0.00000 0.00061 -0.00061
|
||
|
157 6PX 0.72520 0.00000 -0.00193 0.00000 0.00193
|
||
|
158 6PY -0.72520 0.00000 -0.00193 0.00193 0.00000
|
||
|
159 6PZ -0.72520 0.00000 0.00000 -0.00193 0.00193
|
||
|
160 7PX 2.31825 0.00000 -0.09451 0.00000 0.09451
|
||
|
161 7PY -2.31825 0.00000 -0.09451 0.09451 0.00000
|
||
|
162 7PZ -2.31825 0.00000 0.00000 -0.09451 0.09451
|
||
|
163 8D 0 0.00000 0.00000 0.00000 -0.00755 0.00755
|
||
|
164 8D+1 -0.03888 0.00000 -0.00253 0.00253 0.00000
|
||
|
165 8D-1 0.03888 0.00000 -0.00253 0.00000 0.00253
|
||
|
166 8D+2 0.00000 0.00000 0.00872 -0.00436 -0.00436
|
||
|
167 8D-2 -0.03888 0.00000 0.00000 -0.00253 0.00253
|
||
|
168 9D 0 0.00000 0.00000 0.00000 -0.03706 0.03706
|
||
|
169 9D+1 0.65008 0.00000 -0.01477 0.01477 0.00000
|
||
|
170 9D-1 -0.65008 0.00000 -0.01477 0.00000 0.01477
|
||
|
171 9D+2 0.00000 0.00000 0.04279 -0.02140 -0.02140
|
||
|
172 9D-2 0.65008 0.00000 0.00000 -0.01477 0.01477
|
||
|
173 10F 0 0.00669 0.00000 0.00000 0.15999 -0.15999
|
||
|
174 10F+1 0.00410 -0.22822 0.05443 0.28058 0.25038
|
||
|
175 10F-1 -0.00410 -0.22822 0.05443 0.25038 0.28058
|
||
|
176 10F+2 0.00000 -0.28868 0.35491 0.19278 0.19278
|
||
|
177 10F-2 0.02665 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 -0.00529 -0.17678 0.24454 0.21734 -0.00843
|
||
|
179 10F-3 -0.00529 0.17678 -0.24454 0.00843 -0.21734
|
||
|
116 117 118 119 120
|
||
|
(T2)--V (T2)--V (T2)--V (A1)--V (T2)--V
|
||
|
Eigenvalues -- 6.13869 6.13869 6.13869 6.26586 6.29728
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00544 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.05687 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.04720 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -1.38229 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 5.53518 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 0.90119 0.00000
|
||
|
7 7PX 0.00000 -0.13240 0.00000 0.00000 0.00000
|
||
|
8 7PY -0.13240 0.00000 0.00000 0.00000 -0.55078
|
||
|
9 7PZ 0.00000 0.00000 -0.13240 0.00000 0.00000
|
||
|
10 8PX 0.00000 -0.11506 0.00000 0.00000 0.00000
|
||
|
11 8PY -0.11506 0.00000 0.00000 0.00000 -0.59630
|
||
|
12 8PZ 0.00000 0.00000 -0.11506 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.48060 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.48060 0.00000 0.00000 0.00000 1.55993
|
||
|
15 9PZ 0.00000 0.00000 0.48060 0.00000 0.00000
|
||
|
16 10PX 0.00000 1.16163 0.00000 0.00000 0.00000
|
||
|
17 10PY 1.16163 0.00000 0.00000 0.00000 1.95396
|
||
|
18 10PZ 0.00000 0.00000 1.16163 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.26071 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.26071 0.00000 0.00000 0.00000 0.06432
|
||
|
21 11PZ 0.00000 0.00000 0.26071 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.62170 0.00000 0.00000 0.00000 0.36456
|
||
|
24 12D-1 0.00000 0.62170 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 0.62170 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.70489 0.00000 0.00000 0.00000 1.34648
|
||
|
29 13D-1 0.00000 0.70489 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 0.70489 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 -0.04972 0.00000 0.00000 0.00000 0.21387
|
||
|
34 14D-1 0.00000 -0.04972 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 -0.04972 0.00000 0.00000
|
||
|
37 15F 0 0.00000 0.00000 -0.39376 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.24113 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.24113 0.00000 0.00000 0.00000 0.07113
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.65558 0.00000
|
||
|
42 15F+3 0.00000 -0.31130 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.31130 0.00000 0.00000 0.00000 0.09183
|
||
|
44 16F 0 0.00000 0.00000 -0.01997 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.01223 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.01223 0.00000 0.00000 0.00000 0.06385
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.29242 0.00000
|
||
|
49 16F+3 0.00000 -0.01579 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.01579 0.00000 0.00000 0.00000 0.08243
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.06662 0.00000
|
||
|
52 17G+1 0.02803 0.00000 0.00000 0.00000 -0.00992
|
||
|
53 17G-1 0.00000 0.02803 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 -0.07928 0.00000 0.00000
|
||
|
56 17G+3 0.07416 0.00000 0.00000 0.00000 -0.02625
|
||
|
57 17G-3 0.00000 -0.07416 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.05630 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.00053 -0.00053 -0.00053 0.02634 -0.00967
|
||
|
61 2S 0.09383 0.09383 0.09383 0.15389 0.20152
|
||
|
62 3S -0.97741 -0.97741 -0.97741 -1.72142 -1.67656
|
||
|
63 4S -0.29429 -0.29429 -0.29429 -0.25951 -0.23208
|
||
|
64 5PX 0.01385 0.02710 0.01385 0.02697 0.03151
|
||
|
65 5PY 0.02710 0.01385 0.01385 0.02697 0.04763
|
||
|
66 5PZ 0.01385 0.01385 0.02710 0.02697 0.03151
|
||
|
67 6PX -0.00190 0.01205 -0.00190 -0.00568 0.02445
|
||
|
68 6PY 0.01205 -0.00190 -0.00190 -0.00568 0.03115
|
||
|
69 6PZ -0.00190 -0.00190 0.01205 -0.00568 0.02445
|
||
|
70 7PX 0.18586 0.33139 0.18586 0.47623 0.53695
|
||
|
71 7PY 0.33139 0.18586 0.18586 0.47623 0.50819
|
||
|
72 7PZ 0.18586 0.18586 0.33139 0.47623 0.53695
|
||
|
73 8D 0 -0.00488 -0.00488 0.00976 0.00000 0.02053
|
||
|
74 8D+1 -0.00902 -0.01032 -0.01032 -0.01330 -0.04124
|
||
|
75 8D-1 -0.01032 -0.00902 -0.01032 -0.01330 -0.01463
|
||
|
76 8D+2 -0.00845 0.00845 0.00000 0.00000 0.03557
|
||
|
77 8D-2 -0.01032 -0.01032 -0.00902 -0.01330 -0.01463
|
||
|
78 9D 0 0.01430 0.01430 -0.02860 0.00000 0.01763
|
||
|
79 9D+1 -0.01876 -0.06337 -0.06337 -0.08701 -0.17529
|
||
|
80 9D-1 -0.06337 -0.01876 -0.06337 -0.08701 -0.14042
|
||
|
81 9D+2 0.02476 -0.02476 0.00000 0.00000 0.03054
|
||
|
82 9D-2 -0.06337 -0.06337 -0.01876 -0.08701 -0.14042
|
||
|
83 10F 0 0.17950 0.17950 0.16650 -0.25568 -0.26892
|
||
|
84 10F+1 -0.03971 -0.10196 -0.18014 0.15657 0.16854
|
||
|
85 10F-1 -0.10196 -0.03971 -0.18014 0.15657 -0.18259
|
||
|
86 10F+2 0.08881 -0.08881 0.00000 0.00000 0.00489
|
||
|
87 10F-2 0.37754 0.37754 0.37754 -0.24649 0.11632
|
||
|
88 10F+3 0.19630 0.13163 0.08752 -0.20214 -0.20961
|
||
|
89 10F-3 -0.13163 -0.19630 -0.08752 0.20214 -0.23572
|
||
|
90 3 H 1S 0.00053 0.00053 -0.00053 0.02634 0.00967
|
||
|
91 2S -0.09383 -0.09383 0.09383 0.15389 -0.20152
|
||
|
92 3S 0.97741 0.97741 -0.97741 -1.72142 1.67656
|
||
|
93 4S 0.29429 0.29429 -0.29429 -0.25951 0.23208
|
||
|
94 5PX 0.01385 0.02710 -0.01385 -0.02697 0.03151
|
||
|
95 5PY 0.02710 0.01385 -0.01385 -0.02697 0.04763
|
||
|
96 5PZ -0.01385 -0.01385 0.02710 0.02697 -0.03151
|
||
|
97 6PX -0.00190 0.01205 0.00190 0.00568 0.02445
|
||
|
98 6PY 0.01205 -0.00190 0.00190 0.00568 0.03115
|
||
|
99 6PZ 0.00190 0.00190 0.01205 -0.00568 -0.02445
|
||
|
100 7PX 0.18586 0.33139 -0.18586 -0.47623 0.53695
|
||
|
101 7PY 0.33139 0.18586 -0.18586 -0.47623 0.50819
|
||
|
102 7PZ -0.18586 -0.18586 0.33139 0.47623 -0.53695
|
||
|
103 8D 0 0.00488 0.00488 0.00976 0.00000 -0.02053
|
||
|
104 8D+1 -0.00902 -0.01032 0.01032 0.01330 -0.04124
|
||
|
105 8D-1 -0.01032 -0.00902 0.01032 0.01330 -0.01463
|
||
|
106 8D+2 0.00845 -0.00845 0.00000 0.00000 -0.03557
|
||
|
107 8D-2 0.01032 0.01032 -0.00902 -0.01330 0.01463
|
||
|
108 9D 0 -0.01430 -0.01430 -0.02860 0.00000 -0.01763
|
||
|
109 9D+1 -0.01876 -0.06337 0.06337 0.08701 -0.17529
|
||
|
110 9D-1 -0.06337 -0.01876 0.06337 0.08701 -0.14042
|
||
|
111 9D+2 -0.02476 0.02476 0.00000 0.00000 -0.03054
|
||
|
112 9D-2 0.06337 0.06337 -0.01876 -0.08701 0.14042
|
||
|
113 10F 0 -0.17950 -0.17950 0.16650 -0.25568 0.26892
|
||
|
114 10F+1 -0.03971 -0.10196 0.18014 -0.15657 0.16854
|
||
|
115 10F-1 -0.10196 -0.03971 0.18014 -0.15657 -0.18259
|
||
|
116 10F+2 -0.08881 0.08881 0.00000 0.00000 -0.00489
|
||
|
117 10F-2 -0.37754 -0.37754 0.37754 -0.24649 -0.11632
|
||
|
118 10F+3 0.19630 0.13163 -0.08752 0.20214 -0.20961
|
||
|
119 10F-3 -0.13163 -0.19630 0.08752 -0.20214 -0.23572
|
||
|
120 4 H 1S -0.00053 0.00053 0.00053 0.02634 -0.00967
|
||
|
121 2S 0.09383 -0.09383 -0.09383 0.15389 0.20152
|
||
|
122 3S -0.97741 0.97741 0.97741 -1.72142 -1.67656
|
||
|
123 4S -0.29429 0.29429 0.29429 -0.25951 -0.23208
|
||
|
124 5PX -0.01385 0.02710 0.01385 -0.02697 -0.03151
|
||
|
125 5PY 0.02710 -0.01385 -0.01385 0.02697 0.04763
|
||
|
126 5PZ -0.01385 0.01385 0.02710 -0.02697 -0.03151
|
||
|
127 6PX 0.00190 0.01205 -0.00190 0.00568 -0.02445
|
||
|
128 6PY 0.01205 0.00190 0.00190 -0.00568 0.03115
|
||
|
129 6PZ 0.00190 -0.00190 0.01205 0.00568 -0.02445
|
||
|
130 7PX -0.18586 0.33139 0.18586 -0.47623 -0.53695
|
||
|
131 7PY 0.33139 -0.18586 -0.18586 0.47623 0.50819
|
||
|
132 7PZ -0.18586 0.18586 0.33139 -0.47623 -0.53695
|
||
|
133 8D 0 -0.00488 0.00488 -0.00976 0.00000 0.02053
|
||
|
134 8D+1 -0.00902 0.01032 0.01032 -0.01330 -0.04124
|
||
|
135 8D-1 0.01032 -0.00902 -0.01032 0.01330 0.01463
|
||
|
136 8D+2 -0.00845 -0.00845 0.00000 0.00000 0.03557
|
||
|
137 8D-2 0.01032 -0.01032 -0.00902 0.01330 0.01463
|
||
|
138 9D 0 0.01430 -0.01430 0.02860 0.00000 0.01763
|
||
|
139 9D+1 -0.01876 0.06337 0.06337 -0.08701 -0.17529
|
||
|
140 9D-1 0.06337 -0.01876 -0.06337 0.08701 0.14042
|
||
|
141 9D+2 0.02476 0.02476 0.00000 0.00000 0.03054
|
||
|
142 9D-2 0.06337 -0.06337 -0.01876 0.08701 0.14042
|
||
|
143 10F 0 -0.17950 0.17950 0.16650 0.25568 0.26892
|
||
|
144 10F+1 0.03971 -0.10196 -0.18014 -0.15657 -0.16854
|
||
|
145 10F-1 -0.10196 0.03971 0.18014 0.15657 -0.18259
|
||
|
146 10F+2 -0.08881 -0.08881 0.00000 0.00000 -0.00489
|
||
|
147 10F-2 0.37754 -0.37754 -0.37754 -0.24649 0.11632
|
||
|
148 10F+3 -0.19630 0.13163 0.08752 0.20214 0.20961
|
||
|
149 10F-3 -0.13163 0.19630 0.08752 0.20214 -0.23572
|
||
|
150 5 H 1S 0.00053 -0.00053 0.00053 0.02634 0.00967
|
||
|
151 2S -0.09383 0.09383 -0.09383 0.15389 -0.20152
|
||
|
152 3S 0.97741 -0.97741 0.97741 -1.72142 1.67656
|
||
|
153 4S 0.29429 -0.29429 0.29429 -0.25951 0.23208
|
||
|
154 5PX -0.01385 0.02710 -0.01385 0.02697 -0.03151
|
||
|
155 5PY 0.02710 -0.01385 0.01385 -0.02697 0.04763
|
||
|
156 5PZ 0.01385 -0.01385 0.02710 -0.02697 0.03151
|
||
|
157 6PX 0.00190 0.01205 0.00190 -0.00568 -0.02445
|
||
|
158 6PY 0.01205 0.00190 -0.00190 0.00568 0.03115
|
||
|
159 6PZ -0.00190 0.00190 0.01205 0.00568 0.02445
|
||
|
160 7PX -0.18586 0.33139 -0.18586 0.47623 -0.53695
|
||
|
161 7PY 0.33139 -0.18586 0.18586 -0.47623 0.50819
|
||
|
162 7PZ 0.18586 -0.18586 0.33139 -0.47623 0.53695
|
||
|
163 8D 0 0.00488 -0.00488 -0.00976 0.00000 -0.02053
|
||
|
164 8D+1 -0.00902 0.01032 -0.01032 0.01330 -0.04124
|
||
|
165 8D-1 0.01032 -0.00902 0.01032 -0.01330 0.01463
|
||
|
166 8D+2 0.00845 0.00845 0.00000 0.00000 -0.03557
|
||
|
167 8D-2 -0.01032 0.01032 -0.00902 0.01330 -0.01463
|
||
|
168 9D 0 -0.01430 0.01430 0.02860 0.00000 -0.01763
|
||
|
169 9D+1 -0.01876 0.06337 -0.06337 0.08701 -0.17529
|
||
|
170 9D-1 0.06337 -0.01876 0.06337 -0.08701 0.14042
|
||
|
171 9D+2 -0.02476 -0.02476 0.00000 0.00000 -0.03054
|
||
|
172 9D-2 -0.06337 0.06337 -0.01876 0.08701 -0.14042
|
||
|
173 10F 0 0.17950 -0.17950 0.16650 0.25568 -0.26892
|
||
|
174 10F+1 0.03971 -0.10196 0.18014 0.15657 -0.16854
|
||
|
175 10F-1 -0.10196 0.03971 -0.18014 -0.15657 -0.18259
|
||
|
176 10F+2 0.08881 0.08881 0.00000 0.00000 0.00489
|
||
|
177 10F-2 -0.37754 0.37754 -0.37754 -0.24649 -0.11632
|
||
|
178 10F+3 -0.19630 0.13163 -0.08752 -0.20214 0.20961
|
||
|
179 10F-3 -0.13163 0.19630 -0.08752 -0.20214 -0.23572
|
||
|
121 122 123 124 125
|
||
|
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
|
||
|
Eigenvalues -- 6.29728 6.29728 6.46371 6.46371 6.46371
|
||
|
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 -0.55078 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ -0.55078 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 -0.59630 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ -0.59630 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 1.55993 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 1.55993 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 1.95396 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 1.95396 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.06432 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.06432 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 0.36456 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.36456 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 1.34648 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 1.34648 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 0.21387 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.21387 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -0.11616 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.07113 0.00000 0.20887 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.20887
|
||
|
40 15F+2 0.00000 0.00000 0.26420 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 -0.09183 0.00000 0.16179 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.16179
|
||
|
44 16F 0 -0.10426 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.06385 0.00000 -0.11214 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.11214
|
||
|
47 16F+2 0.00000 0.00000 -0.14185 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 -0.08243 0.00000 -0.08686 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.08686
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.40851
|
||
|
53 17G-1 0.00000 -0.00992 0.00000 0.40851 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.02806 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.15440
|
||
|
57 17G-3 0.00000 0.02625 0.00000 0.15440 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.43672 0.00000 0.00000
|
||
|
60 2 H 1S -0.00967 -0.00967 0.00000 0.00000 0.00000
|
||
|
61 2S 0.20152 0.20152 0.00000 0.00000 0.00000
|
||
|
62 3S -1.67656 -1.67656 0.00000 0.00000 0.00000
|
||
|
63 4S -0.23208 -0.23208 0.00000 0.00000 0.00000
|
||
|
64 5PX 0.03151 0.04763 -0.00175 0.00000 0.00175
|
||
|
65 5PY 0.03151 0.03151 0.00175 0.00175 0.00000
|
||
|
66 5PZ 0.04763 0.03151 0.00000 -0.00175 -0.00175
|
||
|
67 6PX 0.02445 0.03115 -0.04425 0.00000 0.04425
|
||
|
68 6PY 0.02445 0.02445 0.04425 0.04425 0.00000
|
||
|
69 6PZ 0.03115 0.02445 0.00000 -0.04425 -0.04425
|
||
|
70 7PX 0.53695 0.50819 -0.08262 0.00000 0.08262
|
||
|
71 7PY 0.53695 0.53695 0.08262 0.08262 0.00000
|
||
|
72 7PZ 0.50819 0.53695 0.00000 -0.08262 -0.08262
|
||
|
73 8D 0 -0.04107 0.02053 0.00000 -0.03520 -0.03520
|
||
|
74 8D+1 -0.01463 -0.01463 0.00388 0.00388 0.00000
|
||
|
75 8D-1 -0.01463 -0.04124 -0.00388 0.00000 0.00388
|
||
|
76 8D+2 0.00000 -0.03557 -0.04065 -0.02032 0.02032
|
||
|
77 8D-2 -0.04124 -0.01463 0.00000 -0.00388 -0.00388
|
||
|
78 9D 0 -0.03526 0.01763 0.00000 0.00981 0.00981
|
||
|
79 9D+1 -0.14042 -0.14042 0.05986 0.05986 0.00000
|
||
|
80 9D-1 -0.14042 -0.17529 -0.05986 0.00000 0.05986
|
||
|
81 9D+2 0.00000 -0.03054 0.01133 0.00567 -0.00567
|
||
|
82 9D-2 -0.17529 -0.14042 0.00000 -0.05986 -0.05986
|
||
|
83 10F 0 0.29816 -0.26892 0.00000 0.31487 0.31487
|
||
|
84 10F+1 0.16082 -0.18259 -0.34204 0.05200 0.04360
|
||
|
85 10F-1 0.16082 0.16854 0.34204 0.04360 0.05200
|
||
|
86 10F+2 0.00000 -0.00489 0.06578 -0.18875 0.18875
|
||
|
87 10F-2 0.11632 0.11632 0.00000 0.00000 0.00000
|
||
|
88 10F+3 -0.21559 0.23572 0.13335 0.04028 -0.36452
|
||
|
89 10F-3 0.21559 0.20961 0.13335 0.36452 -0.04028
|
||
|
90 3 H 1S -0.00967 0.00967 0.00000 0.00000 0.00000
|
||
|
91 2S 0.20152 -0.20152 0.00000 0.00000 0.00000
|
||
|
92 3S -1.67656 1.67656 0.00000 0.00000 0.00000
|
||
|
93 4S -0.23208 0.23208 0.00000 0.00000 0.00000
|
||
|
94 5PX -0.03151 0.04763 0.00175 0.00000 0.00175
|
||
|
95 5PY -0.03151 0.03151 -0.00175 0.00175 0.00000
|
||
|
96 5PZ 0.04763 -0.03151 0.00000 0.00175 0.00175
|
||
|
97 6PX -0.02445 0.03115 0.04425 0.00000 0.04425
|
||
|
98 6PY -0.02445 0.02445 -0.04425 0.04425 0.00000
|
||
|
99 6PZ 0.03115 -0.02445 0.00000 0.04425 0.04425
|
||
|
100 7PX -0.53695 0.50819 0.08262 0.00000 0.08262
|
||
|
101 7PY -0.53695 0.53695 -0.08262 0.08262 0.00000
|
||
|
102 7PZ 0.50819 -0.53695 0.00000 0.08262 0.08262
|
||
|
103 8D 0 -0.04107 -0.02053 0.00000 0.03520 0.03520
|
||
|
104 8D+1 0.01463 -0.01463 -0.00388 0.00388 0.00000
|
||
|
105 8D-1 0.01463 -0.04124 0.00388 0.00000 0.00388
|
||
|
106 8D+2 0.00000 0.03557 -0.04065 0.02032 -0.02032
|
||
|
107 8D-2 -0.04124 0.01463 0.00000 0.00388 0.00388
|
||
|
108 9D 0 -0.03526 -0.01763 0.00000 -0.00981 -0.00981
|
||
|
109 9D+1 0.14042 -0.14042 -0.05986 0.05986 0.00000
|
||
|
110 9D-1 0.14042 -0.17529 0.05986 0.00000 0.05986
|
||
|
111 9D+2 0.00000 0.03054 0.01133 -0.00567 0.00567
|
||
|
112 9D-2 -0.17529 0.14042 0.00000 0.05986 0.05986
|
||
|
113 10F 0 0.29816 0.26892 0.00000 -0.31487 -0.31487
|
||
|
114 10F+1 -0.16082 -0.18259 0.34204 0.05200 0.04360
|
||
|
115 10F-1 -0.16082 0.16854 -0.34204 0.04360 0.05200
|
||
|
116 10F+2 0.00000 0.00489 0.06578 0.18875 -0.18875
|
||
|
117 10F-2 0.11632 -0.11632 0.00000 0.00000 0.00000
|
||
|
118 10F+3 0.21559 0.23572 -0.13335 0.04028 -0.36452
|
||
|
119 10F-3 -0.21559 0.20961 -0.13335 0.36452 -0.04028
|
||
|
120 4 H 1S 0.00967 0.00967 0.00000 0.00000 0.00000
|
||
|
121 2S -0.20152 -0.20152 0.00000 0.00000 0.00000
|
||
|
122 3S 1.67656 1.67656 0.00000 0.00000 0.00000
|
||
|
123 4S 0.23208 0.23208 0.00000 0.00000 0.00000
|
||
|
124 5PX 0.03151 0.04763 -0.00175 0.00000 -0.00175
|
||
|
125 5PY -0.03151 -0.03151 -0.00175 -0.00175 0.00000
|
||
|
126 5PZ 0.04763 0.03151 0.00000 -0.00175 0.00175
|
||
|
127 6PX 0.02445 0.03115 -0.04425 0.00000 -0.04425
|
||
|
128 6PY -0.02445 -0.02445 -0.04425 -0.04425 0.00000
|
||
|
129 6PZ 0.03115 0.02445 0.00000 -0.04425 0.04425
|
||
|
130 7PX 0.53695 0.50819 -0.08262 0.00000 -0.08262
|
||
|
131 7PY -0.53695 -0.53695 -0.08262 -0.08262 0.00000
|
||
|
132 7PZ 0.50819 0.53695 0.00000 -0.08262 0.08262
|
||
|
133 8D 0 0.04107 -0.02053 0.00000 0.03520 -0.03520
|
||
|
134 8D+1 0.01463 0.01463 -0.00388 -0.00388 0.00000
|
||
|
135 8D-1 -0.01463 -0.04124 -0.00388 0.00000 -0.00388
|
||
|
136 8D+2 0.00000 0.03557 0.04065 0.02032 0.02032
|
||
|
137 8D-2 -0.04124 -0.01463 0.00000 -0.00388 0.00388
|
||
|
138 9D 0 0.03526 -0.01763 0.00000 -0.00981 0.00981
|
||
|
139 9D+1 0.14042 0.14042 -0.05986 -0.05986 0.00000
|
||
|
140 9D-1 -0.14042 -0.17529 -0.05986 0.00000 -0.05986
|
||
|
141 9D+2 0.00000 0.03054 -0.01133 -0.00567 -0.00567
|
||
|
142 9D-2 -0.17529 -0.14042 0.00000 -0.05986 0.05986
|
||
|
143 10F 0 0.29816 -0.26892 0.00000 0.31487 -0.31487
|
||
|
144 10F+1 0.16082 -0.18259 -0.34204 0.05200 -0.04360
|
||
|
145 10F-1 -0.16082 -0.16854 -0.34204 -0.04360 0.05200
|
||
|
146 10F+2 0.00000 -0.00489 0.06578 -0.18875 -0.18875
|
||
|
147 10F-2 -0.11632 -0.11632 0.00000 0.00000 0.00000
|
||
|
148 10F+3 -0.21559 0.23572 0.13335 0.04028 0.36452
|
||
|
149 10F-3 -0.21559 -0.20961 -0.13335 -0.36452 -0.04028
|
||
|
150 5 H 1S 0.00967 -0.00967 0.00000 0.00000 0.00000
|
||
|
151 2S -0.20152 0.20152 0.00000 0.00000 0.00000
|
||
|
152 3S 1.67656 -1.67656 0.00000 0.00000 0.00000
|
||
|
153 4S 0.23208 -0.23208 0.00000 0.00000 0.00000
|
||
|
154 5PX -0.03151 0.04763 0.00175 0.00000 -0.00175
|
||
|
155 5PY 0.03151 -0.03151 0.00175 -0.00175 0.00000
|
||
|
156 5PZ 0.04763 -0.03151 0.00000 0.00175 -0.00175
|
||
|
157 6PX -0.02445 0.03115 0.04425 0.00000 -0.04425
|
||
|
158 6PY 0.02445 -0.02445 0.04425 -0.04425 0.00000
|
||
|
159 6PZ 0.03115 -0.02445 0.00000 0.04425 -0.04425
|
||
|
160 7PX -0.53695 0.50819 0.08262 0.00000 -0.08262
|
||
|
161 7PY 0.53695 -0.53695 0.08262 -0.08262 0.00000
|
||
|
162 7PZ 0.50819 -0.53695 0.00000 0.08262 -0.08262
|
||
|
163 8D 0 0.04107 0.02053 0.00000 -0.03520 0.03520
|
||
|
164 8D+1 -0.01463 0.01463 0.00388 -0.00388 0.00000
|
||
|
165 8D-1 0.01463 -0.04124 0.00388 0.00000 -0.00388
|
||
|
166 8D+2 0.00000 -0.03557 0.04065 -0.02032 -0.02032
|
||
|
167 8D-2 -0.04124 0.01463 0.00000 0.00388 -0.00388
|
||
|
168 9D 0 0.03526 0.01763 0.00000 0.00981 -0.00981
|
||
|
169 9D+1 -0.14042 0.14042 0.05986 -0.05986 0.00000
|
||
|
170 9D-1 0.14042 -0.17529 0.05986 0.00000 -0.05986
|
||
|
171 9D+2 0.00000 -0.03054 -0.01133 0.00567 0.00567
|
||
|
172 9D-2 -0.17529 0.14042 0.00000 0.05986 -0.05986
|
||
|
173 10F 0 0.29816 0.26892 0.00000 -0.31487 0.31487
|
||
|
174 10F+1 -0.16082 -0.18259 0.34204 0.05200 -0.04360
|
||
|
175 10F-1 0.16082 -0.16854 0.34204 -0.04360 0.05200
|
||
|
176 10F+2 0.00000 0.00489 0.06578 0.18875 0.18875
|
||
|
177 10F-2 -0.11632 0.11632 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.21559 0.23572 -0.13335 0.04028 0.36452
|
||
|
179 10F-3 0.21559 -0.20961 0.13335 -0.36452 -0.04028
|
||
|
126 127 128 129 130
|
||
|
(E)--V (E)--V (T2)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 6.47117 6.47117 6.60897 6.60897 6.60897
|
||
|
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 0.00000 -0.34896
|
||
|
8 7PY 0.00000 0.00000 -0.34896 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 -0.34896 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.45130
|
||
|
11 8PY 0.00000 0.00000 -0.45130 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 -0.45130 0.00000
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.70723
|
||
|
14 9PY 0.00000 0.00000 0.70723 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.70723 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 1.76842
|
||
|
17 10PY 0.00000 0.00000 1.76842 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 1.76842 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.01332
|
||
|
20 11PY 0.00000 0.00000 -0.01332 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 -0.01332 0.00000
|
||
|
22 12D 0 -0.02293 -0.04978 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.56868 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.56868
|
||
|
25 12D+2 -0.04978 0.02293 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.56868 0.00000
|
||
|
27 13D 0 -0.13358 -0.29000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 1.59221 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 1.59221
|
||
|
30 13D+2 -0.29000 0.13358 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 1.59221 0.00000
|
||
|
32 14D 0 -0.11569 -0.25116 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 -0.01864 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.01864
|
||
|
35 14D+2 -0.25116 0.11569 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 -0.01864 0.00000
|
||
|
37 15F 0 0.00000 0.00000 0.00000 -0.35748 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.21891
|
||
|
39 15F-1 0.00000 0.00000 0.21891 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 -0.28262
|
||
|
43 15F-3 0.00000 0.00000 0.28262 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 -0.56586 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.34652
|
||
|
46 16F-1 0.00000 0.00000 0.34652 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 -0.44735
|
||
|
50 16F-3 0.00000 0.00000 0.44735 0.00000 0.00000
|
||
|
51 17G 0 0.00482 0.01046 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.07940 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.07940
|
||
|
54 17G+2 -0.01621 0.00747 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 -0.22456 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.21006 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 -0.21006
|
||
|
58 17G+4 -0.00570 -0.01238 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 -0.07864 -0.07864 -0.07864
|
||
|
61 2S 0.00000 0.00000 0.19620 0.19620 0.19620
|
||
|
62 3S 0.00000 0.00000 -1.60262 -1.60262 -1.60262
|
||
|
63 4S 0.00000 0.00000 -0.13819 -0.13819 -0.13819
|
||
|
64 5PX 0.02179 -0.03081 -0.02350 -0.02350 0.08623
|
||
|
65 5PY -0.03757 -0.00346 0.08623 -0.02350 -0.02350
|
||
|
66 5PZ 0.01579 0.03427 -0.02350 0.08623 -0.02350
|
||
|
67 6PX -0.02689 0.03803 0.07391 0.07391 0.05520
|
||
|
68 6PY 0.04638 0.00428 0.05520 0.07391 0.07391
|
||
|
69 6PZ -0.01949 -0.04230 0.07391 0.05520 0.07391
|
||
|
70 7PX 0.08819 -0.12470 0.26287 0.26287 0.60837
|
||
|
71 7PY -0.15209 -0.01402 0.60837 0.26287 0.26287
|
||
|
72 7PZ 0.06390 0.13872 0.26287 0.60837 0.26287
|
||
|
73 8D 0 -0.02825 -0.06132 0.03186 -0.06372 0.03186
|
||
|
74 8D+1 -0.05775 -0.00532 0.06235 -0.01504 -0.01504
|
||
|
75 8D-1 0.03348 -0.04735 -0.01504 -0.01504 0.06235
|
||
|
76 8D+2 -0.06132 0.02825 0.05518 0.00000 -0.05518
|
||
|
77 8D-2 0.02426 0.05267 -0.01504 0.06235 -0.01504
|
||
|
78 9D 0 -0.03547 -0.07700 0.07916 -0.15831 0.07916
|
||
|
79 9D+1 -0.06437 -0.00593 0.01961 -0.14492 -0.14492
|
||
|
80 9D-1 0.03733 -0.05278 -0.14492 -0.14492 0.01961
|
||
|
81 9D+2 -0.07700 0.03547 0.13710 0.00000 -0.13710
|
||
|
82 9D-2 0.02705 0.05871 -0.14492 0.01961 -0.14492
|
||
|
83 10F 0 0.02366 0.05135 0.07209 0.09414 0.07209
|
||
|
84 10F+1 0.24645 0.21669 -0.31783 0.22954 -0.05765
|
||
|
85 10F-1 0.00452 0.32813 -0.05765 0.22954 -0.31783
|
||
|
86 10F+2 0.37492 -0.17270 -0.34618 0.00000 0.34618
|
||
|
87 10F-2 0.00000 0.00000 0.04074 0.04074 0.04074
|
||
|
88 10F+3 0.23219 0.10946 -0.15500 0.26898 0.07442
|
||
|
89 10F-3 0.06772 -0.24761 -0.07442 -0.26898 0.15500
|
||
|
90 3 H 1S 0.00000 0.00000 0.07864 -0.07864 0.07864
|
||
|
91 2S 0.00000 0.00000 -0.19620 0.19620 -0.19620
|
||
|
92 3S 0.00000 0.00000 1.60262 -1.60262 1.60262
|
||
|
93 4S 0.00000 0.00000 0.13819 -0.13819 0.13819
|
||
|
94 5PX -0.02179 0.03081 -0.02350 0.02350 0.08623
|
||
|
95 5PY 0.03757 0.00346 0.08623 0.02350 -0.02350
|
||
|
96 5PZ 0.01579 0.03427 0.02350 0.08623 0.02350
|
||
|
97 6PX 0.02689 -0.03803 0.07391 -0.07391 0.05520
|
||
|
98 6PY -0.04638 -0.00428 0.05520 -0.07391 0.07391
|
||
|
99 6PZ -0.01949 -0.04230 -0.07391 0.05520 -0.07391
|
||
|
100 7PX -0.08819 0.12470 0.26287 -0.26287 0.60837
|
||
|
101 7PY 0.15209 0.01402 0.60837 -0.26287 0.26287
|
||
|
102 7PZ 0.06390 0.13872 -0.26287 0.60837 -0.26287
|
||
|
103 8D 0 -0.02825 -0.06132 -0.03186 -0.06372 -0.03186
|
||
|
104 8D+1 0.05775 0.00532 0.06235 0.01504 -0.01504
|
||
|
105 8D-1 -0.03348 0.04735 -0.01504 0.01504 0.06235
|
||
|
106 8D+2 -0.06132 0.02825 -0.05518 0.00000 0.05518
|
||
|
107 8D-2 0.02426 0.05267 0.01504 0.06235 0.01504
|
||
|
108 9D 0 -0.03547 -0.07700 -0.07916 -0.15831 -0.07916
|
||
|
109 9D+1 0.06437 0.00593 0.01961 0.14492 -0.14492
|
||
|
110 9D-1 -0.03733 0.05278 -0.14492 0.14492 0.01961
|
||
|
111 9D+2 -0.07700 0.03547 -0.13710 0.00000 0.13710
|
||
|
112 9D-2 0.02705 0.05871 0.14492 0.01961 0.14492
|
||
|
113 10F 0 0.02366 0.05135 -0.07209 0.09414 -0.07209
|
||
|
114 10F+1 -0.24645 -0.21669 -0.31783 -0.22954 -0.05765
|
||
|
115 10F-1 -0.00452 -0.32813 -0.05765 -0.22954 -0.31783
|
||
|
116 10F+2 0.37492 -0.17270 0.34618 0.00000 -0.34618
|
||
|
117 10F-2 0.00000 0.00000 -0.04074 0.04074 -0.04074
|
||
|
118 10F+3 -0.23219 -0.10946 -0.15500 -0.26898 0.07442
|
||
|
119 10F-3 -0.06772 0.24761 -0.07442 0.26898 0.15500
|
||
|
120 4 H 1S 0.00000 0.00000 -0.07864 0.07864 0.07864
|
||
|
121 2S 0.00000 0.00000 0.19620 -0.19620 -0.19620
|
||
|
122 3S 0.00000 0.00000 -1.60262 1.60262 1.60262
|
||
|
123 4S 0.00000 0.00000 -0.13819 0.13819 0.13819
|
||
|
124 5PX -0.02179 0.03081 0.02350 -0.02350 0.08623
|
||
|
125 5PY -0.03757 -0.00346 0.08623 0.02350 0.02350
|
||
|
126 5PZ -0.01579 -0.03427 0.02350 0.08623 -0.02350
|
||
|
127 6PX 0.02689 -0.03803 -0.07391 0.07391 0.05520
|
||
|
128 6PY 0.04638 0.00428 0.05520 -0.07391 -0.07391
|
||
|
129 6PZ 0.01949 0.04230 -0.07391 0.05520 0.07391
|
||
|
130 7PX -0.08819 0.12470 -0.26287 0.26287 0.60837
|
||
|
131 7PY -0.15209 -0.01402 0.60837 -0.26287 -0.26287
|
||
|
132 7PZ -0.06390 -0.13872 -0.26287 0.60837 0.26287
|
||
|
133 8D 0 -0.02825 -0.06132 0.03186 0.06372 -0.03186
|
||
|
134 8D+1 -0.05775 -0.00532 0.06235 0.01504 0.01504
|
||
|
135 8D-1 -0.03348 0.04735 0.01504 -0.01504 0.06235
|
||
|
136 8D+2 -0.06132 0.02825 0.05518 0.00000 0.05518
|
||
|
137 8D-2 -0.02426 -0.05267 0.01504 0.06235 -0.01504
|
||
|
138 9D 0 -0.03547 -0.07700 0.07916 0.15831 -0.07916
|
||
|
139 9D+1 -0.06437 -0.00593 0.01961 0.14492 0.14492
|
||
|
140 9D-1 -0.03733 0.05278 0.14492 -0.14492 0.01961
|
||
|
141 9D+2 -0.07700 0.03547 0.13710 0.00000 0.13710
|
||
|
142 9D-2 -0.02705 -0.05871 0.14492 0.01961 -0.14492
|
||
|
143 10F 0 -0.02366 -0.05135 -0.07209 0.09414 0.07209
|
||
|
144 10F+1 -0.24645 -0.21669 0.31783 0.22954 -0.05765
|
||
|
145 10F-1 0.00452 0.32813 -0.05765 -0.22954 0.31783
|
||
|
146 10F+2 -0.37492 0.17270 0.34618 0.00000 0.34618
|
||
|
147 10F-2 0.00000 0.00000 0.04074 -0.04074 -0.04074
|
||
|
148 10F+3 -0.23219 -0.10946 0.15500 0.26898 0.07442
|
||
|
149 10F-3 0.06772 -0.24761 -0.07442 0.26898 -0.15500
|
||
|
150 5 H 1S 0.00000 0.00000 0.07864 0.07864 -0.07864
|
||
|
151 2S 0.00000 0.00000 -0.19620 -0.19620 0.19620
|
||
|
152 3S 0.00000 0.00000 1.60262 1.60262 -1.60262
|
||
|
153 4S 0.00000 0.00000 0.13819 0.13819 -0.13819
|
||
|
154 5PX 0.02179 -0.03081 0.02350 0.02350 0.08623
|
||
|
155 5PY 0.03757 0.00346 0.08623 -0.02350 0.02350
|
||
|
156 5PZ -0.01579 -0.03427 -0.02350 0.08623 0.02350
|
||
|
157 6PX -0.02689 0.03803 -0.07391 -0.07391 0.05520
|
||
|
158 6PY -0.04638 -0.00428 0.05520 0.07391 -0.07391
|
||
|
159 6PZ 0.01949 0.04230 0.07391 0.05520 -0.07391
|
||
|
160 7PX 0.08819 -0.12470 -0.26287 -0.26287 0.60837
|
||
|
161 7PY 0.15209 0.01402 0.60837 0.26287 -0.26287
|
||
|
162 7PZ -0.06390 -0.13872 0.26287 0.60837 -0.26287
|
||
|
163 8D 0 -0.02825 -0.06132 -0.03186 0.06372 0.03186
|
||
|
164 8D+1 0.05775 0.00532 0.06235 -0.01504 0.01504
|
||
|
165 8D-1 0.03348 -0.04735 0.01504 0.01504 0.06235
|
||
|
166 8D+2 -0.06132 0.02825 -0.05518 0.00000 -0.05518
|
||
|
167 8D-2 -0.02426 -0.05267 -0.01504 0.06235 0.01504
|
||
|
168 9D 0 -0.03547 -0.07700 -0.07916 0.15831 0.07916
|
||
|
169 9D+1 0.06437 0.00593 0.01961 -0.14492 0.14492
|
||
|
170 9D-1 0.03733 -0.05278 0.14492 0.14492 0.01961
|
||
|
171 9D+2 -0.07700 0.03547 -0.13710 0.00000 -0.13710
|
||
|
172 9D-2 -0.02705 -0.05871 -0.14492 0.01961 0.14492
|
||
|
173 10F 0 -0.02366 -0.05135 0.07209 0.09414 -0.07209
|
||
|
174 10F+1 0.24645 0.21669 0.31783 -0.22954 -0.05765
|
||
|
175 10F-1 -0.00452 -0.32813 -0.05765 0.22954 0.31783
|
||
|
176 10F+2 -0.37492 0.17270 -0.34618 0.00000 -0.34618
|
||
|
177 10F-2 0.00000 0.00000 -0.04074 -0.04074 0.04074
|
||
|
178 10F+3 0.23219 0.10946 0.15500 -0.26898 0.07442
|
||
|
179 10F-3 -0.06772 0.24761 -0.07442 -0.26898 -0.15500
|
||
|
131 132 133 134 135
|
||
|
(A1)--V (T2)--V (T2)--V (T2)--V (E)--V
|
||
|
Eigenvalues -- 6.65610 6.74198 6.74198 6.74198 6.97709
|
||
|
1 1 Si 1S 0.01377 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.28761 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.09413 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.68133 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 6.01162 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6S 0.78902 0.00000 0.00000 0.00000 0.00000
|
||
|
7 7PX 0.00000 0.00000 -0.67530 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 -0.67530 0.00000
|
||
|
9 7PZ 0.00000 -0.67530 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.63403 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 -0.63403 0.00000
|
||
|
12 8PZ 0.00000 -0.63403 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 2.24044 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 2.24044 0.00000
|
||
|
15 9PZ 0.00000 2.24044 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 2.74023 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 2.74023 0.00000
|
||
|
18 10PZ 0.00000 2.74023 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.31550 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.31550 0.00000
|
||
|
21 11PZ 0.00000 0.31550 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.07041
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.75877 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.75877 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.15559
|
||
|
26 12D-2 0.00000 0.75877 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.15554
|
||
|
28 13D+1 0.00000 0.00000 0.00000 1.09417 0.00000
|
||
|
29 13D-1 0.00000 0.00000 1.09417 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.34371
|
||
|
31 13D-2 0.00000 1.09417 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.01523
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.50046 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.50046 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.03365
|
||
|
36 14D-2 0.00000 0.50046 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.15973 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.09781 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.09781 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.58262 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.00000 -0.12628 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.12628 0.00000
|
||
|
44 16F 0 0.00000 -0.45801 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.28047 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.28047 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.74470 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.00000 -0.36209 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.36209 0.00000
|
||
|
51 17G 0 -0.29028 0.00000 0.00000 0.00000 0.20673
|
||
|
52 17G+1 0.00000 0.00000 0.00000 -0.18726 0.00000
|
||
|
53 17G-1 0.00000 0.00000 -0.18726 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.70771
|
||
|
55 17G-2 0.00000 0.52966 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 -0.49545 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.49545 0.00000 0.00000
|
||
|
58 17G+4 -0.24533 0.00000 0.00000 0.00000 -0.24460
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.16714 -0.14866 -0.14866 -0.14866 0.00000
|
||
|
61 2S 0.22857 0.29662 0.29662 0.29662 0.00000
|
||
|
62 3S -2.05063 -2.22028 -2.22028 -2.22028 0.00000
|
||
|
63 4S -0.19914 -0.44888 -0.44888 -0.44888 0.00000
|
||
|
64 5PX 0.03788 0.07905 0.05004 0.07905 -0.06330
|
||
|
65 5PY 0.03788 0.07905 0.07905 0.05004 0.03708
|
||
|
66 5PZ 0.03788 0.05004 0.07905 0.07905 0.02622
|
||
|
67 6PX 0.09073 0.08492 0.04555 0.08492 -0.01260
|
||
|
68 6PY 0.09073 0.08492 0.08492 0.04555 0.00738
|
||
|
69 6PZ 0.09073 0.04555 0.08492 0.08492 0.00522
|
||
|
70 7PX 0.55487 0.72606 0.50474 0.72606 -0.20029
|
||
|
71 7PY 0.55487 0.72606 0.72606 0.50474 0.11731
|
||
|
72 7PZ 0.55487 0.50474 0.72606 0.72606 0.08298
|
||
|
73 8D 0 0.00000 0.02666 -0.01333 -0.01333 -0.03378
|
||
|
74 8D+1 -0.04379 -0.05467 -0.05467 -0.04434 -0.03702
|
||
|
75 8D-1 -0.04379 -0.05467 -0.04434 -0.05467 0.06320
|
||
|
76 8D+2 0.00000 0.00000 0.02308 -0.02308 0.07466
|
||
|
77 8D-2 -0.04379 -0.04434 -0.05467 -0.05467 -0.02618
|
||
|
78 9D 0 0.00000 0.11421 -0.05711 -0.05711 -0.09563
|
||
|
79 9D+1 -0.17901 -0.21290 -0.21290 -0.27197 -0.01245
|
||
|
80 9D-1 -0.17901 -0.21290 -0.27197 -0.21290 0.02126
|
||
|
81 9D+2 0.00000 0.00000 0.09891 -0.09891 0.21131
|
||
|
82 9D-2 -0.17901 -0.27197 -0.21290 -0.21290 -0.00881
|
||
|
83 10F 0 -0.14859 -0.38350 -0.12265 -0.12265 0.18250
|
||
|
84 10F+1 0.09099 0.10291 0.23485 0.04731 0.27386
|
||
|
85 10F-1 0.09099 0.10291 0.04731 0.23485 -0.19188
|
||
|
86 10F+2 0.00000 0.00000 0.03516 -0.03516 0.04806
|
||
|
87 10F-2 0.45548 0.29886 0.29886 0.29886 0.00000
|
||
|
88 10F+3 -0.11747 -0.07543 -0.30319 -0.11850 -0.34506
|
||
|
89 10F-3 0.11747 0.07543 0.11850 0.30319 -0.17772
|
||
|
90 3 H 1S -0.16714 -0.14866 0.14866 0.14866 0.00000
|
||
|
91 2S 0.22857 0.29662 -0.29662 -0.29662 0.00000
|
||
|
92 3S -2.05063 -2.22028 2.22028 2.22028 0.00000
|
||
|
93 4S -0.19914 -0.44888 0.44888 0.44888 0.00000
|
||
|
94 5PX -0.03788 -0.07905 0.05004 0.07905 0.06330
|
||
|
95 5PY -0.03788 -0.07905 0.07905 0.05004 -0.03708
|
||
|
96 5PZ 0.03788 0.05004 -0.07905 -0.07905 0.02622
|
||
|
97 6PX -0.09073 -0.08492 0.04555 0.08492 0.01260
|
||
|
98 6PY -0.09073 -0.08492 0.08492 0.04555 -0.00738
|
||
|
99 6PZ 0.09073 0.04555 -0.08492 -0.08492 0.00522
|
||
|
100 7PX -0.55487 -0.72606 0.50474 0.72606 0.20029
|
||
|
101 7PY -0.55487 -0.72606 0.72606 0.50474 -0.11731
|
||
|
102 7PZ 0.55487 0.50474 -0.72606 -0.72606 0.08298
|
||
|
103 8D 0 0.00000 0.02666 0.01333 0.01333 -0.03378
|
||
|
104 8D+1 0.04379 0.05467 -0.05467 -0.04434 0.03702
|
||
|
105 8D-1 0.04379 0.05467 -0.04434 -0.05467 -0.06320
|
||
|
106 8D+2 0.00000 0.00000 -0.02308 0.02308 0.07466
|
||
|
107 8D-2 -0.04379 -0.04434 0.05467 0.05467 -0.02618
|
||
|
108 9D 0 0.00000 0.11421 0.05711 0.05711 -0.09563
|
||
|
109 9D+1 0.17901 0.21290 -0.21290 -0.27197 0.01245
|
||
|
110 9D-1 0.17901 0.21290 -0.27197 -0.21290 -0.02126
|
||
|
111 9D+2 0.00000 0.00000 -0.09891 0.09891 0.21131
|
||
|
112 9D-2 -0.17901 -0.27197 0.21290 0.21290 -0.00881
|
||
|
113 10F 0 -0.14859 -0.38350 0.12265 0.12265 0.18250
|
||
|
114 10F+1 -0.09099 -0.10291 0.23485 0.04731 -0.27386
|
||
|
115 10F-1 -0.09099 -0.10291 0.04731 0.23485 0.19188
|
||
|
116 10F+2 0.00000 0.00000 -0.03516 0.03516 0.04806
|
||
|
117 10F-2 0.45548 0.29886 -0.29886 -0.29886 0.00000
|
||
|
118 10F+3 0.11747 0.07543 -0.30319 -0.11850 0.34506
|
||
|
119 10F-3 -0.11747 -0.07543 0.11850 0.30319 0.17772
|
||
|
120 4 H 1S -0.16714 0.14866 0.14866 -0.14866 0.00000
|
||
|
121 2S 0.22857 -0.29662 -0.29662 0.29662 0.00000
|
||
|
122 3S -2.05063 2.22028 2.22028 -2.22028 0.00000
|
||
|
123 4S -0.19914 0.44888 0.44888 -0.44888 0.00000
|
||
|
124 5PX -0.03788 0.07905 0.05004 -0.07905 0.06330
|
||
|
125 5PY 0.03788 -0.07905 -0.07905 0.05004 0.03708
|
||
|
126 5PZ -0.03788 0.05004 0.07905 -0.07905 -0.02622
|
||
|
127 6PX -0.09073 0.08492 0.04555 -0.08492 0.01260
|
||
|
128 6PY 0.09073 -0.08492 -0.08492 0.04555 0.00738
|
||
|
129 6PZ -0.09073 0.04555 0.08492 -0.08492 -0.00522
|
||
|
130 7PX -0.55487 0.72606 0.50474 -0.72606 0.20029
|
||
|
131 7PY 0.55487 -0.72606 -0.72606 0.50474 0.11731
|
||
|
132 7PZ -0.55487 0.50474 0.72606 -0.72606 -0.08298
|
||
|
133 8D 0 0.00000 -0.02666 0.01333 -0.01333 -0.03378
|
||
|
134 8D+1 -0.04379 0.05467 0.05467 -0.04434 -0.03702
|
||
|
135 8D-1 0.04379 -0.05467 -0.04434 0.05467 -0.06320
|
||
|
136 8D+2 0.00000 0.00000 -0.02308 -0.02308 0.07466
|
||
|
137 8D-2 0.04379 -0.04434 -0.05467 0.05467 0.02618
|
||
|
138 9D 0 0.00000 -0.11421 0.05711 -0.05711 -0.09563
|
||
|
139 9D+1 -0.17901 0.21290 0.21290 -0.27197 -0.01245
|
||
|
140 9D-1 0.17901 -0.21290 -0.27197 0.21290 -0.02126
|
||
|
141 9D+2 0.00000 0.00000 -0.09891 -0.09891 0.21131
|
||
|
142 9D-2 0.17901 -0.27197 -0.21290 0.21290 0.00881
|
||
|
143 10F 0 0.14859 -0.38350 -0.12265 0.12265 -0.18250
|
||
|
144 10F+1 -0.09099 0.10291 0.23485 -0.04731 -0.27386
|
||
|
145 10F-1 0.09099 -0.10291 -0.04731 0.23485 -0.19188
|
||
|
146 10F+2 0.00000 0.00000 0.03516 0.03516 -0.04806
|
||
|
147 10F-2 0.45548 -0.29886 -0.29886 0.29886 0.00000
|
||
|
148 10F+3 0.11747 -0.07543 -0.30319 0.11850 0.34506
|
||
|
149 10F-3 0.11747 -0.07543 -0.11850 0.30319 -0.17772
|
||
|
150 5 H 1S -0.16714 0.14866 -0.14866 0.14866 0.00000
|
||
|
151 2S 0.22857 -0.29662 0.29662 -0.29662 0.00000
|
||
|
152 3S -2.05063 2.22028 -2.22028 2.22028 0.00000
|
||
|
153 4S -0.19914 0.44888 -0.44888 0.44888 0.00000
|
||
|
154 5PX 0.03788 -0.07905 0.05004 -0.07905 -0.06330
|
||
|
155 5PY -0.03788 0.07905 -0.07905 0.05004 -0.03708
|
||
|
156 5PZ -0.03788 0.05004 -0.07905 0.07905 -0.02622
|
||
|
157 6PX 0.09073 -0.08492 0.04555 -0.08492 -0.01260
|
||
|
158 6PY -0.09073 0.08492 -0.08492 0.04555 -0.00738
|
||
|
159 6PZ -0.09073 0.04555 -0.08492 0.08492 -0.00522
|
||
|
160 7PX 0.55487 -0.72606 0.50474 -0.72606 -0.20029
|
||
|
161 7PY -0.55487 0.72606 -0.72606 0.50474 -0.11731
|
||
|
162 7PZ -0.55487 0.50474 -0.72606 0.72606 -0.08298
|
||
|
163 8D 0 0.00000 -0.02666 -0.01333 0.01333 -0.03378
|
||
|
164 8D+1 0.04379 -0.05467 0.05467 -0.04434 0.03702
|
||
|
165 8D-1 -0.04379 0.05467 -0.04434 0.05467 0.06320
|
||
|
166 8D+2 0.00000 0.00000 0.02308 0.02308 0.07466
|
||
|
167 8D-2 0.04379 -0.04434 0.05467 -0.05467 0.02618
|
||
|
168 9D 0 0.00000 -0.11421 -0.05711 0.05711 -0.09563
|
||
|
169 9D+1 0.17901 -0.21290 0.21290 -0.27197 0.01245
|
||
|
170 9D-1 -0.17901 0.21290 -0.27197 0.21290 0.02126
|
||
|
171 9D+2 0.00000 0.00000 0.09891 0.09891 0.21131
|
||
|
172 9D-2 0.17901 -0.27197 0.21290 -0.21290 0.00881
|
||
|
173 10F 0 0.14859 -0.38350 0.12265 -0.12265 -0.18250
|
||
|
174 10F+1 0.09099 -0.10291 0.23485 -0.04731 0.27386
|
||
|
175 10F-1 -0.09099 0.10291 -0.04731 0.23485 0.19188
|
||
|
176 10F+2 0.00000 0.00000 -0.03516 -0.03516 -0.04806
|
||
|
177 10F-2 0.45548 -0.29886 0.29886 -0.29886 0.00000
|
||
|
178 10F+3 -0.11747 0.07543 -0.30319 0.11850 -0.34506
|
||
|
179 10F-3 -0.11747 0.07543 -0.11850 0.30319 0.17772
|
||
|
136 137 138 139 140
|
||
|
(E)--V (T1)--V (T1)--V (T1)--V (T2)--V
|
||
|
Eigenvalues -- 6.97709 7.09108 7.09108 7.09108 7.62562
|
||
|
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 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -1.33553
|
||
|
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 -1.56484
|
||
|
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 2.58220
|
||
|
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 4.64290
|
||
|
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 0.33211
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.15559 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 1.42934
|
||
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.07041 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.34371 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 2.55520
|
||
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.15554 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.03365 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.38067
|
||
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.01523 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 0.23039 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.23039 0.45470
|
||
|
40 15F+2 0.00000 0.00000 0.29143 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 0.00000 0.17846 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 -0.17846 0.58701
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.70532 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.70532 0.06952
|
||
|
47 16F+2 0.00000 0.00000 0.89216 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.00000 0.54634 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 -0.54634 0.08975
|
||
|
51 17G 0 -0.45683 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.57129 -0.09140
|
||
|
53 17G-1 0.00000 0.57129 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.32026 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 -0.21593 -0.24181
|
||
|
57 17G-3 0.00000 0.21593 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.54052 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.61074 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.64127
|
||
|
61 2S 0.00000 0.00000 0.00000 0.00000 1.04929
|
||
|
62 3S 0.00000 0.00000 0.00000 0.00000 -3.92717
|
||
|
63 4S 0.00000 0.00000 0.00000 0.00000 -0.42420
|
||
|
64 5PX 0.00626 0.00000 -0.22514 0.22514 0.00947
|
||
|
65 5PY 0.05169 0.22514 0.22514 0.00000 -0.16710
|
||
|
66 5PZ -0.05795 -0.22514 0.00000 -0.22514 0.00947
|
||
|
67 6PX 0.00125 0.00000 0.07935 -0.07935 0.09785
|
||
|
68 6PY 0.01029 -0.07935 -0.07935 0.00000 0.25779
|
||
|
69 6PZ -0.01153 0.07935 0.00000 0.07935 0.09785
|
||
|
70 7PX 0.01982 0.00000 -0.32783 0.32783 0.84826
|
||
|
71 7PY 0.16354 0.32783 0.32783 0.00000 0.73463
|
||
|
72 7PZ -0.18336 -0.32783 0.00000 -0.32783 0.84826
|
||
|
73 8D 0 0.07466 0.07393 0.00000 0.07393 -0.02054
|
||
|
74 8D+1 -0.05160 0.04615 0.04615 0.00000 -0.11760
|
||
|
75 8D-1 -0.00625 0.00000 -0.04615 0.04615 -0.00503
|
||
|
76 8D+2 0.03378 0.04268 0.08537 -0.04268 -0.03558
|
||
|
77 8D-2 0.05786 -0.04615 0.00000 -0.04615 -0.00503
|
||
|
78 9D 0 0.21131 0.23786 0.00000 0.23786 -0.02070
|
||
|
79 9D+1 -0.01736 0.17223 0.17223 0.00000 -0.14218
|
||
|
80 9D-1 -0.00210 0.00000 -0.17223 0.17223 -0.11684
|
||
|
81 9D+2 0.09563 0.13733 0.27466 -0.13733 -0.03586
|
||
|
82 9D-2 0.01946 -0.17223 0.00000 -0.17223 -0.11684
|
||
|
83 10F 0 -0.40328 -0.09731 0.00000 -0.09731 0.06323
|
||
|
84 10F+1 0.01481 -0.27863 -0.12728 -0.24647 0.01098
|
||
|
85 10F-1 -0.19595 -0.24647 0.12728 -0.27863 -0.03354
|
||
|
86 10F+2 0.02175 -0.23638 -0.35244 0.23638 0.06287
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 -0.11302
|
||
|
88 10F+3 0.06661 -0.21582 -0.22168 -0.06782 0.08849
|
||
|
89 10F-3 -0.30319 0.06782 -0.22168 0.21582 -0.04331
|
||
|
90 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.64127
|
||
|
91 2S 0.00000 0.00000 0.00000 0.00000 -1.04929
|
||
|
92 3S 0.00000 0.00000 0.00000 0.00000 3.92717
|
||
|
93 4S 0.00000 0.00000 0.00000 0.00000 0.42420
|
||
|
94 5PX -0.00626 0.00000 0.22514 0.22514 0.00947
|
||
|
95 5PY -0.05169 0.22514 -0.22514 0.00000 -0.16710
|
||
|
96 5PZ -0.05795 0.22514 0.00000 0.22514 -0.00947
|
||
|
97 6PX -0.00125 0.00000 -0.07935 -0.07935 0.09785
|
||
|
98 6PY -0.01029 -0.07935 0.07935 0.00000 0.25779
|
||
|
99 6PZ -0.01153 -0.07935 0.00000 -0.07935 -0.09785
|
||
|
100 7PX -0.01982 0.00000 0.32783 0.32783 0.84826
|
||
|
101 7PY -0.16354 0.32783 -0.32783 0.00000 0.73463
|
||
|
102 7PZ -0.18336 0.32783 0.00000 0.32783 -0.84826
|
||
|
103 8D 0 0.07466 -0.07393 0.00000 -0.07393 0.02054
|
||
|
104 8D+1 0.05160 0.04615 -0.04615 0.00000 -0.11760
|
||
|
105 8D-1 0.00625 0.00000 0.04615 0.04615 -0.00503
|
||
|
106 8D+2 0.03378 -0.04268 0.08537 0.04268 0.03558
|
||
|
107 8D-2 0.05786 0.04615 0.00000 0.04615 0.00503
|
||
|
108 9D 0 0.21131 -0.23786 0.00000 -0.23786 0.02070
|
||
|
109 9D+1 0.01736 0.17223 -0.17223 0.00000 -0.14218
|
||
|
110 9D-1 0.00210 0.00000 0.17223 0.17223 -0.11684
|
||
|
111 9D+2 0.09563 -0.13733 0.27466 0.13733 0.03586
|
||
|
112 9D-2 0.01946 0.17223 0.00000 0.17223 0.11684
|
||
|
113 10F 0 -0.40328 0.09731 0.00000 0.09731 -0.06323
|
||
|
114 10F+1 -0.01481 -0.27863 0.12728 -0.24647 0.01098
|
||
|
115 10F-1 0.19595 -0.24647 -0.12728 -0.27863 -0.03354
|
||
|
116 10F+2 0.02175 0.23638 -0.35244 -0.23638 -0.06287
|
||
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.11302
|
||
|
118 10F+3 -0.06661 -0.21582 0.22168 -0.06782 0.08849
|
||
|
119 10F-3 0.30319 0.06782 0.22168 0.21582 -0.04331
|
||
|
120 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.64127
|
||
|
121 2S 0.00000 0.00000 0.00000 0.00000 1.04929
|
||
|
122 3S 0.00000 0.00000 0.00000 0.00000 -3.92717
|
||
|
123 4S 0.00000 0.00000 0.00000 0.00000 -0.42420
|
||
|
124 5PX -0.00626 0.00000 -0.22514 -0.22514 -0.00947
|
||
|
125 5PY 0.05169 -0.22514 -0.22514 0.00000 -0.16710
|
||
|
126 5PZ 0.05795 -0.22514 0.00000 0.22514 -0.00947
|
||
|
127 6PX -0.00125 0.00000 0.07935 0.07935 -0.09785
|
||
|
128 6PY 0.01029 0.07935 0.07935 0.00000 0.25779
|
||
|
129 6PZ 0.01153 0.07935 0.00000 -0.07935 -0.09785
|
||
|
130 7PX -0.01982 0.00000 -0.32783 -0.32783 -0.84826
|
||
|
131 7PY 0.16354 -0.32783 -0.32783 0.00000 0.73463
|
||
|
132 7PZ 0.18336 -0.32783 0.00000 0.32783 -0.84826
|
||
|
133 8D 0 0.07466 -0.07393 0.00000 0.07393 -0.02054
|
||
|
134 8D+1 -0.05160 -0.04615 -0.04615 0.00000 -0.11760
|
||
|
135 8D-1 0.00625 0.00000 -0.04615 -0.04615 0.00503
|
||
|
136 8D+2 0.03378 -0.04268 -0.08537 -0.04268 -0.03558
|
||
|
137 8D-2 -0.05786 -0.04615 0.00000 0.04615 0.00503
|
||
|
138 9D 0 0.21131 -0.23786 0.00000 0.23786 -0.02070
|
||
|
139 9D+1 -0.01736 -0.17223 -0.17223 0.00000 -0.14218
|
||
|
140 9D-1 0.00210 0.00000 -0.17223 -0.17223 0.11684
|
||
|
141 9D+2 0.09563 -0.13733 -0.27466 -0.13733 -0.03586
|
||
|
142 9D-2 -0.01946 -0.17223 0.00000 0.17223 0.11684
|
||
|
143 10F 0 0.40328 -0.09731 0.00000 0.09731 -0.06323
|
||
|
144 10F+1 -0.01481 -0.27863 -0.12728 0.24647 -0.01098
|
||
|
145 10F-1 -0.19595 0.24647 -0.12728 -0.27863 -0.03354
|
||
|
146 10F+2 -0.02175 -0.23638 -0.35244 -0.23638 -0.06287
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 -0.11302
|
||
|
148 10F+3 -0.06661 -0.21582 -0.22168 0.06782 -0.08849
|
||
|
149 10F-3 -0.30319 -0.06782 0.22168 0.21582 -0.04331
|
||
|
150 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.64127
|
||
|
151 2S 0.00000 0.00000 0.00000 0.00000 -1.04929
|
||
|
152 3S 0.00000 0.00000 0.00000 0.00000 3.92717
|
||
|
153 4S 0.00000 0.00000 0.00000 0.00000 0.42420
|
||
|
154 5PX 0.00626 0.00000 0.22514 -0.22514 -0.00947
|
||
|
155 5PY -0.05169 -0.22514 0.22514 0.00000 -0.16710
|
||
|
156 5PZ 0.05795 0.22514 0.00000 -0.22514 0.00947
|
||
|
157 6PX 0.00125 0.00000 -0.07935 0.07935 -0.09785
|
||
|
158 6PY -0.01029 0.07935 -0.07935 0.00000 0.25779
|
||
|
159 6PZ 0.01153 -0.07935 0.00000 0.07935 0.09785
|
||
|
160 7PX 0.01982 0.00000 0.32783 -0.32783 -0.84826
|
||
|
161 7PY -0.16354 -0.32783 0.32783 0.00000 0.73463
|
||
|
162 7PZ 0.18336 0.32783 0.00000 -0.32783 0.84826
|
||
|
163 8D 0 0.07466 0.07393 0.00000 -0.07393 0.02054
|
||
|
164 8D+1 0.05160 -0.04615 0.04615 0.00000 -0.11760
|
||
|
165 8D-1 -0.00625 0.00000 0.04615 -0.04615 0.00503
|
||
|
166 8D+2 0.03378 0.04268 -0.08537 0.04268 0.03558
|
||
|
167 8D-2 -0.05786 0.04615 0.00000 -0.04615 -0.00503
|
||
|
168 9D 0 0.21131 0.23786 0.00000 -0.23786 0.02070
|
||
|
169 9D+1 0.01736 -0.17223 0.17223 0.00000 -0.14218
|
||
|
170 9D-1 -0.00210 0.00000 0.17223 -0.17223 0.11684
|
||
|
171 9D+2 0.09563 0.13733 -0.27466 0.13733 0.03586
|
||
|
172 9D-2 -0.01946 0.17223 0.00000 -0.17223 -0.11684
|
||
|
173 10F 0 0.40328 0.09731 0.00000 -0.09731 0.06323
|
||
|
174 10F+1 0.01481 -0.27863 0.12728 0.24647 -0.01098
|
||
|
175 10F-1 0.19595 0.24647 0.12728 -0.27863 -0.03354
|
||
|
176 10F+2 -0.02175 0.23638 -0.35244 0.23638 0.06287
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.11302
|
||
|
178 10F+3 0.06661 -0.21582 0.22168 0.06782 -0.08849
|
||
|
179 10F-3 0.30319 -0.06782 -0.22168 0.21582 -0.04331
|
||
|
141 142 143 144 145
|
||
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
||
|
Eigenvalues -- 7.62562 7.62562 7.89872 8.02519 8.02519
|
||
|
1 1 Si 1S 0.00000 0.00000 0.05613 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.67368 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.87909 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.50438 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 3.50242 0.00000 0.00000
|
||
|
6 6S 0.00000 0.00000 0.32484 0.00000 0.00000
|
||
|
7 7PX 0.00000 -1.33553 0.00000 0.00000 -0.91769
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ -1.33553 0.00000 0.00000 -0.91769 0.00000
|
||
|
10 8PX 0.00000 -1.56484 0.00000 0.00000 -1.10392
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ -1.56484 0.00000 0.00000 -1.10392 0.00000
|
||
|
13 9PX 0.00000 2.58220 0.00000 0.00000 1.66327
|
||
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 2.58220 0.00000 0.00000 1.66327 0.00000
|
||
|
16 10PX 0.00000 4.64290 0.00000 0.00000 1.86224
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 4.64290 0.00000 0.00000 1.86224 0.00000
|
||
|
19 11PX 0.00000 0.33211 0.00000 0.00000 0.26205
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.33211 0.00000 0.00000 0.26205 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 1.42934 0.00000 0.00000 0.21584
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 1.42934 0.00000 0.00000 0.21584 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 2.55520 0.00000 0.00000 1.42334
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 2.55520 0.00000 0.00000 1.42334 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 -0.38067 0.00000 0.00000 -0.28316
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 -0.38067 0.00000 0.00000 -0.28316 0.00000
|
||
|
37 15F 0 -0.74252 0.00000 0.00000 -0.18401 0.00000
|
||
|
38 15F+1 0.00000 0.45470 0.00000 0.00000 0.11269
|
||
|
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 0.15211 0.00000 0.00000
|
||
|
42 15F+3 0.00000 -0.58701 0.00000 0.00000 -0.14548
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 -0.11353 0.00000 0.00000 -0.24431 0.00000
|
||
|
45 16F+1 0.00000 0.06952 0.00000 0.00000 0.14961
|
||
|
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 -0.14555 0.00000 0.00000
|
||
|
49 16F+3 0.00000 -0.08975 0.00000 0.00000 -0.19314
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.20475 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 17G-1 0.00000 -0.09140 0.00000 0.00000 -0.07775
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.25851 0.00000 0.00000 0.21990 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.24181 0.00000 0.00000 0.20570
|
||
|
58 17G+4 0.00000 0.00000 0.17304 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S -0.64127 -0.64127 -0.71647 0.26670 0.26670
|
||
|
61 2S 1.04929 1.04929 1.29045 -0.39280 -0.39280
|
||
|
62 3S -3.92717 -3.92717 -1.79229 -1.05039 -1.05039
|
||
|
63 4S -0.42420 -0.42420 0.06141 -0.47019 -0.47019
|
||
|
64 5PX 0.00947 -0.16710 -0.11296 0.48734 -0.10615
|
||
|
65 5PY 0.00947 0.00947 -0.11296 0.48734 0.48734
|
||
|
66 5PZ -0.16710 0.00947 -0.11296 -0.10615 0.48734
|
||
|
67 6PX 0.09785 0.25779 0.02454 -0.38402 0.20133
|
||
|
68 6PY 0.09785 0.09785 0.02454 -0.38402 -0.38402
|
||
|
69 6PZ 0.25779 0.09785 0.02454 0.20133 -0.38402
|
||
|
70 7PX 0.84826 0.73463 0.34206 0.61091 0.27290
|
||
|
71 7PY 0.84826 0.84826 0.34206 0.61091 0.61091
|
||
|
72 7PZ 0.73463 0.84826 0.34206 0.27290 0.61091
|
||
|
73 8D 0 0.04108 -0.02054 0.00000 0.03607 -0.01804
|
||
|
74 8D+1 -0.00503 -0.00503 -0.13093 0.05735 0.05735
|
||
|
75 8D-1 -0.00503 -0.11760 -0.13093 0.05735 0.08000
|
||
|
76 8D+2 0.00000 0.03558 0.00000 0.00000 0.03124
|
||
|
77 8D-2 -0.11760 -0.00503 -0.13093 0.08000 0.05735
|
||
|
78 9D 0 0.04141 -0.02070 0.00000 0.01671 -0.00836
|
||
|
79 9D+1 -0.11684 -0.11684 0.03190 -0.09565 -0.09565
|
||
|
80 9D-1 -0.11684 -0.14218 0.03190 -0.09565 -0.12764
|
||
|
81 9D+2 0.00000 0.03586 0.00000 0.00000 0.01447
|
||
|
82 9D-2 -0.14218 -0.11684 0.03190 -0.12764 -0.09565
|
||
|
83 10F 0 0.05478 0.06323 0.02610 0.01166 0.04491
|
||
|
84 10F+1 -0.08842 -0.03354 -0.01598 -0.03516 -0.00714
|
||
|
85 10F-1 -0.08842 0.01098 -0.01598 -0.03516 -0.01984
|
||
|
86 10F+2 0.00000 -0.06287 0.00000 0.00000 -0.00969
|
||
|
87 10F-2 -0.11302 -0.11302 -0.11634 -0.06831 -0.06831
|
||
|
88 10F+3 0.01149 0.04331 0.02063 0.02957 0.00922
|
||
|
89 10F-3 -0.01149 -0.08849 -0.02063 -0.02957 -0.04144
|
||
|
90 3 H 1S -0.64127 0.64127 -0.71647 0.26670 -0.26670
|
||
|
91 2S 1.04929 -1.04929 1.29045 -0.39280 0.39280
|
||
|
92 3S -3.92717 3.92717 -1.79229 -1.05039 1.05039
|
||
|
93 4S -0.42420 0.42420 0.06141 -0.47019 0.47019
|
||
|
94 5PX -0.00947 -0.16710 0.11296 -0.48734 -0.10615
|
||
|
95 5PY -0.00947 0.00947 0.11296 -0.48734 0.48734
|
||
|
96 5PZ -0.16710 -0.00947 -0.11296 -0.10615 -0.48734
|
||
|
97 6PX -0.09785 0.25779 -0.02454 0.38402 0.20133
|
||
|
98 6PY -0.09785 0.09785 -0.02454 0.38402 -0.38402
|
||
|
99 6PZ 0.25779 -0.09785 0.02454 0.20133 0.38402
|
||
|
100 7PX -0.84826 0.73463 -0.34206 -0.61091 0.27290
|
||
|
101 7PY -0.84826 0.84826 -0.34206 -0.61091 0.61091
|
||
|
102 7PZ 0.73463 -0.84826 0.34206 0.27290 -0.61091
|
||
|
103 8D 0 0.04108 0.02054 0.00000 0.03607 0.01804
|
||
|
104 8D+1 0.00503 -0.00503 0.13093 -0.05735 0.05735
|
||
|
105 8D-1 0.00503 -0.11760 0.13093 -0.05735 0.08000
|
||
|
106 8D+2 0.00000 -0.03558 0.00000 0.00000 -0.03124
|
||
|
107 8D-2 -0.11760 0.00503 -0.13093 0.08000 -0.05735
|
||
|
108 9D 0 0.04141 0.02070 0.00000 0.01671 0.00836
|
||
|
109 9D+1 0.11684 -0.11684 -0.03190 0.09565 -0.09565
|
||
|
110 9D-1 0.11684 -0.14218 -0.03190 0.09565 -0.12764
|
||
|
111 9D+2 0.00000 -0.03586 0.00000 0.00000 -0.01447
|
||
|
112 9D-2 -0.14218 0.11684 0.03190 -0.12764 0.09565
|
||
|
113 10F 0 0.05478 -0.06323 0.02610 0.01166 -0.04491
|
||
|
114 10F+1 0.08842 -0.03354 0.01598 0.03516 -0.00714
|
||
|
115 10F-1 0.08842 0.01098 0.01598 0.03516 -0.01984
|
||
|
116 10F+2 0.00000 0.06287 0.00000 0.00000 0.00969
|
||
|
117 10F-2 -0.11302 0.11302 -0.11634 -0.06831 0.06831
|
||
|
118 10F+3 -0.01149 0.04331 -0.02063 -0.02957 0.00922
|
||
|
119 10F-3 0.01149 -0.08849 0.02063 0.02957 -0.04144
|
||
|
120 4 H 1S 0.64127 0.64127 -0.71647 -0.26670 -0.26670
|
||
|
121 2S -1.04929 -1.04929 1.29045 0.39280 0.39280
|
||
|
122 3S 3.92717 3.92717 -1.79229 1.05039 1.05039
|
||
|
123 4S 0.42420 0.42420 0.06141 0.47019 0.47019
|
||
|
124 5PX 0.00947 -0.16710 0.11296 0.48734 -0.10615
|
||
|
125 5PY -0.00947 -0.00947 -0.11296 -0.48734 -0.48734
|
||
|
126 5PZ -0.16710 0.00947 0.11296 -0.10615 0.48734
|
||
|
127 6PX 0.09785 0.25779 -0.02454 -0.38402 0.20133
|
||
|
128 6PY -0.09785 -0.09785 0.02454 0.38402 0.38402
|
||
|
129 6PZ 0.25779 0.09785 -0.02454 0.20133 -0.38402
|
||
|
130 7PX 0.84826 0.73463 -0.34206 0.61091 0.27290
|
||
|
131 7PY -0.84826 -0.84826 0.34206 -0.61091 -0.61091
|
||
|
132 7PZ 0.73463 0.84826 -0.34206 0.27290 0.61091
|
||
|
133 8D 0 -0.04108 0.02054 0.00000 -0.03607 0.01804
|
||
|
134 8D+1 0.00503 0.00503 -0.13093 -0.05735 -0.05735
|
||
|
135 8D-1 -0.00503 -0.11760 0.13093 0.05735 0.08000
|
||
|
136 8D+2 0.00000 -0.03558 0.00000 0.00000 -0.03124
|
||
|
137 8D-2 -0.11760 -0.00503 0.13093 0.08000 0.05735
|
||
|
138 9D 0 -0.04141 0.02070 0.00000 -0.01671 0.00836
|
||
|
139 9D+1 0.11684 0.11684 0.03190 0.09565 0.09565
|
||
|
140 9D-1 -0.11684 -0.14218 -0.03190 -0.09565 -0.12764
|
||
|
141 9D+2 0.00000 -0.03586 0.00000 0.00000 -0.01447
|
||
|
142 9D-2 -0.14218 -0.11684 -0.03190 -0.12764 -0.09565
|
||
|
143 10F 0 0.05478 0.06323 -0.02610 0.01166 0.04491
|
||
|
144 10F+1 -0.08842 -0.03354 0.01598 -0.03516 -0.00714
|
||
|
145 10F-1 0.08842 -0.01098 -0.01598 0.03516 0.01984
|
||
|
146 10F+2 0.00000 -0.06287 0.00000 0.00000 -0.00969
|
||
|
147 10F-2 0.11302 0.11302 -0.11634 0.06831 0.06831
|
||
|
148 10F+3 0.01149 0.04331 -0.02063 0.02957 0.00922
|
||
|
149 10F-3 0.01149 0.08849 -0.02063 0.02957 0.04144
|
||
|
150 5 H 1S 0.64127 -0.64127 -0.71647 -0.26670 0.26670
|
||
|
151 2S -1.04929 1.04929 1.29045 0.39280 -0.39280
|
||
|
152 3S 3.92717 -3.92717 -1.79229 1.05039 -1.05039
|
||
|
153 4S 0.42420 -0.42420 0.06141 0.47019 -0.47019
|
||
|
154 5PX -0.00947 -0.16710 -0.11296 -0.48734 -0.10615
|
||
|
155 5PY 0.00947 -0.00947 0.11296 0.48734 -0.48734
|
||
|
156 5PZ -0.16710 -0.00947 0.11296 -0.10615 -0.48734
|
||
|
157 6PX -0.09785 0.25779 0.02454 0.38402 0.20133
|
||
|
158 6PY 0.09785 -0.09785 -0.02454 -0.38402 0.38402
|
||
|
159 6PZ 0.25779 -0.09785 -0.02454 0.20133 0.38402
|
||
|
160 7PX -0.84826 0.73463 0.34206 -0.61091 0.27290
|
||
|
161 7PY 0.84826 -0.84826 -0.34206 0.61091 -0.61091
|
||
|
162 7PZ 0.73463 -0.84826 -0.34206 0.27290 -0.61091
|
||
|
163 8D 0 -0.04108 -0.02054 0.00000 -0.03607 -0.01804
|
||
|
164 8D+1 -0.00503 0.00503 0.13093 0.05735 -0.05735
|
||
|
165 8D-1 0.00503 -0.11760 -0.13093 -0.05735 0.08000
|
||
|
166 8D+2 0.00000 0.03558 0.00000 0.00000 0.03124
|
||
|
167 8D-2 -0.11760 0.00503 0.13093 0.08000 -0.05735
|
||
|
168 9D 0 -0.04141 -0.02070 0.00000 -0.01671 -0.00836
|
||
|
169 9D+1 -0.11684 0.11684 -0.03190 -0.09565 0.09565
|
||
|
170 9D-1 0.11684 -0.14218 0.03190 0.09565 -0.12764
|
||
|
171 9D+2 0.00000 0.03586 0.00000 0.00000 0.01447
|
||
|
172 9D-2 -0.14218 0.11684 -0.03190 -0.12764 0.09565
|
||
|
173 10F 0 0.05478 -0.06323 -0.02610 0.01166 -0.04491
|
||
|
174 10F+1 0.08842 -0.03354 -0.01598 0.03516 -0.00714
|
||
|
175 10F-1 -0.08842 -0.01098 0.01598 -0.03516 0.01984
|
||
|
176 10F+2 0.00000 0.06287 0.00000 0.00000 0.00969
|
||
|
177 10F-2 0.11302 -0.11302 -0.11634 0.06831 -0.06831
|
||
|
178 10F+3 -0.01149 0.04331 0.02063 -0.02957 0.00922
|
||
|
179 10F-3 -0.01149 0.08849 0.02063 -0.02957 0.04144
|
||
|
146 147 148 149 150
|
||
|
(T2)--V (E)--V (E)--V (A1)--V (T2)--V
|
||
|
Eigenvalues -- 8.02519 8.15060 8.15060 8.25933 8.28882
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 -0.09850 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -1.23870 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -1.57095 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -2.31535 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 3.96495 0.00000
|
||
|
6 6S 0.00000 0.00000 0.00000 -1.89644 0.00000
|
||
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY -0.91769 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 -0.82014
|
||
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY -1.10392 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.97558
|
||
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 1.66327 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 1.40115
|
||
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 1.86224 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 1.23769
|
||
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.26205 0.00000 0.00000 0.00000 0.00000
|
||
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.24329
|
||
|
22 12D 0 0.00000 0.38713 -0.05027 0.00000 0.00000
|
||
|
23 12D+1 0.21584 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 0.05027 0.38713 0.00000 0.00000
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.68121
|
||
|
27 13D 0 0.00000 -0.12187 0.01582 0.00000 0.00000
|
||
|
28 13D+1 1.42334 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 -0.01582 -0.12187 0.00000 0.00000
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.75412
|
||
|
32 14D 0 0.00000 0.01641 -0.00213 0.00000 0.00000
|
||
|
33 14D+1 -0.28316 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 0.00213 0.01641 0.00000 0.00000
|
||
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.20959
|
||
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 -0.31565
|
||
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.11269 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 0.50934 0.00000
|
||
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.14548 0.00000 0.00000 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.11275
|
||
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.14961 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 0.43602 0.00000
|
||
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.19314 0.00000 0.00000 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.03400 -0.00441 -0.15588 0.00000
|
||
|
52 17G+1 -0.07775 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 -0.00684 -0.05267 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.44446
|
||
|
56 17G+3 -0.20570 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 -0.04022 0.00522 -0.13174 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.26670 0.00000 0.00000 0.15314 0.03165
|
||
|
61 2S -0.39280 0.00000 0.00000 -0.28127 -0.09892
|
||
|
62 3S -1.05039 0.00000 0.00000 -0.81235 -0.95911
|
||
|
63 4S -0.47019 0.00000 0.00000 0.55127 -0.40490
|
||
|
64 5PX 0.48734 0.24272 -0.58305 -0.46061 -0.06602
|
||
|
65 5PY -0.10615 0.38358 0.50173 -0.46061 -0.06602
|
||
|
66 5PZ 0.48734 -0.62630 0.08132 -0.46061 0.75965
|
||
|
67 6PX -0.38402 -0.25603 0.61502 0.55792 0.16806
|
||
|
68 6PY 0.20133 -0.40461 -0.52924 0.55792 0.16806
|
||
|
69 6PZ -0.38402 0.66064 -0.08578 0.55792 -0.78153
|
||
|
70 7PX 0.61091 0.13732 -0.32986 -0.08610 0.21883
|
||
|
71 7PY 0.27290 0.21701 0.28385 -0.08610 0.21883
|
||
|
72 7PZ 0.61091 -0.35433 0.04601 -0.08610 0.59077
|
||
|
73 8D 0 -0.01804 -0.21430 0.02783 0.00000 0.17664
|
||
|
74 8D+1 0.08000 0.07185 0.09398 -0.00625 0.05009
|
||
|
75 8D-1 0.05735 0.04547 -0.10922 -0.00625 0.05009
|
||
|
76 8D+2 -0.03124 -0.02783 -0.21430 0.00000 0.00000
|
||
|
77 8D-2 0.05735 -0.11732 0.01523 -0.00625 0.04248
|
||
|
78 9D 0 -0.00836 0.08015 -0.01041 0.00000 0.01771
|
||
|
79 9D+1 -0.12764 -0.03441 -0.04501 -0.03866 -0.04277
|
||
|
80 9D-1 -0.09565 -0.02178 0.05231 -0.03866 -0.04277
|
||
|
81 9D+2 -0.01447 0.01041 0.08015 0.00000 0.00000
|
||
|
82 9D-2 -0.09565 0.05619 -0.00730 -0.03866 -0.12850
|
||
|
83 10F 0 0.04491 0.00508 -0.00066 -0.03856 -0.02232
|
||
|
84 10F+1 -0.01984 0.01547 0.00304 0.02361 -0.07451
|
||
|
85 10F-1 -0.00714 0.01418 -0.00689 0.02361 -0.07451
|
||
|
86 10F+2 0.00969 0.00252 0.01938 0.00000 0.00000
|
||
|
87 10F-2 -0.06831 0.00000 0.00000 0.05257 -0.07310
|
||
|
88 10F+3 0.04144 0.00949 0.00834 -0.03048 -0.02713
|
||
|
89 10F-3 -0.00922 -0.00705 0.01048 0.03048 0.02713
|
||
|
90 3 H 1S -0.26670 0.00000 0.00000 0.15314 0.03165
|
||
|
91 2S 0.39280 0.00000 0.00000 -0.28127 -0.09892
|
||
|
92 3S 1.05039 0.00000 0.00000 -0.81235 -0.95911
|
||
|
93 4S 0.47019 0.00000 0.00000 0.55127 -0.40490
|
||
|
94 5PX 0.48734 -0.24272 0.58305 0.46061 0.06602
|
||
|
95 5PY -0.10615 -0.38358 -0.50173 0.46061 0.06602
|
||
|
96 5PZ -0.48734 -0.62630 0.08132 -0.46061 0.75965
|
||
|
97 6PX -0.38402 0.25603 -0.61502 -0.55792 -0.16806
|
||
|
98 6PY 0.20133 0.40461 0.52924 -0.55792 -0.16806
|
||
|
99 6PZ 0.38402 0.66064 -0.08578 0.55792 -0.78153
|
||
|
100 7PX 0.61091 -0.13732 0.32986 0.08610 -0.21883
|
||
|
101 7PY 0.27290 -0.21701 -0.28385 0.08610 -0.21883
|
||
|
102 7PZ -0.61091 -0.35433 0.04601 -0.08610 0.59077
|
||
|
103 8D 0 0.01804 -0.21430 0.02783 0.00000 0.17664
|
||
|
104 8D+1 0.08000 -0.07185 -0.09398 0.00625 -0.05009
|
||
|
105 8D-1 0.05735 -0.04547 0.10922 0.00625 -0.05009
|
||
|
106 8D+2 0.03124 -0.02783 -0.21430 0.00000 0.00000
|
||
|
107 8D-2 -0.05735 -0.11732 0.01523 -0.00625 0.04248
|
||
|
108 9D 0 0.00836 0.08015 -0.01041 0.00000 0.01771
|
||
|
109 9D+1 -0.12764 0.03441 0.04501 0.03866 0.04277
|
||
|
110 9D-1 -0.09565 0.02178 -0.05231 0.03866 0.04277
|
||
|
111 9D+2 0.01447 0.01041 0.08015 0.00000 0.00000
|
||
|
112 9D-2 0.09565 0.05619 -0.00730 -0.03866 -0.12850
|
||
|
113 10F 0 -0.04491 0.00508 -0.00066 -0.03856 -0.02232
|
||
|
114 10F+1 -0.01984 -0.01547 -0.00304 -0.02361 0.07451
|
||
|
115 10F-1 -0.00714 -0.01418 0.00689 -0.02361 0.07451
|
||
|
116 10F+2 -0.00969 0.00252 0.01938 0.00000 0.00000
|
||
|
117 10F-2 0.06831 0.00000 0.00000 0.05257 -0.07310
|
||
|
118 10F+3 0.04144 -0.00949 -0.00834 0.03048 0.02713
|
||
|
119 10F-3 -0.00922 0.00705 -0.01048 -0.03048 -0.02713
|
||
|
120 4 H 1S 0.26670 0.00000 0.00000 0.15314 -0.03165
|
||
|
121 2S -0.39280 0.00000 0.00000 -0.28127 0.09892
|
||
|
122 3S -1.05039 0.00000 0.00000 -0.81235 0.95911
|
||
|
123 4S -0.47019 0.00000 0.00000 0.55127 0.40490
|
||
|
124 5PX -0.48734 -0.24272 0.58305 0.46061 -0.06602
|
||
|
125 5PY -0.10615 0.38358 0.50173 -0.46061 0.06602
|
||
|
126 5PZ -0.48734 0.62630 -0.08132 0.46061 0.75965
|
||
|
127 6PX 0.38402 0.25603 -0.61502 -0.55792 0.16806
|
||
|
128 6PY 0.20133 -0.40461 -0.52924 0.55792 -0.16806
|
||
|
129 6PZ 0.38402 -0.66064 0.08578 -0.55792 -0.78153
|
||
|
130 7PX -0.61091 -0.13732 0.32986 0.08610 0.21883
|
||
|
131 7PY 0.27290 0.21701 0.28385 -0.08610 -0.21883
|
||
|
132 7PZ -0.61091 0.35433 -0.04601 0.08610 0.59077
|
||
|
133 8D 0 -0.01804 -0.21430 0.02783 0.00000 -0.17664
|
||
|
134 8D+1 0.08000 0.07185 0.09398 -0.00625 -0.05009
|
||
|
135 8D-1 -0.05735 -0.04547 0.10922 0.00625 0.05009
|
||
|
136 8D+2 -0.03124 -0.02783 -0.21430 0.00000 0.00000
|
||
|
137 8D-2 -0.05735 0.11732 -0.01523 0.00625 0.04248
|
||
|
138 9D 0 -0.00836 0.08015 -0.01041 0.00000 -0.01771
|
||
|
139 9D+1 -0.12764 -0.03441 -0.04501 -0.03866 0.04277
|
||
|
140 9D-1 0.09565 0.02178 -0.05231 0.03866 -0.04277
|
||
|
141 9D+2 -0.01447 0.01041 0.08015 0.00000 0.00000
|
||
|
142 9D-2 0.09565 -0.05619 0.00730 0.03866 -0.12850
|
||
|
143 10F 0 -0.04491 -0.00508 0.00066 0.03856 -0.02232
|
||
|
144 10F+1 0.01984 -0.01547 -0.00304 -0.02361 -0.07451
|
||
|
145 10F-1 -0.00714 0.01418 -0.00689 0.02361 0.07451
|
||
|
146 10F+2 -0.00969 -0.00252 -0.01938 0.00000 0.00000
|
||
|
147 10F-2 -0.06831 0.00000 0.00000 0.05257 0.07310
|
||
|
148 10F+3 -0.04144 -0.00949 -0.00834 0.03048 -0.02713
|
||
|
149 10F-3 -0.00922 -0.00705 0.01048 0.03048 -0.02713
|
||
|
150 5 H 1S -0.26670 0.00000 0.00000 0.15314 -0.03165
|
||
|
151 2S 0.39280 0.00000 0.00000 -0.28127 0.09892
|
||
|
152 3S 1.05039 0.00000 0.00000 -0.81235 0.95911
|
||
|
153 4S 0.47019 0.00000 0.00000 0.55127 0.40490
|
||
|
154 5PX -0.48734 0.24272 -0.58305 -0.46061 0.06602
|
||
|
155 5PY -0.10615 -0.38358 -0.50173 0.46061 -0.06602
|
||
|
156 5PZ 0.48734 0.62630 -0.08132 0.46061 0.75965
|
||
|
157 6PX 0.38402 -0.25603 0.61502 0.55792 -0.16806
|
||
|
158 6PY 0.20133 0.40461 0.52924 -0.55792 0.16806
|
||
|
159 6PZ -0.38402 -0.66064 0.08578 -0.55792 -0.78153
|
||
|
160 7PX -0.61091 0.13732 -0.32986 -0.08610 -0.21883
|
||
|
161 7PY 0.27290 -0.21701 -0.28385 0.08610 0.21883
|
||
|
162 7PZ 0.61091 0.35433 -0.04601 0.08610 0.59077
|
||
|
163 8D 0 0.01804 -0.21430 0.02783 0.00000 -0.17664
|
||
|
164 8D+1 0.08000 -0.07185 -0.09398 0.00625 0.05009
|
||
|
165 8D-1 -0.05735 0.04547 -0.10922 -0.00625 -0.05009
|
||
|
166 8D+2 0.03124 -0.02783 -0.21430 0.00000 0.00000
|
||
|
167 8D-2 0.05735 0.11732 -0.01523 0.00625 0.04248
|
||
|
168 9D 0 0.00836 0.08015 -0.01041 0.00000 -0.01771
|
||
|
169 9D+1 -0.12764 0.03441 0.04501 0.03866 -0.04277
|
||
|
170 9D-1 0.09565 -0.02178 0.05231 -0.03866 0.04277
|
||
|
171 9D+2 0.01447 0.01041 0.08015 0.00000 0.00000
|
||
|
172 9D-2 -0.09565 -0.05619 0.00730 0.03866 -0.12850
|
||
|
173 10F 0 0.04491 -0.00508 0.00066 0.03856 -0.02232
|
||
|
174 10F+1 0.01984 0.01547 0.00304 0.02361 0.07451
|
||
|
175 10F-1 -0.00714 -0.01418 0.00689 -0.02361 -0.07451
|
||
|
176 10F+2 0.00969 -0.00252 -0.01938 0.00000 0.00000
|
||
|
177 10F-2 0.06831 0.00000 0.00000 0.05257 0.07310
|
||
|
178 10F+3 -0.04144 0.00949 0.00834 -0.03048 0.02713
|
||
|
179 10F-3 -0.00922 0.00705 -0.01048 -0.03048 0.02713
|
||
|
151 152 153 154 155
|
||
|
(T2)--V (T2)--V (T1)--V (T1)--V (T1)--V
|
||
|
Eigenvalues -- 8.28882 8.28882 8.32797 8.32797 8.32797
|
||
|
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 -0.82014 0.00000 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 -0.82014 0.00000 0.00000 0.00000
|
||
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX -0.97558 0.00000 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 -0.97558 0.00000 0.00000 0.00000
|
||
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 1.40115 0.00000 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 1.40115 0.00000 0.00000 0.00000
|
||
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 1.23769 0.00000 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 1.23769 0.00000 0.00000 0.00000
|
||
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.24329 0.00000 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.24329 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 0.68121 0.00000 0.00000 0.00000
|
||
|
24 12D-1 0.68121 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 0.75412 0.00000 0.00000 0.00000
|
||
|
29 13D-1 0.75412 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 -0.20959 0.00000 0.00000 0.00000
|
||
|
34 14D-1 -0.20959 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 0.19330 0.00000 0.00000 0.00000 0.14753
|
||
|
39 15F-1 0.00000 0.19330 0.14753 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.18661 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 15F+3 -0.24955 0.00000 0.00000 0.00000 0.11427
|
||
|
43 15F-3 0.00000 0.24955 -0.11427 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 -0.06904 0.00000 0.00000 0.00000 -0.05797
|
||
|
46 16F-1 0.00000 -0.06904 -0.05797 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 -0.07333 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 16F+3 0.08913 0.00000 0.00000 0.00000 -0.04491
|
||
|
50 16F-3 0.00000 -0.08913 0.04491 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 -0.15714 -0.07085 0.00000 0.00000
|
||
|
53 17G-1 -0.15714 0.00000 0.00000 0.00000 -0.07085
|
||
|
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 -0.41575 0.02678 0.00000 0.00000
|
||
|
57 17G-3 0.41575 0.00000 0.00000 0.00000 -0.02678
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 -0.07574 0.00000
|
||
|
60 2 H 1S 0.03165 0.03165 0.00000 0.00000 0.00000
|
||
|
61 2S -0.09892 -0.09892 0.00000 0.00000 0.00000
|
||
|
62 3S -0.95911 -0.95911 0.00000 0.00000 0.00000
|
||
|
63 4S -0.40490 -0.40490 0.00000 0.00000 0.00000
|
||
|
64 5PX 0.75965 -0.06602 -0.04393 0.04393 0.00000
|
||
|
65 5PY -0.06602 0.75965 0.00000 -0.04393 -0.04393
|
||
|
66 5PZ -0.06602 -0.06602 0.04393 0.00000 0.04393
|
||
|
67 6PX -0.78153 0.16806 0.03884 -0.03884 0.00000
|
||
|
68 6PY 0.16806 -0.78153 0.00000 0.03884 0.03884
|
||
|
69 6PZ 0.16806 0.16806 -0.03884 0.00000 -0.03884
|
||
|
70 7PX 0.59077 0.21883 0.01292 -0.01292 0.00000
|
||
|
71 7PY 0.21883 0.59077 0.00000 0.01292 0.01292
|
||
|
72 7PZ 0.21883 0.21883 -0.01292 0.00000 -0.01292
|
||
|
73 8D 0 -0.08832 -0.08832 -0.17576 0.00000 -0.17576
|
||
|
74 8D+1 0.05009 0.04248 0.00000 0.41437 0.41437
|
||
|
75 8D-1 0.04248 0.05009 0.41437 -0.41437 0.00000
|
||
|
76 8D+2 0.15297 -0.15297 0.10148 -0.20295 -0.10148
|
||
|
77 8D-2 0.05009 0.05009 -0.41437 0.00000 -0.41437
|
||
|
78 9D 0 -0.00886 -0.00886 0.08872 0.00000 0.08872
|
||
|
79 9D+1 -0.04277 -0.12850 0.00000 -0.23543 -0.23543
|
||
|
80 9D-1 -0.12850 -0.04277 -0.23543 0.23543 0.00000
|
||
|
81 9D+2 0.01534 -0.01534 -0.05122 0.10245 0.05122
|
||
|
82 9D-2 -0.04277 -0.04277 0.23543 0.00000 0.23543
|
||
|
83 10F 0 0.02418 0.02418 -0.01045 0.00000 -0.01045
|
||
|
84 10F+1 0.01367 0.04489 0.01917 0.03196 0.02220
|
||
|
85 10F-1 0.04489 0.01367 0.02220 -0.03196 0.01917
|
||
|
86 10F+2 -0.07551 0.07551 -0.03233 0.02808 0.03233
|
||
|
87 10F-2 -0.07310 -0.07310 0.00000 0.00000 0.00000
|
||
|
88 10F+3 -0.01765 0.06536 0.02806 0.01154 0.01720
|
||
|
89 10F-3 -0.06536 0.01765 -0.01720 0.01154 -0.02806
|
||
|
90 3 H 1S -0.03165 -0.03165 0.00000 0.00000 0.00000
|
||
|
91 2S 0.09892 0.09892 0.00000 0.00000 0.00000
|
||
|
92 3S 0.95911 0.95911 0.00000 0.00000 0.00000
|
||
|
93 4S 0.40490 0.40490 0.00000 0.00000 0.00000
|
||
|
94 5PX 0.75965 -0.06602 -0.04393 -0.04393 0.00000
|
||
|
95 5PY -0.06602 0.75965 0.00000 0.04393 -0.04393
|
||
|
96 5PZ 0.06602 0.06602 -0.04393 0.00000 -0.04393
|
||
|
97 6PX -0.78153 0.16806 0.03884 0.03884 0.00000
|
||
|
98 6PY 0.16806 -0.78153 0.00000 -0.03884 0.03884
|
||
|
99 6PZ -0.16806 -0.16806 0.03884 0.00000 0.03884
|
||
|
100 7PX 0.59077 0.21883 0.01292 0.01292 0.00000
|
||
|
101 7PY 0.21883 0.59077 0.00000 -0.01292 0.01292
|
||
|
102 7PZ -0.21883 -0.21883 0.01292 0.00000 0.01292
|
||
|
103 8D 0 0.08832 0.08832 0.17576 0.00000 0.17576
|
||
|
104 8D+1 0.05009 0.04248 0.00000 -0.41437 0.41437
|
||
|
105 8D-1 0.04248 0.05009 0.41437 0.41437 0.00000
|
||
|
106 8D+2 -0.15297 0.15297 -0.10148 -0.20295 0.10148
|
||
|
107 8D-2 -0.05009 -0.05009 0.41437 0.00000 0.41437
|
||
|
108 9D 0 0.00886 0.00886 -0.08872 0.00000 -0.08872
|
||
|
109 9D+1 -0.04277 -0.12850 0.00000 0.23543 -0.23543
|
||
|
110 9D-1 -0.12850 -0.04277 -0.23543 -0.23543 0.00000
|
||
|
111 9D+2 -0.01534 0.01534 0.05122 0.10245 -0.05122
|
||
|
112 9D-2 0.04277 0.04277 -0.23543 0.00000 -0.23543
|
||
|
113 10F 0 -0.02418 -0.02418 0.01045 0.00000 0.01045
|
||
|
114 10F+1 0.01367 0.04489 0.01917 -0.03196 0.02220
|
||
|
115 10F-1 0.04489 0.01367 0.02220 0.03196 0.01917
|
||
|
116 10F+2 0.07551 -0.07551 0.03233 0.02808 -0.03233
|
||
|
117 10F-2 0.07310 0.07310 0.00000 0.00000 0.00000
|
||
|
118 10F+3 -0.01765 0.06536 0.02806 -0.01154 0.01720
|
||
|
119 10F-3 -0.06536 0.01765 -0.01720 -0.01154 -0.02806
|
||
|
120 4 H 1S -0.03165 0.03165 0.00000 0.00000 0.00000
|
||
|
121 2S 0.09892 -0.09892 0.00000 0.00000 0.00000
|
||
|
122 3S 0.95911 -0.95911 0.00000 0.00000 0.00000
|
||
|
123 4S 0.40490 -0.40490 0.00000 0.00000 0.00000
|
||
|
124 5PX 0.75965 0.06602 0.04393 0.04393 0.00000
|
||
|
125 5PY 0.06602 0.75965 0.00000 0.04393 0.04393
|
||
|
126 5PZ -0.06602 0.06602 -0.04393 0.00000 0.04393
|
||
|
127 6PX -0.78153 -0.16806 -0.03884 -0.03884 0.00000
|
||
|
128 6PY -0.16806 -0.78153 0.00000 -0.03884 -0.03884
|
||
|
129 6PZ 0.16806 -0.16806 0.03884 0.00000 -0.03884
|
||
|
130 7PX 0.59077 -0.21883 -0.01292 -0.01292 0.00000
|
||
|
131 7PY -0.21883 0.59077 0.00000 -0.01292 -0.01292
|
||
|
132 7PZ 0.21883 -0.21883 0.01292 0.00000 -0.01292
|
||
|
133 8D 0 0.08832 -0.08832 -0.17576 0.00000 0.17576
|
||
|
134 8D+1 -0.05009 0.04248 0.00000 -0.41437 -0.41437
|
||
|
135 8D-1 0.04248 -0.05009 -0.41437 -0.41437 0.00000
|
||
|
136 8D+2 -0.15297 -0.15297 0.10148 0.20295 0.10148
|
||
|
137 8D-2 0.05009 -0.05009 0.41437 0.00000 -0.41437
|
||
|
138 9D 0 0.00886 -0.00886 0.08872 0.00000 -0.08872
|
||
|
139 9D+1 0.04277 -0.12850 0.00000 0.23543 0.23543
|
||
|
140 9D-1 -0.12850 0.04277 0.23543 0.23543 0.00000
|
||
|
141 9D+2 -0.01534 -0.01534 -0.05122 -0.10245 -0.05122
|
||
|
142 9D-2 -0.04277 0.04277 -0.23543 0.00000 0.23543
|
||
|
143 10F 0 0.02418 -0.02418 0.01045 0.00000 -0.01045
|
||
|
144 10F+1 0.01367 -0.04489 -0.01917 0.03196 0.02220
|
||
|
145 10F-1 -0.04489 0.01367 0.02220 0.03196 -0.01917
|
||
|
146 10F+2 -0.07551 -0.07551 0.03233 0.02808 0.03233
|
||
|
147 10F-2 0.07310 -0.07310 0.00000 0.00000 0.00000
|
||
|
148 10F+3 -0.01765 -0.06536 -0.02806 0.01154 0.01720
|
||
|
149 10F-3 0.06536 0.01765 -0.01720 -0.01154 0.02806
|
||
|
150 5 H 1S 0.03165 -0.03165 0.00000 0.00000 0.00000
|
||
|
151 2S -0.09892 0.09892 0.00000 0.00000 0.00000
|
||
|
152 3S -0.95911 0.95911 0.00000 0.00000 0.00000
|
||
|
153 4S -0.40490 0.40490 0.00000 0.00000 0.00000
|
||
|
154 5PX 0.75965 0.06602 0.04393 -0.04393 0.00000
|
||
|
155 5PY 0.06602 0.75965 0.00000 -0.04393 0.04393
|
||
|
156 5PZ 0.06602 -0.06602 0.04393 0.00000 -0.04393
|
||
|
157 6PX -0.78153 -0.16806 -0.03884 0.03884 0.00000
|
||
|
158 6PY -0.16806 -0.78153 0.00000 0.03884 -0.03884
|
||
|
159 6PZ -0.16806 0.16806 -0.03884 0.00000 0.03884
|
||
|
160 7PX 0.59077 -0.21883 -0.01292 0.01292 0.00000
|
||
|
161 7PY -0.21883 0.59077 0.00000 0.01292 -0.01292
|
||
|
162 7PZ -0.21883 0.21883 -0.01292 0.00000 0.01292
|
||
|
163 8D 0 -0.08832 0.08832 0.17576 0.00000 -0.17576
|
||
|
164 8D+1 -0.05009 0.04248 0.00000 0.41437 -0.41437
|
||
|
165 8D-1 0.04248 -0.05009 -0.41437 0.41437 0.00000
|
||
|
166 8D+2 0.15297 0.15297 -0.10148 0.20295 -0.10148
|
||
|
167 8D-2 -0.05009 0.05009 -0.41437 0.00000 0.41437
|
||
|
168 9D 0 -0.00886 0.00886 -0.08872 0.00000 0.08872
|
||
|
169 9D+1 0.04277 -0.12850 0.00000 -0.23543 0.23543
|
||
|
170 9D-1 -0.12850 0.04277 0.23543 -0.23543 0.00000
|
||
|
171 9D+2 0.01534 0.01534 0.05122 -0.10245 0.05122
|
||
|
172 9D-2 0.04277 -0.04277 0.23543 0.00000 -0.23543
|
||
|
173 10F 0 -0.02418 0.02418 -0.01045 0.00000 0.01045
|
||
|
174 10F+1 0.01367 -0.04489 -0.01917 -0.03196 0.02220
|
||
|
175 10F-1 -0.04489 0.01367 0.02220 -0.03196 -0.01917
|
||
|
176 10F+2 0.07551 0.07551 -0.03233 0.02808 -0.03233
|
||
|
177 10F-2 -0.07310 0.07310 0.00000 0.00000 0.00000
|
||
|
178 10F+3 -0.01765 -0.06536 -0.02806 -0.01154 0.01720
|
||
|
179 10F-3 0.06536 0.01765 -0.01720 0.01154 0.02806
|
||
|
156 157 158 159 160
|
||
|
(T1)--V (T1)--V (T1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 8.47229 8.47229 8.47229 8.50668 8.50668
|
||
|
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 0.00000 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 -0.23916 -0.16933
|
||
|
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 0.16933 -0.23916
|
||
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.20297 0.14371
|
||
|
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 -0.14371 0.20297
|
||
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.01827 0.01294
|
||
|
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 -0.01294 0.01827
|
||
|
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 -0.01448 0.00000 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 -0.01448 0.00000 0.00000
|
||
|
40 15F+2 0.01831 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 -0.01121 0.00000 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.01121 0.00000 0.00000
|
||
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.46291 0.00000 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.46291 0.00000 0.00000
|
||
|
47 16F+2 -0.58554 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 0.35857 0.00000 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 -0.35857 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 -0.26605 -0.18837
|
||
|
52 17G+1 0.00000 0.00000 0.47765 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.47765 0.00000 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 -0.29182 0.41216
|
||
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 -0.18053 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.18053 0.00000 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.31479 0.22288
|
||
|
59 17G-4 -0.51063 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 5PX -0.51072 0.00000 -0.51072 -0.27556 0.12675
|
||
|
65 5PY 0.51072 -0.51072 0.00000 0.02802 -0.30201
|
||
|
66 5PZ 0.00000 0.51072 0.51072 0.24754 0.17527
|
||
|
67 6PX 0.62932 0.00000 0.62932 0.35237 -0.16207
|
||
|
68 6PY -0.62932 0.62932 0.00000 -0.03582 0.38619
|
||
|
69 6PZ 0.00000 -0.62932 -0.62932 -0.31654 -0.22412
|
||
|
70 7PX -0.16237 0.00000 -0.16237 -0.13520 0.06219
|
||
|
71 7PY 0.16237 -0.16237 0.00000 0.01375 -0.14818
|
||
|
72 7PZ 0.00000 0.16237 0.16237 0.12146 0.08599
|
||
|
73 8D 0 0.00000 0.27262 0.27262 -0.32729 -0.23173
|
||
|
74 8D+1 -0.04934 0.04934 0.00000 -0.03009 0.32439
|
||
|
75 8D-1 0.04934 0.00000 0.04934 0.29598 -0.13614
|
||
|
76 8D+2 -0.31479 0.15740 -0.15740 0.23173 -0.32729
|
||
|
77 8D-2 0.00000 -0.04934 -0.04934 -0.26589 -0.18826
|
||
|
78 9D 0 0.00000 -0.01863 -0.01863 0.30413 0.21533
|
||
|
79 9D+1 -0.09134 0.09134 0.00000 0.01919 -0.20691
|
||
|
80 9D-1 0.09134 0.00000 0.09134 -0.18879 0.08684
|
||
|
81 9D+2 0.02152 -0.01076 0.01076 -0.21533 0.30413
|
||
|
82 9D-2 0.00000 -0.09134 -0.09134 0.16960 0.12008
|
||
|
83 10F 0 0.00000 -0.01728 -0.01728 -0.12701 -0.08993
|
||
|
84 10F+1 0.07202 -0.09949 -0.09318 -0.08553 0.04211
|
||
|
85 10F-1 -0.07202 -0.09318 -0.09949 0.01131 -0.09466
|
||
|
86 10F+2 0.12585 -0.10448 0.10448 -0.00184 0.00260
|
||
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.07764 -0.07707 -0.05032 0.11259 -0.04964
|
||
|
89 10F-3 0.07764 0.05032 0.07707 0.00942 -0.12268
|
||
|
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 0.51072 0.00000 -0.51072 0.27556 -0.12675
|
||
|
95 5PY -0.51072 -0.51072 0.00000 -0.02802 0.30201
|
||
|
96 5PZ 0.00000 -0.51072 -0.51072 0.24754 0.17527
|
||
|
97 6PX -0.62932 0.00000 0.62932 -0.35237 0.16207
|
||
|
98 6PY 0.62932 0.62932 0.00000 0.03582 -0.38619
|
||
|
99 6PZ 0.00000 0.62932 0.62932 -0.31654 -0.22412
|
||
|
100 7PX 0.16237 0.00000 -0.16237 0.13520 -0.06219
|
||
|
101 7PY -0.16237 -0.16237 0.00000 -0.01375 0.14818
|
||
|
102 7PZ 0.00000 -0.16237 -0.16237 0.12146 0.08599
|
||
|
103 8D 0 0.00000 -0.27262 -0.27262 -0.32729 -0.23173
|
||
|
104 8D+1 0.04934 0.04934 0.00000 0.03009 -0.32439
|
||
|
105 8D-1 -0.04934 0.00000 0.04934 -0.29598 0.13614
|
||
|
106 8D+2 -0.31479 -0.15740 0.15740 0.23173 -0.32729
|
||
|
107 8D-2 0.00000 0.04934 0.04934 -0.26589 -0.18826
|
||
|
108 9D 0 0.00000 0.01863 0.01863 0.30413 0.21533
|
||
|
109 9D+1 0.09134 0.09134 0.00000 -0.01919 0.20691
|
||
|
110 9D-1 -0.09134 0.00000 0.09134 0.18879 -0.08684
|
||
|
111 9D+2 0.02152 0.01076 -0.01076 -0.21533 0.30413
|
||
|
112 9D-2 0.00000 0.09134 0.09134 0.16960 0.12008
|
||
|
113 10F 0 0.00000 0.01728 0.01728 -0.12701 -0.08993
|
||
|
114 10F+1 -0.07202 -0.09949 -0.09318 0.08553 -0.04211
|
||
|
115 10F-1 0.07202 -0.09318 -0.09949 -0.01131 0.09466
|
||
|
116 10F+2 0.12585 0.10448 -0.10448 -0.00184 0.00260
|
||
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
118 10F+3 -0.07764 -0.07707 -0.05032 -0.11259 0.04964
|
||
|
119 10F-3 -0.07764 0.05032 0.07707 -0.00942 0.12268
|
||
|
120 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
121 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
122 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
123 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
124 5PX -0.51072 0.00000 0.51072 0.27556 -0.12675
|
||
|
125 5PY -0.51072 0.51072 0.00000 0.02802 -0.30201
|
||
|
126 5PZ 0.00000 0.51072 -0.51072 -0.24754 -0.17527
|
||
|
127 6PX 0.62932 0.00000 -0.62932 -0.35237 0.16207
|
||
|
128 6PY 0.62932 -0.62932 0.00000 -0.03582 0.38619
|
||
|
129 6PZ 0.00000 -0.62932 0.62932 0.31654 0.22412
|
||
|
130 7PX -0.16237 0.00000 0.16237 0.13520 -0.06219
|
||
|
131 7PY -0.16237 0.16237 0.00000 0.01375 -0.14818
|
||
|
132 7PZ 0.00000 0.16237 -0.16237 -0.12146 -0.08599
|
||
|
133 8D 0 0.00000 -0.27262 0.27262 -0.32729 -0.23173
|
||
|
134 8D+1 0.04934 -0.04934 0.00000 -0.03009 0.32439
|
||
|
135 8D-1 0.04934 0.00000 -0.04934 -0.29598 0.13614
|
||
|
136 8D+2 0.31479 -0.15740 -0.15740 0.23173 -0.32729
|
||
|
137 8D-2 0.00000 -0.04934 0.04934 0.26589 0.18826
|
||
|
138 9D 0 0.00000 0.01863 -0.01863 0.30413 0.21533
|
||
|
139 9D+1 0.09134 -0.09134 0.00000 0.01919 -0.20691
|
||
|
140 9D-1 0.09134 0.00000 -0.09134 0.18879 -0.08684
|
||
|
141 9D+2 -0.02152 0.01076 0.01076 -0.21533 0.30413
|
||
|
142 9D-2 0.00000 -0.09134 0.09134 -0.16960 -0.12008
|
||
|
143 10F 0 0.00000 -0.01728 0.01728 0.12701 0.08993
|
||
|
144 10F+1 0.07202 -0.09949 0.09318 0.08553 -0.04211
|
||
|
145 10F-1 0.07202 0.09318 -0.09949 0.01131 -0.09466
|
||
|
146 10F+2 0.12585 -0.10448 -0.10448 0.00184 -0.00260
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.07764 -0.07707 0.05032 -0.11259 0.04964
|
||
|
149 10F-3 -0.07764 -0.05032 0.07707 0.00942 -0.12268
|
||
|
150 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
152 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
153 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
154 5PX 0.51072 0.00000 0.51072 -0.27556 0.12675
|
||
|
155 5PY 0.51072 0.51072 0.00000 -0.02802 0.30201
|
||
|
156 5PZ 0.00000 -0.51072 0.51072 -0.24754 -0.17527
|
||
|
157 6PX -0.62932 0.00000 -0.62932 0.35237 -0.16207
|
||
|
158 6PY -0.62932 -0.62932 0.00000 0.03582 -0.38619
|
||
|
159 6PZ 0.00000 0.62932 -0.62932 0.31654 0.22412
|
||
|
160 7PX 0.16237 0.00000 0.16237 -0.13520 0.06219
|
||
|
161 7PY 0.16237 0.16237 0.00000 -0.01375 0.14818
|
||
|
162 7PZ 0.00000 -0.16237 0.16237 -0.12146 -0.08599
|
||
|
163 8D 0 0.00000 0.27262 -0.27262 -0.32729 -0.23173
|
||
|
164 8D+1 -0.04934 -0.04934 0.00000 0.03009 -0.32439
|
||
|
165 8D-1 -0.04934 0.00000 -0.04934 0.29598 -0.13614
|
||
|
166 8D+2 0.31479 0.15740 0.15740 0.23173 -0.32729
|
||
|
167 8D-2 0.00000 0.04934 -0.04934 0.26589 0.18826
|
||
|
168 9D 0 0.00000 -0.01863 0.01863 0.30413 0.21533
|
||
|
169 9D+1 -0.09134 -0.09134 0.00000 -0.01919 0.20691
|
||
|
170 9D-1 -0.09134 0.00000 -0.09134 -0.18879 0.08684
|
||
|
171 9D+2 -0.02152 -0.01076 -0.01076 -0.21533 0.30413
|
||
|
172 9D-2 0.00000 0.09134 -0.09134 -0.16960 -0.12008
|
||
|
173 10F 0 0.00000 0.01728 -0.01728 0.12701 0.08993
|
||
|
174 10F+1 -0.07202 -0.09949 0.09318 -0.08553 0.04211
|
||
|
175 10F-1 -0.07202 0.09318 -0.09949 -0.01131 0.09466
|
||
|
176 10F+2 0.12585 0.10448 0.10448 0.00184 -0.00260
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 -0.07764 -0.07707 0.05032 0.11259 -0.04964
|
||
|
179 10F-3 0.07764 -0.05032 0.07707 -0.00942 0.12268
|
||
|
161 162 163 164 165
|
||
|
(T2)--V (T2)--V (T2)--V (T1)--V (T1)--V
|
||
|
Eigenvalues -- 8.52185 8.52185 8.52185 8.93872 8.93872
|
||
|
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 0.05108 0.00000 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 -0.05108 0.00000 0.00000
|
||
|
9 7PZ 0.05108 0.00000 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.05860 0.00000 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 -0.05860 0.00000 0.00000
|
||
|
12 8PZ 0.05860 0.00000 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 -0.13229 0.00000 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.13229 0.00000 0.00000
|
||
|
15 9PZ -0.13229 0.00000 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 -0.14661 0.00000 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.14661 0.00000 0.00000
|
||
|
18 10PZ -0.14661 0.00000 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 -0.08172 0.00000 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.08172 0.00000 0.00000
|
||
|
21 11PZ -0.08172 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 0.19094 0.00000 0.00000
|
||
|
24 12D-1 0.00000 -0.19094 0.00000 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 -0.19094 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 -0.14673 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.14673 0.00000 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.14673 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 -0.00198 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00198 0.00000 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00198 0.00000 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.35830 0.00000 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 -0.21941 0.00000 0.71300 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.21941 0.00000 0.71300
|
||
|
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 0.28326 0.00000 0.55229 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.28326 0.00000 -0.55229
|
||
|
44 16F 0 -0.05552 0.00000 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.03400 0.00000 0.83819 0.00000
|
||
|
46 16F-1 0.00000 0.00000 -0.03400 0.00000 0.83819
|
||
|
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 -0.04389 0.00000 0.64926 0.00000
|
||
|
50 16F-3 0.00000 0.00000 -0.04389 0.00000 -0.64926
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 17G+1 0.00000 0.00000 -0.04830 0.00000 0.70224
|
||
|
53 17G-1 0.00000 0.04830 0.00000 0.70224 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 -0.13661 0.00000 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 -0.12778 0.00000 -0.26542
|
||
|
57 17G-3 0.00000 -0.12778 0.00000 0.26542 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 -0.01714 -0.01714 0.01714 0.00000 0.00000
|
||
|
61 2S 0.07136 0.07136 -0.07136 0.00000 0.00000
|
||
|
62 3S 0.07001 0.07001 -0.07001 0.00000 0.00000
|
||
|
63 4S 0.10731 0.10731 -0.10731 0.00000 0.00000
|
||
|
64 5PX -0.02760 -0.15958 0.02760 0.00000 -0.27187
|
||
|
65 5PY -0.02760 -0.02760 0.15958 -0.27187 0.00000
|
||
|
66 5PZ -0.15958 -0.02760 0.02760 0.27187 0.27187
|
||
|
67 6PX 0.01170 0.18366 -0.01170 0.00000 0.37859
|
||
|
68 6PY 0.01170 0.01170 -0.18366 0.37859 0.00000
|
||
|
69 6PZ 0.18366 0.01170 -0.01170 -0.37859 -0.37859
|
||
|
70 7PX -0.00284 -0.10058 0.00284 0.00000 0.42310
|
||
|
71 7PY -0.00284 -0.00284 0.10058 0.42310 0.00000
|
||
|
72 7PZ -0.10058 -0.00284 0.00284 -0.42310 -0.42310
|
||
|
73 8D 0 0.42544 -0.21272 0.21272 -0.46825 -0.46825
|
||
|
74 8D+1 -0.24266 -0.24266 -0.30260 -0.14685 0.00000
|
||
|
75 8D-1 -0.24266 0.30260 0.24266 0.00000 -0.14685
|
||
|
76 8D+2 0.00000 0.36844 0.36844 -0.27034 0.27034
|
||
|
77 8D-2 0.30260 -0.24266 0.24266 0.14685 0.14685
|
||
|
78 9D 0 -0.30561 0.15280 -0.15280 0.63879 0.63879
|
||
|
79 9D+1 0.14728 0.14728 0.17972 0.30389 0.00000
|
||
|
80 9D-1 0.14728 -0.17972 -0.14728 0.00000 0.30389
|
||
|
81 9D+2 0.00000 -0.26466 -0.26466 0.36880 -0.36880
|
||
|
82 9D-2 -0.17972 0.14728 -0.14728 -0.30389 -0.30389
|
||
|
83 10F 0 0.06979 -0.02390 0.02390 -0.07830 -0.07830
|
||
|
84 10F+1 0.02507 -0.04274 -0.00419 -0.19892 -0.15549
|
||
|
85 10F-1 0.02507 0.00419 0.04274 -0.15549 -0.19892
|
||
|
86 10F+2 0.00000 0.01320 0.01320 -0.13603 0.13603
|
||
|
87 10F-2 -0.01721 -0.01721 0.01721 0.00000 0.00000
|
||
|
88 10F+3 -0.01081 0.05517 0.02698 -0.15408 -0.02140
|
||
|
89 10F-3 0.01081 0.02698 0.05517 0.02140 0.15408
|
||
|
90 3 H 1S -0.01714 0.01714 -0.01714 0.00000 0.00000
|
||
|
91 2S 0.07136 -0.07136 0.07136 0.00000 0.00000
|
||
|
92 3S 0.07001 -0.07001 0.07001 0.00000 0.00000
|
||
|
93 4S 0.10731 -0.10731 0.10731 0.00000 0.00000
|
||
|
94 5PX 0.02760 -0.15958 0.02760 0.00000 -0.27187
|
||
|
95 5PY 0.02760 -0.02760 0.15958 -0.27187 0.00000
|
||
|
96 5PZ -0.15958 0.02760 -0.02760 -0.27187 -0.27187
|
||
|
97 6PX -0.01170 0.18366 -0.01170 0.00000 0.37859
|
||
|
98 6PY -0.01170 0.01170 -0.18366 0.37859 0.00000
|
||
|
99 6PZ 0.18366 -0.01170 0.01170 0.37859 0.37859
|
||
|
100 7PX 0.00284 -0.10058 0.00284 0.00000 0.42310
|
||
|
101 7PY 0.00284 -0.00284 0.10058 0.42310 0.00000
|
||
|
102 7PZ -0.10058 0.00284 -0.00284 0.42310 0.42310
|
||
|
103 8D 0 0.42544 0.21272 -0.21272 0.46825 0.46825
|
||
|
104 8D+1 0.24266 -0.24266 -0.30260 -0.14685 0.00000
|
||
|
105 8D-1 0.24266 0.30260 0.24266 0.00000 -0.14685
|
||
|
106 8D+2 0.00000 -0.36844 -0.36844 0.27034 -0.27034
|
||
|
107 8D-2 0.30260 0.24266 -0.24266 -0.14685 -0.14685
|
||
|
108 9D 0 -0.30561 -0.15280 0.15280 -0.63879 -0.63879
|
||
|
109 9D+1 -0.14728 0.14728 0.17972 0.30389 0.00000
|
||
|
110 9D-1 -0.14728 -0.17972 -0.14728 0.00000 0.30389
|
||
|
111 9D+2 0.00000 0.26466 0.26466 -0.36880 0.36880
|
||
|
112 9D-2 -0.17972 -0.14728 0.14728 0.30389 0.30389
|
||
|
113 10F 0 0.06979 0.02390 -0.02390 0.07830 0.07830
|
||
|
114 10F+1 -0.02507 -0.04274 -0.00419 -0.19892 -0.15549
|
||
|
115 10F-1 -0.02507 0.00419 0.04274 -0.15549 -0.19892
|
||
|
116 10F+2 0.00000 -0.01320 -0.01320 0.13603 -0.13603
|
||
|
117 10F-2 -0.01721 0.01721 -0.01721 0.00000 0.00000
|
||
|
118 10F+3 0.01081 0.05517 0.02698 -0.15408 -0.02140
|
||
|
119 10F-3 -0.01081 0.02698 0.05517 0.02140 0.15408
|
||
|
120 4 H 1S 0.01714 0.01714 0.01714 0.00000 0.00000
|
||
|
121 2S -0.07136 -0.07136 -0.07136 0.00000 0.00000
|
||
|
122 3S -0.07001 -0.07001 -0.07001 0.00000 0.00000
|
||
|
123 4S -0.10731 -0.10731 -0.10731 0.00000 0.00000
|
||
|
124 5PX -0.02760 -0.15958 -0.02760 0.00000 0.27187
|
||
|
125 5PY 0.02760 0.02760 0.15958 0.27187 0.00000
|
||
|
126 5PZ -0.15958 -0.02760 -0.02760 0.27187 -0.27187
|
||
|
127 6PX 0.01170 0.18366 0.01170 0.00000 -0.37859
|
||
|
128 6PY -0.01170 -0.01170 -0.18366 -0.37859 0.00000
|
||
|
129 6PZ 0.18366 0.01170 0.01170 -0.37859 0.37859
|
||
|
130 7PX -0.00284 -0.10058 -0.00284 0.00000 -0.42310
|
||
|
131 7PY 0.00284 0.00284 0.10058 -0.42310 0.00000
|
||
|
132 7PZ -0.10058 -0.00284 -0.00284 -0.42310 0.42310
|
||
|
133 8D 0 -0.42544 0.21272 0.21272 0.46825 -0.46825
|
||
|
134 8D+1 0.24266 0.24266 -0.30260 0.14685 0.00000
|
||
|
135 8D-1 -0.24266 0.30260 -0.24266 0.00000 0.14685
|
||
|
136 8D+2 0.00000 -0.36844 0.36844 0.27034 0.27034
|
||
|
137 8D-2 0.30260 -0.24266 -0.24266 0.14685 -0.14685
|
||
|
138 9D 0 0.30561 -0.15280 -0.15280 -0.63879 0.63879
|
||
|
139 9D+1 -0.14728 -0.14728 0.17972 -0.30389 0.00000
|
||
|
140 9D-1 0.14728 -0.17972 0.14728 0.00000 -0.30389
|
||
|
141 9D+2 0.00000 0.26466 -0.26466 -0.36880 -0.36880
|
||
|
142 9D-2 -0.17972 0.14728 0.14728 -0.30389 0.30389
|
||
|
143 10F 0 0.06979 -0.02390 -0.02390 -0.07830 0.07830
|
||
|
144 10F+1 0.02507 -0.04274 0.00419 -0.19892 0.15549
|
||
|
145 10F-1 -0.02507 -0.00419 0.04274 0.15549 -0.19892
|
||
|
146 10F+2 0.00000 0.01320 -0.01320 -0.13603 -0.13603
|
||
|
147 10F-2 0.01721 0.01721 0.01721 0.00000 0.00000
|
||
|
148 10F+3 -0.01081 0.05517 -0.02698 -0.15408 0.02140
|
||
|
149 10F-3 -0.01081 -0.02698 0.05517 -0.02140 0.15408
|
||
|
150 5 H 1S 0.01714 -0.01714 -0.01714 0.00000 0.00000
|
||
|
151 2S -0.07136 0.07136 0.07136 0.00000 0.00000
|
||
|
152 3S -0.07001 0.07001 0.07001 0.00000 0.00000
|
||
|
153 4S -0.10731 0.10731 0.10731 0.00000 0.00000
|
||
|
154 5PX 0.02760 -0.15958 -0.02760 0.00000 0.27187
|
||
|
155 5PY -0.02760 0.02760 0.15958 0.27187 0.00000
|
||
|
156 5PZ -0.15958 0.02760 0.02760 -0.27187 0.27187
|
||
|
157 6PX -0.01170 0.18366 0.01170 0.00000 -0.37859
|
||
|
158 6PY 0.01170 -0.01170 -0.18366 -0.37859 0.00000
|
||
|
159 6PZ 0.18366 -0.01170 -0.01170 0.37859 -0.37859
|
||
|
160 7PX 0.00284 -0.10058 -0.00284 0.00000 -0.42310
|
||
|
161 7PY -0.00284 0.00284 0.10058 -0.42310 0.00000
|
||
|
162 7PZ -0.10058 0.00284 0.00284 0.42310 -0.42310
|
||
|
163 8D 0 -0.42544 -0.21272 -0.21272 -0.46825 0.46825
|
||
|
164 8D+1 -0.24266 0.24266 -0.30260 0.14685 0.00000
|
||
|
165 8D-1 0.24266 0.30260 -0.24266 0.00000 0.14685
|
||
|
166 8D+2 0.00000 0.36844 -0.36844 -0.27034 -0.27034
|
||
|
167 8D-2 0.30260 0.24266 0.24266 -0.14685 0.14685
|
||
|
168 9D 0 0.30561 0.15280 0.15280 0.63879 -0.63879
|
||
|
169 9D+1 0.14728 -0.14728 0.17972 -0.30389 0.00000
|
||
|
170 9D-1 -0.14728 -0.17972 0.14728 0.00000 -0.30389
|
||
|
171 9D+2 0.00000 -0.26466 0.26466 0.36880 0.36880
|
||
|
172 9D-2 -0.17972 -0.14728 -0.14728 0.30389 -0.30389
|
||
|
173 10F 0 0.06979 0.02390 0.02390 0.07830 -0.07830
|
||
|
174 10F+1 -0.02507 -0.04274 0.00419 -0.19892 0.15549
|
||
|
175 10F-1 0.02507 -0.00419 0.04274 0.15549 -0.19892
|
||
|
176 10F+2 0.00000 -0.01320 0.01320 0.13603 0.13603
|
||
|
177 10F-2 0.01721 -0.01721 -0.01721 0.00000 0.00000
|
||
|
178 10F+3 0.01081 0.05517 -0.02698 -0.15408 0.02140
|
||
|
179 10F-3 0.01081 -0.02698 0.05517 -0.02140 0.15408
|
||
|
166 167 168 169 170
|
||
|
(T1)--V (T2)--V (T2)--V (T2)--V (E)--V
|
||
|
Eigenvalues -- 8.93872 9.07751 9.07751 9.07751 9.13656
|
||
|
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 0.53515 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.53515 0.00000
|
||
|
9 7PZ 0.00000 0.53515 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 0.61153 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 0.61153 0.00000
|
||
|
12 8PZ 0.00000 0.61153 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 -0.74451 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 -0.74451 0.00000
|
||
|
15 9PZ 0.00000 -0.74451 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 0.05187 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 0.05187 0.00000
|
||
|
18 10PZ 0.00000 0.05187 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.13470 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 0.13470 0.00000
|
||
|
21 11PZ 0.00000 0.13470 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.10253
|
||
|
23 12D+1 0.00000 0.00000 0.00000 0.49291 0.00000
|
||
|
24 12D-1 0.00000 0.00000 0.49291 0.00000 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.25698
|
||
|
26 12D-2 0.00000 0.49291 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 -0.53338
|
||
|
28 13D+1 0.00000 0.00000 0.00000 1.14755 0.00000
|
||
|
29 13D-1 0.00000 0.00000 1.14755 0.00000 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 1.33690
|
||
|
31 13D-2 0.00000 1.14755 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.03099
|
||
|
33 14D+1 0.00000 0.00000 0.00000 0.02694 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.02694 0.00000 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.07767
|
||
|
36 14D-2 0.00000 0.02694 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.55922 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.34245 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.34245 0.00000
|
||
|
40 15F+2 0.90189 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 -0.44210 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.44210 0.00000
|
||
|
44 16F 0 0.00000 -0.33541 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.20539 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 0.20539 0.00000
|
||
|
47 16F+2 1.06023 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 -0.26516 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 0.26516 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.04634
|
||
|
52 17G+1 0.00000 0.00000 0.00000 0.16008 0.00000
|
||
|
53 17G-1 0.00000 0.00000 0.16008 0.00000 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.17994
|
||
|
55 17G-2 0.00000 -0.45278 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 0.42354 0.00000
|
||
|
57 17G-3 0.00000 0.00000 -0.42354 0.00000 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 -0.05483
|
||
|
59 17G-4 0.75073 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.03056 0.03056 0.03056 0.00000
|
||
|
61 2S 0.00000 0.01871 0.01871 0.01871 0.00000
|
||
|
62 3S 0.00000 -0.56962 -0.56962 -0.56962 0.00000
|
||
|
63 4S 0.00000 -0.11201 -0.11201 -0.11201 0.00000
|
||
|
64 5PX 0.27187 -0.01845 -0.15461 -0.01845 0.04291
|
||
|
65 5PY -0.27187 -0.01845 -0.01845 -0.15461 -0.02685
|
||
|
66 5PZ 0.00000 -0.15461 -0.01845 -0.01845 -0.01607
|
||
|
67 6PX -0.37859 0.01306 0.16401 0.01306 -0.00862
|
||
|
68 6PY 0.37859 0.01306 0.01306 0.16401 0.00539
|
||
|
69 6PZ 0.00000 0.16401 0.01306 0.01306 0.00323
|
||
|
70 7PX -0.42310 -0.14983 0.58511 -0.14983 -0.48274
|
||
|
71 7PY 0.42310 -0.14983 -0.14983 0.58511 0.30199
|
||
|
72 7PZ 0.00000 0.58511 -0.14983 -0.14983 0.18076
|
||
|
73 8D 0 0.00000 0.46182 -0.23091 -0.23091 0.17388
|
||
|
74 8D+1 -0.14685 0.26522 0.26522 -0.27899 -0.25155
|
||
|
75 8D-1 0.14685 0.26522 -0.27899 0.26522 0.40212
|
||
|
76 8D+2 -0.54068 0.00000 0.39994 -0.39994 -0.43582
|
||
|
77 8D-2 0.00000 -0.27899 0.26522 0.26522 -0.15057
|
||
|
78 9D 0 0.00000 -0.56146 0.28073 0.28073 -0.19620
|
||
|
79 9D+1 0.30389 -0.28849 -0.28849 0.33089 0.25530
|
||
|
80 9D-1 -0.30389 -0.28849 0.33089 -0.28849 -0.40810
|
||
|
81 9D+2 0.73761 0.00000 -0.48624 0.48624 0.49177
|
||
|
82 9D-2 0.00000 0.33089 -0.28849 -0.28849 0.15281
|
||
|
83 10F 0 0.00000 0.05221 -0.02820 -0.02820 0.01416
|
||
|
84 10F+1 -0.05959 0.12492 -0.03197 -0.09039 0.00901
|
||
|
85 10F-1 0.05959 0.12492 -0.09039 -0.03197 0.06298
|
||
|
86 10F+2 -0.25161 0.00000 0.13618 -0.13618 -0.11590
|
||
|
87 10F-2 0.00000 0.07260 0.07260 0.07260 0.00000
|
||
|
88 10F+3 -0.14520 0.06110 0.04127 -0.10568 -0.04087
|
||
|
89 10F-3 -0.14520 -0.06110 0.10568 -0.04127 -0.07872
|
||
|
90 3 H 1S 0.00000 0.03056 -0.03056 -0.03056 0.00000
|
||
|
91 2S 0.00000 0.01871 -0.01871 -0.01871 0.00000
|
||
|
92 3S 0.00000 -0.56962 0.56962 0.56962 0.00000
|
||
|
93 4S 0.00000 -0.11201 0.11201 0.11201 0.00000
|
||
|
94 5PX -0.27187 0.01845 -0.15461 -0.01845 -0.04291
|
||
|
95 5PY 0.27187 0.01845 -0.01845 -0.15461 0.02685
|
||
|
96 5PZ 0.00000 -0.15461 0.01845 0.01845 -0.01607
|
||
|
97 6PX 0.37859 -0.01306 0.16401 0.01306 0.00862
|
||
|
98 6PY -0.37859 -0.01306 0.01306 0.16401 -0.00539
|
||
|
99 6PZ 0.00000 0.16401 -0.01306 -0.01306 0.00323
|
||
|
100 7PX 0.42310 0.14983 0.58511 -0.14983 0.48274
|
||
|
101 7PY -0.42310 0.14983 -0.14983 0.58511 -0.30199
|
||
|
102 7PZ 0.00000 0.58511 0.14983 0.14983 0.18076
|
||
|
103 8D 0 0.00000 0.46182 0.23091 0.23091 0.17388
|
||
|
104 8D+1 0.14685 -0.26522 0.26522 -0.27899 0.25155
|
||
|
105 8D-1 -0.14685 -0.26522 -0.27899 0.26522 -0.40212
|
||
|
106 8D+2 -0.54068 0.00000 -0.39994 0.39994 -0.43582
|
||
|
107 8D-2 0.00000 -0.27899 -0.26522 -0.26522 -0.15057
|
||
|
108 9D 0 0.00000 -0.56146 -0.28073 -0.28073 -0.19620
|
||
|
109 9D+1 -0.30389 0.28849 -0.28849 0.33089 -0.25530
|
||
|
110 9D-1 0.30389 0.28849 0.33089 -0.28849 0.40810
|
||
|
111 9D+2 0.73761 0.00000 0.48624 -0.48624 0.49177
|
||
|
112 9D-2 0.00000 0.33089 0.28849 0.28849 0.15281
|
||
|
113 10F 0 0.00000 0.05221 0.02820 0.02820 0.01416
|
||
|
114 10F+1 0.05959 -0.12492 -0.03197 -0.09039 -0.00901
|
||
|
115 10F-1 -0.05959 -0.12492 -0.09039 -0.03197 -0.06298
|
||
|
116 10F+2 -0.25161 0.00000 -0.13618 0.13618 -0.11590
|
||
|
117 10F-2 0.00000 0.07260 -0.07260 -0.07260 0.00000
|
||
|
118 10F+3 0.14520 -0.06110 0.04127 -0.10568 0.04087
|
||
|
119 10F-3 0.14520 0.06110 0.10568 -0.04127 0.07872
|
||
|
120 4 H 1S 0.00000 -0.03056 -0.03056 0.03056 0.00000
|
||
|
121 2S 0.00000 -0.01871 -0.01871 0.01871 0.00000
|
||
|
122 3S 0.00000 0.56962 0.56962 -0.56962 0.00000
|
||
|
123 4S 0.00000 0.11201 0.11201 -0.11201 0.00000
|
||
|
124 5PX 0.27187 -0.01845 -0.15461 0.01845 -0.04291
|
||
|
125 5PY 0.27187 0.01845 0.01845 -0.15461 -0.02685
|
||
|
126 5PZ 0.00000 -0.15461 -0.01845 0.01845 0.01607
|
||
|
127 6PX -0.37859 0.01306 0.16401 -0.01306 0.00862
|
||
|
128 6PY -0.37859 -0.01306 -0.01306 0.16401 0.00539
|
||
|
129 6PZ 0.00000 0.16401 0.01306 -0.01306 -0.00323
|
||
|
130 7PX -0.42310 -0.14983 0.58511 0.14983 0.48274
|
||
|
131 7PY -0.42310 0.14983 0.14983 0.58511 0.30199
|
||
|
132 7PZ 0.00000 0.58511 -0.14983 0.14983 -0.18076
|
||
|
133 8D 0 0.00000 -0.46182 0.23091 -0.23091 0.17388
|
||
|
134 8D+1 0.14685 -0.26522 -0.26522 -0.27899 -0.25155
|
||
|
135 8D-1 0.14685 0.26522 -0.27899 -0.26522 -0.40212
|
||
|
136 8D+2 0.54068 0.00000 -0.39994 -0.39994 -0.43582
|
||
|
137 8D-2 0.00000 -0.27899 0.26522 -0.26522 0.15057
|
||
|
138 9D 0 0.00000 0.56146 -0.28073 0.28073 -0.19620
|
||
|
139 9D+1 -0.30389 0.28849 0.28849 0.33089 0.25530
|
||
|
140 9D-1 -0.30389 -0.28849 0.33089 0.28849 0.40810
|
||
|
141 9D+2 -0.73761 0.00000 0.48624 0.48624 0.49177
|
||
|
142 9D-2 0.00000 0.33089 -0.28849 0.28849 -0.15281
|
||
|
143 10F 0 0.00000 0.05221 -0.02820 0.02820 -0.01416
|
||
|
144 10F+1 -0.05959 0.12492 -0.03197 0.09039 -0.00901
|
||
|
145 10F-1 -0.05959 -0.12492 0.09039 -0.03197 0.06298
|
||
|
146 10F+2 -0.25161 0.00000 0.13618 0.13618 0.11590
|
||
|
147 10F-2 0.00000 -0.07260 -0.07260 0.07260 0.00000
|
||
|
148 10F+3 -0.14520 0.06110 0.04127 0.10568 0.04087
|
||
|
149 10F-3 0.14520 0.06110 -0.10568 -0.04127 -0.07872
|
||
|
150 5 H 1S 0.00000 -0.03056 0.03056 -0.03056 0.00000
|
||
|
151 2S 0.00000 -0.01871 0.01871 -0.01871 0.00000
|
||
|
152 3S 0.00000 0.56962 -0.56962 0.56962 0.00000
|
||
|
153 4S 0.00000 0.11201 -0.11201 0.11201 0.00000
|
||
|
154 5PX -0.27187 0.01845 -0.15461 0.01845 0.04291
|
||
|
155 5PY -0.27187 -0.01845 0.01845 -0.15461 0.02685
|
||
|
156 5PZ 0.00000 -0.15461 0.01845 -0.01845 0.01607
|
||
|
157 6PX 0.37859 -0.01306 0.16401 -0.01306 -0.00862
|
||
|
158 6PY 0.37859 0.01306 -0.01306 0.16401 -0.00539
|
||
|
159 6PZ 0.00000 0.16401 -0.01306 0.01306 -0.00323
|
||
|
160 7PX 0.42310 0.14983 0.58511 0.14983 -0.48274
|
||
|
161 7PY 0.42310 -0.14983 0.14983 0.58511 -0.30199
|
||
|
162 7PZ 0.00000 0.58511 0.14983 -0.14983 -0.18076
|
||
|
163 8D 0 0.00000 -0.46182 -0.23091 0.23091 0.17388
|
||
|
164 8D+1 -0.14685 0.26522 -0.26522 -0.27899 0.25155
|
||
|
165 8D-1 -0.14685 -0.26522 -0.27899 -0.26522 0.40212
|
||
|
166 8D+2 0.54068 0.00000 0.39994 0.39994 -0.43582
|
||
|
167 8D-2 0.00000 -0.27899 -0.26522 0.26522 0.15057
|
||
|
168 9D 0 0.00000 0.56146 0.28073 -0.28073 -0.19620
|
||
|
169 9D+1 0.30389 -0.28849 0.28849 0.33089 -0.25530
|
||
|
170 9D-1 0.30389 0.28849 0.33089 0.28849 -0.40810
|
||
|
171 9D+2 -0.73761 0.00000 -0.48624 -0.48624 0.49177
|
||
|
172 9D-2 0.00000 0.33089 0.28849 -0.28849 -0.15281
|
||
|
173 10F 0 0.00000 0.05221 0.02820 -0.02820 -0.01416
|
||
|
174 10F+1 0.05959 -0.12492 -0.03197 0.09039 0.00901
|
||
|
175 10F-1 0.05959 0.12492 0.09039 -0.03197 -0.06298
|
||
|
176 10F+2 -0.25161 0.00000 -0.13618 -0.13618 0.11590
|
||
|
177 10F-2 0.00000 -0.07260 0.07260 -0.07260 0.00000
|
||
|
178 10F+3 0.14520 -0.06110 0.04127 0.10568 -0.04087
|
||
|
179 10F-3 -0.14520 -0.06110 -0.10568 -0.04127 0.07872
|
||
|
171 172 173 174 175
|
||
|
(E)--V (T2)--V (T2)--V (T2)--V (A1)--V
|
||
|
Eigenvalues -- 9.13656 9.35621 9.35621 9.35621 9.60966
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.03966
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.13795
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.67612
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.54870
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 13.21717
|
||
|
6 6S 0.00000 0.00000 0.00000 0.00000 1.55701
|
||
|
7 7PX 0.00000 0.00000 0.00658 0.00000 0.00000
|
||
|
8 7PY 0.00000 0.00000 0.00000 0.00658 0.00000
|
||
|
9 7PZ 0.00000 0.00658 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 -0.09194 0.00000 0.00000
|
||
|
11 8PY 0.00000 0.00000 0.00000 -0.09194 0.00000
|
||
|
12 8PZ 0.00000 -0.09194 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 -1.61810 0.00000 0.00000
|
||
|
14 9PY 0.00000 0.00000 0.00000 -1.61810 0.00000
|
||
|
15 9PZ 0.00000 -1.61810 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 -1.99961 0.00000 0.00000
|
||
|
17 10PY 0.00000 0.00000 0.00000 -1.99961 0.00000
|
||
|
18 10PZ 0.00000 -1.99961 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 -0.12540 0.00000 0.00000
|
||
|
20 11PY 0.00000 0.00000 0.00000 -0.12540 0.00000
|
||
|
21 11PZ 0.00000 -0.12540 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.25698 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 0.00000 0.00000 -0.32081 0.00000
|
||
|
24 12D-1 0.00000 0.00000 -0.32081 0.00000 0.00000
|
||
|
25 12D+2 0.10253 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.00000 -0.32081 0.00000 0.00000 0.00000
|
||
|
27 13D 0 1.33690 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 0.00000 0.00000 -0.62392 0.00000
|
||
|
29 13D-1 0.00000 0.00000 -0.62392 0.00000 0.00000
|
||
|
30 13D+2 0.53338 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.00000 -0.62392 0.00000 0.00000 0.00000
|
||
|
32 14D 0 -0.07767 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.00000 0.00000 -0.48092 0.00000
|
||
|
34 14D-1 0.00000 0.00000 -0.48092 0.00000 0.00000
|
||
|
35 14D+2 -0.03099 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.00000 -0.48092 0.00000 0.00000 0.00000
|
||
|
37 15F 0 0.00000 -0.19902 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.12187 0.00000 0.00000
|
||
|
39 15F-1 0.00000 0.00000 0.00000 0.12187 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 0.97960
|
||
|
42 15F+3 0.00000 0.00000 -0.15734 0.00000 0.00000
|
||
|
43 15F-3 0.00000 0.00000 0.00000 0.15734 0.00000
|
||
|
44 16F 0 0.00000 0.01045 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 -0.00640 0.00000 0.00000
|
||
|
46 16F-1 0.00000 0.00000 0.00000 -0.00640 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 0.22429
|
||
|
49 16F+3 0.00000 0.00000 0.00826 0.00000 0.00000
|
||
|
50 16F-3 0.00000 0.00000 0.00000 -0.00826 0.00000
|
||
|
51 17G 0 -0.11615 0.00000 0.00000 0.00000 0.19041
|
||
|
52 17G+1 0.00000 0.00000 0.00000 -0.09384 0.00000
|
||
|
53 17G-1 0.00000 0.00000 -0.09384 0.00000 0.00000
|
||
|
54 17G+2 0.07179 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00000 0.26543 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 0.00000 0.00000 -0.24829 0.00000
|
||
|
57 17G-3 0.00000 0.00000 0.24829 0.00000 0.00000
|
||
|
58 17G+4 0.13743 0.00000 0.00000 0.00000 0.16093
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.00000 0.31249 0.31249 0.31249 -0.42830
|
||
|
61 2S 0.00000 -0.95879 -0.95879 -0.95879 1.38652
|
||
|
62 3S 0.00000 2.05044 2.05044 2.05044 -4.67841
|
||
|
63 4S 0.00000 0.30752 0.30752 0.30752 -0.48767
|
||
|
64 5PX -0.00622 0.00318 0.05991 0.00318 -0.02814
|
||
|
65 5PY -0.03405 0.00318 0.00318 0.05991 -0.02814
|
||
|
66 5PZ 0.04028 0.05991 0.00318 0.00318 -0.02814
|
||
|
67 6PX 0.00125 0.13583 -0.00585 0.13583 -0.10655
|
||
|
68 6PY 0.00684 0.13583 0.13583 -0.00585 -0.10655
|
||
|
69 6PZ -0.00809 -0.00585 0.13583 0.13583 -0.10655
|
||
|
70 7PX 0.06999 -0.84610 -0.59073 -0.84610 1.42701
|
||
|
71 7PY 0.38307 -0.84610 -0.84610 -0.59073 1.42701
|
||
|
72 7PZ -0.45306 -0.59073 -0.84610 -0.84610 1.42701
|
||
|
73 8D 0 -0.43582 0.04187 -0.02093 -0.02093 0.00000
|
||
|
74 8D+1 -0.31910 -0.30232 -0.30232 -0.51528 0.38875
|
||
|
75 8D-1 -0.05830 -0.30232 -0.51528 -0.30232 0.38875
|
||
|
76 8D+2 -0.17388 0.00000 0.03626 -0.03626 0.00000
|
||
|
77 8D-2 0.37740 -0.51528 -0.30232 -0.30232 0.38875
|
||
|
78 9D 0 0.49177 -0.00799 0.00400 0.00400 0.00000
|
||
|
79 9D+1 0.32384 0.37958 0.37958 0.58761 -0.51279
|
||
|
80 9D-1 0.05917 0.37958 0.58761 0.37958 -0.51279
|
||
|
81 9D+2 0.19620 0.00000 -0.00692 0.00692 0.00000
|
||
|
82 9D-2 -0.38301 0.58761 0.37958 0.37958 -0.51279
|
||
|
83 10F 0 -0.03550 0.02947 0.08232 0.08232 -0.05375
|
||
|
84 10F+1 -0.10099 -0.03573 -0.01805 -0.06509 0.03291
|
||
|
85 10F-1 -0.07945 -0.03573 -0.06509 -0.01805 0.03291
|
||
|
86 10F+2 -0.04624 0.00000 0.01857 -0.01857 0.00000
|
||
|
87 10F-2 0.00000 -0.12806 -0.12806 -0.12806 0.03604
|
||
|
88 10F+3 -0.07129 0.07646 0.02330 0.05371 -0.04249
|
||
|
89 10F-3 0.02358 -0.07646 -0.05371 -0.02330 0.04249
|
||
|
90 3 H 1S 0.00000 0.31249 -0.31249 -0.31249 -0.42830
|
||
|
91 2S 0.00000 -0.95879 0.95879 0.95879 1.38652
|
||
|
92 3S 0.00000 2.05044 -2.05044 -2.05044 -4.67841
|
||
|
93 4S 0.00000 0.30752 -0.30752 -0.30752 -0.48767
|
||
|
94 5PX 0.00622 -0.00318 0.05991 0.00318 0.02814
|
||
|
95 5PY 0.03405 -0.00318 0.00318 0.05991 0.02814
|
||
|
96 5PZ 0.04028 0.05991 -0.00318 -0.00318 -0.02814
|
||
|
97 6PX -0.00125 -0.13583 -0.00585 0.13583 0.10655
|
||
|
98 6PY -0.00684 -0.13583 0.13583 -0.00585 0.10655
|
||
|
99 6PZ -0.00809 -0.00585 -0.13583 -0.13583 -0.10655
|
||
|
100 7PX -0.06999 0.84610 -0.59073 -0.84610 -1.42701
|
||
|
101 7PY -0.38307 0.84610 -0.84610 -0.59073 -1.42701
|
||
|
102 7PZ -0.45306 -0.59073 0.84610 0.84610 1.42701
|
||
|
103 8D 0 -0.43582 0.04187 0.02093 0.02093 0.00000
|
||
|
104 8D+1 0.31910 0.30232 -0.30232 -0.51528 -0.38875
|
||
|
105 8D-1 0.05830 0.30232 -0.51528 -0.30232 -0.38875
|
||
|
106 8D+2 -0.17388 0.00000 -0.03626 0.03626 0.00000
|
||
|
107 8D-2 0.37740 -0.51528 0.30232 0.30232 0.38875
|
||
|
108 9D 0 0.49177 -0.00799 -0.00400 -0.00400 0.00000
|
||
|
109 9D+1 -0.32384 -0.37958 0.37958 0.58761 0.51279
|
||
|
110 9D-1 -0.05917 -0.37958 0.58761 0.37958 0.51279
|
||
|
111 9D+2 0.19620 0.00000 0.00692 -0.00692 0.00000
|
||
|
112 9D-2 -0.38301 0.58761 -0.37958 -0.37958 -0.51279
|
||
|
113 10F 0 -0.03550 0.02947 -0.08232 -0.08232 -0.05375
|
||
|
114 10F+1 0.10099 0.03573 -0.01805 -0.06509 -0.03291
|
||
|
115 10F-1 0.07945 0.03573 -0.06509 -0.01805 -0.03291
|
||
|
116 10F+2 -0.04624 0.00000 -0.01857 0.01857 0.00000
|
||
|
117 10F-2 0.00000 -0.12806 0.12806 0.12806 0.03604
|
||
|
118 10F+3 0.07129 -0.07646 0.02330 0.05371 0.04249
|
||
|
119 10F-3 -0.02358 0.07646 -0.05371 -0.02330 -0.04249
|
||
|
120 4 H 1S 0.00000 -0.31249 -0.31249 0.31249 -0.42830
|
||
|
121 2S 0.00000 0.95879 0.95879 -0.95879 1.38652
|
||
|
122 3S 0.00000 -2.05044 -2.05044 2.05044 -4.67841
|
||
|
123 4S 0.00000 -0.30752 -0.30752 0.30752 -0.48767
|
||
|
124 5PX 0.00622 0.00318 0.05991 -0.00318 0.02814
|
||
|
125 5PY -0.03405 -0.00318 -0.00318 0.05991 -0.02814
|
||
|
126 5PZ -0.04028 0.05991 0.00318 -0.00318 0.02814
|
||
|
127 6PX -0.00125 0.13583 -0.00585 -0.13583 0.10655
|
||
|
128 6PY 0.00684 -0.13583 -0.13583 -0.00585 -0.10655
|
||
|
129 6PZ 0.00809 -0.00585 0.13583 -0.13583 0.10655
|
||
|
130 7PX -0.06999 -0.84610 -0.59073 0.84610 -1.42701
|
||
|
131 7PY 0.38307 0.84610 0.84610 -0.59073 1.42701
|
||
|
132 7PZ 0.45306 -0.59073 -0.84610 0.84610 -1.42701
|
||
|
133 8D 0 -0.43582 -0.04187 0.02093 -0.02093 0.00000
|
||
|
134 8D+1 -0.31910 0.30232 0.30232 -0.51528 0.38875
|
||
|
135 8D-1 0.05830 -0.30232 -0.51528 0.30232 -0.38875
|
||
|
136 8D+2 -0.17388 0.00000 -0.03626 -0.03626 0.00000
|
||
|
137 8D-2 -0.37740 -0.51528 -0.30232 0.30232 -0.38875
|
||
|
138 9D 0 0.49177 0.00799 -0.00400 0.00400 0.00000
|
||
|
139 9D+1 0.32384 -0.37958 -0.37958 0.58761 -0.51279
|
||
|
140 9D-1 -0.05917 0.37958 0.58761 -0.37958 0.51279
|
||
|
141 9D+2 0.19620 0.00000 0.00692 0.00692 0.00000
|
||
|
142 9D-2 0.38301 0.58761 0.37958 -0.37958 0.51279
|
||
|
143 10F 0 0.03550 0.02947 0.08232 -0.08232 0.05375
|
||
|
144 10F+1 0.10099 -0.03573 -0.01805 0.06509 -0.03291
|
||
|
145 10F-1 -0.07945 0.03573 0.06509 -0.01805 0.03291
|
||
|
146 10F+2 0.04624 0.00000 0.01857 0.01857 0.00000
|
||
|
147 10F-2 0.00000 0.12806 0.12806 -0.12806 0.03604
|
||
|
148 10F+3 0.07129 0.07646 0.02330 -0.05371 0.04249
|
||
|
149 10F-3 0.02358 0.07646 0.05371 -0.02330 0.04249
|
||
|
150 5 H 1S 0.00000 -0.31249 0.31249 -0.31249 -0.42830
|
||
|
151 2S 0.00000 0.95879 -0.95879 0.95879 1.38652
|
||
|
152 3S 0.00000 -2.05044 2.05044 -2.05044 -4.67841
|
||
|
153 4S 0.00000 -0.30752 0.30752 -0.30752 -0.48767
|
||
|
154 5PX -0.00622 -0.00318 0.05991 -0.00318 -0.02814
|
||
|
155 5PY 0.03405 0.00318 -0.00318 0.05991 0.02814
|
||
|
156 5PZ -0.04028 0.05991 -0.00318 0.00318 0.02814
|
||
|
157 6PX 0.00125 -0.13583 -0.00585 -0.13583 -0.10655
|
||
|
158 6PY -0.00684 0.13583 -0.13583 -0.00585 0.10655
|
||
|
159 6PZ 0.00809 -0.00585 -0.13583 0.13583 0.10655
|
||
|
160 7PX 0.06999 0.84610 -0.59073 0.84610 1.42701
|
||
|
161 7PY -0.38307 -0.84610 0.84610 -0.59073 -1.42701
|
||
|
162 7PZ 0.45306 -0.59073 0.84610 -0.84610 -1.42701
|
||
|
163 8D 0 -0.43582 -0.04187 -0.02093 0.02093 0.00000
|
||
|
164 8D+1 0.31910 -0.30232 0.30232 -0.51528 -0.38875
|
||
|
165 8D-1 -0.05830 0.30232 -0.51528 0.30232 0.38875
|
||
|
166 8D+2 -0.17388 0.00000 0.03626 0.03626 0.00000
|
||
|
167 8D-2 -0.37740 -0.51528 0.30232 -0.30232 -0.38875
|
||
|
168 9D 0 0.49177 0.00799 0.00400 -0.00400 0.00000
|
||
|
169 9D+1 -0.32384 0.37958 -0.37958 0.58761 0.51279
|
||
|
170 9D-1 0.05917 -0.37958 0.58761 -0.37958 -0.51279
|
||
|
171 9D+2 0.19620 0.00000 -0.00692 -0.00692 0.00000
|
||
|
172 9D-2 0.38301 0.58761 -0.37958 0.37958 0.51279
|
||
|
173 10F 0 0.03550 0.02947 -0.08232 0.08232 0.05375
|
||
|
174 10F+1 -0.10099 0.03573 -0.01805 0.06509 0.03291
|
||
|
175 10F-1 0.07945 -0.03573 0.06509 -0.01805 -0.03291
|
||
|
176 10F+2 0.04624 0.00000 -0.01857 -0.01857 0.00000
|
||
|
177 10F-2 0.00000 0.12806 -0.12806 0.12806 0.03604
|
||
|
178 10F+3 -0.07129 -0.07646 0.02330 -0.05371 -0.04249
|
||
|
179 10F-3 -0.02358 -0.07646 0.05371 -0.02330 -0.04249
|
||
|
176 177 178 179
|
||
|
(T2)--V (T2)--V (T2)--V (A1)--V
|
||
|
Eigenvalues -- 10.50824 10.50824 10.50824 13.92214
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.52382
|
||
|
2 2S 0.00000 0.00000 0.00000 4.13721
|
||
|
3 3S 0.00000 0.00000 0.00000 7.36967
|
||
|
4 4S 0.00000 0.00000 0.00000 1.12017
|
||
|
5 5S 0.00000 0.00000 0.00000 18.91693
|
||
|
6 6S 0.00000 0.00000 0.00000 1.80381
|
||
|
7 7PX 0.00000 0.00000 -3.08040 0.00000
|
||
|
8 7PY 0.00000 -3.08040 0.00000 0.00000
|
||
|
9 7PZ -3.08040 0.00000 0.00000 0.00000
|
||
|
10 8PX 0.00000 0.00000 -3.26348 0.00000
|
||
|
11 8PY 0.00000 -3.26348 0.00000 0.00000
|
||
|
12 8PZ -3.26348 0.00000 0.00000 0.00000
|
||
|
13 9PX 0.00000 0.00000 7.18497 0.00000
|
||
|
14 9PY 0.00000 7.18497 0.00000 0.00000
|
||
|
15 9PZ 7.18497 0.00000 0.00000 0.00000
|
||
|
16 10PX 0.00000 0.00000 7.86706 0.00000
|
||
|
17 10PY 0.00000 7.86706 0.00000 0.00000
|
||
|
18 10PZ 7.86706 0.00000 0.00000 0.00000
|
||
|
19 11PX 0.00000 0.00000 0.27935 0.00000
|
||
|
20 11PY 0.00000 0.27935 0.00000 0.00000
|
||
|
21 11PZ 0.27935 0.00000 0.00000 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.00000 1.99405 0.00000 0.00000
|
||
|
24 12D-1 0.00000 0.00000 1.99405 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 1.99405 0.00000 0.00000 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.00000 6.07558 0.00000 0.00000
|
||
|
29 13D-1 0.00000 0.00000 6.07558 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 6.07558 0.00000 0.00000 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.00000 0.05436 0.00000 0.00000
|
||
|
34 14D-1 0.00000 0.00000 0.05436 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.05436 0.00000 0.00000 0.00000
|
||
|
37 15F 0 -1.39702 0.00000 0.00000 0.00000
|
||
|
38 15F+1 0.00000 0.00000 0.85549 0.00000
|
||
|
39 15F-1 0.00000 0.85549 0.00000 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00000 0.00000 0.00000 1.93314
|
||
|
42 15F+3 0.00000 0.00000 -1.10444 0.00000
|
||
|
43 15F-3 0.00000 1.10444 0.00000 0.00000
|
||
|
44 16F 0 -1.19120 0.00000 0.00000 0.00000
|
||
|
45 16F+1 0.00000 0.00000 0.72946 0.00000
|
||
|
46 16F-1 0.00000 0.72946 0.00000 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00000 0.00000 0.00000 2.62505
|
||
|
49 16F+3 0.00000 0.00000 -0.94172 0.00000
|
||
|
50 16F-3 0.00000 0.94172 0.00000 0.00000
|
||
|
51 17G 0 0.00000 0.00000 0.00000 -0.67511
|
||
|
52 17G+1 0.00000 -0.40080 0.00000 0.00000
|
||
|
53 17G-1 0.00000 0.00000 -0.40080 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 1.13364 0.00000 0.00000 0.00000
|
||
|
56 17G+3 0.00000 -1.06042 0.00000 0.00000
|
||
|
57 17G-3 0.00000 0.00000 1.06042 0.00000
|
||
|
58 17G+4 0.00000 0.00000 0.00000 -0.57057
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.41919 0.41919 0.41919 0.28474
|
||
|
61 2S -0.55499 -0.55499 -0.55499 -0.21731
|
||
|
62 3S -6.43093 -6.43093 -6.43093 -6.42979
|
||
|
63 4S -0.71975 -0.71975 -0.71975 -0.47929
|
||
|
64 5PX -0.43661 -0.43661 -0.37878 -0.30929
|
||
|
65 5PY -0.43661 -0.37878 -0.43661 -0.30929
|
||
|
66 5PZ -0.37878 -0.43661 -0.43661 -0.30929
|
||
|
67 6PX 1.03326 1.03326 0.88764 0.82733
|
||
|
68 6PY 1.03326 0.88764 1.03326 0.82733
|
||
|
69 6PZ 0.88764 1.03326 1.03326 0.82733
|
||
|
70 7PX 1.48573 1.48573 1.52906 1.69429
|
||
|
71 7PY 1.48573 1.52906 1.48573 1.69429
|
||
|
72 7PZ 1.52906 1.48573 1.48573 1.69429
|
||
|
73 8D 0 -0.01415 0.00707 0.00707 0.00000
|
||
|
74 8D+1 0.08993 0.06530 0.08993 0.07496
|
||
|
75 8D-1 0.08993 0.08993 0.06530 0.07496
|
||
|
76 8D+2 0.00000 0.01225 -0.01225 0.00000
|
||
|
77 8D-2 0.06530 0.08993 0.08993 0.07496
|
||
|
78 9D 0 0.13740 -0.06870 -0.06870 0.00000
|
||
|
79 9D+1 -0.58594 -0.60755 -0.58594 -0.70081
|
||
|
80 9D-1 -0.58594 -0.58594 -0.60755 -0.70081
|
||
|
81 9D+2 0.00000 -0.11899 0.11899 0.00000
|
||
|
82 9D-2 -0.60755 -0.58594 -0.58594 -0.70081
|
||
|
83 10F 0 -0.13030 -0.02643 -0.02643 -0.11570
|
||
|
84 10F+1 -0.01178 0.04415 0.07979 0.07085
|
||
|
85 10F-1 -0.01178 0.07979 0.04415 0.07085
|
||
|
86 10F+2 0.00000 0.03537 -0.03537 0.00000
|
||
|
87 10F-2 0.10424 0.10424 0.10424 0.24386
|
||
|
88 10F+3 -0.04256 0.00077 -0.10301 -0.09147
|
||
|
89 10F-3 0.04256 0.10301 -0.00077 0.09147
|
||
|
90 3 H 1S 0.41919 -0.41919 -0.41919 0.28474
|
||
|
91 2S -0.55499 0.55499 0.55499 -0.21731
|
||
|
92 3S -6.43093 6.43093 6.43093 -6.42979
|
||
|
93 4S -0.71975 0.71975 0.71975 -0.47929
|
||
|
94 5PX 0.43661 -0.43661 -0.37878 0.30929
|
||
|
95 5PY 0.43661 -0.37878 -0.43661 0.30929
|
||
|
96 5PZ -0.37878 0.43661 0.43661 -0.30929
|
||
|
97 6PX -1.03326 1.03326 0.88764 -0.82733
|
||
|
98 6PY -1.03326 0.88764 1.03326 -0.82733
|
||
|
99 6PZ 0.88764 -1.03326 -1.03326 0.82733
|
||
|
100 7PX -1.48573 1.48573 1.52906 -1.69429
|
||
|
101 7PY -1.48573 1.52906 1.48573 -1.69429
|
||
|
102 7PZ 1.52906 -1.48573 -1.48573 1.69429
|
||
|
103 8D 0 -0.01415 -0.00707 -0.00707 0.00000
|
||
|
104 8D+1 -0.08993 0.06530 0.08993 -0.07496
|
||
|
105 8D-1 -0.08993 0.08993 0.06530 -0.07496
|
||
|
106 8D+2 0.00000 -0.01225 0.01225 0.00000
|
||
|
107 8D-2 0.06530 -0.08993 -0.08993 0.07496
|
||
|
108 9D 0 0.13740 0.06870 0.06870 0.00000
|
||
|
109 9D+1 0.58594 -0.60755 -0.58594 0.70081
|
||
|
110 9D-1 0.58594 -0.58594 -0.60755 0.70081
|
||
|
111 9D+2 0.00000 0.11899 -0.11899 0.00000
|
||
|
112 9D-2 -0.60755 0.58594 0.58594 -0.70081
|
||
|
113 10F 0 -0.13030 0.02643 0.02643 -0.11570
|
||
|
114 10F+1 0.01178 0.04415 0.07979 -0.07085
|
||
|
115 10F-1 0.01178 0.07979 0.04415 -0.07085
|
||
|
116 10F+2 0.00000 -0.03537 0.03537 0.00000
|
||
|
117 10F-2 0.10424 -0.10424 -0.10424 0.24386
|
||
|
118 10F+3 0.04256 0.00077 -0.10301 0.09147
|
||
|
119 10F-3 -0.04256 0.10301 -0.00077 -0.09147
|
||
|
120 4 H 1S -0.41919 0.41919 -0.41919 0.28474
|
||
|
121 2S 0.55499 -0.55499 0.55499 -0.21731
|
||
|
122 3S 6.43093 -6.43093 6.43093 -6.42979
|
||
|
123 4S 0.71975 -0.71975 0.71975 -0.47929
|
||
|
124 5PX -0.43661 0.43661 -0.37878 0.30929
|
||
|
125 5PY 0.43661 -0.37878 0.43661 -0.30929
|
||
|
126 5PZ -0.37878 0.43661 -0.43661 0.30929
|
||
|
127 6PX 1.03326 -1.03326 0.88764 -0.82733
|
||
|
128 6PY -1.03326 0.88764 -1.03326 0.82733
|
||
|
129 6PZ 0.88764 -1.03326 1.03326 -0.82733
|
||
|
130 7PX 1.48573 -1.48573 1.52906 -1.69429
|
||
|
131 7PY -1.48573 1.52906 -1.48573 1.69429
|
||
|
132 7PZ 1.52906 -1.48573 1.48573 -1.69429
|
||
|
133 8D 0 0.01415 0.00707 -0.00707 0.00000
|
||
|
134 8D+1 -0.08993 0.06530 -0.08993 0.07496
|
||
|
135 8D-1 0.08993 -0.08993 0.06530 -0.07496
|
||
|
136 8D+2 0.00000 0.01225 0.01225 0.00000
|
||
|
137 8D-2 0.06530 -0.08993 0.08993 -0.07496
|
||
|
138 9D 0 -0.13740 -0.06870 0.06870 0.00000
|
||
|
139 9D+1 0.58594 -0.60755 0.58594 -0.70081
|
||
|
140 9D-1 -0.58594 0.58594 -0.60755 0.70081
|
||
|
141 9D+2 0.00000 -0.11899 -0.11899 0.00000
|
||
|
142 9D-2 -0.60755 0.58594 -0.58594 0.70081
|
||
|
143 10F 0 -0.13030 0.02643 -0.02643 0.11570
|
||
|
144 10F+1 -0.01178 -0.04415 0.07979 -0.07085
|
||
|
145 10F-1 0.01178 0.07979 -0.04415 0.07085
|
||
|
146 10F+2 0.00000 -0.03537 -0.03537 0.00000
|
||
|
147 10F-2 -0.10424 0.10424 -0.10424 0.24386
|
||
|
148 10F+3 -0.04256 -0.00077 -0.10301 0.09147
|
||
|
149 10F-3 -0.04256 0.10301 0.00077 0.09147
|
||
|
150 5 H 1S -0.41919 -0.41919 0.41919 0.28474
|
||
|
151 2S 0.55499 0.55499 -0.55499 -0.21731
|
||
|
152 3S 6.43093 6.43093 -6.43093 -6.42979
|
||
|
153 4S 0.71975 0.71975 -0.71975 -0.47929
|
||
|
154 5PX 0.43661 0.43661 -0.37878 -0.30929
|
||
|
155 5PY -0.43661 -0.37878 0.43661 0.30929
|
||
|
156 5PZ -0.37878 -0.43661 0.43661 0.30929
|
||
|
157 6PX -1.03326 -1.03326 0.88764 0.82733
|
||
|
158 6PY 1.03326 0.88764 -1.03326 -0.82733
|
||
|
159 6PZ 0.88764 1.03326 -1.03326 -0.82733
|
||
|
160 7PX -1.48573 -1.48573 1.52906 1.69429
|
||
|
161 7PY 1.48573 1.52906 -1.48573 -1.69429
|
||
|
162 7PZ 1.52906 1.48573 -1.48573 -1.69429
|
||
|
163 8D 0 0.01415 -0.00707 0.00707 0.00000
|
||
|
164 8D+1 0.08993 0.06530 -0.08993 -0.07496
|
||
|
165 8D-1 -0.08993 -0.08993 0.06530 0.07496
|
||
|
166 8D+2 0.00000 -0.01225 -0.01225 0.00000
|
||
|
167 8D-2 0.06530 0.08993 -0.08993 -0.07496
|
||
|
168 9D 0 -0.13740 0.06870 -0.06870 0.00000
|
||
|
169 9D+1 -0.58594 -0.60755 0.58594 0.70081
|
||
|
170 9D-1 0.58594 0.58594 -0.60755 -0.70081
|
||
|
171 9D+2 0.00000 0.11899 0.11899 0.00000
|
||
|
172 9D-2 -0.60755 -0.58594 0.58594 0.70081
|
||
|
173 10F 0 -0.13030 -0.02643 0.02643 0.11570
|
||
|
174 10F+1 0.01178 -0.04415 0.07979 0.07085
|
||
|
175 10F-1 -0.01178 0.07979 -0.04415 -0.07085
|
||
|
176 10F+2 0.00000 0.03537 0.03537 0.00000
|
||
|
177 10F-2 -0.10424 -0.10424 0.10424 0.24386
|
||
|
178 10F+3 0.04256 -0.00077 -0.10301 -0.09147
|
||
|
179 10F-3 0.04256 0.10301 0.00077 -0.09147
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07533
|
||
|
2 2S -0.15115 0.28826
|
||
|
3 3S 0.15272 -0.30707 0.35691
|
||
|
4 4S 0.00043 -0.00377 0.03733 0.03735
|
||
|
5 5S 0.03126 -0.06589 0.14341 0.08285 0.19526
|
||
|
6 6S 0.00313 -0.00730 0.02131 0.01524 0.03496
|
||
|
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 0.00112 -0.00242 0.00457 0.00226 0.00545
|
||
|
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
|
||
|
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158 6PY -0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
159 6PZ 0.00003 -0.00005 0.00000 0.00000 0.00000
|
||
|
160 7PX 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
161 7PY 0.00001 -0.00005 0.00000 0.00000 0.00000
|
||
|
162 7PZ 0.00005 -0.00009 0.00000 0.00000 0.00000
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
165 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 9D 0 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 137 138 139 140
|
||
|
136 8D+2 0.00000
|
||
|
137 8D-2 0.00000 0.00000
|
||
|
138 9D 0 0.00000 0.00000 0.00000
|
||
|
139 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 5 H 1S 0.00000 0.00000 -0.00004 -0.00001 0.00001
|
||
|
151 2S 0.00000 0.00001 -0.00010 -0.00002 0.00002
|
||
|
152 3S 0.00000 0.00002 -0.00018 -0.00005 0.00005
|
||
|
153 4S 0.00000 0.00001 -0.00009 -0.00005 0.00005
|
||
|
154 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
155 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
156 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
157 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
158 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
159 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
160 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
161 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
162 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
165 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
141 142 143 144 145
|
||
|
141 9D+2 0.00000
|
||
|
142 9D-2 0.00000 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 5 H 1S 0.00000 -0.00005 0.00000 -0.00001 0.00001
|
||
|
151 2S 0.00000 -0.00014 0.00000 -0.00001 0.00001
|
||
|
152 3S 0.00000 -0.00024 -0.00001 -0.00003 0.00003
|
||
|
153 4S 0.00000 -0.00010 0.00000 -0.00001 0.00001
|
||
|
154 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
155 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
156 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
157 6PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
158 6PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
159 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
160 7PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
161 7PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
162 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
165 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 147 148 149 150
|
||
|
146 10F+2 0.00000
|
||
|
147 10F-2 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
150 5 H 1S 0.00000 -0.00001 -0.00001 -0.00001 0.00488
|
||
|
151 2S 0.00000 -0.00001 -0.00003 -0.00003 0.01272
|
||
|
152 3S 0.00000 -0.00002 -0.00005 -0.00005 0.02226
|
||
|
153 4S 0.00000 -0.00001 -0.00003 -0.00003 0.01019
|
||
|
154 5PX 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
155 5PY 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
156 5PZ 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
157 6PX 0.00000 0.00000 0.00000 0.00000 -0.00049
|
||
|
158 6PY 0.00000 0.00000 0.00000 0.00000 0.00049
|
||
|
159 6PZ 0.00000 0.00000 0.00000 0.00000 0.00049
|
||
|
160 7PX 0.00000 0.00000 0.00000 0.00000 -0.00106
|
||
|
161 7PY 0.00000 0.00000 0.00000 0.00000 0.00106
|
||
|
162 7PZ 0.00000 0.00000 0.00000 0.00000 0.00106
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
165 8D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
151 152 153 154 155
|
||
|
151 2S 0.03316
|
||
|
152 3S 0.05808 0.10214
|
||
|
153 4S 0.02664 0.04725 0.02230
|
||
|
154 5PX -0.00033 -0.00057 -0.00026 0.00000
|
||
|
155 5PY 0.00033 0.00057 0.00026 0.00000 0.00000
|
||
|
156 5PZ 0.00033 0.00057 0.00026 0.00000 0.00000
|
||
|
157 6PX -0.00127 -0.00220 -0.00099 0.00001 -0.00001
|
||
|
158 6PY 0.00127 0.00220 0.00099 -0.00001 0.00001
|
||
|
159 6PZ 0.00127 0.00220 0.00099 -0.00001 0.00001
|
||
|
160 7PX -0.00277 -0.00487 -0.00224 0.00003 -0.00003
|
||
|
161 7PY 0.00277 0.00487 0.00224 -0.00003 0.00003
|
||
|
162 7PZ 0.00277 0.00487 0.00224 -0.00003 0.00003
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 -0.00010 -0.00017 -0.00008 0.00000 0.00000
|
||
|
165 8D-1 0.00010 0.00017 0.00008 0.00000 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 -0.00010 -0.00017 -0.00008 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 -0.00015 -0.00025 -0.00010 0.00000 0.00000
|
||
|
170 9D-1 0.00015 0.00025 0.00010 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 -0.00015 -0.00025 -0.00010 0.00000 0.00000
|
||
|
173 10F 0 0.00002 0.00004 0.00002 0.00000 0.00000
|
||
|
174 10F+1 0.00001 0.00003 0.00001 0.00000 0.00000
|
||
|
175 10F-1 -0.00001 -0.00003 -0.00001 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00002 0.00004 0.00002 0.00000 0.00000
|
||
|
178 10F+3 -0.00002 -0.00003 -0.00002 0.00000 0.00000
|
||
|
179 10F-3 -0.00002 -0.00003 -0.00002 0.00000 0.00000
|
||
|
156 157 158 159 160
|
||
|
156 5PZ 0.00000
|
||
|
157 6PX -0.00001 0.00005
|
||
|
158 6PY 0.00001 -0.00005 0.00005
|
||
|
159 6PZ 0.00001 -0.00005 0.00005 0.00005
|
||
|
160 7PX -0.00003 0.00011 -0.00010 -0.00010 0.00024
|
||
|
161 7PY 0.00003 -0.00010 0.00011 0.00010 -0.00023
|
||
|
162 7PZ 0.00003 -0.00010 0.00010 0.00011 -0.00023
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
165 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00001 0.00000 -0.00001 0.00001
|
||
|
170 9D-1 0.00000 0.00000 0.00001 0.00001 -0.00001
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00001 -0.00001 0.00000 0.00001
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
161 162 163 164 165
|
||
|
161 7PY 0.00024
|
||
|
162 7PZ 0.00023 0.00024
|
||
|
163 8D 0 0.00000 0.00000 0.00000
|
||
|
164 8D+1 -0.00001 -0.00001 0.00000 0.00000
|
||
|
165 8D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 167 168 169 170
|
||
|
166 8D+2 0.00000
|
||
|
167 8D-2 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 172 173 174 175
|
||
|
171 9D+2 0.00000
|
||
|
172 9D-2 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 177 178 179
|
||
|
176 10F+2 0.00000
|
||
|
177 10F-2 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07533
|
||
|
2 2S -0.15115 0.28826
|
||
|
3 3S 0.15272 -0.30707 0.35691
|
||
|
4 4S 0.00043 -0.00377 0.03733 0.03735
|
||
|
5 5S 0.03126 -0.06589 0.14341 0.08285 0.19526
|
||
|
6 6S 0.00313 -0.00730 0.02131 0.01524 0.03496
|
||
|
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
|
||
|
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137 8D-2 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
138 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
139 9D+1 -0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
140 9D-1 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
142 9D-2 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 5 H 1S 0.00007 -0.00028 0.00000 -0.00001 0.00001
|
||
|
151 2S 0.00020 -0.00075 -0.00001 -0.00002 0.00002
|
||
|
152 3S 0.00047 -0.00146 -0.00002 -0.00004 0.00004
|
||
|
153 4S 0.00036 -0.00084 -0.00001 -0.00002 0.00002
|
||
|
154 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
155 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
156 5PZ 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
157 6PX 0.00002 0.00001 0.00000 0.00000 0.00000
|
||
|
158 6PY -0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
159 6PZ 0.00003 -0.00005 0.00000 0.00000 0.00000
|
||
|
160 7PX 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
161 7PY 0.00001 -0.00005 0.00000 0.00000 0.00000
|
||
|
162 7PZ 0.00005 -0.00009 0.00000 0.00000 0.00000
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
165 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 9D 0 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 137 138 139 140
|
||
|
136 8D+2 0.00000
|
||
|
137 8D-2 0.00000 0.00000
|
||
|
138 9D 0 0.00000 0.00000 0.00000
|
||
|
139 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
140 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
141 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
142 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 5 H 1S 0.00000 0.00000 -0.00004 -0.00001 0.00001
|
||
|
151 2S 0.00000 0.00001 -0.00010 -0.00002 0.00002
|
||
|
152 3S 0.00000 0.00002 -0.00018 -0.00005 0.00005
|
||
|
153 4S 0.00000 0.00001 -0.00009 -0.00005 0.00005
|
||
|
154 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
155 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
156 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
157 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
158 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
159 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
160 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
161 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
162 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
165 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
141 142 143 144 145
|
||
|
141 9D+2 0.00000
|
||
|
142 9D-2 0.00000 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 5 H 1S 0.00000 -0.00005 0.00000 -0.00001 0.00001
|
||
|
151 2S 0.00000 -0.00014 0.00000 -0.00001 0.00001
|
||
|
152 3S 0.00000 -0.00024 -0.00001 -0.00003 0.00003
|
||
|
153 4S 0.00000 -0.00010 0.00000 -0.00001 0.00001
|
||
|
154 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
155 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
156 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
157 6PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
158 6PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
159 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
160 7PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
161 7PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
162 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
165 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 147 148 149 150
|
||
|
146 10F+2 0.00000
|
||
|
147 10F-2 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
150 5 H 1S 0.00000 -0.00001 -0.00001 -0.00001 0.00488
|
||
|
151 2S 0.00000 -0.00001 -0.00003 -0.00003 0.01272
|
||
|
152 3S 0.00000 -0.00002 -0.00005 -0.00005 0.02226
|
||
|
153 4S 0.00000 -0.00001 -0.00003 -0.00003 0.01019
|
||
|
154 5PX 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
155 5PY 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
156 5PZ 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
157 6PX 0.00000 0.00000 0.00000 0.00000 -0.00049
|
||
|
158 6PY 0.00000 0.00000 0.00000 0.00000 0.00049
|
||
|
159 6PZ 0.00000 0.00000 0.00000 0.00000 0.00049
|
||
|
160 7PX 0.00000 0.00000 0.00000 0.00000 -0.00106
|
||
|
161 7PY 0.00000 0.00000 0.00000 0.00000 0.00106
|
||
|
162 7PZ 0.00000 0.00000 0.00000 0.00000 0.00106
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
165 8D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00004
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
151 152 153 154 155
|
||
|
151 2S 0.03316
|
||
|
152 3S 0.05808 0.10214
|
||
|
153 4S 0.02664 0.04725 0.02230
|
||
|
154 5PX -0.00033 -0.00057 -0.00026 0.00000
|
||
|
155 5PY 0.00033 0.00057 0.00026 0.00000 0.00000
|
||
|
156 5PZ 0.00033 0.00057 0.00026 0.00000 0.00000
|
||
|
157 6PX -0.00127 -0.00220 -0.00099 0.00001 -0.00001
|
||
|
158 6PY 0.00127 0.00220 0.00099 -0.00001 0.00001
|
||
|
159 6PZ 0.00127 0.00220 0.00099 -0.00001 0.00001
|
||
|
160 7PX -0.00277 -0.00487 -0.00224 0.00003 -0.00003
|
||
|
161 7PY 0.00277 0.00487 0.00224 -0.00003 0.00003
|
||
|
162 7PZ 0.00277 0.00487 0.00224 -0.00003 0.00003
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 -0.00010 -0.00017 -0.00008 0.00000 0.00000
|
||
|
165 8D-1 0.00010 0.00017 0.00008 0.00000 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 -0.00010 -0.00017 -0.00008 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 -0.00015 -0.00025 -0.00010 0.00000 0.00000
|
||
|
170 9D-1 0.00015 0.00025 0.00010 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 -0.00015 -0.00025 -0.00010 0.00000 0.00000
|
||
|
173 10F 0 0.00002 0.00004 0.00002 0.00000 0.00000
|
||
|
174 10F+1 0.00001 0.00003 0.00001 0.00000 0.00000
|
||
|
175 10F-1 -0.00001 -0.00003 -0.00001 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00002 0.00004 0.00002 0.00000 0.00000
|
||
|
178 10F+3 -0.00002 -0.00003 -0.00002 0.00000 0.00000
|
||
|
179 10F-3 -0.00002 -0.00003 -0.00002 0.00000 0.00000
|
||
|
156 157 158 159 160
|
||
|
156 5PZ 0.00000
|
||
|
157 6PX -0.00001 0.00005
|
||
|
158 6PY 0.00001 -0.00005 0.00005
|
||
|
159 6PZ 0.00001 -0.00005 0.00005 0.00005
|
||
|
160 7PX -0.00003 0.00011 -0.00010 -0.00010 0.00024
|
||
|
161 7PY 0.00003 -0.00010 0.00011 0.00010 -0.00023
|
||
|
162 7PZ 0.00003 -0.00010 0.00010 0.00011 -0.00023
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
165 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00001 0.00000 -0.00001 0.00001
|
||
|
170 9D-1 0.00000 0.00000 0.00001 0.00001 -0.00001
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00001 -0.00001 0.00000 0.00001
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
161 162 163 164 165
|
||
|
161 7PY 0.00024
|
||
|
162 7PZ 0.00023 0.00024
|
||
|
163 8D 0 0.00000 0.00000 0.00000
|
||
|
164 8D+1 -0.00001 -0.00001 0.00000 0.00000
|
||
|
165 8D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 167 168 169 170
|
||
|
166 8D+2 0.00000
|
||
|
167 8D-2 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 172 173 174 175
|
||
|
171 9D+2 0.00000
|
||
|
172 9D-2 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 177 178 179
|
||
|
176 10F+2 0.00000
|
||
|
177 10F-2 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 2.15065
|
||
|
2 2S -0.07088 0.57652
|
||
|
3 3S -0.08470 0.56004 0.71382
|
||
|
4 4S 0.00008 -0.00362 -0.05306 0.07471
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|
||
|
159 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
160 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
161 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
162 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
165 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 152 153 154 155
|
||
|
151 2S 0.06632
|
||
|
152 3S 0.09256 0.20429
|
||
|
153 4S 0.02497 0.07740 0.04460
|
||
|
154 5PX 0.00000 0.00000 0.00000 0.00001
|
||
|
155 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
156 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
157 6PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
158 6PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
159 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
160 7PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
161 7PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
162 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
165 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
156 157 158 159 160
|
||
|
156 5PZ 0.00001
|
||
|
157 6PX 0.00000 0.00011
|
||
|
158 6PY 0.00000 0.00000 0.00011
|
||
|
159 6PZ 0.00002 0.00000 0.00000 0.00011
|
||
|
160 7PX 0.00000 0.00016 0.00000 0.00000 0.00048
|
||
|
161 7PY 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
162 7PZ 0.00002 0.00000 0.00000 0.00016 0.00000
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
165 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
161 162 163 164 165
|
||
|
161 7PY 0.00048
|
||
|
162 7PZ 0.00000 0.00048
|
||
|
163 8D 0 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
165 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
166 167 168 169 170
|
||
|
166 8D+2 0.00000
|
||
|
167 8D-2 0.00000 0.00000
|
||
|
168 9D 0 0.00000 0.00000 0.00000
|
||
|
169 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
170 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
172 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
171 172 173 174 175
|
||
|
171 9D+2 0.00000
|
||
|
172 9D-2 0.00000 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
176 177 178 179
|
||
|
176 10F+2 0.00000
|
||
|
177 10F-2 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Si 1S 1.99956 0.99978 0.99978 0.00000
|
||
|
2 2S 1.01162 0.50581 0.50581 0.00000
|
||
|
3 3S 0.94041 0.47020 0.47020 0.00000
|
||
|
4 4S 0.28138 0.14069 0.14069 0.00000
|
||
|
5 5S 0.74169 0.37084 0.37084 0.00000
|
||
|
6 6S 0.14145 0.07072 0.07072 0.00000
|
||
|
7 7PX 2.13083 1.06541 1.06541 0.00000
|
||
|
8 7PY 2.13083 1.06541 1.06541 0.00000
|
||
|
9 7PZ 2.13083 1.06541 1.06541 0.00000
|
||
|
10 8PX -0.13621 -0.06810 -0.06810 0.00000
|
||
|
11 8PY -0.13621 -0.06810 -0.06810 0.00000
|
||
|
12 8PZ -0.13621 -0.06810 -0.06810 0.00000
|
||
|
13 9PX 0.26227 0.13114 0.13114 0.00000
|
||
|
14 9PY 0.26227 0.13114 0.13114 0.00000
|
||
|
15 9PZ 0.26227 0.13114 0.13114 0.00000
|
||
|
16 10PX 0.37408 0.18704 0.18704 0.00000
|
||
|
17 10PY 0.37408 0.18704 0.18704 0.00000
|
||
|
18 10PZ 0.37408 0.18704 0.18704 0.00000
|
||
|
19 11PX 0.05147 0.02574 0.02574 0.00000
|
||
|
20 11PY 0.05147 0.02574 0.02574 0.00000
|
||
|
21 11PZ 0.05147 0.02574 0.02574 0.00000
|
||
|
22 12D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
23 12D+1 0.02260 0.01130 0.01130 0.00000
|
||
|
24 12D-1 0.02260 0.01130 0.01130 0.00000
|
||
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
26 12D-2 0.02260 0.01130 0.01130 0.00000
|
||
|
27 13D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
28 13D+1 0.03973 0.01986 0.01986 0.00000
|
||
|
29 13D-1 0.03973 0.01986 0.01986 0.00000
|
||
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
31 13D-2 0.03973 0.01986 0.01986 0.00000
|
||
|
32 14D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
33 14D+1 0.01597 0.00798 0.00798 0.00000
|
||
|
34 14D-1 0.01597 0.00798 0.00798 0.00000
|
||
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
36 14D-2 0.01597 0.00798 0.00798 0.00000
|
||
|
37 15F 0 0.00062 0.00031 0.00031 0.00000
|
||
|
38 15F+1 0.00023 0.00012 0.00012 0.00000
|
||
|
39 15F-1 0.00023 0.00012 0.00012 0.00000
|
||
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
41 15F-2 0.00561 0.00281 0.00281 0.00000
|
||
|
42 15F+3 0.00039 0.00019 0.00019 0.00000
|
||
|
43 15F-3 0.00039 0.00019 0.00019 0.00000
|
||
|
44 16F 0 0.00203 0.00101 0.00101 0.00000
|
||
|
45 16F+1 0.00076 0.00038 0.00038 0.00000
|
||
|
46 16F-1 0.00076 0.00038 0.00038 0.00000
|
||
|
47 16F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
48 16F-2 0.00462 0.00231 0.00231 0.00000
|
||
|
49 16F+3 0.00127 0.00063 0.00063 0.00000
|
||
|
50 16F-3 0.00127 0.00063 0.00063 0.00000
|
||
|
51 17G 0 0.00048 0.00024 0.00024 0.00000
|
||
|
52 17G+1 0.00007 0.00004 0.00004 0.00000
|
||
|
53 17G-1 0.00007 0.00004 0.00004 0.00000
|
||
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
|
||
|
55 17G-2 0.00059 0.00030 0.00030 0.00000
|
||
|
56 17G+3 0.00052 0.00026 0.00026 0.00000
|
||
|
57 17G-3 0.00052 0.00026 0.00026 0.00000
|
||
|
58 17G+4 0.00034 0.00017 0.00017 0.00000
|
||
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
||
|
60 2 H 1S 0.06227 0.03113 0.03113 0.00000
|
||
|
61 2S 0.28506 0.14253 0.14253 0.00000
|
||
|
62 3S 0.58377 0.29188 0.29188 0.00000
|
||
|
63 4S 0.19475 0.09738 0.09738 0.00000
|
||
|
64 5PX 0.00019 0.00010 0.00010 0.00000
|
||
|
65 5PY 0.00019 0.00010 0.00010 0.00000
|
||
|
66 5PZ 0.00019 0.00010 0.00010 0.00000
|
||
|
67 6PX 0.00176 0.00088 0.00088 0.00000
|
||
|
68 6PY 0.00176 0.00088 0.00088 0.00000
|
||
|
69 6PZ 0.00176 0.00088 0.00088 0.00000
|
||
|
70 7PX 0.00423 0.00211 0.00211 0.00000
|
||
|
71 7PY 0.00423 0.00211 0.00211 0.00000
|
||
|
72 7PZ 0.00423 0.00211 0.00211 0.00000
|
||
|
73 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
74 8D+1 0.00002 0.00001 0.00001 0.00000
|
||
|
75 8D-1 0.00002 0.00001 0.00001 0.00000
|
||
|
76 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
77 8D-2 0.00002 0.00001 0.00001 0.00000
|
||
|
78 9D 0 0.00008 0.00004 0.00004 0.00000
|
||
|
79 9D+1 0.00019 0.00010 0.00010 0.00000
|
||
|
80 9D-1 0.00019 0.00010 0.00010 0.00000
|
||
|
81 9D+2 0.00008 0.00004 0.00004 0.00000
|
||
|
82 9D-2 0.00019 0.00010 0.00010 0.00000
|
||
|
83 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
84 10F+1 0.00001 0.00000 0.00000 0.00000
|
||
|
85 10F-1 0.00001 0.00000 0.00000 0.00000
|
||
|
86 10F+2 0.00001 0.00000 0.00000 0.00000
|
||
|
87 10F-2 0.00001 0.00000 0.00000 0.00000
|
||
|
88 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
89 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
90 3 H 1S 0.06227 0.03113 0.03113 0.00000
|
||
|
91 2S 0.28506 0.14253 0.14253 0.00000
|
||
|
92 3S 0.58377 0.29188 0.29188 0.00000
|
||
|
93 4S 0.19475 0.09738 0.09738 0.00000
|
||
|
94 5PX 0.00019 0.00010 0.00010 0.00000
|
||
|
95 5PY 0.00019 0.00010 0.00010 0.00000
|
||
|
96 5PZ 0.00019 0.00010 0.00010 0.00000
|
||
|
97 6PX 0.00176 0.00088 0.00088 0.00000
|
||
|
98 6PY 0.00176 0.00088 0.00088 0.00000
|
||
|
99 6PZ 0.00176 0.00088 0.00088 0.00000
|
||
|
100 7PX 0.00423 0.00211 0.00211 0.00000
|
||
|
101 7PY 0.00423 0.00211 0.00211 0.00000
|
||
|
102 7PZ 0.00423 0.00211 0.00211 0.00000
|
||
|
103 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
104 8D+1 0.00002 0.00001 0.00001 0.00000
|
||
|
105 8D-1 0.00002 0.00001 0.00001 0.00000
|
||
|
106 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
107 8D-2 0.00002 0.00001 0.00001 0.00000
|
||
|
108 9D 0 0.00008 0.00004 0.00004 0.00000
|
||
|
109 9D+1 0.00019 0.00010 0.00010 0.00000
|
||
|
110 9D-1 0.00019 0.00010 0.00010 0.00000
|
||
|
111 9D+2 0.00008 0.00004 0.00004 0.00000
|
||
|
112 9D-2 0.00019 0.00010 0.00010 0.00000
|
||
|
113 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
114 10F+1 0.00001 0.00000 0.00000 0.00000
|
||
|
115 10F-1 0.00001 0.00000 0.00000 0.00000
|
||
|
116 10F+2 0.00001 0.00000 0.00000 0.00000
|
||
|
117 10F-2 0.00001 0.00000 0.00000 0.00000
|
||
|
118 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
119 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
120 4 H 1S 0.06227 0.03113 0.03113 0.00000
|
||
|
121 2S 0.28506 0.14253 0.14253 0.00000
|
||
|
122 3S 0.58377 0.29188 0.29188 0.00000
|
||
|
123 4S 0.19475 0.09738 0.09738 0.00000
|
||
|
124 5PX 0.00019 0.00010 0.00010 0.00000
|
||
|
125 5PY 0.00019 0.00010 0.00010 0.00000
|
||
|
126 5PZ 0.00019 0.00010 0.00010 0.00000
|
||
|
127 6PX 0.00176 0.00088 0.00088 0.00000
|
||
|
128 6PY 0.00176 0.00088 0.00088 0.00000
|
||
|
129 6PZ 0.00176 0.00088 0.00088 0.00000
|
||
|
130 7PX 0.00423 0.00211 0.00211 0.00000
|
||
|
131 7PY 0.00423 0.00211 0.00211 0.00000
|
||
|
132 7PZ 0.00423 0.00211 0.00211 0.00000
|
||
|
133 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
134 8D+1 0.00002 0.00001 0.00001 0.00000
|
||
|
135 8D-1 0.00002 0.00001 0.00001 0.00000
|
||
|
136 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
137 8D-2 0.00002 0.00001 0.00001 0.00000
|
||
|
138 9D 0 0.00008 0.00004 0.00004 0.00000
|
||
|
139 9D+1 0.00019 0.00010 0.00010 0.00000
|
||
|
140 9D-1 0.00019 0.00010 0.00010 0.00000
|
||
|
141 9D+2 0.00008 0.00004 0.00004 0.00000
|
||
|
142 9D-2 0.00019 0.00010 0.00010 0.00000
|
||
|
143 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
144 10F+1 0.00001 0.00000 0.00000 0.00000
|
||
|
145 10F-1 0.00001 0.00000 0.00000 0.00000
|
||
|
146 10F+2 0.00001 0.00000 0.00000 0.00000
|
||
|
147 10F-2 0.00001 0.00000 0.00000 0.00000
|
||
|
148 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
149 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
150 5 H 1S 0.06227 0.03113 0.03113 0.00000
|
||
|
151 2S 0.28506 0.14253 0.14253 0.00000
|
||
|
152 3S 0.58377 0.29188 0.29188 0.00000
|
||
|
153 4S 0.19475 0.09738 0.09738 0.00000
|
||
|
154 5PX 0.00019 0.00010 0.00010 0.00000
|
||
|
155 5PY 0.00019 0.00010 0.00010 0.00000
|
||
|
156 5PZ 0.00019 0.00010 0.00010 0.00000
|
||
|
157 6PX 0.00176 0.00088 0.00088 0.00000
|
||
|
158 6PY 0.00176 0.00088 0.00088 0.00000
|
||
|
159 6PZ 0.00176 0.00088 0.00088 0.00000
|
||
|
160 7PX 0.00423 0.00211 0.00211 0.00000
|
||
|
161 7PY 0.00423 0.00211 0.00211 0.00000
|
||
|
162 7PZ 0.00423 0.00211 0.00211 0.00000
|
||
|
163 8D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
164 8D+1 0.00002 0.00001 0.00001 0.00000
|
||
|
165 8D-1 0.00002 0.00001 0.00001 0.00000
|
||
|
166 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
167 8D-2 0.00002 0.00001 0.00001 0.00000
|
||
|
168 9D 0 0.00008 0.00004 0.00004 0.00000
|
||
|
169 9D+1 0.00019 0.00010 0.00010 0.00000
|
||
|
170 9D-1 0.00019 0.00010 0.00010 0.00000
|
||
|
171 9D+2 0.00008 0.00004 0.00004 0.00000
|
||
|
172 9D-2 0.00019 0.00010 0.00010 0.00000
|
||
|
173 10F 0 0.00000 0.00000 0.00000 0.00000
|
||
|
174 10F+1 0.00001 0.00000 0.00000 0.00000
|
||
|
175 10F-1 0.00001 0.00000 0.00000 0.00000
|
||
|
176 10F+2 0.00001 0.00000 0.00000 0.00000
|
||
|
177 10F-2 0.00001 0.00000 0.00000 0.00000
|
||
|
178 10F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
179 10F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4 5
|
||
|
1 Si 11.781297 0.409451 0.409451 0.409451 0.409451
|
||
|
2 H 0.409451 0.795894 -0.020040 -0.020040 -0.020040
|
||
|
3 H 0.409451 -0.020040 0.795894 -0.020040 -0.020040
|
||
|
4 H 0.409451 -0.020040 -0.020040 0.795894 -0.020040
|
||
|
5 H 0.409451 -0.020040 -0.020040 -0.020040 0.795894
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3 4 5
|
||
|
1 Si 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Si 0.580897 0.000000
|
||
|
2 H -0.145224 0.000000
|
||
|
3 H -0.145224 0.000000
|
||
|
4 H -0.145224 0.000000
|
||
|
5 H -0.145224 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Si 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 68.8054
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -16.7747 YY= -16.7747 ZZ= -16.7747
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.0000 XYZ= -1.4830
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -43.1549 YYYY= -43.1549 ZZZZ= -43.1549 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -14.2471 XXZZ= -14.2471 YYZZ= -14.2471
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 2.130182261446D+01 E-N=-7.368757152606D+02 KE= 2.912738513443D+02
|
||
|
Symmetry A KE= 2.130820691848D+02
|
||
|
Symmetry B1 KE= 2.606392738648D+01
|
||
|
Symmetry B2 KE= 2.606392738648D+01
|
||
|
Symmetry B3 KE= 2.606392738648D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -68.772085 92.240185
|
||
|
2 (A1)--O -6.122060 13.236300
|
||
|
3 (T2)--O -4.228248 12.196745
|
||
|
4 (T2)--O -4.228248 12.196745
|
||
|
5 (T2)--O -4.228248 12.196745
|
||
|
6 (A1)--O -0.729608 1.064550
|
||
|
7 (T2)--O -0.486130 0.835219
|
||
|
8 (T2)--O -0.486130 0.835219
|
||
|
9 (T2)--O -0.486130 0.835219
|
||
|
10 (T2)--V 0.122271 0.250369
|
||
|
11 (T2)--V 0.122271 0.250369
|
||
|
12 (T2)--V 0.122271 0.250369
|
||
|
13 (A1)--V 0.145646 0.573944
|
||
|
14 (T2)--V 0.212801 0.569633
|
||
|
15 (T2)--V 0.212801 0.569633
|
||
|
16 (T2)--V 0.212801 0.569633
|
||
|
17 (E)--V 0.260769 0.429145
|
||
|
18 (E)--V 0.260769 0.429145
|
||
|
19 (A1)--V 0.318476 0.434312
|
||
|
20 (T2)--V 0.328962 0.553861
|
||
|
21 (T2)--V 0.328962 0.553861
|
||
|
22 (T2)--V 0.328962 0.553861
|
||
|
23 (A1)--V 0.460805 1.398207
|
||
|
24 (T2)--V 0.548904 0.840074
|
||
|
25 (T2)--V 0.548904 0.840074
|
||
|
26 (T2)--V 0.548904 0.840074
|
||
|
27 (T1)--V 0.675705 0.823780
|
||
|
28 (T1)--V 0.675705 0.823780
|
||
|
29 (T1)--V 0.675705 0.823780
|
||
|
30 (T2)--V 0.758176 1.356847
|
||
|
31 (T2)--V 0.758176 1.356847
|
||
|
32 (T2)--V 0.758176 1.356847
|
||
|
33 (E)--V 0.781834 1.160458
|
||
|
34 (E)--V 0.781834 1.160458
|
||
|
35 (T2)--V 0.861832 1.110748
|
||
|
36 (T2)--V 0.861832 1.110748
|
||
|
37 (T2)--V 0.861832 1.110748
|
||
|
38 (A1)--V 0.913509 1.246674
|
||
|
39 (T2)--V 0.977202 1.456115
|
||
|
40 (T2)--V 0.977202 1.456115
|
||
|
41 (T2)--V 0.977202 1.456115
|
||
|
42 (T1)--V 1.048742 1.124728
|
||
|
43 (T1)--V 1.048742 1.124728
|
||
|
44 (T1)--V 1.048742 1.124728
|
||
|
45 (E)--V 1.103439 1.323487
|
||
|
46 (E)--V 1.103439 1.323487
|
||
|
47 (A1)--V 1.163793 1.863822
|
||
|
48 (T2)--V 1.206853 1.664388
|
||
|
49 (T2)--V 1.206853 1.664388
|
||
|
50 (T2)--V 1.206853 1.664388
|
||
|
51 (A1)--V 1.380563 2.810151
|
||
|
52 (T2)--V 1.481452 2.655184
|
||
|
53 (T2)--V 1.481452 2.655184
|
||
|
54 (T2)--V 1.481452 2.655184
|
||
|
55 (T2)--V 1.816912 2.362458
|
||
|
56 (T2)--V 1.816912 2.362458
|
||
|
57 (T2)--V 1.816912 2.362458
|
||
|
58 (T1)--V 1.979312 2.403942
|
||
|
59 (T1)--V 1.979312 2.403942
|
||
|
60 (T1)--V 1.979312 2.403942
|
||
|
61 (E)--V 2.012826 2.343006
|
||
|
62 (E)--V 2.012826 2.343006
|
||
|
63 (A1)--V 2.062085 2.599523
|
||
|
64 (T2)--V 2.217666 2.752337
|
||
|
65 (T2)--V 2.217666 2.752337
|
||
|
66 (T2)--V 2.217666 2.752337
|
||
|
67 (E)--V 2.281749 3.402557
|
||
|
68 (E)--V 2.281749 3.402557
|
||
|
69 (A1)--V 2.290547 2.799230
|
||
|
70 (T1)--V 2.307514 2.513083
|
||
|
71 (T1)--V 2.307514 2.513083
|
||
|
72 (T1)--V 2.307514 2.513083
|
||
|
73 (T2)--V 2.465125 2.941031
|
||
|
74 (T2)--V 2.465125 2.941031
|
||
|
75 (T2)--V 2.465125 2.941031
|
||
|
76 (T2)--V 2.510629 4.011085
|
||
|
77 (T2)--V 2.510629 4.011085
|
||
|
78 (T2)--V 2.510629 4.011085
|
||
|
79 (T1)--V 2.532478 2.848522
|
||
|
80 (T1)--V 2.532478 2.848522
|
||
|
81 (T1)--V 2.532478 2.848522
|
||
|
82 (T2)--V 2.629133 2.882588
|
||
|
83 (T2)--V 2.629133 2.882588
|
||
|
84 (T2)--V 2.629133 2.882588
|
||
|
85 (E)--V 2.629642 2.919246
|
||
|
86 (E)--V 2.629642 2.919246
|
||
|
87 (A1)--V 2.744434 3.071670
|
||
|
88 (T1)--V 2.867878 3.090903
|
||
|
89 (T1)--V 2.867878 3.090903
|
||
|
90 (T1)--V 2.867878 3.090903
|
||
|
91 (T2)--V 2.935780 3.191680
|
||
|
92 (T2)--V 2.935780 3.191680
|
||
|
93 (T2)--V 2.935780 3.191680
|
||
|
94 (T2)--V 3.073133 4.062987
|
||
|
95 (T2)--V 3.073133 4.062987
|
||
|
96 (T2)--V 3.073133 4.062987
|
||
|
97 (E)--V 3.187070 3.418840
|
||
|
98 (E)--V 3.187070 3.418840
|
||
|
99 (E)--V 3.416633 3.646083
|
||
|
100 (E)--V 3.416633 3.646083
|
||
|
101 (T2)--V 3.538278 3.938688
|
||
|
102 (T2)--V 3.538278 3.938688
|
||
|
103 (T2)--V 3.538278 3.938688
|
||
|
104 (A1)--V 3.647158 4.464714
|
||
|
105 (T2)--V 3.761804 4.854933
|
||
|
106 (T2)--V 3.761804 4.854933
|
||
|
107 (T2)--V 3.761804 4.854933
|
||
|
108 (T1)--V 3.859065 4.344583
|
||
|
109 (T1)--V 3.859065 4.344583
|
||
|
110 (T1)--V 3.859065 4.344583
|
||
|
111 (A1)--V 3.872890 5.861056
|
||
|
112 (A2)--V 6.077467 6.287478
|
||
|
113 (T1)--V 6.085900 6.307799
|
||
|
114 (T1)--V 6.085900 6.307799
|
||
|
115 (T1)--V 6.085900 6.307799
|
||
|
116 (T2)--V 6.138687 6.377009
|
||
|
117 (T2)--V 6.138687 6.377009
|
||
|
118 (T2)--V 6.138687 6.377009
|
||
|
119 (A1)--V 6.265855 6.522762
|
||
|
120 (T2)--V 6.297279 6.726518
|
||
|
121 (T2)--V 6.297279 6.726518
|
||
|
122 (T2)--V 6.297279 6.726518
|
||
|
123 (T1)--V 6.463710 6.726604
|
||
|
124 (T1)--V 6.463710 6.726604
|
||
|
125 (T1)--V 6.463710 6.726604
|
||
|
126 (E)--V 6.471174 6.862454
|
||
|
127 (E)--V 6.471174 6.862454
|
||
|
128 (T2)--V 6.608971 7.059866
|
||
|
129 (T2)--V 6.608971 7.059866
|
||
|
130 (T2)--V 6.608971 7.059866
|
||
|
131 (A1)--V 6.656103 7.508483
|
||
|
132 (T2)--V 6.741977 7.477332
|
||
|
133 (T2)--V 6.741977 7.477332
|
||
|
134 (T2)--V 6.741977 7.477332
|
||
|
135 (E)--V 6.977088 7.285181
|
||
|
136 (E)--V 6.977088 7.285181
|
||
|
137 (T1)--V 7.091075 7.570954
|
||
|
138 (T1)--V 7.091075 7.570954
|
||
|
139 (T1)--V 7.091075 7.570954
|
||
|
140 (T2)--V 7.625615 9.766433
|
||
|
141 (T2)--V 7.625615 9.766433
|
||
|
142 (T2)--V 7.625615 9.766433
|
||
|
143 (A1)--V 7.898724 10.047056
|
||
|
144 (T2)--V 8.025193 9.202351
|
||
|
145 (T2)--V 8.025193 9.202351
|
||
|
146 (T2)--V 8.025193 9.202351
|
||
|
147 (E)--V 8.150595 8.892714
|
||
|
148 (E)--V 8.150595 8.892714
|
||
|
149 (A1)--V 8.259330 10.499292
|
||
|
150 (T2)--V 8.288819 9.240387
|
||
|
151 (T2)--V 8.288819 9.240387
|
||
|
152 (T2)--V 8.288819 9.240387
|
||
|
153 (T1)--V 8.327965 8.793063
|
||
|
154 (T1)--V 8.327965 8.793063
|
||
|
155 (T1)--V 8.327965 8.793063
|
||
|
156 (T1)--V 8.472293 9.180838
|
||
|
157 (T1)--V 8.472293 9.180838
|
||
|
158 (T1)--V 8.472293 9.180838
|
||
|
159 (E)--V 8.506682 9.009744
|
||
|
160 (E)--V 8.506682 9.009744
|
||
|
161 (T2)--V 8.521852 8.996307
|
||
|
162 (T2)--V 8.521852 8.996307
|
||
|
163 (T2)--V 8.521852 8.996307
|
||
|
164 (T1)--V 8.938723 9.468648
|
||
|
165 (T1)--V 8.938723 9.468648
|
||
|
166 (T1)--V 8.938723 9.468648
|
||
|
167 (T2)--V 9.077512 9.642216
|
||
|
168 (T2)--V 9.077512 9.642216
|
||
|
169 (T2)--V 9.077512 9.642216
|
||
|
170 (E)--V 9.136563 9.622087
|
||
|
171 (E)--V 9.136563 9.622087
|
||
|
172 (T2)--V 9.356211 10.124109
|
||
|
173 (T2)--V 9.356211 10.124109
|
||
|
174 (T2)--V 9.356211 10.124109
|
||
|
175 (A1)--V 9.609659 10.555910
|
||
|
176 (T2)--V 10.508240 14.550496
|
||
|
177 (T2)--V 10.508240 14.550496
|
||
|
178 (T2)--V 10.508240 14.550496
|
||
|
179 (A1)--V 13.922139 20.291703
|
||
|
Total kinetic energy from orbitals= 2.912738513443D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Si(29) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Tue Apr 2 05:34:53 2019, MaxMem= 33554432 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
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1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\H4Si1\LOOS\02-Apr-2019\0
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\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0
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,1\Si\H,1,1.48241986\H,1,1.48241986,2,109.47122063\H,1,1.48241986,2,10
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9.47122063,3,120.,0\H,1,1.48241986,2,109.47122063,3,-120.,0\\Version=E
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S64L-G09RevD.01\State=1-A1\HF=-291.2659988\MP2=-291.4662088\MP3=-291.4
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892119\PUHF=-291.2659988\PMP2-0=-291.4662088\MP4SDQ=-291.493546\CCSD=-
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291.4942989\CCSD(T)=-291.4996744\RMSD=5.866e-09\PG=TD [O(Si1),4C3(H1)]
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\\@
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A true friend is someone who is there for
|
||
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you when he'd rather be anywhere else.
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-- Len Wein
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Job cpu time: 0 days 0 hours 18 minutes 21.4 seconds.
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File lengths (MBytes): RWF= 788 Int= 0 D2E= 0 Chk= 4 Scr= 1
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Normal termination of Gaussian 09 at Tue Apr 2 05:34:54 2019.
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