13388 lines
908 KiB
Plaintext
13388 lines
908 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=Si2H6.inp
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Output=Si2H6.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193468.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193469.
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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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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ 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=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 05:44:17 2019, MaxMem= 0 cpu: 0.1
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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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Si 1 R
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H 1 SIH 2 SICC
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H 1 SIH 2 SICC 3 120. 0
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H 1 SIH 2 SICC 3 -120. 0
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H 2 SIH 1 SICC 3 180. 0
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H 2 SIH 1 SICC 6 120. 0
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H 2 SIH 1 SICC 6 -120. 0
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Variables:
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SICC 110.49912
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SIH 1.48549
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R 2.35422
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NAtoms= 8 NQM= 8 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5 6 7 8
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IAtWgt= 28 28 1 1 1 1 1 1
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AtmWgt= 27.9769284 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 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 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 14.0000000 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Wed Mar 27 05:44:17 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 14 0 0.000000 0.000000 2.354217
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3 1 0 1.391424 0.000000 -0.520208
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4 1 0 -0.695712 -1.205009 -0.520208
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5 1 0 -0.695712 1.205009 -0.520208
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6 1 0 -1.391424 0.000000 2.874425
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7 1 0 0.695712 -1.205009 2.874425
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8 1 0 0.695712 1.205009 2.874425
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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 Si 2.354217 0.000000
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3 H 1.485489 3.193491 0.000000
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4 H 1.485489 3.193491 2.410017 0.000000
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5 H 1.485489 3.193491 2.410017 2.410017 0.000000
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6 H 3.193491 1.485489 4.389508 3.668732 3.668732
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7 H 3.193491 1.485489 3.668732 3.668732 4.389508
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8 H 3.193491 1.485489 3.668732 4.389508 3.668732
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6 7 8
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6 H 0.000000
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7 H 2.410017 0.000000
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8 H 2.410017 2.410017 0.000000
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Stoichiometry H6Si2
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Framework group D3D[C3(Si.Si),3SGD(H2)]
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Deg. of freedom 3
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Full point group D3D NOp 12
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Largest Abelian subgroup C2H NOp 4
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Largest concise Abelian subgroup C2H 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 1.177109
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2 14 0 0.000000 0.000000 -1.177109
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3 1 0 0.000000 1.391424 1.697317
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4 1 0 -1.205009 -0.695712 1.697317
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5 1 0 1.205009 -0.695712 1.697317
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6 1 0 0.000000 -1.391424 -1.697317
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7 1 0 -1.205009 0.695712 -1.697317
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8 1 0 1.205009 0.695712 -1.697317
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---------------------------------------------------------------------
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Rotational constants (GHZ): 43.1679761 5.0135307 5.0135307
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Leave Link 202 at Wed Mar 27 05:44:17 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-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 24 primitive shells out of 168 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 2.224413109432
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0.2549000000D+06 0.6238088535D-04
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0.3819000000D+05 0.4845466693D-03
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0.8690000000D+04 0.2539893209D-02
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0.2462000000D+04 0.1056456546D-01
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0.8048000000D+03 0.3680078696D-01
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0.2913000000D+03 0.1072426597D+00
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0.1136000000D+03 0.2473382989D+00
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0.4675000000D+02 0.3897534068D+00
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0.1982000000D+02 0.3006716394D+00
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0.7708000000D+01 0.5650090631D-01
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0.1402000000D+01 0.6226991515D-02
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Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432
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0.2462000000D+04 -0.1752058729D-04
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0.8048000000D+03 -0.2181197954D-03
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0.2913000000D+03 -0.1903662287D-02
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0.1136000000D+03 -0.1154945923D-01
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0.4675000000D+02 -0.4976382836D-01
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0.1982000000D+02 -0.9938072155D-01
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0.7708000000D+01 0.9431175782D-01
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0.3340000000D+01 0.5435385708D+00
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0.1402000000D+01 0.4759770115D+00
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Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432
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0.2462000000D+04 -0.1686141182D-05
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0.8048000000D+03 0.4746598974D-05
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0.1136000000D+03 0.2340735485D-03
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0.4675000000D+02 0.9113181297D-03
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0.1982000000D+02 0.4034121524D-02
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0.7708000000D+01 -0.5457607873D-02
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0.3340000000D+01 -0.7221273589D-01
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0.1402000000D+01 -0.3182587179D+00
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0.2070000000D+00 0.1142213504D+01
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Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432
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0.4387000000D+00 0.1000000000D+01
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Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 2.224413109432
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0.7944000000D-01 0.1000000000D+01
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Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 2.224413109432
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0.4815000000D+03 0.2085549471D-02
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0.1139000000D+03 0.1667619837D-01
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0.3623000000D+02 0.7753893526D-01
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0.1334000000D+02 0.2313987378D+00
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0.5252000000D+01 0.4239367733D+00
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0.2120000000D+01 0.4277947460D+00
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Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.224413109432
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0.1139000000D+03 -0.2184944274D-03
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0.3623000000D+02 -0.4051387665D-03
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0.1334000000D+02 -0.7285939736D-02
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0.5252000000D+01 -0.5757615037D-02
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0.2120000000D+01 -0.5337060557D-01
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0.2528000000D+00 0.1015139649D+01
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Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.224413109432
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0.8561000000D+00 0.1000000000D+01
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Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 2.224413109432
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0.7889000000D-01 0.1000000000D+01
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Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 2.224413109432
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0.1590000000D+00 0.1000000000D+01
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Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 2.224413109432
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0.4810000000D+00 0.1000000000D+01
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Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 2.224413109432
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0.3360000000D+00 0.1000000000D+01
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Atom Si2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -2.224413109432
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0.2549000000D+06 0.6238088535D-04
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0.3819000000D+05 0.4845466693D-03
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0.8690000000D+04 0.2539893209D-02
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0.2462000000D+04 0.1056456546D-01
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0.8048000000D+03 0.3680078696D-01
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0.2913000000D+03 0.1072426597D+00
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0.1136000000D+03 0.2473382989D+00
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0.4675000000D+02 0.3897534068D+00
|
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|
0.1982000000D+02 0.3006716394D+00
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0.7708000000D+01 0.5650090631D-01
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0.1402000000D+01 0.6226991515D-02
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Atom Si2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -2.224413109432
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0.2462000000D+04 -0.1752058729D-04
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0.8048000000D+03 -0.2181197954D-03
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|
0.2913000000D+03 -0.1903662287D-02
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|
0.1136000000D+03 -0.1154945923D-01
|
||
|
0.4675000000D+02 -0.4976382836D-01
|
||
|
0.1982000000D+02 -0.9938072155D-01
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|
0.7708000000D+01 0.9431175782D-01
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0.3340000000D+01 0.5435385708D+00
|
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0.1402000000D+01 0.4759770115D+00
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Atom Si2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -2.224413109432
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0.2462000000D+04 -0.1686141182D-05
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0.8048000000D+03 0.4746598974D-05
|
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|
0.1136000000D+03 0.2340735485D-03
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|
0.4675000000D+02 0.9113181297D-03
|
||
|
0.1982000000D+02 0.4034121524D-02
|
||
|
0.7708000000D+01 -0.5457607873D-02
|
||
|
0.3340000000D+01 -0.7221273589D-01
|
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0.1402000000D+01 -0.3182587179D+00
|
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0.2070000000D+00 0.1142213504D+01
|
||
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Atom Si2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.224413109432
|
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0.4387000000D+00 0.1000000000D+01
|
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Atom Si2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -2.224413109432
|
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0.7944000000D-01 0.1000000000D+01
|
||
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Atom Si2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -2.224413109432
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0.4815000000D+03 0.2085549471D-02
|
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0.1139000000D+03 0.1667619837D-01
|
||
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0.3623000000D+02 0.7753893526D-01
|
||
|
0.1334000000D+02 0.2313987378D+00
|
||
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0.5252000000D+01 0.4239367733D+00
|
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0.2120000000D+01 0.4277947460D+00
|
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Atom Si2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -2.224413109432
|
||
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0.1139000000D+03 -0.2184944274D-03
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0.3623000000D+02 -0.4051387665D-03
|
||
|
0.1334000000D+02 -0.7285939736D-02
|
||
|
0.5252000000D+01 -0.5757615037D-02
|
||
|
0.2120000000D+01 -0.5337060557D-01
|
||
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0.2528000000D+00 0.1015139649D+01
|
||
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Atom Si2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -2.224413109432
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0.8561000000D+00 0.1000000000D+01
|
||
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Atom Si2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -2.224413109432
|
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0.7889000000D-01 0.1000000000D+01
|
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Atom Si2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -2.224413109432
|
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|
0.1590000000D+00 0.1000000000D+01
|
||
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Atom Si2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -2.224413109432
|
||
|
0.4810000000D+00 0.1000000000D+01
|
||
|
Atom Si2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -2.224413109432
|
||
|
0.3360000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 25 S 3 bf 69 - 69 0.000000000000 2.629410702247 3.207463557531
|
||
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0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H3 Shell 26 S 1 bf 70 - 70 0.000000000000 2.629410702247 3.207463557531
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 27 S 1 bf 71 - 71 0.000000000000 2.629410702247 3.207463557531
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 28 P 1 bf 72 - 74 0.000000000000 2.629410702247 3.207463557531
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H3 Shell 29 P 1 bf 75 - 77 0.000000000000 2.629410702247 3.207463557531
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 30 D 1 bf 78 - 82 0.000000000000 2.629410702247 3.207463557531
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H4 Shell 31 S 3 bf 83 - 83 -2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H4 Shell 32 S 1 bf 84 - 84 -2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 33 S 1 bf 85 - 85 -2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 34 P 1 bf 86 - 88 -2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H4 Shell 35 P 1 bf 89 - 91 -2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 36 D 1 bf 92 - 96 -2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 37 S 3 bf 97 - 97 2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H5 Shell 38 S 1 bf 98 - 98 2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 39 S 1 bf 99 - 99 2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 40 P 1 bf 100 - 102 2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H5 Shell 41 P 1 bf 103 - 105 2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 42 D 1 bf 106 - 110 2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H6 Shell 43 S 3 bf 111 - 111 0.000000000000 -2.629410702247 -3.207463557531
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H6 Shell 44 S 1 bf 112 - 112 0.000000000000 -2.629410702247 -3.207463557531
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 45 S 1 bf 113 - 113 0.000000000000 -2.629410702247 -3.207463557531
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 46 P 1 bf 114 - 116 0.000000000000 -2.629410702247 -3.207463557531
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H6 Shell 47 P 1 bf 117 - 119 0.000000000000 -2.629410702247 -3.207463557531
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 48 D 1 bf 120 - 124 0.000000000000 -2.629410702247 -3.207463557531
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H7 Shell 49 S 3 bf 125 - 125 -2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H7 Shell 50 S 1 bf 126 - 126 -2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H7 Shell 51 S 1 bf 127 - 127 -2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H7 Shell 52 P 1 bf 128 - 130 -2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H7 Shell 53 P 1 bf 131 - 133 -2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H7 Shell 54 D 1 bf 134 - 138 -2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H8 Shell 55 S 3 bf 139 - 139 2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H8 Shell 56 S 1 bf 140 - 140 2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H8 Shell 57 S 1 bf 141 - 141 2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H8 Shell 58 P 1 bf 142 - 144 2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H8 Shell 59 P 1 bf 145 - 147 2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H8 Shell 60 D 1 bf 148 - 152 2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
There are 53 symmetry adapted cartesian basis functions of AG symmetry.
|
||
|
There are 31 symmetry adapted cartesian basis functions of BG symmetry.
|
||
|
There are 31 symmetry adapted cartesian basis functions of AU symmetry.
|
||
|
There are 53 symmetry adapted cartesian basis functions of BU symmetry.
|
||
|
There are 47 symmetry adapted basis functions of AG symmetry.
|
||
|
There are 29 symmetry adapted basis functions of BG symmetry.
|
||
|
There are 29 symmetry adapted basis functions of AU symmetry.
|
||
|
There are 47 symmetry adapted basis functions of BU symmetry.
|
||
|
152 basis functions, 292 primitive gaussians, 168 cartesian basis functions
|
||
|
17 alpha electrons 17 beta electrons
|
||
|
nuclear repulsion energy 90.4437310430 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 8 NActive= 8 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 152 RedAO= T EigKep= 2.07D-03 NBF= 47 29 29 47
|
||
|
NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 47 29 29 47
|
||
|
Leave Link 302 at Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Wed Mar 27 05:44:17 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+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= -580.896344760388
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A2U) (A1G) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G)
|
||
|
(A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G)
|
||
|
Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU)
|
||
|
(EU) (EU) (EU) (EG) (EG) (A2U) (A1G) (EG) (EG)
|
||
|
(EU) (EU) (EG) (EG) (A1G) (A2U) (A2U) (EG) (EG)
|
||
|
(A1G) (A1U) (A2U) (A2G) (EU) (EU) (EU) (EU) (EG)
|
||
|
(EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU)
|
||
|
(A1G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG) (A1G)
|
||
|
(A2U) (EG) (EG) (A1U) (EU) (EU) (A1G) (A2U) (A2G)
|
||
|
(EG) (EG) (EU) (EU) (A2U) (EU) (EU) (A1G) (EG)
|
||
|
(EG) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG)
|
||
|
(EG) (EU) (EU) (A2U) (A1U) (A2G) (EU) (EU) (EG)
|
||
|
(EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (A1G) (EG)
|
||
|
(EG) (A2U) (A1G) (EU) (EU) (A1U) (EU) (EU) (A2U)
|
||
|
(A2G) (EG) (EG) (EU) (EU) (A1U) (EG) (EG) (EG)
|
||
|
(EG) (A1G) (A2G) (A2U) (A2U) (EU) (EU) (A1G) (EG)
|
||
|
(EG) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U)
|
||
|
The electronic state of the initial guess is 1-A1G.
|
||
|
Leave Link 401 at Wed Mar 27 05:44:18 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
IVT= 106594 IEndB= 106594 NGot= 33554432 MDV= 33492871
|
||
|
LenX= 33492871 LenY= 33464206
|
||
|
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= -581.311867268088
|
||
|
DIIS: error= 4.08D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -581.311867268088 IErMin= 1 ErrMin= 4.08D-02
|
||
|
ErrMax= 4.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-01 BMatP= 1.66D-01
|
||
|
IDIUse=3 WtCom= 5.92D-01 WtEn= 4.08D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.534 Goal= None Shift= 0.000
|
||
|
GapD= 0.534 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=1.95D-03 MaxDP=8.15D-02 OVMax= 4.69D-02
|
||
|
|
||
|
Cycle 2 Pass 0 IDiag 1:
|
||
|
RMSU= 1.94D-03 CP: 1.01D+00
|
||
|
E= -581.369134840921 Delta-E= -0.057267572833 Rises=F Damp=F
|
||
|
DIIS: error= 3.17D-03 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -581.369134840921 IErMin= 2 ErrMin= 3.17D-03
|
||
|
ErrMax= 3.17D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-03 BMatP= 1.66D-01
|
||
|
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.17D-02
|
||
|
Coeff-Com: 0.210D-02 0.998D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.204D-02 0.998D+00
|
||
|
Gap= 0.533 Goal= None Shift= 0.000
|
||
|
RMSDP=3.07D-04 MaxDP=5.94D-03 DE=-5.73D-02 OVMax= 1.48D-02
|
||
|
|
||
|
Cycle 3 Pass 0 IDiag 1:
|
||
|
RMSU= 3.04D-04 CP: 1.01D+00 1.01D+00
|
||
|
E= -581.370667602361 Delta-E= -0.001532761441 Rises=F Damp=F
|
||
|
DIIS: error= 1.25D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -581.370667602361 IErMin= 3 ErrMin= 1.25D-03
|
||
|
ErrMax= 1.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-05 BMatP= 1.39D-03
|
||
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.25D-02
|
||
|
Coeff-Com: -0.123D-01-0.560D-01 0.107D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.121D-01-0.553D-01 0.107D+01
|
||
|
Gap= 0.535 Goal= None Shift= 0.000
|
||
|
RMSDP=7.25D-05 MaxDP=1.78D-03 DE=-1.53D-03 OVMax= 5.76D-03
|
||
|
|
||
|
Cycle 4 Pass 0 IDiag 1:
|
||
|
RMSU= 5.23D-05 CP: 1.01D+00 1.03D+00 1.12D+00
|
||
|
E= -581.370830364465 Delta-E= -0.000162762103 Rises=F Damp=F
|
||
|
DIIS: error= 3.79D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -581.370830364465 IErMin= 4 ErrMin= 3.79D-04
|
||
|
ErrMax= 3.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-06 BMatP= 7.34D-05
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.79D-03
|
||
|
Coeff-Com: 0.341D-02-0.221D-01-0.249D+00 0.127D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.340D-02-0.220D-01-0.248D+00 0.127D+01
|
||
|
Gap= 0.536 Goal= None Shift= 0.000
|
||
|
RMSDP=2.70D-05 MaxDP=5.39D-04 DE=-1.63D-04 OVMax= 2.55D-03
|
||
|
|
||
|
Cycle 5 Pass 0 IDiag 1:
|
||
|
RMSU= 8.51D-06 CP: 1.01D+00 1.03D+00 1.18D+00 1.38D+00
|
||
|
E= -581.370847476304 Delta-E= -0.000017111839 Rises=F Damp=F
|
||
|
DIIS: error= 5.77D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -581.370847476304 IErMin= 5 ErrMin= 5.77D-05
|
||
|
ErrMax= 5.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-07 BMatP= 4.68D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.331D-05 0.559D-02-0.248D-01-0.127D+00 0.115D+01
|
||
|
Coeff: 0.331D-05 0.559D-02-0.248D-01-0.127D+00 0.115D+01
|
||
|
Gap= 0.536 Goal= None Shift= 0.000
|
||
|
RMSDP=5.55D-06 MaxDP=1.09D-04 DE=-1.71D-05 OVMax= 5.58D-04
|
||
|
|
||
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -581.370850719888 Delta-E= -0.000003243584 Rises=F Damp=F
|
||
|
DIIS: error= 1.92D-05 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -581.370850719888 IErMin= 1 ErrMin= 1.92D-05
|
||
|
ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 1.13D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.536 Goal= None Shift= 0.000
|
||
|
RMSDP=5.55D-06 MaxDP=1.09D-04 DE=-3.24D-06 OVMax= 5.28D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
RMSU= 1.04D-06 CP: 1.00D+00
|
||
|
E= -581.370850731877 Delta-E= -0.000000011989 Rises=F Damp=F
|
||
|
DIIS: error= 2.56D-06 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -581.370850731877 IErMin= 2 ErrMin= 2.56D-06
|
||
|
ErrMax= 2.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.68D-10 BMatP= 1.13D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.734D-01 0.107D+01
|
||
|
Coeff: -0.734D-01 0.107D+01
|
||
|
Gap= 0.536 Goal= None Shift= 0.000
|
||
|
RMSDP=3.09D-07 MaxDP=8.72D-06 DE=-1.20D-08 OVMax= 2.55D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
RMSU= 2.03D-07 CP: 1.00D+00 1.22D+00
|
||
|
E= -581.370850733498 Delta-E= -0.000000001621 Rises=F Damp=F
|
||
|
DIIS: error= 9.58D-07 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -581.370850733498 IErMin= 3 ErrMin= 9.58D-07
|
||
|
ErrMax= 9.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-11 BMatP= 4.68D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.195D-01-0.264D+00 0.128D+01
|
||
|
Coeff: -0.195D-01-0.264D+00 0.128D+01
|
||
|
Gap= 0.536 Goal= None Shift= 0.000
|
||
|
RMSDP=1.39D-07 MaxDP=3.16D-06 DE=-1.62D-09 OVMax= 1.12D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
RMSU= 3.90D-08 CP: 1.00D+00 1.31D+00 1.47D+00
|
||
|
E= -581.370850733727 Delta-E= -0.000000000229 Rises=F Damp=F
|
||
|
DIIS: error= 1.83D-07 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -581.370850733727 IErMin= 4 ErrMin= 1.83D-07
|
||
|
ErrMax= 1.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-12 BMatP= 5.31D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.279D-02-0.810D-01 0.928D-01 0.985D+00
|
||
|
Coeff: 0.279D-02-0.810D-01 0.928D-01 0.985D+00
|
||
|
Gap= 0.536 Goal= None Shift= 0.000
|
||
|
RMSDP=2.33D-08 MaxDP=4.58D-07 DE=-2.29D-10 OVMax= 2.21D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
RMSU= 6.88D-09 CP: 1.00D+00 1.32D+00 1.56D+00 1.13D+00
|
||
|
E= -581.370850733714 Delta-E= 0.000000000013 Rises=F Damp=F
|
||
|
DIIS: error= 3.35D-08 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 4 EnMin= -581.370850733727 IErMin= 5 ErrMin= 3.35D-08
|
||
|
ErrMax= 3.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.05D-14 BMatP= 2.11D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.296D-03 0.339D-01-0.663D-01-0.336D+00 0.137D+01
|
||
|
Coeff: -0.296D-03 0.339D-01-0.663D-01-0.336D+00 0.137D+01
|
||
|
Gap= 0.536 Goal= None Shift= 0.000
|
||
|
RMSDP=3.89D-09 MaxDP=7.17D-08 DE= 1.27D-11 OVMax= 3.65D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -581.370850734 A.U. after 10 cycles
|
||
|
NFock= 10 Conv=0.39D-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= 5.813705353390D+02 PE=-1.567059022658D+03 EE= 3.138739055419D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Wed Mar 27 05:44:25 2019, MaxMem= 33554432 cpu: 7.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 12 NOp2=4 NOpUse= 12 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 3.16D-04
|
||
|
Largest core mixing into a valence orbital is 9.05D-05
|
||
|
Largest valence mixing into a core orbital is 3.16D-04
|
||
|
Largest core mixing into a valence orbital is 9.05D-05
|
||
|
Range of M.O.s used for correlation: 11 152
|
||
|
NBasis= 152 NAE= 17 NBE= 17 NFC= 10 NFV= 0
|
||
|
NROrb= 142 NOA= 7 NOB= 7 NVA= 135 NVB= 135
|
||
|
Singles contribution to E2= -0.3526406638D-15
|
||
|
Leave Link 801 at Wed Mar 27 05:44:26 2019, MaxMem= 33554432 cpu: 1.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 7 LenV= 32733151
|
||
|
LASXX= 2420538 LTotXX= 2420538 LenRXX= 4901954
|
||
|
LTotAB= 2481416 MaxLAS= 5192656 LenRXY= 0
|
||
|
NonZer= 7322492 LenScr= 11534336 LnRSAI= 5192656
|
||
|
LnScr1= 8257536 LExtra= 0 Total= 29886482
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 7.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 7 LenV= 32733151
|
||
|
LASXX= 2420538 LTotXX= 2420538 LenRXX= 4663287
|
||
|
LTotAB= 2242749 MaxLAS= 5192656 LenRXY= 0
|
||
|
NonZer= 7083825 LenScr= 11206656 LnRSAI= 5192656
|
||
|
LnScr1= 8257536 LExtra= 0 Total= 29320135
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 7.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.8917476715D-02 E2= -0.1706155453D-01
|
||
|
alpha-beta T2 = 0.9579123057D-01 E2= -0.2302543609D+00
|
||
|
beta-beta T2 = 0.8917476715D-02 E2= -0.1706155453D-01
|
||
|
ANorm= 0.1055284883D+01
|
||
|
E2 = -0.2643774700D+00 EUMP2 = -0.58163522820369D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.58137085073D+03 E(PMP2)= -0.58163522820D+03
|
||
|
Leave Link 804 at Wed Mar 27 05:44:35 2019, MaxMem= 33554432 cpu: 8.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 10 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Would need an additional 51059113 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= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 990000000 NMat= 140 IRICut= 227 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= 140 NMatS0= 0 NMatT0= 49 NMatD0= 140 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
MP4(R+Q)= 0.49203821D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 8.9970670D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2582386886
|
||
|
E3= -0.42919110D-01 EROMP3= -0.58167814731D+03
|
||
|
E4(SDQ)= -0.64901009D-02 ROMP4(SDQ)= -0.58168463741D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.25809276 E(Corr)= -581.62894349
|
||
|
NORM(A)= 0.10522772D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 5.7985193D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2679300306
|
||
|
DE(Corr)= -0.30018722 E(CORR)= -581.67103795 Delta=-4.21D-02
|
||
|
NORM(A)= 0.10567935D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 4.8361178D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2890708765
|
||
|
DE(Corr)= -0.30255246 E(CORR)= -581.67340320 Delta=-2.37D-03
|
||
|
NORM(A)= 0.10683894D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 2.6745653D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3152286547
|
||
|
DE(Corr)= -0.30797525 E(CORR)= -581.67882598 Delta=-5.42D-03
|
||
|
NORM(A)= 0.10856453D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 1.3545058D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3134549648
|
||
|
DE(Corr)= -0.31477308 E(CORR)= -581.68562381 Delta=-6.80D-03
|
||
|
NORM(A)= 0.10846065D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 1.2908822D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3146494735
|
||
|
DE(Corr)= -0.31434190 E(CORR)= -581.68519263 Delta= 4.31D-04
|
||
|
NORM(A)= 0.10855049D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 9.7385132D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3146456486
|
||
|
DE(Corr)= -0.31464584 E(CORR)= -581.68549657 Delta=-3.04D-04
|
||
|
NORM(A)= 0.10855105D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 3.4352595D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3146445049
|
||
|
DE(Corr)= -0.31464608 E(CORR)= -581.68549681 Delta=-2.44D-07
|
||
|
NORM(A)= 0.10855090D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 8.8513290D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3146449122
|
||
|
DE(Corr)= -0.31464468 E(CORR)= -581.68549542 Delta= 1.40D-06
|
||
|
NORM(A)= 0.10855095D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 2.3468165D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3146449329
|
||
|
DE(Corr)= -0.31464492 E(CORR)= -581.68549566 Delta=-2.41D-07
|
||
|
NORM(A)= 0.10855096D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFJK 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21 NumPrc= 1.
|
||
|
Norm of the A-vectors is 8.5097104D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3146449500
|
||
|
DE(Corr)= -0.31464493 E(CORR)= -581.68549566 Delta=-5.88D-09
|
||
|
NORM(A)= 0.10855096D+01
|
||
|
CI/CC converged in 11 iterations to DelEn=-5.88D-09 Conv= 1.00D-07 ErrA1= 8.51D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 2.95D-02
|
||
|
Time for triples= 571.28 seconds.
|
||
|
T4(CCSD)= -0.95349115D-02
|
||
|
T5(CCSD)= 0.20965296D-03
|
||
|
CCSD(T)= -0.58169482092D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 06:28:02 2019, MaxMem= 33554432 cpu: 641.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1G) (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG)
|
||
|
(A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G)
|
||
|
Virtual (A2U) (EU) (EU) (A1G) (EG) (EG) (A2U) (A1G) (EU)
|
||
|
(EU) (EG) (EG) (EU) (EU) (A2U) (A1G) (EU) (EU)
|
||
|
(EG) (EG) (A1G) (EG) (EG) (A2U) (A2U) (EG) (EG)
|
||
|
(A1G) (A2U) (A1U) (A2G) (EU) (EU) (EU) (EU) (EG)
|
||
|
(EG) (A1G) (A2U) (EU) (EU) (EG) (EG) (EU) (EU)
|
||
|
(A1G) (EG) (EG) (EU) (EU) (A2U) (EG) (EG) (A1G)
|
||
|
(A2U) (EG) (EG) (A1U) (EU) (EU) (A2U) (A1G) (A2G)
|
||
|
(EU) (EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG)
|
||
|
(EG) (A1G) (EG) (EG) (EU) (EU) (A1G) (A2U) (EG)
|
||
|
(EG) (EU) (EU) (A2U) (A1U) (A2G) (EU) (EU) (EG)
|
||
|
(EG) (EG) (EG) (EU) (EU) (A2U) (A1G) (EG) (EG)
|
||
|
(A1G) (A2U) (A1G) (EU) (EU) (A1U) (EU) (EU) (A2U)
|
||
|
(A2G) (EG) (EG) (A1U) (EU) (EU) (EG) (EG) (A2G)
|
||
|
(A1G) (EG) (EG) (A2U) (A2U) (EU) (EU) (EG) (EG)
|
||
|
(A1G) (EU) (EU) (EG) (EG) (EU) (EU) (A1G) (A2U)
|
||
|
The electronic state is 1-A1G.
|
||
|
Alpha occ. eigenvalues -- -68.77509 -68.77509 -6.12479 -6.12465 -4.23090
|
||
|
Alpha occ. eigenvalues -- -4.23067 -4.23067 -4.23059 -4.23059 -4.23023
|
||
|
Alpha occ. eigenvalues -- -0.75697 -0.67961 -0.49948 -0.49948 -0.47323
|
||
|
Alpha occ. eigenvalues -- -0.47323 -0.40506
|
||
|
Alpha virt. eigenvalues -- 0.13106 0.13257 0.13257 0.14784 0.16888
|
||
|
Alpha virt. eigenvalues -- 0.16888 0.19915 0.26110 0.29121 0.29121
|
||
|
Alpha virt. eigenvalues -- 0.31807 0.31807 0.32626 0.32626 0.35725
|
||
|
Alpha virt. eigenvalues -- 0.41912 0.45214 0.45214 0.46270 0.46270
|
||
|
Alpha virt. eigenvalues -- 0.50876 0.51967 0.51967 0.52213 0.55645
|
||
|
Alpha virt. eigenvalues -- 0.65805 0.65805 0.70036 0.82873 0.84560
|
||
|
Alpha virt. eigenvalues -- 0.85148 0.85464 0.85464 0.96052 0.96052
|
||
|
Alpha virt. eigenvalues -- 0.98329 0.98329 1.00070 1.06150 1.10440
|
||
|
Alpha virt. eigenvalues -- 1.10440 1.14041 1.14041 1.21319 1.21319
|
||
|
Alpha virt. eigenvalues -- 1.23651 1.29972 1.29972 1.30197 1.30197
|
||
|
Alpha virt. eigenvalues -- 1.31455 1.35575 1.35575 1.43230 1.47254
|
||
|
Alpha virt. eigenvalues -- 1.49041 1.49041 1.49679 1.56583 1.56583
|
||
|
Alpha virt. eigenvalues -- 1.62226 1.62703 1.64101 1.69450 1.69450
|
||
|
Alpha virt. eigenvalues -- 1.71172 1.71172 1.76971 1.81706 1.81706
|
||
|
Alpha virt. eigenvalues -- 1.83348 1.89126 1.89126 2.51941 2.64763
|
||
|
Alpha virt. eigenvalues -- 2.64763 2.68734 2.68734 2.81500 2.86469
|
||
|
Alpha virt. eigenvalues -- 3.11234 3.11234 3.28515 3.28515 3.43759
|
||
|
Alpha virt. eigenvalues -- 3.44087 3.44179 3.47839 3.47839 3.51464
|
||
|
Alpha virt. eigenvalues -- 3.51464 3.62395 3.62395 3.66934 3.66934
|
||
|
Alpha virt. eigenvalues -- 3.67979 3.70384 3.85996 3.85996 3.86226
|
||
|
Alpha virt. eigenvalues -- 3.87806 3.89587 3.90994 3.90994 3.95165
|
||
|
Alpha virt. eigenvalues -- 3.96204 3.96204 3.99115 4.00682 4.02389
|
||
|
Alpha virt. eigenvalues -- 4.02389 4.15930 4.19453 4.19453 4.20237
|
||
|
Alpha virt. eigenvalues -- 4.20237 4.27888 4.30076 4.32455 4.32455
|
||
|
Alpha virt. eigenvalues -- 4.33175 4.45809 4.47489 4.47489 4.52572
|
||
|
Alpha virt. eigenvalues -- 4.52572 4.53218 4.55333 4.55333 4.96244
|
||
|
Alpha virt. eigenvalues -- 4.96244 4.96612 4.96612 5.68837 5.72767
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A2U)--O (A1G)--O (A2U)--O (A1G)--O
|
||
|
Eigenvalues -- -68.77509 -68.77509 -6.12479 -6.12465 -4.23090
|
||
|
1 1 Si 1S 0.70856 0.70857 -0.18893 -0.18897 -0.00013
|
||
|
2 2S -0.00507 -0.00504 0.70904 0.70887 0.00024
|
||
|
3 3S 0.00050 0.00060 -0.00950 -0.01054 -0.00089
|
||
|
4 4S -0.00085 -0.00089 0.03653 0.03677 0.00036
|
||
|
5 5S -0.00026 -0.00043 0.00328 0.00569 -0.00015
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.00023 -0.00025 0.65093
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00001 -0.00003 -0.00064 -0.00012 0.00240
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00001 -0.00004 -0.00004 0.09379
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00001 0.00006 0.00010 -0.00105 0.00015
|
||
|
18 10D 0 -0.00001 0.00000 0.00034 0.00032 -0.00042
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00001 0.00020 0.00000 -0.00022
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.00001 0.00007 0.00011 0.00040
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00020 0.00018 0.00003
|
||
|
35 2 Si 1S 0.70856 -0.70857 -0.18893 0.18897 -0.00013
|
||
|
36 2S -0.00507 0.00504 0.70904 -0.70887 0.00024
|
||
|
37 3S 0.00050 -0.00060 -0.00950 0.01054 -0.00089
|
||
|
38 4S -0.00085 0.00089 0.03653 -0.03677 0.00036
|
||
|
39 5S -0.00026 0.00043 0.00328 -0.00569 -0.00015
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00023 -0.00025 -0.65093
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ -0.00001 -0.00003 0.00064 -0.00012 -0.00240
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00001 0.00004 -0.00004 -0.09379
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00001 0.00006 -0.00010 -0.00105 -0.00015
|
||
|
52 10D 0 -0.00001 0.00000 0.00034 -0.00032 -0.00042
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 -0.00001 0.00020 0.00000 -0.00022
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.00001 -0.00007 0.00011 -0.00040
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 -0.00020 0.00018 -0.00003
|
||
|
69 3 H 1S 0.00000 0.00000 0.00010 0.00010 0.00028
|
||
|
70 2S -0.00003 -0.00003 0.00107 0.00101 0.00045
|
||
|
71 3S 0.00006 0.00006 -0.00067 -0.00060 0.00003
|
||
|
72 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 4PY 0.00000 0.00000 -0.00004 -0.00003 -0.00010
|
||
|
74 4PZ 0.00000 0.00000 -0.00003 -0.00001 0.00002
|
||
|
75 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 5PY 0.00000 0.00000 -0.00032 -0.00036 -0.00027
|
||
|
77 5PZ 0.00000 0.00000 -0.00009 -0.00017 0.00007
|
||
|
78 6D 0 0.00000 0.00000 -0.00004 -0.00002 -0.00005
|
||
|
79 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 6D-1 0.00001 0.00001 0.00005 0.00006 -0.00004
|
||
|
81 6D+2 -0.00001 -0.00001 -0.00007 -0.00007 -0.00003
|
||
|
82 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 4 H 1S 0.00000 0.00000 0.00010 0.00010 0.00028
|
||
|
84 2S -0.00003 -0.00003 0.00107 0.00101 0.00045
|
||
|
85 3S 0.00006 0.00006 -0.00067 -0.00060 0.00003
|
||
|
86 4PX 0.00000 0.00000 0.00003 0.00003 0.00009
|
||
|
87 4PY 0.00000 0.00000 0.00002 0.00002 0.00005
|
||
|
88 4PZ 0.00000 0.00000 -0.00003 -0.00001 0.00002
|
||
|
89 5PX 0.00000 0.00000 0.00028 0.00031 0.00024
|
||
|
90 5PY 0.00000 0.00000 0.00016 0.00018 0.00014
|
||
|
91 5PZ 0.00000 0.00000 -0.00009 -0.00017 0.00007
|
||
|
92 6D 0 0.00000 0.00000 -0.00004 -0.00002 -0.00005
|
||
|
93 6D+1 -0.00001 -0.00001 -0.00005 -0.00005 0.00004
|
||
|
94 6D-1 0.00000 0.00000 -0.00003 -0.00003 0.00002
|
||
|
95 6D+2 0.00000 0.00000 0.00003 0.00004 0.00001
|
||
|
96 6D-2 0.00001 0.00001 0.00006 0.00006 0.00002
|
||
|
97 5 H 1S 0.00000 0.00000 0.00010 0.00010 0.00028
|
||
|
98 2S -0.00003 -0.00003 0.00107 0.00101 0.00045
|
||
|
99 3S 0.00006 0.00006 -0.00067 -0.00060 0.00003
|
||
|
100 4PX 0.00000 0.00000 -0.00003 -0.00003 -0.00009
|
||
|
101 4PY 0.00000 0.00000 0.00002 0.00002 0.00005
|
||
|
102 4PZ 0.00000 0.00000 -0.00003 -0.00001 0.00002
|
||
|
103 5PX 0.00000 0.00000 -0.00028 -0.00031 -0.00024
|
||
|
104 5PY 0.00000 0.00000 0.00016 0.00018 0.00014
|
||
|
105 5PZ 0.00000 0.00000 -0.00009 -0.00017 0.00007
|
||
|
106 6D 0 0.00000 0.00000 -0.00004 -0.00002 -0.00005
|
||
|
107 6D+1 0.00001 0.00001 0.00005 0.00005 -0.00004
|
||
|
108 6D-1 0.00000 0.00000 -0.00003 -0.00003 0.00002
|
||
|
109 6D+2 0.00000 0.00000 0.00003 0.00004 0.00001
|
||
|
110 6D-2 -0.00001 -0.00001 -0.00006 -0.00006 -0.00002
|
||
|
111 6 H 1S 0.00000 0.00000 0.00010 -0.00010 0.00028
|
||
|
112 2S -0.00003 0.00003 0.00107 -0.00101 0.00045
|
||
|
113 3S 0.00006 -0.00006 -0.00067 0.00060 0.00003
|
||
|
114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 4PY 0.00000 0.00000 0.00004 -0.00003 0.00010
|
||
|
116 4PZ 0.00000 0.00000 0.00003 -0.00001 -0.00002
|
||
|
117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
118 5PY 0.00000 0.00000 0.00032 -0.00036 0.00027
|
||
|
119 5PZ 0.00000 0.00000 0.00009 -0.00017 -0.00007
|
||
|
120 6D 0 0.00000 0.00000 -0.00004 0.00002 -0.00005
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
122 6D-1 0.00001 -0.00001 0.00005 -0.00006 -0.00004
|
||
|
123 6D+2 -0.00001 0.00001 -0.00007 0.00007 -0.00003
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
125 7 H 1S 0.00000 0.00000 0.00010 -0.00010 0.00028
|
||
|
126 2S -0.00003 0.00003 0.00107 -0.00101 0.00045
|
||
|
127 3S 0.00006 -0.00006 -0.00067 0.00060 0.00003
|
||
|
128 4PX 0.00000 0.00000 0.00003 -0.00003 0.00009
|
||
|
129 4PY 0.00000 0.00000 -0.00002 0.00002 -0.00005
|
||
|
130 4PZ 0.00000 0.00000 0.00003 -0.00001 -0.00002
|
||
|
131 5PX 0.00000 0.00000 0.00028 -0.00031 0.00024
|
||
|
132 5PY 0.00000 0.00000 -0.00016 0.00018 -0.00014
|
||
|
133 5PZ 0.00000 0.00000 0.00009 -0.00017 -0.00007
|
||
|
134 6D 0 0.00000 0.00000 -0.00004 0.00002 -0.00005
|
||
|
135 6D+1 0.00001 -0.00001 0.00005 -0.00005 -0.00004
|
||
|
136 6D-1 0.00000 0.00000 -0.00003 0.00003 0.00002
|
||
|
137 6D+2 0.00000 0.00000 0.00003 -0.00004 0.00001
|
||
|
138 6D-2 -0.00001 0.00001 -0.00006 0.00006 -0.00002
|
||
|
139 8 H 1S 0.00000 0.00000 0.00010 -0.00010 0.00028
|
||
|
140 2S -0.00003 0.00003 0.00107 -0.00101 0.00045
|
||
|
141 3S 0.00006 -0.00006 -0.00067 0.00060 0.00003
|
||
|
142 4PX 0.00000 0.00000 -0.00003 0.00003 -0.00009
|
||
|
143 4PY 0.00000 0.00000 -0.00002 0.00002 -0.00005
|
||
|
144 4PZ 0.00000 0.00000 0.00003 -0.00001 -0.00002
|
||
|
145 5PX 0.00000 0.00000 -0.00028 0.00031 -0.00024
|
||
|
146 5PY 0.00000 0.00000 -0.00016 0.00018 -0.00014
|
||
|
147 5PZ 0.00000 0.00000 0.00009 -0.00017 -0.00007
|
||
|
148 6D 0 0.00000 0.00000 -0.00004 0.00002 -0.00005
|
||
|
149 6D+1 -0.00001 0.00001 -0.00005 0.00005 0.00004
|
||
|
150 6D-1 0.00000 0.00000 -0.00003 0.00003 0.00002
|
||
|
151 6D+2 0.00000 0.00000 0.00003 -0.00004 0.00001
|
||
|
152 6D-2 0.00001 -0.00001 0.00006 -0.00006 0.00002
|
||
|
6 7 8 9 10
|
||
|
(EU)--O (EU)--O (EG)--O (EG)--O (A2U)--O
|
||
|
Eigenvalues -- -4.23067 -4.23067 -4.23059 -4.23059 -4.23023
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00035
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00033
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00178
|
||
|
6 6PX 0.00000 0.65095 0.00000 0.65101 0.00000
|
||
|
7 6PY 0.65095 0.00000 0.65101 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.65123
|
||
|
9 7PX 0.00000 0.00113 0.00000 0.00135 0.00000
|
||
|
10 7PY 0.00113 0.00000 0.00135 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00075
|
||
|
12 8PX 0.00000 0.09406 0.00000 0.09403 0.00000
|
||
|
13 8PY 0.09406 0.00000 0.09403 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.09410
|
||
|
15 9PX 0.00000 -0.00056 0.00000 -0.00030 0.00000
|
||
|
16 9PY -0.00056 0.00000 -0.00030 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00130
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00096
|
||
|
19 10D+1 0.00000 -0.00045 0.00000 -0.00015 0.00000
|
||
|
20 10D-1 -0.00045 0.00000 -0.00015 0.00000 0.00000
|
||
|
21 10D+2 0.00067 0.00000 0.00027 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00067 0.00000 0.00027 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00030
|
||
|
24 11D+1 0.00000 -0.00029 0.00000 -0.00022 0.00000
|
||
|
25 11D-1 -0.00029 0.00000 -0.00022 0.00000 0.00000
|
||
|
26 11D+2 0.00021 0.00000 0.00019 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00021 0.00000 0.00019 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.00040
|
||
|
29 12F+1 0.00000 0.00020 0.00000 -0.00002 0.00000
|
||
|
30 12F-1 0.00020 0.00000 -0.00002 0.00000 0.00000
|
||
|
31 12F+2 0.00019 0.00000 0.00013 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00019 0.00000 0.00013 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.00010
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00035
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00033
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 -0.00178
|
||
|
40 6PX 0.00000 0.65095 0.00000 -0.65101 0.00000
|
||
|
41 6PY 0.65095 0.00000 -0.65101 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.65123
|
||
|
43 7PX 0.00000 0.00113 0.00000 -0.00135 0.00000
|
||
|
44 7PY 0.00113 0.00000 -0.00135 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00075
|
||
|
46 8PX 0.00000 0.09406 0.00000 -0.09403 0.00000
|
||
|
47 8PY 0.09406 0.00000 -0.09403 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.09410
|
||
|
49 9PX 0.00000 -0.00056 0.00000 0.00030 0.00000
|
||
|
50 9PY -0.00056 0.00000 0.00030 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00130
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00096
|
||
|
53 10D+1 0.00000 0.00045 0.00000 -0.00015 0.00000
|
||
|
54 10D-1 0.00045 0.00000 -0.00015 0.00000 0.00000
|
||
|
55 10D+2 -0.00067 0.00000 0.00027 0.00000 0.00000
|
||
|
56 10D-2 0.00000 -0.00067 0.00000 0.00027 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00030
|
||
|
58 11D+1 0.00000 0.00029 0.00000 -0.00022 0.00000
|
||
|
59 11D-1 0.00029 0.00000 -0.00022 0.00000 0.00000
|
||
|
60 11D+2 -0.00021 0.00000 0.00019 0.00000 0.00000
|
||
|
61 11D-2 0.00000 -0.00021 0.00000 0.00019 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 -0.00040
|
||
|
63 12F+1 0.00000 0.00020 0.00000 0.00002 0.00000
|
||
|
64 12F-1 0.00020 0.00000 0.00002 0.00000 0.00000
|
||
|
65 12F+2 0.00019 0.00000 -0.00013 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00019 0.00000 -0.00013 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
69 3 H 1S 0.00066 0.00000 0.00068 0.00000 0.00025
|
||
|
70 2S 0.00177 0.00000 0.00135 0.00000 0.00042
|
||
|
71 3S 0.00057 0.00000 0.00029 0.00000 0.00009
|
||
|
72 4PX 0.00000 0.00007 0.00000 0.00006 0.00000
|
||
|
73 4PY -0.00023 0.00000 -0.00022 0.00000 -0.00010
|
||
|
74 4PZ -0.00011 0.00000 -0.00010 0.00000 0.00002
|
||
|
75 5PX 0.00000 0.00003 0.00000 0.00009 0.00000
|
||
|
76 5PY -0.00069 0.00000 -0.00058 0.00000 -0.00019
|
||
|
77 5PZ -0.00033 0.00000 -0.00025 0.00000 -0.00005
|
||
|
78 6D 0 -0.00001 0.00000 -0.00001 0.00000 -0.00002
|
||
|
79 6D+1 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
||
|
80 6D-1 0.00006 0.00000 0.00003 0.00000 -0.00001
|
||
|
81 6D+2 -0.00004 0.00000 -0.00004 0.00000 -0.00003
|
||
|
82 6D-2 0.00000 -0.00004 0.00000 -0.00004 0.00000
|
||
|
83 4 H 1S -0.00033 -0.00057 -0.00034 -0.00059 0.00025
|
||
|
84 2S -0.00088 -0.00153 -0.00067 -0.00117 0.00042
|
||
|
85 3S -0.00028 -0.00049 -0.00015 -0.00025 0.00009
|
||
|
86 4PX -0.00013 -0.00015 -0.00012 -0.00015 0.00009
|
||
|
87 4PY -0.00001 -0.00013 -0.00001 -0.00012 0.00005
|
||
|
88 4PZ 0.00005 0.00009 0.00005 0.00008 0.00002
|
||
|
89 5PX -0.00031 -0.00051 -0.00029 -0.00041 0.00016
|
||
|
90 5PY -0.00015 -0.00031 -0.00008 -0.00029 0.00009
|
||
|
91 5PZ 0.00016 0.00029 0.00012 0.00022 -0.00005
|
||
|
92 6D 0 0.00000 0.00001 0.00000 0.00001 -0.00002
|
||
|
93 6D+1 0.00003 0.00004 0.00002 0.00002 0.00001
|
||
|
94 6D-1 0.00001 0.00003 0.00000 0.00002 0.00001
|
||
|
95 6D+2 -0.00004 0.00000 -0.00004 0.00000 0.00001
|
||
|
96 6D-2 0.00000 -0.00004 0.00000 -0.00004 0.00002
|
||
|
97 5 H 1S -0.00033 0.00057 -0.00034 0.00059 0.00025
|
||
|
98 2S -0.00088 0.00153 -0.00067 0.00117 0.00042
|
||
|
99 3S -0.00028 0.00049 -0.00015 0.00025 0.00009
|
||
|
100 4PX 0.00013 -0.00015 0.00012 -0.00015 -0.00009
|
||
|
101 4PY -0.00001 0.00013 -0.00001 0.00012 0.00005
|
||
|
102 4PZ 0.00005 -0.00009 0.00005 -0.00008 0.00002
|
||
|
103 5PX 0.00031 -0.00051 0.00029 -0.00041 -0.00016
|
||
|
104 5PY -0.00015 0.00031 -0.00008 0.00029 0.00009
|
||
|
105 5PZ 0.00016 -0.00029 0.00012 -0.00022 -0.00005
|
||
|
106 6D 0 0.00000 -0.00001 0.00000 -0.00001 -0.00002
|
||
|
107 6D+1 -0.00003 0.00004 -0.00002 0.00002 -0.00001
|
||
|
108 6D-1 0.00001 -0.00003 0.00000 -0.00002 0.00001
|
||
|
109 6D+2 -0.00004 0.00000 -0.00004 0.00000 0.00001
|
||
|
110 6D-2 0.00000 -0.00004 0.00000 -0.00004 -0.00002
|
||
|
111 6 H 1S -0.00066 0.00000 0.00068 0.00000 -0.00025
|
||
|
112 2S -0.00177 0.00000 0.00135 0.00000 -0.00042
|
||
|
113 3S -0.00057 0.00000 0.00029 0.00000 -0.00009
|
||
|
114 4PX 0.00000 0.00007 0.00000 -0.00006 0.00000
|
||
|
115 4PY -0.00023 0.00000 0.00022 0.00000 -0.00010
|
||
|
116 4PZ -0.00011 0.00000 0.00010 0.00000 0.00002
|
||
|
117 5PX 0.00000 0.00003 0.00000 -0.00009 0.00000
|
||
|
118 5PY -0.00069 0.00000 0.00058 0.00000 -0.00019
|
||
|
119 5PZ -0.00033 0.00000 0.00025 0.00000 -0.00005
|
||
|
120 6D 0 0.00001 0.00000 -0.00001 0.00000 0.00002
|
||
|
121 6D+1 0.00000 0.00001 0.00000 -0.00001 0.00000
|
||
|
122 6D-1 -0.00006 0.00000 0.00003 0.00000 0.00001
|
||
|
123 6D+2 0.00004 0.00000 -0.00004 0.00000 0.00003
|
||
|
124 6D-2 0.00000 0.00004 0.00000 -0.00004 0.00000
|
||
|
125 7 H 1S 0.00033 -0.00057 -0.00034 0.00059 -0.00025
|
||
|
126 2S 0.00088 -0.00153 -0.00067 0.00117 -0.00042
|
||
|
127 3S 0.00028 -0.00049 -0.00015 0.00025 -0.00009
|
||
|
128 4PX 0.00013 -0.00015 -0.00012 0.00015 -0.00009
|
||
|
129 4PY -0.00001 0.00013 0.00001 -0.00012 0.00005
|
||
|
130 4PZ 0.00005 -0.00009 -0.00005 0.00008 0.00002
|
||
|
131 5PX 0.00031 -0.00051 -0.00029 0.00041 -0.00016
|
||
|
132 5PY -0.00015 0.00031 0.00008 -0.00029 0.00009
|
||
|
133 5PZ 0.00016 -0.00029 -0.00012 0.00022 -0.00005
|
||
|
134 6D 0 0.00000 0.00001 0.00000 -0.00001 0.00002
|
||
|
135 6D+1 0.00003 -0.00004 -0.00002 0.00002 0.00001
|
||
|
136 6D-1 -0.00001 0.00003 0.00000 -0.00002 -0.00001
|
||
|
137 6D+2 0.00004 0.00000 -0.00004 0.00000 -0.00001
|
||
|
138 6D-2 0.00000 0.00004 0.00000 -0.00004 0.00002
|
||
|
139 8 H 1S 0.00033 0.00057 -0.00034 -0.00059 -0.00025
|
||
|
140 2S 0.00088 0.00153 -0.00067 -0.00117 -0.00042
|
||
|
141 3S 0.00028 0.00049 -0.00015 -0.00025 -0.00009
|
||
|
142 4PX -0.00013 -0.00015 0.00012 0.00015 0.00009
|
||
|
143 4PY -0.00001 -0.00013 0.00001 0.00012 0.00005
|
||
|
144 4PZ 0.00005 0.00009 -0.00005 -0.00008 0.00002
|
||
|
145 5PX -0.00031 -0.00051 0.00029 0.00041 0.00016
|
||
|
146 5PY -0.00015 -0.00031 0.00008 0.00029 0.00009
|
||
|
147 5PZ 0.00016 0.00029 -0.00012 -0.00022 -0.00005
|
||
|
148 6D 0 0.00000 -0.00001 0.00000 0.00001 0.00002
|
||
|
149 6D+1 -0.00003 -0.00004 0.00002 0.00002 -0.00001
|
||
|
150 6D-1 -0.00001 -0.00003 0.00000 0.00002 -0.00001
|
||
|
151 6D+2 0.00004 0.00000 -0.00004 0.00000 -0.00001
|
||
|
152 6D-2 0.00000 0.00004 0.00000 -0.00004 -0.00002
|
||
|
11 12 13 14 15
|
||
|
(A1G)--O (A2U)--O (EU)--O (EU)--O (EG)--O
|
||
|
Eigenvalues -- -0.75697 -0.67961 -0.49948 -0.49948 -0.47323
|
||
|
1 1 Si 1S 0.04157 0.03714 0.00000 0.00000 0.00000
|
||
|
2 2S -0.16279 -0.14732 0.00000 0.00000 0.00000
|
||
|
3 3S 0.33610 0.30092 0.00000 0.00000 0.00000
|
||
|
4 4S 0.03725 0.03612 0.00000 0.00000 0.00000
|
||
|
5 5S 0.10474 0.11419 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.10367 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.10367 0.00000 -0.09975
|
||
|
8 6PZ 0.01131 -0.04042 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.24924 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.24924 0.00000 0.23924
|
||
|
11 7PZ -0.03487 0.08234 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.02552 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.02552 0.00000 0.02587
|
||
|
14 8PZ -0.00136 0.01007 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.09351 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.09351 0.00000 0.09948
|
||
|
17 9PZ -0.01299 0.01501 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00934 -0.01382 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.01730 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.01730 0.00000 0.03389
|
||
|
21 10D+2 0.00000 0.00000 -0.04199 0.00000 -0.04497
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.04199 0.00000
|
||
|
23 11D 0 0.00501 -0.01977 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.02358 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.02358 0.00000 0.03624
|
||
|
26 11D+2 0.00000 0.00000 -0.04018 0.00000 -0.04434
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.04018 0.00000
|
||
|
28 12F 0 -0.01135 -0.00626 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00031 0.00000
|
||
|
30 12F-1 0.00000 0.00000 -0.00031 0.00000 -0.00690
|
||
|
31 12F+2 0.00000 0.00000 -0.01259 0.00000 -0.01237
|
||
|
32 12F-2 0.00000 0.00000 0.00000 -0.01259 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.00907 -0.01250 0.00000 0.00000 0.00000
|
||
|
35 2 Si 1S 0.04157 -0.03714 0.00000 0.00000 0.00000
|
||
|
36 2S -0.16279 0.14732 0.00000 0.00000 0.00000
|
||
|
37 3S 0.33610 -0.30092 0.00000 0.00000 0.00000
|
||
|
38 4S 0.03725 -0.03612 0.00000 0.00000 0.00000
|
||
|
39 5S 0.10474 -0.11419 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.10367 0.00000
|
||
|
41 6PY 0.00000 0.00000 -0.10367 0.00000 0.09975
|
||
|
42 6PZ -0.01131 -0.04042 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.24924 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.24924 0.00000 -0.23924
|
||
|
45 7PZ 0.03487 0.08234 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.02552 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.02552 0.00000 -0.02587
|
||
|
48 8PZ 0.00136 0.01007 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.09351 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.09351 0.00000 -0.09948
|
||
|
51 9PZ 0.01299 0.01501 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00934 0.01382 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 -0.01730 0.00000
|
||
|
54 10D-1 0.00000 0.00000 -0.01730 0.00000 0.03389
|
||
|
55 10D+2 0.00000 0.00000 0.04199 0.00000 -0.04497
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.04199 0.00000
|
||
|
57 11D 0 0.00501 0.01977 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 -0.02358 0.00000
|
||
|
59 11D-1 0.00000 0.00000 -0.02358 0.00000 0.03624
|
||
|
60 11D+2 0.00000 0.00000 0.04018 0.00000 -0.04434
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.04018 0.00000
|
||
|
62 12F 0 0.01135 -0.00626 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 -0.00031 0.00000
|
||
|
64 12F-1 0.00000 0.00000 -0.00031 0.00000 0.00690
|
||
|
65 12F+2 0.00000 0.00000 -0.01259 0.00000 0.01237
|
||
|
66 12F-2 0.00000 0.00000 0.00000 -0.01259 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00907 -0.01250 0.00000 0.00000 0.00000
|
||
|
69 3 H 1S 0.04941 0.06298 0.10760 0.00000 0.11434
|
||
|
70 2S 0.08048 0.10268 0.17211 0.00000 0.18298
|
||
|
71 3S 0.02678 0.04199 0.10355 0.00000 0.12014
|
||
|
72 4PX 0.00000 0.00000 0.00000 0.00087 0.00000
|
||
|
73 4PY -0.00372 -0.00433 -0.00464 0.00000 -0.00479
|
||
|
74 4PZ -0.00156 -0.00129 -0.00243 0.00000 -0.00197
|
||
|
75 5PX 0.00000 0.00000 0.00000 0.00644 0.00000
|
||
|
76 5PY -0.00689 -0.00821 -0.00139 0.00000 -0.00128
|
||
|
77 5PZ -0.00304 -0.00152 -0.00277 0.00000 -0.00304
|
||
|
78 6D 0 -0.00059 -0.00099 0.00009 0.00000 0.00002
|
||
|
79 6D+1 0.00000 0.00000 0.00000 -0.00022 0.00000
|
||
|
80 6D-1 0.00104 0.00080 0.00107 0.00000 0.00062
|
||
|
81 6D+2 -0.00143 -0.00160 -0.00053 0.00000 -0.00053
|
||
|
82 6D-2 0.00000 0.00000 0.00000 -0.00138 0.00000
|
||
|
83 4 H 1S 0.04941 0.06298 -0.05380 -0.09318 -0.05717
|
||
|
84 2S 0.08048 0.10268 -0.08606 -0.14905 -0.09149
|
||
|
85 3S 0.02678 0.04199 -0.05177 -0.08968 -0.06007
|
||
|
86 4PX 0.00322 0.00375 -0.00238 -0.00326 -0.00245
|
||
|
87 4PY 0.00186 0.00217 -0.00051 -0.00238 -0.00055
|
||
|
88 4PZ -0.00156 -0.00129 0.00122 0.00210 0.00098
|
||
|
89 5PX 0.00597 0.00711 -0.00339 0.00057 -0.00303
|
||
|
90 5PY 0.00345 0.00411 0.00449 -0.00339 0.00396
|
||
|
91 5PZ -0.00304 -0.00152 0.00138 0.00240 0.00152
|
||
|
92 6D 0 -0.00059 -0.00099 -0.00004 -0.00008 -0.00001
|
||
|
93 6D+1 -0.00090 -0.00069 0.00056 0.00075 0.00036
|
||
|
94 6D-1 -0.00052 -0.00040 0.00011 0.00056 0.00000
|
||
|
95 6D+2 0.00071 0.00080 -0.00116 0.00037 -0.00114
|
||
|
96 6D-2 0.00124 0.00139 0.00037 -0.00074 0.00035
|
||
|
97 5 H 1S 0.04941 0.06298 -0.05380 0.09318 -0.05717
|
||
|
98 2S 0.08048 0.10268 -0.08606 0.14905 -0.09149
|
||
|
99 3S 0.02678 0.04199 -0.05177 0.08968 -0.06007
|
||
|
100 4PX -0.00322 -0.00375 0.00238 -0.00326 0.00245
|
||
|
101 4PY 0.00186 0.00217 -0.00051 0.00238 -0.00055
|
||
|
102 4PZ -0.00156 -0.00129 0.00122 -0.00210 0.00098
|
||
|
103 5PX -0.00597 -0.00711 0.00339 0.00057 0.00303
|
||
|
104 5PY 0.00345 0.00411 0.00449 0.00339 0.00396
|
||
|
105 5PZ -0.00304 -0.00152 0.00138 -0.00240 0.00152
|
||
|
106 6D 0 -0.00059 -0.00099 -0.00004 0.00008 -0.00001
|
||
|
107 6D+1 0.00090 0.00069 -0.00056 0.00075 -0.00036
|
||
|
108 6D-1 -0.00052 -0.00040 0.00011 -0.00056 0.00000
|
||
|
109 6D+2 0.00071 0.00080 -0.00116 -0.00037 -0.00114
|
||
|
110 6D-2 -0.00124 -0.00139 -0.00037 -0.00074 -0.00035
|
||
|
111 6 H 1S 0.04941 -0.06298 -0.10760 0.00000 0.11434
|
||
|
112 2S 0.08048 -0.10268 -0.17211 0.00000 0.18298
|
||
|
113 3S 0.02678 -0.04199 -0.10355 0.00000 0.12014
|
||
|
114 4PX 0.00000 0.00000 0.00000 0.00087 0.00000
|
||
|
115 4PY 0.00372 -0.00433 -0.00464 0.00000 0.00479
|
||
|
116 4PZ 0.00156 -0.00129 -0.00243 0.00000 0.00197
|
||
|
117 5PX 0.00000 0.00000 0.00000 0.00644 0.00000
|
||
|
118 5PY 0.00689 -0.00821 -0.00139 0.00000 0.00128
|
||
|
119 5PZ 0.00304 -0.00152 -0.00277 0.00000 0.00304
|
||
|
120 6D 0 -0.00059 0.00099 -0.00009 0.00000 0.00002
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00022 0.00000
|
||
|
122 6D-1 0.00104 -0.00080 -0.00107 0.00000 0.00062
|
||
|
123 6D+2 -0.00143 0.00160 0.00053 0.00000 -0.00053
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00138 0.00000
|
||
|
125 7 H 1S 0.04941 -0.06298 0.05380 -0.09318 -0.05717
|
||
|
126 2S 0.08048 -0.10268 0.08606 -0.14905 -0.09149
|
||
|
127 3S 0.02678 -0.04199 0.05177 -0.08968 -0.06007
|
||
|
128 4PX 0.00322 -0.00375 0.00238 -0.00326 -0.00245
|
||
|
129 4PY -0.00186 0.00217 -0.00051 0.00238 0.00055
|
||
|
130 4PZ 0.00156 -0.00129 0.00122 -0.00210 -0.00098
|
||
|
131 5PX 0.00597 -0.00711 0.00339 0.00057 -0.00303
|
||
|
132 5PY -0.00345 0.00411 0.00449 0.00339 -0.00396
|
||
|
133 5PZ 0.00304 -0.00152 0.00138 -0.00240 -0.00152
|
||
|
134 6D 0 -0.00059 0.00099 0.00004 -0.00008 -0.00001
|
||
|
135 6D+1 0.00090 -0.00069 0.00056 -0.00075 -0.00036
|
||
|
136 6D-1 -0.00052 0.00040 -0.00011 0.00056 0.00000
|
||
|
137 6D+2 0.00071 -0.00080 0.00116 0.00037 -0.00114
|
||
|
138 6D-2 -0.00124 0.00139 0.00037 0.00074 -0.00035
|
||
|
139 8 H 1S 0.04941 -0.06298 0.05380 0.09318 -0.05717
|
||
|
140 2S 0.08048 -0.10268 0.08606 0.14905 -0.09149
|
||
|
141 3S 0.02678 -0.04199 0.05177 0.08968 -0.06007
|
||
|
142 4PX -0.00322 0.00375 -0.00238 -0.00326 0.00245
|
||
|
143 4PY -0.00186 0.00217 -0.00051 -0.00238 0.00055
|
||
|
144 4PZ 0.00156 -0.00129 0.00122 0.00210 -0.00098
|
||
|
145 5PX -0.00597 0.00711 -0.00339 0.00057 0.00303
|
||
|
146 5PY -0.00345 0.00411 0.00449 -0.00339 -0.00396
|
||
|
147 5PZ 0.00304 -0.00152 0.00138 0.00240 -0.00152
|
||
|
148 6D 0 -0.00059 0.00099 0.00004 0.00008 -0.00001
|
||
|
149 6D+1 -0.00090 0.00069 -0.00056 -0.00075 0.00036
|
||
|
150 6D-1 -0.00052 0.00040 -0.00011 -0.00056 0.00000
|
||
|
151 6D+2 0.00071 -0.00080 0.00116 -0.00037 -0.00114
|
||
|
152 6D-2 0.00124 -0.00139 -0.00037 0.00074 0.00035
|
||
|
16 17 18 19 20
|
||
|
(EG)--O (A1G)--O (A2U)--V (EU)--V (EU)--V
|
||
|
Eigenvalues -- -0.47323 -0.40506 0.13106 0.13257 0.13257
|
||
|
1 1 Si 1S 0.00000 -0.00813 0.02181 0.00000 0.00000
|
||
|
2 2S 0.00000 0.03004 -0.11055 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.07524 0.13797 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.00721 -0.06380 0.00000 0.00000
|
||
|
5 5S 0.00000 -0.06988 2.88939 0.00000 0.00000
|
||
|
6 6PX -0.09975 0.00000 0.00000 -0.05382 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.05382
|
||
|
8 6PZ 0.00000 -0.13828 0.05714 0.00000 0.00000
|
||
|
9 7PX 0.23924 0.00000 0.00000 0.14111 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.14111
|
||
|
11 7PZ 0.00000 0.34251 -0.15698 0.00000 0.00000
|
||
|
12 8PX 0.02587 0.00000 0.00000 0.01678 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.01678
|
||
|
14 8PZ 0.00000 0.03663 -0.00926 0.00000 0.00000
|
||
|
15 9PX 0.09948 0.00000 0.00000 1.01042 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 1.01042
|
||
|
17 9PZ 0.00000 0.15472 -2.07594 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.05278 0.28702 0.00000 0.00000
|
||
|
19 10D+1 0.03389 0.00000 0.00000 -0.03534 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.03534
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.06070
|
||
|
22 10D-2 -0.04497 0.00000 0.00000 -0.06070 0.00000
|
||
|
23 11D 0 0.00000 -0.05480 -0.07214 0.00000 0.00000
|
||
|
24 11D+1 0.03624 0.00000 0.00000 -0.07055 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.07055
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.04987
|
||
|
27 11D-2 -0.04434 0.00000 0.00000 0.04987 0.00000
|
||
|
28 12F 0 0.00000 0.00193 -0.04707 0.00000 0.00000
|
||
|
29 12F+1 -0.00690 0.00000 0.00000 0.00517 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00517
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 -0.00386
|
||
|
32 12F-2 -0.01237 0.00000 0.00000 -0.00386 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 -0.00999 -0.01184 0.00000 0.00000
|
||
|
35 2 Si 1S 0.00000 -0.00813 -0.02181 0.00000 0.00000
|
||
|
36 2S 0.00000 0.03004 0.11055 0.00000 0.00000
|
||
|
37 3S 0.00000 -0.07524 -0.13797 0.00000 0.00000
|
||
|
38 4S 0.00000 -0.00721 0.06380 0.00000 0.00000
|
||
|
39 5S 0.00000 -0.06988 -2.88939 0.00000 0.00000
|
||
|
40 6PX 0.09975 0.00000 0.00000 -0.05382 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.05382
|
||
|
42 6PZ 0.00000 0.13828 0.05714 0.00000 0.00000
|
||
|
43 7PX -0.23924 0.00000 0.00000 0.14111 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.14111
|
||
|
45 7PZ 0.00000 -0.34251 -0.15698 0.00000 0.00000
|
||
|
46 8PX -0.02587 0.00000 0.00000 0.01678 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.01678
|
||
|
48 8PZ 0.00000 -0.03663 -0.00926 0.00000 0.00000
|
||
|
49 9PX -0.09948 0.00000 0.00000 1.01042 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 1.01042
|
||
|
51 9PZ 0.00000 -0.15472 -2.07594 0.00000 0.00000
|
||
|
52 10D 0 0.00000 -0.05278 -0.28702 0.00000 0.00000
|
||
|
53 10D+1 0.03389 0.00000 0.00000 0.03534 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.03534
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.06070
|
||
|
56 10D-2 -0.04497 0.00000 0.00000 0.06070 0.00000
|
||
|
57 11D 0 0.00000 -0.05480 0.07214 0.00000 0.00000
|
||
|
58 11D+1 0.03624 0.00000 0.00000 0.07055 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.07055
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 -0.04987
|
||
|
61 11D-2 -0.04434 0.00000 0.00000 -0.04987 0.00000
|
||
|
62 12F 0 0.00000 -0.00193 -0.04707 0.00000 0.00000
|
||
|
63 12F+1 0.00690 0.00000 0.00000 0.00517 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00517
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 -0.00386
|
||
|
66 12F-2 0.01237 0.00000 0.00000 -0.00386 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00999 -0.01184 0.00000 0.00000
|
||
|
69 3 H 1S 0.00000 0.04551 -0.00238 0.00000 -0.05957
|
||
|
70 2S 0.00000 0.07685 0.01559 0.00000 -0.15794
|
||
|
71 3S 0.00000 0.06993 -0.25501 0.00000 -0.98560
|
||
|
72 4PX 0.00087 0.00000 0.00000 0.00317 0.00000
|
||
|
73 4PY 0.00000 -0.00204 -0.00228 0.00000 -0.00505
|
||
|
74 4PZ 0.00000 0.00099 -0.00649 0.00000 -0.00442
|
||
|
75 5PX 0.00571 0.00000 0.00000 0.01480 0.00000
|
||
|
76 5PY 0.00000 -0.00308 0.02881 0.00000 0.03875
|
||
|
77 5PZ 0.00000 0.00476 0.00163 0.00000 0.00166
|
||
|
78 6D 0 0.00000 -0.00092 0.00140 0.00000 -0.00048
|
||
|
79 6D+1 -0.00021 0.00000 0.00000 -0.00154 0.00000
|
||
|
80 6D-1 0.00000 -0.00043 0.00061 0.00000 0.00080
|
||
|
81 6D+2 0.00000 -0.00063 0.00337 0.00000 -0.00046
|
||
|
82 6D-2 -0.00134 0.00000 0.00000 -0.00109 0.00000
|
||
|
83 4 H 1S -0.09902 0.04551 -0.00238 0.05159 0.02979
|
||
|
84 2S -0.15846 0.07685 0.01559 0.13678 0.07897
|
||
|
85 3S -0.10405 0.06993 -0.25501 0.85355 0.49280
|
||
|
86 4PX -0.00338 0.00176 0.00197 -0.00300 -0.00356
|
||
|
87 4PY -0.00245 0.00102 0.00114 -0.00356 0.00112
|
||
|
88 4PZ 0.00170 0.00099 -0.00649 0.00382 0.00221
|
||
|
89 5PX 0.00047 0.00267 -0.02495 0.03276 0.01037
|
||
|
90 5PY -0.00303 0.00154 -0.01440 0.01037 0.02079
|
||
|
91 5PZ 0.00263 0.00476 0.00163 -0.00144 -0.00083
|
||
|
92 6D 0 -0.00002 -0.00092 0.00140 0.00042 0.00024
|
||
|
93 6D+1 0.00041 0.00037 -0.00053 0.00022 0.00101
|
||
|
94 6D-1 0.00036 0.00022 -0.00030 0.00101 -0.00095
|
||
|
95 6D+2 0.00035 0.00032 -0.00169 0.00027 -0.00093
|
||
|
96 6D-2 -0.00073 0.00055 -0.00292 -0.00062 0.00027
|
||
|
97 5 H 1S 0.09902 0.04551 -0.00238 -0.05159 0.02979
|
||
|
98 2S 0.15846 0.07685 0.01559 -0.13678 0.07897
|
||
|
99 3S 0.10405 0.06993 -0.25501 -0.85355 0.49280
|
||
|
100 4PX -0.00338 -0.00176 -0.00197 -0.00300 0.00356
|
||
|
101 4PY 0.00245 0.00102 0.00114 0.00356 0.00112
|
||
|
102 4PZ -0.00170 0.00099 -0.00649 -0.00382 0.00221
|
||
|
103 5PX 0.00047 -0.00267 0.02495 0.03276 -0.01037
|
||
|
104 5PY 0.00303 0.00154 -0.01440 -0.01037 0.02079
|
||
|
105 5PZ -0.00263 0.00476 0.00163 0.00144 -0.00083
|
||
|
106 6D 0 0.00002 -0.00092 0.00140 -0.00042 0.00024
|
||
|
107 6D+1 0.00041 -0.00037 0.00053 0.00022 -0.00101
|
||
|
108 6D-1 -0.00036 0.00022 -0.00030 -0.00101 -0.00095
|
||
|
109 6D+2 -0.00035 0.00032 -0.00169 -0.00027 -0.00093
|
||
|
110 6D-2 -0.00073 -0.00055 0.00292 -0.00062 -0.00027
|
||
|
111 6 H 1S 0.00000 0.04551 0.00238 0.00000 0.05957
|
||
|
112 2S 0.00000 0.07685 -0.01559 0.00000 0.15794
|
||
|
113 3S 0.00000 0.06993 0.25501 0.00000 0.98560
|
||
|
114 4PX -0.00087 0.00000 0.00000 0.00317 0.00000
|
||
|
115 4PY 0.00000 0.00204 -0.00228 0.00000 -0.00505
|
||
|
116 4PZ 0.00000 -0.00099 -0.00649 0.00000 -0.00442
|
||
|
117 5PX -0.00571 0.00000 0.00000 0.01480 0.00000
|
||
|
118 5PY 0.00000 0.00308 0.02881 0.00000 0.03875
|
||
|
119 5PZ 0.00000 -0.00476 0.00163 0.00000 0.00166
|
||
|
120 6D 0 0.00000 -0.00092 -0.00140 0.00000 0.00048
|
||
|
121 6D+1 -0.00021 0.00000 0.00000 0.00154 0.00000
|
||
|
122 6D-1 0.00000 -0.00043 -0.00061 0.00000 -0.00080
|
||
|
123 6D+2 0.00000 -0.00063 -0.00337 0.00000 0.00046
|
||
|
124 6D-2 -0.00134 0.00000 0.00000 0.00109 0.00000
|
||
|
125 7 H 1S 0.09902 0.04551 0.00238 0.05159 -0.02979
|
||
|
126 2S 0.15846 0.07685 -0.01559 0.13678 -0.07897
|
||
|
127 3S 0.10405 0.06993 0.25501 0.85355 -0.49280
|
||
|
128 4PX 0.00338 0.00176 -0.00197 -0.00300 0.00356
|
||
|
129 4PY -0.00245 -0.00102 0.00114 0.00356 0.00112
|
||
|
130 4PZ 0.00170 -0.00099 -0.00649 -0.00382 0.00221
|
||
|
131 5PX -0.00047 0.00267 0.02495 0.03276 -0.01037
|
||
|
132 5PY -0.00303 -0.00154 -0.01440 -0.01037 0.02079
|
||
|
133 5PZ 0.00263 -0.00476 0.00163 0.00144 -0.00083
|
||
|
134 6D 0 0.00002 -0.00092 -0.00140 0.00042 -0.00024
|
||
|
135 6D+1 0.00041 -0.00037 -0.00053 -0.00022 0.00101
|
||
|
136 6D-1 -0.00036 0.00022 0.00030 0.00101 0.00095
|
||
|
137 6D+2 -0.00035 0.00032 0.00169 0.00027 0.00093
|
||
|
138 6D-2 -0.00073 -0.00055 -0.00292 0.00062 0.00027
|
||
|
139 8 H 1S -0.09902 0.04551 0.00238 -0.05159 -0.02979
|
||
|
140 2S -0.15846 0.07685 -0.01559 -0.13678 -0.07897
|
||
|
141 3S -0.10405 0.06993 0.25501 -0.85355 -0.49280
|
||
|
142 4PX 0.00338 -0.00176 0.00197 -0.00300 -0.00356
|
||
|
143 4PY 0.00245 -0.00102 0.00114 -0.00356 0.00112
|
||
|
144 4PZ -0.00170 -0.00099 -0.00649 0.00382 0.00221
|
||
|
145 5PX -0.00047 -0.00267 -0.02495 0.03276 0.01037
|
||
|
146 5PY 0.00303 -0.00154 -0.01440 0.01037 0.02079
|
||
|
147 5PZ -0.00263 -0.00476 0.00163 -0.00144 -0.00083
|
||
|
148 6D 0 -0.00002 -0.00092 -0.00140 -0.00042 -0.00024
|
||
|
149 6D+1 0.00041 0.00037 0.00053 -0.00022 -0.00101
|
||
|
150 6D-1 0.00036 0.00022 0.00030 -0.00101 0.00095
|
||
|
151 6D+2 0.00035 0.00032 0.00169 -0.00027 0.00093
|
||
|
152 6D-2 -0.00073 0.00055 0.00292 0.00062 -0.00027
|
||
|
21 22 23 24 25
|
||
|
(A1G)--V (EG)--V (EG)--V (A2U)--V (A1G)--V
|
||
|
Eigenvalues -- 0.14784 0.16888 0.16888 0.19915 0.26110
|
||
|
1 1 Si 1S 0.02433 0.00000 0.00000 0.02144 -0.01161
|
||
|
2 2S -0.06131 0.00000 0.00000 -0.08342 0.00899
|
||
|
3 3S 0.31246 0.00000 0.00000 0.20750 -0.20078
|
||
|
4 4S 0.01329 0.00000 0.00000 -0.01423 -0.04764
|
||
|
5 5S 1.83033 0.00000 0.00000 2.27680 0.03567
|
||
|
6 6PX 0.00000 -0.05638 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.05638 0.00000 0.00000
|
||
|
8 6PZ -0.03106 0.00000 0.00000 -0.04650 0.03945
|
||
|
9 7PX 0.00000 0.12234 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.12234 0.00000 0.00000
|
||
|
11 7PZ -0.00063 0.00000 0.00000 0.17543 -0.43532
|
||
|
12 8PX 0.00000 0.02363 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.02363 0.00000 0.00000
|
||
|
14 8PZ 0.01791 0.00000 0.00000 0.01392 0.00574
|
||
|
15 9PX 0.00000 2.01407 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 2.01407 0.00000 0.00000
|
||
|
17 9PZ 0.85380 0.00000 0.00000 0.92755 0.60754
|
||
|
18 10D 0 0.01508 0.00000 0.00000 -0.03185 0.09051
|
||
|
19 10D+1 0.00000 0.08856 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.08856 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.03501 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.03501 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.05312 0.00000 0.00000 0.02639 0.08252
|
||
|
24 11D+1 0.00000 0.01451 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.01451 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.05001 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.05001 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00204 0.00000 0.00000 -0.00615 0.00055
|
||
|
29 12F+1 0.00000 -0.00737 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 -0.00737 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 -0.02271 0.00000 0.00000
|
||
|
32 12F-2 0.00000 -0.02271 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00429 0.00000 0.00000 -0.01494 -0.03976
|
||
|
35 2 Si 1S 0.02433 0.00000 0.00000 -0.02144 -0.01161
|
||
|
36 2S -0.06131 0.00000 0.00000 0.08342 0.00899
|
||
|
37 3S 0.31246 0.00000 0.00000 -0.20750 -0.20078
|
||
|
38 4S 0.01329 0.00000 0.00000 0.01423 -0.04764
|
||
|
39 5S 1.83033 0.00000 0.00000 -2.27680 0.03567
|
||
|
40 6PX 0.00000 0.05638 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.05638 0.00000 0.00000
|
||
|
42 6PZ 0.03106 0.00000 0.00000 -0.04650 -0.03945
|
||
|
43 7PX 0.00000 -0.12234 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 -0.12234 0.00000 0.00000
|
||
|
45 7PZ 0.00063 0.00000 0.00000 0.17543 0.43532
|
||
|
46 8PX 0.00000 -0.02363 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 -0.02363 0.00000 0.00000
|
||
|
48 8PZ -0.01791 0.00000 0.00000 0.01392 -0.00574
|
||
|
49 9PX 0.00000 -2.01407 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 -2.01407 0.00000 0.00000
|
||
|
51 9PZ -0.85380 0.00000 0.00000 0.92755 -0.60754
|
||
|
52 10D 0 0.01508 0.00000 0.00000 0.03185 0.09051
|
||
|
53 10D+1 0.00000 0.08856 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.08856 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 -0.03501 0.00000 0.00000
|
||
|
56 10D-2 0.00000 -0.03501 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.05312 0.00000 0.00000 -0.02639 0.08252
|
||
|
58 11D+1 0.00000 0.01451 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.01451 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.05001 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.05001 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.00204 0.00000 0.00000 -0.00615 -0.00055
|
||
|
63 12F+1 0.00000 0.00737 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00737 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.02271 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.02271 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 -0.00429 0.00000 0.00000 -0.01494 0.03976
|
||
|
69 3 H 1S -0.02603 0.00000 -0.02544 -0.03276 -0.01205
|
||
|
70 2S 0.05071 0.00000 -0.05434 -0.01543 -0.26946
|
||
|
71 3S -1.01327 0.00000 -1.57853 -1.25119 0.36459
|
||
|
72 4PX 0.00000 0.00857 0.00000 0.00000 0.00000
|
||
|
73 4PY -0.01089 0.00000 -0.00960 -0.01115 0.00550
|
||
|
74 4PZ -0.00037 0.00000 -0.00705 -0.00134 0.00569
|
||
|
75 5PX 0.00000 0.00584 0.00000 0.00000 0.00000
|
||
|
76 5PY 0.02760 0.00000 0.05573 0.04474 -0.00263
|
||
|
77 5PZ 0.01650 0.00000 0.04560 0.02834 0.00927
|
||
|
78 6D 0 -0.00009 0.00000 0.00044 0.00074 -0.00235
|
||
|
79 6D+1 0.00000 -0.00095 0.00000 0.00000 0.00000
|
||
|
80 6D-1 -0.00068 0.00000 0.00105 -0.00222 -0.00085
|
||
|
81 6D+2 -0.00042 0.00000 0.00081 0.00152 -0.00226
|
||
|
82 6D-2 0.00000 -0.00171 0.00000 0.00000 0.00000
|
||
|
83 4 H 1S -0.02603 0.02203 0.01272 -0.03276 -0.01205
|
||
|
84 2S 0.05071 0.04706 0.02717 -0.01543 -0.26946
|
||
|
85 3S -1.01327 1.36705 0.78927 -1.25119 0.36459
|
||
|
86 4PX 0.00943 -0.00506 -0.00787 0.00965 -0.00476
|
||
|
87 4PY 0.00544 -0.00787 0.00403 0.00557 -0.00275
|
||
|
88 4PZ -0.00037 0.00611 0.00353 -0.00134 0.00569
|
||
|
89 5PX -0.02390 0.04326 0.02161 -0.03875 0.00227
|
||
|
90 5PY -0.01380 0.02161 0.01831 -0.02237 0.00131
|
||
|
91 5PZ 0.01650 -0.03949 -0.02280 0.02834 0.00927
|
||
|
92 6D 0 -0.00009 -0.00038 -0.00022 0.00074 -0.00235
|
||
|
93 6D+1 0.00059 0.00055 0.00086 0.00193 0.00074
|
||
|
94 6D-1 0.00034 0.00086 -0.00045 0.00111 0.00043
|
||
|
95 6D+2 0.00021 0.00109 -0.00108 -0.00076 0.00113
|
||
|
96 6D-2 0.00036 0.00018 0.00109 -0.00132 0.00195
|
||
|
97 5 H 1S -0.02603 -0.02203 0.01272 -0.03276 -0.01205
|
||
|
98 2S 0.05071 -0.04706 0.02717 -0.01543 -0.26946
|
||
|
99 3S -1.01327 -1.36705 0.78927 -1.25119 0.36459
|
||
|
100 4PX -0.00943 -0.00506 0.00787 -0.00965 0.00476
|
||
|
101 4PY 0.00544 0.00787 0.00403 0.00557 -0.00275
|
||
|
102 4PZ -0.00037 -0.00611 0.00353 -0.00134 0.00569
|
||
|
103 5PX 0.02390 0.04326 -0.02161 0.03875 -0.00227
|
||
|
104 5PY -0.01380 -0.02161 0.01831 -0.02237 0.00131
|
||
|
105 5PZ 0.01650 0.03949 -0.02280 0.02834 0.00927
|
||
|
106 6D 0 -0.00009 0.00038 -0.00022 0.00074 -0.00235
|
||
|
107 6D+1 -0.00059 0.00055 -0.00086 -0.00193 -0.00074
|
||
|
108 6D-1 0.00034 -0.00086 -0.00045 0.00111 0.00043
|
||
|
109 6D+2 0.00021 -0.00109 -0.00108 -0.00076 0.00113
|
||
|
110 6D-2 -0.00036 0.00018 -0.00109 0.00132 -0.00195
|
||
|
111 6 H 1S -0.02603 0.00000 -0.02544 0.03276 -0.01205
|
||
|
112 2S 0.05071 0.00000 -0.05434 0.01543 -0.26946
|
||
|
113 3S -1.01327 0.00000 -1.57853 1.25119 0.36459
|
||
|
114 4PX 0.00000 -0.00857 0.00000 0.00000 0.00000
|
||
|
115 4PY 0.01089 0.00000 0.00960 -0.01115 -0.00550
|
||
|
116 4PZ 0.00037 0.00000 0.00705 -0.00134 -0.00569
|
||
|
117 5PX 0.00000 -0.00584 0.00000 0.00000 0.00000
|
||
|
118 5PY -0.02760 0.00000 -0.05573 0.04474 0.00263
|
||
|
119 5PZ -0.01650 0.00000 -0.04560 0.02834 -0.00927
|
||
|
120 6D 0 -0.00009 0.00000 0.00044 -0.00074 -0.00235
|
||
|
121 6D+1 0.00000 -0.00095 0.00000 0.00000 0.00000
|
||
|
122 6D-1 -0.00068 0.00000 0.00105 0.00222 -0.00085
|
||
|
123 6D+2 -0.00042 0.00000 0.00081 -0.00152 -0.00226
|
||
|
124 6D-2 0.00000 -0.00171 0.00000 0.00000 0.00000
|
||
|
125 7 H 1S -0.02603 -0.02203 0.01272 0.03276 -0.01205
|
||
|
126 2S 0.05071 -0.04706 0.02717 0.01543 -0.26946
|
||
|
127 3S -1.01327 -1.36705 0.78927 1.25119 0.36459
|
||
|
128 4PX 0.00943 0.00506 -0.00787 -0.00965 -0.00476
|
||
|
129 4PY -0.00544 -0.00787 -0.00403 0.00557 0.00275
|
||
|
130 4PZ 0.00037 0.00611 -0.00353 -0.00134 -0.00569
|
||
|
131 5PX -0.02390 -0.04326 0.02161 0.03875 0.00227
|
||
|
132 5PY 0.01380 0.02161 -0.01831 -0.02237 -0.00131
|
||
|
133 5PZ -0.01650 -0.03949 0.02280 0.02834 -0.00927
|
||
|
134 6D 0 -0.00009 0.00038 -0.00022 -0.00074 -0.00235
|
||
|
135 6D+1 -0.00059 0.00055 -0.00086 0.00193 -0.00074
|
||
|
136 6D-1 0.00034 -0.00086 -0.00045 -0.00111 0.00043
|
||
|
137 6D+2 0.00021 -0.00109 -0.00108 0.00076 0.00113
|
||
|
138 6D-2 -0.00036 0.00018 -0.00109 -0.00132 -0.00195
|
||
|
139 8 H 1S -0.02603 0.02203 0.01272 0.03276 -0.01205
|
||
|
140 2S 0.05071 0.04706 0.02717 0.01543 -0.26946
|
||
|
141 3S -1.01327 1.36705 0.78927 1.25119 0.36459
|
||
|
142 4PX -0.00943 0.00506 0.00787 0.00965 0.00476
|
||
|
143 4PY -0.00544 0.00787 -0.00403 0.00557 0.00275
|
||
|
144 4PZ 0.00037 -0.00611 -0.00353 -0.00134 -0.00569
|
||
|
145 5PX 0.02390 -0.04326 -0.02161 -0.03875 -0.00227
|
||
|
146 5PY 0.01380 -0.02161 -0.01831 -0.02237 -0.00131
|
||
|
147 5PZ -0.01650 0.03949 0.02280 0.02834 -0.00927
|
||
|
148 6D 0 -0.00009 -0.00038 -0.00022 -0.00074 -0.00235
|
||
|
149 6D+1 0.00059 0.00055 0.00086 -0.00193 0.00074
|
||
|
150 6D-1 0.00034 0.00086 -0.00045 -0.00111 0.00043
|
||
|
151 6D+2 0.00021 0.00109 -0.00108 0.00076 0.00113
|
||
|
152 6D-2 0.00036 0.00018 0.00109 0.00132 0.00195
|
||
|
26 27 28 29 30
|
||
|
(EU)--V (EU)--V (EG)--V (EG)--V (EU)--V
|
||
|
Eigenvalues -- 0.29121 0.29121 0.31807 0.31807 0.32626
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX -0.06584 0.00000 -0.04468 0.00000 -0.00847
|
||
|
7 6PY 0.00000 0.06584 0.00000 0.04468 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.50939 0.00000 0.55723 0.00000 0.20781
|
||
|
10 7PY 0.00000 -0.50939 0.00000 -0.55723 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00333 0.00000 -0.01076 0.00000 -0.00816
|
||
|
13 8PY 0.00000 -0.00333 0.00000 0.01076 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX -0.10924 0.00000 0.25315 0.00000 0.99121
|
||
|
16 9PY 0.00000 0.10924 0.00000 -0.25315 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 -0.11492 0.00000 0.16616 0.00000 0.63853
|
||
|
20 10D-1 0.00000 0.11492 0.00000 -0.16616 0.00000
|
||
|
21 10D+2 0.00000 0.16612 0.00000 0.41757 0.00000
|
||
|
22 10D-2 -0.16612 0.00000 -0.41757 0.00000 0.01217
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.01226 0.00000 0.02323 0.00000 0.07001
|
||
|
25 11D-1 0.00000 -0.01226 0.00000 -0.02323 0.00000
|
||
|
26 11D+2 0.00000 0.03815 0.00000 0.06395 0.00000
|
||
|
27 11D-2 -0.03815 0.00000 -0.06395 0.00000 0.00296
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00444 0.00000 -0.02602 0.00000 0.00560
|
||
|
30 12F-1 0.00000 -0.00444 0.00000 0.02602 0.00000
|
||
|
31 12F+2 0.00000 -0.01715 0.00000 0.03495 0.00000
|
||
|
32 12F-2 0.01715 0.00000 -0.03495 0.00000 -0.03101
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PX -0.06584 0.00000 0.04468 0.00000 -0.00847
|
||
|
41 6PY 0.00000 0.06584 0.00000 -0.04468 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.50939 0.00000 -0.55723 0.00000 0.20781
|
||
|
44 7PY 0.00000 -0.50939 0.00000 0.55723 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00333 0.00000 0.01076 0.00000 -0.00816
|
||
|
47 8PY 0.00000 -0.00333 0.00000 -0.01076 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX -0.10924 0.00000 -0.25315 0.00000 0.99121
|
||
|
50 9PY 0.00000 0.10924 0.00000 0.25315 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.11492 0.00000 0.16616 0.00000 -0.63853
|
||
|
54 10D-1 0.00000 -0.11492 0.00000 -0.16616 0.00000
|
||
|
55 10D+2 0.00000 -0.16612 0.00000 0.41757 0.00000
|
||
|
56 10D-2 0.16612 0.00000 -0.41757 0.00000 -0.01217
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 -0.01226 0.00000 0.02323 0.00000 -0.07001
|
||
|
59 11D-1 0.00000 0.01226 0.00000 -0.02323 0.00000
|
||
|
60 11D+2 0.00000 -0.03815 0.00000 0.06395 0.00000
|
||
|
61 11D-2 0.03815 0.00000 -0.06395 0.00000 -0.00296
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00444 0.00000 0.02602 0.00000 0.00560
|
||
|
64 12F-1 0.00000 -0.00444 0.00000 -0.02602 0.00000
|
||
|
65 12F+2 0.00000 -0.01715 0.00000 -0.03495 0.00000
|
||
|
66 12F-2 0.01715 0.00000 0.03495 0.00000 -0.03101
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 3 H 1S 0.00000 -0.01288 0.00000 -0.02499 0.00000
|
||
|
70 2S 0.00000 -0.37562 0.00000 -0.20279 0.00000
|
||
|
71 3S 0.00000 0.92956 0.00000 1.36820 0.00000
|
||
|
72 4PX -0.00329 0.00000 -0.00402 0.00000 0.00417
|
||
|
73 4PY 0.00000 0.01124 0.00000 0.01607 0.00000
|
||
|
74 4PZ 0.00000 0.00753 0.00000 0.00309 0.00000
|
||
|
75 5PX 0.00399 0.00000 0.01344 0.00000 0.02919
|
||
|
76 5PY 0.00000 -0.03137 0.00000 -0.12185 0.00000
|
||
|
77 5PZ 0.00000 -0.02850 0.00000 -0.01346 0.00000
|
||
|
78 6D 0 0.00000 -0.00069 0.00000 -0.00436 0.00000
|
||
|
79 6D+1 0.00027 0.00000 -0.00136 0.00000 -0.00041
|
||
|
80 6D-1 0.00000 0.00596 0.00000 0.00818 0.00000
|
||
|
81 6D+2 0.00000 -0.00525 0.00000 -0.00952 0.00000
|
||
|
82 6D-2 0.00074 0.00000 -0.00183 0.00000 0.00073
|
||
|
83 4 H 1S -0.01115 0.00644 -0.02164 0.01249 -0.01418
|
||
|
84 2S -0.32530 0.18781 -0.17562 0.10140 0.02036
|
||
|
85 3S 0.80503 -0.46478 1.18489 -0.68410 1.11052
|
||
|
86 4PX -0.00925 0.00344 -0.01305 0.00522 -0.00852
|
||
|
87 4PY -0.00344 0.00528 -0.00522 0.00703 -0.00732
|
||
|
88 4PZ 0.00652 -0.00376 0.00268 -0.00155 0.00201
|
||
|
89 5PX 0.02453 -0.01186 0.09475 -0.04694 0.08356
|
||
|
90 5PY 0.01186 -0.01084 0.04694 -0.04055 0.03139
|
||
|
91 5PZ -0.02468 0.01425 -0.01165 0.00673 -0.04302
|
||
|
92 6D 0 -0.00059 0.00034 -0.00377 0.00218 -0.00349
|
||
|
93 6D+1 -0.00440 0.00269 -0.00647 0.00295 -0.00003
|
||
|
94 6D-1 -0.00269 0.00129 -0.00295 0.00306 0.00022
|
||
|
95 6D+2 0.00195 -0.00186 0.00492 -0.00101 0.00279
|
||
|
96 6D-2 0.00412 -0.00195 0.00668 -0.00492 0.00557
|
||
|
97 5 H 1S 0.01115 0.00644 0.02164 0.01249 0.01418
|
||
|
98 2S 0.32530 0.18781 0.17562 0.10140 -0.02036
|
||
|
99 3S -0.80503 -0.46478 -1.18489 -0.68410 -1.11052
|
||
|
100 4PX -0.00925 -0.00344 -0.01305 -0.00522 -0.00852
|
||
|
101 4PY 0.00344 0.00528 0.00522 0.00703 0.00732
|
||
|
102 4PZ -0.00652 -0.00376 -0.00268 -0.00155 -0.00201
|
||
|
103 5PX 0.02453 0.01186 0.09475 0.04694 0.08356
|
||
|
104 5PY -0.01186 -0.01084 -0.04694 -0.04055 -0.03139
|
||
|
105 5PZ 0.02468 0.01425 0.01165 0.00673 0.04302
|
||
|
106 6D 0 0.00059 0.00034 0.00377 0.00218 0.00349
|
||
|
107 6D+1 -0.00440 -0.00269 -0.00647 -0.00295 -0.00003
|
||
|
108 6D-1 0.00269 0.00129 0.00295 0.00306 -0.00022
|
||
|
109 6D+2 -0.00195 -0.00186 -0.00492 -0.00101 -0.00279
|
||
|
110 6D-2 0.00412 0.00195 0.00668 0.00492 0.00557
|
||
|
111 6 H 1S 0.00000 0.01288 0.00000 -0.02499 0.00000
|
||
|
112 2S 0.00000 0.37562 0.00000 -0.20279 0.00000
|
||
|
113 3S 0.00000 -0.92956 0.00000 1.36820 0.00000
|
||
|
114 4PX -0.00329 0.00000 0.00402 0.00000 0.00417
|
||
|
115 4PY 0.00000 0.01124 0.00000 -0.01607 0.00000
|
||
|
116 4PZ 0.00000 0.00753 0.00000 -0.00309 0.00000
|
||
|
117 5PX 0.00399 0.00000 -0.01344 0.00000 0.02919
|
||
|
118 5PY 0.00000 -0.03137 0.00000 0.12185 0.00000
|
||
|
119 5PZ 0.00000 -0.02850 0.00000 0.01346 0.00000
|
||
|
120 6D 0 0.00000 0.00069 0.00000 -0.00436 0.00000
|
||
|
121 6D+1 -0.00027 0.00000 -0.00136 0.00000 0.00041
|
||
|
122 6D-1 0.00000 -0.00596 0.00000 0.00818 0.00000
|
||
|
123 6D+2 0.00000 0.00525 0.00000 -0.00952 0.00000
|
||
|
124 6D-2 -0.00074 0.00000 -0.00183 0.00000 -0.00073
|
||
|
125 7 H 1S -0.01115 -0.00644 0.02164 0.01249 -0.01418
|
||
|
126 2S -0.32530 -0.18781 0.17562 0.10140 0.02036
|
||
|
127 3S 0.80503 0.46478 -1.18489 -0.68410 1.11052
|
||
|
128 4PX -0.00925 -0.00344 0.01305 0.00522 -0.00852
|
||
|
129 4PY 0.00344 0.00528 -0.00522 -0.00703 0.00732
|
||
|
130 4PZ -0.00652 -0.00376 0.00268 0.00155 -0.00201
|
||
|
131 5PX 0.02453 0.01186 -0.09475 -0.04694 0.08356
|
||
|
132 5PY -0.01186 -0.01084 0.04694 0.04055 -0.03139
|
||
|
133 5PZ 0.02468 0.01425 -0.01165 -0.00673 0.04302
|
||
|
134 6D 0 -0.00059 -0.00034 0.00377 0.00218 -0.00349
|
||
|
135 6D+1 0.00440 0.00269 -0.00647 -0.00295 0.00003
|
||
|
136 6D-1 -0.00269 -0.00129 0.00295 0.00306 0.00022
|
||
|
137 6D+2 0.00195 0.00186 -0.00492 -0.00101 0.00279
|
||
|
138 6D-2 -0.00412 -0.00195 0.00668 0.00492 -0.00557
|
||
|
139 8 H 1S 0.01115 -0.00644 -0.02164 0.01249 0.01418
|
||
|
140 2S 0.32530 -0.18781 -0.17562 0.10140 -0.02036
|
||
|
141 3S -0.80503 0.46478 1.18489 -0.68410 -1.11052
|
||
|
142 4PX -0.00925 0.00344 0.01305 -0.00522 -0.00852
|
||
|
143 4PY -0.00344 0.00528 0.00522 -0.00703 -0.00732
|
||
|
144 4PZ 0.00652 -0.00376 -0.00268 0.00155 0.00201
|
||
|
145 5PX 0.02453 -0.01186 -0.09475 0.04694 0.08356
|
||
|
146 5PY 0.01186 -0.01084 -0.04694 0.04055 0.03139
|
||
|
147 5PZ -0.02468 0.01425 0.01165 -0.00673 -0.04302
|
||
|
148 6D 0 0.00059 -0.00034 -0.00377 0.00218 0.00349
|
||
|
149 6D+1 0.00440 -0.00269 -0.00647 0.00295 0.00003
|
||
|
150 6D-1 0.00269 -0.00129 -0.00295 0.00306 -0.00022
|
||
|
151 6D+2 -0.00195 0.00186 0.00492 -0.00101 -0.00279
|
||
|
152 6D-2 -0.00412 0.00195 0.00668 -0.00492 -0.00557
|
||
|
31 32 33 34 35
|
||
|
(EU)--V (A2U)--V (A1G)--V (EU)--V (EU)--V
|
||
|
Eigenvalues -- 0.32626 0.35725 0.41912 0.45214 0.45214
|
||
|
1 1 Si 1S 0.00000 0.02001 -0.01827 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.04357 -0.06560 0.00000 0.00000
|
||
|
3 3S 0.00000 0.30448 -0.51924 0.00000 0.00000
|
||
|
4 4S 0.00000 0.16644 -0.25868 0.00000 0.00000
|
||
|
5 5S 0.00000 -2.66786 4.18840 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.09385 0.00000
|
||
|
7 6PY 0.00847 0.00000 0.00000 0.00000 -0.09385
|
||
|
8 6PZ 0.00000 0.12957 -0.03109 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.11367 0.00000
|
||
|
10 7PY -0.20781 0.00000 0.00000 0.00000 0.11367
|
||
|
11 7PZ 0.00000 -0.30968 0.40929 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.04673 0.00000
|
||
|
13 8PY 0.00816 0.00000 0.00000 0.00000 0.04673
|
||
|
14 8PZ 0.00000 -0.06911 -0.01321 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 2.14381 0.00000
|
||
|
16 9PY -0.99121 0.00000 0.00000 0.00000 -2.14381
|
||
|
17 9PZ 0.00000 3.02888 0.78833 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -1.07810 -0.54940 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.50641 0.00000
|
||
|
20 10D-1 -0.63853 0.00000 0.00000 0.00000 -0.50641
|
||
|
21 10D+2 -0.01217 0.00000 0.00000 0.00000 1.11038
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -1.11038 0.00000
|
||
|
23 11D 0 0.00000 0.01284 -0.05670 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.05798 0.00000
|
||
|
25 11D-1 -0.07001 0.00000 0.00000 0.00000 -0.05798
|
||
|
26 11D+2 -0.00296 0.00000 0.00000 0.00000 0.10093
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.10093 0.00000
|
||
|
28 12F 0 0.00000 0.10412 -0.07175 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.05342 0.00000
|
||
|
30 12F-1 -0.00560 0.00000 0.00000 0.00000 0.05342
|
||
|
31 12F+2 0.03101 0.00000 0.00000 0.00000 0.13702
|
||
|
32 12F-2 0.00000 0.00000 0.00000 -0.13702 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 -0.01877 -0.16418 0.00000 0.00000
|
||
|
35 2 Si 1S 0.00000 -0.02001 -0.01827 0.00000 0.00000
|
||
|
36 2S 0.00000 0.04357 -0.06560 0.00000 0.00000
|
||
|
37 3S 0.00000 -0.30448 -0.51924 0.00000 0.00000
|
||
|
38 4S 0.00000 -0.16644 -0.25868 0.00000 0.00000
|
||
|
39 5S 0.00000 2.66786 4.18840 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.09385 0.00000
|
||
|
41 6PY 0.00847 0.00000 0.00000 0.00000 -0.09385
|
||
|
42 6PZ 0.00000 0.12957 0.03109 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 -0.11367 0.00000
|
||
|
44 7PY -0.20781 0.00000 0.00000 0.00000 0.11367
|
||
|
45 7PZ 0.00000 -0.30968 -0.40929 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 -0.04673 0.00000
|
||
|
47 8PY 0.00816 0.00000 0.00000 0.00000 0.04673
|
||
|
48 8PZ 0.00000 -0.06911 0.01321 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 2.14381 0.00000
|
||
|
50 9PY -0.99121 0.00000 0.00000 0.00000 -2.14381
|
||
|
51 9PZ 0.00000 3.02888 -0.78833 0.00000 0.00000
|
||
|
52 10D 0 0.00000 1.07810 -0.54940 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 -0.50641 0.00000
|
||
|
54 10D-1 0.63853 0.00000 0.00000 0.00000 0.50641
|
||
|
55 10D+2 0.01217 0.00000 0.00000 0.00000 -1.11038
|
||
|
56 10D-2 0.00000 0.00000 0.00000 1.11038 0.00000
|
||
|
57 11D 0 0.00000 -0.01284 -0.05670 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 -0.05798 0.00000
|
||
|
59 11D-1 0.07001 0.00000 0.00000 0.00000 0.05798
|
||
|
60 11D+2 0.00296 0.00000 0.00000 0.00000 -0.10093
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.10093 0.00000
|
||
|
62 12F 0 0.00000 0.10412 0.07175 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 -0.05342 0.00000
|
||
|
64 12F-1 -0.00560 0.00000 0.00000 0.00000 0.05342
|
||
|
65 12F+2 0.03101 0.00000 0.00000 0.00000 0.13702
|
||
|
66 12F-2 0.00000 0.00000 0.00000 -0.13702 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 -0.01877 0.16418 0.00000 0.00000
|
||
|
69 3 H 1S -0.01638 -0.02265 -0.01628 0.00000 -0.06373
|
||
|
70 2S 0.02351 -0.20854 -0.48052 0.00000 0.32523
|
||
|
71 3S 1.28231 -0.26954 -1.31545 0.00000 2.26336
|
||
|
72 4PX 0.00000 0.00000 0.00000 -0.00341 0.00000
|
||
|
73 4PY 0.01275 0.00024 -0.00511 0.00000 0.01914
|
||
|
74 4PZ 0.00232 0.00161 -0.00284 0.00000 0.00687
|
||
|
75 5PX 0.00000 0.00000 0.00000 0.01197 0.00000
|
||
|
76 5PY -0.10168 -0.00317 0.15733 0.00000 -0.30084
|
||
|
77 5PZ -0.04968 -0.01682 0.07829 0.00000 -0.07545
|
||
|
78 6D 0 -0.00403 -0.00160 0.00178 0.00000 -0.00433
|
||
|
79 6D+1 0.00000 0.00000 0.00000 -0.00418 0.00000
|
||
|
80 6D-1 -0.00010 -0.00325 -0.01104 0.00000 0.00681
|
||
|
81 6D+2 -0.00718 -0.00270 0.00856 0.00000 -0.01172
|
||
|
82 6D-2 0.00000 0.00000 0.00000 -0.00873 0.00000
|
||
|
83 4 H 1S 0.00819 -0.02265 -0.01628 -0.05519 0.03186
|
||
|
84 2S -0.01176 -0.20854 -0.48052 0.28166 -0.16261
|
||
|
85 3S -0.64116 -0.26954 -1.31545 1.96013 -1.13168
|
||
|
86 4PX 0.00732 -0.00021 0.00442 -0.01521 0.00681
|
||
|
87 4PY 0.00006 -0.00012 0.00255 -0.00681 0.00734
|
||
|
88 4PZ -0.00116 0.00161 -0.00284 0.00595 -0.00344
|
||
|
89 5PX -0.03139 0.00274 -0.13625 0.22862 -0.12508
|
||
|
90 5PY -0.04731 0.00158 -0.07867 0.12508 -0.08419
|
||
|
91 5PZ 0.02484 -0.01682 0.07829 -0.06534 0.03772
|
||
|
92 6D 0 0.00201 -0.00160 0.00178 -0.00375 0.00217
|
||
|
93 6D+1 -0.00022 0.00281 0.00956 -0.00616 0.00114
|
||
|
94 6D-1 0.00029 0.00162 0.00552 -0.00114 0.00484
|
||
|
95 6D+2 -0.00234 0.00135 -0.00428 0.00885 0.00362
|
||
|
96 6D-2 -0.00279 0.00234 -0.00741 0.00660 -0.00885
|
||
|
97 5 H 1S 0.00819 -0.02265 -0.01628 0.05519 0.03186
|
||
|
98 2S -0.01176 -0.20854 -0.48052 -0.28166 -0.16261
|
||
|
99 3S -0.64116 -0.26954 -1.31545 -1.96013 -1.13168
|
||
|
100 4PX -0.00732 0.00021 -0.00442 -0.01521 -0.00681
|
||
|
101 4PY 0.00006 -0.00012 0.00255 0.00681 0.00734
|
||
|
102 4PZ -0.00116 0.00161 -0.00284 -0.00595 -0.00344
|
||
|
103 5PX 0.03139 -0.00274 0.13625 0.22862 0.12508
|
||
|
104 5PY -0.04731 0.00158 -0.07867 -0.12508 -0.08419
|
||
|
105 5PZ 0.02484 -0.01682 0.07829 0.06534 0.03772
|
||
|
106 6D 0 0.00201 -0.00160 0.00178 0.00375 0.00217
|
||
|
107 6D+1 0.00022 -0.00281 -0.00956 -0.00616 -0.00114
|
||
|
108 6D-1 0.00029 0.00162 0.00552 0.00114 0.00484
|
||
|
109 6D+2 -0.00234 0.00135 -0.00428 -0.00885 0.00362
|
||
|
110 6D-2 0.00279 -0.00234 0.00741 0.00660 0.00885
|
||
|
111 6 H 1S 0.01638 0.02265 -0.01628 0.00000 0.06373
|
||
|
112 2S -0.02351 0.20854 -0.48052 0.00000 -0.32523
|
||
|
113 3S -1.28231 0.26954 -1.31545 0.00000 -2.26336
|
||
|
114 4PX 0.00000 0.00000 0.00000 -0.00341 0.00000
|
||
|
115 4PY 0.01275 0.00024 0.00511 0.00000 0.01914
|
||
|
116 4PZ 0.00232 0.00161 0.00284 0.00000 0.00687
|
||
|
117 5PX 0.00000 0.00000 0.00000 0.01197 0.00000
|
||
|
118 5PY -0.10168 -0.00317 -0.15733 0.00000 -0.30084
|
||
|
119 5PZ -0.04968 -0.01682 -0.07829 0.00000 -0.07545
|
||
|
120 6D 0 0.00403 0.00160 0.00178 0.00000 0.00433
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00418 0.00000
|
||
|
122 6D-1 0.00010 0.00325 -0.01104 0.00000 -0.00681
|
||
|
123 6D+2 0.00718 0.00270 0.00856 0.00000 0.01172
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00873 0.00000
|
||
|
125 7 H 1S -0.00819 0.02265 -0.01628 -0.05519 -0.03186
|
||
|
126 2S 0.01176 0.20854 -0.48052 0.28166 0.16261
|
||
|
127 3S 0.64116 0.26954 -1.31545 1.96013 1.13168
|
||
|
128 4PX -0.00732 0.00021 0.00442 -0.01521 -0.00681
|
||
|
129 4PY 0.00006 -0.00012 -0.00255 0.00681 0.00734
|
||
|
130 4PZ -0.00116 0.00161 0.00284 -0.00595 -0.00344
|
||
|
131 5PX 0.03139 -0.00274 -0.13625 0.22862 0.12508
|
||
|
132 5PY -0.04731 0.00158 0.07867 -0.12508 -0.08419
|
||
|
133 5PZ 0.02484 -0.01682 -0.07829 0.06534 0.03772
|
||
|
134 6D 0 -0.00201 0.00160 0.00178 -0.00375 -0.00217
|
||
|
135 6D+1 -0.00022 0.00281 -0.00956 0.00616 0.00114
|
||
|
136 6D-1 -0.00029 -0.00162 0.00552 -0.00114 -0.00484
|
||
|
137 6D+2 0.00234 -0.00135 -0.00428 0.00885 -0.00362
|
||
|
138 6D-2 -0.00279 0.00234 0.00741 -0.00660 -0.00885
|
||
|
139 8 H 1S -0.00819 0.02265 -0.01628 0.05519 -0.03186
|
||
|
140 2S 0.01176 0.20854 -0.48052 -0.28166 0.16261
|
||
|
141 3S 0.64116 0.26954 -1.31545 -1.96013 1.13168
|
||
|
142 4PX 0.00732 -0.00021 -0.00442 -0.01521 0.00681
|
||
|
143 4PY 0.00006 -0.00012 -0.00255 -0.00681 0.00734
|
||
|
144 4PZ -0.00116 0.00161 0.00284 0.00595 -0.00344
|
||
|
145 5PX -0.03139 0.00274 0.13625 0.22862 -0.12508
|
||
|
146 5PY -0.04731 0.00158 0.07867 0.12508 -0.08419
|
||
|
147 5PZ 0.02484 -0.01682 -0.07829 -0.06534 0.03772
|
||
|
148 6D 0 -0.00201 0.00160 0.00178 0.00375 -0.00217
|
||
|
149 6D+1 0.00022 -0.00281 0.00956 0.00616 -0.00114
|
||
|
150 6D-1 -0.00029 -0.00162 0.00552 0.00114 -0.00484
|
||
|
151 6D+2 0.00234 -0.00135 -0.00428 -0.00885 -0.00362
|
||
|
152 6D-2 0.00279 -0.00234 -0.00741 -0.00660 0.00885
|
||
|
36 37 38 39 40
|
||
|
(EG)--V (EG)--V (A1G)--V (EG)--V (EG)--V
|
||
|
Eigenvalues -- 0.46270 0.46270 0.50876 0.51967 0.51967
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.01687 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.11549 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.06389 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.18017 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 3.10640 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.09993 0.00000 0.05180 0.00000
|
||
|
7 6PY 0.09993 0.00000 0.00000 0.00000 0.05180
|
||
|
8 6PZ 0.00000 0.00000 0.07710 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.29147 0.00000 0.01039 0.00000
|
||
|
10 7PY -0.29147 0.00000 0.00000 0.00000 0.01039
|
||
|
11 7PZ 0.00000 0.00000 -0.61799 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.04187 0.00000 -0.02927 0.00000
|
||
|
13 8PY -0.04187 0.00000 0.00000 0.00000 -0.02927
|
||
|
14 8PZ 0.00000 0.00000 -0.00979 0.00000 0.00000
|
||
|
15 9PX 0.00000 3.16721 0.00000 -0.97216 0.00000
|
||
|
16 9PY 3.16721 0.00000 0.00000 0.00000 -0.97216
|
||
|
17 9PZ 0.00000 0.00000 1.41332 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.64585 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.46249 0.00000 0.98703 0.00000
|
||
|
20 10D-1 0.46249 0.00000 0.00000 0.00000 0.98703
|
||
|
21 10D+2 -1.09297 0.00000 0.00000 0.00000 0.20606
|
||
|
22 10D-2 0.00000 -1.09297 0.00000 0.20606 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.05772 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.04860 0.00000 0.05743 0.00000
|
||
|
25 11D-1 0.04860 0.00000 0.00000 0.00000 0.05743
|
||
|
26 11D+2 -0.09305 0.00000 0.00000 0.00000 -0.02968
|
||
|
27 11D-2 0.00000 -0.09305 0.00000 -0.02968 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.06244 0.00000 0.00000
|
||
|
29 12F+1 0.00000 -0.04100 0.00000 -0.00745 0.00000
|
||
|
30 12F-1 -0.04100 0.00000 0.00000 0.00000 -0.00745
|
||
|
31 12F+2 -0.12260 0.00000 0.00000 0.00000 -0.05152
|
||
|
32 12F-2 0.00000 -0.12260 0.00000 -0.05152 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.14517 0.00000 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00000 -0.01687 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.11549 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.06389 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.18017 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 3.10640 0.00000 0.00000
|
||
|
40 6PX 0.00000 -0.09993 0.00000 -0.05180 0.00000
|
||
|
41 6PY -0.09993 0.00000 0.00000 0.00000 -0.05180
|
||
|
42 6PZ 0.00000 0.00000 -0.07710 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.29147 0.00000 -0.01039 0.00000
|
||
|
44 7PY 0.29147 0.00000 0.00000 0.00000 -0.01039
|
||
|
45 7PZ 0.00000 0.00000 0.61799 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.04187 0.00000 0.02927 0.00000
|
||
|
47 8PY 0.04187 0.00000 0.00000 0.00000 0.02927
|
||
|
48 8PZ 0.00000 0.00000 0.00979 0.00000 0.00000
|
||
|
49 9PX 0.00000 -3.16721 0.00000 0.97216 0.00000
|
||
|
50 9PY -3.16721 0.00000 0.00000 0.00000 0.97216
|
||
|
51 9PZ 0.00000 0.00000 -1.41332 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 -0.64585 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.46249 0.00000 0.98703 0.00000
|
||
|
54 10D-1 0.46249 0.00000 0.00000 0.00000 0.98703
|
||
|
55 10D+2 -1.09297 0.00000 0.00000 0.00000 0.20606
|
||
|
56 10D-2 0.00000 -1.09297 0.00000 0.20606 0.00000
|
||
|
57 11D 0 0.00000 0.00000 -0.05772 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.04860 0.00000 0.05743 0.00000
|
||
|
59 11D-1 0.04860 0.00000 0.00000 0.00000 0.05743
|
||
|
60 11D+2 -0.09305 0.00000 0.00000 0.00000 -0.02968
|
||
|
61 11D-2 0.00000 -0.09305 0.00000 -0.02968 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.06244 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.04100 0.00000 0.00745 0.00000
|
||
|
64 12F-1 0.04100 0.00000 0.00000 0.00000 0.00745
|
||
|
65 12F+2 0.12260 0.00000 0.00000 0.00000 0.05152
|
||
|
66 12F-2 0.00000 0.12260 0.00000 0.05152 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.14517 0.00000 0.00000
|
||
|
69 3 H 1S 0.05074 0.00000 0.05474 0.00000 0.03710
|
||
|
70 2S -0.51426 0.00000 0.11760 0.00000 0.05444
|
||
|
71 3S -2.22510 0.00000 -1.35996 0.00000 0.12246
|
||
|
72 4PX 0.00000 -0.00204 0.00000 0.00586 0.00000
|
||
|
73 4PY -0.01296 0.00000 -0.01267 0.00000 -0.00502
|
||
|
74 4PZ -0.00829 0.00000 -0.00526 0.00000 -0.00038
|
||
|
75 5PX 0.00000 0.01907 0.00000 -0.03607 0.00000
|
||
|
76 5PY 0.25863 0.00000 0.19547 0.00000 0.06116
|
||
|
77 5PZ 0.10784 0.00000 0.06532 0.00000 0.10308
|
||
|
78 6D 0 0.00485 0.00000 -0.00149 0.00000 0.00703
|
||
|
79 6D+1 0.00000 -0.00147 0.00000 0.00090 0.00000
|
||
|
80 6D-1 -0.00468 0.00000 -0.00720 0.00000 -0.00133
|
||
|
81 6D+2 0.00920 0.00000 0.00370 0.00000 0.00541
|
||
|
82 6D-2 0.00000 -0.00957 0.00000 0.00226 0.00000
|
||
|
83 4 H 1S -0.02537 -0.04394 0.05474 -0.03213 -0.01855
|
||
|
84 2S 0.25713 0.44536 0.11760 -0.04715 -0.02722
|
||
|
85 3S 1.11255 1.92699 -1.35996 -0.10605 -0.06123
|
||
|
86 4PX -0.00473 -0.01023 0.01098 -0.00230 -0.00471
|
||
|
87 4PY -0.00477 -0.00473 0.00634 -0.00471 0.00314
|
||
|
88 4PZ 0.00414 0.00718 -0.00526 0.00033 0.00019
|
||
|
89 5PX 0.10374 0.19874 -0.16928 0.03685 0.04210
|
||
|
90 5PY 0.07896 0.10374 -0.09773 0.04210 -0.01176
|
||
|
91 5PZ -0.05392 -0.09340 0.06532 -0.08927 -0.05154
|
||
|
92 6D 0 -0.00243 -0.00420 -0.00149 -0.00609 -0.00351
|
||
|
93 6D+1 -0.00139 -0.00388 0.00623 -0.00077 -0.00096
|
||
|
94 6D-1 -0.00227 -0.00139 0.00360 -0.00096 0.00034
|
||
|
95 6D+2 -0.00488 0.00813 -0.00185 0.00137 0.00305
|
||
|
96 6D-2 0.00813 0.00451 -0.00320 0.00462 0.00137
|
||
|
97 5 H 1S -0.02537 0.04394 0.05474 0.03213 -0.01855
|
||
|
98 2S 0.25713 -0.44536 0.11760 0.04715 -0.02722
|
||
|
99 3S 1.11255 -1.92699 -1.35996 0.10605 -0.06123
|
||
|
100 4PX 0.00473 -0.01023 -0.01098 -0.00230 0.00471
|
||
|
101 4PY -0.00477 0.00473 0.00634 0.00471 0.00314
|
||
|
102 4PZ 0.00414 -0.00718 -0.00526 -0.00033 0.00019
|
||
|
103 5PX -0.10374 0.19874 0.16928 0.03685 -0.04210
|
||
|
104 5PY 0.07896 -0.10374 -0.09773 -0.04210 -0.01176
|
||
|
105 5PZ -0.05392 0.09340 0.06532 0.08927 -0.05154
|
||
|
106 6D 0 -0.00243 0.00420 -0.00149 0.00609 -0.00351
|
||
|
107 6D+1 0.00139 -0.00388 -0.00623 -0.00077 0.00096
|
||
|
108 6D-1 -0.00227 0.00139 0.00360 0.00096 0.00034
|
||
|
109 6D+2 -0.00488 -0.00813 -0.00185 -0.00137 0.00305
|
||
|
110 6D-2 -0.00813 0.00451 0.00320 0.00462 -0.00137
|
||
|
111 6 H 1S 0.05074 0.00000 0.05474 0.00000 0.03710
|
||
|
112 2S -0.51426 0.00000 0.11760 0.00000 0.05444
|
||
|
113 3S -2.22510 0.00000 -1.35996 0.00000 0.12246
|
||
|
114 4PX 0.00000 0.00204 0.00000 -0.00586 0.00000
|
||
|
115 4PY 0.01296 0.00000 0.01267 0.00000 0.00502
|
||
|
116 4PZ 0.00829 0.00000 0.00526 0.00000 0.00038
|
||
|
117 5PX 0.00000 -0.01907 0.00000 0.03607 0.00000
|
||
|
118 5PY -0.25863 0.00000 -0.19547 0.00000 -0.06116
|
||
|
119 5PZ -0.10784 0.00000 -0.06532 0.00000 -0.10308
|
||
|
120 6D 0 0.00485 0.00000 -0.00149 0.00000 0.00703
|
||
|
121 6D+1 0.00000 -0.00147 0.00000 0.00090 0.00000
|
||
|
122 6D-1 -0.00468 0.00000 -0.00720 0.00000 -0.00133
|
||
|
123 6D+2 0.00920 0.00000 0.00370 0.00000 0.00541
|
||
|
124 6D-2 0.00000 -0.00957 0.00000 0.00226 0.00000
|
||
|
125 7 H 1S -0.02537 0.04394 0.05474 0.03213 -0.01855
|
||
|
126 2S 0.25713 -0.44536 0.11760 0.04715 -0.02722
|
||
|
127 3S 1.11255 -1.92699 -1.35996 0.10605 -0.06123
|
||
|
128 4PX -0.00473 0.01023 0.01098 0.00230 -0.00471
|
||
|
129 4PY 0.00477 -0.00473 -0.00634 -0.00471 -0.00314
|
||
|
130 4PZ -0.00414 0.00718 0.00526 0.00033 -0.00019
|
||
|
131 5PX 0.10374 -0.19874 -0.16928 -0.03685 0.04210
|
||
|
132 5PY -0.07896 0.10374 0.09773 0.04210 0.01176
|
||
|
133 5PZ 0.05392 -0.09340 -0.06532 -0.08927 0.05154
|
||
|
134 6D 0 -0.00243 0.00420 -0.00149 0.00609 -0.00351
|
||
|
135 6D+1 0.00139 -0.00388 -0.00623 -0.00077 0.00096
|
||
|
136 6D-1 -0.00227 0.00139 0.00360 0.00096 0.00034
|
||
|
137 6D+2 -0.00488 -0.00813 -0.00185 -0.00137 0.00305
|
||
|
138 6D-2 -0.00813 0.00451 0.00320 0.00462 -0.00137
|
||
|
139 8 H 1S -0.02537 -0.04394 0.05474 -0.03213 -0.01855
|
||
|
140 2S 0.25713 0.44536 0.11760 -0.04715 -0.02722
|
||
|
141 3S 1.11255 1.92699 -1.35996 -0.10605 -0.06123
|
||
|
142 4PX 0.00473 0.01023 -0.01098 0.00230 0.00471
|
||
|
143 4PY 0.00477 0.00473 -0.00634 0.00471 -0.00314
|
||
|
144 4PZ -0.00414 -0.00718 0.00526 -0.00033 -0.00019
|
||
|
145 5PX -0.10374 -0.19874 0.16928 -0.03685 -0.04210
|
||
|
146 5PY -0.07896 -0.10374 0.09773 -0.04210 0.01176
|
||
|
147 5PZ 0.05392 0.09340 -0.06532 0.08927 0.05154
|
||
|
148 6D 0 -0.00243 -0.00420 -0.00149 -0.00609 -0.00351
|
||
|
149 6D+1 -0.00139 -0.00388 0.00623 -0.00077 -0.00096
|
||
|
150 6D-1 -0.00227 -0.00139 0.00360 -0.00096 0.00034
|
||
|
151 6D+2 -0.00488 0.00813 -0.00185 0.00137 0.00305
|
||
|
152 6D-2 0.00813 0.00451 -0.00320 0.00462 0.00137
|
||
|
41 42 43 44 45
|
||
|
(A2U)--V (A2U)--V (EG)--V (EG)--V (A1G)--V
|
||
|
Eigenvalues -- 0.52213 0.55645 0.65805 0.65805 0.70036
|
||
|
1 1 Si 1S -0.04201 -0.02301 0.00000 0.00000 -0.04082
|
||
|
2 2S 0.06924 -0.14223 0.00000 0.00000 -0.01158
|
||
|
3 3S -0.68070 -0.83152 0.00000 0.00000 -0.85587
|
||
|
4 4S -0.38801 -0.51767 0.00000 0.00000 -0.21566
|
||
|
5 5S 4.79455 7.57337 0.00000 0.00000 1.48193
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.06924 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.06924 0.00000 0.00000
|
||
|
8 6PZ 0.01699 -0.02178 0.00000 0.00000 0.02278
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.68403 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.68403 0.00000 0.00000
|
||
|
11 7PZ 0.24656 0.18343 0.00000 0.00000 0.62930
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.00455 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00455 0.00000 0.00000
|
||
|
14 8PZ -0.01436 0.01699 0.00000 0.00000 -0.04615
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.18341 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.18341 0.00000 0.00000
|
||
|
17 9PZ 0.90301 -2.83160 0.00000 0.00000 -0.44730
|
||
|
18 10D 0 -0.65794 0.47470 0.00000 0.00000 0.68480
|
||
|
19 10D+1 0.00000 0.00000 0.00000 1.01621 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -1.01621 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.73233 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.73233 0.00000
|
||
|
23 11D 0 -0.07454 -0.02643 0.00000 0.00000 0.03076
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.04063 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.04063 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.05349 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.05349 0.00000
|
||
|
28 12F 0 -0.17150 -0.23538 0.00000 0.00000 0.00181
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.05317 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.05317 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.01904 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 -0.01904 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.21827 -0.14167 0.00000 0.00000 -0.10390
|
||
|
35 2 Si 1S 0.04201 0.02301 0.00000 0.00000 -0.04082
|
||
|
36 2S -0.06924 0.14223 0.00000 0.00000 -0.01158
|
||
|
37 3S 0.68070 0.83152 0.00000 0.00000 -0.85587
|
||
|
38 4S 0.38801 0.51767 0.00000 0.00000 -0.21566
|
||
|
39 5S -4.79455 -7.57337 0.00000 0.00000 1.48193
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.06924 0.00000
|
||
|
41 6PY 0.00000 0.00000 -0.06924 0.00000 0.00000
|
||
|
42 6PZ 0.01699 -0.02178 0.00000 0.00000 -0.02278
|
||
|
43 7PX 0.00000 0.00000 0.00000 -0.68403 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.68403 0.00000 0.00000
|
||
|
45 7PZ 0.24656 0.18343 0.00000 0.00000 -0.62930
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00455 0.00000
|
||
|
47 8PY 0.00000 0.00000 -0.00455 0.00000 0.00000
|
||
|
48 8PZ -0.01436 0.01699 0.00000 0.00000 0.04615
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.18341 0.00000
|
||
|
50 9PY 0.00000 0.00000 -0.18341 0.00000 0.00000
|
||
|
51 9PZ 0.90301 -2.83160 0.00000 0.00000 0.44730
|
||
|
52 10D 0 0.65794 -0.47470 0.00000 0.00000 0.68480
|
||
|
53 10D+1 0.00000 0.00000 0.00000 1.01621 0.00000
|
||
|
54 10D-1 0.00000 0.00000 -1.01621 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.73233 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 -0.73233 0.00000
|
||
|
57 11D 0 0.07454 0.02643 0.00000 0.00000 0.03076
|
||
|
58 11D+1 0.00000 0.00000 0.00000 -0.04063 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.04063 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 -0.05349 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.05349 0.00000
|
||
|
62 12F 0 -0.17150 -0.23538 0.00000 0.00000 -0.00181
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.05317 0.00000
|
||
|
64 12F-1 0.00000 0.00000 -0.05317 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 -0.01904 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.01904 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 -0.21827 -0.14167 0.00000 0.00000 0.10390
|
||
|
69 3 H 1S 0.06324 -0.02373 0.02958 0.00000 0.02715
|
||
|
70 2S -0.01539 -0.74883 1.16862 0.00000 0.32203
|
||
|
71 3S -1.78236 -0.42625 -0.22269 0.00000 -0.60568
|
||
|
72 4PX 0.00000 0.00000 0.00000 -0.01279 0.00000
|
||
|
73 4PY -0.01451 0.00184 -0.00312 0.00000 -0.01139
|
||
|
74 4PZ -0.00889 -0.00561 -0.01480 0.00000 0.00285
|
||
|
75 5PX 0.00000 0.00000 0.00000 0.15670 0.00000
|
||
|
76 5PY 0.28829 0.16349 -0.06302 0.00000 0.17413
|
||
|
77 5PZ 0.13286 0.10519 0.07846 0.00000 0.03613
|
||
|
78 6D 0 0.00250 0.00269 -0.00644 0.00000 0.00723
|
||
|
79 6D+1 0.00000 0.00000 0.00000 0.00097 0.00000
|
||
|
80 6D-1 -0.01118 -0.00706 0.00342 0.00000 -0.00469
|
||
|
81 6D+2 0.01115 0.01258 -0.00386 0.00000 0.00539
|
||
|
82 6D-2 0.00000 0.00000 0.00000 -0.00688 0.00000
|
||
|
83 4 H 1S 0.06324 -0.02373 -0.01479 0.02562 0.02715
|
||
|
84 2S -0.01539 -0.74883 -0.58431 1.01205 0.32203
|
||
|
85 3S -1.78236 -0.42625 0.11135 -0.19286 -0.60568
|
||
|
86 4PX 0.01256 -0.00159 -0.00689 -0.00085 0.00986
|
||
|
87 4PY 0.00725 -0.00092 0.00881 0.00689 0.00569
|
||
|
88 4PZ -0.00889 -0.00561 0.00740 -0.01282 0.00285
|
||
|
89 5PX -0.24967 -0.14159 0.04056 0.08644 -0.15080
|
||
|
90 5PY -0.14414 -0.08175 -0.13328 -0.04056 -0.08707
|
||
|
91 5PZ 0.13286 0.10519 -0.03923 0.06795 0.03613
|
||
|
92 6D 0 0.00250 0.00269 0.00322 -0.00558 0.00723
|
||
|
93 6D+1 0.00968 0.00612 0.00190 -0.00233 0.00406
|
||
|
94 6D-1 0.00559 0.00353 0.00013 -0.00190 0.00235
|
||
|
95 6D+2 -0.00557 -0.00629 0.00420 0.00465 -0.00270
|
||
|
96 6D-2 -0.00965 -0.01089 -0.00465 0.00117 -0.00467
|
||
|
97 5 H 1S 0.06324 -0.02373 -0.01479 -0.02562 0.02715
|
||
|
98 2S -0.01539 -0.74883 -0.58431 -1.01205 0.32203
|
||
|
99 3S -1.78236 -0.42625 0.11135 0.19286 -0.60568
|
||
|
100 4PX -0.01256 0.00159 0.00689 -0.00085 -0.00986
|
||
|
101 4PY 0.00725 -0.00092 0.00881 -0.00689 0.00569
|
||
|
102 4PZ -0.00889 -0.00561 0.00740 0.01282 0.00285
|
||
|
103 5PX 0.24967 0.14159 -0.04056 0.08644 0.15080
|
||
|
104 5PY -0.14414 -0.08175 -0.13328 0.04056 -0.08707
|
||
|
105 5PZ 0.13286 0.10519 -0.03923 -0.06795 0.03613
|
||
|
106 6D 0 0.00250 0.00269 0.00322 0.00558 0.00723
|
||
|
107 6D+1 -0.00968 -0.00612 -0.00190 -0.00233 -0.00406
|
||
|
108 6D-1 0.00559 0.00353 0.00013 0.00190 0.00235
|
||
|
109 6D+2 -0.00557 -0.00629 0.00420 -0.00465 -0.00270
|
||
|
110 6D-2 0.00965 0.01089 0.00465 0.00117 0.00467
|
||
|
111 6 H 1S -0.06324 0.02373 0.02958 0.00000 0.02715
|
||
|
112 2S 0.01539 0.74883 1.16862 0.00000 0.32203
|
||
|
113 3S 1.78236 0.42625 -0.22269 0.00000 -0.60568
|
||
|
114 4PX 0.00000 0.00000 0.00000 0.01279 0.00000
|
||
|
115 4PY -0.01451 0.00184 0.00312 0.00000 0.01139
|
||
|
116 4PZ -0.00889 -0.00561 0.01480 0.00000 -0.00285
|
||
|
117 5PX 0.00000 0.00000 0.00000 -0.15670 0.00000
|
||
|
118 5PY 0.28829 0.16349 0.06302 0.00000 -0.17413
|
||
|
119 5PZ 0.13286 0.10519 -0.07846 0.00000 -0.03613
|
||
|
120 6D 0 -0.00250 -0.00269 -0.00644 0.00000 0.00723
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00097 0.00000
|
||
|
122 6D-1 0.01118 0.00706 0.00342 0.00000 -0.00469
|
||
|
123 6D+2 -0.01115 -0.01258 -0.00386 0.00000 0.00539
|
||
|
124 6D-2 0.00000 0.00000 0.00000 -0.00688 0.00000
|
||
|
125 7 H 1S -0.06324 0.02373 -0.01479 -0.02562 0.02715
|
||
|
126 2S 0.01539 0.74883 -0.58431 -1.01205 0.32203
|
||
|
127 3S 1.78236 0.42625 0.11135 0.19286 -0.60568
|
||
|
128 4PX -0.01256 0.00159 -0.00689 0.00085 0.00986
|
||
|
129 4PY 0.00725 -0.00092 -0.00881 0.00689 -0.00569
|
||
|
130 4PZ -0.00889 -0.00561 -0.00740 -0.01282 -0.00285
|
||
|
131 5PX 0.24967 0.14159 0.04056 -0.08644 -0.15080
|
||
|
132 5PY -0.14414 -0.08175 0.13328 -0.04056 0.08707
|
||
|
133 5PZ 0.13286 0.10519 0.03923 0.06795 -0.03613
|
||
|
134 6D 0 -0.00250 -0.00269 0.00322 0.00558 0.00723
|
||
|
135 6D+1 0.00968 0.00612 -0.00190 -0.00233 -0.00406
|
||
|
136 6D-1 -0.00559 -0.00353 0.00013 0.00190 0.00235
|
||
|
137 6D+2 0.00557 0.00629 0.00420 -0.00465 -0.00270
|
||
|
138 6D-2 -0.00965 -0.01089 0.00465 0.00117 0.00467
|
||
|
139 8 H 1S -0.06324 0.02373 -0.01479 0.02562 0.02715
|
||
|
140 2S 0.01539 0.74883 -0.58431 1.01205 0.32203
|
||
|
141 3S 1.78236 0.42625 0.11135 -0.19286 -0.60568
|
||
|
142 4PX 0.01256 -0.00159 0.00689 0.00085 -0.00986
|
||
|
143 4PY 0.00725 -0.00092 -0.00881 -0.00689 -0.00569
|
||
|
144 4PZ -0.00889 -0.00561 -0.00740 0.01282 -0.00285
|
||
|
145 5PX -0.24967 -0.14159 -0.04056 -0.08644 0.15080
|
||
|
146 5PY -0.14414 -0.08175 0.13328 0.04056 0.08707
|
||
|
147 5PZ 0.13286 0.10519 0.03923 -0.06795 -0.03613
|
||
|
148 6D 0 -0.00250 -0.00269 0.00322 -0.00558 0.00723
|
||
|
149 6D+1 -0.00968 -0.00612 0.00190 -0.00233 0.00406
|
||
|
150 6D-1 -0.00559 -0.00353 0.00013 -0.00190 0.00235
|
||
|
151 6D+2 0.00557 0.00629 0.00420 0.00465 -0.00270
|
||
|
152 6D-2 0.00965 0.01089 -0.00465 0.00117 -0.00467
|
||
|
46 47 48 49 50
|
||
|
(A2U)--V (A1U)--V (A2G)--V (EU)--V (EU)--V
|
||
|
Eigenvalues -- 0.82873 0.84560 0.85148 0.85464 0.85464
|
||
|
1 1 Si 1S -0.00930 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.05990 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.36230 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.32445 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 6.11564 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.07532 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.07532
|
||
|
8 6PZ 0.12176 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.56378 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.56378
|
||
|
11 7PZ -1.10438 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.01398 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.01398
|
||
|
14 8PZ -0.02713 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.64262 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.64262
|
||
|
17 9PZ -2.86530 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 1.91308 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.61420 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.61420
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.95302
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.95302 0.00000
|
||
|
23 11D 0 -0.06249 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.04625 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.04625
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.05538
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.05538 0.00000
|
||
|
28 12F 0 -0.04367 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.12529 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.12529
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.02372
|
||
|
32 12F-2 0.00000 0.00000 0.00000 -0.02372 0.00000
|
||
|
33 12F+3 0.00000 -0.09662 -0.05679 0.00000 0.00000
|
||
|
34 12F-3 -0.07626 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Si 1S 0.00930 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.05990 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.36230 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.32445 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S -6.11564 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.07532 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.07532
|
||
|
42 6PZ 0.12176 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.56378 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 -0.56378
|
||
|
45 7PZ -1.10438 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.01398 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 -0.01398
|
||
|
48 8PZ -0.02713 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.64262 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 -0.64262
|
||
|
51 9PZ -2.86530 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 -1.91308 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 -0.61420 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.61420
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 -0.95302
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.95302 0.00000
|
||
|
57 11D 0 0.06249 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.04625 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 -0.04625
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 -0.05538
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.05538 0.00000
|
||
|
62 12F 0 -0.04367 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.12529 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 -0.12529
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.02372
|
||
|
66 12F-2 0.00000 0.00000 0.00000 -0.02372 0.00000
|
||
|
67 12F+3 0.00000 -0.09662 0.05679 0.00000 0.00000
|
||
|
68 12F-3 -0.07626 0.00000 0.00000 0.00000 0.00000
|
||
|
69 3 H 1S -0.00041 0.00000 0.00000 0.00000 0.01888
|
||
|
70 2S 0.19785 0.00000 0.00000 0.00000 1.15249
|
||
|
71 3S -0.42685 0.00000 0.00000 0.00000 0.12632
|
||
|
72 4PX 0.00000 -0.03317 -0.03436 0.00383 0.00000
|
||
|
73 4PY -0.00925 0.00000 0.00000 0.00000 -0.01266
|
||
|
74 4PZ 0.00945 0.00000 0.00000 0.00000 0.00644
|
||
|
75 5PX 0.00000 0.40490 0.42481 -0.07754 0.00000
|
||
|
76 5PY 0.16582 0.00000 0.00000 0.00000 0.14219
|
||
|
77 5PZ -0.08014 0.00000 0.00000 0.00000 -0.06259
|
||
|
78 6D 0 0.00727 0.00000 0.00000 0.00000 -0.00641
|
||
|
79 6D+1 0.00000 -0.00144 -0.00277 0.00286 0.00000
|
||
|
80 6D-1 0.00058 0.00000 0.00000 0.00000 -0.00472
|
||
|
81 6D+2 0.00465 0.00000 0.00000 0.00000 -0.00420
|
||
|
82 6D-2 0.00000 0.00412 0.00119 -0.00770 0.00000
|
||
|
83 4 H 1S -0.00041 0.00000 0.00000 0.01635 -0.00944
|
||
|
84 2S 0.19785 0.00000 0.00000 0.99808 -0.57624
|
||
|
85 3S -0.42685 0.00000 0.00000 0.10940 -0.06316
|
||
|
86 4PX 0.00801 0.01659 0.01718 0.01045 -0.00382
|
||
|
87 4PY 0.00462 -0.02873 -0.02975 0.00382 -0.00604
|
||
|
88 4PZ 0.00945 0.00000 0.00000 0.00557 -0.00322
|
||
|
89 5PX -0.14360 -0.20245 -0.21240 -0.12603 0.02800
|
||
|
90 5PY -0.08291 0.35065 0.36789 -0.02800 0.09370
|
||
|
91 5PZ -0.08014 0.00000 0.00000 -0.05420 0.03129
|
||
|
92 6D 0 0.00727 0.00000 0.00000 -0.00555 0.00321
|
||
|
93 6D+1 -0.00050 0.00072 0.00138 0.00426 -0.00081
|
||
|
94 6D-1 -0.00029 -0.00124 -0.00240 0.00081 -0.00333
|
||
|
95 6D+2 -0.00232 0.00356 0.00103 0.00515 0.00472
|
||
|
96 6D-2 -0.00403 -0.00206 -0.00059 0.00123 -0.00515
|
||
|
97 5 H 1S -0.00041 0.00000 0.00000 -0.01635 -0.00944
|
||
|
98 2S 0.19785 0.00000 0.00000 -0.99808 -0.57624
|
||
|
99 3S -0.42685 0.00000 0.00000 -0.10940 -0.06316
|
||
|
100 4PX -0.00801 0.01659 0.01718 0.01045 0.00382
|
||
|
101 4PY 0.00462 0.02873 0.02975 -0.00382 -0.00604
|
||
|
102 4PZ 0.00945 0.00000 0.00000 -0.00557 -0.00322
|
||
|
103 5PX 0.14360 -0.20245 -0.21240 -0.12603 -0.02800
|
||
|
104 5PY -0.08291 -0.35065 -0.36789 0.02800 0.09370
|
||
|
105 5PZ -0.08014 0.00000 0.00000 0.05420 0.03129
|
||
|
106 6D 0 0.00727 0.00000 0.00000 0.00555 0.00321
|
||
|
107 6D+1 0.00050 0.00072 0.00138 0.00426 0.00081
|
||
|
108 6D-1 -0.00029 0.00124 0.00240 -0.00081 -0.00333
|
||
|
109 6D+2 -0.00232 -0.00356 -0.00103 -0.00515 0.00472
|
||
|
110 6D-2 0.00403 -0.00206 -0.00059 0.00123 0.00515
|
||
|
111 6 H 1S 0.00041 0.00000 0.00000 0.00000 -0.01888
|
||
|
112 2S -0.19785 0.00000 0.00000 0.00000 -1.15249
|
||
|
113 3S 0.42685 0.00000 0.00000 0.00000 -0.12632
|
||
|
114 4PX 0.00000 -0.03317 0.03436 0.00383 0.00000
|
||
|
115 4PY -0.00925 0.00000 0.00000 0.00000 -0.01266
|
||
|
116 4PZ 0.00945 0.00000 0.00000 0.00000 0.00644
|
||
|
117 5PX 0.00000 0.40490 -0.42481 -0.07754 0.00000
|
||
|
118 5PY 0.16582 0.00000 0.00000 0.00000 0.14219
|
||
|
119 5PZ -0.08014 0.00000 0.00000 0.00000 -0.06259
|
||
|
120 6D 0 -0.00727 0.00000 0.00000 0.00000 0.00641
|
||
|
121 6D+1 0.00000 0.00144 -0.00277 -0.00286 0.00000
|
||
|
122 6D-1 -0.00058 0.00000 0.00000 0.00000 0.00472
|
||
|
123 6D+2 -0.00465 0.00000 0.00000 0.00000 0.00420
|
||
|
124 6D-2 0.00000 -0.00412 0.00119 0.00770 0.00000
|
||
|
125 7 H 1S 0.00041 0.00000 0.00000 0.01635 0.00944
|
||
|
126 2S -0.19785 0.00000 0.00000 0.99808 0.57624
|
||
|
127 3S 0.42685 0.00000 0.00000 0.10940 0.06316
|
||
|
128 4PX -0.00801 0.01659 -0.01718 0.01045 0.00382
|
||
|
129 4PY 0.00462 0.02873 -0.02975 -0.00382 -0.00604
|
||
|
130 4PZ 0.00945 0.00000 0.00000 -0.00557 -0.00322
|
||
|
131 5PX 0.14360 -0.20245 0.21240 -0.12603 -0.02800
|
||
|
132 5PY -0.08291 -0.35065 0.36789 0.02800 0.09370
|
||
|
133 5PZ -0.08014 0.00000 0.00000 0.05420 0.03129
|
||
|
134 6D 0 -0.00727 0.00000 0.00000 -0.00555 -0.00321
|
||
|
135 6D+1 -0.00050 -0.00072 0.00138 -0.00426 -0.00081
|
||
|
136 6D-1 0.00029 -0.00124 0.00240 0.00081 0.00333
|
||
|
137 6D+2 0.00232 0.00356 -0.00103 0.00515 -0.00472
|
||
|
138 6D-2 -0.00403 0.00206 -0.00059 -0.00123 -0.00515
|
||
|
139 8 H 1S 0.00041 0.00000 0.00000 -0.01635 0.00944
|
||
|
140 2S -0.19785 0.00000 0.00000 -0.99808 0.57624
|
||
|
141 3S 0.42685 0.00000 0.00000 -0.10940 0.06316
|
||
|
142 4PX 0.00801 0.01659 -0.01718 0.01045 -0.00382
|
||
|
143 4PY 0.00462 -0.02873 0.02975 0.00382 -0.00604
|
||
|
144 4PZ 0.00945 0.00000 0.00000 0.00557 -0.00322
|
||
|
145 5PX -0.14360 -0.20245 0.21240 -0.12603 0.02800
|
||
|
146 5PY -0.08291 0.35065 -0.36789 -0.02800 0.09370
|
||
|
147 5PZ -0.08014 0.00000 0.00000 -0.05420 0.03129
|
||
|
148 6D 0 -0.00727 0.00000 0.00000 0.00555 -0.00321
|
||
|
149 6D+1 0.00050 -0.00072 0.00138 -0.00426 0.00081
|
||
|
150 6D-1 0.00029 0.00124 -0.00240 -0.00081 0.00333
|
||
|
151 6D+2 0.00232 -0.00356 0.00103 -0.00515 -0.00472
|
||
|
152 6D-2 0.00403 0.00206 -0.00059 -0.00123 0.00515
|
||
|
51 52 53 54 55
|
||
|
(EU)--V (EU)--V (EG)--V (EG)--V (A1G)--V
|
||
|
Eigenvalues -- 0.96052 0.96052 0.98329 0.98329 1.00070
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00410
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.12953
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.37830
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.11698
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.14548
|
||
|
6 6PX 0.05151 0.00000 0.07873 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.05151 0.00000 0.07873 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00018
|
||
|
9 7PX -0.07623 0.00000 0.13073 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.07623 0.00000 0.13073 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.04904
|
||
|
12 8PX -0.04394 0.00000 -0.06658 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.04394 0.00000 -0.06658 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01431
|
||
|
15 9PX 0.43607 0.00000 -0.46303 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.43607 0.00000 -0.46303 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.18423
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.92956
|
||
|
19 10D+1 -0.15681 0.00000 0.33982 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.15681 0.00000 0.33982 0.00000
|
||
|
21 10D+2 0.00000 -0.11687 0.00000 -0.29586 0.00000
|
||
|
22 10D-2 0.11687 0.00000 -0.29586 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.42944
|
||
|
24 11D+1 -0.13758 0.00000 0.08919 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.13758 0.00000 0.08919 0.00000
|
||
|
26 11D+2 0.00000 0.00116 0.00000 0.15362 0.00000
|
||
|
27 11D-2 -0.00116 0.00000 0.15362 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.25243
|
||
|
29 12F+1 0.11348 0.00000 -0.01422 0.00000 0.00000
|
||
|
30 12F-1 0.00000 -0.11348 0.00000 -0.01422 0.00000
|
||
|
31 12F+2 0.00000 0.08570 0.00000 -0.00390 0.00000
|
||
|
32 12F-2 -0.08570 0.00000 -0.00390 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.01379
|
||
|
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00410
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.12953
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.37830
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.11698
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 1.14548
|
||
|
40 6PX 0.05151 0.00000 -0.07873 0.00000 0.00000
|
||
|
41 6PY 0.00000 -0.05151 0.00000 -0.07873 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00018
|
||
|
43 7PX -0.07623 0.00000 -0.13073 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.07623 0.00000 -0.13073 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.04904
|
||
|
46 8PX -0.04394 0.00000 0.06658 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.04394 0.00000 0.06658 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.01431
|
||
|
49 9PX 0.43607 0.00000 0.46303 0.00000 0.00000
|
||
|
50 9PY 0.00000 -0.43607 0.00000 0.46303 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.18423
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.92956
|
||
|
53 10D+1 0.15681 0.00000 0.33982 0.00000 0.00000
|
||
|
54 10D-1 0.00000 -0.15681 0.00000 0.33982 0.00000
|
||
|
55 10D+2 0.00000 0.11687 0.00000 -0.29586 0.00000
|
||
|
56 10D-2 -0.11687 0.00000 -0.29586 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.42944
|
||
|
58 11D+1 0.13758 0.00000 0.08919 0.00000 0.00000
|
||
|
59 11D-1 0.00000 -0.13758 0.00000 0.08919 0.00000
|
||
|
60 11D+2 0.00000 -0.00116 0.00000 0.15362 0.00000
|
||
|
61 11D-2 0.00116 0.00000 0.15362 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.25243
|
||
|
63 12F+1 0.11348 0.00000 0.01422 0.00000 0.00000
|
||
|
64 12F-1 0.00000 -0.11348 0.00000 0.01422 0.00000
|
||
|
65 12F+2 0.00000 0.08570 0.00000 0.00390 0.00000
|
||
|
66 12F-2 -0.08570 0.00000 0.00390 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.01379
|
||
|
69 3 H 1S 0.00000 -0.01273 0.00000 0.02596 0.00989
|
||
|
70 2S 0.00000 -0.31613 0.00000 0.07885 -0.18834
|
||
|
71 3S 0.00000 0.61203 0.00000 -0.30301 -0.48397
|
||
|
72 4PX 0.01068 0.00000 -0.03549 0.00000 0.00000
|
||
|
73 4PY 0.00000 -0.00641 0.00000 -0.02758 0.00674
|
||
|
74 4PZ 0.00000 0.04088 0.00000 0.02271 -0.02714
|
||
|
75 5PX -0.16310 0.00000 0.49594 0.00000 0.00000
|
||
|
76 5PY 0.00000 0.03756 0.00000 0.47208 0.01901
|
||
|
77 5PZ 0.00000 -0.54709 0.00000 -0.19742 0.41736
|
||
|
78 6D 0 0.00000 -0.00600 0.00000 0.00218 -0.00483
|
||
|
79 6D+1 -0.00454 0.00000 0.00032 0.00000 0.00000
|
||
|
80 6D-1 0.00000 -0.00034 0.00000 -0.00589 -0.00391
|
||
|
81 6D+2 0.00000 -0.00232 0.00000 0.00730 0.00361
|
||
|
82 6D-2 0.00219 0.00000 -0.00406 0.00000 0.00000
|
||
|
83 4 H 1S -0.01103 0.00637 -0.02248 -0.01298 0.00989
|
||
|
84 2S -0.27377 0.15806 -0.06829 -0.03943 -0.18834
|
||
|
85 3S 0.53004 -0.30602 0.26242 0.15151 -0.48397
|
||
|
86 4PX 0.00748 0.00185 -0.02956 0.00342 -0.00584
|
||
|
87 4PY -0.00185 -0.00961 0.00342 -0.03351 -0.00337
|
||
|
88 4PZ 0.03540 -0.02044 -0.01967 -0.01136 -0.02714
|
||
|
89 5PX -0.06895 -0.05436 0.47804 -0.01033 -0.01646
|
||
|
90 5PY 0.05436 0.13172 -0.01033 0.48997 -0.00950
|
||
|
91 5PZ -0.47379 0.27355 0.17097 0.09871 0.41736
|
||
|
92 6D 0 -0.00520 0.00300 -0.00189 -0.00109 -0.00483
|
||
|
93 6D+1 -0.00088 -0.00211 -0.00434 -0.00269 0.00339
|
||
|
94 6D-1 0.00211 0.00332 -0.00269 -0.00123 0.00195
|
||
|
95 6D+2 0.00006 -0.00222 0.00492 -0.00122 -0.00181
|
||
|
96 6D-2 0.00229 -0.00006 0.00446 0.00492 -0.00313
|
||
|
97 5 H 1S 0.01103 0.00637 0.02248 -0.01298 0.00989
|
||
|
98 2S 0.27377 0.15806 0.06829 -0.03943 -0.18834
|
||
|
99 3S -0.53004 -0.30602 -0.26242 0.15151 -0.48397
|
||
|
100 4PX 0.00748 -0.00185 -0.02956 -0.00342 0.00584
|
||
|
101 4PY 0.00185 -0.00961 -0.00342 -0.03351 -0.00337
|
||
|
102 4PZ -0.03540 -0.02044 0.01967 -0.01136 -0.02714
|
||
|
103 5PX -0.06895 0.05436 0.47804 0.01033 0.01646
|
||
|
104 5PY -0.05436 0.13172 0.01033 0.48997 -0.00950
|
||
|
105 5PZ 0.47379 0.27355 -0.17097 0.09871 0.41736
|
||
|
106 6D 0 0.00520 0.00300 0.00189 -0.00109 -0.00483
|
||
|
107 6D+1 -0.00088 0.00211 -0.00434 0.00269 -0.00339
|
||
|
108 6D-1 -0.00211 0.00332 0.00269 -0.00123 0.00195
|
||
|
109 6D+2 -0.00006 -0.00222 -0.00492 -0.00122 -0.00181
|
||
|
110 6D-2 0.00229 0.00006 0.00446 -0.00492 0.00313
|
||
|
111 6 H 1S 0.00000 0.01273 0.00000 0.02596 0.00989
|
||
|
112 2S 0.00000 0.31613 0.00000 0.07885 -0.18834
|
||
|
113 3S 0.00000 -0.61203 0.00000 -0.30301 -0.48397
|
||
|
114 4PX 0.01068 0.00000 0.03549 0.00000 0.00000
|
||
|
115 4PY 0.00000 -0.00641 0.00000 0.02758 -0.00674
|
||
|
116 4PZ 0.00000 0.04088 0.00000 -0.02271 0.02714
|
||
|
117 5PX -0.16310 0.00000 -0.49594 0.00000 0.00000
|
||
|
118 5PY 0.00000 0.03756 0.00000 -0.47208 -0.01901
|
||
|
119 5PZ 0.00000 -0.54709 0.00000 0.19742 -0.41736
|
||
|
120 6D 0 0.00000 0.00600 0.00000 0.00218 -0.00483
|
||
|
121 6D+1 0.00454 0.00000 0.00032 0.00000 0.00000
|
||
|
122 6D-1 0.00000 0.00034 0.00000 -0.00589 -0.00391
|
||
|
123 6D+2 0.00000 0.00232 0.00000 0.00730 0.00361
|
||
|
124 6D-2 -0.00219 0.00000 -0.00406 0.00000 0.00000
|
||
|
125 7 H 1S -0.01103 -0.00637 0.02248 -0.01298 0.00989
|
||
|
126 2S -0.27377 -0.15806 0.06829 -0.03943 -0.18834
|
||
|
127 3S 0.53004 0.30602 -0.26242 0.15151 -0.48397
|
||
|
128 4PX 0.00748 -0.00185 0.02956 0.00342 -0.00584
|
||
|
129 4PY 0.00185 -0.00961 0.00342 0.03351 0.00337
|
||
|
130 4PZ -0.03540 -0.02044 -0.01967 0.01136 0.02714
|
||
|
131 5PX -0.06895 0.05436 -0.47804 -0.01033 -0.01646
|
||
|
132 5PY -0.05436 0.13172 -0.01033 -0.48997 0.00950
|
||
|
133 5PZ 0.47379 0.27355 0.17097 -0.09871 -0.41736
|
||
|
134 6D 0 -0.00520 -0.00300 0.00189 -0.00109 -0.00483
|
||
|
135 6D+1 0.00088 -0.00211 -0.00434 0.00269 -0.00339
|
||
|
136 6D-1 0.00211 -0.00332 0.00269 -0.00123 0.00195
|
||
|
137 6D+2 0.00006 0.00222 -0.00492 -0.00122 -0.00181
|
||
|
138 6D-2 -0.00229 -0.00006 0.00446 -0.00492 0.00313
|
||
|
139 8 H 1S 0.01103 -0.00637 -0.02248 -0.01298 0.00989
|
||
|
140 2S 0.27377 -0.15806 -0.06829 -0.03943 -0.18834
|
||
|
141 3S -0.53004 0.30602 0.26242 0.15151 -0.48397
|
||
|
142 4PX 0.00748 0.00185 0.02956 -0.00342 0.00584
|
||
|
143 4PY -0.00185 -0.00961 -0.00342 0.03351 0.00337
|
||
|
144 4PZ 0.03540 -0.02044 0.01967 0.01136 0.02714
|
||
|
145 5PX -0.06895 -0.05436 -0.47804 0.01033 0.01646
|
||
|
146 5PY 0.05436 0.13172 0.01033 -0.48997 0.00950
|
||
|
147 5PZ -0.47379 0.27355 -0.17097 -0.09871 -0.41736
|
||
|
148 6D 0 0.00520 -0.00300 -0.00189 -0.00109 -0.00483
|
||
|
149 6D+1 0.00088 0.00211 -0.00434 -0.00269 0.00339
|
||
|
150 6D-1 -0.00211 -0.00332 -0.00269 -0.00123 0.00195
|
||
|
151 6D+2 -0.00006 0.00222 0.00492 -0.00122 -0.00181
|
||
|
152 6D-2 -0.00229 0.00006 0.00446 0.00492 -0.00313
|
||
|
56 57 58 59 60
|
||
|
(A2U)--V (EU)--V (EU)--V (EG)--V (EG)--V
|
||
|
Eigenvalues -- 1.06150 1.10440 1.10440 1.14041 1.14041
|
||
|
1 1 Si 1S -0.01139 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.01397 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.22100 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.04426 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -0.48123 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.04050 0.00000 0.00000 0.00554
|
||
|
7 6PY 0.00000 0.00000 -0.04050 -0.00554 0.00000
|
||
|
8 6PZ -0.09619 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.77698 0.00000 0.00000 1.09698
|
||
|
10 7PY 0.00000 0.00000 -0.77698 -1.09698 0.00000
|
||
|
11 7PZ 0.38929 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.06669 0.00000 0.00000 -0.04737
|
||
|
13 8PY 0.00000 0.00000 0.06669 0.04737 0.00000
|
||
|
14 8PZ 0.06018 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.85805 0.00000 0.00000 1.13153
|
||
|
16 9PY 0.00000 0.00000 -0.85805 -1.13153 0.00000
|
||
|
17 9PZ 0.59436 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.12274 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.87709 0.00000 0.00000 1.01650
|
||
|
20 10D-1 0.00000 0.00000 -0.87709 -1.01650 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.96452 0.95218 0.00000
|
||
|
22 10D-2 0.00000 -0.96452 0.00000 0.00000 -0.95218
|
||
|
23 11D 0 -0.02217 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 -0.43918 0.00000 0.00000 -0.39703
|
||
|
25 11D-1 0.00000 0.00000 0.43918 0.39703 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.06081 -0.21472 0.00000
|
||
|
27 11D-2 0.00000 -0.06081 0.00000 0.00000 0.21472
|
||
|
28 12F 0 0.09862 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.29105 0.00000 0.00000 -0.18824
|
||
|
30 12F-1 0.00000 0.00000 -0.29105 0.18824 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.07730 0.33723 0.00000
|
||
|
32 12F-2 0.00000 -0.07730 0.00000 0.00000 -0.33723
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.13278 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Si 1S 0.01139 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S -0.01397 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.22100 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.04426 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S 0.48123 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.04050 0.00000 0.00000 -0.00554
|
||
|
41 6PY 0.00000 0.00000 -0.04050 0.00554 0.00000
|
||
|
42 6PZ -0.09619 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.77698 0.00000 0.00000 -1.09698
|
||
|
44 7PY 0.00000 0.00000 -0.77698 1.09698 0.00000
|
||
|
45 7PZ 0.38929 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 -0.06669 0.00000 0.00000 0.04737
|
||
|
47 8PY 0.00000 0.00000 0.06669 -0.04737 0.00000
|
||
|
48 8PZ 0.06018 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.85805 0.00000 0.00000 -1.13153
|
||
|
50 9PY 0.00000 0.00000 -0.85805 1.13153 0.00000
|
||
|
51 9PZ 0.59436 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 -0.12274 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 -0.87709 0.00000 0.00000 1.01650
|
||
|
54 10D-1 0.00000 0.00000 0.87709 -1.01650 0.00000
|
||
|
55 10D+2 0.00000 0.00000 -0.96452 0.95218 0.00000
|
||
|
56 10D-2 0.00000 0.96452 0.00000 0.00000 -0.95218
|
||
|
57 11D 0 0.02217 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.43918 0.00000 0.00000 -0.39703
|
||
|
59 11D-1 0.00000 0.00000 -0.43918 0.39703 0.00000
|
||
|
60 11D+2 0.00000 0.00000 -0.06081 -0.21472 0.00000
|
||
|
61 11D-2 0.00000 0.06081 0.00000 0.00000 0.21472
|
||
|
62 12F 0 0.09862 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.29105 0.00000 0.00000 0.18824
|
||
|
64 12F-1 0.00000 0.00000 -0.29105 -0.18824 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.07730 -0.33723 0.00000
|
||
|
66 12F-2 0.00000 -0.07730 0.00000 0.00000 0.33723
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 -0.13278 0.00000 0.00000 0.00000 0.00000
|
||
|
69 3 H 1S 0.00130 0.00000 -0.00471 0.00929 0.00000
|
||
|
70 2S -0.05347 0.00000 0.66617 0.86972 0.00000
|
||
|
71 3S 0.02571 0.00000 1.15528 1.38599 0.00000
|
||
|
72 4PX 0.00000 -0.02597 0.00000 0.00000 0.01221
|
||
|
73 4PY -0.00235 0.00000 0.03570 0.02442 0.00000
|
||
|
74 4PZ 0.04045 0.00000 0.00225 0.02013 0.00000
|
||
|
75 5PX 0.00000 0.32679 0.00000 0.00000 -0.10666
|
||
|
76 5PY 0.03208 0.00000 -0.66249 -0.69347 0.00000
|
||
|
77 5PZ -0.49296 0.00000 0.02024 -0.36466 0.00000
|
||
|
78 6D 0 0.00011 0.00000 -0.01681 -0.01577 0.00000
|
||
|
79 6D+1 0.00000 0.00392 0.00000 0.00000 -0.00506
|
||
|
80 6D-1 -0.00602 0.00000 -0.00979 0.00587 0.00000
|
||
|
81 6D+2 -0.00369 0.00000 -0.01640 -0.01583 0.00000
|
||
|
82 6D-2 0.00000 -0.00462 0.00000 0.00000 -0.01359
|
||
|
83 4 H 1S 0.00130 -0.00408 0.00236 -0.00464 0.00804
|
||
|
84 2S -0.05347 0.57692 -0.33309 -0.43486 0.75320
|
||
|
85 3S 0.02571 1.00050 -0.57764 -0.69300 1.20030
|
||
|
86 4PX 0.00204 -0.03327 0.00421 0.01586 -0.01527
|
||
|
87 4PY 0.00118 -0.00421 0.02840 -0.00305 -0.01586
|
||
|
88 4PZ 0.04045 0.00195 -0.00112 -0.01007 0.01744
|
||
|
89 5PX -0.02779 0.57857 -0.14536 -0.34647 0.49344
|
||
|
90 5PY -0.01604 0.14536 -0.41071 -0.09337 0.34647
|
||
|
91 5PZ -0.49296 0.01753 -0.01012 0.18233 -0.31581
|
||
|
92 6D 0 0.00011 -0.01456 0.00840 0.00789 -0.01366
|
||
|
93 6D+1 0.00521 0.00832 -0.00254 0.00035 -0.00567
|
||
|
94 6D-1 0.00301 0.00254 -0.00539 0.00526 -0.00035
|
||
|
95 6D+2 0.00184 0.00910 -0.00064 0.00623 0.01274
|
||
|
96 6D-2 0.00319 0.01115 -0.00910 -0.01274 0.00848
|
||
|
97 5 H 1S 0.00130 0.00408 0.00236 -0.00464 -0.00804
|
||
|
98 2S -0.05347 -0.57692 -0.33309 -0.43486 -0.75320
|
||
|
99 3S 0.02571 -1.00050 -0.57764 -0.69300 -1.20030
|
||
|
100 4PX -0.00204 -0.03327 -0.00421 -0.01586 -0.01527
|
||
|
101 4PY 0.00118 0.00421 0.02840 -0.00305 0.01586
|
||
|
102 4PZ 0.04045 -0.00195 -0.00112 -0.01007 -0.01744
|
||
|
103 5PX 0.02779 0.57857 0.14536 0.34647 0.49344
|
||
|
104 5PY -0.01604 -0.14536 -0.41071 -0.09337 -0.34647
|
||
|
105 5PZ -0.49296 -0.01753 -0.01012 0.18233 0.31581
|
||
|
106 6D 0 0.00011 0.01456 0.00840 0.00789 0.01366
|
||
|
107 6D+1 -0.00521 0.00832 0.00254 -0.00035 -0.00567
|
||
|
108 6D-1 0.00301 -0.00254 -0.00539 0.00526 0.00035
|
||
|
109 6D+2 0.00184 -0.00910 -0.00064 0.00623 -0.01274
|
||
|
110 6D-2 -0.00319 0.01115 0.00910 0.01274 0.00848
|
||
|
111 6 H 1S -0.00130 0.00000 0.00471 0.00929 0.00000
|
||
|
112 2S 0.05347 0.00000 -0.66617 0.86972 0.00000
|
||
|
113 3S -0.02571 0.00000 -1.15528 1.38599 0.00000
|
||
|
114 4PX 0.00000 -0.02597 0.00000 0.00000 -0.01221
|
||
|
115 4PY -0.00235 0.00000 0.03570 -0.02442 0.00000
|
||
|
116 4PZ 0.04045 0.00000 0.00225 -0.02013 0.00000
|
||
|
117 5PX 0.00000 0.32679 0.00000 0.00000 0.10666
|
||
|
118 5PY 0.03208 0.00000 -0.66249 0.69347 0.00000
|
||
|
119 5PZ -0.49296 0.00000 0.02024 0.36466 0.00000
|
||
|
120 6D 0 -0.00011 0.00000 0.01681 -0.01577 0.00000
|
||
|
121 6D+1 0.00000 -0.00392 0.00000 0.00000 -0.00506
|
||
|
122 6D-1 0.00602 0.00000 0.00979 0.00587 0.00000
|
||
|
123 6D+2 0.00369 0.00000 0.01640 -0.01583 0.00000
|
||
|
124 6D-2 0.00000 0.00462 0.00000 0.00000 -0.01359
|
||
|
125 7 H 1S -0.00130 -0.00408 -0.00236 -0.00464 -0.00804
|
||
|
126 2S 0.05347 0.57692 0.33309 -0.43486 -0.75320
|
||
|
127 3S -0.02571 1.00050 0.57764 -0.69300 -1.20030
|
||
|
128 4PX -0.00204 -0.03327 -0.00421 0.01586 0.01527
|
||
|
129 4PY 0.00118 0.00421 0.02840 0.00305 -0.01586
|
||
|
130 4PZ 0.04045 -0.00195 -0.00112 0.01007 0.01744
|
||
|
131 5PX 0.02779 0.57857 0.14536 -0.34647 -0.49344
|
||
|
132 5PY -0.01604 -0.14536 -0.41071 0.09337 0.34647
|
||
|
133 5PZ -0.49296 -0.01753 -0.01012 -0.18233 -0.31581
|
||
|
134 6D 0 -0.00011 -0.01456 -0.00840 0.00789 0.01366
|
||
|
135 6D+1 0.00521 -0.00832 -0.00254 -0.00035 -0.00567
|
||
|
136 6D-1 -0.00301 0.00254 0.00539 0.00526 0.00035
|
||
|
137 6D+2 -0.00184 0.00910 0.00064 0.00623 -0.01274
|
||
|
138 6D-2 0.00319 -0.01115 -0.00910 0.01274 0.00848
|
||
|
139 8 H 1S -0.00130 0.00408 -0.00236 -0.00464 0.00804
|
||
|
140 2S 0.05347 -0.57692 0.33309 -0.43486 0.75320
|
||
|
141 3S -0.02571 -1.00050 0.57764 -0.69300 1.20030
|
||
|
142 4PX 0.00204 -0.03327 0.00421 -0.01586 0.01527
|
||
|
143 4PY 0.00118 -0.00421 0.02840 0.00305 0.01586
|
||
|
144 4PZ 0.04045 0.00195 -0.00112 0.01007 -0.01744
|
||
|
145 5PX -0.02779 0.57857 -0.14536 0.34647 -0.49344
|
||
|
146 5PY -0.01604 0.14536 -0.41071 0.09337 -0.34647
|
||
|
147 5PZ -0.49296 0.01753 -0.01012 -0.18233 0.31581
|
||
|
148 6D 0 -0.00011 0.01456 -0.00840 0.00789 -0.01366
|
||
|
149 6D+1 -0.00521 -0.00832 0.00254 0.00035 -0.00567
|
||
|
150 6D-1 -0.00301 -0.00254 0.00539 0.00526 -0.00035
|
||
|
151 6D+2 -0.00184 -0.00910 0.00064 0.00623 0.01274
|
||
|
152 6D-2 -0.00319 -0.01115 0.00910 -0.01274 0.00848
|
||
|
61 62 63 64 65
|
||
|
(EU)--V (EU)--V (A1G)--V (EG)--V (EG)--V
|
||
|
Eigenvalues -- 1.21319 1.21319 1.23651 1.29972 1.29972
|
||
|
1 1 Si 1S 0.00000 0.00000 0.01401 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.00544 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.31715 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.05361 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 1.42898 0.00000 0.00000
|
||
|
6 6PX 0.01064 0.00000 0.00000 -0.00226 0.00000
|
||
|
7 6PY 0.00000 0.01064 0.00000 0.00000 -0.00226
|
||
|
8 6PZ 0.00000 0.00000 -0.02984 0.00000 0.00000
|
||
|
9 7PX -0.97413 0.00000 0.00000 0.19389 0.00000
|
||
|
10 7PY 0.00000 -0.97413 0.00000 0.00000 0.19389
|
||
|
11 7PZ 0.00000 0.00000 0.31872 0.00000 0.00000
|
||
|
12 8PX 0.02639 0.00000 0.00000 -0.01567 0.00000
|
||
|
13 8PY 0.00000 0.02639 0.00000 0.00000 -0.01567
|
||
|
14 8PZ 0.00000 0.00000 -0.01230 0.00000 0.00000
|
||
|
15 9PX -1.09835 0.00000 0.00000 1.25064 0.00000
|
||
|
16 9PY 0.00000 -1.09835 0.00000 0.00000 1.25064
|
||
|
17 9PZ 0.00000 0.00000 0.72794 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.51507 0.00000 0.00000
|
||
|
19 10D+1 -0.39431 0.00000 0.00000 -0.06380 0.00000
|
||
|
20 10D-1 0.00000 -0.39431 0.00000 0.00000 -0.06380
|
||
|
21 10D+2 0.00000 1.55113 0.00000 0.00000 -0.54668
|
||
|
22 10D-2 1.55113 0.00000 0.00000 -0.54668 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.54176 0.00000 0.00000
|
||
|
24 11D+1 -0.35260 0.00000 0.00000 0.56260 0.00000
|
||
|
25 11D-1 0.00000 -0.35260 0.00000 0.00000 0.56260
|
||
|
26 11D+2 0.00000 -0.63770 0.00000 0.00000 0.55598
|
||
|
27 11D-2 -0.63770 0.00000 0.00000 0.55598 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.30270 0.00000 0.00000
|
||
|
29 12F+1 0.07536 0.00000 0.00000 0.09259 0.00000
|
||
|
30 12F-1 0.00000 0.07536 0.00000 0.00000 0.09259
|
||
|
31 12F+2 0.00000 0.19028 0.00000 0.00000 -0.25933
|
||
|
32 12F-2 0.19028 0.00000 0.00000 -0.25933 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.23061 0.00000 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00000 0.01401 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.00544 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.31715 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.05361 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 1.42898 0.00000 0.00000
|
||
|
40 6PX 0.01064 0.00000 0.00000 0.00226 0.00000
|
||
|
41 6PY 0.00000 0.01064 0.00000 0.00000 0.00226
|
||
|
42 6PZ 0.00000 0.00000 0.02984 0.00000 0.00000
|
||
|
43 7PX -0.97413 0.00000 0.00000 -0.19389 0.00000
|
||
|
44 7PY 0.00000 -0.97413 0.00000 0.00000 -0.19389
|
||
|
45 7PZ 0.00000 0.00000 -0.31872 0.00000 0.00000
|
||
|
46 8PX 0.02639 0.00000 0.00000 0.01567 0.00000
|
||
|
47 8PY 0.00000 0.02639 0.00000 0.00000 0.01567
|
||
|
48 8PZ 0.00000 0.00000 0.01230 0.00000 0.00000
|
||
|
49 9PX -1.09835 0.00000 0.00000 -1.25064 0.00000
|
||
|
50 9PY 0.00000 -1.09835 0.00000 0.00000 -1.25064
|
||
|
51 9PZ 0.00000 0.00000 -0.72794 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 -0.51507 0.00000 0.00000
|
||
|
53 10D+1 0.39431 0.00000 0.00000 -0.06380 0.00000
|
||
|
54 10D-1 0.00000 0.39431 0.00000 0.00000 -0.06380
|
||
|
55 10D+2 0.00000 -1.55113 0.00000 0.00000 -0.54668
|
||
|
56 10D-2 -1.55113 0.00000 0.00000 -0.54668 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.54176 0.00000 0.00000
|
||
|
58 11D+1 0.35260 0.00000 0.00000 0.56260 0.00000
|
||
|
59 11D-1 0.00000 0.35260 0.00000 0.00000 0.56260
|
||
|
60 11D+2 0.00000 0.63770 0.00000 0.00000 0.55598
|
||
|
61 11D-2 0.63770 0.00000 0.00000 0.55598 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.30270 0.00000 0.00000
|
||
|
63 12F+1 0.07536 0.00000 0.00000 -0.09259 0.00000
|
||
|
64 12F-1 0.00000 0.07536 0.00000 0.00000 -0.09259
|
||
|
65 12F+2 0.00000 0.19028 0.00000 0.00000 0.25933
|
||
|
66 12F-2 0.19028 0.00000 0.00000 0.25933 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.23061 0.00000 0.00000
|
||
|
69 3 H 1S 0.00000 0.01462 0.01041 0.00000 0.00087
|
||
|
70 2S 0.00000 0.95328 -0.38583 0.00000 -0.36993
|
||
|
71 3S 0.00000 1.25843 -0.47912 0.00000 -0.74738
|
||
|
72 4PX -0.00870 0.00000 0.00000 0.02802 0.00000
|
||
|
73 4PY 0.00000 0.02523 -0.01084 0.00000 -0.00816
|
||
|
74 4PZ 0.00000 0.00577 0.02805 0.00000 0.02678
|
||
|
75 5PX -0.05902 0.00000 0.00000 -0.27561 0.00000
|
||
|
76 5PY 0.00000 -0.53667 0.28629 0.00000 0.16515
|
||
|
77 5PZ 0.00000 -0.25490 -0.30979 0.00000 -0.19679
|
||
|
78 6D 0 0.00000 0.00248 -0.00334 0.00000 -0.00572
|
||
|
79 6D+1 0.00577 0.00000 0.00000 -0.00374 0.00000
|
||
|
80 6D-1 0.00000 0.01464 -0.01115 0.00000 -0.00517
|
||
|
81 6D+2 0.00000 -0.00829 0.00070 0.00000 0.00872
|
||
|
82 6D-2 0.02714 0.00000 0.00000 -0.02548 0.00000
|
||
|
83 4 H 1S -0.01266 -0.00731 0.01041 -0.00075 -0.00043
|
||
|
84 2S -0.82557 -0.47664 -0.38583 0.32037 0.18496
|
||
|
85 3S -1.08984 -0.62922 -0.47912 0.64725 0.37369
|
||
|
86 4PX 0.01675 0.01469 0.00939 0.00089 -0.01567
|
||
|
87 4PY 0.01469 -0.00022 0.00542 -0.01567 0.01898
|
||
|
88 4PZ -0.00499 -0.00288 0.02805 -0.02319 -0.01339
|
||
|
89 5PX -0.41726 -0.20683 -0.24794 0.05496 0.19086
|
||
|
90 5PY -0.20683 -0.17843 -0.14315 0.19086 -0.16542
|
||
|
91 5PZ 0.22075 0.12745 -0.30979 0.17042 0.09839
|
||
|
92 6D 0 -0.00215 -0.00124 -0.00334 0.00496 0.00286
|
||
|
93 6D+1 0.01242 0.00384 0.00966 -0.00481 -0.00062
|
||
|
94 6D-1 0.00384 0.00799 0.00558 -0.00062 -0.00410
|
||
|
95 6D+2 -0.01534 0.01828 -0.00035 0.01481 -0.01693
|
||
|
96 6D-2 0.00057 -0.01534 -0.00061 0.00017 0.01481
|
||
|
97 5 H 1S 0.01266 -0.00731 0.01041 0.00075 -0.00043
|
||
|
98 2S 0.82557 -0.47664 -0.38583 -0.32037 0.18496
|
||
|
99 3S 1.08984 -0.62922 -0.47912 -0.64725 0.37369
|
||
|
100 4PX 0.01675 -0.01469 -0.00939 0.00089 0.01567
|
||
|
101 4PY -0.01469 -0.00022 0.00542 0.01567 0.01898
|
||
|
102 4PZ 0.00499 -0.00288 0.02805 0.02319 -0.01339
|
||
|
103 5PX -0.41726 0.20683 0.24794 0.05496 -0.19086
|
||
|
104 5PY 0.20683 -0.17843 -0.14315 -0.19086 -0.16542
|
||
|
105 5PZ -0.22075 0.12745 -0.30979 -0.17042 0.09839
|
||
|
106 6D 0 0.00215 -0.00124 -0.00334 -0.00496 0.00286
|
||
|
107 6D+1 0.01242 -0.00384 -0.00966 -0.00481 0.00062
|
||
|
108 6D-1 -0.00384 0.00799 0.00558 0.00062 -0.00410
|
||
|
109 6D+2 0.01534 0.01828 -0.00035 -0.01481 -0.01693
|
||
|
110 6D-2 0.00057 0.01534 0.00061 0.00017 -0.01481
|
||
|
111 6 H 1S 0.00000 -0.01462 0.01041 0.00000 0.00087
|
||
|
112 2S 0.00000 -0.95328 -0.38583 0.00000 -0.36993
|
||
|
113 3S 0.00000 -1.25843 -0.47912 0.00000 -0.74738
|
||
|
114 4PX -0.00870 0.00000 0.00000 -0.02802 0.00000
|
||
|
115 4PY 0.00000 0.02523 0.01084 0.00000 0.00816
|
||
|
116 4PZ 0.00000 0.00577 -0.02805 0.00000 -0.02678
|
||
|
117 5PX -0.05902 0.00000 0.00000 0.27561 0.00000
|
||
|
118 5PY 0.00000 -0.53667 -0.28629 0.00000 -0.16515
|
||
|
119 5PZ 0.00000 -0.25490 0.30979 0.00000 0.19679
|
||
|
120 6D 0 0.00000 -0.00248 -0.00334 0.00000 -0.00572
|
||
|
121 6D+1 -0.00577 0.00000 0.00000 -0.00374 0.00000
|
||
|
122 6D-1 0.00000 -0.01464 -0.01115 0.00000 -0.00517
|
||
|
123 6D+2 0.00000 0.00829 0.00070 0.00000 0.00872
|
||
|
124 6D-2 -0.02714 0.00000 0.00000 -0.02548 0.00000
|
||
|
125 7 H 1S -0.01266 0.00731 0.01041 0.00075 -0.00043
|
||
|
126 2S -0.82557 0.47664 -0.38583 -0.32037 0.18496
|
||
|
127 3S -1.08984 0.62922 -0.47912 -0.64725 0.37369
|
||
|
128 4PX 0.01675 -0.01469 0.00939 -0.00089 -0.01567
|
||
|
129 4PY -0.01469 -0.00022 -0.00542 -0.01567 -0.01898
|
||
|
130 4PZ 0.00499 -0.00288 -0.02805 -0.02319 0.01339
|
||
|
131 5PX -0.41726 0.20683 -0.24794 -0.05496 0.19086
|
||
|
132 5PY 0.20683 -0.17843 0.14315 0.19086 0.16542
|
||
|
133 5PZ -0.22075 0.12745 0.30979 0.17042 -0.09839
|
||
|
134 6D 0 -0.00215 0.00124 -0.00334 -0.00496 0.00286
|
||
|
135 6D+1 -0.01242 0.00384 -0.00966 -0.00481 0.00062
|
||
|
136 6D-1 0.00384 -0.00799 0.00558 0.00062 -0.00410
|
||
|
137 6D+2 -0.01534 -0.01828 -0.00035 -0.01481 -0.01693
|
||
|
138 6D-2 -0.00057 -0.01534 0.00061 0.00017 -0.01481
|
||
|
139 8 H 1S 0.01266 0.00731 0.01041 -0.00075 -0.00043
|
||
|
140 2S 0.82557 0.47664 -0.38583 0.32037 0.18496
|
||
|
141 3S 1.08984 0.62922 -0.47912 0.64725 0.37369
|
||
|
142 4PX 0.01675 0.01469 -0.00939 -0.00089 0.01567
|
||
|
143 4PY 0.01469 -0.00022 -0.00542 0.01567 -0.01898
|
||
|
144 4PZ -0.00499 -0.00288 -0.02805 0.02319 0.01339
|
||
|
145 5PX -0.41726 -0.20683 0.24794 -0.05496 -0.19086
|
||
|
146 5PY -0.20683 -0.17843 0.14315 -0.19086 0.16542
|
||
|
147 5PZ 0.22075 0.12745 0.30979 -0.17042 -0.09839
|
||
|
148 6D 0 0.00215 0.00124 -0.00334 0.00496 0.00286
|
||
|
149 6D+1 -0.01242 -0.00384 0.00966 -0.00481 -0.00062
|
||
|
150 6D-1 -0.00384 -0.00799 0.00558 -0.00062 -0.00410
|
||
|
151 6D+2 0.01534 -0.01828 -0.00035 0.01481 -0.01693
|
||
|
152 6D-2 -0.00057 0.01534 -0.00061 0.00017 0.01481
|
||
|
66 67 68 69 70
|
||
|
(EU)--V (EU)--V (A2U)--V (EG)--V (EG)--V
|
||
|
Eigenvalues -- 1.30197 1.30197 1.31455 1.35575 1.35575
|
||
|
1 1 Si 1S 0.00000 0.00000 0.02447 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.01163 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.61576 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.27273 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.89384 0.00000 0.00000
|
||
|
6 6PX 0.04001 0.00000 0.00000 0.02478 0.00000
|
||
|
7 6PY 0.00000 -0.04001 0.00000 0.00000 0.02478
|
||
|
8 6PZ 0.00000 0.00000 0.00608 0.00000 0.00000
|
||
|
9 7PX -0.57855 0.00000 0.00000 0.16646 0.00000
|
||
|
10 7PY 0.00000 0.57855 0.00000 0.00000 0.16646
|
||
|
11 7PZ 0.00000 0.00000 1.02503 0.00000 0.00000
|
||
|
12 8PX -0.02030 0.00000 0.00000 -0.03581 0.00000
|
||
|
13 8PY 0.00000 0.02030 0.00000 0.00000 -0.03581
|
||
|
14 8PZ 0.00000 0.00000 -0.04309 0.00000 0.00000
|
||
|
15 9PX -0.43260 0.00000 0.00000 -1.32867 0.00000
|
||
|
16 9PY 0.00000 0.43260 0.00000 0.00000 -1.32867
|
||
|
17 9PZ 0.00000 0.00000 2.44920 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -1.74364 0.00000 0.00000
|
||
|
19 10D+1 -0.71694 0.00000 0.00000 1.84922 0.00000
|
||
|
20 10D-1 0.00000 0.71694 0.00000 0.00000 1.84922
|
||
|
21 10D+2 0.00000 0.49613 0.00000 0.00000 0.67731
|
||
|
22 10D-2 -0.49613 0.00000 0.00000 0.67731 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.63406 0.00000 0.00000
|
||
|
24 11D+1 0.40675 0.00000 0.00000 -0.32979 0.00000
|
||
|
25 11D-1 0.00000 -0.40675 0.00000 0.00000 -0.32979
|
||
|
26 11D+2 0.00000 -0.01581 0.00000 0.00000 -0.26127
|
||
|
27 11D-2 0.01581 0.00000 0.00000 -0.26127 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.27165 0.00000 0.00000
|
||
|
29 12F+1 0.16364 0.00000 0.00000 0.03322 0.00000
|
||
|
30 12F-1 0.00000 -0.16364 0.00000 0.00000 0.03322
|
||
|
31 12F+2 0.00000 -0.12279 0.00000 0.00000 -0.11842
|
||
|
32 12F-2 0.12279 0.00000 0.00000 -0.11842 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.26345 0.00000 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00000 -0.02447 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.01163 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.61576 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.27273 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 1.89384 0.00000 0.00000
|
||
|
40 6PX 0.04001 0.00000 0.00000 -0.02478 0.00000
|
||
|
41 6PY 0.00000 -0.04001 0.00000 0.00000 -0.02478
|
||
|
42 6PZ 0.00000 0.00000 0.00608 0.00000 0.00000
|
||
|
43 7PX -0.57855 0.00000 0.00000 -0.16646 0.00000
|
||
|
44 7PY 0.00000 0.57855 0.00000 0.00000 -0.16646
|
||
|
45 7PZ 0.00000 0.00000 1.02503 0.00000 0.00000
|
||
|
46 8PX -0.02030 0.00000 0.00000 0.03581 0.00000
|
||
|
47 8PY 0.00000 0.02030 0.00000 0.00000 0.03581
|
||
|
48 8PZ 0.00000 0.00000 -0.04309 0.00000 0.00000
|
||
|
49 9PX -0.43260 0.00000 0.00000 1.32867 0.00000
|
||
|
50 9PY 0.00000 0.43260 0.00000 0.00000 1.32867
|
||
|
51 9PZ 0.00000 0.00000 2.44920 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 1.74364 0.00000 0.00000
|
||
|
53 10D+1 0.71694 0.00000 0.00000 1.84922 0.00000
|
||
|
54 10D-1 0.00000 -0.71694 0.00000 0.00000 1.84922
|
||
|
55 10D+2 0.00000 -0.49613 0.00000 0.00000 0.67731
|
||
|
56 10D-2 0.49613 0.00000 0.00000 0.67731 0.00000
|
||
|
57 11D 0 0.00000 0.00000 -0.63406 0.00000 0.00000
|
||
|
58 11D+1 -0.40675 0.00000 0.00000 -0.32979 0.00000
|
||
|
59 11D-1 0.00000 0.40675 0.00000 0.00000 -0.32979
|
||
|
60 11D+2 0.00000 0.01581 0.00000 0.00000 -0.26127
|
||
|
61 11D-2 -0.01581 0.00000 0.00000 -0.26127 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.27165 0.00000 0.00000
|
||
|
63 12F+1 0.16364 0.00000 0.00000 -0.03322 0.00000
|
||
|
64 12F-1 0.00000 -0.16364 0.00000 0.00000 -0.03322
|
||
|
65 12F+2 0.00000 -0.12279 0.00000 0.00000 0.11842
|
||
|
66 12F-2 0.12279 0.00000 0.00000 0.11842 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 -0.26345 0.00000 0.00000
|
||
|
69 3 H 1S 0.00000 0.00046 -0.02008 0.00000 0.01679
|
||
|
70 2S 0.00000 -0.18198 -0.27649 0.00000 -0.27952
|
||
|
71 3S 0.00000 -0.41792 -0.66377 0.00000 0.53551
|
||
|
72 4PX -0.04779 0.00000 0.00000 0.02660 0.00000
|
||
|
73 4PY 0.00000 -0.01439 -0.02582 0.00000 -0.01743
|
||
|
74 4PZ 0.00000 0.00459 -0.00632 0.00000 0.05175
|
||
|
75 5PX 0.72335 0.00000 0.00000 -0.45158 0.00000
|
||
|
76 5PY 0.00000 0.29242 0.39642 0.00000 0.37752
|
||
|
77 5PZ 0.00000 -0.16365 0.19854 0.00000 -0.82633
|
||
|
78 6D 0 0.00000 -0.00647 -0.00669 0.00000 0.00933
|
||
|
79 6D+1 0.00513 0.00000 0.00000 0.01485 0.00000
|
||
|
80 6D-1 0.00000 0.00829 -0.01494 0.00000 0.00883
|
||
|
81 6D+2 0.00000 0.00829 -0.00823 0.00000 0.01334
|
||
|
82 6D-2 0.00121 0.00000 0.00000 -0.00223 0.00000
|
||
|
83 4 H 1S 0.00039 -0.00023 -0.02008 -0.01454 -0.00840
|
||
|
84 2S -0.15760 0.09099 -0.27649 0.24207 0.13976
|
||
|
85 3S -0.36193 0.20896 -0.66377 -0.46377 -0.26776
|
||
|
86 4PX -0.00115 -0.02692 0.02236 -0.00642 -0.01906
|
||
|
87 4PY 0.02692 0.03224 0.01291 -0.01906 0.01560
|
||
|
88 4PZ 0.00397 -0.00229 -0.00632 -0.04481 -0.02587
|
||
|
89 5PX -0.03848 0.43984 -0.34331 0.17024 0.35901
|
||
|
90 5PY -0.43984 -0.46941 -0.19821 0.35901 -0.24431
|
||
|
91 5PZ -0.14172 0.08182 0.19854 0.71562 0.41316
|
||
|
92 6D 0 -0.00560 0.00323 -0.00669 -0.00808 -0.00467
|
||
|
93 6D+1 -0.00494 0.00581 0.01294 0.01033 -0.00261
|
||
|
94 6D-1 -0.00581 -0.00178 0.00747 -0.00261 0.01335
|
||
|
95 6D+2 -0.00411 0.00116 0.00412 0.00674 0.00166
|
||
|
96 6D-2 -0.00591 0.00411 0.00713 0.00945 0.00674
|
||
|
97 5 H 1S -0.00039 -0.00023 -0.02008 0.01454 -0.00840
|
||
|
98 2S 0.15760 0.09099 -0.27649 -0.24207 0.13976
|
||
|
99 3S 0.36193 0.20896 -0.66377 0.46377 -0.26776
|
||
|
100 4PX -0.00115 0.02692 -0.02236 -0.00642 0.01906
|
||
|
101 4PY -0.02692 0.03224 0.01291 0.01906 0.01560
|
||
|
102 4PZ -0.00397 -0.00229 -0.00632 0.04481 -0.02587
|
||
|
103 5PX -0.03848 -0.43984 0.34331 0.17024 -0.35901
|
||
|
104 5PY 0.43984 -0.46941 -0.19821 -0.35901 -0.24431
|
||
|
105 5PZ 0.14172 0.08182 0.19854 -0.71562 0.41316
|
||
|
106 6D 0 0.00560 0.00323 -0.00669 0.00808 -0.00467
|
||
|
107 6D+1 -0.00494 -0.00581 -0.01294 0.01033 0.00261
|
||
|
108 6D-1 0.00581 -0.00178 0.00747 0.00261 0.01335
|
||
|
109 6D+2 0.00411 0.00116 0.00412 -0.00674 0.00166
|
||
|
110 6D-2 -0.00591 -0.00411 -0.00713 0.00945 -0.00674
|
||
|
111 6 H 1S 0.00000 -0.00046 0.02008 0.00000 0.01679
|
||
|
112 2S 0.00000 0.18198 0.27649 0.00000 -0.27952
|
||
|
113 3S 0.00000 0.41792 0.66377 0.00000 0.53551
|
||
|
114 4PX -0.04779 0.00000 0.00000 -0.02660 0.00000
|
||
|
115 4PY 0.00000 -0.01439 -0.02582 0.00000 0.01743
|
||
|
116 4PZ 0.00000 0.00459 -0.00632 0.00000 -0.05175
|
||
|
117 5PX 0.72335 0.00000 0.00000 0.45158 0.00000
|
||
|
118 5PY 0.00000 0.29242 0.39642 0.00000 -0.37752
|
||
|
119 5PZ 0.00000 -0.16365 0.19854 0.00000 0.82633
|
||
|
120 6D 0 0.00000 0.00647 0.00669 0.00000 0.00933
|
||
|
121 6D+1 -0.00513 0.00000 0.00000 0.01485 0.00000
|
||
|
122 6D-1 0.00000 -0.00829 0.01494 0.00000 0.00883
|
||
|
123 6D+2 0.00000 -0.00829 0.00823 0.00000 0.01334
|
||
|
124 6D-2 -0.00121 0.00000 0.00000 -0.00223 0.00000
|
||
|
125 7 H 1S 0.00039 0.00023 0.02008 0.01454 -0.00840
|
||
|
126 2S -0.15760 -0.09099 0.27649 -0.24207 0.13976
|
||
|
127 3S -0.36193 -0.20896 0.66377 0.46377 -0.26776
|
||
|
128 4PX -0.00115 0.02692 -0.02236 0.00642 -0.01906
|
||
|
129 4PY -0.02692 0.03224 0.01291 -0.01906 -0.01560
|
||
|
130 4PZ -0.00397 -0.00229 -0.00632 -0.04481 0.02587
|
||
|
131 5PX -0.03848 -0.43984 0.34331 -0.17024 0.35901
|
||
|
132 5PY 0.43984 -0.46941 -0.19821 0.35901 0.24431
|
||
|
133 5PZ 0.14172 0.08182 0.19854 0.71562 -0.41316
|
||
|
134 6D 0 -0.00560 -0.00323 0.00669 0.00808 -0.00467
|
||
|
135 6D+1 0.00494 0.00581 0.01294 0.01033 0.00261
|
||
|
136 6D-1 -0.00581 0.00178 -0.00747 0.00261 0.01335
|
||
|
137 6D+2 -0.00411 -0.00116 -0.00412 -0.00674 0.00166
|
||
|
138 6D-2 0.00591 0.00411 0.00713 0.00945 -0.00674
|
||
|
139 8 H 1S -0.00039 0.00023 0.02008 -0.01454 -0.00840
|
||
|
140 2S 0.15760 -0.09099 0.27649 0.24207 0.13976
|
||
|
141 3S 0.36193 -0.20896 0.66377 -0.46377 -0.26776
|
||
|
142 4PX -0.00115 -0.02692 0.02236 0.00642 0.01906
|
||
|
143 4PY 0.02692 0.03224 0.01291 0.01906 -0.01560
|
||
|
144 4PZ 0.00397 -0.00229 -0.00632 0.04481 0.02587
|
||
|
145 5PX -0.03848 0.43984 -0.34331 -0.17024 -0.35901
|
||
|
146 5PY -0.43984 -0.46941 -0.19821 -0.35901 0.24431
|
||
|
147 5PZ -0.14172 0.08182 0.19854 -0.71562 -0.41316
|
||
|
148 6D 0 0.00560 -0.00323 0.00669 -0.00808 -0.00467
|
||
|
149 6D+1 0.00494 -0.00581 -0.01294 0.01033 -0.00261
|
||
|
150 6D-1 0.00581 0.00178 -0.00747 -0.00261 0.01335
|
||
|
151 6D+2 0.00411 -0.00116 -0.00412 0.00674 0.00166
|
||
|
152 6D-2 0.00591 -0.00411 -0.00713 0.00945 0.00674
|
||
|
71 72 73 74 75
|
||
|
(A1G)--V (A2U)--V (EG)--V (EG)--V (A1U)--V
|
||
|
Eigenvalues -- 1.43230 1.47254 1.49041 1.49041 1.49679
|
||
|
1 1 Si 1S 0.02077 0.00320 0.00000 0.00000 0.00000
|
||
|
2 2S 0.15479 -0.11916 0.00000 0.00000 0.00000
|
||
|
3 3S 0.80805 -0.20293 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00378 -0.13913 0.00000 0.00000 0.00000
|
||
|
5 5S 0.39560 2.22213 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00160 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00160 0.00000 0.00000
|
||
|
8 6PZ -0.02122 0.04732 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.10620 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.10620 0.00000 0.00000
|
||
|
11 7PZ 0.19025 -0.03271 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00116 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00116 0.00000 0.00000
|
||
|
14 8PZ 0.03688 -0.04957 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.30638 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.30638 0.00000 0.00000
|
||
|
17 9PZ 0.25961 -0.56242 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.03389 -0.45799 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.52778 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.52778 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.81772 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.81772 0.00000
|
||
|
23 11D 0 0.05307 0.20285 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.18669 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.18669 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.02912 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.02912 0.00000
|
||
|
28 12F 0 0.24331 -0.35986 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.12580 0.00000
|
||
|
30 12F-1 0.00000 0.00000 -0.12580 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.86028 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.86028 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 1.01130
|
||
|
34 12F-3 0.48804 -0.90309 0.00000 0.00000 0.00000
|
||
|
35 2 Si 1S 0.02077 -0.00320 0.00000 0.00000 0.00000
|
||
|
36 2S 0.15479 0.11916 0.00000 0.00000 0.00000
|
||
|
37 3S 0.80805 0.20293 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00378 0.13913 0.00000 0.00000 0.00000
|
||
|
39 5S 0.39560 -2.22213 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.00160 0.00000
|
||
|
41 6PY 0.00000 0.00000 -0.00160 0.00000 0.00000
|
||
|
42 6PZ 0.02122 0.04732 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 -0.10620 0.00000
|
||
|
44 7PY 0.00000 0.00000 -0.10620 0.00000 0.00000
|
||
|
45 7PZ -0.19025 -0.03271 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 -0.00116 0.00000
|
||
|
47 8PY 0.00000 0.00000 -0.00116 0.00000 0.00000
|
||
|
48 8PZ -0.03688 -0.04957 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.30638 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.30638 0.00000 0.00000
|
||
|
51 9PZ -0.25961 -0.56242 0.00000 0.00000 0.00000
|
||
|
52 10D 0 -0.03389 0.45799 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 -0.52778 0.00000
|
||
|
54 10D-1 0.00000 0.00000 -0.52778 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.81772 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.81772 0.00000
|
||
|
57 11D 0 0.05307 -0.20285 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.18669 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.18669 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 -0.02912 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 -0.02912 0.00000
|
||
|
62 12F 0 -0.24331 -0.35986 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.12580 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.12580 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 -0.86028 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 -0.86028 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 1.01130
|
||
|
68 12F-3 -0.48804 -0.90309 0.00000 0.00000 0.00000
|
||
|
69 3 H 1S -0.11227 0.08068 -0.08130 0.00000 0.00000
|
||
|
70 2S 0.24249 -0.78143 0.79216 0.00000 0.00000
|
||
|
71 3S -0.46737 -0.02725 0.05651 0.00000 0.00000
|
||
|
72 4PX 0.00000 0.00000 0.00000 0.04459 -0.03963
|
||
|
73 4PY -0.04670 0.03792 -0.02296 0.00000 0.00000
|
||
|
74 4PZ -0.00483 -0.00443 -0.02946 0.00000 0.00000
|
||
|
75 5PX 0.00000 0.00000 0.00000 -0.61295 0.50743
|
||
|
76 5PY 0.47253 -0.13967 0.07378 0.00000 0.00000
|
||
|
77 5PZ 0.00077 0.26413 0.29883 0.00000 0.00000
|
||
|
78 6D 0 -0.00516 0.00705 -0.02682 0.00000 0.00000
|
||
|
79 6D+1 0.00000 0.00000 0.00000 0.00749 0.00137
|
||
|
80 6D-1 0.00763 -0.02192 -0.00960 0.00000 0.00000
|
||
|
81 6D+2 -0.00488 0.01517 -0.01290 0.00000 0.00000
|
||
|
82 6D-2 0.00000 0.00000 0.00000 0.00996 -0.03735
|
||
|
83 4 H 1S -0.11227 0.08068 0.04065 0.07040 0.00000
|
||
|
84 2S 0.24249 -0.78143 -0.39608 -0.68603 0.00000
|
||
|
85 3S -0.46737 -0.02725 -0.02825 -0.04894 0.00000
|
||
|
86 4PX 0.04045 -0.03284 -0.02925 -0.00607 0.01981
|
||
|
87 4PY 0.02335 -0.01896 0.02770 -0.02925 -0.03432
|
||
|
88 4PZ -0.00483 -0.00443 0.01473 0.02551 0.00000
|
||
|
89 5PX -0.40923 0.12096 0.29736 -0.09790 -0.25371
|
||
|
90 5PY -0.23627 0.06983 -0.44126 0.29736 0.43945
|
||
|
91 5PZ 0.00077 0.26413 -0.14942 -0.25880 0.00000
|
||
|
92 6D 0 -0.00516 0.00705 0.01341 0.02323 0.00000
|
||
|
93 6D+1 -0.00661 0.01899 -0.00740 -0.00533 -0.00068
|
||
|
94 6D-1 -0.00381 0.01096 0.00322 -0.00740 0.00118
|
||
|
95 6D+2 0.00244 -0.00758 0.00425 -0.00990 -0.03234
|
||
|
96 6D-2 0.00423 -0.01314 -0.00990 -0.00718 0.01867
|
||
|
97 5 H 1S -0.11227 0.08068 0.04065 -0.07040 0.00000
|
||
|
98 2S 0.24249 -0.78143 -0.39608 0.68603 0.00000
|
||
|
99 3S -0.46737 -0.02725 -0.02825 0.04894 0.00000
|
||
|
100 4PX -0.04045 0.03284 0.02925 -0.00607 0.01981
|
||
|
101 4PY 0.02335 -0.01896 0.02770 0.02925 0.03432
|
||
|
102 4PZ -0.00483 -0.00443 0.01473 -0.02551 0.00000
|
||
|
103 5PX 0.40923 -0.12096 -0.29736 -0.09790 -0.25371
|
||
|
104 5PY -0.23627 0.06983 -0.44126 -0.29736 -0.43945
|
||
|
105 5PZ 0.00077 0.26413 -0.14942 0.25880 0.00000
|
||
|
106 6D 0 -0.00516 0.00705 0.01341 -0.02323 0.00000
|
||
|
107 6D+1 0.00661 -0.01899 0.00740 -0.00533 -0.00068
|
||
|
108 6D-1 -0.00381 0.01096 0.00322 0.00740 -0.00118
|
||
|
109 6D+2 0.00244 -0.00758 0.00425 0.00990 0.03234
|
||
|
110 6D-2 -0.00423 0.01314 0.00990 -0.00718 0.01867
|
||
|
111 6 H 1S -0.11227 -0.08068 -0.08130 0.00000 0.00000
|
||
|
112 2S 0.24249 0.78143 0.79216 0.00000 0.00000
|
||
|
113 3S -0.46737 0.02725 0.05651 0.00000 0.00000
|
||
|
114 4PX 0.00000 0.00000 0.00000 -0.04459 -0.03963
|
||
|
115 4PY 0.04670 0.03792 0.02296 0.00000 0.00000
|
||
|
116 4PZ 0.00483 -0.00443 0.02946 0.00000 0.00000
|
||
|
117 5PX 0.00000 0.00000 0.00000 0.61295 0.50743
|
||
|
118 5PY -0.47253 -0.13967 -0.07378 0.00000 0.00000
|
||
|
119 5PZ -0.00077 0.26413 -0.29883 0.00000 0.00000
|
||
|
120 6D 0 -0.00516 -0.00705 -0.02682 0.00000 0.00000
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00749 -0.00137
|
||
|
122 6D-1 0.00763 0.02192 -0.00960 0.00000 0.00000
|
||
|
123 6D+2 -0.00488 -0.01517 -0.01290 0.00000 0.00000
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00996 0.03735
|
||
|
125 7 H 1S -0.11227 -0.08068 0.04065 -0.07040 0.00000
|
||
|
126 2S 0.24249 0.78143 -0.39608 0.68603 0.00000
|
||
|
127 3S -0.46737 0.02725 -0.02825 0.04894 0.00000
|
||
|
128 4PX 0.04045 0.03284 -0.02925 0.00607 0.01981
|
||
|
129 4PY -0.02335 -0.01896 -0.02770 -0.02925 0.03432
|
||
|
130 4PZ 0.00483 -0.00443 -0.01473 0.02551 0.00000
|
||
|
131 5PX -0.40923 -0.12096 0.29736 0.09790 -0.25371
|
||
|
132 5PY 0.23627 0.06983 0.44126 0.29736 -0.43945
|
||
|
133 5PZ -0.00077 0.26413 0.14942 -0.25880 0.00000
|
||
|
134 6D 0 -0.00516 -0.00705 0.01341 -0.02323 0.00000
|
||
|
135 6D+1 0.00661 0.01899 0.00740 -0.00533 0.00068
|
||
|
136 6D-1 -0.00381 -0.01096 0.00322 0.00740 0.00118
|
||
|
137 6D+2 0.00244 0.00758 0.00425 0.00990 -0.03234
|
||
|
138 6D-2 -0.00423 -0.01314 0.00990 -0.00718 -0.01867
|
||
|
139 8 H 1S -0.11227 -0.08068 0.04065 0.07040 0.00000
|
||
|
140 2S 0.24249 0.78143 -0.39608 -0.68603 0.00000
|
||
|
141 3S -0.46737 0.02725 -0.02825 -0.04894 0.00000
|
||
|
142 4PX -0.04045 -0.03284 0.02925 0.00607 0.01981
|
||
|
143 4PY -0.02335 -0.01896 -0.02770 0.02925 -0.03432
|
||
|
144 4PZ 0.00483 -0.00443 -0.01473 -0.02551 0.00000
|
||
|
145 5PX 0.40923 0.12096 -0.29736 0.09790 -0.25371
|
||
|
146 5PY 0.23627 0.06983 0.44126 -0.29736 0.43945
|
||
|
147 5PZ -0.00077 0.26413 0.14942 0.25880 0.00000
|
||
|
148 6D 0 -0.00516 -0.00705 0.01341 0.02323 0.00000
|
||
|
149 6D+1 -0.00661 -0.01899 -0.00740 -0.00533 0.00068
|
||
|
150 6D-1 -0.00381 -0.01096 0.00322 -0.00740 -0.00118
|
||
|
151 6D+2 0.00244 0.00758 0.00425 -0.00990 0.03234
|
||
|
152 6D-2 0.00423 0.01314 -0.00990 -0.00718 -0.01867
|
||
|
76 77 78 79 80
|
||
|
(EU)--V (EU)--V (A2U)--V (A1G)--V (A2G)--V
|
||
|
Eigenvalues -- 1.56583 1.56583 1.62226 1.62703 1.64101
|
||
|
1 1 Si 1S 0.00000 0.00000 0.05791 0.06219 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.11109 -0.10477 0.00000
|
||
|
3 3S 0.00000 0.00000 1.13840 1.29070 0.00000
|
||
|
4 4S 0.00000 0.00000 0.18287 0.50972 0.00000
|
||
|
5 5S 0.00000 0.00000 5.27153 2.58316 0.00000
|
||
|
6 6PX 0.00000 0.06457 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.06457 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.01386 -0.05438 0.00000
|
||
|
9 7PX 0.00000 -0.52190 0.00000 0.00000 0.00000
|
||
|
10 7PY -0.52190 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.28832 0.36320 0.00000
|
||
|
12 8PX 0.00000 -0.07071 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.07071 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00395 0.08643 0.00000
|
||
|
15 9PX 0.00000 -0.76467 0.00000 0.00000 0.00000
|
||
|
16 9PY -0.76467 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -1.12660 0.80295 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.70413 -1.10772 0.00000
|
||
|
19 10D+1 0.00000 -0.37576 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.37576 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 1.58479 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 1.58479 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.28640 -0.07937 0.00000
|
||
|
24 11D+1 0.00000 0.36491 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.36491 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.06535 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.06535 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -1.05586 -0.05334 0.00000
|
||
|
29 12F+1 0.00000 0.54593 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.54593 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.47015 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.47015 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 1.05947
|
||
|
34 12F-3 0.00000 0.00000 -0.51327 -1.02001 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00000 -0.05791 0.06219 0.00000
|
||
|
36 2S 0.00000 0.00000 0.11109 -0.10477 0.00000
|
||
|
37 3S 0.00000 0.00000 -1.13840 1.29070 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.18287 0.50972 0.00000
|
||
|
39 5S 0.00000 0.00000 -5.27153 2.58316 0.00000
|
||
|
40 6PX 0.00000 0.06457 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.06457 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.01386 0.05438 0.00000
|
||
|
43 7PX 0.00000 -0.52190 0.00000 0.00000 0.00000
|
||
|
44 7PY -0.52190 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.28832 -0.36320 0.00000
|
||
|
46 8PX 0.00000 -0.07071 0.00000 0.00000 0.00000
|
||
|
47 8PY -0.07071 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00395 -0.08643 0.00000
|
||
|
49 9PX 0.00000 -0.76467 0.00000 0.00000 0.00000
|
||
|
50 9PY -0.76467 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 -1.12660 -0.80295 0.00000
|
||
|
52 10D 0 0.00000 0.00000 -0.70413 -1.10772 0.00000
|
||
|
53 10D+1 0.00000 0.37576 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.37576 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 -1.58479 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 -1.58479 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.28640 -0.07937 0.00000
|
||
|
58 11D+1 0.00000 -0.36491 0.00000 0.00000 0.00000
|
||
|
59 11D-1 -0.36491 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.06535 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.06535 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 -1.05586 0.05334 0.00000
|
||
|
63 12F+1 0.00000 0.54593 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.54593 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.47015 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.47015 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 -1.05947
|
||
|
68 12F-3 0.00000 0.00000 -0.51327 1.02001 0.00000
|
||
|
69 3 H 1S -0.02396 0.00000 -0.01162 0.00561 0.00000
|
||
|
70 2S 1.12397 0.00000 -1.02486 -1.07654 0.00000
|
||
|
71 3S 0.60363 0.00000 -0.81215 -0.91924 0.00000
|
||
|
72 4PX 0.00000 0.03845 0.00000 0.00000 -0.04393
|
||
|
73 4PY -0.01558 0.00000 -0.03611 -0.02823 0.00000
|
||
|
74 4PZ 0.03397 0.00000 -0.00089 -0.03242 0.00000
|
||
|
75 5PX 0.00000 -0.65405 0.00000 0.00000 0.50829
|
||
|
76 5PY -0.00574 0.00000 0.86858 0.63355 0.00000
|
||
|
77 5PZ -0.46512 0.00000 0.08422 0.56875 0.00000
|
||
|
78 6D 0 -0.00808 0.00000 -0.00229 0.00351 0.00000
|
||
|
79 6D+1 0.00000 0.01990 0.00000 0.00000 0.01192
|
||
|
80 6D-1 -0.00244 0.00000 -0.01145 -0.01669 0.00000
|
||
|
81 6D+2 -0.00643 0.00000 0.02417 0.00013 0.00000
|
||
|
82 6D-2 0.00000 -0.00109 0.00000 0.00000 -0.02692
|
||
|
83 4 H 1S 0.01198 0.02075 -0.01162 0.00561 0.00000
|
||
|
84 2S -0.56199 -0.97339 -1.02486 -1.07654 0.00000
|
||
|
85 3S -0.30182 -0.52276 -0.81215 -0.91924 0.00000
|
||
|
86 4PX -0.02340 -0.00208 0.03128 0.02445 0.02197
|
||
|
87 4PY 0.02494 -0.02340 0.01806 0.01411 -0.03805
|
||
|
88 4PZ -0.01698 -0.02942 -0.00089 -0.03242 0.00000
|
||
|
89 5PX 0.28072 -0.16782 -0.75221 -0.54867 -0.25415
|
||
|
90 5PY -0.49197 0.28072 -0.43429 -0.31677 0.44019
|
||
|
91 5PZ 0.23256 0.40280 0.08422 0.56875 0.00000
|
||
|
92 6D 0 0.00404 0.00700 -0.00229 0.00351 0.00000
|
||
|
93 6D+1 -0.00967 0.00315 0.00991 0.01446 -0.00596
|
||
|
94 6D-1 0.01432 -0.00967 0.00572 0.00835 0.01033
|
||
|
95 6D+2 -0.00242 -0.00232 -0.01208 -0.00006 -0.02332
|
||
|
96 6D-2 -0.00232 -0.00510 -0.02093 -0.00011 0.01346
|
||
|
97 5 H 1S 0.01198 -0.02075 -0.01162 0.00561 0.00000
|
||
|
98 2S -0.56199 0.97339 -1.02486 -1.07654 0.00000
|
||
|
99 3S -0.30182 0.52276 -0.81215 -0.91924 0.00000
|
||
|
100 4PX 0.02340 -0.00208 -0.03128 -0.02445 0.02197
|
||
|
101 4PY 0.02494 0.02340 0.01806 0.01411 0.03805
|
||
|
102 4PZ -0.01698 0.02942 -0.00089 -0.03242 0.00000
|
||
|
103 5PX -0.28072 -0.16782 0.75221 0.54867 -0.25415
|
||
|
104 5PY -0.49197 -0.28072 -0.43429 -0.31677 -0.44019
|
||
|
105 5PZ 0.23256 -0.40280 0.08422 0.56875 0.00000
|
||
|
106 6D 0 0.00404 -0.00700 -0.00229 0.00351 0.00000
|
||
|
107 6D+1 0.00967 0.00315 -0.00991 -0.01446 -0.00596
|
||
|
108 6D-1 0.01432 0.00967 0.00572 0.00835 -0.01033
|
||
|
109 6D+2 -0.00242 0.00232 -0.01208 -0.00006 0.02332
|
||
|
110 6D-2 0.00232 -0.00510 0.02093 0.00011 0.01346
|
||
|
111 6 H 1S 0.02396 0.00000 0.01162 0.00561 0.00000
|
||
|
112 2S -1.12397 0.00000 1.02486 -1.07654 0.00000
|
||
|
113 3S -0.60363 0.00000 0.81215 -0.91924 0.00000
|
||
|
114 4PX 0.00000 0.03845 0.00000 0.00000 0.04393
|
||
|
115 4PY -0.01558 0.00000 -0.03611 0.02823 0.00000
|
||
|
116 4PZ 0.03397 0.00000 -0.00089 0.03242 0.00000
|
||
|
117 5PX 0.00000 -0.65405 0.00000 0.00000 -0.50829
|
||
|
118 5PY -0.00574 0.00000 0.86858 -0.63355 0.00000
|
||
|
119 5PZ -0.46512 0.00000 0.08422 -0.56875 0.00000
|
||
|
120 6D 0 0.00808 0.00000 0.00229 0.00351 0.00000
|
||
|
121 6D+1 0.00000 -0.01990 0.00000 0.00000 0.01192
|
||
|
122 6D-1 0.00244 0.00000 0.01145 -0.01669 0.00000
|
||
|
123 6D+2 0.00643 0.00000 -0.02417 0.00013 0.00000
|
||
|
124 6D-2 0.00000 0.00109 0.00000 0.00000 -0.02692
|
||
|
125 7 H 1S -0.01198 0.02075 0.01162 0.00561 0.00000
|
||
|
126 2S 0.56199 -0.97339 1.02486 -1.07654 0.00000
|
||
|
127 3S 0.30182 -0.52276 0.81215 -0.91924 0.00000
|
||
|
128 4PX 0.02340 -0.00208 -0.03128 0.02445 -0.02197
|
||
|
129 4PY 0.02494 0.02340 0.01806 -0.01411 -0.03805
|
||
|
130 4PZ -0.01698 0.02942 -0.00089 0.03242 0.00000
|
||
|
131 5PX -0.28072 -0.16782 0.75221 -0.54867 0.25415
|
||
|
132 5PY -0.49197 -0.28072 -0.43429 0.31677 0.44019
|
||
|
133 5PZ 0.23256 -0.40280 0.08422 -0.56875 0.00000
|
||
|
134 6D 0 -0.00404 0.00700 0.00229 0.00351 0.00000
|
||
|
135 6D+1 -0.00967 -0.00315 0.00991 -0.01446 -0.00596
|
||
|
136 6D-1 -0.01432 -0.00967 -0.00572 0.00835 -0.01033
|
||
|
137 6D+2 0.00242 -0.00232 0.01208 -0.00006 0.02332
|
||
|
138 6D-2 -0.00232 0.00510 -0.02093 0.00011 0.01346
|
||
|
139 8 H 1S -0.01198 -0.02075 0.01162 0.00561 0.00000
|
||
|
140 2S 0.56199 0.97339 1.02486 -1.07654 0.00000
|
||
|
141 3S 0.30182 0.52276 0.81215 -0.91924 0.00000
|
||
|
142 4PX -0.02340 -0.00208 0.03128 -0.02445 -0.02197
|
||
|
143 4PY 0.02494 -0.02340 0.01806 -0.01411 0.03805
|
||
|
144 4PZ -0.01698 -0.02942 -0.00089 0.03242 0.00000
|
||
|
145 5PX 0.28072 -0.16782 -0.75221 0.54867 0.25415
|
||
|
146 5PY -0.49197 0.28072 -0.43429 0.31677 -0.44019
|
||
|
147 5PZ 0.23256 0.40280 0.08422 -0.56875 0.00000
|
||
|
148 6D 0 -0.00404 -0.00700 0.00229 0.00351 0.00000
|
||
|
149 6D+1 0.00967 -0.00315 -0.00991 0.01446 -0.00596
|
||
|
150 6D-1 -0.01432 0.00967 -0.00572 0.00835 0.01033
|
||
|
151 6D+2 0.00242 0.00232 0.01208 -0.00006 -0.02332
|
||
|
152 6D-2 0.00232 0.00510 0.02093 -0.00011 0.01346
|
||
|
81 82 83 84 85
|
||
|
(EU)--V (EU)--V (EG)--V (EG)--V (A2U)--V
|
||
|
Eigenvalues -- 1.69450 1.69450 1.71172 1.71172 1.76971
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.01781
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.03691
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.53310
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.03027
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.63555
|
||
|
6 6PX 0.00000 -0.00187 -0.09587 0.00000 0.00000
|
||
|
7 6PY -0.00187 0.00000 0.00000 -0.09587 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11810
|
||
|
9 7PX 0.00000 0.61090 0.88075 0.00000 0.00000
|
||
|
10 7PY 0.61090 0.00000 0.00000 0.88075 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.90941
|
||
|
12 8PX 0.00000 -0.00715 0.14451 0.00000 0.00000
|
||
|
13 8PY -0.00715 0.00000 0.00000 0.14451 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.16343
|
||
|
15 9PX 0.00000 0.24030 0.60898 0.00000 0.00000
|
||
|
16 9PY 0.24030 0.00000 0.00000 0.60898 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.07108
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.67469
|
||
|
19 10D+1 0.00000 -0.25392 -0.50839 0.00000 0.00000
|
||
|
20 10D-1 -0.25392 0.00000 0.00000 -0.50839 0.00000
|
||
|
21 10D+2 -0.04305 0.00000 0.00000 -0.12192 0.00000
|
||
|
22 10D-2 0.00000 -0.04305 -0.12192 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.72805
|
||
|
24 11D+1 0.00000 0.13773 0.34340 0.00000 0.00000
|
||
|
25 11D-1 0.13773 0.00000 0.00000 0.34340 0.00000
|
||
|
26 11D+2 -0.31622 0.00000 0.00000 -0.45194 0.00000
|
||
|
27 11D-2 0.00000 -0.31622 -0.45194 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.40723
|
||
|
29 12F+1 0.00000 -0.45941 0.86667 0.00000 0.00000
|
||
|
30 12F-1 -0.45941 0.00000 0.00000 0.86667 0.00000
|
||
|
31 12F+2 0.71197 0.00000 0.00000 -0.21454 0.00000
|
||
|
32 12F-2 0.00000 0.71197 -0.21454 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.67978
|
||
|
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.01781
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.03691
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.53310
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.03027
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 -1.63555
|
||
|
40 6PX 0.00000 -0.00187 0.09587 0.00000 0.00000
|
||
|
41 6PY -0.00187 0.00000 0.00000 0.09587 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11810
|
||
|
43 7PX 0.00000 0.61090 -0.88075 0.00000 0.00000
|
||
|
44 7PY 0.61090 0.00000 0.00000 -0.88075 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.90941
|
||
|
46 8PX 0.00000 -0.00715 -0.14451 0.00000 0.00000
|
||
|
47 8PY -0.00715 0.00000 0.00000 -0.14451 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.16343
|
||
|
49 9PX 0.00000 0.24030 -0.60898 0.00000 0.00000
|
||
|
50 9PY 0.24030 0.00000 0.00000 -0.60898 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.07108
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.67469
|
||
|
53 10D+1 0.00000 0.25392 -0.50839 0.00000 0.00000
|
||
|
54 10D-1 0.25392 0.00000 0.00000 -0.50839 0.00000
|
||
|
55 10D+2 0.04305 0.00000 0.00000 -0.12192 0.00000
|
||
|
56 10D-2 0.00000 0.04305 -0.12192 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.72805
|
||
|
58 11D+1 0.00000 -0.13773 0.34340 0.00000 0.00000
|
||
|
59 11D-1 -0.13773 0.00000 0.00000 0.34340 0.00000
|
||
|
60 11D+2 0.31622 0.00000 0.00000 -0.45194 0.00000
|
||
|
61 11D-2 0.00000 0.31622 -0.45194 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.40723
|
||
|
63 12F+1 0.00000 -0.45941 -0.86667 0.00000 0.00000
|
||
|
64 12F-1 -0.45941 0.00000 0.00000 -0.86667 0.00000
|
||
|
65 12F+2 0.71197 0.00000 0.00000 0.21454 0.00000
|
||
|
66 12F-2 0.00000 0.71197 0.21454 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 -0.67978
|
||
|
69 3 H 1S -0.13102 0.00000 0.00000 -0.09209 -0.05099
|
||
|
70 2S 0.08284 0.00000 0.00000 -0.34333 -0.66621
|
||
|
71 3S -0.56123 0.00000 0.00000 -0.54487 -0.49755
|
||
|
72 4PX 0.00000 0.01705 -0.01152 0.00000 0.00000
|
||
|
73 4PY -0.02541 0.00000 0.00000 -0.07083 -0.02757
|
||
|
74 4PZ -0.05707 0.00000 0.00000 -0.00016 -0.03814
|
||
|
75 5PX 0.00000 -0.20992 0.10715 0.00000 0.00000
|
||
|
76 5PY 0.29329 0.00000 0.00000 0.77175 0.43085
|
||
|
77 5PZ 0.74263 0.00000 0.00000 0.06342 0.51816
|
||
|
78 6D 0 0.00057 0.00000 0.00000 0.03231 0.01402
|
||
|
79 6D+1 0.00000 0.01508 0.00776 0.00000 0.00000
|
||
|
80 6D-1 -0.00686 0.00000 0.00000 0.00684 -0.00450
|
||
|
81 6D+2 0.00540 0.00000 0.00000 -0.00584 0.00096
|
||
|
82 6D-2 0.00000 0.00760 -0.00869 0.00000 0.00000
|
||
|
83 4 H 1S 0.06551 0.11346 0.07975 0.04605 -0.05099
|
||
|
84 2S -0.04142 -0.07174 0.29733 0.17166 -0.66621
|
||
|
85 3S 0.28061 0.48604 0.47187 0.27244 -0.49755
|
||
|
86 4PX -0.01839 -0.01480 -0.05601 -0.02568 0.02388
|
||
|
87 4PY 0.00644 -0.01839 -0.02568 -0.02635 0.01379
|
||
|
88 4PZ 0.02854 0.04943 0.00013 0.00008 -0.03814
|
||
|
89 5PX 0.21790 0.16749 0.60560 0.28778 -0.37313
|
||
|
90 5PY -0.08411 0.21790 0.28778 0.27330 -0.21543
|
||
|
91 5PZ -0.37132 -0.64314 -0.05493 -0.03171 0.51816
|
||
|
92 6D 0 -0.00028 -0.00049 -0.02798 -0.01616 0.01402
|
||
|
93 6D+1 -0.00950 -0.00138 0.00707 -0.00040 0.00390
|
||
|
94 6D-1 0.00959 -0.00950 -0.00040 0.00753 0.00225
|
||
|
95 6D+2 0.00705 -0.00095 0.00124 -0.00798 -0.00048
|
||
|
96 6D-2 -0.00095 0.00595 -0.00655 0.00124 -0.00083
|
||
|
97 5 H 1S 0.06551 -0.11346 -0.07975 0.04605 -0.05099
|
||
|
98 2S -0.04142 0.07174 -0.29733 0.17166 -0.66621
|
||
|
99 3S 0.28061 -0.48604 -0.47187 0.27244 -0.49755
|
||
|
100 4PX 0.01839 -0.01480 -0.05601 0.02568 -0.02388
|
||
|
101 4PY 0.00644 0.01839 0.02568 -0.02635 0.01379
|
||
|
102 4PZ 0.02854 -0.04943 -0.00013 0.00008 -0.03814
|
||
|
103 5PX -0.21790 0.16749 0.60560 -0.28778 0.37313
|
||
|
104 5PY -0.08411 -0.21790 -0.28778 0.27330 -0.21543
|
||
|
105 5PZ -0.37132 0.64314 0.05493 -0.03171 0.51816
|
||
|
106 6D 0 -0.00028 0.00049 0.02798 -0.01616 0.01402
|
||
|
107 6D+1 0.00950 -0.00138 0.00707 0.00040 -0.00390
|
||
|
108 6D-1 0.00959 0.00950 0.00040 0.00753 0.00225
|
||
|
109 6D+2 0.00705 0.00095 -0.00124 -0.00798 -0.00048
|
||
|
110 6D-2 0.00095 0.00595 -0.00655 -0.00124 0.00083
|
||
|
111 6 H 1S 0.13102 0.00000 0.00000 -0.09209 0.05099
|
||
|
112 2S -0.08284 0.00000 0.00000 -0.34333 0.66621
|
||
|
113 3S 0.56123 0.00000 0.00000 -0.54487 0.49755
|
||
|
114 4PX 0.00000 0.01705 0.01152 0.00000 0.00000
|
||
|
115 4PY -0.02541 0.00000 0.00000 0.07083 -0.02757
|
||
|
116 4PZ -0.05707 0.00000 0.00000 0.00016 -0.03814
|
||
|
117 5PX 0.00000 -0.20992 -0.10715 0.00000 0.00000
|
||
|
118 5PY 0.29329 0.00000 0.00000 -0.77175 0.43085
|
||
|
119 5PZ 0.74263 0.00000 0.00000 -0.06342 0.51816
|
||
|
120 6D 0 -0.00057 0.00000 0.00000 0.03231 -0.01402
|
||
|
121 6D+1 0.00000 -0.01508 0.00776 0.00000 0.00000
|
||
|
122 6D-1 0.00686 0.00000 0.00000 0.00684 0.00450
|
||
|
123 6D+2 -0.00540 0.00000 0.00000 -0.00584 -0.00096
|
||
|
124 6D-2 0.00000 -0.00760 -0.00869 0.00000 0.00000
|
||
|
125 7 H 1S -0.06551 0.11346 -0.07975 0.04605 0.05099
|
||
|
126 2S 0.04142 -0.07174 -0.29733 0.17166 0.66621
|
||
|
127 3S -0.28061 0.48604 -0.47187 0.27244 0.49755
|
||
|
128 4PX 0.01839 -0.01480 0.05601 -0.02568 -0.02388
|
||
|
129 4PY 0.00644 0.01839 -0.02568 0.02635 0.01379
|
||
|
130 4PZ 0.02854 -0.04943 0.00013 -0.00008 -0.03814
|
||
|
131 5PX -0.21790 0.16749 -0.60560 0.28778 0.37313
|
||
|
132 5PY -0.08411 -0.21790 0.28778 -0.27330 -0.21543
|
||
|
133 5PZ -0.37132 0.64314 -0.05493 0.03171 0.51816
|
||
|
134 6D 0 0.00028 -0.00049 0.02798 -0.01616 -0.01402
|
||
|
135 6D+1 -0.00950 0.00138 0.00707 0.00040 0.00390
|
||
|
136 6D-1 -0.00959 -0.00950 0.00040 0.00753 -0.00225
|
||
|
137 6D+2 -0.00705 -0.00095 -0.00124 -0.00798 0.00048
|
||
|
138 6D-2 -0.00095 -0.00595 -0.00655 -0.00124 -0.00083
|
||
|
139 8 H 1S -0.06551 -0.11346 0.07975 0.04605 0.05099
|
||
|
140 2S 0.04142 0.07174 0.29733 0.17166 0.66621
|
||
|
141 3S -0.28061 -0.48604 0.47187 0.27244 0.49755
|
||
|
142 4PX -0.01839 -0.01480 0.05601 0.02568 0.02388
|
||
|
143 4PY 0.00644 -0.01839 0.02568 0.02635 0.01379
|
||
|
144 4PZ 0.02854 0.04943 -0.00013 -0.00008 -0.03814
|
||
|
145 5PX 0.21790 0.16749 -0.60560 -0.28778 -0.37313
|
||
|
146 5PY -0.08411 0.21790 -0.28778 -0.27330 -0.21543
|
||
|
147 5PZ -0.37132 -0.64314 0.05493 0.03171 0.51816
|
||
|
148 6D 0 0.00028 0.00049 -0.02798 -0.01616 -0.01402
|
||
|
149 6D+1 0.00950 0.00138 0.00707 -0.00040 -0.00390
|
||
|
150 6D-1 -0.00959 0.00950 -0.00040 0.00753 -0.00225
|
||
|
151 6D+2 -0.00705 0.00095 0.00124 -0.00798 0.00048
|
||
|
152 6D-2 0.00095 -0.00595 -0.00655 0.00124 0.00083
|
||
|
86 87 88 89 90
|
||
|
(EU)--V (EU)--V (A1G)--V (EG)--V (EG)--V
|
||
|
Eigenvalues -- 1.81706 1.81706 1.83348 1.89126 1.89126
|
||
|
1 1 Si 1S 0.00000 0.00000 0.01166 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.26941 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.23366 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.24326 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 1.77480 0.00000 0.00000
|
||
|
6 6PX -0.12686 0.00000 0.00000 -0.07638 0.00000
|
||
|
7 6PY 0.00000 -0.12686 0.00000 0.00000 0.07638
|
||
|
8 6PZ 0.00000 0.00000 0.10439 0.00000 0.00000
|
||
|
9 7PX 1.71575 0.00000 0.00000 1.58326 0.00000
|
||
|
10 7PY 0.00000 1.71575 0.00000 0.00000 -1.58326
|
||
|
11 7PZ 0.00000 0.00000 1.54989 0.00000 0.00000
|
||
|
12 8PX 0.21181 0.00000 0.00000 0.13749 0.00000
|
||
|
13 8PY 0.00000 0.21181 0.00000 0.00000 -0.13749
|
||
|
14 8PZ 0.00000 0.00000 -0.18532 0.00000 0.00000
|
||
|
15 9PX 0.68840 0.00000 0.00000 0.70400 0.00000
|
||
|
16 9PY 0.00000 0.68840 0.00000 0.00000 -0.70400
|
||
|
17 9PZ 0.00000 0.00000 -0.48595 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 1.01696 0.00000 0.00000
|
||
|
19 10D+1 0.51393 0.00000 0.00000 1.08622 0.00000
|
||
|
20 10D-1 0.00000 0.51393 0.00000 0.00000 -1.08622
|
||
|
21 10D+2 0.00000 -0.67248 0.00000 0.00000 0.91991
|
||
|
22 10D-2 -0.67248 0.00000 0.00000 -0.91991 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.91749 0.00000 0.00000
|
||
|
24 11D+1 0.59368 0.00000 0.00000 0.55908 0.00000
|
||
|
25 11D-1 0.00000 0.59368 0.00000 0.00000 -0.55908
|
||
|
26 11D+2 0.00000 -0.80100 0.00000 0.00000 0.69959
|
||
|
27 11D-2 -0.80100 0.00000 0.00000 -0.69959 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.90702 0.00000 0.00000
|
||
|
29 12F+1 0.01715 0.00000 0.00000 -0.85864 0.00000
|
||
|
30 12F-1 0.00000 0.01715 0.00000 0.00000 0.85864
|
||
|
31 12F+2 0.00000 -0.76831 0.00000 0.00000 0.60295
|
||
|
32 12F-2 -0.76831 0.00000 0.00000 -0.60295 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.14257 0.00000 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00000 0.01166 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.26941 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.23366 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.24326 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 1.77480 0.00000 0.00000
|
||
|
40 6PX -0.12686 0.00000 0.00000 0.07638 0.00000
|
||
|
41 6PY 0.00000 -0.12686 0.00000 0.00000 -0.07638
|
||
|
42 6PZ 0.00000 0.00000 -0.10439 0.00000 0.00000
|
||
|
43 7PX 1.71575 0.00000 0.00000 -1.58326 0.00000
|
||
|
44 7PY 0.00000 1.71575 0.00000 0.00000 1.58326
|
||
|
45 7PZ 0.00000 0.00000 -1.54989 0.00000 0.00000
|
||
|
46 8PX 0.21181 0.00000 0.00000 -0.13749 0.00000
|
||
|
47 8PY 0.00000 0.21181 0.00000 0.00000 0.13749
|
||
|
48 8PZ 0.00000 0.00000 0.18532 0.00000 0.00000
|
||
|
49 9PX 0.68840 0.00000 0.00000 -0.70400 0.00000
|
||
|
50 9PY 0.00000 0.68840 0.00000 0.00000 0.70400
|
||
|
51 9PZ 0.00000 0.00000 0.48595 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 1.01696 0.00000 0.00000
|
||
|
53 10D+1 -0.51393 0.00000 0.00000 1.08622 0.00000
|
||
|
54 10D-1 0.00000 -0.51393 0.00000 0.00000 -1.08622
|
||
|
55 10D+2 0.00000 0.67248 0.00000 0.00000 0.91991
|
||
|
56 10D-2 0.67248 0.00000 0.00000 -0.91991 0.00000
|
||
|
57 11D 0 0.00000 0.00000 -0.91749 0.00000 0.00000
|
||
|
58 11D+1 -0.59368 0.00000 0.00000 0.55908 0.00000
|
||
|
59 11D-1 0.00000 -0.59368 0.00000 0.00000 -0.55908
|
||
|
60 11D+2 0.00000 0.80100 0.00000 0.00000 0.69959
|
||
|
61 11D-2 0.80100 0.00000 0.00000 -0.69959 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.90702 0.00000 0.00000
|
||
|
63 12F+1 0.01715 0.00000 0.00000 0.85864 0.00000
|
||
|
64 12F-1 0.00000 0.01715 0.00000 0.00000 -0.85864
|
||
|
65 12F+2 0.00000 -0.76831 0.00000 0.00000 -0.60295
|
||
|
66 12F-2 -0.76831 0.00000 0.00000 0.60295 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.14257 0.00000 0.00000
|
||
|
69 3 H 1S 0.00000 -0.02589 0.00262 0.00000 0.01651
|
||
|
70 2S 0.00000 -1.64257 -0.57701 0.00000 1.86575
|
||
|
71 3S 0.00000 -0.85083 -0.45945 0.00000 0.87823
|
||
|
72 4PX -0.02159 0.00000 0.00000 -0.01146 0.00000
|
||
|
73 4PY 0.00000 -0.10165 -0.03180 0.00000 0.07895
|
||
|
74 4PZ 0.00000 -0.01386 0.00943 0.00000 0.04542
|
||
|
75 5PX 0.18926 0.00000 0.00000 0.14112 0.00000
|
||
|
76 5PY 0.00000 1.31619 0.65122 0.00000 -1.13369
|
||
|
77 5PZ 0.00000 0.27400 0.00052 0.00000 -0.49183
|
||
|
78 6D 0 0.00000 0.00937 0.00383 0.00000 0.01031
|
||
|
79 6D+1 -0.00716 0.00000 0.00000 -0.00244 0.00000
|
||
|
80 6D-1 0.00000 -0.00985 -0.00761 0.00000 0.00834
|
||
|
81 6D+2 0.00000 0.00996 0.02378 0.00000 -0.02919
|
||
|
82 6D-2 -0.00760 0.00000 0.00000 -0.00295 0.00000
|
||
|
83 4 H 1S 0.02242 0.01294 0.00262 0.01430 -0.00826
|
||
|
84 2S 1.42250 0.82128 -0.57701 1.61579 -0.93288
|
||
|
85 3S 0.73684 0.42541 -0.45945 0.76057 -0.43911
|
||
|
86 4PX -0.08164 -0.03467 0.02754 -0.06208 0.02922
|
||
|
87 4PY -0.03467 -0.04160 0.01590 -0.02922 0.02833
|
||
|
88 4PZ 0.01200 0.00693 0.00943 0.03934 -0.02271
|
||
|
89 5PX 1.03446 0.48798 -0.56397 0.88555 -0.42979
|
||
|
90 5PY 0.48798 0.47099 -0.32561 0.42979 -0.38926
|
||
|
91 5PZ -0.23729 -0.13700 0.00052 -0.42594 0.24591
|
||
|
92 6D 0 -0.00812 -0.00469 0.00383 0.00892 -0.00515
|
||
|
93 6D+1 -0.00918 -0.00117 0.00659 -0.00687 0.00256
|
||
|
94 6D-1 -0.00117 -0.00783 0.00381 -0.00256 0.00391
|
||
|
95 6D+2 0.00760 -0.00321 -0.01189 0.01392 -0.00508
|
||
|
96 6D-2 0.00557 0.00760 -0.02059 0.02115 -0.01392
|
||
|
97 5 H 1S -0.02242 0.01294 0.00262 -0.01430 -0.00826
|
||
|
98 2S -1.42250 0.82128 -0.57701 -1.61579 -0.93288
|
||
|
99 3S -0.73684 0.42541 -0.45945 -0.76057 -0.43911
|
||
|
100 4PX -0.08164 0.03467 -0.02754 -0.06208 -0.02922
|
||
|
101 4PY 0.03467 -0.04160 0.01590 0.02922 0.02833
|
||
|
102 4PZ -0.01200 0.00693 0.00943 -0.03934 -0.02271
|
||
|
103 5PX 1.03446 -0.48798 0.56397 0.88555 0.42979
|
||
|
104 5PY -0.48798 0.47099 -0.32561 -0.42979 -0.38926
|
||
|
105 5PZ 0.23729 -0.13700 0.00052 0.42594 0.24591
|
||
|
106 6D 0 0.00812 -0.00469 0.00383 -0.00892 -0.00515
|
||
|
107 6D+1 -0.00918 0.00117 -0.00659 -0.00687 -0.00256
|
||
|
108 6D-1 0.00117 -0.00783 0.00381 0.00256 0.00391
|
||
|
109 6D+2 -0.00760 -0.00321 -0.01189 -0.01392 -0.00508
|
||
|
110 6D-2 0.00557 -0.00760 0.02059 0.02115 0.01392
|
||
|
111 6 H 1S 0.00000 0.02589 0.00262 0.00000 0.01651
|
||
|
112 2S 0.00000 1.64257 -0.57701 0.00000 1.86575
|
||
|
113 3S 0.00000 0.85083 -0.45945 0.00000 0.87823
|
||
|
114 4PX -0.02159 0.00000 0.00000 0.01146 0.00000
|
||
|
115 4PY 0.00000 -0.10165 0.03180 0.00000 -0.07895
|
||
|
116 4PZ 0.00000 -0.01386 -0.00943 0.00000 -0.04542
|
||
|
117 5PX 0.18926 0.00000 0.00000 -0.14112 0.00000
|
||
|
118 5PY 0.00000 1.31619 -0.65122 0.00000 1.13369
|
||
|
119 5PZ 0.00000 0.27400 -0.00052 0.00000 0.49183
|
||
|
120 6D 0 0.00000 -0.00937 0.00383 0.00000 0.01031
|
||
|
121 6D+1 0.00716 0.00000 0.00000 -0.00244 0.00000
|
||
|
122 6D-1 0.00000 0.00985 -0.00761 0.00000 0.00834
|
||
|
123 6D+2 0.00000 -0.00996 0.02378 0.00000 -0.02919
|
||
|
124 6D-2 0.00760 0.00000 0.00000 -0.00295 0.00000
|
||
|
125 7 H 1S 0.02242 -0.01294 0.00262 -0.01430 -0.00826
|
||
|
126 2S 1.42250 -0.82128 -0.57701 -1.61579 -0.93288
|
||
|
127 3S 0.73684 -0.42541 -0.45945 -0.76057 -0.43911
|
||
|
128 4PX -0.08164 0.03467 0.02754 0.06208 0.02922
|
||
|
129 4PY 0.03467 -0.04160 -0.01590 -0.02922 -0.02833
|
||
|
130 4PZ -0.01200 0.00693 -0.00943 0.03934 0.02271
|
||
|
131 5PX 1.03446 -0.48798 -0.56397 -0.88555 -0.42979
|
||
|
132 5PY -0.48798 0.47099 0.32561 0.42979 0.38926
|
||
|
133 5PZ 0.23729 -0.13700 -0.00052 -0.42594 -0.24591
|
||
|
134 6D 0 -0.00812 0.00469 0.00383 -0.00892 -0.00515
|
||
|
135 6D+1 0.00918 -0.00117 -0.00659 -0.00687 -0.00256
|
||
|
136 6D-1 -0.00117 0.00783 0.00381 0.00256 0.00391
|
||
|
137 6D+2 0.00760 0.00321 -0.01189 -0.01392 -0.00508
|
||
|
138 6D-2 -0.00557 0.00760 0.02059 0.02115 0.01392
|
||
|
139 8 H 1S -0.02242 -0.01294 0.00262 0.01430 -0.00826
|
||
|
140 2S -1.42250 -0.82128 -0.57701 1.61579 -0.93288
|
||
|
141 3S -0.73684 -0.42541 -0.45945 0.76057 -0.43911
|
||
|
142 4PX -0.08164 -0.03467 -0.02754 0.06208 -0.02922
|
||
|
143 4PY -0.03467 -0.04160 -0.01590 0.02922 -0.02833
|
||
|
144 4PZ 0.01200 0.00693 -0.00943 -0.03934 0.02271
|
||
|
145 5PX 1.03446 0.48798 0.56397 -0.88555 0.42979
|
||
|
146 5PY 0.48798 0.47099 0.32561 -0.42979 0.38926
|
||
|
147 5PZ -0.23729 -0.13700 -0.00052 0.42594 -0.24591
|
||
|
148 6D 0 0.00812 0.00469 0.00383 0.00892 -0.00515
|
||
|
149 6D+1 0.00918 0.00117 0.00659 -0.00687 0.00256
|
||
|
150 6D-1 0.00117 0.00783 0.00381 -0.00256 0.00391
|
||
|
151 6D+2 -0.00760 0.00321 -0.01189 0.01392 -0.00508
|
||
|
152 6D-2 -0.00557 -0.00760 -0.02059 0.02115 -0.01392
|
||
|
91 92 93 94 95
|
||
|
(A1G)--V (EG)--V (EG)--V (EU)--V (EU)--V
|
||
|
Eigenvalues -- 2.51941 2.64763 2.64763 2.68734 2.68734
|
||
|
1 1 Si 1S -0.00949 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.35839 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.43764 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S -0.55160 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -0.44741 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.40897 0.00000 0.00000 0.36311
|
||
|
7 6PY 0.00000 0.00000 0.40897 0.36311 0.00000
|
||
|
8 6PZ -0.56288 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 1.23470 0.00000 0.00000 1.14673
|
||
|
10 7PY 0.00000 0.00000 1.23470 1.14673 0.00000
|
||
|
11 7PZ -0.82096 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.85412 0.00000 0.00000 -0.76775
|
||
|
13 8PY 0.00000 0.00000 -0.85412 -0.76775 0.00000
|
||
|
14 8PZ 1.10968 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.27075 0.00000 0.00000 0.03498
|
||
|
16 9PY 0.00000 0.00000 -0.27075 0.03498 0.00000
|
||
|
17 9PZ 0.22088 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.04681 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.18426 0.00000 0.00000 0.25432
|
||
|
20 10D-1 0.00000 0.00000 0.18426 0.25432 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.19522 -0.25368 0.00000
|
||
|
22 10D-2 0.00000 -0.19522 0.00000 0.00000 -0.25368
|
||
|
23 11D 0 -0.09065 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.19119 0.00000 0.00000 0.13048
|
||
|
25 11D-1 0.00000 0.00000 0.19119 0.13048 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.27585 -0.22092 0.00000
|
||
|
27 11D-2 0.00000 -0.27585 0.00000 0.00000 -0.22092
|
||
|
28 12F 0 -0.02659 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 -0.08340 0.00000 0.00000 -0.07416
|
||
|
30 12F-1 0.00000 0.00000 -0.08340 -0.07416 0.00000
|
||
|
31 12F+2 0.00000 0.00000 -0.24213 -0.36852 0.00000
|
||
|
32 12F-2 0.00000 -0.24213 0.00000 0.00000 -0.36852
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.05132 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Si 1S -0.00949 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.35839 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.43764 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S -0.55160 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S -0.44741 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 -0.40897 0.00000 0.00000 0.36311
|
||
|
41 6PY 0.00000 0.00000 -0.40897 0.36311 0.00000
|
||
|
42 6PZ 0.56288 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 -1.23470 0.00000 0.00000 1.14673
|
||
|
44 7PY 0.00000 0.00000 -1.23470 1.14673 0.00000
|
||
|
45 7PZ 0.82096 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.85412 0.00000 0.00000 -0.76775
|
||
|
47 8PY 0.00000 0.00000 0.85412 -0.76775 0.00000
|
||
|
48 8PZ -1.10968 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.27075 0.00000 0.00000 0.03498
|
||
|
50 9PY 0.00000 0.00000 0.27075 0.03498 0.00000
|
||
|
51 9PZ -0.22088 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.04681 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.18426 0.00000 0.00000 -0.25432
|
||
|
54 10D-1 0.00000 0.00000 0.18426 -0.25432 0.00000
|
||
|
55 10D+2 0.00000 0.00000 -0.19522 0.25368 0.00000
|
||
|
56 10D-2 0.00000 -0.19522 0.00000 0.00000 0.25368
|
||
|
57 11D 0 -0.09065 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.19119 0.00000 0.00000 -0.13048
|
||
|
59 11D-1 0.00000 0.00000 0.19119 -0.13048 0.00000
|
||
|
60 11D+2 0.00000 0.00000 -0.27585 0.22092 0.00000
|
||
|
61 11D-2 0.00000 -0.27585 0.00000 0.00000 0.22092
|
||
|
62 12F 0 0.02659 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.08340 0.00000 0.00000 -0.07416
|
||
|
64 12F-1 0.00000 0.00000 0.08340 -0.07416 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.24213 -0.36852 0.00000
|
||
|
66 12F-2 0.00000 0.24213 0.00000 0.00000 -0.36852
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 -0.05132 0.00000 0.00000 0.00000 0.00000
|
||
|
69 3 H 1S 0.03271 0.00000 -0.58575 -0.62920 0.00000
|
||
|
70 2S 0.03134 0.00000 0.02306 0.01846 0.00000
|
||
|
71 3S 0.13276 0.00000 -0.32674 -0.44978 0.00000
|
||
|
72 4PX 0.00000 -0.00129 0.00000 0.00000 -0.01714
|
||
|
73 4PY -0.02045 0.00000 -0.00622 -0.01113 0.00000
|
||
|
74 4PZ -0.01982 0.00000 0.00802 -0.00896 0.00000
|
||
|
75 5PX 0.00000 0.04695 0.00000 0.00000 0.06047
|
||
|
76 5PY -0.03773 0.00000 0.34156 0.33458 0.00000
|
||
|
77 5PZ 0.01148 0.00000 0.12261 0.03521 0.00000
|
||
|
78 6D 0 -0.03911 0.00000 0.05822 0.02012 0.00000
|
||
|
79 6D+1 0.00000 -0.01036 0.00000 0.00000 -0.02179
|
||
|
80 6D-1 0.03121 0.00000 -0.11206 -0.12028 0.00000
|
||
|
81 6D+2 -0.03834 0.00000 0.13429 0.13704 0.00000
|
||
|
82 6D-2 0.00000 0.03544 0.00000 0.00000 0.05429
|
||
|
83 4 H 1S 0.03271 0.50728 0.29288 0.31460 0.54490
|
||
|
84 2S 0.03134 -0.01997 -0.01153 -0.00923 -0.01598
|
||
|
85 3S 0.13276 0.28296 0.16337 0.22489 0.38952
|
||
|
86 4PX 0.01771 -0.00499 -0.00213 0.00260 -0.01263
|
||
|
87 4PY 0.01023 -0.00213 -0.00252 -0.01564 0.00260
|
||
|
88 4PZ -0.01982 -0.00694 -0.00401 0.00448 0.00776
|
||
|
89 5PX 0.03267 0.26791 0.12757 0.11869 0.26605
|
||
|
90 5PY 0.01886 0.12757 0.12060 0.12900 0.11869
|
||
|
91 5PZ 0.01148 -0.10618 -0.06131 -0.01761 -0.03050
|
||
|
92 6D 0 -0.03911 -0.05042 -0.02911 -0.01006 -0.01742
|
||
|
93 6D+1 -0.02703 -0.08663 -0.04404 -0.04264 -0.09565
|
||
|
94 6D-1 -0.01561 -0.04404 -0.03578 -0.04641 -0.04264
|
||
|
95 6D+2 0.01917 0.04280 0.06015 0.07498 0.03583
|
||
|
96 6D-2 0.03320 0.10958 0.04280 0.03583 0.11636
|
||
|
97 5 H 1S 0.03271 -0.50728 0.29288 0.31460 -0.54490
|
||
|
98 2S 0.03134 0.01997 -0.01153 -0.00923 0.01598
|
||
|
99 3S 0.13276 -0.28296 0.16337 0.22489 -0.38952
|
||
|
100 4PX -0.01771 -0.00499 0.00213 -0.00260 -0.01263
|
||
|
101 4PY 0.01023 0.00213 -0.00252 -0.01564 -0.00260
|
||
|
102 4PZ -0.01982 0.00694 -0.00401 0.00448 -0.00776
|
||
|
103 5PX -0.03267 0.26791 -0.12757 -0.11869 0.26605
|
||
|
104 5PY 0.01886 -0.12757 0.12060 0.12900 -0.11869
|
||
|
105 5PZ 0.01148 0.10618 -0.06131 -0.01761 0.03050
|
||
|
106 6D 0 -0.03911 0.05042 -0.02911 -0.01006 0.01742
|
||
|
107 6D+1 0.02703 -0.08663 0.04404 0.04264 -0.09565
|
||
|
108 6D-1 -0.01561 0.04404 -0.03578 -0.04641 0.04264
|
||
|
109 6D+2 0.01917 -0.04280 0.06015 0.07498 -0.03583
|
||
|
110 6D-2 -0.03320 0.10958 -0.04280 -0.03583 0.11636
|
||
|
111 6 H 1S 0.03271 0.00000 -0.58575 0.62920 0.00000
|
||
|
112 2S 0.03134 0.00000 0.02306 -0.01846 0.00000
|
||
|
113 3S 0.13276 0.00000 -0.32674 0.44978 0.00000
|
||
|
114 4PX 0.00000 0.00129 0.00000 0.00000 -0.01714
|
||
|
115 4PY 0.02045 0.00000 0.00622 -0.01113 0.00000
|
||
|
116 4PZ 0.01982 0.00000 -0.00802 -0.00896 0.00000
|
||
|
117 5PX 0.00000 -0.04695 0.00000 0.00000 0.06047
|
||
|
118 5PY 0.03773 0.00000 -0.34156 0.33458 0.00000
|
||
|
119 5PZ -0.01148 0.00000 -0.12261 0.03521 0.00000
|
||
|
120 6D 0 -0.03911 0.00000 0.05822 -0.02012 0.00000
|
||
|
121 6D+1 0.00000 -0.01036 0.00000 0.00000 0.02179
|
||
|
122 6D-1 0.03121 0.00000 -0.11206 0.12028 0.00000
|
||
|
123 6D+2 -0.03834 0.00000 0.13429 -0.13704 0.00000
|
||
|
124 6D-2 0.00000 0.03544 0.00000 0.00000 -0.05429
|
||
|
125 7 H 1S 0.03271 -0.50728 0.29288 -0.31460 0.54490
|
||
|
126 2S 0.03134 0.01997 -0.01153 0.00923 -0.01598
|
||
|
127 3S 0.13276 -0.28296 0.16337 -0.22489 0.38952
|
||
|
128 4PX 0.01771 0.00499 -0.00213 -0.00260 -0.01263
|
||
|
129 4PY -0.01023 -0.00213 0.00252 -0.01564 -0.00260
|
||
|
130 4PZ 0.01982 -0.00694 0.00401 0.00448 -0.00776
|
||
|
131 5PX 0.03267 -0.26791 0.12757 -0.11869 0.26605
|
||
|
132 5PY -0.01886 0.12757 -0.12060 0.12900 -0.11869
|
||
|
133 5PZ -0.01148 -0.10618 0.06131 -0.01761 0.03050
|
||
|
134 6D 0 -0.03911 0.05042 -0.02911 0.01006 -0.01742
|
||
|
135 6D+1 0.02703 -0.08663 0.04404 -0.04264 0.09565
|
||
|
136 6D-1 -0.01561 0.04404 -0.03578 0.04641 -0.04264
|
||
|
137 6D+2 0.01917 -0.04280 0.06015 -0.07498 0.03583
|
||
|
138 6D-2 -0.03320 0.10958 -0.04280 0.03583 -0.11636
|
||
|
139 8 H 1S 0.03271 0.50728 0.29288 -0.31460 -0.54490
|
||
|
140 2S 0.03134 -0.01997 -0.01153 0.00923 0.01598
|
||
|
141 3S 0.13276 0.28296 0.16337 -0.22489 -0.38952
|
||
|
142 4PX -0.01771 0.00499 0.00213 0.00260 -0.01263
|
||
|
143 4PY -0.01023 0.00213 0.00252 -0.01564 0.00260
|
||
|
144 4PZ 0.01982 0.00694 0.00401 0.00448 0.00776
|
||
|
145 5PX -0.03267 -0.26791 -0.12757 0.11869 0.26605
|
||
|
146 5PY -0.01886 -0.12757 -0.12060 0.12900 0.11869
|
||
|
147 5PZ -0.01148 0.10618 0.06131 -0.01761 -0.03050
|
||
|
148 6D 0 -0.03911 -0.05042 -0.02911 0.01006 0.01742
|
||
|
149 6D+1 -0.02703 -0.08663 -0.04404 0.04264 0.09565
|
||
|
150 6D-1 -0.01561 -0.04404 -0.03578 0.04641 0.04264
|
||
|
151 6D+2 0.01917 0.04280 0.06015 -0.07498 -0.03583
|
||
|
152 6D-2 0.03320 0.10958 0.04280 -0.03583 -0.11636
|
||
|
96 97 98 99 100
|
||
|
(A1G)--V (A2U)--V (EG)--V (EG)--V (EU)--V
|
||
|
Eigenvalues -- 2.81500 2.86469 3.11234 3.11234 3.28515
|
||
|
1 1 Si 1S -0.00113 -0.00438 0.00000 0.00000 0.00000
|
||
|
2 2S 0.46034 -0.43088 0.00000 0.00000 0.00000
|
||
|
3 3S 0.77881 -0.86896 0.00000 0.00000 0.00000
|
||
|
4 4S -0.77866 0.56152 0.00000 0.00000 0.00000
|
||
|
5 5S -0.03605 2.03816 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.47912 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.47912 0.00000 0.53824
|
||
|
8 6PZ -0.00288 -0.11527 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 2.63127 0.00000
|
||
|
10 7PY 0.00000 0.00000 2.63127 0.00000 3.21343
|
||
|
11 7PZ 0.09605 -0.17154 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.98787 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.98787 0.00000 -1.12066
|
||
|
14 8PZ -0.01484 0.25711 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.59621 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.59621 0.00000 0.96239
|
||
|
17 9PZ -0.02743 -0.87234 0.00000 0.00000 0.00000
|
||
|
18 10D 0 -0.07980 0.28735 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.54804 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.54804 0.00000 1.00518
|
||
|
21 10D+2 0.00000 0.00000 -0.86087 0.00000 -1.68575
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.86087 0.00000
|
||
|
23 11D 0 -0.08663 -0.08236 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.42211 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.42211 0.00000 0.35629
|
||
|
26 11D+2 0.00000 0.00000 -0.53758 0.00000 -0.47566
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.53758 0.00000
|
||
|
28 12F 0 -0.20903 0.17206 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.09696 0.00000
|
||
|
30 12F-1 0.00000 0.00000 -0.09696 0.00000 -0.25947
|
||
|
31 12F+2 0.00000 0.00000 -0.44192 0.00000 -0.61077
|
||
|
32 12F-2 0.00000 0.00000 0.00000 -0.44192 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.35924 0.17778 0.00000 0.00000 0.00000
|
||
|
35 2 Si 1S -0.00113 0.00438 0.00000 0.00000 0.00000
|
||
|
36 2S 0.46034 0.43088 0.00000 0.00000 0.00000
|
||
|
37 3S 0.77881 0.86896 0.00000 0.00000 0.00000
|
||
|
38 4S -0.77866 -0.56152 0.00000 0.00000 0.00000
|
||
|
39 5S -0.03605 -2.03816 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.47912 0.00000
|
||
|
41 6PY 0.00000 0.00000 -0.47912 0.00000 0.53824
|
||
|
42 6PZ 0.00288 -0.11527 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 -2.63127 0.00000
|
||
|
44 7PY 0.00000 0.00000 -2.63127 0.00000 3.21343
|
||
|
45 7PZ -0.09605 -0.17154 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.98787 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.98787 0.00000 -1.12066
|
||
|
48 8PZ 0.01484 0.25711 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 -0.59621 0.00000
|
||
|
50 9PY 0.00000 0.00000 -0.59621 0.00000 0.96239
|
||
|
51 9PZ 0.02743 -0.87234 0.00000 0.00000 0.00000
|
||
|
52 10D 0 -0.07980 -0.28735 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.54804 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.54804 0.00000 -1.00518
|
||
|
55 10D+2 0.00000 0.00000 -0.86087 0.00000 1.68575
|
||
|
56 10D-2 0.00000 0.00000 0.00000 -0.86087 0.00000
|
||
|
57 11D 0 -0.08663 0.08236 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.42211 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.42211 0.00000 -0.35629
|
||
|
60 11D+2 0.00000 0.00000 -0.53758 0.00000 0.47566
|
||
|
61 11D-2 0.00000 0.00000 0.00000 -0.53758 0.00000
|
||
|
62 12F 0 0.20903 0.17206 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.09696 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.09696 0.00000 -0.25947
|
||
|
65 12F+2 0.00000 0.00000 0.44192 0.00000 -0.61077
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.44192 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.35924 0.17778 0.00000 0.00000 0.00000
|
||
|
69 3 H 1S -0.58968 0.60342 0.67611 0.00000 0.61838
|
||
|
70 2S 0.40565 -0.63219 -2.59364 0.00000 -3.19766
|
||
|
71 3S -0.19433 0.12696 -0.40217 0.00000 -0.85921
|
||
|
72 4PX 0.00000 0.00000 0.00000 -0.01890 0.00000
|
||
|
73 4PY -0.02490 0.00422 -0.05129 0.00000 -0.08006
|
||
|
74 4PZ -0.02009 0.00557 0.02080 0.00000 -0.05951
|
||
|
75 5PX 0.00000 0.00000 0.00000 0.00795 0.00000
|
||
|
76 5PY 0.02817 0.03872 1.05644 0.00000 1.24708
|
||
|
77 5PZ 0.07298 0.01033 0.40419 0.00000 0.49692
|
||
|
78 6D 0 0.06461 -0.05203 0.08946 0.00000 0.03983
|
||
|
79 6D+1 0.00000 0.00000 0.00000 0.04702 0.00000
|
||
|
80 6D-1 -0.03368 0.04926 -0.00578 0.00000 0.06528
|
||
|
81 6D+2 0.06803 -0.08744 -0.04671 0.00000 0.02356
|
||
|
82 6D-2 0.00000 0.00000 0.00000 -0.07536 0.00000
|
||
|
83 4 H 1S -0.58968 0.60342 -0.33806 -0.58553 -0.30919
|
||
|
84 2S 0.40565 -0.63219 1.29682 2.24616 1.59883
|
||
|
85 3S -0.19433 0.12696 0.20109 0.34829 0.42960
|
||
|
86 4PX 0.02156 -0.00366 -0.01402 -0.04319 -0.04915
|
||
|
87 4PY 0.01245 -0.00211 -0.02700 -0.01402 0.00507
|
||
|
88 4PZ -0.02009 0.00557 -0.01040 -0.01801 0.02975
|
||
|
89 5PX -0.02440 -0.03353 0.45401 0.79432 0.48423
|
||
|
90 5PY -0.01409 -0.01936 0.27007 0.45401 0.40836
|
||
|
91 5PZ 0.07298 0.01033 -0.20209 -0.35004 -0.24846
|
||
|
92 6D 0 0.06461 -0.05203 -0.04473 -0.07747 -0.01992
|
||
|
93 6D+1 0.02917 -0.04266 -0.02286 0.00742 -0.02462
|
||
|
94 6D-1 0.01684 -0.02463 0.03382 -0.02286 0.10793
|
||
|
95 6D+2 -0.03402 0.04372 -0.06820 0.01240 -0.05760
|
||
|
96 6D-2 -0.05892 0.07572 0.01240 -0.05388 0.04686
|
||
|
97 5 H 1S -0.58968 0.60342 -0.33806 0.58553 -0.30919
|
||
|
98 2S 0.40565 -0.63219 1.29682 -2.24616 1.59883
|
||
|
99 3S -0.19433 0.12696 0.20109 -0.34829 0.42960
|
||
|
100 4PX -0.02156 0.00366 0.01402 -0.04319 0.04915
|
||
|
101 4PY 0.01245 -0.00211 -0.02700 0.01402 0.00507
|
||
|
102 4PZ -0.02009 0.00557 -0.01040 0.01801 0.02975
|
||
|
103 5PX 0.02440 0.03353 -0.45401 0.79432 -0.48423
|
||
|
104 5PY -0.01409 -0.01936 0.27007 -0.45401 0.40836
|
||
|
105 5PZ 0.07298 0.01033 -0.20209 0.35004 -0.24846
|
||
|
106 6D 0 0.06461 -0.05203 -0.04473 0.07747 -0.01992
|
||
|
107 6D+1 -0.02917 0.04266 0.02286 0.00742 0.02462
|
||
|
108 6D-1 0.01684 -0.02463 0.03382 0.02286 0.10793
|
||
|
109 6D+2 -0.03402 0.04372 -0.06820 -0.01240 -0.05760
|
||
|
110 6D-2 0.05892 -0.07572 -0.01240 -0.05388 -0.04686
|
||
|
111 6 H 1S -0.58968 -0.60342 0.67611 0.00000 -0.61838
|
||
|
112 2S 0.40565 0.63219 -2.59364 0.00000 3.19766
|
||
|
113 3S -0.19433 -0.12696 -0.40217 0.00000 0.85921
|
||
|
114 4PX 0.00000 0.00000 0.00000 0.01890 0.00000
|
||
|
115 4PY 0.02490 0.00422 0.05129 0.00000 -0.08006
|
||
|
116 4PZ 0.02009 0.00557 -0.02080 0.00000 -0.05951
|
||
|
117 5PX 0.00000 0.00000 0.00000 -0.00795 0.00000
|
||
|
118 5PY -0.02817 0.03872 -1.05644 0.00000 1.24708
|
||
|
119 5PZ -0.07298 0.01033 -0.40419 0.00000 0.49692
|
||
|
120 6D 0 0.06461 0.05203 0.08946 0.00000 -0.03983
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.04702 0.00000
|
||
|
122 6D-1 -0.03368 -0.04926 -0.00578 0.00000 -0.06528
|
||
|
123 6D+2 0.06803 0.08744 -0.04671 0.00000 -0.02356
|
||
|
124 6D-2 0.00000 0.00000 0.00000 -0.07536 0.00000
|
||
|
125 7 H 1S -0.58968 -0.60342 -0.33806 0.58553 0.30919
|
||
|
126 2S 0.40565 0.63219 1.29682 -2.24616 -1.59883
|
||
|
127 3S -0.19433 -0.12696 0.20109 -0.34829 -0.42960
|
||
|
128 4PX 0.02156 0.00366 -0.01402 0.04319 0.04915
|
||
|
129 4PY -0.01245 -0.00211 0.02700 -0.01402 0.00507
|
||
|
130 4PZ 0.02009 0.00557 0.01040 -0.01801 0.02975
|
||
|
131 5PX -0.02440 0.03353 0.45401 -0.79432 -0.48423
|
||
|
132 5PY 0.01409 -0.01936 -0.27007 0.45401 0.40836
|
||
|
133 5PZ -0.07298 0.01033 0.20209 -0.35004 -0.24846
|
||
|
134 6D 0 0.06461 0.05203 -0.04473 0.07747 0.01992
|
||
|
135 6D+1 -0.02917 -0.04266 0.02286 0.00742 -0.02462
|
||
|
136 6D-1 0.01684 0.02463 0.03382 0.02286 -0.10793
|
||
|
137 6D+2 -0.03402 -0.04372 -0.06820 -0.01240 0.05760
|
||
|
138 6D-2 0.05892 0.07572 -0.01240 -0.05388 0.04686
|
||
|
139 8 H 1S -0.58968 -0.60342 -0.33806 -0.58553 0.30919
|
||
|
140 2S 0.40565 0.63219 1.29682 2.24616 -1.59883
|
||
|
141 3S -0.19433 -0.12696 0.20109 0.34829 -0.42960
|
||
|
142 4PX -0.02156 -0.00366 0.01402 0.04319 -0.04915
|
||
|
143 4PY -0.01245 -0.00211 0.02700 0.01402 0.00507
|
||
|
144 4PZ 0.02009 0.00557 0.01040 0.01801 0.02975
|
||
|
145 5PX 0.02440 -0.03353 -0.45401 -0.79432 0.48423
|
||
|
146 5PY 0.01409 -0.01936 -0.27007 -0.45401 0.40836
|
||
|
147 5PZ -0.07298 0.01033 0.20209 0.35004 -0.24846
|
||
|
148 6D 0 0.06461 0.05203 -0.04473 -0.07747 0.01992
|
||
|
149 6D+1 0.02917 0.04266 -0.02286 0.00742 0.02462
|
||
|
150 6D-1 0.01684 0.02463 0.03382 -0.02286 -0.10793
|
||
|
151 6D+2 -0.03402 -0.04372 -0.06820 0.01240 0.05760
|
||
|
152 6D-2 -0.05892 -0.07572 0.01240 -0.05388 -0.04686
|
||
|
101 102 103 104 105
|
||
|
(EU)--V (A2U)--V (A1U)--V (A2G)--V (EU)--V
|
||
|
Eigenvalues -- 3.28515 3.43759 3.44087 3.44179 3.47839
|
||
|
1 1 Si 1S 0.00000 -0.01466 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.16546 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.75435 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.16452 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 3.05265 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.53824 0.00000 0.00000 0.00000 -0.04965
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.65404 0.00000 0.00000 0.00000
|
||
|
9 7PX 3.21343 0.00000 0.00000 0.00000 -0.21420
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -2.80333 0.00000 0.00000 0.00000
|
||
|
12 8PX -1.12066 0.00000 0.00000 0.00000 0.09930
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 1.47139 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.96239 0.00000 0.00000 0.00000 -0.05635
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -1.88711 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 1.68912 0.00000 0.00000 0.00000
|
||
|
19 10D+1 1.00518 0.00000 0.00000 0.00000 -0.12129
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 -1.68575 0.00000 0.00000 0.00000 0.01518
|
||
|
23 11D 0 0.00000 0.33725 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.35629 0.00000 0.00000 0.00000 -0.00802
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -0.47566 0.00000 0.00000 0.00000 0.07382
|
||
|
28 12F 0 0.00000 -0.40288 0.00000 0.00000 0.00000
|
||
|
29 12F+1 -0.25947 0.00000 0.00000 0.00000 0.02528
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 -0.61077 0.00000 0.00000 0.00000 0.04778
|
||
|
33 12F+3 0.00000 0.00000 -0.02789 -0.02705 0.00000
|
||
|
34 12F-3 0.00000 0.33823 0.00000 0.00000 0.00000
|
||
|
35 2 Si 1S 0.00000 0.01466 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.16546 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.75435 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 0.16452 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 -3.05265 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.53824 0.00000 0.00000 0.00000 -0.04965
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 -0.65404 0.00000 0.00000 0.00000
|
||
|
43 7PX 3.21343 0.00000 0.00000 0.00000 -0.21420
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 -2.80333 0.00000 0.00000 0.00000
|
||
|
46 8PX -1.12066 0.00000 0.00000 0.00000 0.09930
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 1.47139 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.96239 0.00000 0.00000 0.00000 -0.05635
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 -1.88711 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 -1.68912 0.00000 0.00000 0.00000
|
||
|
53 10D+1 -1.00518 0.00000 0.00000 0.00000 0.12129
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 1.68575 0.00000 0.00000 0.00000 -0.01518
|
||
|
57 11D 0 0.00000 -0.33725 0.00000 0.00000 0.00000
|
||
|
58 11D+1 -0.35629 0.00000 0.00000 0.00000 0.00802
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.47566 0.00000 0.00000 0.00000 -0.07382
|
||
|
62 12F 0 0.00000 -0.40288 0.00000 0.00000 0.00000
|
||
|
63 12F+1 -0.25947 0.00000 0.00000 0.00000 0.02528
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 -0.61077 0.00000 0.00000 0.00000 0.04778
|
||
|
67 12F+3 0.00000 0.00000 -0.02789 0.02705 0.00000
|
||
|
68 12F-3 0.00000 0.33823 0.00000 0.00000 0.00000
|
||
|
69 3 H 1S 0.00000 -0.14872 0.00000 0.00000 0.00000
|
||
|
70 2S 0.00000 0.80569 0.00000 0.00000 0.00000
|
||
|
71 3S 0.00000 0.04814 0.00000 0.00000 0.00000
|
||
|
72 4PX 0.03344 0.00000 -0.06696 -0.06455 0.00893
|
||
|
73 4PY 0.00000 0.01164 0.00000 0.00000 0.00000
|
||
|
74 4PZ 0.00000 0.02227 0.00000 0.00000 0.00000
|
||
|
75 5PX 0.12879 0.00000 0.01801 0.01728 0.01792
|
||
|
76 5PY 0.00000 -0.35139 0.00000 0.00000 0.00000
|
||
|
77 5PZ 0.00000 -0.19296 0.00000 0.00000 0.00000
|
||
|
78 6D 0 0.00000 0.01794 0.00000 0.00000 0.00000
|
||
|
79 6D+1 0.12214 0.00000 -0.26589 -0.27292 0.20661
|
||
|
80 6D-1 0.00000 0.00646 0.00000 0.00000 0.00000
|
||
|
81 6D+2 0.00000 -0.01216 0.00000 0.00000 0.00000
|
||
|
82 6D-2 -0.08465 0.00000 0.30593 0.29988 0.05408
|
||
|
83 4 H 1S -0.53553 -0.14872 0.00000 0.00000 0.00958
|
||
|
84 2S 2.76925 0.80569 0.00000 0.00000 -0.14061
|
||
|
85 3S 0.74409 0.04814 0.00000 0.00000 -0.05263
|
||
|
86 4PX -0.05168 -0.01008 0.03348 0.03228 -0.00278
|
||
|
87 4PY -0.04915 -0.00582 -0.05799 -0.05591 -0.00676
|
||
|
88 4PZ 0.05153 0.02227 0.00000 0.00000 -0.06307
|
||
|
89 5PX 0.96751 0.30431 -0.00900 -0.00864 -0.06095
|
||
|
90 5PY 0.48423 0.17570 0.01560 0.01496 -0.04553
|
||
|
91 5PZ -0.43035 -0.19296 0.00000 0.00000 0.03302
|
||
|
92 6D 0 -0.03450 0.01794 0.00000 0.00000 0.36828
|
||
|
93 6D+1 0.07949 -0.00560 0.13295 0.13646 0.16414
|
||
|
94 6D-1 -0.02462 -0.00323 -0.23027 -0.23635 -0.02452
|
||
|
95 6D+2 0.04686 0.00608 0.26494 0.25971 0.10037
|
||
|
96 6D-2 -0.00349 0.01053 -0.15296 -0.14994 0.22793
|
||
|
97 5 H 1S 0.53553 -0.14872 0.00000 0.00000 -0.00958
|
||
|
98 2S -2.76925 0.80569 0.00000 0.00000 0.14061
|
||
|
99 3S -0.74409 0.04814 0.00000 0.00000 0.05263
|
||
|
100 4PX -0.05168 0.01008 0.03348 0.03228 -0.00278
|
||
|
101 4PY 0.04915 -0.00582 0.05799 0.05591 0.00676
|
||
|
102 4PZ -0.05153 0.02227 0.00000 0.00000 0.06307
|
||
|
103 5PX 0.96751 -0.30431 -0.00900 -0.00864 -0.06095
|
||
|
104 5PY -0.48423 0.17570 -0.01560 -0.01496 0.04553
|
||
|
105 5PZ 0.43035 -0.19296 0.00000 0.00000 -0.03302
|
||
|
106 6D 0 0.03450 0.01794 0.00000 0.00000 -0.36828
|
||
|
107 6D+1 0.07949 0.00560 0.13295 0.13646 0.16414
|
||
|
108 6D-1 0.02462 -0.00323 0.23027 0.23635 0.02452
|
||
|
109 6D+2 -0.04686 0.00608 -0.26494 -0.25971 -0.10037
|
||
|
110 6D-2 -0.00349 -0.01053 -0.15296 -0.14994 0.22793
|
||
|
111 6 H 1S 0.00000 0.14872 0.00000 0.00000 0.00000
|
||
|
112 2S 0.00000 -0.80569 0.00000 0.00000 0.00000
|
||
|
113 3S 0.00000 -0.04814 0.00000 0.00000 0.00000
|
||
|
114 4PX 0.03344 0.00000 -0.06696 0.06455 0.00893
|
||
|
115 4PY 0.00000 0.01164 0.00000 0.00000 0.00000
|
||
|
116 4PZ 0.00000 0.02227 0.00000 0.00000 0.00000
|
||
|
117 5PX 0.12879 0.00000 0.01801 -0.01728 0.01792
|
||
|
118 5PY 0.00000 -0.35139 0.00000 0.00000 0.00000
|
||
|
119 5PZ 0.00000 -0.19296 0.00000 0.00000 0.00000
|
||
|
120 6D 0 0.00000 -0.01794 0.00000 0.00000 0.00000
|
||
|
121 6D+1 -0.12214 0.00000 0.26589 -0.27292 -0.20661
|
||
|
122 6D-1 0.00000 -0.00646 0.00000 0.00000 0.00000
|
||
|
123 6D+2 0.00000 0.01216 0.00000 0.00000 0.00000
|
||
|
124 6D-2 0.08465 0.00000 -0.30593 0.29988 -0.05408
|
||
|
125 7 H 1S -0.53553 0.14872 0.00000 0.00000 0.00958
|
||
|
126 2S 2.76925 -0.80569 0.00000 0.00000 -0.14061
|
||
|
127 3S 0.74409 -0.04814 0.00000 0.00000 -0.05263
|
||
|
128 4PX -0.05168 0.01008 0.03348 -0.03228 -0.00278
|
||
|
129 4PY 0.04915 -0.00582 0.05799 -0.05591 0.00676
|
||
|
130 4PZ -0.05153 0.02227 0.00000 0.00000 0.06307
|
||
|
131 5PX 0.96751 -0.30431 -0.00900 0.00864 -0.06095
|
||
|
132 5PY -0.48423 0.17570 -0.01560 0.01496 0.04553
|
||
|
133 5PZ 0.43035 -0.19296 0.00000 0.00000 -0.03302
|
||
|
134 6D 0 -0.03450 -0.01794 0.00000 0.00000 0.36828
|
||
|
135 6D+1 -0.07949 -0.00560 -0.13295 0.13646 -0.16414
|
||
|
136 6D-1 -0.02462 0.00323 -0.23027 0.23635 -0.02452
|
||
|
137 6D+2 0.04686 -0.00608 0.26494 -0.25971 0.10037
|
||
|
138 6D-2 0.00349 0.01053 0.15296 -0.14994 -0.22793
|
||
|
139 8 H 1S 0.53553 0.14872 0.00000 0.00000 -0.00958
|
||
|
140 2S -2.76925 -0.80569 0.00000 0.00000 0.14061
|
||
|
141 3S -0.74409 -0.04814 0.00000 0.00000 0.05263
|
||
|
142 4PX -0.05168 -0.01008 0.03348 -0.03228 -0.00278
|
||
|
143 4PY -0.04915 -0.00582 -0.05799 0.05591 -0.00676
|
||
|
144 4PZ 0.05153 0.02227 0.00000 0.00000 -0.06307
|
||
|
145 5PX 0.96751 0.30431 -0.00900 0.00864 -0.06095
|
||
|
146 5PY 0.48423 0.17570 0.01560 -0.01496 -0.04553
|
||
|
147 5PZ -0.43035 -0.19296 0.00000 0.00000 0.03302
|
||
|
148 6D 0 0.03450 -0.01794 0.00000 0.00000 -0.36828
|
||
|
149 6D+1 -0.07949 0.00560 -0.13295 0.13646 -0.16414
|
||
|
150 6D-1 0.02462 0.00323 0.23027 -0.23635 0.02452
|
||
|
151 6D+2 -0.04686 -0.00608 -0.26494 0.25971 -0.10037
|
||
|
152 6D-2 0.00349 -0.01053 0.15296 -0.14994 -0.22793
|
||
|
106 107 108 109 110
|
||
|
(EU)--V (EG)--V (EG)--V (EG)--V (EG)--V
|
||
|
Eigenvalues -- 3.47839 3.51464 3.51464 3.62395 3.62395
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.06176 -0.06922 0.00000
|
||
|
7 6PY 0.04965 -0.06176 0.00000 0.00000 -0.06922
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.35471 -0.37308 0.00000
|
||
|
10 7PY 0.21420 -0.35471 0.00000 0.00000 -0.37308
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.14610 0.15108 0.00000
|
||
|
13 8PY -0.09930 0.14610 0.00000 0.00000 0.15108
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.02860 0.02364 0.00000
|
||
|
16 9PY 0.05635 -0.02860 0.00000 0.00000 0.02364
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.19115 -0.31103 0.00000
|
||
|
20 10D-1 0.12129 0.19115 0.00000 0.00000 -0.31103
|
||
|
21 10D+2 -0.01518 0.08768 0.00000 0.00000 0.10310
|
||
|
22 10D-2 0.00000 0.00000 -0.08768 0.10310 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.02596 0.07842 0.00000
|
||
|
25 11D-1 0.00802 -0.02596 0.00000 0.00000 0.07842
|
||
|
26 11D+2 -0.07382 0.02583 0.00000 0.00000 0.14425
|
||
|
27 11D-2 0.00000 0.00000 -0.02583 0.14425 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.07980 -0.03034 0.00000
|
||
|
30 12F-1 -0.02528 -0.07980 0.00000 0.00000 -0.03034
|
||
|
31 12F+2 -0.04778 0.01910 0.00000 0.00000 -0.05533
|
||
|
32 12F-2 0.00000 0.00000 -0.01910 -0.05533 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 -0.06176 0.06922 0.00000
|
||
|
41 6PY 0.04965 0.06176 0.00000 0.00000 0.06922
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 -0.35471 0.37308 0.00000
|
||
|
44 7PY 0.21420 0.35471 0.00000 0.00000 0.37308
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.14610 -0.15108 0.00000
|
||
|
47 8PY -0.09930 -0.14610 0.00000 0.00000 -0.15108
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 -0.02860 -0.02364 0.00000
|
||
|
50 9PY 0.05635 0.02860 0.00000 0.00000 -0.02364
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 -0.19115 -0.31103 0.00000
|
||
|
54 10D-1 -0.12129 0.19115 0.00000 0.00000 -0.31103
|
||
|
55 10D+2 0.01518 0.08768 0.00000 0.00000 0.10310
|
||
|
56 10D-2 0.00000 0.00000 -0.08768 0.10310 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.02596 0.07842 0.00000
|
||
|
59 11D-1 -0.00802 -0.02596 0.00000 0.00000 0.07842
|
||
|
60 11D+2 0.07382 0.02583 0.00000 0.00000 0.14425
|
||
|
61 11D-2 0.00000 0.00000 -0.02583 0.14425 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 -0.07980 0.03034 0.00000
|
||
|
64 12F-1 -0.02528 0.07980 0.00000 0.00000 0.03034
|
||
|
65 12F+2 -0.04778 -0.01910 0.00000 0.00000 0.05533
|
||
|
66 12F-2 0.00000 0.00000 0.01910 0.05533 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 3 H 1S 0.01106 -0.07686 0.00000 0.00000 -0.13143
|
||
|
70 2S -0.16236 0.21314 0.00000 0.00000 0.40942
|
||
|
71 3S -0.06077 -0.02379 0.00000 0.00000 0.02267
|
||
|
72 4PX 0.00000 0.00000 -0.00539 0.00635 0.00000
|
||
|
73 4PY 0.00668 0.02495 0.00000 0.00000 -0.01773
|
||
|
74 4PZ -0.07283 -0.14039 0.00000 0.00000 -0.04376
|
||
|
75 5PX 0.00000 0.00000 0.02284 0.02457 0.00000
|
||
|
76 5PY 0.08723 -0.08744 0.00000 0.00000 -0.13382
|
||
|
77 5PZ 0.03813 -0.01408 0.00000 0.00000 -0.00843
|
||
|
78 6D 0 0.42525 0.42770 0.00000 0.00000 0.28859
|
||
|
79 6D+1 0.00000 0.00000 0.26039 0.49245 0.00000
|
||
|
80 6D-1 -0.14999 -0.08836 0.00000 0.00000 0.09708
|
||
|
81 6D+2 -0.28588 -0.24277 0.00000 0.00000 0.00816
|
||
|
82 6D-2 0.00000 0.00000 0.04347 -0.09249 0.00000
|
||
|
83 4 H 1S -0.00553 0.03843 -0.06656 0.11382 0.06571
|
||
|
84 2S 0.08118 -0.10657 0.18458 -0.35457 -0.20471
|
||
|
85 3S 0.03039 0.01189 -0.02060 -0.01963 -0.01133
|
||
|
86 4PX 0.00676 0.00847 -0.02006 -0.01171 -0.01043
|
||
|
87 4PY -0.00502 0.01028 -0.00847 -0.01043 0.00033
|
||
|
88 4PZ 0.03641 0.07020 -0.12158 0.03790 0.02188
|
||
|
89 5PX 0.04553 -0.02797 0.07129 -0.09422 -0.06859
|
||
|
90 5PY 0.00837 -0.03899 0.02797 -0.06859 -0.01503
|
||
|
91 5PZ -0.01906 0.00704 -0.01219 0.00730 0.00422
|
||
|
92 6D 0 -0.21262 -0.21385 0.37040 -0.24993 -0.14430
|
||
|
93 6D+1 0.02452 0.07449 0.13136 0.19592 -0.17120
|
||
|
94 6D-1 -0.19245 -0.21738 -0.07449 -0.17120 0.39361
|
||
|
95 6D+2 -0.11203 -0.09330 0.08630 0.04358 -0.06733
|
||
|
96 6D-2 -0.10037 -0.08630 0.19295 -0.01701 0.04358
|
||
|
97 5 H 1S -0.00553 0.03843 0.06656 -0.11382 0.06571
|
||
|
98 2S 0.08118 -0.10657 -0.18458 0.35457 -0.20471
|
||
|
99 3S 0.03039 0.01189 0.02060 0.01963 -0.01133
|
||
|
100 4PX -0.00676 -0.00847 -0.02006 -0.01171 0.01043
|
||
|
101 4PY -0.00502 0.01028 0.00847 0.01043 0.00033
|
||
|
102 4PZ 0.03641 0.07020 0.12158 -0.03790 0.02188
|
||
|
103 5PX -0.04553 0.02797 0.07129 -0.09422 0.06859
|
||
|
104 5PY 0.00837 -0.03899 -0.02797 0.06859 -0.01503
|
||
|
105 5PZ -0.01906 0.00704 0.01219 -0.00730 0.00422
|
||
|
106 6D 0 -0.21262 -0.21385 -0.37040 0.24993 -0.14430
|
||
|
107 6D+1 -0.02452 -0.07449 0.13136 0.19592 0.17120
|
||
|
108 6D-1 -0.19245 -0.21738 0.07449 0.17120 0.39361
|
||
|
109 6D+2 -0.11203 -0.09330 -0.08630 -0.04358 -0.06733
|
||
|
110 6D-2 0.10037 0.08630 0.19295 -0.01701 -0.04358
|
||
|
111 6 H 1S -0.01106 -0.07686 0.00000 0.00000 -0.13143
|
||
|
112 2S 0.16236 0.21314 0.00000 0.00000 0.40942
|
||
|
113 3S 0.06077 -0.02379 0.00000 0.00000 0.02267
|
||
|
114 4PX 0.00000 0.00000 0.00539 -0.00635 0.00000
|
||
|
115 4PY 0.00668 -0.02495 0.00000 0.00000 0.01773
|
||
|
116 4PZ -0.07283 0.14039 0.00000 0.00000 0.04376
|
||
|
117 5PX 0.00000 0.00000 -0.02284 -0.02457 0.00000
|
||
|
118 5PY 0.08723 0.08744 0.00000 0.00000 0.13382
|
||
|
119 5PZ 0.03813 0.01408 0.00000 0.00000 0.00843
|
||
|
120 6D 0 -0.42525 0.42770 0.00000 0.00000 0.28859
|
||
|
121 6D+1 0.00000 0.00000 0.26039 0.49245 0.00000
|
||
|
122 6D-1 0.14999 -0.08836 0.00000 0.00000 0.09708
|
||
|
123 6D+2 0.28588 -0.24277 0.00000 0.00000 0.00816
|
||
|
124 6D-2 0.00000 0.00000 0.04347 -0.09249 0.00000
|
||
|
125 7 H 1S 0.00553 0.03843 0.06656 -0.11382 0.06571
|
||
|
126 2S -0.08118 -0.10657 -0.18458 0.35457 -0.20471
|
||
|
127 3S -0.03039 0.01189 0.02060 0.01963 -0.01133
|
||
|
128 4PX -0.00676 0.00847 0.02006 0.01171 -0.01043
|
||
|
129 4PY -0.00502 -0.01028 -0.00847 -0.01043 -0.00033
|
||
|
130 4PZ 0.03641 -0.07020 -0.12158 0.03790 -0.02188
|
||
|
131 5PX -0.04553 -0.02797 -0.07129 0.09422 -0.06859
|
||
|
132 5PY 0.00837 0.03899 0.02797 -0.06859 0.01503
|
||
|
133 5PZ -0.01906 -0.00704 -0.01219 0.00730 -0.00422
|
||
|
134 6D 0 0.21262 -0.21385 -0.37040 0.24993 -0.14430
|
||
|
135 6D+1 0.02452 -0.07449 0.13136 0.19592 0.17120
|
||
|
136 6D-1 0.19245 -0.21738 0.07449 0.17120 0.39361
|
||
|
137 6D+2 0.11203 -0.09330 -0.08630 -0.04358 -0.06733
|
||
|
138 6D-2 -0.10037 0.08630 0.19295 -0.01701 -0.04358
|
||
|
139 8 H 1S 0.00553 0.03843 -0.06656 0.11382 0.06571
|
||
|
140 2S -0.08118 -0.10657 0.18458 -0.35457 -0.20471
|
||
|
141 3S -0.03039 0.01189 -0.02060 -0.01963 -0.01133
|
||
|
142 4PX 0.00676 -0.00847 0.02006 0.01171 0.01043
|
||
|
143 4PY -0.00502 -0.01028 0.00847 0.01043 -0.00033
|
||
|
144 4PZ 0.03641 -0.07020 0.12158 -0.03790 -0.02188
|
||
|
145 5PX 0.04553 0.02797 -0.07129 0.09422 0.06859
|
||
|
146 5PY 0.00837 0.03899 -0.02797 0.06859 0.01503
|
||
|
147 5PZ -0.01906 -0.00704 0.01219 -0.00730 -0.00422
|
||
|
148 6D 0 0.21262 -0.21385 0.37040 -0.24993 -0.14430
|
||
|
149 6D+1 -0.02452 0.07449 0.13136 0.19592 -0.17120
|
||
|
150 6D-1 0.19245 -0.21738 -0.07449 -0.17120 0.39361
|
||
|
151 6D+2 0.11203 -0.09330 0.08630 0.04358 -0.06733
|
||
|
152 6D-2 0.10037 -0.08630 0.19295 -0.01701 0.04358
|
||
|
111 112 113 114 115
|
||
|
(EU)--V (EU)--V (A2U)--V (A1G)--V (EG)--V
|
||
|
Eigenvalues -- 3.66934 3.66934 3.67979 3.70384 3.85996
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.00182 0.00684 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.06415 0.28350 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.15459 0.68329 0.00000
|
||
|
4 4S 0.00000 0.00000 0.11219 -0.40178 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.17393 -0.12612 0.00000
|
||
|
6 6PX 0.00000 0.09147 0.00000 0.00000 0.00516
|
||
|
7 6PY -0.09147 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.01947 0.07337 0.00000
|
||
|
9 7PX 0.00000 0.48008 0.00000 0.00000 -0.19600
|
||
|
10 7PY -0.48008 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.07545 0.43918 0.00000
|
||
|
12 8PX 0.00000 -0.18038 0.00000 0.00000 0.03481
|
||
|
13 8PY 0.18038 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.02039 -0.17607 0.00000
|
||
|
15 9PX 0.00000 0.40573 0.00000 0.00000 0.57868
|
||
|
16 9PY -0.40573 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.39958 -0.16766 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.15297 0.03110 0.00000
|
||
|
19 10D+1 0.00000 0.31303 0.00000 0.00000 -0.00454
|
||
|
20 10D-1 -0.31303 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.43903 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.43903 0.00000 0.00000 -0.11029
|
||
|
23 11D 0 0.00000 0.00000 -0.09327 0.03579 0.00000
|
||
|
24 11D+1 0.00000 -0.00756 0.00000 0.00000 -0.08651
|
||
|
25 11D-1 0.00756 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.14793 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.14793 0.00000 0.00000 -0.10647
|
||
|
28 12F 0 0.00000 0.00000 -0.06380 0.00586 0.00000
|
||
|
29 12F+1 0.00000 0.05334 0.00000 0.00000 0.16112
|
||
|
30 12F-1 -0.05334 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 -0.02140 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.02140 0.00000 0.00000 -0.15472
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.09180 -0.21388 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00000 0.00182 0.00684 0.00000
|
||
|
36 2S 0.00000 0.00000 0.06415 0.28350 0.00000
|
||
|
37 3S 0.00000 0.00000 0.15459 0.68329 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.11219 -0.40178 0.00000
|
||
|
39 5S 0.00000 0.00000 0.17393 -0.12612 0.00000
|
||
|
40 6PX 0.00000 0.09147 0.00000 0.00000 -0.00516
|
||
|
41 6PY -0.09147 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.01947 -0.07337 0.00000
|
||
|
43 7PX 0.00000 0.48008 0.00000 0.00000 0.19600
|
||
|
44 7PY -0.48008 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 -0.07545 -0.43918 0.00000
|
||
|
46 8PX 0.00000 -0.18038 0.00000 0.00000 -0.03481
|
||
|
47 8PY 0.18038 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 -0.02039 0.17607 0.00000
|
||
|
49 9PX 0.00000 0.40573 0.00000 0.00000 -0.57868
|
||
|
50 9PY -0.40573 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.39958 0.16766 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.15297 0.03110 0.00000
|
||
|
53 10D+1 0.00000 -0.31303 0.00000 0.00000 -0.00454
|
||
|
54 10D-1 0.31303 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 -0.43903 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.43903 0.00000 0.00000 -0.11029
|
||
|
57 11D 0 0.00000 0.00000 0.09327 0.03579 0.00000
|
||
|
58 11D+1 0.00000 0.00756 0.00000 0.00000 -0.08651
|
||
|
59 11D-1 -0.00756 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 -0.14793 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.14793 0.00000 0.00000 -0.10647
|
||
|
62 12F 0 0.00000 0.00000 -0.06380 -0.00586 0.00000
|
||
|
63 12F+1 0.00000 0.05334 0.00000 0.00000 -0.16112
|
||
|
64 12F-1 -0.05334 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 -0.02140 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.02140 0.00000 0.00000 0.15472
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.09180 0.21388 0.00000
|
||
|
69 3 H 1S -0.15237 0.00000 -0.01921 0.01848 0.00000
|
||
|
70 2S 0.63144 0.00000 0.05976 -0.24582 0.00000
|
||
|
71 3S 0.33869 0.00000 -0.10928 0.03807 0.00000
|
||
|
72 4PX 0.00000 0.14827 0.00000 0.00000 0.42125
|
||
|
73 4PY 0.01998 0.00000 -0.07416 0.02764 0.00000
|
||
|
74 4PZ -0.00180 0.00000 0.12850 -0.12077 0.00000
|
||
|
75 5PX 0.00000 -0.03590 0.00000 0.00000 -0.13257
|
||
|
76 5PY -0.21714 0.00000 0.01822 0.11810 0.00000
|
||
|
77 5PZ -0.07124 0.00000 -0.05635 0.09885 0.00000
|
||
|
78 6D 0 0.20493 0.00000 0.12755 -0.17174 0.00000
|
||
|
79 6D+1 0.00000 -0.52792 0.00000 0.00000 -0.09976
|
||
|
80 6D-1 -0.05628 0.00000 -0.27043 0.27456 0.00000
|
||
|
81 6D+2 -0.06275 0.00000 -0.27246 0.24657 0.00000
|
||
|
82 6D-2 0.00000 -0.05405 0.00000 0.00000 -0.44702
|
||
|
83 4 H 1S 0.07618 -0.13195 -0.01921 0.01848 0.06486
|
||
|
84 2S -0.31572 0.54684 0.05976 -0.24582 -0.06634
|
||
|
85 3S -0.16935 0.29332 -0.10928 0.03807 0.35053
|
||
|
86 4PX 0.07286 0.02208 0.06423 -0.02394 -0.02521
|
||
|
87 4PY -0.10621 -0.07286 0.03708 -0.01382 -0.25776
|
||
|
88 4PZ 0.00090 -0.00156 0.12850 -0.12077 0.06143
|
||
|
89 5PX -0.10957 0.15388 -0.01578 -0.10228 0.05359
|
||
|
90 5PY -0.02736 0.10957 -0.00911 -0.05905 0.10748
|
||
|
91 5PZ 0.03562 -0.06169 -0.05635 0.09885 0.02047
|
||
|
92 6D 0 -0.10246 0.17747 0.12755 -0.17174 0.03585
|
||
|
93 6D+1 -0.25297 -0.08977 0.23420 -0.23778 0.07288
|
||
|
94 6D-1 0.38187 0.25297 0.13521 -0.13728 0.09968
|
||
|
95 6D+2 0.02485 0.05058 0.13623 -0.12328 0.22612
|
||
|
96 6D-2 -0.05058 0.03355 0.23596 -0.21353 -0.05537
|
||
|
97 5 H 1S 0.07618 0.13195 -0.01921 0.01848 -0.06486
|
||
|
98 2S -0.31572 -0.54684 0.05976 -0.24582 0.06634
|
||
|
99 3S -0.16935 -0.29332 -0.10928 0.03807 -0.35053
|
||
|
100 4PX -0.07286 0.02208 -0.06423 0.02394 -0.02521
|
||
|
101 4PY -0.10621 0.07286 0.03708 -0.01382 0.25776
|
||
|
102 4PZ 0.00090 0.00156 0.12850 -0.12077 -0.06143
|
||
|
103 5PX 0.10957 0.15388 0.01578 0.10228 0.05359
|
||
|
104 5PY -0.02736 -0.10957 -0.00911 -0.05905 -0.10748
|
||
|
105 5PZ 0.03562 0.06169 -0.05635 0.09885 -0.02047
|
||
|
106 6D 0 -0.10246 -0.17747 0.12755 -0.17174 -0.03585
|
||
|
107 6D+1 0.25297 -0.08977 -0.23420 0.23778 0.07288
|
||
|
108 6D-1 0.38187 -0.25297 0.13521 -0.13728 -0.09968
|
||
|
109 6D+2 0.02485 -0.05058 0.13623 -0.12328 -0.22612
|
||
|
110 6D-2 0.05058 0.03355 -0.23596 0.21353 -0.05537
|
||
|
111 6 H 1S 0.15237 0.00000 0.01921 0.01848 0.00000
|
||
|
112 2S -0.63144 0.00000 -0.05976 -0.24582 0.00000
|
||
|
113 3S -0.33869 0.00000 0.10928 0.03807 0.00000
|
||
|
114 4PX 0.00000 0.14827 0.00000 0.00000 -0.42125
|
||
|
115 4PY 0.01998 0.00000 -0.07416 -0.02764 0.00000
|
||
|
116 4PZ -0.00180 0.00000 0.12850 0.12077 0.00000
|
||
|
117 5PX 0.00000 -0.03590 0.00000 0.00000 0.13257
|
||
|
118 5PY -0.21714 0.00000 0.01822 -0.11810 0.00000
|
||
|
119 5PZ -0.07124 0.00000 -0.05635 -0.09885 0.00000
|
||
|
120 6D 0 -0.20493 0.00000 -0.12755 -0.17174 0.00000
|
||
|
121 6D+1 0.00000 0.52792 0.00000 0.00000 -0.09976
|
||
|
122 6D-1 0.05628 0.00000 0.27043 0.27456 0.00000
|
||
|
123 6D+2 0.06275 0.00000 0.27246 0.24657 0.00000
|
||
|
124 6D-2 0.00000 0.05405 0.00000 0.00000 -0.44702
|
||
|
125 7 H 1S -0.07618 -0.13195 0.01921 0.01848 -0.06486
|
||
|
126 2S 0.31572 0.54684 -0.05976 -0.24582 0.06634
|
||
|
127 3S 0.16935 0.29332 0.10928 0.03807 -0.35053
|
||
|
128 4PX -0.07286 0.02208 -0.06423 -0.02394 0.02521
|
||
|
129 4PY -0.10621 0.07286 0.03708 0.01382 -0.25776
|
||
|
130 4PZ 0.00090 0.00156 0.12850 0.12077 0.06143
|
||
|
131 5PX 0.10957 0.15388 0.01578 -0.10228 -0.05359
|
||
|
132 5PY -0.02736 -0.10957 -0.00911 0.05905 0.10748
|
||
|
133 5PZ 0.03562 0.06169 -0.05635 -0.09885 0.02047
|
||
|
134 6D 0 0.10246 0.17747 -0.12755 -0.17174 -0.03585
|
||
|
135 6D+1 -0.25297 0.08977 0.23420 0.23778 0.07288
|
||
|
136 6D-1 -0.38187 0.25297 -0.13521 -0.13728 -0.09968
|
||
|
137 6D+2 -0.02485 0.05058 -0.13623 -0.12328 -0.22612
|
||
|
138 6D-2 -0.05058 -0.03355 0.23596 0.21353 -0.05537
|
||
|
139 8 H 1S -0.07618 0.13195 0.01921 0.01848 0.06486
|
||
|
140 2S 0.31572 -0.54684 -0.05976 -0.24582 -0.06634
|
||
|
141 3S 0.16935 -0.29332 0.10928 0.03807 0.35053
|
||
|
142 4PX 0.07286 0.02208 0.06423 0.02394 0.02521
|
||
|
143 4PY -0.10621 -0.07286 0.03708 0.01382 0.25776
|
||
|
144 4PZ 0.00090 -0.00156 0.12850 0.12077 -0.06143
|
||
|
145 5PX -0.10957 0.15388 -0.01578 0.10228 -0.05359
|
||
|
146 5PY -0.02736 0.10957 -0.00911 0.05905 -0.10748
|
||
|
147 5PZ 0.03562 -0.06169 -0.05635 -0.09885 -0.02047
|
||
|
148 6D 0 0.10246 -0.17747 -0.12755 -0.17174 0.03585
|
||
|
149 6D+1 0.25297 0.08977 -0.23420 -0.23778 0.07288
|
||
|
150 6D-1 -0.38187 -0.25297 -0.13521 -0.13728 0.09968
|
||
|
151 6D+2 -0.02485 -0.05058 -0.13623 -0.12328 0.22612
|
||
|
152 6D-2 0.05058 -0.03355 -0.23596 -0.21353 -0.05537
|
||
|
116 117 118 119 120
|
||
|
(EG)--V (A1G)--V (A2U)--V (A1G)--V (EU)--V
|
||
|
Eigenvalues -- 3.85996 3.86226 3.87806 3.89587 3.90994
|
||
|
1 1 Si 1S 0.00000 0.00777 -0.00153 0.01246 0.00000
|
||
|
2 2S 0.00000 0.74073 0.59930 0.98005 0.00000
|
||
|
3 3S 0.00000 1.55818 1.04555 2.07061 0.00000
|
||
|
4 4S 0.00000 -0.99037 -0.91579 -1.40874 0.00000
|
||
|
5 5S 0.00000 0.32755 -0.04817 -0.16800 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00516 0.00000 0.00000 0.00000 -0.05164
|
||
|
8 6PZ 0.00000 0.11232 -0.01915 0.13903 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY -0.19600 0.00000 0.00000 0.00000 -0.48395
|
||
|
11 7PZ 0.00000 0.01196 -0.26205 0.59547 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.03481 0.00000 0.00000 0.00000 0.14953
|
||
|
14 8PZ 0.00000 -0.20754 0.09633 -0.32311 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.57868 0.00000 0.00000 0.00000 -0.00313
|
||
|
17 9PZ 0.00000 0.43294 0.29826 0.03280 0.00000
|
||
|
18 10D 0 0.00000 -0.47493 0.03378 -0.35871 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.00454 0.00000 0.00000 0.00000 -0.07950
|
||
|
21 10D+2 -0.11029 0.00000 0.00000 0.00000 0.33652
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.03946 -0.01173 0.05383 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.08651 0.00000 0.00000 0.00000 -0.22277
|
||
|
26 11D+2 -0.10647 0.00000 0.00000 0.00000 -0.13113
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.12143 0.06496 -0.19661 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.16112 0.00000 0.00000 0.00000 -0.04232
|
||
|
31 12F+2 -0.15472 0.00000 0.00000 0.00000 -0.07354
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 -0.26559 -0.15089 -0.08257 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00777 0.00153 0.01246 0.00000
|
||
|
36 2S 0.00000 0.74073 -0.59930 0.98005 0.00000
|
||
|
37 3S 0.00000 1.55818 -1.04555 2.07061 0.00000
|
||
|
38 4S 0.00000 -0.99037 0.91579 -1.40874 0.00000
|
||
|
39 5S 0.00000 0.32755 0.04817 -0.16800 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY -0.00516 0.00000 0.00000 0.00000 -0.05164
|
||
|
42 6PZ 0.00000 -0.11232 -0.01915 -0.13903 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.19600 0.00000 0.00000 0.00000 -0.48395
|
||
|
45 7PZ 0.00000 -0.01196 -0.26205 -0.59547 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY -0.03481 0.00000 0.00000 0.00000 0.14953
|
||
|
48 8PZ 0.00000 0.20754 0.09633 0.32311 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY -0.57868 0.00000 0.00000 0.00000 -0.00313
|
||
|
51 9PZ 0.00000 -0.43294 0.29826 -0.03280 0.00000
|
||
|
52 10D 0 0.00000 -0.47493 -0.03378 -0.35871 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 -0.00454 0.00000 0.00000 0.00000 0.07950
|
||
|
55 10D+2 -0.11029 0.00000 0.00000 0.00000 -0.33652
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.03946 0.01173 0.05383 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 -0.08651 0.00000 0.00000 0.00000 0.22277
|
||
|
60 11D+2 -0.10647 0.00000 0.00000 0.00000 0.13113
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.12143 0.06496 0.19661 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 -0.16112 0.00000 0.00000 0.00000 -0.04232
|
||
|
65 12F+2 0.15472 0.00000 0.00000 0.00000 -0.07354
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.26559 -0.15089 0.08257 0.00000
|
||
|
69 3 H 1S -0.07489 -0.00881 -0.05301 0.09602 -0.17325
|
||
|
70 2S 0.07660 -0.31993 -0.03148 -0.58816 0.53862
|
||
|
71 3S -0.40475 -0.24686 -0.17563 -0.01759 -0.06234
|
||
|
72 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 4PY -0.17403 -0.30116 -0.28210 -0.01153 -0.24672
|
||
|
74 4PZ -0.07094 0.05552 0.11518 -0.21604 0.13661
|
||
|
75 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 5PY 0.11565 0.29586 0.20299 0.26293 -0.00133
|
||
|
77 5PZ -0.02363 0.10227 -0.00052 0.18260 -0.11348
|
||
|
78 6D 0 -0.04140 -0.27477 -0.32355 0.19421 -0.06677
|
||
|
79 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 6D-1 0.13043 -0.03695 0.01236 0.18611 -0.14150
|
||
|
81 6D+2 0.07518 -0.15644 -0.07711 -0.20691 -0.06705
|
||
|
82 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 4 H 1S 0.03745 -0.00881 -0.05301 0.09602 0.08663
|
||
|
84 2S -0.03830 -0.31993 -0.03148 -0.58816 -0.26931
|
||
|
85 3S 0.20238 -0.24686 -0.17563 -0.01759 0.03117
|
||
|
86 4PX -0.25776 0.26081 0.24430 0.00999 -0.24844
|
||
|
87 4PY 0.27243 0.15058 0.14105 0.00577 0.18360
|
||
|
88 4PZ 0.03547 0.05552 0.11518 -0.21604 -0.06831
|
||
|
89 5PX 0.10748 -0.25622 -0.17579 -0.22771 0.06328
|
||
|
90 5PY -0.07052 -0.14793 -0.10149 -0.13147 -0.11094
|
||
|
91 5PZ 0.01182 0.10227 -0.00052 0.18260 0.05674
|
||
|
92 6D 0 0.02070 -0.27477 -0.32355 0.19421 0.03339
|
||
|
93 6D+1 0.09968 0.03200 -0.01070 -0.16117 -0.10313
|
||
|
94 6D-1 -0.04221 0.01848 -0.00618 -0.09305 0.03713
|
||
|
95 6D+2 -0.31647 0.07822 0.03855 0.10345 -0.35550
|
||
|
96 6D-2 0.22612 0.13548 0.06678 0.17919 0.16654
|
||
|
97 5 H 1S 0.03745 -0.00881 -0.05301 0.09602 0.08663
|
||
|
98 2S -0.03830 -0.31993 -0.03148 -0.58816 -0.26931
|
||
|
99 3S 0.20238 -0.24686 -0.17563 -0.01759 0.03117
|
||
|
100 4PX 0.25776 -0.26081 -0.24430 -0.00999 0.24844
|
||
|
101 4PY 0.27243 0.15058 0.14105 0.00577 0.18360
|
||
|
102 4PZ 0.03547 0.05552 0.11518 -0.21604 -0.06831
|
||
|
103 5PX -0.10748 0.25622 0.17579 0.22771 -0.06328
|
||
|
104 5PY -0.07052 -0.14793 -0.10149 -0.13147 -0.11094
|
||
|
105 5PZ 0.01182 0.10227 -0.00052 0.18260 0.05674
|
||
|
106 6D 0 0.02070 -0.27477 -0.32355 0.19421 0.03339
|
||
|
107 6D+1 -0.09968 -0.03200 0.01070 0.16117 0.10313
|
||
|
108 6D-1 -0.04221 0.01848 -0.00618 -0.09305 0.03713
|
||
|
109 6D+2 -0.31647 0.07822 0.03855 0.10345 -0.35550
|
||
|
110 6D-2 -0.22612 -0.13548 -0.06678 -0.17919 -0.16654
|
||
|
111 6 H 1S -0.07489 -0.00881 0.05301 0.09602 0.17325
|
||
|
112 2S 0.07660 -0.31993 0.03148 -0.58816 -0.53862
|
||
|
113 3S -0.40475 -0.24686 0.17563 -0.01759 0.06234
|
||
|
114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 4PY 0.17403 0.30116 -0.28210 0.01153 -0.24672
|
||
|
116 4PZ 0.07094 -0.05552 0.11518 0.21604 0.13661
|
||
|
117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
118 5PY -0.11565 -0.29586 0.20299 -0.26293 -0.00133
|
||
|
119 5PZ 0.02363 -0.10227 -0.00052 -0.18260 -0.11348
|
||
|
120 6D 0 -0.04140 -0.27477 0.32355 0.19421 0.06677
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
122 6D-1 0.13043 -0.03695 -0.01236 0.18611 0.14150
|
||
|
123 6D+2 0.07518 -0.15644 0.07711 -0.20691 0.06705
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
125 7 H 1S 0.03745 -0.00881 0.05301 0.09602 -0.08663
|
||
|
126 2S -0.03830 -0.31993 0.03148 -0.58816 0.26931
|
||
|
127 3S 0.20238 -0.24686 0.17563 -0.01759 -0.03117
|
||
|
128 4PX -0.25776 0.26081 -0.24430 0.00999 0.24844
|
||
|
129 4PY -0.27243 -0.15058 0.14105 -0.00577 0.18360
|
||
|
130 4PZ -0.03547 -0.05552 0.11518 0.21604 -0.06831
|
||
|
131 5PX 0.10748 -0.25622 0.17579 -0.22771 -0.06328
|
||
|
132 5PY 0.07052 0.14793 -0.10149 0.13147 -0.11094
|
||
|
133 5PZ -0.01182 -0.10227 -0.00052 -0.18260 0.05674
|
||
|
134 6D 0 0.02070 -0.27477 0.32355 0.19421 -0.03339
|
||
|
135 6D+1 -0.09968 -0.03200 -0.01070 0.16117 -0.10313
|
||
|
136 6D-1 -0.04221 0.01848 0.00618 -0.09305 -0.03713
|
||
|
137 6D+2 -0.31647 0.07822 -0.03855 0.10345 0.35550
|
||
|
138 6D-2 -0.22612 -0.13548 0.06678 -0.17919 0.16654
|
||
|
139 8 H 1S 0.03745 -0.00881 0.05301 0.09602 -0.08663
|
||
|
140 2S -0.03830 -0.31993 0.03148 -0.58816 0.26931
|
||
|
141 3S 0.20238 -0.24686 0.17563 -0.01759 -0.03117
|
||
|
142 4PX 0.25776 -0.26081 0.24430 -0.00999 -0.24844
|
||
|
143 4PY -0.27243 -0.15058 0.14105 -0.00577 0.18360
|
||
|
144 4PZ -0.03547 -0.05552 0.11518 0.21604 -0.06831
|
||
|
145 5PX -0.10748 0.25622 -0.17579 0.22771 0.06328
|
||
|
146 5PY 0.07052 0.14793 -0.10149 0.13147 -0.11094
|
||
|
147 5PZ -0.01182 -0.10227 -0.00052 -0.18260 0.05674
|
||
|
148 6D 0 0.02070 -0.27477 0.32355 0.19421 -0.03339
|
||
|
149 6D+1 0.09968 0.03200 0.01070 -0.16117 0.10313
|
||
|
150 6D-1 -0.04221 0.01848 0.00618 -0.09305 -0.03713
|
||
|
151 6D+2 -0.31647 0.07822 -0.03855 0.10345 0.35550
|
||
|
152 6D-2 0.22612 0.13548 -0.06678 0.17919 -0.16654
|
||
|
121 122 123 124 125
|
||
|
(EU)--V (A1U)--V (EU)--V (EU)--V (A2U)--V
|
||
|
Eigenvalues -- 3.90994 3.95165 3.96204 3.96204 3.99115
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.75627
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 1.34197
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.18617
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.12077
|
||
|
6 6PX 0.05164 0.00000 0.09192 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.09192 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00234
|
||
|
9 7PX 0.48395 0.00000 0.75140 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.75140 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.27286
|
||
|
12 8PX -0.14953 0.00000 -0.24349 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.24349 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.03621
|
||
|
15 9PX 0.00313 0.00000 -0.08191 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.08191 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.10917
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.08648
|
||
|
19 10D+1 0.07950 0.00000 0.17267 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.17267 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 -0.25537 0.00000
|
||
|
22 10D-2 -0.33652 0.00000 -0.25537 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.27021
|
||
|
24 11D+1 0.22277 0.00000 -0.08116 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.08116 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.11574 0.00000
|
||
|
27 11D-2 0.13113 0.00000 -0.11574 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.26299
|
||
|
29 12F+1 0.04232 0.00000 -0.27117 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 -0.27117 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.14545 0.00000
|
||
|
32 12F-2 0.07354 0.00000 0.14545 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.36667 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.12817
|
||
|
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.75627
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 -1.34197
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 1.18617
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.12077
|
||
|
40 6PX 0.05164 0.00000 0.09192 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.09192 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00234
|
||
|
43 7PX 0.48395 0.00000 0.75140 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.75140 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.27286
|
||
|
46 8PX -0.14953 0.00000 -0.24349 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 -0.24349 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.03621
|
||
|
49 9PX 0.00313 0.00000 -0.08191 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 -0.08191 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.10917
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.08648
|
||
|
53 10D+1 -0.07950 0.00000 -0.17267 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 -0.17267 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.25537 0.00000
|
||
|
56 10D-2 0.33652 0.00000 0.25537 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 -0.27021
|
||
|
58 11D+1 -0.22277 0.00000 0.08116 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.08116 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.11574 0.00000
|
||
|
61 11D-2 -0.13113 0.00000 0.11574 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 -0.26299
|
||
|
63 12F+1 0.04232 0.00000 -0.27117 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 -0.27117 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.14545 0.00000
|
||
|
66 12F-2 0.07354 0.00000 0.14545 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.36667 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.12817
|
||
|
69 3 H 1S 0.00000 0.00000 0.00000 0.18768 -0.01312
|
||
|
70 2S 0.00000 0.00000 0.00000 -0.67057 -0.05041
|
||
|
71 3S 0.00000 0.00000 0.00000 0.14548 -0.02098
|
||
|
72 4PX -0.32704 0.39303 -0.11987 0.00000 0.00000
|
||
|
73 4PY 0.00000 0.00000 0.00000 0.01596 -0.11880
|
||
|
74 4PZ 0.00000 0.00000 0.00000 0.49475 -0.31547
|
||
|
75 5PX 0.14748 -0.07504 0.01857 0.00000 0.00000
|
||
|
76 5PY 0.00000 0.00000 0.00000 0.12843 0.11049
|
||
|
77 5PZ 0.00000 0.00000 0.00000 -0.05523 0.14474
|
||
|
78 6D 0 0.00000 0.00000 0.00000 -0.16509 0.11515
|
||
|
79 6D+1 -0.09668 -0.24789 0.00012 0.00000 0.00000
|
||
|
80 6D-1 0.00000 0.00000 0.00000 -0.34156 0.18495
|
||
|
81 6D+2 0.00000 0.00000 0.00000 -0.16916 -0.22099
|
||
|
82 6D-2 0.45166 -0.17416 0.16758 0.00000 0.00000
|
||
|
83 4 H 1S -0.15004 0.00000 -0.16253 -0.09384 -0.01312
|
||
|
84 2S 0.46646 0.00000 0.58073 0.33528 -0.05041
|
||
|
85 3S -0.05399 0.00000 -0.12599 -0.07274 -0.02098
|
||
|
86 4PX 0.10328 -0.19652 -0.01800 0.05882 0.10288
|
||
|
87 4PY 0.24844 0.34038 0.05882 -0.08591 0.05940
|
||
|
88 4PZ 0.11831 0.00000 -0.42847 -0.24738 -0.31547
|
||
|
89 5PX 0.03787 0.03752 0.10097 0.04757 -0.09568
|
||
|
90 5PY -0.06328 -0.06498 0.04757 0.04604 -0.05524
|
||
|
91 5PZ -0.09827 0.00000 0.04783 0.02761 0.14474
|
||
|
92 6D 0 -0.05783 0.00000 0.14297 0.08255 0.11515
|
||
|
93 6D+1 0.08196 0.12395 -0.25614 -0.14795 -0.16017
|
||
|
94 6D-1 0.10313 -0.21468 -0.14795 -0.08530 -0.09247
|
||
|
95 6D+2 -0.16654 -0.15082 -0.14581 0.08339 0.11050
|
||
|
96 6D-2 0.16320 0.08708 -0.08498 -0.14581 0.19139
|
||
|
97 5 H 1S 0.15004 0.00000 0.16253 -0.09384 -0.01312
|
||
|
98 2S -0.46646 0.00000 -0.58073 0.33528 -0.05041
|
||
|
99 3S 0.05399 0.00000 0.12599 -0.07274 -0.02098
|
||
|
100 4PX 0.10328 -0.19652 -0.01800 -0.05882 -0.10288
|
||
|
101 4PY -0.24844 -0.34038 -0.05882 -0.08591 0.05940
|
||
|
102 4PZ -0.11831 0.00000 0.42847 -0.24738 -0.31547
|
||
|
103 5PX 0.03787 0.03752 0.10097 -0.04757 0.09568
|
||
|
104 5PY 0.06328 0.06498 -0.04757 0.04604 -0.05524
|
||
|
105 5PZ 0.09827 0.00000 -0.04783 0.02761 0.14474
|
||
|
106 6D 0 0.05783 0.00000 -0.14297 0.08255 0.11515
|
||
|
107 6D+1 0.08196 0.12395 -0.25614 0.14795 0.16017
|
||
|
108 6D-1 -0.10313 0.21468 0.14795 -0.08530 -0.09247
|
||
|
109 6D+2 0.16654 0.15082 0.14581 0.08339 0.11050
|
||
|
110 6D-2 0.16320 0.08708 -0.08498 0.14581 -0.19139
|
||
|
111 6 H 1S 0.00000 0.00000 0.00000 -0.18768 0.01312
|
||
|
112 2S 0.00000 0.00000 0.00000 0.67057 0.05041
|
||
|
113 3S 0.00000 0.00000 0.00000 -0.14548 0.02098
|
||
|
114 4PX -0.32704 0.39303 -0.11987 0.00000 0.00000
|
||
|
115 4PY 0.00000 0.00000 0.00000 0.01596 -0.11880
|
||
|
116 4PZ 0.00000 0.00000 0.00000 0.49475 -0.31547
|
||
|
117 5PX 0.14748 -0.07504 0.01857 0.00000 0.00000
|
||
|
118 5PY 0.00000 0.00000 0.00000 0.12843 0.11049
|
||
|
119 5PZ 0.00000 0.00000 0.00000 -0.05523 0.14474
|
||
|
120 6D 0 0.00000 0.00000 0.00000 0.16509 -0.11515
|
||
|
121 6D+1 0.09668 0.24789 -0.00012 0.00000 0.00000
|
||
|
122 6D-1 0.00000 0.00000 0.00000 0.34156 -0.18495
|
||
|
123 6D+2 0.00000 0.00000 0.00000 0.16916 0.22099
|
||
|
124 6D-2 -0.45166 0.17416 -0.16758 0.00000 0.00000
|
||
|
125 7 H 1S -0.15004 0.00000 -0.16253 0.09384 0.01312
|
||
|
126 2S 0.46646 0.00000 0.58073 -0.33528 0.05041
|
||
|
127 3S -0.05399 0.00000 -0.12599 0.07274 0.02098
|
||
|
128 4PX 0.10328 -0.19652 -0.01800 -0.05882 -0.10288
|
||
|
129 4PY -0.24844 -0.34038 -0.05882 -0.08591 0.05940
|
||
|
130 4PZ -0.11831 0.00000 0.42847 -0.24738 -0.31547
|
||
|
131 5PX 0.03787 0.03752 0.10097 -0.04757 0.09568
|
||
|
132 5PY 0.06328 0.06498 -0.04757 0.04604 -0.05524
|
||
|
133 5PZ 0.09827 0.00000 -0.04783 0.02761 0.14474
|
||
|
134 6D 0 -0.05783 0.00000 0.14297 -0.08255 -0.11515
|
||
|
135 6D+1 -0.08196 -0.12395 0.25614 -0.14795 -0.16017
|
||
|
136 6D-1 0.10313 -0.21468 -0.14795 0.08530 0.09247
|
||
|
137 6D+2 -0.16654 -0.15082 -0.14581 -0.08339 -0.11050
|
||
|
138 6D-2 -0.16320 -0.08708 0.08498 -0.14581 0.19139
|
||
|
139 8 H 1S 0.15004 0.00000 0.16253 0.09384 0.01312
|
||
|
140 2S -0.46646 0.00000 -0.58073 -0.33528 0.05041
|
||
|
141 3S 0.05399 0.00000 0.12599 0.07274 0.02098
|
||
|
142 4PX 0.10328 -0.19652 -0.01800 0.05882 0.10288
|
||
|
143 4PY 0.24844 0.34038 0.05882 -0.08591 0.05940
|
||
|
144 4PZ 0.11831 0.00000 -0.42847 -0.24738 -0.31547
|
||
|
145 5PX 0.03787 0.03752 0.10097 0.04757 -0.09568
|
||
|
146 5PY -0.06328 -0.06498 0.04757 0.04604 -0.05524
|
||
|
147 5PZ -0.09827 0.00000 0.04783 0.02761 0.14474
|
||
|
148 6D 0 0.05783 0.00000 -0.14297 -0.08255 -0.11515
|
||
|
149 6D+1 -0.08196 -0.12395 0.25614 0.14795 0.16017
|
||
|
150 6D-1 -0.10313 0.21468 0.14795 0.08530 0.09247
|
||
|
151 6D+2 0.16654 0.15082 0.14581 -0.08339 -0.11050
|
||
|
152 6D-2 -0.16320 -0.08708 0.08498 0.14581 -0.19139
|
||
|
126 127 128 129 130
|
||
|
(A2G)--V (EG)--V (EG)--V (A1U)--V (EU)--V
|
||
|
Eigenvalues -- 4.00682 4.02389 4.02389 4.15930 4.19453
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.04921 0.00000 0.00814
|
||
|
7 6PY 0.00000 0.04921 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.19649 0.00000 0.32660
|
||
|
10 7PY 0.00000 0.19649 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 -0.11717 0.00000 -0.07145
|
||
|
13 8PY 0.00000 -0.11717 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.28821 0.00000 0.01301
|
||
|
16 9PY 0.00000 0.28821 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.33566 0.00000 -0.04700
|
||
|
20 10D-1 0.00000 -0.33566 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.12742 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.12742 0.00000 0.05792
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.23432 0.00000 -0.00708
|
||
|
25 11D-1 0.00000 0.23432 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.09487 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.09487 0.00000 -0.12617
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.53328 0.00000 -0.20292
|
||
|
30 12F-1 0.00000 0.53328 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 -0.10061 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 -0.10061 0.00000 0.05322
|
||
|
33 12F+3 0.23636 0.00000 0.00000 0.47996 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 -0.04921 0.00000 0.00814
|
||
|
41 6PY 0.00000 -0.04921 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 -0.19649 0.00000 0.32660
|
||
|
44 7PY 0.00000 -0.19649 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.11717 0.00000 -0.07145
|
||
|
47 8PY 0.00000 0.11717 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 -0.28821 0.00000 0.01301
|
||
|
50 9PY 0.00000 -0.28821 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 -0.33566 0.00000 0.04700
|
||
|
54 10D-1 0.00000 -0.33566 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 -0.12742 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 -0.12742 0.00000 -0.05792
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.23432 0.00000 0.00708
|
||
|
59 11D-1 0.00000 0.23432 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.09487 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.09487 0.00000 0.12617
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 -0.53328 0.00000 -0.20292
|
||
|
64 12F-1 0.00000 -0.53328 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.10061 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.10061 0.00000 0.05322
|
||
|
67 12F+3 -0.23636 0.00000 0.00000 0.47996 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 3 H 1S 0.00000 0.06138 0.00000 0.00000 0.00000
|
||
|
70 2S 0.00000 -0.12080 0.00000 0.00000 0.00000
|
||
|
71 3S 0.00000 -0.08133 0.00000 0.00000 0.00000
|
||
|
72 4PX 0.48817 0.00000 -0.04605 -0.34742 0.41827
|
||
|
73 4PY 0.00000 0.16979 0.00000 0.00000 0.00000
|
||
|
74 4PZ 0.00000 -0.29424 0.00000 0.00000 0.00000
|
||
|
75 5PX -0.19472 0.00000 0.06697 0.42996 -0.34284
|
||
|
76 5PY 0.00000 0.00783 0.00000 0.00000 0.00000
|
||
|
77 5PZ 0.00000 0.02985 0.00000 0.00000 0.00000
|
||
|
78 6D 0 0.00000 0.12699 0.00000 0.00000 0.00000
|
||
|
79 6D+1 -0.14486 0.00000 -0.12645 -0.25337 0.09054
|
||
|
80 6D-1 0.00000 0.46476 0.00000 0.00000 0.00000
|
||
|
81 6D+2 0.00000 0.27831 0.00000 0.00000 0.00000
|
||
|
82 6D-2 -0.06950 0.00000 0.12404 -0.29613 0.08641
|
||
|
83 4 H 1S 0.00000 -0.03069 -0.05316 0.00000 -0.04670
|
||
|
84 2S 0.00000 0.06040 0.10462 0.00000 0.20660
|
||
|
85 3S 0.00000 0.04066 0.07043 0.00000 -0.09830
|
||
|
86 4PX -0.24408 0.09346 0.11583 0.17371 0.46532
|
||
|
87 4PY 0.42277 0.00791 0.09346 -0.30087 0.02717
|
||
|
88 4PZ 0.00000 0.14712 0.25482 0.00000 0.22824
|
||
|
89 5PX 0.09736 -0.02561 0.02261 -0.21498 -0.28152
|
||
|
90 5PY -0.16863 0.05218 -0.02561 0.37236 0.03540
|
||
|
91 5PZ 0.00000 -0.01493 -0.02585 0.00000 -0.29429
|
||
|
92 6D 0 0.00000 -0.06350 -0.10998 0.00000 0.10745
|
||
|
93 6D+1 0.07243 0.25600 0.31696 0.12669 -0.16069
|
||
|
94 6D-1 -0.12545 0.02135 0.25600 -0.21943 -0.14505
|
||
|
95 6D+2 -0.06019 0.16261 0.06680 -0.25645 -0.07628
|
||
|
96 6D-2 0.03475 0.06680 0.23974 0.14806 -0.04572
|
||
|
97 5 H 1S 0.00000 -0.03069 0.05316 0.00000 0.04670
|
||
|
98 2S 0.00000 0.06040 -0.10462 0.00000 -0.20660
|
||
|
99 3S 0.00000 0.04066 -0.07043 0.00000 0.09830
|
||
|
100 4PX -0.24408 -0.09346 0.11583 0.17371 0.46532
|
||
|
101 4PY -0.42277 0.00791 -0.09346 0.30087 -0.02717
|
||
|
102 4PZ 0.00000 0.14712 -0.25482 0.00000 -0.22824
|
||
|
103 5PX 0.09736 0.02561 0.02261 -0.21498 -0.28152
|
||
|
104 5PY 0.16863 0.05218 0.02561 -0.37236 -0.03540
|
||
|
105 5PZ 0.00000 -0.01493 0.02585 0.00000 0.29429
|
||
|
106 6D 0 0.00000 -0.06350 0.10998 0.00000 -0.10745
|
||
|
107 6D+1 0.07243 -0.25600 0.31696 0.12669 -0.16069
|
||
|
108 6D-1 0.12545 0.02135 -0.25600 0.21943 0.14505
|
||
|
109 6D+2 0.06019 0.16261 -0.06680 0.25645 0.07628
|
||
|
110 6D-2 0.03475 -0.06680 0.23974 0.14806 -0.04572
|
||
|
111 6 H 1S 0.00000 0.06138 0.00000 0.00000 0.00000
|
||
|
112 2S 0.00000 -0.12080 0.00000 0.00000 0.00000
|
||
|
113 3S 0.00000 -0.08133 0.00000 0.00000 0.00000
|
||
|
114 4PX -0.48817 0.00000 0.04605 -0.34742 0.41827
|
||
|
115 4PY 0.00000 -0.16979 0.00000 0.00000 0.00000
|
||
|
116 4PZ 0.00000 0.29424 0.00000 0.00000 0.00000
|
||
|
117 5PX 0.19472 0.00000 -0.06697 0.42996 -0.34284
|
||
|
118 5PY 0.00000 -0.00783 0.00000 0.00000 0.00000
|
||
|
119 5PZ 0.00000 -0.02985 0.00000 0.00000 0.00000
|
||
|
120 6D 0 0.00000 0.12699 0.00000 0.00000 0.00000
|
||
|
121 6D+1 -0.14486 0.00000 -0.12645 0.25337 -0.09054
|
||
|
122 6D-1 0.00000 0.46476 0.00000 0.00000 0.00000
|
||
|
123 6D+2 0.00000 0.27831 0.00000 0.00000 0.00000
|
||
|
124 6D-2 -0.06950 0.00000 0.12404 0.29613 -0.08641
|
||
|
125 7 H 1S 0.00000 -0.03069 0.05316 0.00000 -0.04670
|
||
|
126 2S 0.00000 0.06040 -0.10462 0.00000 0.20660
|
||
|
127 3S 0.00000 0.04066 -0.07043 0.00000 -0.09830
|
||
|
128 4PX 0.24408 0.09346 -0.11583 0.17371 0.46532
|
||
|
129 4PY 0.42277 -0.00791 0.09346 0.30087 -0.02717
|
||
|
130 4PZ 0.00000 -0.14712 0.25482 0.00000 -0.22824
|
||
|
131 5PX -0.09736 -0.02561 -0.02261 -0.21498 -0.28152
|
||
|
132 5PY -0.16863 -0.05218 -0.02561 -0.37236 -0.03540
|
||
|
133 5PZ 0.00000 0.01493 -0.02585 0.00000 0.29429
|
||
|
134 6D 0 0.00000 -0.06350 0.10998 0.00000 0.10745
|
||
|
135 6D+1 0.07243 -0.25600 0.31696 -0.12669 0.16069
|
||
|
136 6D-1 0.12545 0.02135 -0.25600 -0.21943 -0.14505
|
||
|
137 6D+2 0.06019 0.16261 -0.06680 -0.25645 -0.07628
|
||
|
138 6D-2 0.03475 -0.06680 0.23974 -0.14806 0.04572
|
||
|
139 8 H 1S 0.00000 -0.03069 -0.05316 0.00000 0.04670
|
||
|
140 2S 0.00000 0.06040 0.10462 0.00000 -0.20660
|
||
|
141 3S 0.00000 0.04066 0.07043 0.00000 0.09830
|
||
|
142 4PX 0.24408 -0.09346 -0.11583 0.17371 0.46532
|
||
|
143 4PY -0.42277 -0.00791 -0.09346 -0.30087 0.02717
|
||
|
144 4PZ 0.00000 -0.14712 -0.25482 0.00000 0.22824
|
||
|
145 5PX -0.09736 0.02561 -0.02261 -0.21498 -0.28152
|
||
|
146 5PY 0.16863 -0.05218 0.02561 0.37236 0.03540
|
||
|
147 5PZ 0.00000 0.01493 0.02585 0.00000 -0.29429
|
||
|
148 6D 0 0.00000 -0.06350 -0.10998 0.00000 -0.10745
|
||
|
149 6D+1 0.07243 0.25600 0.31696 -0.12669 0.16069
|
||
|
150 6D-1 -0.12545 0.02135 0.25600 0.21943 0.14505
|
||
|
151 6D+2 -0.06019 0.16261 0.06680 0.25645 0.07628
|
||
|
152 6D-2 0.03475 0.06680 0.23974 -0.14806 0.04572
|
||
|
131 132 133 134 135
|
||
|
(EU)--V (EG)--V (EG)--V (A2G)--V (A1G)--V
|
||
|
Eigenvalues -- 4.19453 4.20237 4.20237 4.27888 4.30076
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00025
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.22806
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.36287
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.42346
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.28139
|
||
|
6 6PX 0.00000 0.00000 0.04072 0.00000 0.00000
|
||
|
7 6PY 0.00814 0.04072 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.02637
|
||
|
9 7PX 0.00000 0.00000 0.36534 0.00000 0.00000
|
||
|
10 7PY 0.32660 0.36534 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.35580
|
||
|
12 8PX 0.00000 0.00000 -0.13129 0.00000 0.00000
|
||
|
13 8PY -0.07145 -0.13129 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.08619
|
||
|
15 9PX 0.00000 0.00000 0.28725 0.00000 0.00000
|
||
|
16 9PY 0.01301 0.28725 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.06109
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.22822
|
||
|
19 10D+1 0.00000 0.00000 -0.19842 0.00000 0.00000
|
||
|
20 10D-1 -0.04700 -0.19842 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.05792 0.00245 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00245 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.08286
|
||
|
24 11D+1 0.00000 0.00000 0.05651 0.00000 0.00000
|
||
|
25 11D-1 -0.00708 0.05651 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.12617 -0.00019 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.00019 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.13188
|
||
|
29 12F+1 0.00000 0.00000 -0.17681 0.00000 0.00000
|
||
|
30 12F-1 -0.20292 -0.17681 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.05322 0.08993 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.08993 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.69833 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.08216
|
||
|
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00025
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.22806
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.36287
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.42346
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 -0.28139
|
||
|
40 6PX 0.00000 0.00000 -0.04072 0.00000 0.00000
|
||
|
41 6PY 0.00814 -0.04072 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02637
|
||
|
43 7PX 0.00000 0.00000 -0.36534 0.00000 0.00000
|
||
|
44 7PY 0.32660 -0.36534 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.35580
|
||
|
46 8PX 0.00000 0.00000 0.13129 0.00000 0.00000
|
||
|
47 8PY -0.07145 0.13129 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.08619
|
||
|
49 9PX 0.00000 0.00000 -0.28725 0.00000 0.00000
|
||
|
50 9PY 0.01301 -0.28725 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.06109
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.22822
|
||
|
53 10D+1 0.00000 0.00000 -0.19842 0.00000 0.00000
|
||
|
54 10D-1 0.04700 -0.19842 0.00000 0.00000 0.00000
|
||
|
55 10D+2 -0.05792 0.00245 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00245 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.08286
|
||
|
58 11D+1 0.00000 0.00000 0.05651 0.00000 0.00000
|
||
|
59 11D-1 0.00708 0.05651 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.12617 -0.00019 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 -0.00019 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.13188
|
||
|
63 12F+1 0.00000 0.00000 0.17681 0.00000 0.00000
|
||
|
64 12F-1 -0.20292 0.17681 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.05322 -0.08993 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 -0.08993 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 -0.69833 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 -0.08216
|
||
|
69 3 H 1S 0.05392 0.06722 0.00000 0.00000 0.01644
|
||
|
70 2S -0.23856 -0.22316 0.00000 0.00000 -0.07486
|
||
|
71 3S 0.11350 -0.01468 0.00000 0.00000 0.11489
|
||
|
72 4PX 0.00000 0.00000 0.46736 -0.19165 0.00000
|
||
|
73 4PY 0.48101 0.37307 0.00000 0.00000 -0.06524
|
||
|
74 4PZ -0.26354 -0.33839 0.00000 0.00000 0.47628
|
||
|
75 5PX 0.00000 0.00000 -0.40810 0.42752 0.00000
|
||
|
76 5PY -0.26108 -0.22083 0.00000 0.00000 0.10721
|
||
|
77 5PZ 0.33982 0.39682 0.00000 0.00000 -0.46164
|
||
|
78 6D 0 -0.12407 -0.10468 0.00000 0.00000 0.13246
|
||
|
79 6D+1 0.00000 0.00000 0.12424 -0.32554 0.00000
|
||
|
80 6D-1 -0.24443 -0.18462 0.00000 0.00000 0.21783
|
||
|
81 6D+2 -0.08976 -0.11534 0.00000 0.00000 0.01162
|
||
|
82 6D-2 0.00000 0.00000 0.18100 -0.35521 0.00000
|
||
|
83 4 H 1S -0.02696 -0.03361 -0.05821 0.00000 0.01644
|
||
|
84 2S 0.11928 0.11158 0.19326 0.00000 -0.07486
|
||
|
85 3S -0.05675 0.00734 0.01271 0.00000 0.11489
|
||
|
86 4PX 0.02717 -0.04083 0.39664 0.09582 0.05650
|
||
|
87 4PY 0.43395 0.44379 -0.04083 -0.16597 0.03262
|
||
|
88 4PZ 0.13177 0.16920 0.29306 0.00000 0.47628
|
||
|
89 5PX 0.03540 0.08109 -0.26765 -0.21376 -0.09285
|
||
|
90 5PY -0.32240 -0.36129 0.08109 0.37024 -0.05361
|
||
|
91 5PZ -0.16991 -0.19841 -0.34365 0.00000 -0.46164
|
||
|
92 6D 0 0.06203 0.05234 0.09065 0.00000 0.13246
|
||
|
93 6D+1 -0.14505 -0.13374 -0.10741 0.16277 -0.18865
|
||
|
94 6D-1 0.00680 0.04703 -0.13374 -0.28193 -0.10892
|
||
|
95 6D+2 0.04237 0.10691 -0.12832 -0.30762 -0.00581
|
||
|
96 6D-2 -0.07628 -0.12832 -0.04126 0.17761 -0.01006
|
||
|
97 5 H 1S -0.02696 -0.03361 0.05821 0.00000 0.01644
|
||
|
98 2S 0.11928 0.11158 -0.19326 0.00000 -0.07486
|
||
|
99 3S -0.05675 0.00734 -0.01271 0.00000 0.11489
|
||
|
100 4PX -0.02717 0.04083 0.39664 0.09582 -0.05650
|
||
|
101 4PY 0.43395 0.44379 0.04083 0.16597 0.03262
|
||
|
102 4PZ 0.13177 0.16920 -0.29306 0.00000 0.47628
|
||
|
103 5PX -0.03540 -0.08109 -0.26765 -0.21376 0.09285
|
||
|
104 5PY -0.32240 -0.36129 -0.08109 -0.37024 -0.05361
|
||
|
105 5PZ -0.16991 -0.19841 0.34365 0.00000 -0.46164
|
||
|
106 6D 0 0.06203 0.05234 -0.09065 0.00000 0.13246
|
||
|
107 6D+1 0.14505 0.13374 -0.10741 0.16277 0.18865
|
||
|
108 6D-1 0.00680 0.04703 0.13374 0.28193 -0.10892
|
||
|
109 6D+2 0.04237 0.10691 0.12832 0.30762 -0.00581
|
||
|
110 6D-2 0.07628 0.12832 -0.04126 0.17761 0.01006
|
||
|
111 6 H 1S -0.05392 0.06722 0.00000 0.00000 0.01644
|
||
|
112 2S 0.23856 -0.22316 0.00000 0.00000 -0.07486
|
||
|
113 3S -0.11350 -0.01468 0.00000 0.00000 0.11489
|
||
|
114 4PX 0.00000 0.00000 -0.46736 0.19165 0.00000
|
||
|
115 4PY 0.48101 -0.37307 0.00000 0.00000 0.06524
|
||
|
116 4PZ -0.26354 0.33839 0.00000 0.00000 -0.47628
|
||
|
117 5PX 0.00000 0.00000 0.40810 -0.42752 0.00000
|
||
|
118 5PY -0.26108 0.22083 0.00000 0.00000 -0.10721
|
||
|
119 5PZ 0.33982 -0.39682 0.00000 0.00000 0.46164
|
||
|
120 6D 0 0.12407 -0.10468 0.00000 0.00000 0.13246
|
||
|
121 6D+1 0.00000 0.00000 0.12424 -0.32554 0.00000
|
||
|
122 6D-1 0.24443 -0.18462 0.00000 0.00000 0.21783
|
||
|
123 6D+2 0.08976 -0.11534 0.00000 0.00000 0.01162
|
||
|
124 6D-2 0.00000 0.00000 0.18100 -0.35521 0.00000
|
||
|
125 7 H 1S 0.02696 -0.03361 0.05821 0.00000 0.01644
|
||
|
126 2S -0.11928 0.11158 -0.19326 0.00000 -0.07486
|
||
|
127 3S 0.05675 0.00734 -0.01271 0.00000 0.11489
|
||
|
128 4PX -0.02717 -0.04083 -0.39664 -0.09582 0.05650
|
||
|
129 4PY 0.43395 -0.44379 -0.04083 -0.16597 -0.03262
|
||
|
130 4PZ 0.13177 -0.16920 0.29306 0.00000 -0.47628
|
||
|
131 5PX -0.03540 0.08109 0.26765 0.21376 -0.09285
|
||
|
132 5PY -0.32240 0.36129 0.08109 0.37024 0.05361
|
||
|
133 5PZ -0.16991 0.19841 -0.34365 0.00000 0.46164
|
||
|
134 6D 0 -0.06203 0.05234 -0.09065 0.00000 0.13246
|
||
|
135 6D+1 -0.14505 0.13374 -0.10741 0.16277 0.18865
|
||
|
136 6D-1 -0.00680 0.04703 0.13374 0.28193 -0.10892
|
||
|
137 6D+2 -0.04237 0.10691 0.12832 0.30762 -0.00581
|
||
|
138 6D-2 -0.07628 0.12832 -0.04126 0.17761 0.01006
|
||
|
139 8 H 1S 0.02696 -0.03361 -0.05821 0.00000 0.01644
|
||
|
140 2S -0.11928 0.11158 0.19326 0.00000 -0.07486
|
||
|
141 3S 0.05675 0.00734 0.01271 0.00000 0.11489
|
||
|
142 4PX 0.02717 0.04083 -0.39664 -0.09582 -0.05650
|
||
|
143 4PY 0.43395 -0.44379 0.04083 0.16597 -0.03262
|
||
|
144 4PZ 0.13177 -0.16920 -0.29306 0.00000 -0.47628
|
||
|
145 5PX 0.03540 -0.08109 0.26765 0.21376 0.09285
|
||
|
146 5PY -0.32240 0.36129 -0.08109 -0.37024 0.05361
|
||
|
147 5PZ -0.16991 0.19841 0.34365 0.00000 0.46164
|
||
|
148 6D 0 -0.06203 0.05234 0.09065 0.00000 0.13246
|
||
|
149 6D+1 0.14505 -0.13374 -0.10741 0.16277 -0.18865
|
||
|
150 6D-1 -0.00680 0.04703 -0.13374 -0.28193 -0.10892
|
||
|
151 6D+2 -0.04237 0.10691 -0.12832 -0.30762 -0.00581
|
||
|
152 6D-2 0.07628 -0.12832 -0.04126 0.17761 -0.01006
|
||
|
136 137 138 139 140
|
||
|
(EG)--V (EG)--V (A2U)--V (A2U)--V (EU)--V
|
||
|
Eigenvalues -- 4.32455 4.32455 4.33175 4.45809 4.47489
|
||
|
1 1 Si 1S 0.00000 0.00000 0.01212 0.02216 0.00000
|
||
|
2 2S 0.00000 0.00000 0.70999 1.03217 0.00000
|
||
|
3 3S 0.00000 0.00000 1.49111 2.27004 0.00000
|
||
|
4 4S 0.00000 0.00000 -1.13383 -1.69557 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.00137 -1.52773 0.00000
|
||
|
6 6PX 0.00000 -0.03711 0.00000 0.00000 -0.00306
|
||
|
7 6PY -0.03711 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.02830 -0.02161 0.00000
|
||
|
9 7PX 0.00000 0.21872 0.00000 0.00000 0.15653
|
||
|
10 7PY 0.21872 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.07285 -0.21325 0.00000
|
||
|
12 8PX 0.00000 0.01527 0.00000 0.00000 -0.04089
|
||
|
13 8PY 0.01527 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.09349 0.04709 0.00000
|
||
|
15 9PX 0.00000 -0.34122 0.00000 0.00000 -0.23304
|
||
|
16 9PY -0.34122 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.15863 0.07274 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.31015 -0.21757 0.00000
|
||
|
19 10D+1 0.00000 0.51729 0.00000 0.00000 0.23966
|
||
|
20 10D-1 0.51729 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.04977 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.04977 0.00000 0.00000 0.41896
|
||
|
23 11D 0 0.00000 0.00000 0.22178 -0.11935 0.00000
|
||
|
24 11D+1 0.00000 0.18958 0.00000 0.00000 0.26356
|
||
|
25 11D-1 0.18958 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.26784 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.26784 0.00000 0.00000 -0.11912
|
||
|
28 12F 0 0.00000 0.00000 -0.41358 -0.26497 0.00000
|
||
|
29 12F+1 0.00000 -0.04268 0.00000 0.00000 0.27039
|
||
|
30 12F-1 -0.04268 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 -0.25700 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 -0.25700 0.00000 0.00000 -0.36503
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.01786 -0.51685 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00000 -0.01212 -0.02216 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.70999 -1.03217 0.00000
|
||
|
37 3S 0.00000 0.00000 -1.49111 -2.27004 0.00000
|
||
|
38 4S 0.00000 0.00000 1.13383 1.69557 0.00000
|
||
|
39 5S 0.00000 0.00000 1.00137 1.52773 0.00000
|
||
|
40 6PX 0.00000 0.03711 0.00000 0.00000 -0.00306
|
||
|
41 6PY 0.03711 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.02830 -0.02161 0.00000
|
||
|
43 7PX 0.00000 -0.21872 0.00000 0.00000 0.15653
|
||
|
44 7PY -0.21872 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.07285 -0.21325 0.00000
|
||
|
46 8PX 0.00000 -0.01527 0.00000 0.00000 -0.04089
|
||
|
47 8PY -0.01527 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 -0.09349 0.04709 0.00000
|
||
|
49 9PX 0.00000 0.34122 0.00000 0.00000 -0.23304
|
||
|
50 9PY 0.34122 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.15863 0.07274 0.00000
|
||
|
52 10D 0 0.00000 0.00000 -0.31015 0.21757 0.00000
|
||
|
53 10D+1 0.00000 0.51729 0.00000 0.00000 -0.23966
|
||
|
54 10D-1 0.51729 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.04977 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.04977 0.00000 0.00000 -0.41896
|
||
|
57 11D 0 0.00000 0.00000 -0.22178 0.11935 0.00000
|
||
|
58 11D+1 0.00000 0.18958 0.00000 0.00000 -0.26356
|
||
|
59 11D-1 0.18958 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 -0.26784 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 -0.26784 0.00000 0.00000 0.11912
|
||
|
62 12F 0 0.00000 0.00000 -0.41358 -0.26497 0.00000
|
||
|
63 12F+1 0.00000 0.04268 0.00000 0.00000 0.27039
|
||
|
64 12F-1 0.04268 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.25700 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.25700 0.00000 0.00000 -0.36503
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.01786 -0.51685 0.00000
|
||
|
69 3 H 1S 0.02977 0.00000 -0.02019 -0.05229 0.00000
|
||
|
70 2S -0.51153 0.00000 -0.17333 -0.50670 0.00000
|
||
|
71 3S 0.33740 0.00000 0.21176 0.39332 0.00000
|
||
|
72 4PX 0.00000 0.19177 0.00000 0.00000 0.34116
|
||
|
73 4PY 0.44302 0.00000 0.07398 0.46038 0.00000
|
||
|
74 4PZ 0.57567 0.00000 0.41249 -0.05160 0.00000
|
||
|
75 5PX 0.00000 -0.11995 0.00000 0.00000 -0.31129
|
||
|
76 5PY -0.04368 0.00000 0.06625 -0.19351 0.00000
|
||
|
77 5PZ -0.48568 0.00000 -0.41965 0.24089 0.00000
|
||
|
78 6D 0 0.17094 0.00000 0.15002 -0.18464 0.00000
|
||
|
79 6D+1 0.00000 -0.05864 0.00000 0.00000 -0.00187
|
||
|
80 6D-1 0.04859 0.00000 0.25725 -0.08777 0.00000
|
||
|
81 6D+2 0.14141 0.00000 -0.05974 -0.11445 0.00000
|
||
|
82 6D-2 0.00000 -0.04364 0.00000 0.00000 0.02960
|
||
|
83 4 H 1S -0.01489 -0.02578 -0.02019 -0.05229 0.04417
|
||
|
84 2S 0.25577 0.44300 -0.17333 -0.50670 0.11932
|
||
|
85 3S -0.16870 -0.29220 0.21176 0.39332 -0.30691
|
||
|
86 4PX 0.10880 0.38021 -0.06407 -0.39870 0.28031
|
||
|
87 4PY 0.25458 0.10880 -0.03699 -0.23019 -0.03513
|
||
|
88 4PZ -0.28784 -0.49855 0.41249 -0.05160 -0.43940
|
||
|
89 5PX 0.03303 -0.06274 -0.05737 0.16759 -0.04821
|
||
|
90 5PY -0.10088 0.03303 -0.03312 0.09676 0.15189
|
||
|
91 5PZ 0.24284 0.42061 -0.41965 0.24089 0.56986
|
||
|
92 6D 0 -0.08547 -0.14804 0.15002 -0.18464 -0.25717
|
||
|
93 6D+1 0.04643 0.02179 -0.22278 0.07601 0.19391
|
||
|
94 6D-1 -0.03183 0.04643 -0.12862 0.04388 0.11303
|
||
|
95 6D+2 0.00262 0.08013 0.02987 0.05723 0.07399
|
||
|
96 6D-2 0.08013 0.09515 0.05173 0.09912 0.15775
|
||
|
97 5 H 1S -0.01489 0.02578 -0.02019 -0.05229 -0.04417
|
||
|
98 2S 0.25577 -0.44300 -0.17333 -0.50670 -0.11932
|
||
|
99 3S -0.16870 0.29220 0.21176 0.39332 0.30691
|
||
|
100 4PX -0.10880 0.38021 0.06407 0.39870 0.28031
|
||
|
101 4PY 0.25458 -0.10880 -0.03699 -0.23019 0.03513
|
||
|
102 4PZ -0.28784 0.49855 0.41249 -0.05160 0.43940
|
||
|
103 5PX -0.03303 -0.06274 0.05737 -0.16759 -0.04821
|
||
|
104 5PY -0.10088 -0.03303 -0.03312 0.09676 -0.15189
|
||
|
105 5PZ 0.24284 -0.42061 -0.41965 0.24089 -0.56986
|
||
|
106 6D 0 -0.08547 0.14804 0.15002 -0.18464 0.25717
|
||
|
107 6D+1 -0.04643 0.02179 0.22278 -0.07601 0.19391
|
||
|
108 6D-1 -0.03183 -0.04643 -0.12862 0.04388 -0.11303
|
||
|
109 6D+2 0.00262 -0.08013 0.02987 0.05723 -0.07399
|
||
|
110 6D-2 -0.08013 0.09515 -0.05173 -0.09912 0.15775
|
||
|
111 6 H 1S 0.02977 0.00000 0.02019 0.05229 0.00000
|
||
|
112 2S -0.51153 0.00000 0.17333 0.50670 0.00000
|
||
|
113 3S 0.33740 0.00000 -0.21176 -0.39332 0.00000
|
||
|
114 4PX 0.00000 -0.19177 0.00000 0.00000 0.34116
|
||
|
115 4PY -0.44302 0.00000 0.07398 0.46038 0.00000
|
||
|
116 4PZ -0.57567 0.00000 0.41249 -0.05160 0.00000
|
||
|
117 5PX 0.00000 0.11995 0.00000 0.00000 -0.31129
|
||
|
118 5PY 0.04368 0.00000 0.06625 -0.19351 0.00000
|
||
|
119 5PZ 0.48568 0.00000 -0.41965 0.24089 0.00000
|
||
|
120 6D 0 0.17094 0.00000 -0.15002 0.18464 0.00000
|
||
|
121 6D+1 0.00000 -0.05864 0.00000 0.00000 0.00187
|
||
|
122 6D-1 0.04859 0.00000 -0.25725 0.08777 0.00000
|
||
|
123 6D+2 0.14141 0.00000 0.05974 0.11445 0.00000
|
||
|
124 6D-2 0.00000 -0.04364 0.00000 0.00000 -0.02960
|
||
|
125 7 H 1S -0.01489 0.02578 0.02019 0.05229 0.04417
|
||
|
126 2S 0.25577 -0.44300 0.17333 0.50670 0.11932
|
||
|
127 3S -0.16870 0.29220 -0.21176 -0.39332 -0.30691
|
||
|
128 4PX 0.10880 -0.38021 0.06407 0.39870 0.28031
|
||
|
129 4PY -0.25458 0.10880 -0.03699 -0.23019 0.03513
|
||
|
130 4PZ 0.28784 -0.49855 0.41249 -0.05160 0.43940
|
||
|
131 5PX 0.03303 0.06274 0.05737 -0.16759 -0.04821
|
||
|
132 5PY 0.10088 0.03303 -0.03312 0.09676 -0.15189
|
||
|
133 5PZ -0.24284 0.42061 -0.41965 0.24089 -0.56986
|
||
|
134 6D 0 -0.08547 0.14804 -0.15002 0.18464 -0.25717
|
||
|
135 6D+1 -0.04643 0.02179 -0.22278 0.07601 -0.19391
|
||
|
136 6D-1 -0.03183 -0.04643 0.12862 -0.04388 0.11303
|
||
|
137 6D+2 0.00262 -0.08013 -0.02987 -0.05723 0.07399
|
||
|
138 6D-2 -0.08013 0.09515 0.05173 0.09912 -0.15775
|
||
|
139 8 H 1S -0.01489 -0.02578 0.02019 0.05229 -0.04417
|
||
|
140 2S 0.25577 0.44300 0.17333 0.50670 -0.11932
|
||
|
141 3S -0.16870 -0.29220 -0.21176 -0.39332 0.30691
|
||
|
142 4PX -0.10880 -0.38021 -0.06407 -0.39870 0.28031
|
||
|
143 4PY -0.25458 -0.10880 -0.03699 -0.23019 -0.03513
|
||
|
144 4PZ 0.28784 0.49855 0.41249 -0.05160 -0.43940
|
||
|
145 5PX -0.03303 0.06274 -0.05737 0.16759 -0.04821
|
||
|
146 5PY 0.10088 -0.03303 -0.03312 0.09676 0.15189
|
||
|
147 5PZ -0.24284 -0.42061 -0.41965 0.24089 0.56986
|
||
|
148 6D 0 -0.08547 -0.14804 -0.15002 0.18464 0.25717
|
||
|
149 6D+1 0.04643 0.02179 0.22278 -0.07601 -0.19391
|
||
|
150 6D-1 -0.03183 0.04643 0.12862 -0.04388 -0.11303
|
||
|
151 6D+2 0.00262 0.08013 -0.02987 -0.05723 -0.07399
|
||
|
152 6D-2 0.08013 0.09515 -0.05173 -0.09912 -0.15775
|
||
|
141 142 143 144 145
|
||
|
(EU)--V (EG)--V (EG)--V (A1G)--V (EU)--V
|
||
|
Eigenvalues -- 4.47489 4.52572 4.52572 4.53218 4.55333
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.02333 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.94204 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 2.13645 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -1.49615 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -0.99454 0.00000
|
||
|
6 6PX 0.00000 -0.01341 0.00000 0.00000 -0.02373
|
||
|
7 6PY 0.00306 0.00000 0.01341 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.05627 0.00000
|
||
|
9 7PX 0.00000 0.12500 0.00000 0.00000 -0.41483
|
||
|
10 7PY -0.15653 0.00000 -0.12500 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.07146 0.00000
|
||
|
12 8PX 0.00000 0.00182 0.00000 0.00000 0.09533
|
||
|
13 8PY 0.04089 0.00000 -0.00182 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -0.17166 0.00000
|
||
|
15 9PX 0.00000 0.21725 0.00000 0.00000 -0.01503
|
||
|
16 9PY 0.23304 0.00000 -0.21725 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.04947 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 -0.49199 0.00000
|
||
|
19 10D+1 0.00000 -0.43119 0.00000 0.00000 -0.07175
|
||
|
20 10D-1 -0.23966 0.00000 0.43119 0.00000 0.00000
|
||
|
21 10D+2 -0.41896 0.00000 0.45714 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.45714 0.00000 0.00000 0.74438
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.14943 0.00000
|
||
|
24 11D+1 0.00000 0.07441 0.00000 0.00000 -0.10493
|
||
|
25 11D-1 -0.26356 0.00000 -0.07441 0.00000 0.00000
|
||
|
26 11D+2 0.11912 0.00000 0.35236 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.35236 0.00000 0.00000 0.39437
|
||
|
28 12F 0 0.00000 0.00000 0.00000 -0.13951 0.00000
|
||
|
29 12F+1 0.00000 -0.12816 0.00000 0.00000 0.07758
|
||
|
30 12F-1 -0.27039 0.00000 0.12816 0.00000 0.00000
|
||
|
31 12F+2 0.36503 0.00000 0.29479 0.00000 0.00000
|
||
|
32 12F-2 0.00000 -0.29479 0.00000 0.00000 0.50810
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 -0.65135 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00000 0.00000 0.02333 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.94204 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 2.13645 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 -1.49615 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00000 -0.99454 0.00000
|
||
|
40 6PX 0.00000 0.01341 0.00000 0.00000 -0.02373
|
||
|
41 6PY 0.00306 0.00000 -0.01341 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 -0.05627 0.00000
|
||
|
43 7PX 0.00000 -0.12500 0.00000 0.00000 -0.41483
|
||
|
44 7PY -0.15653 0.00000 0.12500 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 -0.07146 0.00000
|
||
|
46 8PX 0.00000 -0.00182 0.00000 0.00000 0.09533
|
||
|
47 8PY 0.04089 0.00000 0.00182 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.17166 0.00000
|
||
|
49 9PX 0.00000 -0.21725 0.00000 0.00000 -0.01503
|
||
|
50 9PY 0.23304 0.00000 0.21725 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 -0.04947 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 -0.49199 0.00000
|
||
|
53 10D+1 0.00000 -0.43119 0.00000 0.00000 0.07175
|
||
|
54 10D-1 0.23966 0.00000 0.43119 0.00000 0.00000
|
||
|
55 10D+2 0.41896 0.00000 0.45714 0.00000 0.00000
|
||
|
56 10D-2 0.00000 -0.45714 0.00000 0.00000 -0.74438
|
||
|
57 11D 0 0.00000 0.00000 0.00000 -0.14943 0.00000
|
||
|
58 11D+1 0.00000 0.07441 0.00000 0.00000 0.10493
|
||
|
59 11D-1 0.26356 0.00000 -0.07441 0.00000 0.00000
|
||
|
60 11D+2 -0.11912 0.00000 0.35236 0.00000 0.00000
|
||
|
61 11D-2 0.00000 -0.35236 0.00000 0.00000 -0.39437
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.13951 0.00000
|
||
|
63 12F+1 0.00000 0.12816 0.00000 0.00000 0.07758
|
||
|
64 12F-1 -0.27039 0.00000 -0.12816 0.00000 0.00000
|
||
|
65 12F+2 0.36503 0.00000 -0.29479 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.29479 0.00000 0.00000 0.50810
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.65135 0.00000
|
||
|
69 3 H 1S 0.05100 0.00000 0.01775 -0.07296 0.00000
|
||
|
70 2S 0.13778 0.00000 0.36296 -0.59391 0.00000
|
||
|
71 3S -0.35439 0.00000 -0.00466 0.36987 0.00000
|
||
|
72 4PX 0.00000 -0.41579 0.00000 0.00000 0.44568
|
||
|
73 4PY -0.26003 0.00000 -0.44813 0.48112 0.00000
|
||
|
74 4PZ -0.50737 0.00000 0.22587 0.12135 0.00000
|
||
|
75 5PX 0.00000 0.61492 0.00000 0.00000 -0.70837
|
||
|
76 5PY -0.03948 0.00000 0.20395 -0.20276 0.00000
|
||
|
77 5PZ 0.65802 0.00000 -0.39464 0.12294 0.00000
|
||
|
78 6D 0 -0.29695 0.00000 0.08816 -0.16826 0.00000
|
||
|
79 6D+1 0.00000 0.01134 0.00000 0.00000 0.03957
|
||
|
80 6D-1 -0.25917 0.00000 0.16774 -0.06175 0.00000
|
||
|
81 6D+2 -0.20047 0.00000 -0.07839 -0.10033 0.00000
|
||
|
82 6D-2 0.00000 -0.41731 0.00000 0.00000 0.43796
|
||
|
83 4 H 1S -0.02550 0.01538 -0.00888 -0.07296 0.01386
|
||
|
84 2S -0.06889 0.31433 -0.18148 -0.59391 -0.73190
|
||
|
85 3S 0.17720 -0.00404 0.00233 0.36987 0.09549
|
||
|
86 4PX 0.03513 0.23215 -0.37409 -0.41666 -0.25542
|
||
|
87 4PY -0.32088 0.37409 0.19981 -0.24056 -0.40478
|
||
|
88 4PZ 0.25369 0.19561 -0.11294 0.12135 0.04921
|
||
|
89 5PX -0.15189 0.00076 0.35458 0.17559 -0.13617
|
||
|
90 5PY 0.22360 -0.35458 -0.41020 0.10138 0.33036
|
||
|
91 5PZ -0.32901 -0.34177 0.19732 0.12294 0.06848
|
||
|
92 6D 0 0.14848 0.07635 -0.04408 -0.16826 -0.00322
|
||
|
93 6D+1 -0.11303 -0.12297 0.07754 0.05348 0.05266
|
||
|
94 6D-1 -0.06339 -0.07754 0.03343 0.03088 0.00756
|
||
|
95 6D+2 -0.07232 0.21465 0.29338 0.05016 -0.24634
|
||
|
96 6D-2 -0.07399 -0.04553 -0.21465 0.08689 0.01128
|
||
|
97 5 H 1S -0.02550 -0.01538 -0.00888 -0.07296 -0.01386
|
||
|
98 2S -0.06889 -0.31433 -0.18148 -0.59391 0.73190
|
||
|
99 3S 0.17720 0.00404 0.00233 0.36987 -0.09549
|
||
|
100 4PX -0.03513 0.23215 0.37409 0.41666 -0.25542
|
||
|
101 4PY -0.32088 -0.37409 0.19981 -0.24056 0.40478
|
||
|
102 4PZ 0.25369 -0.19561 -0.11294 0.12135 -0.04921
|
||
|
103 5PX 0.15189 0.00076 -0.35458 -0.17559 -0.13617
|
||
|
104 5PY 0.22360 0.35458 -0.41020 0.10138 -0.33036
|
||
|
105 5PZ -0.32901 0.34177 0.19732 0.12294 -0.06848
|
||
|
106 6D 0 0.14848 -0.07635 -0.04408 -0.16826 0.00322
|
||
|
107 6D+1 0.11303 -0.12297 -0.07754 -0.05348 0.05266
|
||
|
108 6D-1 -0.06339 0.07754 0.03343 0.03088 -0.00756
|
||
|
109 6D+2 -0.07232 -0.21465 0.29338 0.05016 0.24634
|
||
|
110 6D-2 0.07399 -0.04553 0.21465 -0.08689 0.01128
|
||
|
111 6 H 1S -0.05100 0.00000 0.01775 -0.07296 0.00000
|
||
|
112 2S -0.13778 0.00000 0.36296 -0.59391 0.00000
|
||
|
113 3S 0.35439 0.00000 -0.00466 0.36987 0.00000
|
||
|
114 4PX 0.00000 0.41579 0.00000 0.00000 0.44568
|
||
|
115 4PY -0.26003 0.00000 0.44813 -0.48112 0.00000
|
||
|
116 4PZ -0.50737 0.00000 -0.22587 -0.12135 0.00000
|
||
|
117 5PX 0.00000 -0.61492 0.00000 0.00000 -0.70837
|
||
|
118 5PY -0.03948 0.00000 -0.20395 0.20276 0.00000
|
||
|
119 5PZ 0.65802 0.00000 0.39464 -0.12294 0.00000
|
||
|
120 6D 0 0.29695 0.00000 0.08816 -0.16826 0.00000
|
||
|
121 6D+1 0.00000 0.01134 0.00000 0.00000 -0.03957
|
||
|
122 6D-1 0.25917 0.00000 0.16774 -0.06175 0.00000
|
||
|
123 6D+2 0.20047 0.00000 -0.07839 -0.10033 0.00000
|
||
|
124 6D-2 0.00000 -0.41731 0.00000 0.00000 -0.43796
|
||
|
125 7 H 1S 0.02550 -0.01538 -0.00888 -0.07296 0.01386
|
||
|
126 2S 0.06889 -0.31433 -0.18148 -0.59391 -0.73190
|
||
|
127 3S -0.17720 0.00404 0.00233 0.36987 0.09549
|
||
|
128 4PX -0.03513 -0.23215 -0.37409 -0.41666 -0.25542
|
||
|
129 4PY -0.32088 0.37409 -0.19981 0.24056 0.40478
|
||
|
130 4PZ 0.25369 0.19561 0.11294 -0.12135 -0.04921
|
||
|
131 5PX 0.15189 -0.00076 0.35458 0.17559 -0.13617
|
||
|
132 5PY 0.22360 -0.35458 0.41020 -0.10138 -0.33036
|
||
|
133 5PZ -0.32901 -0.34177 -0.19732 -0.12294 -0.06848
|
||
|
134 6D 0 -0.14848 -0.07635 -0.04408 -0.16826 -0.00322
|
||
|
135 6D+1 -0.11303 -0.12297 -0.07754 -0.05348 -0.05266
|
||
|
136 6D-1 0.06339 0.07754 0.03343 0.03088 0.00756
|
||
|
137 6D+2 0.07232 -0.21465 0.29338 0.05016 -0.24634
|
||
|
138 6D-2 -0.07399 -0.04553 0.21465 -0.08689 -0.01128
|
||
|
139 8 H 1S 0.02550 0.01538 -0.00888 -0.07296 -0.01386
|
||
|
140 2S 0.06889 0.31433 -0.18148 -0.59391 0.73190
|
||
|
141 3S -0.17720 -0.00404 0.00233 0.36987 -0.09549
|
||
|
142 4PX 0.03513 -0.23215 0.37409 0.41666 -0.25542
|
||
|
143 4PY -0.32088 -0.37409 -0.19981 0.24056 -0.40478
|
||
|
144 4PZ 0.25369 -0.19561 0.11294 -0.12135 0.04921
|
||
|
145 5PX -0.15189 -0.00076 -0.35458 -0.17559 -0.13617
|
||
|
146 5PY 0.22360 0.35458 0.41020 -0.10138 0.33036
|
||
|
147 5PZ -0.32901 0.34177 -0.19732 -0.12294 0.06848
|
||
|
148 6D 0 -0.14848 0.07635 -0.04408 -0.16826 0.00322
|
||
|
149 6D+1 0.11303 -0.12297 0.07754 0.05348 -0.05266
|
||
|
150 6D-1 0.06339 -0.07754 0.03343 0.03088 -0.00756
|
||
|
151 6D+2 0.07232 0.21465 0.29338 0.05016 0.24634
|
||
|
152 6D-2 0.07399 -0.04553 -0.21465 0.08689 -0.01128
|
||
|
146 147 148 149 150
|
||
|
(EU)--V (EG)--V (EG)--V (EU)--V (EU)--V
|
||
|
Eigenvalues -- 4.55333 4.96244 4.96244 4.96612 4.96612
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 -0.00440 0.00000 0.00000 0.02791
|
||
|
7 6PY -0.02373 0.00000 0.00440 -0.02791 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 2.44383 0.00000 0.00000 2.76493
|
||
|
10 7PY -0.41483 0.00000 -2.44383 -2.76493 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.08242 0.00000 0.00000 0.00888
|
||
|
13 8PY 0.09533 0.00000 -0.08242 -0.00888 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.62004 0.00000 0.00000 0.73059
|
||
|
16 9PY -0.01503 0.00000 -0.62004 -0.73059 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.52244 0.00000 0.00000 0.66201
|
||
|
20 10D-1 -0.07175 0.00000 -0.52244 -0.66201 0.00000
|
||
|
21 10D+2 0.74438 0.00000 0.68113 1.03057 0.00000
|
||
|
22 10D-2 0.00000 -0.68113 0.00000 0.00000 -1.03057
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.68558 0.00000 0.00000 0.67348
|
||
|
25 11D-1 -0.10493 0.00000 -0.68558 -0.67348 0.00000
|
||
|
26 11D+2 0.39437 0.00000 0.89131 0.91980 0.00000
|
||
|
27 11D-2 0.00000 -0.89131 0.00000 0.00000 -0.91980
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 -0.14174 0.00000 0.00000 -0.18140
|
||
|
30 12F-1 0.07758 0.00000 0.14174 0.18140 0.00000
|
||
|
31 12F+2 0.50810 0.00000 0.40061 0.46043 0.00000
|
||
|
32 12F-2 0.00000 -0.40061 0.00000 0.00000 -0.46043
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00440 0.00000 0.00000 0.02791
|
||
|
41 6PY -0.02373 0.00000 -0.00440 -0.02791 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 -2.44383 0.00000 0.00000 2.76493
|
||
|
44 7PY -0.41483 0.00000 2.44383 -2.76493 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 -0.08242 0.00000 0.00000 0.00888
|
||
|
47 8PY 0.09533 0.00000 0.08242 -0.00888 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 -0.62004 0.00000 0.00000 0.73059
|
||
|
50 9PY -0.01503 0.00000 0.62004 -0.73059 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.52244 0.00000 0.00000 -0.66201
|
||
|
54 10D-1 0.07175 0.00000 -0.52244 0.66201 0.00000
|
||
|
55 10D+2 -0.74438 0.00000 0.68113 -1.03057 0.00000
|
||
|
56 10D-2 0.00000 -0.68113 0.00000 0.00000 1.03057
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.68558 0.00000 0.00000 -0.67348
|
||
|
59 11D-1 0.10493 0.00000 -0.68558 0.67348 0.00000
|
||
|
60 11D+2 -0.39437 0.00000 0.89131 -0.91980 0.00000
|
||
|
61 11D-2 0.00000 -0.89131 0.00000 0.00000 0.91980
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.14174 0.00000 0.00000 -0.18140
|
||
|
64 12F-1 0.07758 0.00000 -0.14174 0.18140 0.00000
|
||
|
65 12F+2 0.50810 0.00000 -0.40061 0.46043 0.00000
|
||
|
66 12F-2 0.00000 0.40061 0.00000 0.00000 -0.46043
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 3 H 1S -0.01600 0.00000 -0.51938 -0.55002 0.00000
|
||
|
70 2S 0.84512 0.00000 2.45831 2.79985 0.00000
|
||
|
71 3S -0.11026 0.00000 0.65768 0.81360 0.00000
|
||
|
72 4PX 0.00000 0.06744 0.00000 0.00000 0.02512
|
||
|
73 4PY -0.48912 0.00000 0.23980 0.21975 0.00000
|
||
|
74 4PZ -0.05683 0.00000 0.12281 0.10395 0.00000
|
||
|
75 5PX 0.00000 -0.04100 0.00000 0.00000 0.04891
|
||
|
76 5PY 0.05457 0.00000 -1.57511 -1.66270 0.00000
|
||
|
77 5PZ -0.07907 0.00000 -0.60728 -0.64202 0.00000
|
||
|
78 6D 0 0.00372 0.00000 -0.23095 -0.24327 0.00000
|
||
|
79 6D+1 0.00000 -0.02821 0.00000 0.00000 -0.03451
|
||
|
80 6D-1 0.05702 0.00000 0.44478 0.45460 0.00000
|
||
|
81 6D+2 -0.13094 0.00000 -0.60423 -0.60786 0.00000
|
||
|
82 6D-2 0.00000 0.02524 0.00000 0.00000 0.00505
|
||
|
83 4 H 1S 0.00800 -0.44980 0.25969 0.27501 -0.47633
|
||
|
84 2S -0.42256 2.12896 -1.22915 -1.39993 2.42474
|
||
|
85 3S 0.05513 0.56956 -0.32884 -0.40680 0.70460
|
||
|
86 4PX -0.40478 -0.16299 0.13304 0.10604 -0.15853
|
||
|
87 4PY 0.21198 -0.13304 0.00937 0.03610 -0.10604
|
||
|
88 4PZ 0.02841 0.10635 -0.06140 -0.05197 0.09002
|
||
|
89 5PX 0.33036 1.17108 -0.69979 -0.69879 1.25926
|
||
|
90 5PY -0.51764 0.69979 -0.36303 -0.45236 0.69879
|
||
|
91 5PZ 0.03954 -0.52592 0.30364 0.32101 -0.55600
|
||
|
92 6D 0 -0.00186 -0.20000 0.11547 0.12163 -0.21068
|
||
|
93 6D+1 0.00756 -0.34064 0.18038 0.18191 -0.34958
|
||
|
94 6D-1 0.04394 -0.18038 0.13236 0.13953 -0.18191
|
||
|
95 6D+2 0.29573 0.25071 -0.16999 -0.15575 0.26102
|
||
|
96 6D-2 -0.24634 0.45949 -0.25071 -0.26102 0.45716
|
||
|
97 5 H 1S 0.00800 0.44980 0.25969 0.27501 0.47633
|
||
|
98 2S -0.42256 -2.12896 -1.22915 -1.39993 -2.42474
|
||
|
99 3S 0.05513 -0.56956 -0.32884 -0.40680 -0.70460
|
||
|
100 4PX 0.40478 -0.16299 -0.13304 -0.10604 -0.15853
|
||
|
101 4PY 0.21198 0.13304 0.00937 0.03610 0.10604
|
||
|
102 4PZ 0.02841 -0.10635 -0.06140 -0.05197 -0.09002
|
||
|
103 5PX -0.33036 1.17108 0.69979 0.69879 1.25926
|
||
|
104 5PY -0.51764 -0.69979 -0.36303 -0.45236 -0.69879
|
||
|
105 5PZ 0.03954 0.52592 0.30364 0.32101 0.55600
|
||
|
106 6D 0 -0.00186 0.20000 0.11547 0.12163 0.21068
|
||
|
107 6D+1 -0.00756 -0.34064 -0.18038 -0.18191 -0.34958
|
||
|
108 6D-1 0.04394 0.18038 0.13236 0.13953 0.18191
|
||
|
109 6D+2 0.29573 -0.25071 -0.16999 -0.15575 -0.26102
|
||
|
110 6D-2 0.24634 0.45949 0.25071 0.26102 0.45716
|
||
|
111 6 H 1S 0.01600 0.00000 -0.51938 0.55002 0.00000
|
||
|
112 2S -0.84512 0.00000 2.45831 -2.79985 0.00000
|
||
|
113 3S 0.11026 0.00000 0.65768 -0.81360 0.00000
|
||
|
114 4PX 0.00000 -0.06744 0.00000 0.00000 0.02512
|
||
|
115 4PY -0.48912 0.00000 -0.23980 0.21975 0.00000
|
||
|
116 4PZ -0.05683 0.00000 -0.12281 0.10395 0.00000
|
||
|
117 5PX 0.00000 0.04100 0.00000 0.00000 0.04891
|
||
|
118 5PY 0.05457 0.00000 1.57511 -1.66270 0.00000
|
||
|
119 5PZ -0.07907 0.00000 0.60728 -0.64202 0.00000
|
||
|
120 6D 0 -0.00372 0.00000 -0.23095 0.24327 0.00000
|
||
|
121 6D+1 0.00000 -0.02821 0.00000 0.00000 0.03451
|
||
|
122 6D-1 -0.05702 0.00000 0.44478 -0.45460 0.00000
|
||
|
123 6D+2 0.13094 0.00000 -0.60423 0.60786 0.00000
|
||
|
124 6D-2 0.00000 0.02524 0.00000 0.00000 -0.00505
|
||
|
125 7 H 1S -0.00800 0.44980 0.25969 -0.27501 -0.47633
|
||
|
126 2S 0.42256 -2.12896 -1.22915 1.39993 2.42474
|
||
|
127 3S -0.05513 -0.56956 -0.32884 0.40680 0.70460
|
||
|
128 4PX 0.40478 0.16299 0.13304 -0.10604 -0.15853
|
||
|
129 4PY 0.21198 -0.13304 -0.00937 0.03610 0.10604
|
||
|
130 4PZ 0.02841 0.10635 0.06140 -0.05197 -0.09002
|
||
|
131 5PX -0.33036 -1.17108 -0.69979 0.69879 1.25926
|
||
|
132 5PY -0.51764 0.69979 0.36303 -0.45236 -0.69879
|
||
|
133 5PZ 0.03954 -0.52592 -0.30364 0.32101 0.55600
|
||
|
134 6D 0 0.00186 0.20000 0.11547 -0.12163 -0.21068
|
||
|
135 6D+1 0.00756 -0.34064 -0.18038 0.18191 0.34958
|
||
|
136 6D-1 -0.04394 0.18038 0.13236 -0.13953 -0.18191
|
||
|
137 6D+2 -0.29573 -0.25071 -0.16999 0.15575 0.26102
|
||
|
138 6D-2 -0.24634 0.45949 0.25071 -0.26102 -0.45716
|
||
|
139 8 H 1S -0.00800 -0.44980 0.25969 -0.27501 0.47633
|
||
|
140 2S 0.42256 2.12896 -1.22915 1.39993 -2.42474
|
||
|
141 3S -0.05513 0.56956 -0.32884 0.40680 -0.70460
|
||
|
142 4PX -0.40478 0.16299 -0.13304 0.10604 -0.15853
|
||
|
143 4PY 0.21198 0.13304 -0.00937 0.03610 -0.10604
|
||
|
144 4PZ 0.02841 -0.10635 0.06140 -0.05197 0.09002
|
||
|
145 5PX 0.33036 -1.17108 0.69979 -0.69879 1.25926
|
||
|
146 5PY -0.51764 -0.69979 0.36303 -0.45236 0.69879
|
||
|
147 5PZ 0.03954 0.52592 -0.30364 0.32101 -0.55600
|
||
|
148 6D 0 0.00186 -0.20000 0.11547 -0.12163 0.21068
|
||
|
149 6D+1 -0.00756 -0.34064 0.18038 -0.18191 0.34958
|
||
|
150 6D-1 -0.04394 -0.18038 0.13236 -0.13953 0.18191
|
||
|
151 6D+2 -0.29573 0.25071 -0.16999 0.15575 -0.26102
|
||
|
152 6D-2 0.24634 0.45949 -0.25071 0.26102 -0.45716
|
||
|
151 152
|
||
|
(A1G)--V (A2U)--V
|
||
|
Eigenvalues -- 5.68837 5.72767
|
||
|
1 1 Si 1S 0.12258 0.12157
|
||
|
2 2S 2.48643 2.65912
|
||
|
3 3S 7.65996 7.90481
|
||
|
4 4S -2.89802 -3.33066
|
||
|
5 5S 0.72302 -0.53563
|
||
|
6 6PX 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000
|
||
|
8 6PZ 0.11412 0.00405
|
||
|
9 7PX 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000
|
||
|
11 7PZ 2.15528 1.48634
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000
|
||
|
14 8PZ -0.23724 0.07671
|
||
|
15 9PX 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000
|
||
|
17 9PZ 0.62479 0.64959
|
||
|
18 10D 0 -1.19475 -0.51535
|
||
|
19 10D+1 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 -0.75721 -0.51865
|
||
|
24 11D+1 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12F 0 -0.70793 -1.00715
|
||
|
29 12F+1 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000
|
||
|
34 12F-3 -1.39302 -1.11152
|
||
|
35 2 Si 1S 0.12258 -0.12157
|
||
|
36 2S 2.48643 -2.65912
|
||
|
37 3S 7.65996 -7.90481
|
||
|
38 4S -2.89802 3.33066
|
||
|
39 5S 0.72302 0.53563
|
||
|
40 6PX 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000
|
||
|
42 6PZ -0.11412 0.00405
|
||
|
43 7PX 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000
|
||
|
45 7PZ -2.15528 1.48634
|
||
|
46 8PX 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000
|
||
|
48 8PZ 0.23724 0.07671
|
||
|
49 9PX 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000
|
||
|
51 9PZ -0.62479 0.64959
|
||
|
52 10D 0 -1.19475 0.51535
|
||
|
53 10D+1 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000
|
||
|
57 11D 0 -0.75721 0.51865
|
||
|
58 11D+1 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000
|
||
|
62 12F 0 0.70793 -1.00715
|
||
|
63 12F+1 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000
|
||
|
68 12F-3 1.39302 -1.11152
|
||
|
69 3 H 1S 0.43455 0.41198
|
||
|
70 2S -3.11114 -2.80715
|
||
|
71 3S -0.42422 -0.24354
|
||
|
72 4PX 0.00000 0.00000
|
||
|
73 4PY -0.12960 -0.16437
|
||
|
74 4PZ -0.00816 -0.03288
|
||
|
75 5PX 0.00000 0.00000
|
||
|
76 5PY 1.70526 1.65249
|
||
|
77 5PZ 0.69647 0.59749
|
||
|
78 6D 0 0.13632 0.15633
|
||
|
79 6D+1 0.00000 0.00000
|
||
|
80 6D-1 -0.30163 -0.25338
|
||
|
81 6D+2 0.34739 0.32039
|
||
|
82 6D-2 0.00000 0.00000
|
||
|
83 4 H 1S 0.43455 0.41198
|
||
|
84 2S -3.11114 -2.80715
|
||
|
85 3S -0.42422 -0.24354
|
||
|
86 4PX 0.11224 0.14235
|
||
|
87 4PY 0.06480 0.08218
|
||
|
88 4PZ -0.00816 -0.03288
|
||
|
89 5PX -1.47680 -1.43110
|
||
|
90 5PY -0.85263 -0.82625
|
||
|
91 5PZ 0.69647 0.59749
|
||
|
92 6D 0 0.13632 0.15633
|
||
|
93 6D+1 0.26122 0.21943
|
||
|
94 6D-1 0.15082 0.12669
|
||
|
95 6D+2 -0.17370 -0.16019
|
||
|
96 6D-2 -0.30085 -0.27746
|
||
|
97 5 H 1S 0.43455 0.41198
|
||
|
98 2S -3.11114 -2.80715
|
||
|
99 3S -0.42422 -0.24354
|
||
|
100 4PX -0.11224 -0.14235
|
||
|
101 4PY 0.06480 0.08218
|
||
|
102 4PZ -0.00816 -0.03288
|
||
|
103 5PX 1.47680 1.43110
|
||
|
104 5PY -0.85263 -0.82625
|
||
|
105 5PZ 0.69647 0.59749
|
||
|
106 6D 0 0.13632 0.15633
|
||
|
107 6D+1 -0.26122 -0.21943
|
||
|
108 6D-1 0.15082 0.12669
|
||
|
109 6D+2 -0.17370 -0.16019
|
||
|
110 6D-2 0.30085 0.27746
|
||
|
111 6 H 1S 0.43455 -0.41198
|
||
|
112 2S -3.11114 2.80715
|
||
|
113 3S -0.42422 0.24354
|
||
|
114 4PX 0.00000 0.00000
|
||
|
115 4PY 0.12960 -0.16437
|
||
|
116 4PZ 0.00816 -0.03288
|
||
|
117 5PX 0.00000 0.00000
|
||
|
118 5PY -1.70526 1.65249
|
||
|
119 5PZ -0.69647 0.59749
|
||
|
120 6D 0 0.13632 -0.15633
|
||
|
121 6D+1 0.00000 0.00000
|
||
|
122 6D-1 -0.30163 0.25338
|
||
|
123 6D+2 0.34739 -0.32039
|
||
|
124 6D-2 0.00000 0.00000
|
||
|
125 7 H 1S 0.43455 -0.41198
|
||
|
126 2S -3.11114 2.80715
|
||
|
127 3S -0.42422 0.24354
|
||
|
128 4PX 0.11224 -0.14235
|
||
|
129 4PY -0.06480 0.08218
|
||
|
130 4PZ 0.00816 -0.03288
|
||
|
131 5PX -1.47680 1.43110
|
||
|
132 5PY 0.85263 -0.82625
|
||
|
133 5PZ -0.69647 0.59749
|
||
|
134 6D 0 0.13632 -0.15633
|
||
|
135 6D+1 -0.26122 0.21943
|
||
|
136 6D-1 0.15082 -0.12669
|
||
|
137 6D+2 -0.17370 0.16019
|
||
|
138 6D-2 0.30085 -0.27746
|
||
|
139 8 H 1S 0.43455 -0.41198
|
||
|
140 2S -3.11114 2.80715
|
||
|
141 3S -0.42422 0.24354
|
||
|
142 4PX -0.11224 0.14235
|
||
|
143 4PY -0.06480 0.08218
|
||
|
144 4PZ 0.00816 -0.03288
|
||
|
145 5PX 1.47680 -1.43110
|
||
|
146 5PY 0.85263 -0.82625
|
||
|
147 5PZ -0.69647 0.59749
|
||
|
148 6D 0 0.13632 -0.15633
|
||
|
149 6D+1 0.26122 -0.21943
|
||
|
150 6D-1 0.15082 -0.12669
|
||
|
151 6D+2 -0.17370 0.16019
|
||
|
152 6D-2 -0.30085 0.27746
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07871
|
||
|
2 2S -0.28756 1.05438
|
||
|
3 3S 0.03033 -0.11551 0.20937
|
||
|
4 4S -0.01213 0.04037 0.02320 0.00543
|
||
|
5 5S 0.00698 -0.02961 0.07473 0.00886 0.02894
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00009 -0.00016 0.00169 -0.00004 0.00729
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.00105 0.00330 -0.01271 -0.00082 -0.01819
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00002 -0.00018 -0.00024 0.00005 -0.00140
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00103 0.00388 -0.01148 -0.00109 -0.01047
|
||
|
18 10D 0 0.00017 -0.00060 0.00295 0.00025 0.00309
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00011 0.00060 -0.00014 -0.00013 0.00210
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00077 0.00295 -0.00585 -0.00066 -0.00204
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.00084 0.00329 -0.00606 -0.00070 -0.00168
|
||
|
35 2 Si 1S 0.00040 -0.00157 0.00314 0.00034 0.00126
|
||
|
36 2S -0.00157 0.00595 -0.01191 -0.00112 -0.00404
|
||
|
37 3S 0.00314 -0.01191 0.02805 0.00223 0.00613
|
||
|
38 4S 0.00034 -0.00112 0.00223 0.00012 0.00019
|
||
|
39 5S 0.00126 -0.00404 0.00613 0.00019 0.00279
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ -0.00301 0.01185 -0.02556 -0.00332 -0.01421
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00716 -0.02772 0.06226 0.00676 0.03699
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00075 -0.00282 0.00636 0.00061 0.00403
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00263 -0.00979 0.02053 0.00210 0.01388
|
||
|
52 10D 0 0.00132 -0.00513 0.01127 0.00123 0.00624
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00134 -0.00523 0.01175 0.00130 0.00661
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00024 -0.00095 0.00207 0.00021 0.00061
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 -0.00016 0.00065 -0.00146 -0.00019 -0.00117
|
||
|
69 3 H 1S 0.00398 -0.01581 0.03213 0.00380 0.00919
|
||
|
70 2S 0.00610 -0.02445 0.05214 0.00623 0.01479
|
||
|
71 3S 0.00243 -0.00935 0.01639 0.00196 0.00271
|
||
|
72 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 4PY -0.00029 0.00113 -0.00240 -0.00028 -0.00074
|
||
|
74 4PZ -0.00012 0.00045 -0.00098 -0.00011 -0.00038
|
||
|
75 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 5PY -0.00044 0.00176 -0.00455 -0.00056 -0.00145
|
||
|
77 5PZ -0.00017 0.00067 -0.00183 -0.00021 -0.00083
|
||
|
78 6D 0 -0.00005 0.00017 -0.00043 -0.00005 -0.00011
|
||
|
79 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 6D-1 0.00006 -0.00022 0.00062 0.00007 0.00023
|
||
|
81 6D+2 -0.00010 0.00035 -0.00091 -0.00011 -0.00029
|
||
|
82 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 4 H 1S 0.00398 -0.01581 0.03213 0.00380 0.00919
|
||
|
84 2S 0.00610 -0.02445 0.05214 0.00623 0.01479
|
||
|
85 3S 0.00243 -0.00935 0.01639 0.00196 0.00271
|
||
|
86 4PX 0.00025 -0.00098 0.00208 0.00025 0.00064
|
||
|
87 4PY 0.00015 -0.00057 0.00120 0.00014 0.00037
|
||
|
88 4PZ -0.00012 0.00045 -0.00098 -0.00011 -0.00038
|
||
|
89 5PX 0.00038 -0.00152 0.00394 0.00048 0.00125
|
||
|
90 5PY 0.00022 -0.00088 0.00227 0.00028 0.00072
|
||
|
91 5PZ -0.00017 0.00067 -0.00183 -0.00021 -0.00083
|
||
|
92 6D 0 -0.00005 0.00017 -0.00043 -0.00005 -0.00011
|
||
|
93 6D+1 -0.00006 0.00019 -0.00054 -0.00006 -0.00020
|
||
|
94 6D-1 -0.00003 0.00011 -0.00031 -0.00004 -0.00012
|
||
|
95 6D+2 0.00005 -0.00017 0.00046 0.00006 0.00014
|
||
|
96 6D-2 0.00009 -0.00030 0.00079 0.00010 0.00025
|
||
|
97 5 H 1S 0.00398 -0.01581 0.03213 0.00380 0.00919
|
||
|
98 2S 0.00610 -0.02445 0.05214 0.00623 0.01479
|
||
|
99 3S 0.00243 -0.00935 0.01639 0.00196 0.00271
|
||
|
100 4PX -0.00025 0.00098 -0.00208 -0.00025 -0.00064
|
||
|
101 4PY 0.00015 -0.00057 0.00120 0.00014 0.00037
|
||
|
102 4PZ -0.00012 0.00045 -0.00098 -0.00011 -0.00038
|
||
|
103 5PX -0.00038 0.00152 -0.00394 -0.00048 -0.00125
|
||
|
104 5PY 0.00022 -0.00088 0.00227 0.00028 0.00072
|
||
|
105 5PZ -0.00017 0.00067 -0.00183 -0.00021 -0.00083
|
||
|
106 6D 0 -0.00005 0.00017 -0.00043 -0.00005 -0.00011
|
||
|
107 6D+1 0.00006 -0.00019 0.00054 0.00006 0.00020
|
||
|
108 6D-1 -0.00003 0.00011 -0.00031 -0.00004 -0.00012
|
||
|
109 6D+2 0.00005 -0.00017 0.00046 0.00006 0.00014
|
||
|
110 6D-2 -0.00009 0.00030 -0.00079 -0.00010 -0.00025
|
||
|
111 6 H 1S -0.00065 0.00260 -0.00577 -0.00076 -0.00520
|
||
|
112 2S -0.00110 0.00437 -0.00963 -0.00126 -0.00867
|
||
|
113 3S -0.00100 0.00387 -0.00890 -0.00103 -0.00688
|
||
|
114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 4PY -0.00003 0.00010 -0.00021 -0.00003 -0.00025
|
||
|
116 4PZ 0.00002 -0.00008 0.00021 0.00002 0.00009
|
||
|
117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
118 5PY -0.00003 0.00016 -0.00039 -0.00006 -0.00043
|
||
|
119 5PZ 0.00013 -0.00047 0.00092 0.00009 0.00048
|
||
|
120 6D 0 0.00002 -0.00009 0.00017 0.00002 0.00012
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
122 6D-1 0.00002 -0.00007 0.00014 0.00001 0.00005
|
||
|
123 6D+2 0.00000 -0.00002 0.00005 0.00001 0.00008
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
125 7 H 1S -0.00065 0.00260 -0.00577 -0.00076 -0.00520
|
||
|
126 2S -0.00110 0.00437 -0.00963 -0.00126 -0.00867
|
||
|
127 3S -0.00100 0.00387 -0.00890 -0.00103 -0.00688
|
||
|
128 4PX -0.00002 0.00009 -0.00018 -0.00003 -0.00021
|
||
|
129 4PY 0.00001 -0.00005 0.00010 0.00002 0.00012
|
||
|
130 4PZ 0.00002 -0.00008 0.00021 0.00002 0.00009
|
||
|
131 5PX -0.00003 0.00014 -0.00033 -0.00005 -0.00037
|
||
|
132 5PY 0.00002 -0.00008 0.00019 0.00003 0.00022
|
||
|
133 5PZ 0.00013 -0.00047 0.00092 0.00009 0.00048
|
||
|
134 6D 0 0.00002 -0.00009 0.00017 0.00002 0.00012
|
||
|
135 6D+1 0.00002 -0.00006 0.00012 0.00001 0.00004
|
||
|
136 6D-1 -0.00001 0.00004 -0.00007 -0.00001 -0.00002
|
||
|
137 6D+2 0.00000 0.00001 -0.00002 0.00000 -0.00004
|
||
|
138 6D-2 0.00000 -0.00002 0.00004 0.00001 0.00007
|
||
|
139 8 H 1S -0.00065 0.00260 -0.00577 -0.00076 -0.00520
|
||
|
140 2S -0.00110 0.00437 -0.00963 -0.00126 -0.00867
|
||
|
141 3S -0.00100 0.00387 -0.00890 -0.00103 -0.00688
|
||
|
142 4PX 0.00002 -0.00009 0.00018 0.00003 0.00021
|
||
|
143 4PY 0.00001 -0.00005 0.00010 0.00002 0.00012
|
||
|
144 4PZ 0.00002 -0.00008 0.00021 0.00002 0.00009
|
||
|
145 5PX 0.00003 -0.00014 0.00033 0.00005 0.00037
|
||
|
146 5PY 0.00002 -0.00008 0.00019 0.00003 0.00022
|
||
|
147 5PZ 0.00013 -0.00047 0.00092 0.00009 0.00048
|
||
|
148 6D 0 0.00002 -0.00009 0.00017 0.00002 0.00012
|
||
|
149 6D+1 -0.00002 0.00006 -0.00012 -0.00001 -0.00004
|
||
|
150 6D-1 -0.00001 0.00004 -0.00007 -0.00001 -0.00002
|
||
|
151 6D+2 0.00000 0.00001 -0.00002 0.00000 -0.00004
|
||
|
152 6D-2 0.00000 0.00002 -0.00004 -0.00001 -0.00007
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.86825
|
||
|
7 6PY 0.00000 0.86825
|
||
|
8 6PZ 0.00000 0.00000 0.86869
|
||
|
9 7PX -0.04809 0.00000 0.00000 0.11936
|
||
|
10 7PY 0.00000 -0.04809 0.00000 0.00000 0.11936
|
||
|
11 7PZ 0.00000 0.00000 -0.04903 0.00000 0.00000
|
||
|
12 8PX 0.11721 0.00000 0.00000 0.01278 0.00000
|
||
|
13 8PY 0.00000 0.11721 0.00000 0.00000 0.01278
|
||
|
14 8PZ 0.00000 0.00000 0.11684 0.00000 0.00000
|
||
|
15 9PX -0.02018 0.00000 0.00000 0.04711 0.00000
|
||
|
16 9PY 0.00000 -0.02018 0.00000 0.00000 0.04711
|
||
|
17 9PZ 0.00000 0.00000 -0.02289 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00832 0.00000 0.00000
|
||
|
19 10D+1 -0.00556 0.00000 0.00000 0.01242 0.00000
|
||
|
20 10D-1 0.00000 -0.00556 0.00000 0.00000 0.01242
|
||
|
21 10D+2 0.00000 0.00945 0.00000 0.00000 -0.02122
|
||
|
22 10D-2 0.00945 0.00000 0.00000 -0.02122 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00848 0.00000 0.00000
|
||
|
24 11D+1 -0.00639 0.00000 0.00000 0.01455 0.00000
|
||
|
25 11D-1 0.00000 -0.00639 0.00000 0.00000 0.01455
|
||
|
26 11D+2 0.00000 0.00885 0.00000 0.00000 -0.02062
|
||
|
27 11D-2 0.00885 0.00000 0.00000 -0.02062 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
29 12F+1 0.00084 0.00000 0.00000 -0.00173 0.00000
|
||
|
30 12F-1 0.00000 0.00084 0.00000 0.00000 -0.00173
|
||
|
31 12F+2 0.00000 0.00275 0.00000 0.00000 -0.00610
|
||
|
32 12F-2 0.00275 0.00000 0.00000 -0.00610 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00186 0.00000 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00000 0.00301 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.01185 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.02556 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00332 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.01421 0.00000 0.00000
|
||
|
40 6PX 0.00073 0.00000 0.00000 -0.00212 0.00000
|
||
|
41 6PY 0.00000 0.00073 0.00000 0.00000 -0.00212
|
||
|
42 6PZ 0.00000 0.00000 -0.01722 0.00000 0.00000
|
||
|
43 7PX -0.00212 0.00000 0.00000 0.00489 0.00000
|
||
|
44 7PY 0.00000 -0.00212 0.00000 0.00000 0.00489
|
||
|
45 7PZ 0.00000 0.00000 0.04335 0.00000 0.00000
|
||
|
46 8PX -0.00005 0.00000 0.00000 0.00015 0.00000
|
||
|
47 8PY 0.00000 -0.00005 0.00000 0.00000 0.00015
|
||
|
48 8PZ 0.00000 0.00000 0.00490 0.00000 0.00000
|
||
|
49 9PX 0.00006 0.00000 0.00000 -0.00049 0.00000
|
||
|
50 9PY 0.00000 0.00006 0.00000 0.00000 -0.00049
|
||
|
51 9PZ 0.00000 0.00000 0.01999 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00595 0.00000 0.00000
|
||
|
53 10D+1 -0.00139 0.00000 0.00000 0.00380 0.00000
|
||
|
54 10D-1 0.00000 -0.00139 0.00000 0.00000 0.00380
|
||
|
55 10D+2 0.00000 -0.00013 0.00000 0.00000 -0.00029
|
||
|
56 10D-2 -0.00013 0.00000 0.00000 -0.00029 0.00000
|
||
|
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151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 107 108 109 110
|
||
|
106 6D 0 0.00000
|
||
|
107 6D+1 0.00000 0.00000
|
||
|
108 6D-1 0.00000 0.00000 0.00000
|
||
|
109 6D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
110 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
111 6 H 1S 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
112 2S -0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
113 3S -0.00003 -0.00002 0.00001 -0.00001 -0.00002
|
||
|
114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
118 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
120 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
122 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
123 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
125 7 H 1S -0.00002 -0.00005 0.00003 0.00000 0.00000
|
||
|
126 2S -0.00003 -0.00009 0.00005 0.00000 0.00000
|
||
|
127 3S -0.00005 -0.00006 0.00004 0.00001 -0.00002
|
||
|
128 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
129 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
130 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
131 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
132 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
133 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
134 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
138 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
139 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
140 2S -0.00001 0.00000 0.00000 0.00000 0.00001
|
||
|
141 3S -0.00003 -0.00001 0.00001 0.00002 0.00000
|
||
|
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 112 113 114 115
|
||
|
111 6 H 1S 0.03313
|
||
|
112 2S 0.05338 0.08604
|
||
|
113 3S 0.03203 0.05165 0.03253
|
||
|
114 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
115 4PY 0.00160 0.00258 0.00148 0.00000 0.00008
|
||
|
116 4PZ 0.00060 0.00096 0.00051 0.00000 0.00003
|
||
|
117 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
118 5PY 0.00130 0.00211 0.00104 0.00000 0.00008
|
||
|
119 5PZ 0.00067 0.00107 0.00046 0.00000 0.00004
|
||
|
120 6D 0 -0.00012 -0.00020 -0.00011 0.00000 -0.00001
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
122 6D-1 0.00027 0.00043 0.00022 0.00000 0.00001
|
||
|
123 6D+2 -0.00032 -0.00052 -0.00027 0.00000 -0.00002
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
125 7 H 1S -0.00385 -0.00578 -0.00529 -0.00017 0.00003
|
||
|
126 2S -0.00578 -0.00863 -0.00806 -0.00027 0.00006
|
||
|
127 3S -0.00529 -0.00806 -0.00521 -0.00017 -0.00010
|
||
|
128 4PX -0.00006 -0.00008 -0.00017 -0.00001 0.00001
|
||
|
129 4PY -0.00016 -0.00026 -0.00009 0.00000 -0.00001
|
||
|
130 4PZ -0.00013 -0.00021 -0.00022 0.00000 0.00000
|
||
|
131 5PX 0.00015 0.00028 -0.00007 0.00000 0.00003
|
||
|
132 5PY -0.00143 -0.00231 -0.00131 0.00001 -0.00007
|
||
|
133 5PZ -0.00029 -0.00048 -0.00051 0.00000 -0.00001
|
||
|
134 6D 0 -0.00014 -0.00023 -0.00013 0.00000 -0.00001
|
||
|
135 6D+1 -0.00003 -0.00005 -0.00007 0.00000 0.00000
|
||
|
136 6D-1 -0.00003 -0.00005 0.00000 0.00000 0.00000
|
||
|
137 6D+2 -0.00015 -0.00024 -0.00018 0.00000 0.00000
|
||
|
138 6D-2 -0.00025 -0.00041 -0.00021 0.00000 -0.00002
|
||
|
139 8 H 1S -0.00385 -0.00578 -0.00529 0.00017 0.00003
|
||
|
140 2S -0.00578 -0.00863 -0.00806 0.00027 0.00006
|
||
|
141 3S -0.00529 -0.00806 -0.00521 0.00017 -0.00010
|
||
|
142 4PX 0.00006 0.00008 0.00017 -0.00001 -0.00001
|
||
|
143 4PY -0.00016 -0.00026 -0.00009 0.00000 -0.00001
|
||
|
144 4PZ -0.00013 -0.00021 -0.00022 0.00000 0.00000
|
||
|
145 5PX -0.00015 -0.00028 0.00007 0.00000 -0.00003
|
||
|
146 5PY -0.00143 -0.00231 -0.00131 -0.00001 -0.00007
|
||
|
147 5PZ -0.00029 -0.00048 -0.00051 0.00000 -0.00001
|
||
|
148 6D 0 -0.00014 -0.00023 -0.00013 0.00000 -0.00001
|
||
|
149 6D+1 0.00003 0.00005 0.00007 0.00000 0.00000
|
||
|
150 6D-1 -0.00003 -0.00005 0.00000 0.00000 0.00000
|
||
|
151 6D+2 -0.00015 -0.00024 -0.00018 0.00000 0.00000
|
||
|
152 6D-2 0.00025 0.00041 0.00021 0.00000 0.00002
|
||
|
116 117 118 119 120
|
||
|
116 4PZ 0.00001
|
||
|
117 5PX 0.00000 0.00007
|
||
|
118 5PY 0.00002 0.00000 0.00013
|
||
|
119 5PZ 0.00002 0.00000 0.00003 0.00005
|
||
|
120 6D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
122 6D-1 0.00001 0.00000 0.00001 0.00001 0.00000
|
||
|
123 6D+2 -0.00001 0.00000 -0.00003 -0.00001 0.00000
|
||
|
124 6D-2 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
125 7 H 1S -0.00013 -0.00117 0.00085 -0.00029 -0.00014
|
||
|
126 2S -0.00021 -0.00187 0.00140 -0.00048 -0.00023
|
||
|
127 3S -0.00022 -0.00117 0.00060 -0.00051 -0.00013
|
||
|
128 4PX 0.00000 -0.00004 0.00005 -0.00001 -0.00001
|
||
|
129 4PY 0.00000 0.00003 -0.00003 0.00000 0.00000
|
||
|
130 4PZ 0.00000 -0.00002 0.00002 0.00001 0.00000
|
||
|
131 5PX 0.00000 0.00001 0.00010 0.00000 -0.00001
|
||
|
132 5PY -0.00003 0.00004 -0.00007 -0.00003 0.00001
|
||
|
133 5PZ 0.00001 -0.00003 0.00001 0.00003 0.00000
|
||
|
134 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
135 6D+1 0.00000 -0.00001 0.00001 0.00000 0.00000
|
||
|
136 6D-1 0.00000 0.00001 -0.00001 0.00000 0.00000
|
||
|
137 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
138 6D-2 0.00000 0.00001 -0.00002 -0.00001 0.00000
|
||
|
139 8 H 1S -0.00013 0.00117 0.00085 -0.00029 -0.00014
|
||
|
140 2S -0.00021 0.00187 0.00140 -0.00048 -0.00023
|
||
|
141 3S -0.00022 0.00117 0.00060 -0.00051 -0.00013
|
||
|
142 4PX 0.00000 -0.00004 -0.00005 0.00001 0.00001
|
||
|
143 4PY 0.00000 -0.00003 -0.00003 0.00000 0.00000
|
||
|
144 4PZ 0.00000 0.00002 0.00002 0.00001 0.00000
|
||
|
145 5PX 0.00000 0.00001 -0.00010 0.00000 0.00001
|
||
|
146 5PY -0.00003 -0.00004 -0.00007 -0.00003 0.00001
|
||
|
147 5PZ 0.00001 0.00003 0.00001 0.00003 0.00000
|
||
|
148 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
149 6D+1 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
||
|
150 6D-1 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
||
|
151 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
152 6D-2 0.00000 0.00001 0.00002 0.00001 0.00000
|
||
|
121 122 123 124 125
|
||
|
121 6D+1 0.00000
|
||
|
122 6D-1 0.00000 0.00000
|
||
|
123 6D+2 0.00000 0.00000 0.00001
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
125 7 H 1S -0.00004 -0.00001 -0.00014 -0.00026 0.03313
|
||
|
126 2S -0.00007 -0.00002 -0.00023 -0.00042 0.05338
|
||
|
127 3S -0.00004 -0.00006 -0.00009 -0.00026 0.03203
|
||
|
128 4PX 0.00000 0.00000 -0.00001 -0.00001 0.00138
|
||
|
129 4PY 0.00000 0.00000 0.00001 0.00001 -0.00080
|
||
|
130 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00060
|
||
|
131 5PX 0.00000 0.00001 -0.00002 0.00000 0.00112
|
||
|
132 5PY 0.00000 -0.00001 0.00002 0.00001 -0.00065
|
||
|
133 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00067
|
||
|
134 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00012
|
||
|
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00023
|
||
|
136 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00016
|
||
|
138 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00027
|
||
|
139 8 H 1S 0.00004 -0.00001 -0.00014 0.00026 -0.00385
|
||
|
140 2S 0.00007 -0.00002 -0.00023 0.00042 -0.00578
|
||
|
141 3S 0.00004 -0.00006 -0.00009 0.00026 -0.00529
|
||
|
142 4PX 0.00000 0.00000 0.00001 -0.00001 -0.00011
|
||
|
143 4PY 0.00000 0.00000 0.00001 -0.00001 0.00013
|
||
|
144 4PZ 0.00000 0.00000 0.00000 0.00001 -0.00013
|
||
|
145 5PX 0.00000 -0.00001 0.00002 0.00000 -0.00132
|
||
|
146 5PY 0.00000 -0.00001 0.00002 -0.00001 0.00058
|
||
|
147 5PZ 0.00000 0.00000 0.00000 0.00001 -0.00029
|
||
|
148 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00014
|
||
|
149 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00030
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
126 127 128 129 130
|
||
|
126 2S 0.08604
|
||
|
127 3S 0.05165 0.03253
|
||
|
128 4PX 0.00223 0.00128 0.00006
|
||
|
129 4PY -0.00129 -0.00074 -0.00003 0.00002
|
||
|
130 4PZ 0.00096 0.00051 0.00003 -0.00002 0.00001
|
||
|
131 5PX 0.00183 0.00090 0.00006 -0.00003 0.00002
|
||
|
132 5PY -0.00106 -0.00052 -0.00003 0.00003 -0.00001
|
||
|
133 5PZ 0.00107 0.00046 0.00003 -0.00002 0.00002
|
||
|
134 6D 0 -0.00020 -0.00011 -0.00001 0.00000 0.00000
|
||
|
135 6D+1 0.00037 0.00019 0.00001 -0.00001 0.00001
|
||
|
136 6D-1 -0.00022 -0.00011 -0.00001 0.00000 0.00000
|
||
|
137 6D+2 0.00026 0.00013 0.00001 0.00000 0.00000
|
||
|
138 6D-2 -0.00045 -0.00023 -0.00001 0.00001 -0.00001
|
||
|
139 8 H 1S -0.00578 -0.00529 0.00011 0.00013 -0.00013
|
||
|
140 2S -0.00863 -0.00806 0.00019 0.00020 -0.00021
|
||
|
141 3S -0.00806 -0.00521 -0.00001 0.00020 -0.00022
|
||
|
142 4PX -0.00019 0.00001 -0.00002 0.00000 0.00000
|
||
|
143 4PY 0.00020 0.00020 0.00000 0.00000 0.00000
|
||
|
144 4PZ -0.00021 -0.00022 0.00000 0.00000 0.00000
|
||
|
145 5PX -0.00214 -0.00110 -0.00007 0.00004 -0.00002
|
||
|
146 5PY 0.00092 0.00072 0.00001 0.00000 0.00001
|
||
|
147 5PZ -0.00048 -0.00051 0.00000 0.00001 0.00001
|
||
|
148 6D 0 -0.00023 -0.00013 -0.00001 0.00000 0.00000
|
||
|
149 6D+1 -0.00002 0.00003 0.00000 0.00000 0.00000
|
||
|
150 6D-1 0.00007 0.00007 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00048 0.00027 0.00001 -0.00001 0.00001
|
||
|
152 6D-2 -0.00001 -0.00005 0.00000 0.00000 0.00000
|
||
|
131 132 133 134 135
|
||
|
131 5PX 0.00012
|
||
|
132 5PY -0.00002 0.00009
|
||
|
133 5PZ 0.00002 -0.00001 0.00005
|
||
|
134 6D 0 -0.00001 0.00001 0.00000 0.00000
|
||
|
135 6D+1 0.00001 -0.00001 0.00001 0.00000 0.00000
|
||
|
136 6D-1 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
||
|
137 6D+2 0.00002 0.00001 0.00000 0.00000 0.00000
|
||
|
138 6D-2 -0.00002 0.00002 -0.00001 0.00000 0.00000
|
||
|
139 8 H 1S 0.00132 0.00058 -0.00029 -0.00014 0.00001
|
||
|
140 2S 0.00214 0.00092 -0.00048 -0.00023 0.00002
|
||
|
141 3S 0.00110 0.00072 -0.00051 -0.00013 -0.00003
|
||
|
142 4PX -0.00007 -0.00001 0.00000 0.00001 0.00000
|
||
|
143 4PY -0.00004 0.00000 0.00001 0.00000 0.00000
|
||
|
144 4PZ 0.00002 0.00001 0.00001 0.00000 0.00000
|
||
|
145 5PX -0.00011 0.00003 -0.00003 0.00001 -0.00001
|
||
|
146 5PY -0.00003 0.00005 0.00002 0.00001 0.00000
|
||
|
147 5PZ 0.00003 0.00002 0.00003 0.00000 0.00000
|
||
|
148 6D 0 -0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
149 6D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
150 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00002 0.00000 0.00001 0.00000 0.00000
|
||
|
152 6D-2 0.00002 -0.00001 0.00000 0.00000 0.00000
|
||
|
136 137 138 139 140
|
||
|
136 6D-1 0.00000
|
||
|
137 6D+2 0.00000 0.00000
|
||
|
138 6D-2 0.00000 0.00000 0.00001
|
||
|
139 8 H 1S 0.00004 0.00030 0.00001 0.03313
|
||
|
140 2S 0.00007 0.00048 0.00001 0.05338 0.08604
|
||
|
141 3S 0.00007 0.00027 0.00005 0.03203 0.05165
|
||
|
142 4PX 0.00000 -0.00001 0.00000 -0.00138 -0.00223
|
||
|
143 4PY 0.00000 -0.00001 0.00000 -0.00080 -0.00129
|
||
|
144 4PZ 0.00000 0.00001 0.00000 0.00060 0.00096
|
||
|
145 5PX 0.00001 -0.00002 0.00002 -0.00112 -0.00183
|
||
|
146 5PY 0.00000 0.00000 0.00001 -0.00065 -0.00106
|
||
|
147 5PZ 0.00000 0.00001 0.00000 0.00067 0.00107
|
||
|
148 6D 0 0.00000 0.00000 0.00000 -0.00012 -0.00020
|
||
|
149 6D+1 0.00000 0.00000 0.00000 -0.00023 -0.00037
|
||
|
150 6D-1 0.00000 0.00000 0.00000 -0.00013 -0.00022
|
||
|
151 6D+2 0.00000 0.00000 0.00000 0.00016 0.00026
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00027 0.00045
|
||
|
141 142 143 144 145
|
||
|
141 3S 0.03253
|
||
|
142 4PX -0.00128 0.00006
|
||
|
143 4PY -0.00074 0.00003 0.00002
|
||
|
144 4PZ 0.00051 -0.00003 -0.00002 0.00001
|
||
|
145 5PX -0.00090 0.00006 0.00003 -0.00002 0.00012
|
||
|
146 5PY -0.00052 0.00003 0.00003 -0.00001 0.00002
|
||
|
147 5PZ 0.00046 -0.00003 -0.00002 0.00002 -0.00002
|
||
|
148 6D 0 -0.00011 0.00001 0.00000 0.00000 0.00001
|
||
|
149 6D+1 -0.00019 0.00001 0.00001 -0.00001 0.00001
|
||
|
150 6D-1 -0.00011 0.00001 0.00000 0.00000 0.00001
|
||
|
151 6D+2 0.00013 -0.00001 0.00000 0.00000 -0.00002
|
||
|
152 6D-2 0.00023 -0.00001 -0.00001 0.00001 -0.00002
|
||
|
146 147 148 149 150
|
||
|
146 5PY 0.00009
|
||
|
147 5PZ -0.00001 0.00005
|
||
|
148 6D 0 0.00001 0.00000 0.00000
|
||
|
149 6D+1 0.00001 -0.00001 0.00000 0.00000
|
||
|
150 6D-1 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
152 6D-2 -0.00002 0.00001 0.00000 0.00000 0.00000
|
||
|
151 152
|
||
|
151 6D+2 0.00000
|
||
|
152 6D-2 0.00000 0.00001
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07871
|
||
|
2 2S -0.28756 1.05438
|
||
|
3 3S 0.03033 -0.11551 0.20937
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147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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||
|
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 112 113 114 115
|
||
|
111 6 H 1S 0.03313
|
||
|
112 2S 0.05338 0.08604
|
||
|
113 3S 0.03203 0.05165 0.03253
|
||
|
114 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
115 4PY 0.00160 0.00258 0.00148 0.00000 0.00008
|
||
|
116 4PZ 0.00060 0.00096 0.00051 0.00000 0.00003
|
||
|
117 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
118 5PY 0.00130 0.00211 0.00104 0.00000 0.00008
|
||
|
119 5PZ 0.00067 0.00107 0.00046 0.00000 0.00004
|
||
|
120 6D 0 -0.00012 -0.00020 -0.00011 0.00000 -0.00001
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
122 6D-1 0.00027 0.00043 0.00022 0.00000 0.00001
|
||
|
123 6D+2 -0.00032 -0.00052 -0.00027 0.00000 -0.00002
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
125 7 H 1S -0.00385 -0.00578 -0.00529 -0.00017 0.00003
|
||
|
126 2S -0.00578 -0.00863 -0.00806 -0.00027 0.00006
|
||
|
127 3S -0.00529 -0.00806 -0.00521 -0.00017 -0.00010
|
||
|
128 4PX -0.00006 -0.00008 -0.00017 -0.00001 0.00001
|
||
|
129 4PY -0.00016 -0.00026 -0.00009 0.00000 -0.00001
|
||
|
130 4PZ -0.00013 -0.00021 -0.00022 0.00000 0.00000
|
||
|
131 5PX 0.00015 0.00028 -0.00007 0.00000 0.00003
|
||
|
132 5PY -0.00143 -0.00231 -0.00131 0.00001 -0.00007
|
||
|
133 5PZ -0.00029 -0.00048 -0.00051 0.00000 -0.00001
|
||
|
134 6D 0 -0.00014 -0.00023 -0.00013 0.00000 -0.00001
|
||
|
135 6D+1 -0.00003 -0.00005 -0.00007 0.00000 0.00000
|
||
|
136 6D-1 -0.00003 -0.00005 0.00000 0.00000 0.00000
|
||
|
137 6D+2 -0.00015 -0.00024 -0.00018 0.00000 0.00000
|
||
|
138 6D-2 -0.00025 -0.00041 -0.00021 0.00000 -0.00002
|
||
|
139 8 H 1S -0.00385 -0.00578 -0.00529 0.00017 0.00003
|
||
|
140 2S -0.00578 -0.00863 -0.00806 0.00027 0.00006
|
||
|
141 3S -0.00529 -0.00806 -0.00521 0.00017 -0.00010
|
||
|
142 4PX 0.00006 0.00008 0.00017 -0.00001 -0.00001
|
||
|
143 4PY -0.00016 -0.00026 -0.00009 0.00000 -0.00001
|
||
|
144 4PZ -0.00013 -0.00021 -0.00022 0.00000 0.00000
|
||
|
145 5PX -0.00015 -0.00028 0.00007 0.00000 -0.00003
|
||
|
146 5PY -0.00143 -0.00231 -0.00131 -0.00001 -0.00007
|
||
|
147 5PZ -0.00029 -0.00048 -0.00051 0.00000 -0.00001
|
||
|
148 6D 0 -0.00014 -0.00023 -0.00013 0.00000 -0.00001
|
||
|
149 6D+1 0.00003 0.00005 0.00007 0.00000 0.00000
|
||
|
150 6D-1 -0.00003 -0.00005 0.00000 0.00000 0.00000
|
||
|
151 6D+2 -0.00015 -0.00024 -0.00018 0.00000 0.00000
|
||
|
152 6D-2 0.00025 0.00041 0.00021 0.00000 0.00002
|
||
|
116 117 118 119 120
|
||
|
116 4PZ 0.00001
|
||
|
117 5PX 0.00000 0.00007
|
||
|
118 5PY 0.00002 0.00000 0.00013
|
||
|
119 5PZ 0.00002 0.00000 0.00003 0.00005
|
||
|
120 6D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
122 6D-1 0.00001 0.00000 0.00001 0.00001 0.00000
|
||
|
123 6D+2 -0.00001 0.00000 -0.00003 -0.00001 0.00000
|
||
|
124 6D-2 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
125 7 H 1S -0.00013 -0.00117 0.00085 -0.00029 -0.00014
|
||
|
126 2S -0.00021 -0.00187 0.00140 -0.00048 -0.00023
|
||
|
127 3S -0.00022 -0.00117 0.00060 -0.00051 -0.00013
|
||
|
128 4PX 0.00000 -0.00004 0.00005 -0.00001 -0.00001
|
||
|
129 4PY 0.00000 0.00003 -0.00003 0.00000 0.00000
|
||
|
130 4PZ 0.00000 -0.00002 0.00002 0.00001 0.00000
|
||
|
131 5PX 0.00000 0.00001 0.00010 0.00000 -0.00001
|
||
|
132 5PY -0.00003 0.00004 -0.00007 -0.00003 0.00001
|
||
|
133 5PZ 0.00001 -0.00003 0.00001 0.00003 0.00000
|
||
|
134 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
135 6D+1 0.00000 -0.00001 0.00001 0.00000 0.00000
|
||
|
136 6D-1 0.00000 0.00001 -0.00001 0.00000 0.00000
|
||
|
137 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
138 6D-2 0.00000 0.00001 -0.00002 -0.00001 0.00000
|
||
|
139 8 H 1S -0.00013 0.00117 0.00085 -0.00029 -0.00014
|
||
|
140 2S -0.00021 0.00187 0.00140 -0.00048 -0.00023
|
||
|
141 3S -0.00022 0.00117 0.00060 -0.00051 -0.00013
|
||
|
142 4PX 0.00000 -0.00004 -0.00005 0.00001 0.00001
|
||
|
143 4PY 0.00000 -0.00003 -0.00003 0.00000 0.00000
|
||
|
144 4PZ 0.00000 0.00002 0.00002 0.00001 0.00000
|
||
|
145 5PX 0.00000 0.00001 -0.00010 0.00000 0.00001
|
||
|
146 5PY -0.00003 -0.00004 -0.00007 -0.00003 0.00001
|
||
|
147 5PZ 0.00001 0.00003 0.00001 0.00003 0.00000
|
||
|
148 6D 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
149 6D+1 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
||
|
150 6D-1 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
||
|
151 6D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
152 6D-2 0.00000 0.00001 0.00002 0.00001 0.00000
|
||
|
121 122 123 124 125
|
||
|
121 6D+1 0.00000
|
||
|
122 6D-1 0.00000 0.00000
|
||
|
123 6D+2 0.00000 0.00000 0.00001
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
125 7 H 1S -0.00004 -0.00001 -0.00014 -0.00026 0.03313
|
||
|
126 2S -0.00007 -0.00002 -0.00023 -0.00042 0.05338
|
||
|
127 3S -0.00004 -0.00006 -0.00009 -0.00026 0.03203
|
||
|
128 4PX 0.00000 0.00000 -0.00001 -0.00001 0.00138
|
||
|
129 4PY 0.00000 0.00000 0.00001 0.00001 -0.00080
|
||
|
130 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00060
|
||
|
131 5PX 0.00000 0.00001 -0.00002 0.00000 0.00112
|
||
|
132 5PY 0.00000 -0.00001 0.00002 0.00001 -0.00065
|
||
|
133 5PZ 0.00000 0.00000 0.00000 -0.00001 0.00067
|
||
|
134 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00012
|
||
|
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00023
|
||
|
136 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00016
|
||
|
138 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00027
|
||
|
139 8 H 1S 0.00004 -0.00001 -0.00014 0.00026 -0.00385
|
||
|
140 2S 0.00007 -0.00002 -0.00023 0.00042 -0.00578
|
||
|
141 3S 0.00004 -0.00006 -0.00009 0.00026 -0.00529
|
||
|
142 4PX 0.00000 0.00000 0.00001 -0.00001 -0.00011
|
||
|
143 4PY 0.00000 0.00000 0.00001 -0.00001 0.00013
|
||
|
144 4PZ 0.00000 0.00000 0.00000 0.00001 -0.00013
|
||
|
145 5PX 0.00000 -0.00001 0.00002 0.00000 -0.00132
|
||
|
146 5PY 0.00000 -0.00001 0.00002 -0.00001 0.00058
|
||
|
147 5PZ 0.00000 0.00000 0.00000 0.00001 -0.00029
|
||
|
148 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00014
|
||
|
149 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00030
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
126 127 128 129 130
|
||
|
126 2S 0.08604
|
||
|
127 3S 0.05165 0.03253
|
||
|
128 4PX 0.00223 0.00128 0.00006
|
||
|
129 4PY -0.00129 -0.00074 -0.00003 0.00002
|
||
|
130 4PZ 0.00096 0.00051 0.00003 -0.00002 0.00001
|
||
|
131 5PX 0.00183 0.00090 0.00006 -0.00003 0.00002
|
||
|
132 5PY -0.00106 -0.00052 -0.00003 0.00003 -0.00001
|
||
|
133 5PZ 0.00107 0.00046 0.00003 -0.00002 0.00002
|
||
|
134 6D 0 -0.00020 -0.00011 -0.00001 0.00000 0.00000
|
||
|
135 6D+1 0.00037 0.00019 0.00001 -0.00001 0.00001
|
||
|
136 6D-1 -0.00022 -0.00011 -0.00001 0.00000 0.00000
|
||
|
137 6D+2 0.00026 0.00013 0.00001 0.00000 0.00000
|
||
|
138 6D-2 -0.00045 -0.00023 -0.00001 0.00001 -0.00001
|
||
|
139 8 H 1S -0.00578 -0.00529 0.00011 0.00013 -0.00013
|
||
|
140 2S -0.00863 -0.00806 0.00019 0.00020 -0.00021
|
||
|
141 3S -0.00806 -0.00521 -0.00001 0.00020 -0.00022
|
||
|
142 4PX -0.00019 0.00001 -0.00002 0.00000 0.00000
|
||
|
143 4PY 0.00020 0.00020 0.00000 0.00000 0.00000
|
||
|
144 4PZ -0.00021 -0.00022 0.00000 0.00000 0.00000
|
||
|
145 5PX -0.00214 -0.00110 -0.00007 0.00004 -0.00002
|
||
|
146 5PY 0.00092 0.00072 0.00001 0.00000 0.00001
|
||
|
147 5PZ -0.00048 -0.00051 0.00000 0.00001 0.00001
|
||
|
148 6D 0 -0.00023 -0.00013 -0.00001 0.00000 0.00000
|
||
|
149 6D+1 -0.00002 0.00003 0.00000 0.00000 0.00000
|
||
|
150 6D-1 0.00007 0.00007 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00048 0.00027 0.00001 -0.00001 0.00001
|
||
|
152 6D-2 -0.00001 -0.00005 0.00000 0.00000 0.00000
|
||
|
131 132 133 134 135
|
||
|
131 5PX 0.00012
|
||
|
132 5PY -0.00002 0.00009
|
||
|
133 5PZ 0.00002 -0.00001 0.00005
|
||
|
134 6D 0 -0.00001 0.00001 0.00000 0.00000
|
||
|
135 6D+1 0.00001 -0.00001 0.00001 0.00000 0.00000
|
||
|
136 6D-1 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
||
|
137 6D+2 0.00002 0.00001 0.00000 0.00000 0.00000
|
||
|
138 6D-2 -0.00002 0.00002 -0.00001 0.00000 0.00000
|
||
|
139 8 H 1S 0.00132 0.00058 -0.00029 -0.00014 0.00001
|
||
|
140 2S 0.00214 0.00092 -0.00048 -0.00023 0.00002
|
||
|
141 3S 0.00110 0.00072 -0.00051 -0.00013 -0.00003
|
||
|
142 4PX -0.00007 -0.00001 0.00000 0.00001 0.00000
|
||
|
143 4PY -0.00004 0.00000 0.00001 0.00000 0.00000
|
||
|
144 4PZ 0.00002 0.00001 0.00001 0.00000 0.00000
|
||
|
145 5PX -0.00011 0.00003 -0.00003 0.00001 -0.00001
|
||
|
146 5PY -0.00003 0.00005 0.00002 0.00001 0.00000
|
||
|
147 5PZ 0.00003 0.00002 0.00003 0.00000 0.00000
|
||
|
148 6D 0 -0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
149 6D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
150 6D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00002 0.00000 0.00001 0.00000 0.00000
|
||
|
152 6D-2 0.00002 -0.00001 0.00000 0.00000 0.00000
|
||
|
136 137 138 139 140
|
||
|
136 6D-1 0.00000
|
||
|
137 6D+2 0.00000 0.00000
|
||
|
138 6D-2 0.00000 0.00000 0.00001
|
||
|
139 8 H 1S 0.00004 0.00030 0.00001 0.03313
|
||
|
140 2S 0.00007 0.00048 0.00001 0.05338 0.08604
|
||
|
141 3S 0.00007 0.00027 0.00005 0.03203 0.05165
|
||
|
142 4PX 0.00000 -0.00001 0.00000 -0.00138 -0.00223
|
||
|
143 4PY 0.00000 -0.00001 0.00000 -0.00080 -0.00129
|
||
|
144 4PZ 0.00000 0.00001 0.00000 0.00060 0.00096
|
||
|
145 5PX 0.00001 -0.00002 0.00002 -0.00112 -0.00183
|
||
|
146 5PY 0.00000 0.00000 0.00001 -0.00065 -0.00106
|
||
|
147 5PZ 0.00000 0.00001 0.00000 0.00067 0.00107
|
||
|
148 6D 0 0.00000 0.00000 0.00000 -0.00012 -0.00020
|
||
|
149 6D+1 0.00000 0.00000 0.00000 -0.00023 -0.00037
|
||
|
150 6D-1 0.00000 0.00000 0.00000 -0.00013 -0.00022
|
||
|
151 6D+2 0.00000 0.00000 0.00000 0.00016 0.00026
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00027 0.00045
|
||
|
141 142 143 144 145
|
||
|
141 3S 0.03253
|
||
|
142 4PX -0.00128 0.00006
|
||
|
143 4PY -0.00074 0.00003 0.00002
|
||
|
144 4PZ 0.00051 -0.00003 -0.00002 0.00001
|
||
|
145 5PX -0.00090 0.00006 0.00003 -0.00002 0.00012
|
||
|
146 5PY -0.00052 0.00003 0.00003 -0.00001 0.00002
|
||
|
147 5PZ 0.00046 -0.00003 -0.00002 0.00002 -0.00002
|
||
|
148 6D 0 -0.00011 0.00001 0.00000 0.00000 0.00001
|
||
|
149 6D+1 -0.00019 0.00001 0.00001 -0.00001 0.00001
|
||
|
150 6D-1 -0.00011 0.00001 0.00000 0.00000 0.00001
|
||
|
151 6D+2 0.00013 -0.00001 0.00000 0.00000 -0.00002
|
||
|
152 6D-2 0.00023 -0.00001 -0.00001 0.00001 -0.00002
|
||
|
146 147 148 149 150
|
||
|
146 5PY 0.00009
|
||
|
147 5PZ -0.00001 0.00005
|
||
|
148 6D 0 0.00001 0.00000 0.00000
|
||
|
149 6D+1 0.00001 -0.00001 0.00000 0.00000
|
||
|
150 6D-1 0.00001 -0.00001 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
152 6D-2 -0.00002 0.00001 0.00000 0.00000 0.00000
|
||
|
151 152
|
||
|
151 6D+2 0.00000
|
||
|
152 6D-2 0.00000 0.00001
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 2.15741
|
||
|
2 2S -0.15386 2.10876
|
||
|
3 3S -0.00204 -0.02895 0.41875
|
||
|
4 4S -0.00280 0.05340 0.03441 0.01086
|
||
|
5 5S 0.00047 -0.01401 0.12842 0.01084 0.05788
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 Si 1S 0.00000 0.00000 0.00001 0.00000 0.00002
|
||
|
36 2S 0.00000 0.00000 -0.00030 0.00000 -0.00042
|
||
|
37 3S 0.00001 -0.00030 0.00874 0.00028 0.00351
|
||
|
38 4S 0.00000 0.00000 0.00028 0.00000 0.00006
|
||
|
39 5S 0.00002 -0.00042 0.00351 0.00006 0.00254
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 -0.00040 0.00000 -0.00040
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00004 -0.00135 0.02877 0.00154 0.01904
|
||
|
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|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 107 108 109 110
|
||
|
106 6D 0 0.00000
|
||
|
107 6D+1 0.00000 0.00001
|
||
|
108 6D-1 0.00000 0.00000 0.00000
|
||
|
109 6D+2 0.00000 0.00000 0.00000 0.00001
|
||
|
110 6D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
111 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
112 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
113 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
117 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
118 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
120 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
122 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
123 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
125 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
126 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
127 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
128 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
129 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
130 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
131 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
132 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
133 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
134 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
138 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
139 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
140 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
141 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
111 112 113 114 115
|
||
|
111 6 H 1S 0.06626
|
||
|
112 2S 0.07541 0.17207
|
||
|
113 3S 0.02393 0.08149 0.06506
|
||
|
114 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
115 4PY 0.00000 0.00000 0.00000 0.00000 0.00016
|
||
|
116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
117 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
118 5PY 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
119 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
120 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
122 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
123 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
125 7 H 1S 0.00000 -0.00004 -0.00055 0.00000 0.00000
|
||
|
126 2S -0.00004 -0.00059 -0.00252 0.00000 0.00000
|
||
|
127 3S -0.00055 -0.00252 -0.00359 0.00001 -0.00001
|
||
|
128 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
129 4PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
130 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
131 5PX 0.00000 0.00002 -0.00001 0.00000 0.00000
|
||
|
132 5PY 0.00002 0.00026 0.00037 0.00000 0.00000
|
||
|
133 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
134 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
138 6D-2 0.00000 0.00001 0.00001 0.00000 0.00000
|
||
|
139 8 H 1S 0.00000 -0.00004 -0.00055 0.00000 0.00000
|
||
|
140 2S -0.00004 -0.00059 -0.00252 0.00000 0.00000
|
||
|
141 3S -0.00055 -0.00252 -0.00359 0.00001 -0.00001
|
||
|
142 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
143 4PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 5PX 0.00000 0.00002 -0.00001 0.00000 0.00000
|
||
|
146 5PY 0.00002 0.00026 0.00037 0.00000 0.00000
|
||
|
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
152 6D-2 0.00000 0.00001 0.00001 0.00000 0.00000
|
||
|
116 117 118 119 120
|
||
|
116 4PZ 0.00003
|
||
|
117 5PX 0.00000 0.00015
|
||
|
118 5PY 0.00000 0.00000 0.00026
|
||
|
119 5PZ 0.00003 0.00000 0.00000 0.00010
|
||
|
120 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
122 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
123 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
125 7 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000
|
||
|
126 2S 0.00000 0.00012 0.00016 0.00000 0.00000
|
||
|
127 3S 0.00000 0.00019 0.00017 0.00000 0.00000
|
||
|
128 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
129 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
130 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
131 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
132 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
133 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
134 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
138 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
139 8 H 1S 0.00000 0.00001 0.00001 0.00000 0.00000
|
||
|
140 2S 0.00000 0.00012 0.00016 0.00000 0.00000
|
||
|
141 3S 0.00000 0.00019 0.00017 0.00000 0.00000
|
||
|
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
146 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
121 122 123 124 125
|
||
|
121 6D+1 0.00000
|
||
|
122 6D-1 0.00000 0.00001
|
||
|
123 6D+2 0.00000 0.00000 0.00001
|
||
|
124 6D-2 0.00000 0.00000 0.00000 0.00001
|
||
|
125 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.06626
|
||
|
126 2S 0.00000 0.00000 0.00000 0.00001 0.07541
|
||
|
127 3S 0.00000 0.00000 0.00000 0.00001 0.02393
|
||
|
128 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
129 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
130 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
131 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
132 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
133 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
134 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
138 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
139 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
140 2S 0.00000 0.00000 0.00000 0.00001 -0.00004
|
||
|
141 3S 0.00000 0.00000 0.00000 0.00001 -0.00055
|
||
|
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
146 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
126 127 128 129 130
|
||
|
126 2S 0.17207
|
||
|
127 3S 0.08149 0.06506
|
||
|
128 4PX 0.00000 0.00000 0.00012
|
||
|
129 4PY 0.00000 0.00000 0.00000 0.00004
|
||
|
130 4PZ 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
131 5PX 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
132 5PY 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
133 5PZ 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
134 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
138 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
139 8 H 1S -0.00004 -0.00055 0.00000 0.00000 0.00000
|
||
|
140 2S -0.00059 -0.00252 0.00000 0.00000 0.00000
|
||
|
141 3S -0.00252 -0.00359 0.00000 0.00000 0.00000
|
||
|
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 5PX 0.00028 0.00036 0.00000 0.00000 0.00000
|
||
|
146 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
131 132 133 134 135
|
||
|
131 5PX 0.00023
|
||
|
132 5PY 0.00000 0.00018
|
||
|
133 5PZ 0.00000 0.00000 0.00010
|
||
|
134 6D 0 0.00000 0.00000 0.00000 0.00000
|
||
|
135 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
136 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
137 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
138 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
139 8 H 1S 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
140 2S 0.00028 0.00000 0.00000 0.00000 0.00000
|
||
|
141 3S 0.00036 0.00000 0.00000 0.00000 0.00000
|
||
|
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 5PX 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
146 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
136 137 138 139 140
|
||
|
136 6D-1 0.00000
|
||
|
137 6D+2 0.00000 0.00001
|
||
|
138 6D-2 0.00000 0.00000 0.00001
|
||
|
139 8 H 1S 0.00000 0.00000 0.00000 0.06626
|
||
|
140 2S 0.00000 0.00001 0.00000 0.07541 0.17207
|
||
|
141 3S 0.00000 0.00001 0.00000 0.02393 0.08149
|
||
|
142 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
143 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
144 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
145 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
141 142 143 144 145
|
||
|
141 3S 0.06506
|
||
|
142 4PX 0.00000 0.00012
|
||
|
143 4PY 0.00000 0.00000 0.00004
|
||
|
144 4PZ 0.00000 0.00000 0.00000 0.00003
|
||
|
145 5PX 0.00000 0.00008 0.00000 0.00000 0.00023
|
||
|
146 5PY 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
147 5PZ 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
148 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
149 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
146 147 148 149 150
|
||
|
146 5PY 0.00018
|
||
|
147 5PZ 0.00000 0.00010
|
||
|
148 6D 0 0.00000 0.00000 0.00000
|
||
|
149 6D+1 0.00000 0.00000 0.00000 0.00001
|
||
|
150 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
152 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
151 152
|
||
|
151 6D+2 0.00001
|
||
|
152 6D-2 0.00000 0.00001
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Si 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
2 2S 1.94073 0.97036 0.97036 0.00000
|
||
|
3 3S 0.83465 0.41733 0.41733 0.00000
|
||
|
4 4S 0.12648 0.06324 0.06324 0.00000
|
||
|
5 5S 0.27800 0.13900 0.13900 0.00000
|
||
|
6 6PX 1.84365 0.92183 0.92183 0.00000
|
||
|
7 6PY 1.84365 0.92183 0.92183 0.00000
|
||
|
8 6PZ 1.84393 0.92197 0.92197 0.00000
|
||
|
9 7PX 0.54467 0.27234 0.27234 0.00000
|
||
|
10 7PY 0.54467 0.27234 0.27234 0.00000
|
||
|
11 7PZ 0.56012 0.28006 0.28006 0.00000
|
||
|
12 8PX 0.19199 0.09599 0.09599 0.00000
|
||
|
13 8PY 0.19199 0.09599 0.09599 0.00000
|
||
|
14 8PZ 0.19286 0.09643 0.09643 0.00000
|
||
|
15 9PX 0.20654 0.10327 0.10327 0.00000
|
||
|
16 9PY 0.20654 0.10327 0.10327 0.00000
|
||
|
17 9PZ 0.20479 0.10239 0.10239 0.00000
|
||
|
18 10D 0 0.03817 0.01908 0.01908 0.00000
|
||
|
19 10D+1 0.02329 0.01164 0.01164 0.00000
|
||
|
20 10D-1 0.02329 0.01164 0.01164 0.00000
|
||
|
21 10D+2 0.04350 0.02175 0.02175 0.00000
|
||
|
22 10D-2 0.04350 0.02175 0.02175 0.00000
|
||
|
23 11D 0 0.02804 0.01402 0.01402 0.00000
|
||
|
24 11D+1 0.01551 0.00776 0.00776 0.00000
|
||
|
25 11D-1 0.01551 0.00776 0.00776 0.00000
|
||
|
26 11D+2 0.02901 0.01450 0.01450 0.00000
|
||
|
27 11D-2 0.02901 0.01450 0.01450 0.00000
|
||
|
28 12F 0 0.00373 0.00187 0.00187 0.00000
|
||
|
29 12F+1 0.00126 0.00063 0.00063 0.00000
|
||
|
30 12F-1 0.00126 0.00063 0.00063 0.00000
|
||
|
31 12F+2 0.00488 0.00244 0.00244 0.00000
|
||
|
32 12F-2 0.00488 0.00244 0.00244 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00658 0.00329 0.00329 0.00000
|
||
|
35 2 Si 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
36 2S 1.94073 0.97036 0.97036 0.00000
|
||
|
37 3S 0.83465 0.41733 0.41733 0.00000
|
||
|
38 4S 0.12648 0.06324 0.06324 0.00000
|
||
|
39 5S 0.27800 0.13900 0.13900 0.00000
|
||
|
40 6PX 1.84365 0.92183 0.92183 0.00000
|
||
|
41 6PY 1.84365 0.92183 0.92183 0.00000
|
||
|
42 6PZ 1.84393 0.92197 0.92197 0.00000
|
||
|
43 7PX 0.54467 0.27234 0.27234 0.00000
|
||
|
44 7PY 0.54467 0.27234 0.27234 0.00000
|
||
|
45 7PZ 0.56012 0.28006 0.28006 0.00000
|
||
|
46 8PX 0.19199 0.09599 0.09599 0.00000
|
||
|
47 8PY 0.19199 0.09599 0.09599 0.00000
|
||
|
48 8PZ 0.19286 0.09643 0.09643 0.00000
|
||
|
49 9PX 0.20654 0.10327 0.10327 0.00000
|
||
|
50 9PY 0.20654 0.10327 0.10327 0.00000
|
||
|
51 9PZ 0.20479 0.10239 0.10239 0.00000
|
||
|
52 10D 0 0.03817 0.01908 0.01908 0.00000
|
||
|
53 10D+1 0.02329 0.01164 0.01164 0.00000
|
||
|
54 10D-1 0.02329 0.01164 0.01164 0.00000
|
||
|
55 10D+2 0.04350 0.02175 0.02175 0.00000
|
||
|
56 10D-2 0.04350 0.02175 0.02175 0.00000
|
||
|
57 11D 0 0.02804 0.01402 0.01402 0.00000
|
||
|
58 11D+1 0.01551 0.00776 0.00776 0.00000
|
||
|
59 11D-1 0.01551 0.00776 0.00776 0.00000
|
||
|
60 11D+2 0.02901 0.01450 0.01450 0.00000
|
||
|
61 11D-2 0.02901 0.01450 0.01450 0.00000
|
||
|
62 12F 0 0.00373 0.00187 0.00187 0.00000
|
||
|
63 12F+1 0.00126 0.00063 0.00063 0.00000
|
||
|
64 12F-1 0.00126 0.00063 0.00063 0.00000
|
||
|
65 12F+2 0.00488 0.00244 0.00244 0.00000
|
||
|
66 12F-2 0.00488 0.00244 0.00244 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00658 0.00329 0.00329 0.00000
|
||
|
69 3 H 1S 0.23892 0.11946 0.11946 0.00000
|
||
|
70 2S 0.53912 0.26956 0.26956 0.00000
|
||
|
71 3S 0.25155 0.12578 0.12578 0.00000
|
||
|
72 4PX 0.00009 0.00004 0.00004 0.00000
|
||
|
73 4PY 0.00222 0.00111 0.00111 0.00000
|
||
|
74 4PZ 0.00047 0.00024 0.00024 0.00000
|
||
|
75 5PX 0.00253 0.00126 0.00126 0.00000
|
||
|
76 5PY 0.00617 0.00308 0.00308 0.00000
|
||
|
77 5PZ 0.00273 0.00136 0.00136 0.00000
|
||
|
78 6D 0 0.00011 0.00005 0.00005 0.00000
|
||
|
79 6D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
80 6D-1 0.00017 0.00009 0.00009 0.00000
|
||
|
81 6D+2 0.00022 0.00011 0.00011 0.00000
|
||
|
82 6D-2 0.00017 0.00009 0.00009 0.00000
|
||
|
83 4 H 1S 0.23892 0.11946 0.11946 0.00000
|
||
|
84 2S 0.53912 0.26956 0.26956 0.00000
|
||
|
85 3S 0.25155 0.12578 0.12578 0.00000
|
||
|
86 4PX 0.00169 0.00084 0.00084 0.00000
|
||
|
87 4PY 0.00062 0.00031 0.00031 0.00000
|
||
|
88 4PZ 0.00047 0.00024 0.00024 0.00000
|
||
|
89 5PX 0.00526 0.00263 0.00263 0.00000
|
||
|
90 5PY 0.00344 0.00172 0.00172 0.00000
|
||
|
91 5PZ 0.00273 0.00136 0.00136 0.00000
|
||
|
92 6D 0 0.00011 0.00005 0.00005 0.00000
|
||
|
93 6D+1 0.00013 0.00006 0.00006 0.00000
|
||
|
94 6D-1 0.00005 0.00002 0.00002 0.00000
|
||
|
95 6D+2 0.00018 0.00009 0.00009 0.00000
|
||
|
96 6D-2 0.00021 0.00010 0.00010 0.00000
|
||
|
97 5 H 1S 0.23892 0.11946 0.11946 0.00000
|
||
|
98 2S 0.53912 0.26956 0.26956 0.00000
|
||
|
99 3S 0.25155 0.12578 0.12578 0.00000
|
||
|
100 4PX 0.00169 0.00084 0.00084 0.00000
|
||
|
101 4PY 0.00062 0.00031 0.00031 0.00000
|
||
|
102 4PZ 0.00047 0.00024 0.00024 0.00000
|
||
|
103 5PX 0.00526 0.00263 0.00263 0.00000
|
||
|
104 5PY 0.00344 0.00172 0.00172 0.00000
|
||
|
105 5PZ 0.00273 0.00136 0.00136 0.00000
|
||
|
106 6D 0 0.00011 0.00005 0.00005 0.00000
|
||
|
107 6D+1 0.00013 0.00006 0.00006 0.00000
|
||
|
108 6D-1 0.00005 0.00002 0.00002 0.00000
|
||
|
109 6D+2 0.00018 0.00009 0.00009 0.00000
|
||
|
110 6D-2 0.00021 0.00010 0.00010 0.00000
|
||
|
111 6 H 1S 0.23892 0.11946 0.11946 0.00000
|
||
|
112 2S 0.53912 0.26956 0.26956 0.00000
|
||
|
113 3S 0.25155 0.12578 0.12578 0.00000
|
||
|
114 4PX 0.00009 0.00004 0.00004 0.00000
|
||
|
115 4PY 0.00222 0.00111 0.00111 0.00000
|
||
|
116 4PZ 0.00047 0.00024 0.00024 0.00000
|
||
|
117 5PX 0.00253 0.00126 0.00126 0.00000
|
||
|
118 5PY 0.00617 0.00308 0.00308 0.00000
|
||
|
119 5PZ 0.00273 0.00136 0.00136 0.00000
|
||
|
120 6D 0 0.00011 0.00005 0.00005 0.00000
|
||
|
121 6D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
122 6D-1 0.00017 0.00009 0.00009 0.00000
|
||
|
123 6D+2 0.00022 0.00011 0.00011 0.00000
|
||
|
124 6D-2 0.00017 0.00009 0.00009 0.00000
|
||
|
125 7 H 1S 0.23892 0.11946 0.11946 0.00000
|
||
|
126 2S 0.53912 0.26956 0.26956 0.00000
|
||
|
127 3S 0.25155 0.12578 0.12578 0.00000
|
||
|
128 4PX 0.00169 0.00084 0.00084 0.00000
|
||
|
129 4PY 0.00062 0.00031 0.00031 0.00000
|
||
|
130 4PZ 0.00047 0.00024 0.00024 0.00000
|
||
|
131 5PX 0.00526 0.00263 0.00263 0.00000
|
||
|
132 5PY 0.00344 0.00172 0.00172 0.00000
|
||
|
133 5PZ 0.00273 0.00136 0.00136 0.00000
|
||
|
134 6D 0 0.00011 0.00005 0.00005 0.00000
|
||
|
135 6D+1 0.00013 0.00006 0.00006 0.00000
|
||
|
136 6D-1 0.00005 0.00002 0.00002 0.00000
|
||
|
137 6D+2 0.00018 0.00009 0.00009 0.00000
|
||
|
138 6D-2 0.00021 0.00010 0.00010 0.00000
|
||
|
139 8 H 1S 0.23892 0.11946 0.11946 0.00000
|
||
|
140 2S 0.53912 0.26956 0.26956 0.00000
|
||
|
141 3S 0.25155 0.12578 0.12578 0.00000
|
||
|
142 4PX 0.00169 0.00084 0.00084 0.00000
|
||
|
143 4PY 0.00062 0.00031 0.00031 0.00000
|
||
|
144 4PZ 0.00047 0.00024 0.00024 0.00000
|
||
|
145 5PX 0.00526 0.00263 0.00263 0.00000
|
||
|
146 5PY 0.00344 0.00172 0.00172 0.00000
|
||
|
147 5PZ 0.00273 0.00136 0.00136 0.00000
|
||
|
148 6D 0 0.00011 0.00005 0.00005 0.00000
|
||
|
149 6D+1 0.00013 0.00006 0.00006 0.00000
|
||
|
150 6D-1 0.00005 0.00002 0.00002 0.00000
|
||
|
151 6D+2 0.00018 0.00009 0.00009 0.00000
|
||
|
152 6D-2 0.00021 0.00010 0.00010 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4 5 6
|
||
|
1 Si 12.260121 0.421326 0.416426 0.416426 0.416426 -0.021372
|
||
|
2 Si 0.421326 12.260121 -0.021372 -0.021372 -0.021372 0.416426
|
||
|
3 H 0.416426 -0.021372 0.666050 -0.008991 -0.008991 0.000556
|
||
|
4 H 0.416426 -0.021372 -0.008991 0.666050 -0.008991 0.000393
|
||
|
5 H 0.416426 -0.021372 -0.008991 -0.008991 0.666050 0.000393
|
||
|
6 H -0.021372 0.416426 0.000556 0.000393 0.000393 0.666050
|
||
|
7 H -0.021372 0.416426 0.000393 0.000393 0.000556 -0.008991
|
||
|
8 H -0.021372 0.416426 0.000393 0.000556 0.000393 -0.008991
|
||
|
7 8
|
||
|
1 Si -0.021372 -0.021372
|
||
|
2 Si 0.416426 0.416426
|
||
|
3 H 0.000393 0.000393
|
||
|
4 H 0.000393 0.000556
|
||
|
5 H 0.000556 0.000393
|
||
|
6 H -0.008991 -0.008991
|
||
|
7 H 0.666050 -0.008991
|
||
|
8 H -0.008991 0.666050
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3 4 5 6
|
||
|
1 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
2 Si 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
7 8
|
||
|
1 Si 0.000000 0.000000
|
||
|
2 Si 0.000000 0.000000
|
||
|
3 H 0.000000 0.000000
|
||
|
4 H 0.000000 0.000000
|
||
|
5 H 0.000000 0.000000
|
||
|
6 H 0.000000 0.000000
|
||
|
7 H 0.000000 0.000000
|
||
|
8 H 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Si 0.133391 0.000000
|
||
|
2 Si 0.133391 0.000000
|
||
|
3 H -0.044464 0.000000
|
||
|
4 H -0.044464 0.000000
|
||
|
5 H -0.044464 0.000000
|
||
|
6 H -0.044464 0.000000
|
||
|
7 H -0.044464 0.000000
|
||
|
8 H -0.044464 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Si 0.000000 0.000000
|
||
|
2 Si 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 313.8334
|
||
|
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= -31.9288 YY= -31.9288 ZZ= -33.0915
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.3876 YY= 0.3876 ZZ= -0.7751
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -85.6846 YYYY= -85.6846 ZZZZ= -363.1240 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.8252 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -28.5615 XXZZ= -80.5692 YYZZ= -80.5692
|
||
|
XXYZ= 2.8252 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 9.044373104296D+01 E-N=-1.567059021960D+03 KE= 5.813705353390D+02
|
||
|
Symmetry AG KE= 2.657690523634D+02
|
||
|
Symmetry BG KE= 2.607927760354D+01
|
||
|
Symmetry AU KE= 2.600999085082D+01
|
||
|
Symmetry BU KE= 2.635122145212D+02
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -68.775091 92.239821
|
||
|
2 (A2U)--O -68.775089 92.239716
|
||
|
3 (A1G)--O -6.124793 13.234708
|
||
|
4 (A2U)--O -6.124653 13.238262
|
||
|
5 (A1G)--O -4.230903 12.189601
|
||
|
6 (EU)--O -4.230667 12.193297
|
||
|
7 (EU)--O -4.230667 12.193297
|
||
|
8 (EG)--O -4.230587 12.194974
|
||
|
9 (EG)--O -4.230587 12.194974
|
||
|
10 (A2U)--O -4.230225 12.204279
|
||
|
11 (A1G)--O -0.756970 1.090738
|
||
|
12 (A2U)--O -0.679606 1.068855
|
||
|
13 (EU)--O -0.499485 0.811699
|
||
|
14 (EU)--O -0.499485 0.811699
|
||
|
15 (EG)--O -0.473233 0.844664
|
||
|
16 (EG)--O -0.473233 0.844664
|
||
|
17 (A1G)--O -0.405065 1.090019
|
||
|
18 (A2U)--V 0.131058 0.689880
|
||
|
19 (EU)--V 0.132567 0.539047
|
||
|
20 (EU)--V 0.132567 0.539047
|
||
|
21 (A1G)--V 0.147836 0.585283
|
||
|
22 (EG)--V 0.168878 0.425416
|
||
|
23 (EG)--V 0.168878 0.425416
|
||
|
24 (A2U)--V 0.199150 0.680483
|
||
|
25 (A1G)--V 0.261105 0.576471
|
||
|
26 (EU)--V 0.291211 0.642547
|
||
|
27 (EU)--V 0.291211 0.642547
|
||
|
28 (EG)--V 0.318075 0.594256
|
||
|
29 (EG)--V 0.318075 0.594256
|
||
|
30 (EU)--V 0.326255 0.585159
|
||
|
31 (EU)--V 0.326255 0.585159
|
||
|
32 (A2U)--V 0.357249 1.303172
|
||
|
33 (A1G)--V 0.419117 0.704776
|
||
|
34 (EU)--V 0.452144 0.945568
|
||
|
35 (EU)--V 0.452144 0.945568
|
||
|
36 (EG)--V 0.462698 0.991931
|
||
|
37 (EG)--V 0.462698 0.991931
|
||
|
38 (A1G)--V 0.508757 1.317726
|
||
|
39 (EG)--V 0.519673 0.875607
|
||
|
40 (EG)--V 0.519673 0.875607
|
||
|
41 (A2U)--V 0.522132 1.498625
|
||
|
42 (A2U)--V 0.556449 0.832917
|
||
|
43 (EG)--V 0.658051 1.178383
|
||
|
44 (EG)--V 0.658051 1.178383
|
||
|
45 (A1G)--V 0.700358 1.491992
|
||
|
46 (A2U)--V 0.828725 1.749265
|
||
|
47 (A1U)--V 0.845595 1.067434
|
||
|
48 (A2G)--V 0.851481 1.066114
|
||
|
49 (EU)--V 0.854645 1.393501
|
||
|
50 (EU)--V 0.854645 1.393501
|
||
|
51 (EU)--V 0.960524 1.304431
|
||
|
52 (EU)--V 0.960524 1.304431
|
||
|
53 (EG)--V 0.983295 1.391349
|
||
|
54 (EG)--V 0.983295 1.391349
|
||
|
55 (A1G)--V 1.000702 1.347699
|
||
|
56 (A2U)--V 1.061503 1.620163
|
||
|
57 (EU)--V 1.104404 1.505346
|
||
|
58 (EU)--V 1.104404 1.505346
|
||
|
59 (EG)--V 1.140410 1.685630
|
||
|
60 (EG)--V 1.140410 1.685630
|
||
|
61 (EU)--V 1.213190 1.888816
|
||
|
62 (EU)--V 1.213190 1.888816
|
||
|
63 (A1G)--V 1.236509 1.748345
|
||
|
64 (EG)--V 1.299719 1.944870
|
||
|
65 (EG)--V 1.299719 1.944870
|
||
|
66 (EU)--V 1.301970 1.698334
|
||
|
67 (EU)--V 1.301970 1.698334
|
||
|
68 (A2U)--V 1.314548 2.061272
|
||
|
69 (EG)--V 1.355746 1.575226
|
||
|
70 (EG)--V 1.355746 1.575226
|
||
|
71 (A1G)--V 1.432296 1.871594
|
||
|
72 (A2U)--V 1.472540 1.932005
|
||
|
73 (EG)--V 1.490413 1.800536
|
||
|
74 (EG)--V 1.490413 1.800536
|
||
|
75 (A1U)--V 1.496790 1.791077
|
||
|
76 (EU)--V 1.565833 2.056638
|
||
|
77 (EU)--V 1.565833 2.056638
|
||
|
78 (A2U)--V 1.622257 3.106267
|
||
|
79 (A1G)--V 1.627032 3.327970
|
||
|
80 (A2G)--V 1.641010 1.958686
|
||
|
81 (EU)--V 1.694502 2.112927
|
||
|
82 (EU)--V 1.694502 2.112927
|
||
|
83 (EG)--V 1.711719 2.488118
|
||
|
84 (EG)--V 1.711719 2.488118
|
||
|
85 (A2U)--V 1.769707 2.880317
|
||
|
86 (EU)--V 1.817061 3.081654
|
||
|
87 (EU)--V 1.817061 3.081654
|
||
|
88 (A1G)--V 1.833476 2.656282
|
||
|
89 (EG)--V 1.891260 2.809077
|
||
|
90 (EG)--V 1.891260 2.809077
|
||
|
91 (A1G)--V 2.519406 8.653860
|
||
|
92 (EG)--V 2.647628 5.977691
|
||
|
93 (EG)--V 2.647628 5.977691
|
||
|
94 (EU)--V 2.687343 5.502662
|
||
|
95 (EU)--V 2.687343 5.502662
|
||
|
96 (A1G)--V 2.815005 4.307114
|
||
|
97 (A2U)--V 2.864685 4.419045
|
||
|
98 (EG)--V 3.112335 6.666220
|
||
|
99 (EG)--V 3.112335 6.666220
|
||
|
100 (EU)--V 3.285154 7.329212
|
||
|
101 (EU)--V 3.285154 7.329212
|
||
|
102 (A2U)--V 3.437589 9.505747
|
||
|
103 (A1U)--V 3.440872 3.716867
|
||
|
104 (A2G)--V 3.441785 3.715819
|
||
|
105 (EU)--V 3.478387 3.771868
|
||
|
106 (EU)--V 3.478387 3.771868
|
||
|
107 (EG)--V 3.514645 3.840296
|
||
|
108 (EG)--V 3.514645 3.840296
|
||
|
109 (EG)--V 3.623947 3.970216
|
||
|
110 (EG)--V 3.623947 3.970216
|
||
|
111 (EU)--V 3.669337 4.083771
|
||
|
112 (EU)--V 3.669337 4.083771
|
||
|
113 (A2U)--V 3.679793 4.008827
|
||
|
114 (A1G)--V 3.703841 4.124220
|
||
|
115 (EG)--V 3.859965 4.324200
|
||
|
116 (EG)--V 3.859965 4.324200
|
||
|
117 (A1G)--V 3.862261 5.204166
|
||
|
118 (A2U)--V 3.878062 4.920173
|
||
|
119 (A1G)--V 3.895867 5.585198
|
||
|
120 (EU)--V 3.909942 4.398571
|
||
|
121 (EU)--V 3.909942 4.398571
|
||
|
122 (A1U)--V 3.951653 4.419733
|
||
|
123 (EU)--V 3.962040 4.537492
|
||
|
124 (EU)--V 3.962040 4.537492
|
||
|
125 (A2U)--V 3.991151 5.377571
|
||
|
126 (A2G)--V 4.006823 4.535766
|
||
|
127 (EG)--V 4.023890 4.463381
|
||
|
128 (EG)--V 4.023890 4.463381
|
||
|
129 (A1U)--V 4.159305 4.528758
|
||
|
130 (EU)--V 4.194528 4.698438
|
||
|
131 (EU)--V 4.194528 4.698438
|
||
|
132 (EG)--V 4.202371 4.691979
|
||
|
133 (EG)--V 4.202371 4.691979
|
||
|
134 (A2G)--V 4.278881 4.595127
|
||
|
135 (A1G)--V 4.300757 4.841271
|
||
|
136 (EG)--V 4.324548 4.980045
|
||
|
137 (EG)--V 4.324548 4.980045
|
||
|
138 (A2U)--V 4.331750 5.257247
|
||
|
139 (A2U)--V 4.458087 5.841918
|
||
|
140 (EU)--V 4.474889 4.979219
|
||
|
141 (EU)--V 4.474889 4.979219
|
||
|
142 (EG)--V 4.525724 5.011527
|
||
|
143 (EG)--V 4.525724 5.011527
|
||
|
144 (A1G)--V 4.532179 5.784148
|
||
|
145 (EU)--V 4.553326 5.072299
|
||
|
146 (EU)--V 4.553326 5.072299
|
||
|
147 (EG)--V 4.962436 5.672460
|
||
|
148 (EG)--V 4.962436 5.672460
|
||
|
149 (EU)--V 4.966123 5.646533
|
||
|
150 (EU)--V 4.966123 5.646533
|
||
|
151 (A1G)--V 5.688369 8.059918
|
||
|
152 (A2U)--V 5.727666 8.640282
|
||
|
Total kinetic energy from orbitals= 5.813705353389D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Si(29) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 Si(29) 0.00000 0.00000 0.00000 0.00000
|
||
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
6 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
7 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
8 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
6 Atom 0.000000 0.000000 0.000000
|
||
|
7 Atom 0.000000 0.000000 0.000000
|
||
|
8 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
6 Atom 0.000000 0.000000 0.000000
|
||
|
7 Atom 0.000000 0.000000 0.000000
|
||
|
8 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
7 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
8 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Mar 27 06:28:02 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H6Si2\LOOS\27-Mar-2019\0\
|
||
|
\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\Si\Si,1,2.35421744\H,1
|
||
|
,1.48548901,2,110.49912192\H,1,1.48548901,2,110.49912192,3,120.,0\H,1,
|
||
|
1.48548901,2,110.49912192,3,-120.,0\H,2,1.48548901,1,110.49912192,3,18
|
||
|
0.,0\H,2,1.48548901,1,110.49912192,6,120.,0\H,2,1.48548901,1,110.49912
|
||
|
192,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-581.3708507\MP
|
||
|
2=-581.6352282\MP3=-581.6781473\PUHF=-581.3708507\PMP2-0=-581.6352282\
|
||
|
MP4SDQ=-581.6846374\CCSD=-581.6854957\CCSD(T)=-581.6948209\RMSD=3.888e
|
||
|
-09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@
|
||
|
|
||
|
|
||
|
If fifty million people say a stupid thing,
|
||
|
it is still a stupid thing.
|
||
|
-- Anatole France
|
||
|
Job cpu time: 0 days 0 hours 10 minutes 59.3 seconds.
|
||
|
File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 3 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 06:28:02 2019.
|