7361 lines
490 KiB
Plaintext
7361 lines
490 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/42958/Gau-113849.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 113850.
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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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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVDZ 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=16,7=10,11=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 Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 1.5
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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 Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 1.3
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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 Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 20 primitive shells out of 148 were deleted.
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AO basis set (Overlap normalization):
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Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 2.224413109432
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0.7886000000D+05 0.2702091351D-03
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0.1182000000D+05 0.2095396936D-02
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0.2692000000D+04 0.1084122576D-01
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0.7634000000D+03 0.4363783127D-01
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0.2496000000D+03 0.1375247993D+00
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0.9028000000D+02 0.3163244534D+00
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0.3529000000D+02 0.4179629285D+00
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0.1451000000D+02 0.2098882371D+00
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0.4053000000D+01 0.1615411384D-01
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Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 2.224413109432
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0.2692000000D+04 -0.6381459875D-04
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0.7634000000D+03 -0.2017358541D-03
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0.2496000000D+03 -0.3736158831D-02
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0.9028000000D+02 -0.1629459583D-01
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0.3529000000D+02 -0.8316291647D-01
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0.1451000000D+02 -0.4542923975D-01
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0.4053000000D+01 0.5166796286D+00
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0.1482000000D+01 0.5842349871D+00
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Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 2.224413109432
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0.2692000000D+04 -0.2564766326D-05
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0.7634000000D+03 0.9059832756D-05
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0.9028000000D+02 0.5287894452D-03
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0.3529000000D+02 0.1972166806D-02
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0.1451000000D+02 0.4312525404D-02
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0.4053000000D+01 -0.6824649980D-01
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0.1482000000D+01 -0.3481863201D+00
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0.2517000000D+00 0.1169658641D+01
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Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 2.224413109432
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0.9243000000D-01 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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0.3320000000D-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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0.3159000000D+03 0.3948866915D-02
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0.7442000000D+02 0.3004244620D-01
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0.2348000000D+02 0.1279721966D+00
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0.8488000000D+01 0.3227405721D+00
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0.3217000000D+01 0.4587505918D+00
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0.1229000000D+01 0.2686619932D+00
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Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 2.224413109432
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0.7442000000D+02 0.4294247736D-03
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0.2348000000D+02 -0.1915009785D-02
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0.8488000000D+01 0.1313176898D-02
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0.3217000000D+01 -0.3749655624D-01
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0.1229000000D+01 0.7285614267D-01
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0.2964000000D+00 0.9672092266D+00
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Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 2.224413109432
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0.8768000000D-01 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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0.2500000000D-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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0.2750000000D+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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0.8230000000D-01 0.1000000000D+01
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Atom Si2 Shell 12 S 9 bf 28 - 28 0.000000000000 0.000000000000 -2.224413109432
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0.7886000000D+05 0.2702091351D-03
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0.1182000000D+05 0.2095396936D-02
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0.2692000000D+04 0.1084122576D-01
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0.7634000000D+03 0.4363783127D-01
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0.2496000000D+03 0.1375247993D+00
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0.9028000000D+02 0.3163244534D+00
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0.3529000000D+02 0.4179629285D+00
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0.1451000000D+02 0.2098882371D+00
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0.4053000000D+01 0.1615411384D-01
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Atom Si2 Shell 13 S 8 bf 29 - 29 0.000000000000 0.000000000000 -2.224413109432
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0.2692000000D+04 -0.6381459875D-04
|
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0.7634000000D+03 -0.2017358541D-03
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0.2496000000D+03 -0.3736158831D-02
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|
0.9028000000D+02 -0.1629459583D-01
|
||
|
0.3529000000D+02 -0.8316291647D-01
|
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0.1451000000D+02 -0.4542923975D-01
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0.4053000000D+01 0.5166796286D+00
|
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0.1482000000D+01 0.5842349871D+00
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|
Atom Si2 Shell 14 S 8 bf 30 - 30 0.000000000000 0.000000000000 -2.224413109432
|
||
|
0.2692000000D+04 -0.2564766326D-05
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||
|
0.7634000000D+03 0.9059832756D-05
|
||
|
0.9028000000D+02 0.5287894452D-03
|
||
|
0.3529000000D+02 0.1972166806D-02
|
||
|
0.1451000000D+02 0.4312525404D-02
|
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0.4053000000D+01 -0.6824649980D-01
|
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0.1482000000D+01 -0.3481863201D+00
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0.2517000000D+00 0.1169658641D+01
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Atom Si2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -2.224413109432
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0.9243000000D-01 0.1000000000D+01
|
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Atom Si2 Shell 16 S 1 bf 32 - 32 0.000000000000 0.000000000000 -2.224413109432
|
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|
0.3320000000D-01 0.1000000000D+01
|
||
|
Atom Si2 Shell 17 P 6 bf 33 - 35 0.000000000000 0.000000000000 -2.224413109432
|
||
|
0.3159000000D+03 0.3948866915D-02
|
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0.7442000000D+02 0.3004244620D-01
|
||
|
0.2348000000D+02 0.1279721966D+00
|
||
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0.8488000000D+01 0.3227405721D+00
|
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0.3217000000D+01 0.4587505918D+00
|
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0.1229000000D+01 0.2686619932D+00
|
||
|
Atom Si2 Shell 18 P 6 bf 36 - 38 0.000000000000 0.000000000000 -2.224413109432
|
||
|
0.7442000000D+02 0.4294247736D-03
|
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0.2348000000D+02 -0.1915009785D-02
|
||
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0.8488000000D+01 0.1313176898D-02
|
||
|
0.3217000000D+01 -0.3749655624D-01
|
||
|
0.1229000000D+01 0.7285614267D-01
|
||
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0.2964000000D+00 0.9672092266D+00
|
||
|
Atom Si2 Shell 19 P 1 bf 39 - 41 0.000000000000 0.000000000000 -2.224413109432
|
||
|
0.8768000000D-01 0.1000000000D+01
|
||
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Atom Si2 Shell 20 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.224413109432
|
||
|
0.2500000000D-01 0.1000000000D+01
|
||
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Atom Si2 Shell 21 D 1 bf 45 - 49 0.000000000000 0.000000000000 -2.224413109432
|
||
|
0.2750000000D+00 0.1000000000D+01
|
||
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Atom Si2 Shell 22 D 1 bf 50 - 54 0.000000000000 0.000000000000 -2.224413109432
|
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0.8230000000D-01 0.1000000000D+01
|
||
|
Atom H3 Shell 23 S 3 bf 55 - 55 0.000000000000 2.629410702247 3.207463557531
|
||
|
0.1301000000D+02 0.3349872639D-01
|
||
|
0.1962000000D+01 0.2348008012D+00
|
||
|
0.4446000000D+00 0.8136829579D+00
|
||
|
Atom H3 Shell 24 S 1 bf 56 - 56 0.000000000000 2.629410702247 3.207463557531
|
||
|
0.1220000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 25 S 1 bf 57 - 57 0.000000000000 2.629410702247 3.207463557531
|
||
|
0.2974000000D-01 0.1000000000D+01
|
||
|
Atom H3 Shell 26 P 1 bf 58 - 60 0.000000000000 2.629410702247 3.207463557531
|
||
|
0.7270000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 27 P 1 bf 61 - 63 0.000000000000 2.629410702247 3.207463557531
|
||
|
0.1410000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 28 S 3 bf 64 - 64 -2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.1301000000D+02 0.3349872639D-01
|
||
|
0.1962000000D+01 0.2348008012D+00
|
||
|
0.4446000000D+00 0.8136829579D+00
|
||
|
Atom H4 Shell 29 S 1 bf 65 - 65 -2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.1220000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 30 S 1 bf 66 - 66 -2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.2974000000D-01 0.1000000000D+01
|
||
|
Atom H4 Shell 31 P 1 bf 67 - 69 -2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.7270000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 32 P 1 bf 70 - 72 -2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.1410000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 33 S 3 bf 73 - 73 2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.1301000000D+02 0.3349872639D-01
|
||
|
0.1962000000D+01 0.2348008012D+00
|
||
|
0.4446000000D+00 0.8136829579D+00
|
||
|
Atom H5 Shell 34 S 1 bf 74 - 74 2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.1220000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 35 S 1 bf 75 - 75 2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.2974000000D-01 0.1000000000D+01
|
||
|
Atom H5 Shell 36 P 1 bf 76 - 78 2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.7270000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 37 P 1 bf 79 - 81 2.277136465129 -1.314705351124 3.207463557531
|
||
|
0.1410000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 38 S 3 bf 82 - 82 0.000000000000 -2.629410702247 -3.207463557531
|
||
|
0.1301000000D+02 0.3349872639D-01
|
||
|
0.1962000000D+01 0.2348008012D+00
|
||
|
0.4446000000D+00 0.8136829579D+00
|
||
|
Atom H6 Shell 39 S 1 bf 83 - 83 0.000000000000 -2.629410702247 -3.207463557531
|
||
|
0.1220000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 40 S 1 bf 84 - 84 0.000000000000 -2.629410702247 -3.207463557531
|
||
|
0.2974000000D-01 0.1000000000D+01
|
||
|
Atom H6 Shell 41 P 1 bf 85 - 87 0.000000000000 -2.629410702247 -3.207463557531
|
||
|
0.7270000000D+00 0.1000000000D+01
|
||
|
Atom H6 Shell 42 P 1 bf 88 - 90 0.000000000000 -2.629410702247 -3.207463557531
|
||
|
0.1410000000D+00 0.1000000000D+01
|
||
|
Atom H7 Shell 43 S 3 bf 91 - 91 -2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.1301000000D+02 0.3349872639D-01
|
||
|
0.1962000000D+01 0.2348008012D+00
|
||
|
0.4446000000D+00 0.8136829579D+00
|
||
|
Atom H7 Shell 44 S 1 bf 92 - 92 -2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.1220000000D+00 0.1000000000D+01
|
||
|
Atom H7 Shell 45 S 1 bf 93 - 93 -2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.2974000000D-01 0.1000000000D+01
|
||
|
Atom H7 Shell 46 P 1 bf 94 - 96 -2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.7270000000D+00 0.1000000000D+01
|
||
|
Atom H7 Shell 47 P 1 bf 97 - 99 -2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.1410000000D+00 0.1000000000D+01
|
||
|
Atom H8 Shell 48 S 3 bf 100 - 100 2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.1301000000D+02 0.3349872639D-01
|
||
|
0.1962000000D+01 0.2348008012D+00
|
||
|
0.4446000000D+00 0.8136829579D+00
|
||
|
Atom H8 Shell 49 S 1 bf 101 - 101 2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.1220000000D+00 0.1000000000D+01
|
||
|
Atom H8 Shell 50 S 1 bf 102 - 102 2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.2974000000D-01 0.1000000000D+01
|
||
|
Atom H8 Shell 51 P 1 bf 103 - 105 2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.7270000000D+00 0.1000000000D+01
|
||
|
Atom H8 Shell 52 P 1 bf 106 - 108 2.277136465129 1.314705351124 -3.207463557531
|
||
|
0.1410000000D+00 0.1000000000D+01
|
||
|
There are 37 symmetry adapted cartesian basis functions of AG symmetry.
|
||
|
There are 19 symmetry adapted cartesian basis functions of BG symmetry.
|
||
|
There are 19 symmetry adapted cartesian basis functions of AU symmetry.
|
||
|
There are 37 symmetry adapted cartesian basis functions of BU symmetry.
|
||
|
There are 35 symmetry adapted basis functions of AG symmetry.
|
||
|
There are 19 symmetry adapted basis functions of BG symmetry.
|
||
|
There are 19 symmetry adapted basis functions of AU symmetry.
|
||
|
There are 35 symmetry adapted basis functions of BU symmetry.
|
||
|
108 basis functions, 228 primitive gaussians, 112 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 Thu Apr 4 19:35:19 2019, MaxMem= 13421772800 cpu: 1.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 108 RedAO= T EigKep= 2.22D-04 NBF= 35 19 19 35
|
||
|
NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 35 19 19 35
|
||
|
Leave Link 302 at Thu Apr 4 19:35:20 2019, MaxMem= 13421772800 cpu: 4.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Thu Apr 4 19:35:20 2019, MaxMem= 13421772800 cpu: 0.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -580.854497809326
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A2U) (A1G) (A2U) (A1G) (EU) (EU) (EG) (EG) (A1G)
|
||
|
(A2U) (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G)
|
||
|
Virtual (EU) (EU) (A2U) (A1G) (EG) (EG) (A2U) (A1G) (EU)
|
||
|
(EU) (EG) (EG) (A2U) (EU) (EU) (A1G) (EG) (EG)
|
||
|
(EU) (EU) (A2U) (A1G) (A2U) (EG) (EG) (A1G) (A2U)
|
||
|
(EU) (EU) (EG) (EG) (EG) (EG) (A1U) (EU) (EU)
|
||
|
(A2G) (A1G) (EG) (EG) (EU) (EU) (A2U) (A2U) (EG)
|
||
|
(EG) (EU) (EU) (A1G) (EU) (EU) (A2U) (A1G) (EG)
|
||
|
(EG) (A1G) (EU) (EU) (A1G) (EG) (EG) (A2U) (EG)
|
||
|
(EG) (EU) (EU) (A2U) (A2U) (EG) (EG) (A1G) (EU)
|
||
|
(EU) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G)
|
||
|
(EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU)
|
||
|
(EU)
|
||
|
The electronic state of the initial guess is 1-A1G.
|
||
|
Leave Link 401 at Thu Apr 4 19:35:20 2019, MaxMem= 13421772800 cpu: 4.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=21774052.
|
||
|
IVT= 60626 IEndB= 60626 NGot= 13421772800 MDV= 13412949957
|
||
|
LenX= 13412949957 LenY= 13412936972
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -581.298093564946
|
||
|
DIIS: error= 2.52D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -581.298093564946 IErMin= 1 ErrMin= 2.52D-02
|
||
|
ErrMax= 2.52D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.50D-02 BMatP= 6.50D-02
|
||
|
IDIUse=3 WtCom= 7.48D-01 WtEn= 2.52D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
GapD= 0.480 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=6.72D-03 MaxDP=1.66D-01 OVMax= 4.40D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -581.339338118887 Delta-E= -0.041244553941 Rises=F Damp=F
|
||
|
DIIS: error= 2.93D-03 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -581.339338118887 IErMin= 2 ErrMin= 2.93D-03
|
||
|
ErrMax= 2.93D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.23D-04 BMatP= 6.50D-02
|
||
|
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.93D-02
|
||
|
Coeff-Com: -0.551D-01 0.106D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.534D-01 0.105D+01
|
||
|
Gap= 0.443 Goal= None Shift= 0.000
|
||
|
RMSDP=1.16D-03 MaxDP=3.15D-02 DE=-4.12D-02 OVMax= 1.47D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -581.340593446780 Delta-E= -0.001255327893 Rises=F Damp=F
|
||
|
DIIS: error= 8.19D-04 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -581.340593446780 IErMin= 3 ErrMin= 8.19D-04
|
||
|
ErrMax= 8.19D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.53D-05 BMatP= 6.23D-04
|
||
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.19D-03
|
||
|
Coeff-Com: 0.864D-02-0.292D+00 0.128D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.857D-02-0.290D+00 0.128D+01
|
||
|
Gap= 0.442 Goal= None Shift= 0.000
|
||
|
RMSDP=2.89D-04 MaxDP=7.06D-03 DE=-1.26D-03 OVMax= 5.80D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -581.340716436502 Delta-E= -0.000122989721 Rises=F Damp=F
|
||
|
DIIS: error= 2.04D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -581.340716436502 IErMin= 4 ErrMin= 2.04D-04
|
||
|
ErrMax= 2.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-06 BMatP= 3.53D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.04D-03
|
||
|
Coeff-Com: -0.130D-03 0.366D-02-0.157D+00 0.115D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.130D-03 0.366D-02-0.157D+00 0.115D+01
|
||
|
Gap= 0.444 Goal= None Shift= 0.000
|
||
|
RMSDP=3.01D-05 MaxDP=4.35D-04 DE=-1.23D-04 OVMax= 1.61D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -581.340721280600 Delta-E= -0.000004844098 Rises=F Damp=F
|
||
|
DIIS: error= 3.32D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -581.340721280600 IErMin= 5 ErrMin= 3.32D-05
|
||
|
ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-08 BMatP= 1.18D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.196D-03 0.130D-01-0.576D-01-0.309D-01 0.108D+01
|
||
|
Coeff: -0.196D-03 0.130D-01-0.576D-01-0.309D-01 0.108D+01
|
||
|
Gap= 0.443 Goal= None Shift= 0.000
|
||
|
RMSDP=9.85D-06 MaxDP=1.67D-04 DE=-4.84D-06 OVMax= 2.92D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -581.340721482032 Delta-E= -0.000000201433 Rises=F Damp=F
|
||
|
DIIS: error= 8.19D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -581.340721482032 IErMin= 6 ErrMin= 8.19D-06
|
||
|
ErrMax= 8.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-09 BMatP= 5.27D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.480D-04-0.301D-02 0.182D-01-0.346D-01-0.233D+00 0.125D+01
|
||
|
Coeff: 0.480D-04-0.301D-02 0.182D-01-0.346D-01-0.233D+00 0.125D+01
|
||
|
Gap= 0.443 Goal= None Shift= 0.000
|
||
|
RMSDP=3.10D-06 MaxDP=5.63D-05 DE=-2.01D-07 OVMax= 7.03D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -581.340721489004 Delta-E= -0.000000006971 Rises=F Damp=F
|
||
|
DIIS: error= 8.67D-07 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -581.340721489004 IErMin= 7 ErrMin= 8.67D-07
|
||
|
ErrMax= 8.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-11 BMatP= 1.79D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.532D-05 0.386D-03-0.272D-02 0.790D-02 0.272D-01-0.241D+00
|
||
|
Coeff-Com: 0.121D+01
|
||
|
Coeff: -0.532D-05 0.386D-03-0.272D-02 0.790D-02 0.272D-01-0.241D+00
|
||
|
Coeff: 0.121D+01
|
||
|
Gap= 0.443 Goal= None Shift= 0.000
|
||
|
RMSDP=2.00D-07 MaxDP=3.03D-06 DE=-6.97D-09 OVMax= 7.72D-06
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -581.340721489092 Delta-E= -0.000000000088 Rises=F Damp=F
|
||
|
DIIS: error= 1.63D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -581.340721489092 IErMin= 8 ErrMin= 1.63D-07
|
||
|
ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-13 BMatP= 2.10D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.114D-05-0.741D-04 0.570D-03-0.199D-02-0.486D-02 0.565D-01
|
||
|
Coeff-Com: -0.394D+00 0.134D+01
|
||
|
Coeff: 0.114D-05-0.741D-04 0.570D-03-0.199D-02-0.486D-02 0.565D-01
|
||
|
Coeff: -0.394D+00 0.134D+01
|
||
|
Gap= 0.443 Goal= None Shift= 0.000
|
||
|
RMSDP=3.80D-08 MaxDP=5.56D-07 DE=-8.81D-11 OVMax= 1.48D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -581.340721489097 Delta-E= -0.000000000005 Rises=F Damp=F
|
||
|
DIIS: error= 1.40D-08 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -581.340721489097 IErMin= 9 ErrMin= 1.40D-08
|
||
|
ErrMax= 1.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-15 BMatP= 6.31D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.960D-07 0.229D-05-0.265D-04 0.145D-03 0.110D-04-0.289D-02
|
||
|
Coeff-Com: 0.329D-01-0.221D+00 0.119D+01
|
||
|
Coeff: -0.960D-07 0.229D-05-0.265D-04 0.145D-03 0.110D-04-0.289D-02
|
||
|
Coeff: 0.329D-01-0.221D+00 0.119D+01
|
||
|
Gap= 0.443 Goal= None Shift= 0.000
|
||
|
RMSDP=3.82D-09 MaxDP=5.84D-08 DE=-4.89D-12 OVMax= 1.30D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -581.340721489 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.38D-08 -V/T= 2.0001
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 5.812779407349D+02 PE=-1.566785639640D+03 EE= 3.137232463726D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Thu Apr 4 19:35:21 2019, MaxMem= 13421772800 cpu: 21.0
|
||
|
(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= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+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 2.26D-04
|
||
|
Largest core mixing into a valence orbital is 9.36D-05
|
||
|
Largest valence mixing into a core orbital is 2.26D-04
|
||
|
Largest core mixing into a valence orbital is 9.36D-05
|
||
|
Range of M.O.s used for correlation: 11 108
|
||
|
NBasis= 108 NAE= 17 NBE= 17 NFC= 10 NFV= 0
|
||
|
NROrb= 98 NOA= 7 NOB= 7 NVA= 91 NVB= 91
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.25702358D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.25702358D+02
|
||
|
|
||
|
Singles contribution to E2= -0.2127032577D-15
|
||
|
Leave Link 801 at Thu Apr 4 19:35:21 2019, MaxMem= 13421772800 cpu: 5.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 7 LenV= 13421297101
|
||
|
LASXX= 783614 LTotXX= 783614 LenRXX= 1597616
|
||
|
LTotAB= 814002 MaxLAS= 1690990 LenRXY= 0
|
||
|
NonZer= 2381230 LenScr= 4128768 LnRSAI= 1690990
|
||
|
LnScr1= 2949120 LExtra= 0 Total= 10366494
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
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= 13421297101
|
||
|
LASXX= 783614 LTotXX= 783614 LenRXX= 1485573
|
||
|
LTotAB= 701959 MaxLAS= 1690990 LenRXY= 0
|
||
|
NonZer= 2269187 LenScr= 3932160 LnRSAI= 1690990
|
||
|
LnScr1= 2949120 LExtra= 0 Total= 10057843
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
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 = 0.8390271579D-02 E2= -0.1511924134D-01
|
||
|
alpha-beta T2 = 0.8758206699D-01 E2= -0.1937168872D+00
|
||
|
beta-beta T2 = 0.8390271579D-02 E2= -0.1511924134D-01
|
||
|
ANorm= 0.1050886583D+01
|
||
|
E2 = -0.2239553699D+00 EUMP2 = -0.58156467685897D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.58134072149D+03 E(PMP2)= -0.58156467686D+03
|
||
|
Leave Link 804 at Thu Apr 4 19:35:22 2019, MaxMem= 13421772800 cpu: 21.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
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.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=21715444.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
MP4(R+Q)= 0.48759993D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 7.4718671D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2192159658
|
||
|
E3= -0.43918124D-01 EROMP3= -0.58160859498D+03
|
||
|
E4(SDQ)= -0.78270566D-02 ROMP4(SDQ)= -0.58161642204D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.21911350 E(Corr)= -581.55983499
|
||
|
NORM(A)= 0.10484593D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 5.8677220D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2362568561
|
||
|
DE(Corr)= -0.26230387 E(CORR)= -581.60302536 Delta=-4.32D-02
|
||
|
NORM(A)= 0.10564319D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 4.2069012D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2421822420
|
||
|
DE(Corr)= -0.26640842 E(CORR)= -581.60712991 Delta=-4.10D-03
|
||
|
NORM(A)= 0.10598865D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.5686330D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2696312071
|
||
|
DE(Corr)= -0.26809513 E(CORR)= -581.60881662 Delta=-1.69D-03
|
||
|
NORM(A)= 0.10766862D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 7.5621538D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2822214749
|
||
|
DE(Corr)= -0.27512836 E(CORR)= -581.61584985 Delta=-7.03D-03
|
||
|
NORM(A)= 0.10855204D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 5.4168543D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2768901701
|
||
|
DE(Corr)= -0.27825973 E(CORR)= -581.61898122 Delta=-3.13D-03
|
||
|
NORM(A)= 0.10817774D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.3225308D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2769551795
|
||
|
DE(Corr)= -0.27694111 E(CORR)= -581.61766260 Delta= 1.32D-03
|
||
|
NORM(A)= 0.10818416D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 3.2915089D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2769636957
|
||
|
DE(Corr)= -0.27696015 E(CORR)= -581.61768164 Delta=-1.90D-05
|
||
|
NORM(A)= 0.10818509D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.0919321D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2769618254
|
||
|
DE(Corr)= -0.27696232 E(CORR)= -581.61768381 Delta=-2.18D-06
|
||
|
NORM(A)= 0.10818497D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.5656206D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2769618564
|
||
|
DE(Corr)= -0.27696186 E(CORR)= -581.61768335 Delta= 4.64D-07
|
||
|
NORM(A)= 0.10818497D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 9.4301326D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2769618421
|
||
|
DE(Corr)= -0.27696186 E(CORR)= -581.61768334 Delta= 1.52D-09
|
||
|
NORM(A)= 0.10818497D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 1.52D-09 Conv= 1.00D-07 ErrA1= 9.43D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 2.45D-02
|
||
|
Time for triples= 9956.49 seconds.
|
||
|
T4(CCSD)= -0.71619201D-02
|
||
|
T5(CCSD)= 0.16619376D-03
|
||
|
CCSD(T)= -0.58162467907D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Thu Apr 4 19:43:03 2019, MaxMem= 13421772800 cpu: 10639.7
|
||
|
(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 (A1G) (A2U) (EU) (EU) (EG) (EG) (A1G) (EG) (EG)
|
||
|
(EU) (EU) (A2U) (A2U) (EU) (EU) (A1G) (EG) (EG)
|
||
|
(A2U) (EU) (EU) (A1G) (A2U) (EG) (EG) (A1G) (A2U)
|
||
|
(EU) (EU) (EG) (EG) (EG) (EG) (A1U) (EU) (EU)
|
||
|
(A1G) (A2G) (EG) (EG) (A2U) (EU) (EU) (EG) (EG)
|
||
|
(A2U) (EU) (EU) (EU) (EU) (A1G) (A1G) (A2U) (EG)
|
||
|
(EG) (A1G) (A1G) (EU) (EU) (EG) (EG) (A2U) (EG)
|
||
|
(EG) (EU) (EU) (A2U) (A2U) (EG) (EG) (A1G) (EU)
|
||
|
(EU) (A1U) (A2G) (EG) (EG) (EU) (EU) (A2U) (A1G)
|
||
|
(EG) (EG) (EU) (EU) (A1G) (A2U) (EG) (EG) (EU)
|
||
|
(EU)
|
||
|
The electronic state is 1-A1G.
|
||
|
Alpha occ. eigenvalues -- -68.78181 -68.78181 -6.13112 -6.13101 -4.23713
|
||
|
Alpha occ. eigenvalues -- -4.23695 -4.23695 -4.23688 -4.23688 -4.23648
|
||
|
Alpha occ. eigenvalues -- -0.75896 -0.68092 -0.49852 -0.49852 -0.47125
|
||
|
Alpha occ. eigenvalues -- -0.47125 -0.40418
|
||
|
Alpha virt. eigenvalues -- 0.03921 0.04148 0.06464 0.06464 0.07164
|
||
|
Alpha virt. eigenvalues -- 0.07164 0.07454 0.08900 0.08900 0.10226
|
||
|
Alpha virt. eigenvalues -- 0.10226 0.10294 0.14010 0.15906 0.15906
|
||
|
Alpha virt. eigenvalues -- 0.16539 0.19544 0.19544 0.21677 0.23825
|
||
|
Alpha virt. eigenvalues -- 0.23825 0.24672 0.28943 0.32065 0.32065
|
||
|
Alpha virt. eigenvalues -- 0.34536 0.35739 0.37008 0.37008 0.39953
|
||
|
Alpha virt. eigenvalues -- 0.39953 0.41009 0.41009 0.42204 0.43624
|
||
|
Alpha virt. eigenvalues -- 0.43624 0.46731 0.46739 0.53746 0.53746
|
||
|
Alpha virt. eigenvalues -- 0.54393 0.54681 0.54681 0.58474 0.58474
|
||
|
Alpha virt. eigenvalues -- 0.59132 0.60644 0.60644 0.69076 0.69076
|
||
|
Alpha virt. eigenvalues -- 0.69409 0.70201 0.71742 0.76404 0.76404
|
||
|
Alpha virt. eigenvalues -- 0.79064 0.80995 0.81304 0.81304 0.90935
|
||
|
Alpha virt. eigenvalues -- 0.90935 0.96470 1.00149 1.00149 1.00751
|
||
|
Alpha virt. eigenvalues -- 1.00751 1.19268 1.27885 1.38495 1.38495
|
||
|
Alpha virt. eigenvalues -- 1.39882 1.44394 1.44394 1.77247 1.80640
|
||
|
Alpha virt. eigenvalues -- 1.90975 1.90975 1.91054 1.91054 2.00863
|
||
|
Alpha virt. eigenvalues -- 2.02243 2.12598 2.12598 2.13102 2.13102
|
||
|
Alpha virt. eigenvalues -- 2.17723 2.22855 2.28978 2.28978 2.37714
|
||
|
Alpha virt. eigenvalues -- 2.37714
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1G)--O (A2U)--O (A1G)--O (A2U)--O (A1G)--O
|
||
|
Eigenvalues -- -68.78181 -68.78181 -6.13112 -6.13101 -4.23713
|
||
|
1 1 Si 1S 0.70770 0.70771 -0.18708 -0.18699 -0.00008
|
||
|
2 2S -0.00217 -0.00210 0.73073 0.73199 0.00013
|
||
|
3 3S 0.00058 0.00082 0.02665 0.03091 -0.00053
|
||
|
4 4S -0.00088 -0.00194 -0.01650 -0.03670 0.01551
|
||
|
5 5S 0.00066 -0.00024 0.01651 -0.00153 -0.00149
|
||
|
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 -0.00014 -0.00001 0.70283
|
||
|
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 -0.00002 0.00001 -0.00053 0.01499
|
||
|
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 -0.00008 0.00158 0.00061 0.03155 -0.00011
|
||
|
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 0.00004 0.00018 0.00114 0.00433 0.00028
|
||
|
18 10D 0 -0.00004 -0.00007 -0.00063 -0.00076 -0.00069
|
||
|
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 0.00005 -0.00039 0.00039 -0.00795 -0.00031
|
||
|
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 2 Si 1S 0.70770 -0.70771 -0.18708 0.18699 -0.00008
|
||
|
29 2S -0.00217 0.00210 0.73073 -0.73199 0.00013
|
||
|
30 3S 0.00058 -0.00082 0.02665 -0.03091 -0.00053
|
||
|
31 4S -0.00088 0.00194 -0.01650 0.03670 0.01551
|
||
|
32 5S 0.00066 0.00024 0.01651 0.00153 -0.00149
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 0.00014 -0.00001 -0.70283
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PZ -0.00001 -0.00002 -0.00001 -0.00053 -0.01499
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8PZ 0.00008 0.00158 -0.00061 0.03155 0.00011
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9PZ -0.00004 0.00018 -0.00114 0.00433 -0.00028
|
||
|
45 10D 0 -0.00004 0.00007 -0.00063 0.00076 -0.00069
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00005 0.00039 0.00039 0.00795 -0.00031
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 3 H 1S -0.00004 -0.00002 -0.00027 0.00021 0.00057
|
||
|
56 2S 0.00012 -0.00012 0.00004 -0.00432 -0.00582
|
||
|
57 3S -0.00016 -0.00011 -0.00400 -0.00342 0.00027
|
||
|
58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4PY 0.00004 0.00004 0.00020 0.00016 -0.00021
|
||
|
60 4PZ 0.00002 0.00001 0.00014 0.00003 -0.00008
|
||
|
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PY -0.00003 0.00004 0.00056 0.00190 0.00228
|
||
|
63 5PZ -0.00001 -0.00006 -0.00010 -0.00073 0.00117
|
||
|
64 4 H 1S -0.00004 -0.00002 -0.00027 0.00021 0.00057
|
||
|
65 2S 0.00012 -0.00012 0.00004 -0.00432 -0.00582
|
||
|
66 3S -0.00016 -0.00011 -0.00400 -0.00342 0.00027
|
||
|
67 4PX -0.00003 -0.00003 -0.00017 -0.00014 0.00018
|
||
|
68 4PY -0.00002 -0.00002 -0.00010 -0.00008 0.00011
|
||
|
69 4PZ 0.00002 0.00001 0.00014 0.00003 -0.00008
|
||
|
70 5PX 0.00002 -0.00003 -0.00048 -0.00165 -0.00198
|
||
|
71 5PY 0.00001 -0.00002 -0.00028 -0.00095 -0.00114
|
||
|
72 5PZ -0.00001 -0.00006 -0.00010 -0.00073 0.00117
|
||
|
73 5 H 1S -0.00004 -0.00002 -0.00027 0.00021 0.00057
|
||
|
74 2S 0.00012 -0.00012 0.00004 -0.00432 -0.00582
|
||
|
75 3S -0.00016 -0.00011 -0.00400 -0.00342 0.00027
|
||
|
76 4PX 0.00003 0.00003 0.00017 0.00014 -0.00018
|
||
|
77 4PY -0.00002 -0.00002 -0.00010 -0.00008 0.00011
|
||
|
78 4PZ 0.00002 0.00001 0.00014 0.00003 -0.00008
|
||
|
79 5PX -0.00002 0.00003 0.00048 0.00165 0.00198
|
||
|
80 5PY 0.00001 -0.00002 -0.00028 -0.00095 -0.00114
|
||
|
81 5PZ -0.00001 -0.00006 -0.00010 -0.00073 0.00117
|
||
|
82 6 H 1S -0.00004 0.00002 -0.00027 -0.00021 0.00057
|
||
|
83 2S 0.00012 0.00012 0.00004 0.00432 -0.00582
|
||
|
84 3S -0.00016 0.00011 -0.00400 0.00342 0.00027
|
||
|
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 4PY -0.00004 0.00004 -0.00020 0.00016 0.00021
|
||
|
87 4PZ -0.00002 0.00001 -0.00014 0.00003 0.00008
|
||
|
88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 5PY 0.00003 0.00004 -0.00056 0.00190 -0.00228
|
||
|
90 5PZ 0.00001 -0.00006 0.00010 -0.00073 -0.00117
|
||
|
91 7 H 1S -0.00004 0.00002 -0.00027 -0.00021 0.00057
|
||
|
92 2S 0.00012 0.00012 0.00004 0.00432 -0.00582
|
||
|
93 3S -0.00016 0.00011 -0.00400 0.00342 0.00027
|
||
|
94 4PX -0.00003 0.00003 -0.00017 0.00014 0.00018
|
||
|
95 4PY 0.00002 -0.00002 0.00010 -0.00008 -0.00011
|
||
|
96 4PZ -0.00002 0.00001 -0.00014 0.00003 0.00008
|
||
|
97 5PX 0.00002 0.00003 -0.00048 0.00165 -0.00198
|
||
|
98 5PY -0.00001 -0.00002 0.00028 -0.00095 0.00114
|
||
|
99 5PZ 0.00001 -0.00006 0.00010 -0.00073 -0.00117
|
||
|
100 8 H 1S -0.00004 0.00002 -0.00027 -0.00021 0.00057
|
||
|
101 2S 0.00012 0.00012 0.00004 0.00432 -0.00582
|
||
|
102 3S -0.00016 0.00011 -0.00400 0.00342 0.00027
|
||
|
103 4PX 0.00003 -0.00003 0.00017 -0.00014 -0.00018
|
||
|
104 4PY 0.00002 -0.00002 0.00010 -0.00008 -0.00011
|
||
|
105 4PZ -0.00002 0.00001 -0.00014 0.00003 0.00008
|
||
|
106 5PX -0.00002 -0.00003 0.00048 -0.00165 0.00198
|
||
|
107 5PY -0.00001 -0.00002 0.00028 -0.00095 0.00114
|
||
|
108 5PZ 0.00001 -0.00006 0.00010 -0.00073 -0.00117
|
||
|
6 7 8 9 10
|
||
|
(EU)--O (EU)--O (EG)--O (EG)--O (A2U)--O
|
||
|
Eigenvalues -- -4.23695 -4.23695 -4.23688 -4.23688 -4.23648
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00023
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.00051
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.01161
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00898
|
||
|
6 6PX 0.00000 0.70299 0.00000 0.70301 0.00000
|
||
|
7 6PY 0.70299 0.00000 0.70301 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.70318
|
||
|
9 7PX 0.00000 0.01475 0.00000 0.01482 0.00000
|
||
|
10 7PY 0.01475 0.00000 0.01482 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.01468
|
||
|
12 8PX 0.00000 0.00258 0.00000 -0.00016 0.00000
|
||
|
13 8PY 0.00258 0.00000 -0.00016 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00642
|
||
|
15 9PX 0.00000 0.00109 0.00000 0.00062 0.00000
|
||
|
16 9PY 0.00109 0.00000 0.00062 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 -0.00083
|
||
|
19 10D+1 0.00000 0.00041 0.00000 0.00006 0.00000
|
||
|
20 10D-1 0.00041 0.00000 0.00006 0.00000 0.00000
|
||
|
21 10D+2 -0.00043 0.00000 -0.00033 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.00043 0.00000 -0.00033 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00151
|
||
|
24 11D+1 0.00000 0.00094 0.00000 0.00254 0.00000
|
||
|
25 11D-1 0.00094 0.00000 0.00254 0.00000 0.00000
|
||
|
26 11D+2 0.00038 0.00000 -0.00035 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00038 0.00000 -0.00035 0.00000
|
||
|
28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00023
|
||
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.00051
|
||
|
31 4S 0.00000 0.00000 0.00000 0.00000 -0.01161
|
||
|
32 5S 0.00000 0.00000 0.00000 0.00000 -0.00898
|
||
|
33 6PX 0.00000 0.70299 0.00000 -0.70301 0.00000
|
||
|
34 6PY 0.70299 0.00000 -0.70301 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.70318
|
||
|
36 7PX 0.00000 0.01475 0.00000 -0.01482 0.00000
|
||
|
37 7PY 0.01475 0.00000 -0.01482 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.01468
|
||
|
39 8PX 0.00000 0.00258 0.00000 0.00016 0.00000
|
||
|
40 8PY 0.00258 0.00000 0.00016 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00642
|
||
|
42 9PX 0.00000 0.00109 0.00000 -0.00062 0.00000
|
||
|
43 9PY 0.00109 0.00000 -0.00062 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00083
|
||
|
46 10D+1 0.00000 -0.00041 0.00000 0.00006 0.00000
|
||
|
47 10D-1 -0.00041 0.00000 0.00006 0.00000 0.00000
|
||
|
48 10D+2 0.00043 0.00000 -0.00033 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00043 0.00000 -0.00033 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00151
|
||
|
51 11D+1 0.00000 -0.00094 0.00000 0.00254 0.00000
|
||
|
52 11D-1 -0.00094 0.00000 0.00254 0.00000 0.00000
|
||
|
53 11D+2 -0.00038 0.00000 -0.00035 0.00000 0.00000
|
||
|
54 11D-2 0.00000 -0.00038 0.00000 -0.00035 0.00000
|
||
|
55 3 H 1S 0.00111 0.00000 0.00118 0.00000 0.00030
|
||
|
56 2S -0.00565 0.00000 -0.00528 0.00000 -0.00237
|
||
|
57 3S -0.00208 0.00000 -0.00146 0.00000 -0.00161
|
||
|
58 4PX 0.00000 0.00005 0.00000 0.00004 0.00000
|
||
|
59 4PY -0.00059 0.00000 -0.00062 0.00000 -0.00021
|
||
|
60 4PZ -0.00023 0.00000 -0.00016 0.00000 -0.00005
|
||
|
61 5PX 0.00000 -0.00084 0.00000 -0.00037 0.00000
|
||
|
62 5PY 0.00299 0.00000 0.00268 0.00000 0.00119
|
||
|
63 5PZ 0.00083 0.00000 0.00041 0.00000 0.00035
|
||
|
64 4 H 1S -0.00055 -0.00096 -0.00059 -0.00102 0.00030
|
||
|
65 2S 0.00282 0.00489 0.00264 0.00458 -0.00237
|
||
|
66 3S 0.00104 0.00180 0.00073 0.00127 -0.00161
|
||
|
67 4PX -0.00028 -0.00043 -0.00029 -0.00046 0.00018
|
||
|
68 4PY -0.00011 -0.00028 -0.00012 -0.00029 0.00010
|
||
|
69 4PZ 0.00011 0.00020 0.00008 0.00014 -0.00005
|
||
|
70 5PX 0.00166 0.00203 0.00132 0.00192 -0.00103
|
||
|
71 5PY 0.00012 0.00166 0.00039 0.00132 -0.00059
|
||
|
72 5PZ -0.00042 -0.00072 -0.00021 -0.00036 0.00035
|
||
|
73 5 H 1S -0.00055 0.00096 -0.00059 0.00102 0.00030
|
||
|
74 2S 0.00282 -0.00489 0.00264 -0.00458 -0.00237
|
||
|
75 3S 0.00104 -0.00180 0.00073 -0.00127 -0.00161
|
||
|
76 4PX 0.00028 -0.00043 0.00029 -0.00046 -0.00018
|
||
|
77 4PY -0.00011 0.00028 -0.00012 0.00029 0.00010
|
||
|
78 4PZ 0.00011 -0.00020 0.00008 -0.00014 -0.00005
|
||
|
79 5PX -0.00166 0.00203 -0.00132 0.00192 0.00103
|
||
|
80 5PY 0.00012 -0.00166 0.00039 -0.00132 -0.00059
|
||
|
81 5PZ -0.00042 0.00072 -0.00021 0.00036 0.00035
|
||
|
82 6 H 1S -0.00111 0.00000 0.00118 0.00000 -0.00030
|
||
|
83 2S 0.00565 0.00000 -0.00528 0.00000 0.00237
|
||
|
84 3S 0.00208 0.00000 -0.00146 0.00000 0.00161
|
||
|
85 4PX 0.00000 0.00005 0.00000 -0.00004 0.00000
|
||
|
86 4PY -0.00059 0.00000 0.00062 0.00000 -0.00021
|
||
|
87 4PZ -0.00023 0.00000 0.00016 0.00000 -0.00005
|
||
|
88 5PX 0.00000 -0.00084 0.00000 0.00037 0.00000
|
||
|
89 5PY 0.00299 0.00000 -0.00268 0.00000 0.00119
|
||
|
90 5PZ 0.00083 0.00000 -0.00041 0.00000 0.00035
|
||
|
91 7 H 1S 0.00055 -0.00096 -0.00059 0.00102 -0.00030
|
||
|
92 2S -0.00282 0.00489 0.00264 -0.00458 0.00237
|
||
|
93 3S -0.00104 0.00180 0.00073 -0.00127 0.00161
|
||
|
94 4PX 0.00028 -0.00043 -0.00029 0.00046 -0.00018
|
||
|
95 4PY -0.00011 0.00028 0.00012 -0.00029 0.00010
|
||
|
96 4PZ 0.00011 -0.00020 -0.00008 0.00014 -0.00005
|
||
|
97 5PX -0.00166 0.00203 0.00132 -0.00192 0.00103
|
||
|
98 5PY 0.00012 -0.00166 -0.00039 0.00132 -0.00059
|
||
|
99 5PZ -0.00042 0.00072 0.00021 -0.00036 0.00035
|
||
|
100 8 H 1S 0.00055 0.00096 -0.00059 -0.00102 -0.00030
|
||
|
101 2S -0.00282 -0.00489 0.00264 0.00458 0.00237
|
||
|
102 3S -0.00104 -0.00180 0.00073 0.00127 0.00161
|
||
|
103 4PX -0.00028 -0.00043 0.00029 0.00046 0.00018
|
||
|
104 4PY -0.00011 -0.00028 0.00012 0.00029 0.00010
|
||
|
105 4PZ 0.00011 0.00020 -0.00008 -0.00014 -0.00005
|
||
|
106 5PX 0.00166 0.00203 -0.00132 -0.00192 -0.00103
|
||
|
107 5PY 0.00012 0.00166 -0.00039 -0.00132 -0.00059
|
||
|
108 5PZ -0.00042 -0.00072 0.00021 0.00036 0.00035
|
||
|
11 12 13 14 15
|
||
|
(A1G)--O (A2U)--O (EU)--O (EU)--O (EG)--O
|
||
|
Eigenvalues -- -0.75896 -0.68092 -0.49852 -0.49852 -0.47125
|
||
|
1 1 Si 1S 0.04130 0.03701 0.00000 0.00000 0.00000
|
||
|
2 2S -0.16888 -0.14790 0.00000 0.00000 0.00000
|
||
|
3 3S 0.29870 0.27781 0.00000 0.00000 0.00000
|
||
|
4 4S 0.18594 0.11355 0.00000 0.00000 0.00000
|
||
|
5 5S -0.03718 -0.08289 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 -0.11508 0.00000 -0.11006
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.11508 0.00000
|
||
|
8 6PZ 0.01477 -0.04388 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.23993 0.00000 0.23106
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.23993 0.00000
|
||
|
11 7PZ -0.03653 0.08426 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.16634 0.00000 0.25686
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.16634 0.00000
|
||
|
14 8PZ -0.02480 0.08185 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00563 0.00000 0.00563
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00563 0.00000
|
||
|
17 9PZ 0.00084 -0.00091 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.01747 -0.02878 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.02495 0.00000 0.04872
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.02495 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 -0.05213 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.05213 0.00000 -0.05911
|
||
|
23 11D 0 0.00001 -0.00963 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00851 0.00000 -0.02849
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00851 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.04206 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.04206 0.00000 -0.03370
|
||
|
28 2 Si 1S 0.04130 -0.03701 0.00000 0.00000 0.00000
|
||
|
29 2S -0.16888 0.14790 0.00000 0.00000 0.00000
|
||
|
30 3S 0.29870 -0.27781 0.00000 0.00000 0.00000
|
||
|
31 4S 0.18594 -0.11355 0.00000 0.00000 0.00000
|
||
|
32 5S -0.03718 0.08289 0.00000 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 -0.11508 0.00000 0.11006
|
||
|
34 6PY 0.00000 0.00000 0.00000 -0.11508 0.00000
|
||
|
35 6PZ -0.01477 -0.04388 0.00000 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.00000 0.23993 0.00000 -0.23106
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.23993 0.00000
|
||
|
38 7PZ 0.03653 0.08426 0.00000 0.00000 0.00000
|
||
|
39 8PX 0.00000 0.00000 0.16634 0.00000 -0.25686
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.16634 0.00000
|
||
|
41 8PZ 0.02480 0.08185 0.00000 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.00000 0.00563 0.00000 -0.00563
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.00563 0.00000
|
||
|
44 9PZ -0.00084 -0.00091 0.00000 0.00000 0.00000
|
||
|
45 10D 0 0.01747 0.02878 0.00000 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 -0.02495 0.00000 0.04872
|
||
|
47 10D-1 0.00000 0.00000 0.00000 -0.02495 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.05213 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.05213 0.00000 -0.05911
|
||
|
50 11D 0 0.00001 0.00963 0.00000 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 -0.00851 0.00000 -0.02849
|
||
|
52 11D-1 0.00000 0.00000 0.00000 -0.00851 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.04206 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.04206 0.00000 -0.03370
|
||
|
55 3 H 1S 0.11876 0.14760 0.00000 0.24930 0.00000
|
||
|
56 2S 0.03868 0.05959 0.00000 0.07856 0.00000
|
||
|
57 3S 0.00919 0.01596 0.00000 -0.01298 0.00000
|
||
|
58 4PX 0.00000 0.00000 0.00332 0.00000 0.00316
|
||
|
59 4PY -0.01183 -0.01264 0.00000 -0.01155 0.00000
|
||
|
60 4PZ -0.00569 -0.00359 0.00000 -0.00558 0.00000
|
||
|
61 5PX 0.00000 0.00000 0.00636 0.00000 -0.00245
|
||
|
62 5PY -0.00077 -0.00215 0.00000 0.00216 0.00000
|
||
|
63 5PZ 0.00202 -0.00548 0.00000 0.00862 0.00000
|
||
|
64 4 H 1S 0.11876 0.14760 -0.21590 -0.12465 -0.22889
|
||
|
65 2S 0.03868 0.05959 -0.06803 -0.03928 -0.05877
|
||
|
66 3S 0.00919 0.01596 0.01124 0.00649 0.00205
|
||
|
67 4PX 0.01024 0.01095 -0.00783 -0.00644 -0.00795
|
||
|
68 4PY 0.00591 0.00632 -0.00644 -0.00040 -0.00642
|
||
|
69 4PZ -0.00569 -0.00359 0.00483 0.00279 0.00576
|
||
|
70 5PX 0.00067 0.00186 0.00321 -0.00182 0.00764
|
||
|
71 5PY 0.00039 0.00107 -0.00182 0.00531 0.00582
|
||
|
72 5PZ 0.00202 -0.00548 -0.00747 -0.00431 -0.01619
|
||
|
73 5 H 1S 0.11876 0.14760 0.21590 -0.12465 0.22889
|
||
|
74 2S 0.03868 0.05959 0.06803 -0.03928 0.05877
|
||
|
75 3S 0.00919 0.01596 -0.01124 0.00649 -0.00205
|
||
|
76 4PX -0.01024 -0.01095 -0.00783 0.00644 -0.00795
|
||
|
77 4PY 0.00591 0.00632 0.00644 -0.00040 0.00642
|
||
|
78 4PZ -0.00569 -0.00359 -0.00483 0.00279 -0.00576
|
||
|
79 5PX -0.00067 -0.00186 0.00321 0.00182 0.00764
|
||
|
80 5PY 0.00039 0.00107 0.00182 0.00531 -0.00582
|
||
|
81 5PZ 0.00202 -0.00548 0.00747 -0.00431 0.01619
|
||
|
82 6 H 1S 0.11876 -0.14760 0.00000 -0.24930 0.00000
|
||
|
83 2S 0.03868 -0.05959 0.00000 -0.07856 0.00000
|
||
|
84 3S 0.00919 -0.01596 0.00000 0.01298 0.00000
|
||
|
85 4PX 0.00000 0.00000 0.00332 0.00000 -0.00316
|
||
|
86 4PY 0.01183 -0.01264 0.00000 -0.01155 0.00000
|
||
|
87 4PZ 0.00569 -0.00359 0.00000 -0.00558 0.00000
|
||
|
88 5PX 0.00000 0.00000 0.00636 0.00000 0.00245
|
||
|
89 5PY 0.00077 -0.00215 0.00000 0.00216 0.00000
|
||
|
90 5PZ -0.00202 -0.00548 0.00000 0.00862 0.00000
|
||
|
91 7 H 1S 0.11876 -0.14760 -0.21590 0.12465 0.22889
|
||
|
92 2S 0.03868 -0.05959 -0.06803 0.03928 0.05877
|
||
|
93 3S 0.00919 -0.01596 0.01124 -0.00649 -0.00205
|
||
|
94 4PX 0.01024 -0.01095 -0.00783 0.00644 0.00795
|
||
|
95 4PY -0.00591 0.00632 0.00644 -0.00040 -0.00642
|
||
|
96 4PZ 0.00569 -0.00359 -0.00483 0.00279 0.00576
|
||
|
97 5PX 0.00067 -0.00186 0.00321 0.00182 -0.00764
|
||
|
98 5PY -0.00039 0.00107 0.00182 0.00531 0.00582
|
||
|
99 5PZ -0.00202 -0.00548 0.00747 -0.00431 -0.01619
|
||
|
100 8 H 1S 0.11876 -0.14760 0.21590 0.12465 -0.22889
|
||
|
101 2S 0.03868 -0.05959 0.06803 0.03928 -0.05877
|
||
|
102 3S 0.00919 -0.01596 -0.01124 -0.00649 0.00205
|
||
|
103 4PX -0.01024 0.01095 -0.00783 -0.00644 0.00795
|
||
|
104 4PY -0.00591 0.00632 -0.00644 -0.00040 0.00642
|
||
|
105 4PZ 0.00569 -0.00359 0.00483 0.00279 -0.00576
|
||
|
106 5PX -0.00067 0.00186 0.00321 -0.00182 -0.00764
|
||
|
107 5PY -0.00039 0.00107 -0.00182 0.00531 -0.00582
|
||
|
108 5PZ -0.00202 -0.00548 -0.00747 -0.00431 0.01619
|
||
|
16 17 18 19 20
|
||
|
(EG)--O (A1G)--O (A1G)--V (A2U)--V (EU)--V
|
||
|
Eigenvalues -- -0.47125 -0.40418 0.03921 0.04148 0.06464
|
||
|
1 1 Si 1S 0.00000 -0.00804 0.01016 0.00885 0.00000
|
||
|
2 2S 0.00000 0.03440 -0.01182 -0.03941 0.00000
|
||
|
3 3S 0.00000 -0.06177 0.14862 0.06667 0.00000
|
||
|
4 4S 0.00000 -0.07557 -0.31802 -0.32030 0.00000
|
||
|
5 5S 0.00000 0.02709 3.00687 5.51775 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.01693
|
||
|
7 6PY -0.11006 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.15415 -0.01963 0.00761 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.05032
|
||
|
10 7PY 0.23106 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.33649 0.04186 -0.00029 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.46359
|
||
|
13 8PY 0.25686 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.22156 0.07497 -1.15459 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 1.34202
|
||
|
16 9PY 0.00563 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.00551 0.35885 -1.72740 0.00000
|
||
|
18 10D 0 0.00000 -0.07780 0.00472 -0.00004 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.04269
|
||
|
20 10D-1 0.04872 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.05911 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.04747
|
||
|
23 11D 0 0.00000 -0.02247 0.03394 0.33198 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.06290
|
||
|
25 11D-1 -0.02849 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.03370 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.08874
|
||
|
28 2 Si 1S 0.00000 -0.00804 0.01016 -0.00885 0.00000
|
||
|
29 2S 0.00000 0.03440 -0.01182 0.03941 0.00000
|
||
|
30 3S 0.00000 -0.06177 0.14862 -0.06667 0.00000
|
||
|
31 4S 0.00000 -0.07557 -0.31802 0.32030 0.00000
|
||
|
32 5S 0.00000 0.02709 3.00687 -5.51775 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.01693
|
||
|
34 6PY 0.11006 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.15415 0.01963 0.00761 0.00000
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00000 -0.05032
|
||
|
37 7PY -0.23106 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PZ 0.00000 -0.33649 -0.04186 -0.00029 0.00000
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00000 -0.46359
|
||
|
40 8PY -0.25686 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8PZ 0.00000 -0.22156 -0.07497 -1.15459 0.00000
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00000 1.34202
|
||
|
43 9PY -0.00563 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00551 -0.35885 -1.72740 0.00000
|
||
|
45 10D 0 0.00000 -0.07780 0.00472 0.00004 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.04269
|
||
|
47 10D-1 0.04872 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 -0.05911 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 -0.04747
|
||
|
50 11D 0 0.00000 -0.02247 0.03394 -0.33198 0.00000
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.06290
|
||
|
52 11D-1 -0.02849 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 -0.03370 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.08874
|
||
|
55 3 H 1S 0.26430 0.10627 0.01067 0.00202 0.00000
|
||
|
56 2S 0.06786 0.06818 0.00489 0.28525 0.00000
|
||
|
57 3S -0.00237 -0.00373 -1.17224 -0.46391 0.00000
|
||
|
58 4PX 0.00000 0.00000 0.00000 0.00000 0.00069
|
||
|
59 4PY -0.01165 -0.00562 -0.00520 -0.00126 0.00000
|
||
|
60 4PZ -0.00665 0.00370 -0.00158 -0.00260 0.00000
|
||
|
61 5PX 0.00000 0.00000 0.00000 0.00000 0.07279
|
||
|
62 5PY 0.01100 -0.00163 -0.00230 -0.11200 0.00000
|
||
|
63 5PZ 0.01870 -0.00226 0.02173 -0.01026 0.00000
|
||
|
64 4 H 1S -0.13215 0.10627 0.01067 0.00202 0.04732
|
||
|
65 2S -0.03393 0.06818 0.00489 0.28525 -0.12000
|
||
|
66 3S 0.00118 -0.00373 -1.17224 -0.46391 1.00500
|
||
|
67 4PX -0.00642 0.00487 0.00450 0.00109 0.00371
|
||
|
68 4PY -0.00054 0.00281 0.00260 0.00063 0.00174
|
||
|
69 4PZ 0.00332 0.00370 -0.00158 -0.00260 0.00102
|
||
|
70 5PX 0.00582 0.00141 0.00199 0.09700 -0.08503
|
||
|
71 5PY 0.00092 0.00082 0.00115 0.05600 -0.09112
|
||
|
72 5PZ -0.00935 -0.00226 0.02173 -0.01026 0.02077
|
||
|
73 5 H 1S -0.13215 0.10627 0.01067 0.00202 -0.04732
|
||
|
74 2S -0.03393 0.06818 0.00489 0.28525 0.12000
|
||
|
75 3S 0.00118 -0.00373 -1.17224 -0.46391 -1.00500
|
||
|
76 4PX 0.00642 -0.00487 -0.00450 -0.00109 0.00371
|
||
|
77 4PY -0.00054 0.00281 0.00260 0.00063 -0.00174
|
||
|
78 4PZ 0.00332 0.00370 -0.00158 -0.00260 -0.00102
|
||
|
79 5PX -0.00582 -0.00141 -0.00199 -0.09700 -0.08503
|
||
|
80 5PY 0.00092 0.00082 0.00115 0.05600 0.09112
|
||
|
81 5PZ -0.00935 -0.00226 0.02173 -0.01026 -0.02077
|
||
|
82 6 H 1S 0.26430 0.10627 0.01067 -0.00202 0.00000
|
||
|
83 2S 0.06786 0.06818 0.00489 -0.28525 0.00000
|
||
|
84 3S -0.00237 -0.00373 -1.17224 0.46391 0.00000
|
||
|
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00069
|
||
|
86 4PY 0.01165 0.00562 0.00520 -0.00126 0.00000
|
||
|
87 4PZ 0.00665 -0.00370 0.00158 -0.00260 0.00000
|
||
|
88 5PX 0.00000 0.00000 0.00000 0.00000 0.07279
|
||
|
89 5PY -0.01100 0.00163 0.00230 -0.11200 0.00000
|
||
|
90 5PZ -0.01870 0.00226 -0.02173 -0.01026 0.00000
|
||
|
91 7 H 1S -0.13215 0.10627 0.01067 -0.00202 0.04732
|
||
|
92 2S -0.03393 0.06818 0.00489 -0.28525 -0.12000
|
||
|
93 3S 0.00118 -0.00373 -1.17224 0.46391 1.00500
|
||
|
94 4PX -0.00642 0.00487 0.00450 -0.00109 0.00371
|
||
|
95 4PY 0.00054 -0.00281 -0.00260 0.00063 -0.00174
|
||
|
96 4PZ -0.00332 -0.00370 0.00158 -0.00260 -0.00102
|
||
|
97 5PX 0.00582 0.00141 0.00199 -0.09700 -0.08503
|
||
|
98 5PY -0.00092 -0.00082 -0.00115 0.05600 0.09112
|
||
|
99 5PZ 0.00935 0.00226 -0.02173 -0.01026 -0.02077
|
||
|
100 8 H 1S -0.13215 0.10627 0.01067 -0.00202 -0.04732
|
||
|
101 2S -0.03393 0.06818 0.00489 -0.28525 0.12000
|
||
|
102 3S 0.00118 -0.00373 -1.17224 0.46391 -1.00500
|
||
|
103 4PX 0.00642 -0.00487 -0.00450 0.00109 0.00371
|
||
|
104 4PY 0.00054 -0.00281 -0.00260 0.00063 0.00174
|
||
|
105 4PZ -0.00332 -0.00370 0.00158 -0.00260 0.00102
|
||
|
106 5PX -0.00582 -0.00141 -0.00199 0.09700 -0.08503
|
||
|
107 5PY -0.00092 -0.00082 -0.00115 0.05600 -0.09112
|
||
|
108 5PZ 0.00935 0.00226 -0.02173 -0.01026 0.02077
|
||
|
21 22 23 24 25
|
||
|
(EU)--V (EG)--V (EG)--V (A1G)--V (EG)--V
|
||
|
Eigenvalues -- 0.06464 0.07164 0.07164 0.07454 0.08900
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00386 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.01588 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.03220 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.05729 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 1.04098 0.00000
|
||
|
6 6PX 0.00000 -0.00689 0.00000 0.00000 -0.03170
|
||
|
7 6PY 0.01693 0.00000 -0.00689 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.01204 0.00000
|
||
|
9 7PX 0.00000 0.01469 0.00000 0.00000 0.10193
|
||
|
10 7PY -0.05032 0.00000 0.01469 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -0.03363 0.00000
|
||
|
12 8PX 0.00000 0.31472 0.00000 0.00000 1.03376
|
||
|
13 8PY -0.46359 0.00000 0.31472 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -0.18377 0.00000
|
||
|
15 9PX 0.00000 4.03605 0.00000 0.00000 0.76907
|
||
|
16 9PY 1.34202 0.00000 4.03605 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 1.44568 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.06135 0.00000
|
||
|
19 10D+1 0.00000 0.00738 0.00000 0.00000 0.01940
|
||
|
20 10D-1 -0.04269 0.00000 0.00738 0.00000 0.00000
|
||
|
21 10D+2 0.04747 0.00000 0.03825 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.03825 0.00000 0.00000 -0.02288
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.11079 0.00000
|
||
|
24 11D+1 0.00000 -0.22883 0.00000 0.00000 0.24018
|
||
|
25 11D-1 -0.06290 0.00000 -0.22883 0.00000 0.00000
|
||
|
26 11D+2 -0.08874 0.00000 -0.16534 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.16534 0.00000 0.00000 -0.17092
|
||
|
28 2 Si 1S 0.00000 0.00000 0.00000 0.00386 0.00000
|
||
|
29 2S 0.00000 0.00000 0.00000 -0.01588 0.00000
|
||
|
30 3S 0.00000 0.00000 0.00000 0.03220 0.00000
|
||
|
31 4S 0.00000 0.00000 0.00000 -0.05729 0.00000
|
||
|
32 5S 0.00000 0.00000 0.00000 1.04098 0.00000
|
||
|
33 6PX 0.00000 0.00689 0.00000 0.00000 0.03170
|
||
|
34 6PY 0.01693 0.00000 0.00689 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 0.00000 -0.01204 0.00000
|
||
|
36 7PX 0.00000 -0.01469 0.00000 0.00000 -0.10193
|
||
|
37 7PY -0.05032 0.00000 -0.01469 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.00000 0.00000 0.03363 0.00000
|
||
|
39 8PX 0.00000 -0.31472 0.00000 0.00000 -1.03376
|
||
|
40 8PY -0.46359 0.00000 -0.31472 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00000 0.00000 0.18377 0.00000
|
||
|
42 9PX 0.00000 -4.03605 0.00000 0.00000 -0.76907
|
||
|
43 9PY 1.34202 0.00000 -4.03605 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00000 0.00000 -1.44568 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.00000 0.06135 0.00000
|
||
|
46 10D+1 0.00000 0.00738 0.00000 0.00000 0.01940
|
||
|
47 10D-1 0.04269 0.00000 0.00738 0.00000 0.00000
|
||
|
48 10D+2 -0.04747 0.00000 0.03825 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.03825 0.00000 0.00000 -0.02288
|
||
|
50 11D 0 0.00000 0.00000 0.00000 -0.11079 0.00000
|
||
|
51 11D+1 0.00000 -0.22883 0.00000 0.00000 0.24018
|
||
|
52 11D-1 0.06290 0.00000 -0.22883 0.00000 0.00000
|
||
|
53 11D+2 0.08874 0.00000 -0.16534 0.00000 0.00000
|
||
|
54 11D-2 0.00000 -0.16534 0.00000 0.00000 -0.17092
|
||
|
55 3 H 1S -0.05464 0.00000 -0.01872 -0.02337 0.00000
|
||
|
56 2S 0.13856 0.00000 -0.19854 0.00602 0.00000
|
||
|
57 3S -1.16047 0.00000 -3.45532 -0.23049 0.00000
|
||
|
58 4PX 0.00000 0.00293 0.00000 0.00000 0.00283
|
||
|
59 4PY 0.00472 0.00000 -0.00040 -0.00089 0.00000
|
||
|
60 4PZ -0.00118 0.00000 -0.00236 0.00414 0.00000
|
||
|
61 5PX 0.00000 0.05018 0.00000 0.00000 -0.05895
|
||
|
62 5PY -0.13764 0.00000 0.00038 -0.04820 0.00000
|
||
|
63 5PZ -0.02398 0.00000 0.10636 -0.01364 0.00000
|
||
|
64 4 H 1S 0.02732 0.01621 0.00936 -0.02337 -0.02881
|
||
|
65 2S -0.06928 0.17194 0.09927 0.00602 0.60204
|
||
|
66 3S 0.58024 2.99240 1.72766 -0.23049 2.44103
|
||
|
67 4PX 0.00174 0.00044 -0.00144 0.00077 -0.00589
|
||
|
68 4PY 0.00169 -0.00144 0.00210 0.00044 -0.00503
|
||
|
69 4PZ 0.00059 0.00204 0.00118 0.00414 0.00224
|
||
|
70 5PX -0.09112 0.01283 -0.02156 0.04175 0.16685
|
||
|
71 5PY 0.02018 -0.02156 0.03773 0.02410 0.13036
|
||
|
72 5PZ 0.01199 -0.09211 -0.05318 -0.01364 -0.07210
|
||
|
73 5 H 1S 0.02732 -0.01621 0.00936 -0.02337 0.02881
|
||
|
74 2S -0.06928 -0.17194 0.09927 0.00602 -0.60204
|
||
|
75 3S 0.58024 -2.99240 1.72766 -0.23049 -2.44103
|
||
|
76 4PX -0.00174 0.00044 0.00144 -0.00077 -0.00589
|
||
|
77 4PY 0.00169 0.00144 0.00210 0.00044 0.00503
|
||
|
78 4PZ 0.00059 -0.00204 0.00118 0.00414 -0.00224
|
||
|
79 5PX 0.09112 0.01283 0.02156 -0.04175 0.16685
|
||
|
80 5PY 0.02018 0.02156 0.03773 0.02410 -0.13036
|
||
|
81 5PZ 0.01199 0.09211 -0.05318 -0.01364 0.07210
|
||
|
82 6 H 1S 0.05464 0.00000 -0.01872 -0.02337 0.00000
|
||
|
83 2S -0.13856 0.00000 -0.19854 0.00602 0.00000
|
||
|
84 3S 1.16047 0.00000 -3.45532 -0.23049 0.00000
|
||
|
85 4PX 0.00000 -0.00293 0.00000 0.00000 -0.00283
|
||
|
86 4PY 0.00472 0.00000 0.00040 0.00089 0.00000
|
||
|
87 4PZ -0.00118 0.00000 0.00236 -0.00414 0.00000
|
||
|
88 5PX 0.00000 -0.05018 0.00000 0.00000 0.05895
|
||
|
89 5PY -0.13764 0.00000 -0.00038 0.04820 0.00000
|
||
|
90 5PZ -0.02398 0.00000 -0.10636 0.01364 0.00000
|
||
|
91 7 H 1S -0.02732 -0.01621 0.00936 -0.02337 0.02881
|
||
|
92 2S 0.06928 -0.17194 0.09927 0.00602 -0.60204
|
||
|
93 3S -0.58024 -2.99240 1.72766 -0.23049 -2.44103
|
||
|
94 4PX -0.00174 -0.00044 -0.00144 0.00077 0.00589
|
||
|
95 4PY 0.00169 -0.00144 -0.00210 -0.00044 -0.00503
|
||
|
96 4PZ 0.00059 0.00204 -0.00118 -0.00414 0.00224
|
||
|
97 5PX 0.09112 -0.01283 -0.02156 0.04175 -0.16685
|
||
|
98 5PY 0.02018 -0.02156 -0.03773 -0.02410 0.13036
|
||
|
99 5PZ 0.01199 -0.09211 0.05318 0.01364 -0.07210
|
||
|
100 8 H 1S -0.02732 0.01621 0.00936 -0.02337 -0.02881
|
||
|
101 2S 0.06928 0.17194 0.09927 0.00602 0.60204
|
||
|
102 3S -0.58024 2.99240 1.72766 -0.23049 2.44103
|
||
|
103 4PX 0.00174 -0.00044 0.00144 -0.00077 0.00589
|
||
|
104 4PY 0.00169 0.00144 -0.00210 -0.00044 0.00503
|
||
|
105 4PZ 0.00059 -0.00204 -0.00118 -0.00414 -0.00224
|
||
|
106 5PX -0.09112 -0.01283 0.02156 -0.04175 -0.16685
|
||
|
107 5PY 0.02018 0.02156 -0.03773 -0.02410 -0.13036
|
||
|
108 5PZ 0.01199 0.09211 0.05318 0.01364 0.07210
|
||
|
26 27 28 29 30
|
||
|
(EG)--V (EU)--V (EU)--V (A2U)--V (A2U)--V
|
||
|
Eigenvalues -- 0.08900 0.10226 0.10226 0.10294 0.14010
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00555 -0.02114
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.00551 0.07945
|
||
|
3 3S 0.00000 0.00000 0.00000 0.08377 -0.19653
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.23749 -1.71532
|
||
|
5 5S 0.00000 0.00000 0.00000 5.67412 10.75670
|
||
|
6 6PX 0.00000 0.00000 -0.04374 0.00000 0.00000
|
||
|
7 6PY 0.03170 0.04374 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.02015 -0.05416
|
||
|
9 7PX 0.00000 0.00000 0.11684 0.00000 0.00000
|
||
|
10 7PY -0.10193 -0.11684 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.05409 0.16011
|
||
|
12 8PX 0.00000 0.00000 0.94499 0.00000 0.00000
|
||
|
13 8PY -1.03376 -0.94499 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.01453 -2.63235
|
||
|
15 9PX 0.00000 0.00000 3.04661 0.00000 0.00000
|
||
|
16 9PY -0.76907 -3.04661 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 4.25214 -1.97195
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.03676 0.10841
|
||
|
19 10D+1 0.00000 0.00000 -0.03142 0.00000 0.00000
|
||
|
20 10D-1 -0.01940 0.03142 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.02288 -0.00871 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00871 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.07554 0.91751
|
||
|
24 11D+1 0.00000 0.00000 0.13196 0.00000 0.00000
|
||
|
25 11D-1 -0.24018 -0.13196 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.17092 0.29348 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.29348 0.00000 0.00000
|
||
|
28 2 Si 1S 0.00000 0.00000 0.00000 -0.00555 0.02114
|
||
|
29 2S 0.00000 0.00000 0.00000 0.00551 -0.07945
|
||
|
30 3S 0.00000 0.00000 0.00000 -0.08377 0.19653
|
||
|
31 4S 0.00000 0.00000 0.00000 0.23749 1.71532
|
||
|
32 5S 0.00000 0.00000 0.00000 -5.67412 -10.75670
|
||
|
33 6PX 0.00000 0.00000 -0.04374 0.00000 0.00000
|
||
|
34 6PY -0.03170 0.04374 0.00000 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 0.00000 -0.02015 -0.05416
|
||
|
36 7PX 0.00000 0.00000 0.11684 0.00000 0.00000
|
||
|
37 7PY 0.10193 -0.11684 0.00000 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.00000 0.00000 0.05409 0.16011
|
||
|
39 8PX 0.00000 0.00000 0.94499 0.00000 0.00000
|
||
|
40 8PY 1.03376 -0.94499 0.00000 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00000 0.00000 0.01453 -2.63235
|
||
|
42 9PX 0.00000 0.00000 3.04661 0.00000 0.00000
|
||
|
43 9PY 0.76907 -3.04661 0.00000 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00000 0.00000 4.25214 -1.97195
|
||
|
45 10D 0 0.00000 0.00000 0.00000 -0.03676 -0.10841
|
||
|
46 10D+1 0.00000 0.00000 0.03142 0.00000 0.00000
|
||
|
47 10D-1 -0.01940 -0.03142 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.02288 0.00871 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 -0.00871 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00000 0.07554 -0.91751
|
||
|
51 11D+1 0.00000 0.00000 -0.13196 0.00000 0.00000
|
||
|
52 11D-1 -0.24018 0.13196 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.17092 -0.29348 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.29348 0.00000 0.00000
|
||
|
55 3 H 1S -0.03327 0.04212 0.00000 -0.01599 0.00059
|
||
|
56 2S 0.69518 0.75023 0.00000 -0.01348 0.77028
|
||
|
57 3S 2.81866 5.87698 0.00000 -4.31074 -0.85417
|
||
|
58 4PX 0.00000 0.00000 0.00412 0.00000 0.00000
|
||
|
59 4PY 0.00879 0.00421 0.00000 -0.00573 0.00465
|
||
|
60 4PZ 0.00259 0.00561 0.00000 0.00107 0.00843
|
||
|
61 5PX 0.00000 0.00000 0.00993 0.00000 0.00000
|
||
|
62 5PY -0.24211 -0.18244 0.00000 0.00077 -0.29722
|
||
|
63 5PZ -0.08326 -0.06921 0.00000 0.01583 0.01602
|
||
|
64 4 H 1S 0.01664 -0.02106 0.03647 -0.01599 0.00059
|
||
|
65 2S -0.34759 -0.37512 0.64972 -0.01348 0.77028
|
||
|
66 3S -1.40933 -2.93849 5.08961 -4.31074 -0.85417
|
||
|
67 4PX 0.00503 0.00361 -0.00213 0.00496 -0.00403
|
||
|
68 4PY 0.00008 -0.00204 -0.00361 0.00287 -0.00233
|
||
|
69 4PZ -0.00129 -0.00280 0.00486 0.00107 0.00843
|
||
|
70 5PX -0.13036 -0.07470 0.13931 -0.00067 0.25740
|
||
|
71 5PY -0.01632 -0.05306 0.07470 -0.00039 0.14861
|
||
|
72 5PZ 0.04163 0.03461 -0.05994 0.01583 0.01602
|
||
|
73 5 H 1S 0.01664 -0.02106 -0.03647 -0.01599 0.00059
|
||
|
74 2S -0.34759 -0.37512 -0.64972 -0.01348 0.77028
|
||
|
75 3S -1.40933 -2.93849 -5.08961 -4.31074 -0.85417
|
||
|
76 4PX -0.00503 -0.00361 -0.00213 -0.00496 0.00403
|
||
|
77 4PY 0.00008 -0.00204 0.00361 0.00287 -0.00233
|
||
|
78 4PZ -0.00129 -0.00280 -0.00486 0.00107 0.00843
|
||
|
79 5PX 0.13036 0.07470 0.13931 0.00067 -0.25740
|
||
|
80 5PY -0.01632 -0.05306 -0.07470 -0.00039 0.14861
|
||
|
81 5PZ 0.04163 0.03461 0.05994 0.01583 0.01602
|
||
|
82 6 H 1S -0.03327 -0.04212 0.00000 0.01599 -0.00059
|
||
|
83 2S 0.69518 -0.75023 0.00000 0.01348 -0.77028
|
||
|
84 3S 2.81866 -5.87698 0.00000 4.31074 0.85417
|
||
|
85 4PX 0.00000 0.00000 0.00412 0.00000 0.00000
|
||
|
86 4PY -0.00879 0.00421 0.00000 -0.00573 0.00465
|
||
|
87 4PZ -0.00259 0.00561 0.00000 0.00107 0.00843
|
||
|
88 5PX 0.00000 0.00000 0.00993 0.00000 0.00000
|
||
|
89 5PY 0.24211 -0.18244 0.00000 0.00077 -0.29722
|
||
|
90 5PZ 0.08326 -0.06921 0.00000 0.01583 0.01602
|
||
|
91 7 H 1S 0.01664 0.02106 0.03647 0.01599 -0.00059
|
||
|
92 2S -0.34759 0.37512 0.64972 0.01348 -0.77028
|
||
|
93 3S -1.40933 2.93849 5.08961 4.31074 0.85417
|
||
|
94 4PX 0.00503 -0.00361 -0.00213 -0.00496 0.00403
|
||
|
95 4PY -0.00008 -0.00204 0.00361 0.00287 -0.00233
|
||
|
96 4PZ 0.00129 -0.00280 -0.00486 0.00107 0.00843
|
||
|
97 5PX -0.13036 0.07470 0.13931 0.00067 -0.25740
|
||
|
98 5PY 0.01632 -0.05306 -0.07470 -0.00039 0.14861
|
||
|
99 5PZ -0.04163 0.03461 0.05994 0.01583 0.01602
|
||
|
100 8 H 1S 0.01664 0.02106 -0.03647 0.01599 -0.00059
|
||
|
101 2S -0.34759 0.37512 -0.64972 0.01348 -0.77028
|
||
|
102 3S -1.40933 2.93849 -5.08961 4.31074 0.85417
|
||
|
103 4PX -0.00503 0.00361 -0.00213 0.00496 -0.00403
|
||
|
104 4PY -0.00008 -0.00204 -0.00361 0.00287 -0.00233
|
||
|
105 4PZ 0.00129 -0.00280 0.00486 0.00107 0.00843
|
||
|
106 5PX 0.13036 -0.07470 0.13931 -0.00067 0.25740
|
||
|
107 5PY 0.01632 -0.05306 0.07470 -0.00039 0.14861
|
||
|
108 5PZ -0.04163 0.03461 -0.05994 0.01583 0.01602
|
||
|
31 32 33 34 35
|
||
|
(EU)--V (EU)--V (A1G)--V (EG)--V (EG)--V
|
||
|
Eigenvalues -- 0.15906 0.15906 0.16539 0.19544 0.19544
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.01468 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.14312 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.05066 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -2.44202 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 6.43082 0.00000 0.00000
|
||
|
6 6PX 0.04848 0.00000 0.00000 0.04790 0.00000
|
||
|
7 6PY 0.00000 -0.04848 0.00000 0.00000 -0.04790
|
||
|
8 6PZ 0.00000 0.00000 0.02533 0.00000 0.00000
|
||
|
9 7PX -0.07787 0.00000 0.00000 -0.09452 0.00000
|
||
|
10 7PY 0.00000 0.07787 0.00000 0.00000 0.09452
|
||
|
11 7PZ 0.00000 0.00000 -0.06414 0.00000 0.00000
|
||
|
12 8PX 0.56727 0.00000 0.00000 1.27206 0.00000
|
||
|
13 8PY 0.00000 -0.56727 0.00000 0.00000 -1.27206
|
||
|
14 8PZ 0.00000 0.00000 -0.33429 0.00000 0.00000
|
||
|
15 9PX 2.71739 0.00000 0.00000 2.93796 0.00000
|
||
|
16 9PY 0.00000 -2.71739 0.00000 0.00000 -2.93796
|
||
|
17 9PZ 0.00000 0.00000 0.96596 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.02870 0.00000 0.00000
|
||
|
19 10D+1 0.12701 0.00000 0.00000 0.01084 0.00000
|
||
|
20 10D-1 0.00000 -0.12701 0.00000 0.00000 -0.01084
|
||
|
21 10D+2 0.00000 0.06906 0.00000 0.00000 0.11771
|
||
|
22 10D-2 -0.06906 0.00000 0.00000 -0.11771 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.07220 0.00000 0.00000
|
||
|
24 11D+1 0.48320 0.00000 0.00000 -0.61124 0.00000
|
||
|
25 11D-1 0.00000 -0.48320 0.00000 0.00000 0.61124
|
||
|
26 11D+2 0.00000 0.64521 0.00000 0.00000 0.97113
|
||
|
27 11D-2 -0.64521 0.00000 0.00000 -0.97113 0.00000
|
||
|
28 2 Si 1S 0.00000 0.00000 -0.01468 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 0.14312 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 0.05066 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -2.44202 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 6.43082 0.00000 0.00000
|
||
|
33 6PX 0.04848 0.00000 0.00000 -0.04790 0.00000
|
||
|
34 6PY 0.00000 -0.04848 0.00000 0.00000 0.04790
|
||
|
35 6PZ 0.00000 0.00000 -0.02533 0.00000 0.00000
|
||
|
36 7PX -0.07787 0.00000 0.00000 0.09452 0.00000
|
||
|
37 7PY 0.00000 0.07787 0.00000 0.00000 -0.09452
|
||
|
38 7PZ 0.00000 0.00000 0.06414 0.00000 0.00000
|
||
|
39 8PX 0.56727 0.00000 0.00000 -1.27206 0.00000
|
||
|
40 8PY 0.00000 -0.56727 0.00000 0.00000 1.27206
|
||
|
41 8PZ 0.00000 0.00000 0.33429 0.00000 0.00000
|
||
|
42 9PX 2.71739 0.00000 0.00000 -2.93796 0.00000
|
||
|
43 9PY 0.00000 -2.71739 0.00000 0.00000 2.93796
|
||
|
44 9PZ 0.00000 0.00000 -0.96596 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 -0.02870 0.00000 0.00000
|
||
|
46 10D+1 -0.12701 0.00000 0.00000 0.01084 0.00000
|
||
|
47 10D-1 0.00000 0.12701 0.00000 0.00000 -0.01084
|
||
|
48 10D+2 0.00000 -0.06906 0.00000 0.00000 0.11771
|
||
|
49 10D-2 0.06906 0.00000 0.00000 -0.11771 0.00000
|
||
|
50 11D 0 0.00000 0.00000 -0.07220 0.00000 0.00000
|
||
|
51 11D+1 -0.48320 0.00000 0.00000 -0.61124 0.00000
|
||
|
52 11D-1 0.00000 0.48320 0.00000 0.00000 0.61124
|
||
|
53 11D+2 0.00000 -0.64521 0.00000 0.00000 0.97113
|
||
|
54 11D-2 0.64521 0.00000 0.00000 -0.97113 0.00000
|
||
|
55 3 H 1S 0.00000 -0.14712 0.02167 0.00000 -0.07699
|
||
|
56 2S 0.00000 0.63883 0.19260 0.00000 0.95049
|
||
|
57 3S 0.00000 4.87061 -1.77684 0.00000 3.09037
|
||
|
58 4PX -0.00575 0.00000 0.00000 -0.01588 0.00000
|
||
|
59 4PY 0.00000 0.00429 0.00772 0.00000 -0.00521
|
||
|
60 4PZ 0.00000 -0.00125 -0.00292 0.00000 0.00926
|
||
|
61 5PX 0.01237 0.00000 0.00000 0.05698 0.00000
|
||
|
62 5PY 0.00000 -0.17645 -0.07372 0.00000 -0.17073
|
||
|
63 5PZ 0.00000 -0.12762 -0.00682 0.00000 -0.34692
|
||
|
64 4 H 1S -0.12741 0.07356 0.02167 -0.06667 0.03849
|
||
|
65 2S 0.55324 -0.31941 0.19260 0.82315 -0.47524
|
||
|
66 3S 4.21807 -2.43531 -1.77684 2.67634 -1.54519
|
||
|
67 4PX -0.00465 -0.00063 -0.00668 -0.00007 -0.00913
|
||
|
68 4PY 0.00063 0.00538 -0.00386 0.00913 0.01061
|
||
|
69 4PZ -0.00108 0.00063 -0.00292 0.00802 -0.00463
|
||
|
70 5PX 0.13543 -0.07105 0.06385 0.14229 -0.04926
|
||
|
71 5PY 0.07105 -0.05339 0.03686 0.04926 -0.08542
|
||
|
72 5PZ -0.11052 0.06381 -0.00682 -0.30044 0.17346
|
||
|
73 5 H 1S 0.12741 0.07356 0.02167 0.06667 0.03849
|
||
|
74 2S -0.55324 -0.31941 0.19260 -0.82315 -0.47524
|
||
|
75 3S -4.21807 -2.43531 -1.77684 -2.67634 -1.54519
|
||
|
76 4PX -0.00465 0.00063 0.00668 -0.00007 0.00913
|
||
|
77 4PY -0.00063 0.00538 -0.00386 -0.00913 0.01061
|
||
|
78 4PZ 0.00108 0.00063 -0.00292 -0.00802 -0.00463
|
||
|
79 5PX 0.13543 0.07105 -0.06385 0.14229 0.04926
|
||
|
80 5PY -0.07105 -0.05339 0.03686 -0.04926 -0.08542
|
||
|
81 5PZ 0.11052 0.06381 -0.00682 0.30044 0.17346
|
||
|
82 6 H 1S 0.00000 0.14712 0.02167 0.00000 -0.07699
|
||
|
83 2S 0.00000 -0.63883 0.19260 0.00000 0.95049
|
||
|
84 3S 0.00000 -4.87061 -1.77684 0.00000 3.09037
|
||
|
85 4PX -0.00575 0.00000 0.00000 0.01588 0.00000
|
||
|
86 4PY 0.00000 0.00429 -0.00772 0.00000 0.00521
|
||
|
87 4PZ 0.00000 -0.00125 0.00292 0.00000 -0.00926
|
||
|
88 5PX 0.01237 0.00000 0.00000 -0.05698 0.00000
|
||
|
89 5PY 0.00000 -0.17645 0.07372 0.00000 0.17073
|
||
|
90 5PZ 0.00000 -0.12762 0.00682 0.00000 0.34692
|
||
|
91 7 H 1S -0.12741 -0.07356 0.02167 0.06667 0.03849
|
||
|
92 2S 0.55324 0.31941 0.19260 -0.82315 -0.47524
|
||
|
93 3S 4.21807 2.43531 -1.77684 -2.67634 -1.54519
|
||
|
94 4PX -0.00465 0.00063 -0.00668 0.00007 -0.00913
|
||
|
95 4PY -0.00063 0.00538 0.00386 0.00913 -0.01061
|
||
|
96 4PZ 0.00108 0.00063 0.00292 0.00802 0.00463
|
||
|
97 5PX 0.13543 0.07105 0.06385 -0.14229 -0.04926
|
||
|
98 5PY -0.07105 -0.05339 -0.03686 0.04926 0.08542
|
||
|
99 5PZ 0.11052 0.06381 0.00682 -0.30044 -0.17346
|
||
|
100 8 H 1S 0.12741 -0.07356 0.02167 -0.06667 0.03849
|
||
|
101 2S -0.55324 0.31941 0.19260 0.82315 -0.47524
|
||
|
102 3S -4.21807 2.43531 -1.77684 2.67634 -1.54519
|
||
|
103 4PX -0.00465 -0.00063 0.00668 0.00007 0.00913
|
||
|
104 4PY 0.00063 0.00538 0.00386 -0.00913 -0.01061
|
||
|
105 4PZ -0.00108 0.00063 0.00292 -0.00802 0.00463
|
||
|
106 5PX 0.13543 -0.07105 -0.06385 -0.14229 0.04926
|
||
|
107 5PY 0.07105 -0.05339 -0.03686 -0.04926 0.08542
|
||
|
108 5PZ -0.11052 0.06381 0.00682 0.30044 -0.17346
|
||
|
36 37 38 39 40
|
||
|
(A2U)--V (EU)--V (EU)--V (A1G)--V (A2U)--V
|
||
|
Eigenvalues -- 0.21677 0.23825 0.23825 0.24672 0.28943
|
||
|
1 1 Si 1S -0.00308 0.00000 0.00000 0.00722 0.02935
|
||
|
2 2S 0.06120 0.00000 0.00000 0.02369 -0.17370
|
||
|
3 3S 0.07380 0.00000 0.00000 0.17515 0.15067
|
||
|
4 4S -2.08159 0.00000 0.00000 -2.54585 0.07559
|
||
|
5 5S 10.18809 0.00000 0.00000 3.31377 6.39951
|
||
|
6 6PX 0.00000 -0.01755 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.01755 0.00000 0.00000
|
||
|
8 6PZ 0.08890 0.00000 0.00000 0.00192 0.03044
|
||
|
9 7PX 0.00000 0.04279 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.04279 0.00000 0.00000
|
||
|
11 7PZ -0.18474 0.00000 0.00000 -0.02918 -0.06566
|
||
|
12 8PX 0.00000 1.04343 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 1.04343 0.00000 0.00000
|
||
|
14 8PZ -1.47548 0.00000 0.00000 0.10656 -2.08840
|
||
|
15 9PX 0.00000 -0.75091 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.75091 0.00000 0.00000
|
||
|
17 9PZ 1.35365 0.00000 0.00000 -0.65037 -1.84550
|
||
|
18 10D 0 -0.04255 0.00000 0.00000 0.07454 0.02487
|
||
|
19 10D+1 0.00000 0.04855 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.04855 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.04073 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.04073 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.28271 0.00000 0.00000 0.96034 0.32126
|
||
|
24 11D+1 0.00000 0.72530 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.72530 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.78840 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.78840 0.00000 0.00000 0.00000
|
||
|
28 2 Si 1S 0.00308 0.00000 0.00000 0.00722 -0.02935
|
||
|
29 2S -0.06120 0.00000 0.00000 0.02369 0.17370
|
||
|
30 3S -0.07380 0.00000 0.00000 0.17515 -0.15067
|
||
|
31 4S 2.08159 0.00000 0.00000 -2.54585 -0.07559
|
||
|
32 5S -10.18809 0.00000 0.00000 3.31377 -6.39951
|
||
|
33 6PX 0.00000 -0.01755 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 0.00000 -0.01755 0.00000 0.00000
|
||
|
35 6PZ 0.08890 0.00000 0.00000 -0.00192 0.03044
|
||
|
36 7PX 0.00000 0.04279 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.04279 0.00000 0.00000
|
||
|
38 7PZ -0.18474 0.00000 0.00000 0.02918 -0.06566
|
||
|
39 8PX 0.00000 1.04343 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 0.00000 1.04343 0.00000 0.00000
|
||
|
41 8PZ -1.47548 0.00000 0.00000 -0.10656 -2.08840
|
||
|
42 9PX 0.00000 -0.75091 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 0.00000 -0.75091 0.00000 0.00000
|
||
|
44 9PZ 1.35365 0.00000 0.00000 0.65037 -1.84550
|
||
|
45 10D 0 0.04255 0.00000 0.00000 0.07454 -0.02487
|
||
|
46 10D+1 0.00000 -0.04855 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 -0.04855 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 -0.04073 0.00000 0.00000
|
||
|
49 10D-2 0.00000 -0.04073 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.28271 0.00000 0.00000 0.96034 -0.32126
|
||
|
51 11D+1 0.00000 -0.72530 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 -0.72530 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 -0.78840 0.00000 0.00000
|
||
|
54 11D-2 0.00000 -0.78840 0.00000 0.00000 0.00000
|
||
|
55 3 H 1S 0.02719 0.00000 -0.03751 -0.08822 -0.11589
|
||
|
56 2S 0.36464 0.00000 -0.57792 0.14259 -0.24802
|
||
|
57 3S -2.95939 0.00000 1.08466 -0.74923 0.31893
|
||
|
58 4PX 0.00000 0.02094 0.00000 0.00000 0.00000
|
||
|
59 4PY 0.00733 0.00000 -0.00012 0.00394 0.00732
|
||
|
60 4PZ -0.00772 0.00000 0.01230 0.00704 -0.00087
|
||
|
61 5PX 0.00000 -0.25817 0.00000 0.00000 0.00000
|
||
|
62 5PY -0.15543 0.00000 0.13997 -0.15323 -0.39195
|
||
|
63 5PZ -0.00610 0.00000 -0.07843 -0.03923 0.01991
|
||
|
64 4 H 1S 0.02719 0.03249 0.01876 -0.08822 -0.11589
|
||
|
65 2S 0.36464 0.50049 0.28896 0.14259 -0.24802
|
||
|
66 3S -2.95939 -0.93934 -0.54233 -0.74923 0.31893
|
||
|
67 4PX -0.00635 0.00514 -0.00912 -0.00342 -0.00634
|
||
|
68 4PY -0.00367 -0.00912 0.01567 -0.00197 -0.00366
|
||
|
69 4PZ -0.00772 -0.01065 -0.00615 0.00704 -0.00087
|
||
|
70 5PX 0.13461 0.04044 0.17240 0.13270 0.33944
|
||
|
71 5PY 0.07772 0.17240 -0.15864 0.07661 0.19597
|
||
|
72 5PZ -0.00610 0.06792 0.03921 -0.03923 0.01991
|
||
|
73 5 H 1S 0.02719 -0.03249 0.01876 -0.08822 -0.11589
|
||
|
74 2S 0.36464 -0.50049 0.28896 0.14259 -0.24802
|
||
|
75 3S -2.95939 0.93934 -0.54233 -0.74923 0.31893
|
||
|
76 4PX 0.00635 0.00514 0.00912 0.00342 0.00634
|
||
|
77 4PY -0.00367 0.00912 0.01567 -0.00197 -0.00366
|
||
|
78 4PZ -0.00772 0.01065 -0.00615 0.00704 -0.00087
|
||
|
79 5PX -0.13461 0.04044 -0.17240 -0.13270 -0.33944
|
||
|
80 5PY 0.07772 -0.17240 -0.15864 0.07661 0.19597
|
||
|
81 5PZ -0.00610 -0.06792 0.03921 -0.03923 0.01991
|
||
|
82 6 H 1S -0.02719 0.00000 0.03751 -0.08822 0.11589
|
||
|
83 2S -0.36464 0.00000 0.57792 0.14259 0.24802
|
||
|
84 3S 2.95939 0.00000 -1.08466 -0.74923 -0.31893
|
||
|
85 4PX 0.00000 0.02094 0.00000 0.00000 0.00000
|
||
|
86 4PY 0.00733 0.00000 -0.00012 -0.00394 0.00732
|
||
|
87 4PZ -0.00772 0.00000 0.01230 -0.00704 -0.00087
|
||
|
88 5PX 0.00000 -0.25817 0.00000 0.00000 0.00000
|
||
|
89 5PY -0.15543 0.00000 0.13997 0.15323 -0.39195
|
||
|
90 5PZ -0.00610 0.00000 -0.07843 0.03923 0.01991
|
||
|
91 7 H 1S -0.02719 0.03249 -0.01876 -0.08822 0.11589
|
||
|
92 2S -0.36464 0.50049 -0.28896 0.14259 0.24802
|
||
|
93 3S 2.95939 -0.93934 0.54233 -0.74923 -0.31893
|
||
|
94 4PX 0.00635 0.00514 0.00912 -0.00342 0.00634
|
||
|
95 4PY -0.00367 0.00912 0.01567 0.00197 -0.00366
|
||
|
96 4PZ -0.00772 0.01065 -0.00615 -0.00704 -0.00087
|
||
|
97 5PX -0.13461 0.04044 -0.17240 0.13270 -0.33944
|
||
|
98 5PY 0.07772 -0.17240 -0.15864 -0.07661 0.19597
|
||
|
99 5PZ -0.00610 -0.06792 0.03921 0.03923 0.01991
|
||
|
100 8 H 1S -0.02719 -0.03249 -0.01876 -0.08822 0.11589
|
||
|
101 2S -0.36464 -0.50049 -0.28896 0.14259 0.24802
|
||
|
102 3S 2.95939 0.93934 0.54233 -0.74923 -0.31893
|
||
|
103 4PX -0.00635 0.00514 -0.00912 0.00342 -0.00634
|
||
|
104 4PY -0.00367 -0.00912 0.01567 0.00197 -0.00366
|
||
|
105 4PZ -0.00772 -0.01065 -0.00615 -0.00704 -0.00087
|
||
|
106 5PX 0.13461 0.04044 0.17240 -0.13270 0.33944
|
||
|
107 5PY 0.07772 0.17240 -0.15864 -0.07661 0.19597
|
||
|
108 5PZ -0.00610 0.06792 0.03921 0.03923 0.01991
|
||
|
41 42 43 44 45
|
||
|
(EG)--V (EG)--V (A1G)--V (A2U)--V (EU)--V
|
||
|
Eigenvalues -- 0.32065 0.32065 0.34536 0.35739 0.37008
|
||
|
1 1 Si 1S 0.00000 0.00000 0.01344 -0.01027 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.08012 0.09684 0.00000
|
||
|
3 3S 0.00000 0.00000 0.06891 0.02254 0.00000
|
||
|
4 4S 0.00000 0.00000 -1.07370 -1.19667 0.00000
|
||
|
5 5S 0.00000 0.00000 2.10000 -4.85413 0.00000
|
||
|
6 6PX 0.00000 0.07572 0.00000 0.00000 0.09484
|
||
|
7 6PY 0.07572 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.08141 -0.07777 0.00000
|
||
|
9 7PX 0.00000 -0.11715 0.00000 0.00000 -0.18635
|
||
|
10 7PY -0.11715 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.17261 0.14174 0.00000
|
||
|
12 8PX 0.00000 0.62889 0.00000 0.00000 3.31518
|
||
|
13 8PY 0.62889 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.09402 5.85811 0.00000
|
||
|
15 9PX 0.00000 -0.68077 0.00000 0.00000 0.59243
|
||
|
16 9PY -0.68077 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.59098 1.65084 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.01408 0.00871 0.00000
|
||
|
19 10D+1 0.00000 0.02336 0.00000 0.00000 0.11518
|
||
|
20 10D-1 0.02336 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.02298 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.02298 0.00000 0.00000 -0.09466
|
||
|
23 11D 0 0.00000 0.00000 -0.56831 -2.78238 0.00000
|
||
|
24 11D+1 0.00000 2.31306 0.00000 0.00000 0.74476
|
||
|
25 11D-1 2.31306 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.16453 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -0.16453 0.00000 0.00000 -0.40587
|
||
|
28 2 Si 1S 0.00000 0.00000 0.01344 0.01027 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.08012 -0.09684 0.00000
|
||
|
30 3S 0.00000 0.00000 0.06891 -0.02254 0.00000
|
||
|
31 4S 0.00000 0.00000 -1.07370 1.19667 0.00000
|
||
|
32 5S 0.00000 0.00000 2.10000 4.85413 0.00000
|
||
|
33 6PX 0.00000 -0.07572 0.00000 0.00000 0.09484
|
||
|
34 6PY -0.07572 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 0.08141 -0.07777 0.00000
|
||
|
36 7PX 0.00000 0.11715 0.00000 0.00000 -0.18635
|
||
|
37 7PY 0.11715 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.00000 -0.17261 0.14174 0.00000
|
||
|
39 8PX 0.00000 -0.62889 0.00000 0.00000 3.31518
|
||
|
40 8PY -0.62889 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00000 0.09402 5.85811 0.00000
|
||
|
42 9PX 0.00000 0.68077 0.00000 0.00000 0.59243
|
||
|
43 9PY 0.68077 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00000 -0.59098 1.65084 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.01408 -0.00871 0.00000
|
||
|
46 10D+1 0.00000 0.02336 0.00000 0.00000 -0.11518
|
||
|
47 10D-1 0.02336 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 -0.02298 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 -0.02298 0.00000 0.00000 0.09466
|
||
|
50 11D 0 0.00000 0.00000 -0.56831 2.78238 0.00000
|
||
|
51 11D+1 0.00000 2.31306 0.00000 0.00000 -0.74476
|
||
|
52 11D-1 2.31306 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 -0.16453 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 -0.16453 0.00000 0.00000 0.40587
|
||
|
55 3 H 1S 0.00247 0.00000 -0.06656 0.02008 0.00000
|
||
|
56 2S -1.69755 0.00000 -0.18831 -1.76999 0.00000
|
||
|
57 3S -0.63028 0.00000 -0.40087 -0.31882 0.00000
|
||
|
58 4PX 0.00000 0.00682 0.00000 0.00000 0.00213
|
||
|
59 4PY -0.00528 0.00000 0.00414 0.00474 0.00000
|
||
|
60 4PZ 0.01652 0.00000 0.00468 0.00061 0.00000
|
||
|
61 5PX 0.00000 -0.30973 0.00000 0.00000 -0.31608
|
||
|
62 5PY 0.58936 0.00000 -0.46209 0.19311 0.00000
|
||
|
63 5PZ -0.07310 0.00000 -0.16378 0.25882 0.00000
|
||
|
64 4 H 1S -0.00124 -0.00214 -0.06656 0.02008 0.04148
|
||
|
65 2S 0.84877 1.47012 -0.18831 -1.76999 2.41298
|
||
|
66 3S 0.31514 0.54584 -0.40087 -0.31882 1.75247
|
||
|
67 4PX -0.00524 -0.00225 -0.00358 -0.00411 0.00436
|
||
|
68 4PY 0.00380 -0.00524 -0.00207 -0.00237 0.00129
|
||
|
69 4PZ -0.00826 -0.01431 0.00468 0.00061 -0.00284
|
||
|
70 5PX 0.38931 0.36458 0.40018 -0.16724 0.86731
|
||
|
71 5PY -0.08496 0.38931 0.23105 -0.09656 0.68323
|
||
|
72 5PZ 0.03655 0.06330 -0.16378 0.25882 -0.23255
|
||
|
73 5 H 1S -0.00124 0.00214 -0.06656 0.02008 -0.04148
|
||
|
74 2S 0.84877 -1.47012 -0.18831 -1.76999 -2.41298
|
||
|
75 3S 0.31514 -0.54584 -0.40087 -0.31882 -1.75247
|
||
|
76 4PX 0.00524 -0.00225 0.00358 0.00411 0.00436
|
||
|
77 4PY 0.00380 0.00524 -0.00207 -0.00237 -0.00129
|
||
|
78 4PZ -0.00826 0.01431 0.00468 0.00061 0.00284
|
||
|
79 5PX -0.38931 0.36458 -0.40018 0.16724 0.86731
|
||
|
80 5PY -0.08496 -0.38931 0.23105 -0.09656 -0.68323
|
||
|
81 5PZ 0.03655 -0.06330 -0.16378 0.25882 0.23255
|
||
|
82 6 H 1S 0.00247 0.00000 -0.06656 -0.02008 0.00000
|
||
|
83 2S -1.69755 0.00000 -0.18831 1.76999 0.00000
|
||
|
84 3S -0.63028 0.00000 -0.40087 0.31882 0.00000
|
||
|
85 4PX 0.00000 -0.00682 0.00000 0.00000 0.00213
|
||
|
86 4PY 0.00528 0.00000 -0.00414 0.00474 0.00000
|
||
|
87 4PZ -0.01652 0.00000 -0.00468 0.00061 0.00000
|
||
|
88 5PX 0.00000 0.30973 0.00000 0.00000 -0.31608
|
||
|
89 5PY -0.58936 0.00000 0.46209 0.19311 0.00000
|
||
|
90 5PZ 0.07310 0.00000 0.16378 0.25882 0.00000
|
||
|
91 7 H 1S -0.00124 0.00214 -0.06656 -0.02008 0.04148
|
||
|
92 2S 0.84877 -1.47012 -0.18831 1.76999 2.41298
|
||
|
93 3S 0.31514 -0.54584 -0.40087 0.31882 1.75247
|
||
|
94 4PX -0.00524 0.00225 -0.00358 0.00411 0.00436
|
||
|
95 4PY -0.00380 -0.00524 0.00207 -0.00237 -0.00129
|
||
|
96 4PZ 0.00826 -0.01431 -0.00468 0.00061 0.00284
|
||
|
97 5PX 0.38931 -0.36458 0.40018 0.16724 0.86731
|
||
|
98 5PY 0.08496 0.38931 -0.23105 -0.09656 -0.68323
|
||
|
99 5PZ -0.03655 0.06330 0.16378 0.25882 0.23255
|
||
|
100 8 H 1S -0.00124 -0.00214 -0.06656 -0.02008 -0.04148
|
||
|
101 2S 0.84877 1.47012 -0.18831 1.76999 -2.41298
|
||
|
102 3S 0.31514 0.54584 -0.40087 0.31882 -1.75247
|
||
|
103 4PX 0.00524 0.00225 0.00358 -0.00411 0.00436
|
||
|
104 4PY -0.00380 0.00524 0.00207 -0.00237 0.00129
|
||
|
105 4PZ 0.00826 0.01431 -0.00468 0.00061 -0.00284
|
||
|
106 5PX -0.38931 -0.36458 -0.40018 -0.16724 0.86731
|
||
|
107 5PY 0.08496 -0.38931 -0.23105 -0.09656 0.68323
|
||
|
108 5PZ -0.03655 -0.06330 0.16378 0.25882 -0.23255
|
||
|
46 47 48 49 50
|
||
|
(EU)--V (EG)--V (EG)--V (EG)--V (EG)--V
|
||
|
Eigenvalues -- 0.37008 0.39953 0.39953 0.41009 0.41009
|
||
|
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 -0.05665 0.04084 0.00000
|
||
|
7 6PY 0.09484 0.05665 0.00000 0.00000 0.04084
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.14231 -0.06187 0.00000
|
||
|
10 7PY -0.18635 -0.14231 0.00000 0.00000 -0.06187
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 1.80663 4.67694 0.00000
|
||
|
13 8PY 3.31518 -1.80663 0.00000 0.00000 4.67694
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.29726 0.48913 0.00000
|
||
|
16 9PY 0.59243 -0.29726 0.00000 0.00000 0.48913
|
||
|
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 -0.00204 0.03684 0.00000
|
||
|
20 10D-1 0.11518 0.00204 0.00000 0.00000 0.03684
|
||
|
21 10D+2 -0.09466 -0.01829 0.00000 0.00000 -0.05466
|
||
|
22 10D-2 0.00000 0.00000 0.01829 -0.05466 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 1.26572 -1.16341 0.00000
|
||
|
25 11D-1 0.74476 -1.26572 0.00000 0.00000 -1.16341
|
||
|
26 11D+2 -0.40587 1.10078 0.00000 0.00000 -0.61900
|
||
|
27 11D-2 0.00000 0.00000 -1.10078 -0.61900 0.00000
|
||
|
28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.05665 -0.04084 0.00000
|
||
|
34 6PY 0.09484 -0.05665 0.00000 0.00000 -0.04084
|
||
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.00000 -0.14231 0.06187 0.00000
|
||
|
37 7PY -0.18635 0.14231 0.00000 0.00000 0.06187
|
||
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8PX 0.00000 0.00000 -1.80663 -4.67694 0.00000
|
||
|
40 8PY 3.31518 1.80663 0.00000 0.00000 -4.67694
|
||
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.00000 -0.29726 -0.48913 0.00000
|
||
|
43 9PY 0.59243 0.29726 0.00000 0.00000 -0.48913
|
||
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 -0.00204 0.03684 0.00000
|
||
|
47 10D-1 -0.11518 0.00204 0.00000 0.00000 0.03684
|
||
|
48 10D+2 0.09466 -0.01829 0.00000 0.00000 -0.05466
|
||
|
49 10D-2 0.00000 0.00000 0.01829 -0.05466 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 1.26572 -1.16341 0.00000
|
||
|
52 11D-1 -0.74476 -1.26572 0.00000 0.00000 -1.16341
|
||
|
53 11D+2 0.40587 1.10078 0.00000 0.00000 -0.61900
|
||
|
54 11D-2 0.00000 0.00000 -1.10078 -0.61900 0.00000
|
||
|
55 3 H 1S -0.04790 0.07282 0.00000 0.00000 -0.05039
|
||
|
56 2S -2.78627 2.68936 0.00000 0.00000 -2.84491
|
||
|
57 3S -2.02358 0.51588 0.00000 0.00000 -1.19757
|
||
|
58 4PX 0.00000 0.00000 0.00171 -0.00197 0.00000
|
||
|
59 4PY 0.00510 -0.00800 0.00000 0.00000 0.00391
|
||
|
60 4PZ 0.00327 -0.00507 0.00000 0.00000 -0.00338
|
||
|
61 5PX 0.00000 0.00000 0.19930 -0.03841 0.00000
|
||
|
62 5PY 1.26177 -0.16571 0.00000 0.00000 1.19544
|
||
|
63 5PZ 0.26853 0.37746 0.00000 0.00000 0.56388
|
||
|
64 4 H 1S 0.02395 -0.03641 0.06306 0.04364 0.02519
|
||
|
65 2S 1.39313 -1.34468 2.32905 2.46376 1.42245
|
||
|
66 3S 1.01179 -0.25794 0.44676 1.03713 0.59879
|
||
|
67 4PX 0.00129 -0.00272 0.00643 0.00244 0.00254
|
||
|
68 4PY 0.00287 -0.00329 0.00272 0.00254 -0.00050
|
||
|
69 4PZ -0.00164 0.00254 -0.00439 0.00292 0.00169
|
||
|
70 5PX 0.68323 0.01455 0.17410 0.88698 0.53427
|
||
|
71 5PY 0.07839 -0.19090 -0.01455 0.53427 0.27005
|
||
|
72 5PZ -0.13426 -0.18873 0.32689 -0.48833 -0.28194
|
||
|
73 5 H 1S 0.02395 -0.03641 -0.06306 -0.04364 0.02519
|
||
|
74 2S 1.39313 -1.34468 -2.32905 -2.46376 1.42245
|
||
|
75 3S 1.01179 -0.25794 -0.44676 -1.03713 0.59879
|
||
|
76 4PX -0.00129 0.00272 0.00643 0.00244 -0.00254
|
||
|
77 4PY 0.00287 -0.00329 -0.00272 -0.00254 -0.00050
|
||
|
78 4PZ -0.00164 0.00254 0.00439 -0.00292 0.00169
|
||
|
79 5PX -0.68323 -0.01455 0.17410 0.88698 -0.53427
|
||
|
80 5PY 0.07839 -0.19090 0.01455 -0.53427 0.27005
|
||
|
81 5PZ -0.13426 -0.18873 -0.32689 0.48833 -0.28194
|
||
|
82 6 H 1S 0.04790 0.07282 0.00000 0.00000 -0.05039
|
||
|
83 2S 2.78627 2.68936 0.00000 0.00000 -2.84491
|
||
|
84 3S 2.02358 0.51588 0.00000 0.00000 -1.19757
|
||
|
85 4PX 0.00000 0.00000 -0.00171 0.00197 0.00000
|
||
|
86 4PY 0.00510 0.00800 0.00000 0.00000 -0.00391
|
||
|
87 4PZ 0.00327 0.00507 0.00000 0.00000 0.00338
|
||
|
88 5PX 0.00000 0.00000 -0.19930 0.03841 0.00000
|
||
|
89 5PY 1.26177 0.16571 0.00000 0.00000 -1.19544
|
||
|
90 5PZ 0.26853 -0.37746 0.00000 0.00000 -0.56388
|
||
|
91 7 H 1S -0.02395 -0.03641 -0.06306 -0.04364 0.02519
|
||
|
92 2S -1.39313 -1.34468 -2.32905 -2.46376 1.42245
|
||
|
93 3S -1.01179 -0.25794 -0.44676 -1.03713 0.59879
|
||
|
94 4PX -0.00129 -0.00272 -0.00643 -0.00244 0.00254
|
||
|
95 4PY 0.00287 0.00329 0.00272 0.00254 0.00050
|
||
|
96 4PZ -0.00164 -0.00254 -0.00439 0.00292 -0.00169
|
||
|
97 5PX -0.68323 0.01455 -0.17410 -0.88698 0.53427
|
||
|
98 5PY 0.07839 0.19090 -0.01455 0.53427 -0.27005
|
||
|
99 5PZ -0.13426 0.18873 0.32689 -0.48833 0.28194
|
||
|
100 8 H 1S -0.02395 -0.03641 0.06306 0.04364 0.02519
|
||
|
101 2S -1.39313 -1.34468 2.32905 2.46376 1.42245
|
||
|
102 3S -1.01179 -0.25794 0.44676 1.03713 0.59879
|
||
|
103 4PX 0.00129 0.00272 -0.00643 -0.00244 -0.00254
|
||
|
104 4PY 0.00287 0.00329 -0.00272 -0.00254 0.00050
|
||
|
105 4PZ -0.00164 -0.00254 0.00439 -0.00292 -0.00169
|
||
|
106 5PX 0.68323 -0.01455 -0.17410 -0.88698 -0.53427
|
||
|
107 5PY 0.07839 0.19090 0.01455 -0.53427 -0.27005
|
||
|
108 5PZ -0.13426 0.18873 -0.32689 0.48833 0.28194
|
||
|
51 52 53 54 55
|
||
|
(A1U)--V (EU)--V (EU)--V (A1G)--V (A2G)--V
|
||
|
Eigenvalues -- 0.42204 0.43624 0.43624 0.46731 0.46739
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00260 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.08762 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.12095 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 10.14012 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -1.48456 0.00000
|
||
|
6 6PX 0.00000 -0.05171 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.05171 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.03006 0.00000
|
||
|
9 7PX 0.00000 0.17650 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.17650 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -0.18236 0.00000
|
||
|
12 8PX 0.00000 5.30750 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -5.30750 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 2.08937 0.00000
|
||
|
15 9PX 0.00000 1.76102 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -1.76102 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.38470 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.11080 0.00000
|
||
|
19 10D+1 0.00000 -0.16023 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.16023 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00305 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.00305 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -2.41934 0.00000
|
||
|
24 11D+1 0.00000 1.81831 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -1.81831 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 3.43727 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -3.43727 0.00000 0.00000 0.00000
|
||
|
28 2 Si 1S 0.00000 0.00000 0.00000 0.00260 0.00000
|
||
|
29 2S 0.00000 0.00000 0.00000 -0.08762 0.00000
|
||
|
30 3S 0.00000 0.00000 0.00000 -0.12095 0.00000
|
||
|
31 4S 0.00000 0.00000 0.00000 10.14012 0.00000
|
||
|
32 5S 0.00000 0.00000 0.00000 -1.48456 0.00000
|
||
|
33 6PX 0.00000 -0.05171 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.05171 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 0.00000 -0.03006 0.00000
|
||
|
36 7PX 0.00000 0.17650 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00000 -0.17650 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.00000 0.00000 0.18236 0.00000
|
||
|
39 8PX 0.00000 5.30750 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 0.00000 -5.30750 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00000 0.00000 -2.08937 0.00000
|
||
|
42 9PX 0.00000 1.76102 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 0.00000 -1.76102 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00000 0.00000 -0.38470 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.00000 0.11080 0.00000
|
||
|
46 10D+1 0.00000 0.16023 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 -0.16023 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 -0.00305 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00305 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00000 -2.41934 0.00000
|
||
|
51 11D+1 0.00000 -1.81831 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 1.81831 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 -3.43727 0.00000 0.00000
|
||
|
54 11D-2 0.00000 3.43727 0.00000 0.00000 0.00000
|
||
|
55 3 H 1S 0.00000 0.00000 0.04357 -0.05204 0.00000
|
||
|
56 2S 0.00000 0.00000 5.88439 -3.20486 0.00000
|
||
|
57 3S 0.00000 0.00000 3.20315 0.14449 0.00000
|
||
|
58 4PX -0.01597 -0.00258 0.00000 0.00000 -0.01176
|
||
|
59 4PY 0.00000 0.00000 -0.00754 -0.00358 0.00000
|
||
|
60 4PZ 0.00000 0.00000 -0.00115 -0.01340 0.00000
|
||
|
61 5PX 0.61795 0.05667 0.00000 0.00000 0.64992
|
||
|
62 5PY 0.00000 0.00000 -0.36815 0.81277 0.00000
|
||
|
63 5PZ 0.00000 0.00000 -0.36178 0.80857 0.00000
|
||
|
64 4 H 1S 0.00000 0.03773 -0.02178 -0.05204 0.00000
|
||
|
65 2S 0.00000 5.09603 -2.94220 -3.20486 0.00000
|
||
|
66 3S 0.00000 2.77401 -1.60158 0.14449 0.00000
|
||
|
67 4PX 0.00799 0.00501 -0.00438 0.00310 0.00588
|
||
|
68 4PY -0.01383 0.00438 0.00005 0.00179 -0.01019
|
||
|
69 4PZ 0.00000 -0.00099 0.00057 -0.01340 0.00000
|
||
|
70 5PX -0.30897 0.29028 -0.13488 -0.70388 -0.32496
|
||
|
71 5PY 0.53516 0.13488 -0.13454 -0.40639 0.56285
|
||
|
72 5PZ 0.00000 -0.31331 0.18089 0.80857 0.00000
|
||
|
73 5 H 1S 0.00000 -0.03773 -0.02178 -0.05204 0.00000
|
||
|
74 2S 0.00000 -5.09603 -2.94220 -3.20486 0.00000
|
||
|
75 3S 0.00000 -2.77401 -1.60158 0.14449 0.00000
|
||
|
76 4PX 0.00799 0.00501 0.00438 -0.00310 0.00588
|
||
|
77 4PY 0.01383 -0.00438 0.00005 0.00179 0.01019
|
||
|
78 4PZ 0.00000 0.00099 0.00057 -0.01340 0.00000
|
||
|
79 5PX -0.30897 0.29028 0.13488 0.70388 -0.32496
|
||
|
80 5PY -0.53516 -0.13488 -0.13454 -0.40639 -0.56285
|
||
|
81 5PZ 0.00000 0.31331 0.18089 0.80857 0.00000
|
||
|
82 6 H 1S 0.00000 0.00000 -0.04357 -0.05204 0.00000
|
||
|
83 2S 0.00000 0.00000 -5.88439 -3.20486 0.00000
|
||
|
84 3S 0.00000 0.00000 -3.20315 0.14449 0.00000
|
||
|
85 4PX -0.01597 -0.00258 0.00000 0.00000 0.01176
|
||
|
86 4PY 0.00000 0.00000 -0.00754 0.00358 0.00000
|
||
|
87 4PZ 0.00000 0.00000 -0.00115 0.01340 0.00000
|
||
|
88 5PX 0.61795 0.05667 0.00000 0.00000 -0.64992
|
||
|
89 5PY 0.00000 0.00000 -0.36815 -0.81277 0.00000
|
||
|
90 5PZ 0.00000 0.00000 -0.36178 -0.80857 0.00000
|
||
|
91 7 H 1S 0.00000 0.03773 0.02178 -0.05204 0.00000
|
||
|
92 2S 0.00000 5.09603 2.94220 -3.20486 0.00000
|
||
|
93 3S 0.00000 2.77401 1.60158 0.14449 0.00000
|
||
|
94 4PX 0.00799 0.00501 0.00438 0.00310 -0.00588
|
||
|
95 4PY 0.01383 -0.00438 0.00005 -0.00179 -0.01019
|
||
|
96 4PZ 0.00000 0.00099 0.00057 0.01340 0.00000
|
||
|
97 5PX -0.30897 0.29028 0.13488 -0.70388 0.32496
|
||
|
98 5PY -0.53516 -0.13488 -0.13454 0.40639 0.56285
|
||
|
99 5PZ 0.00000 0.31331 0.18089 -0.80857 0.00000
|
||
|
100 8 H 1S 0.00000 -0.03773 0.02178 -0.05204 0.00000
|
||
|
101 2S 0.00000 -5.09603 2.94220 -3.20486 0.00000
|
||
|
102 3S 0.00000 -2.77401 1.60158 0.14449 0.00000
|
||
|
103 4PX 0.00799 0.00501 -0.00438 -0.00310 -0.00588
|
||
|
104 4PY -0.01383 0.00438 0.00005 -0.00179 0.01019
|
||
|
105 4PZ 0.00000 -0.00099 0.00057 0.01340 0.00000
|
||
|
106 5PX -0.30897 0.29028 -0.13488 0.70388 0.32496
|
||
|
107 5PY 0.53516 0.13488 -0.13454 0.40639 -0.56285
|
||
|
108 5PZ 0.00000 -0.31331 0.18089 -0.80857 0.00000
|
||
|
56 57 58 59 60
|
||
|
(EG)--V (EG)--V (A2U)--V (EU)--V (EU)--V
|
||
|
Eigenvalues -- 0.53746 0.53746 0.54393 0.54681 0.54681
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.00407 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00462 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.05900 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 3.82712 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -9.15573 0.00000 0.00000
|
||
|
6 6PX -0.06498 0.00000 0.00000 0.00000 0.02578
|
||
|
7 6PY 0.00000 -0.06498 0.00000 0.02578 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.03494 0.00000 0.00000
|
||
|
9 7PX 0.19773 0.00000 0.00000 0.00000 -0.11528
|
||
|
10 7PY 0.00000 0.19773 0.00000 -0.11528 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.22019 0.00000 0.00000
|
||
|
12 8PX 8.81544 0.00000 0.00000 0.00000 1.26044
|
||
|
13 8PY 0.00000 8.81544 0.00000 1.26044 0.00000
|
||
|
14 8PZ 0.00000 0.00000 10.35445 0.00000 0.00000
|
||
|
15 9PX 1.91474 0.00000 0.00000 0.00000 -1.03016
|
||
|
16 9PY 0.00000 1.91474 0.00000 -1.03016 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.63244 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.11097 0.00000 0.00000
|
||
|
19 10D+1 0.10129 0.00000 0.00000 0.00000 -0.13310
|
||
|
20 10D-1 0.00000 0.10129 0.00000 -0.13310 0.00000
|
||
|
21 10D+2 0.00000 0.15581 0.00000 -0.25847 0.00000
|
||
|
22 10D-2 0.15581 0.00000 0.00000 0.00000 -0.25847
|
||
|
23 11D 0 0.00000 0.00000 -1.55702 0.00000 0.00000
|
||
|
24 11D+1 -2.28086 0.00000 0.00000 0.00000 1.30387
|
||
|
25 11D-1 0.00000 -2.28086 0.00000 1.30387 0.00000
|
||
|
26 11D+2 0.00000 -2.17342 0.00000 2.26954 0.00000
|
||
|
27 11D-2 -2.17342 0.00000 0.00000 0.00000 2.26954
|
||
|
28 2 Si 1S 0.00000 0.00000 0.00407 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.00462 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 0.05900 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -3.82712 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 9.15573 0.00000 0.00000
|
||
|
33 6PX 0.06498 0.00000 0.00000 0.00000 0.02578
|
||
|
34 6PY 0.00000 0.06498 0.00000 0.02578 0.00000
|
||
|
35 6PZ 0.00000 0.00000 0.03494 0.00000 0.00000
|
||
|
36 7PX -0.19773 0.00000 0.00000 0.00000 -0.11528
|
||
|
37 7PY 0.00000 -0.19773 0.00000 -0.11528 0.00000
|
||
|
38 7PZ 0.00000 0.00000 -0.22019 0.00000 0.00000
|
||
|
39 8PX -8.81544 0.00000 0.00000 0.00000 1.26044
|
||
|
40 8PY 0.00000 -8.81544 0.00000 1.26044 0.00000
|
||
|
41 8PZ 0.00000 0.00000 10.35445 0.00000 0.00000
|
||
|
42 9PX -1.91474 0.00000 0.00000 0.00000 -1.03016
|
||
|
43 9PY 0.00000 -1.91474 0.00000 -1.03016 0.00000
|
||
|
44 9PZ 0.00000 0.00000 0.63244 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.11097 0.00000 0.00000
|
||
|
46 10D+1 0.10129 0.00000 0.00000 0.00000 0.13310
|
||
|
47 10D-1 0.00000 0.10129 0.00000 0.13310 0.00000
|
||
|
48 10D+2 0.00000 0.15581 0.00000 0.25847 0.00000
|
||
|
49 10D-2 0.15581 0.00000 0.00000 0.00000 0.25847
|
||
|
50 11D 0 0.00000 0.00000 1.55702 0.00000 0.00000
|
||
|
51 11D+1 -2.28086 0.00000 0.00000 0.00000 -1.30387
|
||
|
52 11D-1 0.00000 -2.28086 0.00000 -1.30387 0.00000
|
||
|
53 11D+2 0.00000 -2.17342 0.00000 -2.26954 0.00000
|
||
|
54 11D-2 -2.17342 0.00000 0.00000 0.00000 -2.26954
|
||
|
55 3 H 1S 0.00000 -0.04880 -0.08375 0.07141 0.00000
|
||
|
56 2S 0.00000 -5.59056 -3.53795 0.05458 0.00000
|
||
|
57 3S 0.00000 -2.06049 1.03127 1.74459 0.00000
|
||
|
58 4PX 0.01358 0.00000 0.00000 0.00000 0.01774
|
||
|
59 4PY 0.00000 0.00793 -0.00141 0.00790 0.00000
|
||
|
60 4PZ 0.00000 -0.02998 0.01902 0.01702 0.00000
|
||
|
61 5PX -0.30728 0.00000 0.00000 0.00000 -1.51273
|
||
|
62 5PY 0.00000 0.46368 1.28956 0.13808 0.00000
|
||
|
63 5PZ 0.00000 1.90169 -0.70469 -0.93243 0.00000
|
||
|
64 4 H 1S 0.04226 0.02440 -0.08375 -0.03570 -0.06184
|
||
|
65 2S 4.84157 2.79528 -3.53795 -0.02729 -0.04727
|
||
|
66 3S 1.78444 1.03025 1.03127 -0.87230 -1.51086
|
||
|
67 4PX 0.00934 -0.00245 0.00122 -0.00426 0.01036
|
||
|
68 4PY -0.00245 0.01217 0.00070 0.01528 -0.00426
|
||
|
69 4PZ 0.02596 0.01499 0.01902 -0.00851 -0.01474
|
||
|
70 5PX 0.27094 0.33384 -1.11679 0.71482 -0.27462
|
||
|
71 5PY 0.33384 -0.11454 -0.64478 -1.10003 0.71482
|
||
|
72 5PZ -1.64691 -0.95085 -0.70469 0.46622 0.80751
|
||
|
73 5 H 1S -0.04226 0.02440 -0.08375 -0.03570 0.06184
|
||
|
74 2S -4.84157 2.79528 -3.53795 -0.02729 0.04727
|
||
|
75 3S -1.78444 1.03025 1.03127 -0.87230 1.51086
|
||
|
76 4PX 0.00934 0.00245 -0.00122 0.00426 0.01036
|
||
|
77 4PY 0.00245 0.01217 0.00070 0.01528 0.00426
|
||
|
78 4PZ -0.02596 0.01499 0.01902 -0.00851 0.01474
|
||
|
79 5PX 0.27094 -0.33384 1.11679 -0.71482 -0.27462
|
||
|
80 5PY -0.33384 -0.11454 -0.64478 -1.10003 -0.71482
|
||
|
81 5PZ 1.64691 -0.95085 -0.70469 0.46622 -0.80751
|
||
|
82 6 H 1S 0.00000 -0.04880 0.08375 -0.07141 0.00000
|
||
|
83 2S 0.00000 -5.59056 3.53795 -0.05458 0.00000
|
||
|
84 3S 0.00000 -2.06049 -1.03127 -1.74459 0.00000
|
||
|
85 4PX -0.01358 0.00000 0.00000 0.00000 0.01774
|
||
|
86 4PY 0.00000 -0.00793 -0.00141 0.00790 0.00000
|
||
|
87 4PZ 0.00000 0.02998 0.01902 0.01702 0.00000
|
||
|
88 5PX 0.30728 0.00000 0.00000 0.00000 -1.51273
|
||
|
89 5PY 0.00000 -0.46368 1.28956 0.13808 0.00000
|
||
|
90 5PZ 0.00000 -1.90169 -0.70469 -0.93243 0.00000
|
||
|
91 7 H 1S -0.04226 0.02440 0.08375 0.03570 -0.06184
|
||
|
92 2S -4.84157 2.79528 3.53795 0.02729 -0.04727
|
||
|
93 3S -1.78444 1.03025 -1.03127 0.87230 -1.51086
|
||
|
94 4PX -0.00934 -0.00245 -0.00122 0.00426 0.01036
|
||
|
95 4PY -0.00245 -0.01217 0.00070 0.01528 0.00426
|
||
|
96 4PZ 0.02596 -0.01499 0.01902 -0.00851 0.01474
|
||
|
97 5PX -0.27094 0.33384 1.11679 -0.71482 -0.27462
|
||
|
98 5PY 0.33384 0.11454 -0.64478 -1.10003 -0.71482
|
||
|
99 5PZ -1.64691 0.95085 -0.70469 0.46622 -0.80751
|
||
|
100 8 H 1S 0.04226 0.02440 0.08375 0.03570 0.06184
|
||
|
101 2S 4.84157 2.79528 3.53795 0.02729 0.04727
|
||
|
102 3S 1.78444 1.03025 -1.03127 0.87230 1.51086
|
||
|
103 4PX -0.00934 0.00245 0.00122 -0.00426 0.01036
|
||
|
104 4PY 0.00245 -0.01217 0.00070 0.01528 -0.00426
|
||
|
105 4PZ -0.02596 -0.01499 0.01902 -0.00851 -0.01474
|
||
|
106 5PX -0.27094 -0.33384 -1.11679 0.71482 -0.27462
|
||
|
107 5PY -0.33384 0.11454 -0.64478 -1.10003 0.71482
|
||
|
108 5PZ 1.64691 0.95085 -0.70469 0.46622 0.80751
|
||
|
61 62 63 64 65
|
||
|
(EG)--V (EG)--V (A2U)--V (EU)--V (EU)--V
|
||
|
Eigenvalues -- 0.58474 0.58474 0.59132 0.60644 0.60644
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00118 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.20903 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.39122 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 12.41601 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -9.02840 0.00000 0.00000
|
||
|
6 6PX 0.00000 -0.00711 0.00000 0.02070 0.00000
|
||
|
7 6PY -0.00711 0.00000 0.00000 0.00000 0.02070
|
||
|
8 6PZ 0.00000 0.00000 0.12318 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.01519 0.00000 -0.06405 0.00000
|
||
|
10 7PY -0.01519 0.00000 0.00000 0.00000 -0.06405
|
||
|
11 7PZ 0.00000 0.00000 -0.34783 0.00000 0.00000
|
||
|
12 8PX 0.00000 4.14107 0.00000 -1.33436 0.00000
|
||
|
13 8PY 4.14107 0.00000 0.00000 0.00000 -1.33436
|
||
|
14 8PZ 0.00000 0.00000 2.19887 0.00000 0.00000
|
||
|
15 9PX 0.00000 -1.19479 0.00000 -0.33312 0.00000
|
||
|
16 9PY -1.19479 0.00000 0.00000 0.00000 -0.33312
|
||
|
17 9PZ 0.00000 0.00000 0.76747 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.20955 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.04433 0.00000 -0.09746 0.00000
|
||
|
20 10D-1 -0.04433 0.00000 0.00000 0.00000 -0.09746
|
||
|
21 10D+2 -0.19194 0.00000 0.00000 0.00000 -0.03801
|
||
|
22 10D-2 0.00000 -0.19194 0.00000 -0.03801 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.64155 0.00000 0.00000
|
||
|
24 11D+1 0.00000 1.60339 0.00000 -1.34743 0.00000
|
||
|
25 11D-1 1.60339 0.00000 0.00000 0.00000 -1.34743
|
||
|
26 11D+2 0.65040 0.00000 0.00000 0.00000 2.35202
|
||
|
27 11D-2 0.00000 0.65040 0.00000 2.35202 0.00000
|
||
|
28 2 Si 1S 0.00000 0.00000 -0.00118 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 0.20903 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 0.39122 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -12.41601 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 9.02840 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00711 0.00000 0.02070 0.00000
|
||
|
34 6PY 0.00711 0.00000 0.00000 0.00000 0.02070
|
||
|
35 6PZ 0.00000 0.00000 0.12318 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.01519 0.00000 -0.06405 0.00000
|
||
|
37 7PY 0.01519 0.00000 0.00000 0.00000 -0.06405
|
||
|
38 7PZ 0.00000 0.00000 -0.34783 0.00000 0.00000
|
||
|
39 8PX 0.00000 -4.14107 0.00000 -1.33436 0.00000
|
||
|
40 8PY -4.14107 0.00000 0.00000 0.00000 -1.33436
|
||
|
41 8PZ 0.00000 0.00000 2.19887 0.00000 0.00000
|
||
|
42 9PX 0.00000 1.19479 0.00000 -0.33312 0.00000
|
||
|
43 9PY 1.19479 0.00000 0.00000 0.00000 -0.33312
|
||
|
44 9PZ 0.00000 0.00000 0.76747 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.20955 0.00000 0.00000
|
||
|
46 10D+1 0.00000 -0.04433 0.00000 0.09746 0.00000
|
||
|
47 10D-1 -0.04433 0.00000 0.00000 0.00000 0.09746
|
||
|
48 10D+2 -0.19194 0.00000 0.00000 0.00000 0.03801
|
||
|
49 10D-2 0.00000 -0.19194 0.00000 0.03801 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.64155 0.00000 0.00000
|
||
|
51 11D+1 0.00000 1.60339 0.00000 1.34743 0.00000
|
||
|
52 11D-1 1.60339 0.00000 0.00000 0.00000 1.34743
|
||
|
53 11D+2 0.65040 0.00000 0.00000 0.00000 -2.35202
|
||
|
54 11D-2 0.00000 0.65040 0.00000 -2.35202 0.00000
|
||
|
55 3 H 1S 0.01691 0.00000 -0.07191 0.00000 -0.01569
|
||
|
56 2S -3.02690 0.00000 -3.48488 0.00000 2.58756
|
||
|
57 3S 0.94004 0.00000 0.90154 0.00000 0.60872
|
||
|
58 4PX 0.00000 0.02767 0.00000 0.01318 0.00000
|
||
|
59 4PY 0.01689 0.00000 0.00051 0.00000 0.00170
|
||
|
60 4PZ 0.00636 0.00000 -0.01086 0.00000 -0.01950
|
||
|
61 5PX 0.00000 -1.70078 0.00000 -0.91556 0.00000
|
||
|
62 5PY 0.39445 0.00000 1.44174 0.00000 -0.37359
|
||
|
63 5PZ -0.36707 0.00000 0.93950 0.00000 1.00457
|
||
|
64 4 H 1S -0.00846 -0.01464 -0.07191 0.01359 0.00784
|
||
|
65 2S 1.51345 2.62137 -3.48488 -2.24089 -1.29378
|
||
|
66 3S -0.47002 -0.81410 0.90154 -0.52717 -0.30436
|
||
|
67 4PX -0.00467 0.01959 -0.00044 0.00457 -0.00497
|
||
|
68 4PY 0.02497 -0.00467 -0.00025 -0.00497 0.01031
|
||
|
69 4PZ -0.00318 -0.00551 -0.01086 0.01689 0.00975
|
||
|
70 5PX 0.90726 -0.12935 -1.24858 -0.50908 0.23468
|
||
|
71 5PY -1.17697 0.90726 -0.72087 0.23468 -0.78007
|
||
|
72 5PZ 0.18354 0.31789 0.93950 -0.86999 -0.50229
|
||
|
73 5 H 1S -0.00846 0.01464 -0.07191 -0.01359 0.00784
|
||
|
74 2S 1.51345 -2.62137 -3.48488 2.24089 -1.29378
|
||
|
75 3S -0.47002 0.81410 0.90154 0.52717 -0.30436
|
||
|
76 4PX 0.00467 0.01959 0.00044 0.00457 0.00497
|
||
|
77 4PY 0.02497 0.00467 -0.00025 0.00497 0.01031
|
||
|
78 4PZ -0.00318 0.00551 -0.01086 -0.01689 0.00975
|
||
|
79 5PX -0.90726 -0.12935 1.24858 -0.50908 -0.23468
|
||
|
80 5PY -1.17697 -0.90726 -0.72087 -0.23468 -0.78007
|
||
|
81 5PZ 0.18354 -0.31789 0.93950 0.86999 -0.50229
|
||
|
82 6 H 1S 0.01691 0.00000 0.07191 0.00000 0.01569
|
||
|
83 2S -3.02690 0.00000 3.48488 0.00000 -2.58756
|
||
|
84 3S 0.94004 0.00000 -0.90154 0.00000 -0.60872
|
||
|
85 4PX 0.00000 -0.02767 0.00000 0.01318 0.00000
|
||
|
86 4PY -0.01689 0.00000 0.00051 0.00000 0.00170
|
||
|
87 4PZ -0.00636 0.00000 -0.01086 0.00000 -0.01950
|
||
|
88 5PX 0.00000 1.70078 0.00000 -0.91556 0.00000
|
||
|
89 5PY -0.39445 0.00000 1.44174 0.00000 -0.37359
|
||
|
90 5PZ 0.36707 0.00000 0.93950 0.00000 1.00457
|
||
|
91 7 H 1S -0.00846 0.01464 0.07191 0.01359 -0.00784
|
||
|
92 2S 1.51345 -2.62137 3.48488 -2.24089 1.29378
|
||
|
93 3S -0.47002 0.81410 -0.90154 -0.52717 0.30436
|
||
|
94 4PX -0.00467 -0.01959 0.00044 0.00457 0.00497
|
||
|
95 4PY -0.02497 -0.00467 -0.00025 0.00497 0.01031
|
||
|
96 4PZ 0.00318 -0.00551 -0.01086 -0.01689 0.00975
|
||
|
97 5PX 0.90726 0.12935 1.24858 -0.50908 -0.23468
|
||
|
98 5PY 1.17697 0.90726 -0.72087 -0.23468 -0.78007
|
||
|
99 5PZ -0.18354 0.31789 0.93950 0.86999 -0.50229
|
||
|
100 8 H 1S -0.00846 -0.01464 0.07191 -0.01359 -0.00784
|
||
|
101 2S 1.51345 2.62137 3.48488 2.24089 1.29378
|
||
|
102 3S -0.47002 -0.81410 -0.90154 0.52717 0.30436
|
||
|
103 4PX 0.00467 -0.01959 -0.00044 0.00457 -0.00497
|
||
|
104 4PY -0.02497 0.00467 -0.00025 -0.00497 0.01031
|
||
|
105 4PZ 0.00318 0.00551 -0.01086 0.01689 0.00975
|
||
|
106 5PX -0.90726 0.12935 -1.24858 -0.50908 0.23468
|
||
|
107 5PY 1.17697 -0.90726 -0.72087 0.23468 -0.78007
|
||
|
108 5PZ -0.18354 -0.31789 0.93950 -0.86999 -0.50229
|
||
|
66 67 68 69 70
|
||
|
(EU)--V (EU)--V (A1G)--V (A1G)--V (A2U)--V
|
||
|
Eigenvalues -- 0.69076 0.69076 0.69409 0.70201 0.71742
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.05783 -0.00406 0.03702
|
||
|
2 2S 0.00000 0.00000 -0.37808 -0.22392 -0.04212
|
||
|
3 3S 0.00000 0.00000 -1.82170 -0.51737 0.60307
|
||
|
4 4S 0.00000 0.00000 11.68230 16.13311 6.39012
|
||
|
5 5S 0.00000 0.00000 -5.48439 -4.86626 2.64900
|
||
|
6 6PX 0.07265 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.07265 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.03118 -0.07647 -0.10892
|
||
|
9 7PX -0.44937 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.44937 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.07185 0.39244 0.65276
|
||
|
12 8PX 3.51233 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 3.51233 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 2.71356 5.61105 -1.59295
|
||
|
15 9PX -0.06721 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.06721 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.54990 -0.04110 1.07698
|
||
|
18 10D 0 0.00000 0.00000 -0.49630 0.19017 0.47439
|
||
|
19 10D+1 0.70138 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.70138 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.00153 0.00000 0.00000 0.00000
|
||
|
22 10D-2 -0.00153 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.71230 -1.04537 0.23720
|
||
|
24 11D+1 0.52660 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.52660 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -1.55892 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -1.55892 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 Si 1S 0.00000 0.00000 -0.05783 -0.00406 -0.03702
|
||
|
29 2S 0.00000 0.00000 -0.37808 -0.22392 0.04212
|
||
|
30 3S 0.00000 0.00000 -1.82170 -0.51737 -0.60307
|
||
|
31 4S 0.00000 0.00000 11.68230 16.13311 -6.39012
|
||
|
32 5S 0.00000 0.00000 -5.48439 -4.86626 -2.64900
|
||
|
33 6PX 0.07265 0.00000 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 0.07265 0.00000 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 -0.03118 0.07647 -0.10892
|
||
|
36 7PX -0.44937 0.00000 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 -0.44937 0.00000 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.00000 0.07185 -0.39244 0.65276
|
||
|
39 8PX 3.51233 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 3.51233 0.00000 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00000 -2.71356 -5.61105 -1.59295
|
||
|
42 9PX -0.06721 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 -0.06721 0.00000 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00000 0.54990 0.04110 1.07698
|
||
|
45 10D 0 0.00000 0.00000 -0.49630 0.19017 -0.47439
|
||
|
46 10D+1 -0.70138 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 -0.70138 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00153 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00153 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 -0.71230 -1.04537 -0.23720
|
||
|
51 11D+1 -0.52660 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 -0.52660 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 1.55892 0.00000 0.00000 0.00000
|
||
|
54 11D-2 1.55892 0.00000 0.00000 0.00000 0.00000
|
||
|
55 3 H 1S 0.00000 0.00366 -0.08309 -0.13682 -0.15029
|
||
|
56 2S 0.00000 -3.35600 -3.02377 -4.80567 -1.42896
|
||
|
57 3S 0.00000 0.10130 1.26342 0.95682 -1.37920
|
||
|
58 4PX 0.00495 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4PY 0.00000 0.03564 0.02381 -0.02300 -0.04249
|
||
|
60 4PZ 0.00000 0.01130 0.00299 0.02201 -0.00396
|
||
|
61 5PX -0.29524 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PY 0.00000 -0.15611 0.87404 2.08401 0.97440
|
||
|
63 5PZ 0.00000 0.08585 0.17388 -0.51233 0.30215
|
||
|
64 4 H 1S -0.00317 -0.00183 -0.08309 -0.13682 -0.15029
|
||
|
65 2S 2.90638 1.67800 -3.02377 -4.80567 -1.42896
|
||
|
66 3S -0.08773 -0.05065 1.26342 0.95682 -1.37920
|
||
|
67 4PX 0.02797 0.01329 -0.02062 0.01992 0.03679
|
||
|
68 4PY 0.01329 0.01263 -0.01191 0.01150 0.02124
|
||
|
69 4PZ -0.00979 -0.00565 0.00299 0.02201 -0.00396
|
||
|
70 5PX -0.19089 0.06025 -0.75694 -1.80480 -0.84386
|
||
|
71 5PY 0.06025 -0.26046 -0.43702 -1.04200 -0.48720
|
||
|
72 5PZ -0.07435 -0.04292 0.17388 -0.51233 0.30215
|
||
|
73 5 H 1S 0.00317 -0.00183 -0.08309 -0.13682 -0.15029
|
||
|
74 2S -2.90638 1.67800 -3.02377 -4.80567 -1.42896
|
||
|
75 3S 0.08773 -0.05065 1.26342 0.95682 -1.37920
|
||
|
76 4PX 0.02797 -0.01329 0.02062 -0.01992 -0.03679
|
||
|
77 4PY -0.01329 0.01263 -0.01191 0.01150 0.02124
|
||
|
78 4PZ 0.00979 -0.00565 0.00299 0.02201 -0.00396
|
||
|
79 5PX -0.19089 -0.06025 0.75694 1.80480 0.84386
|
||
|
80 5PY -0.06025 -0.26046 -0.43702 -1.04200 -0.48720
|
||
|
81 5PZ 0.07435 -0.04292 0.17388 -0.51233 0.30215
|
||
|
82 6 H 1S 0.00000 -0.00366 -0.08309 -0.13682 0.15029
|
||
|
83 2S 0.00000 3.35600 -3.02377 -4.80567 1.42896
|
||
|
84 3S 0.00000 -0.10130 1.26342 0.95682 1.37920
|
||
|
85 4PX 0.00495 0.00000 0.00000 0.00000 0.00000
|
||
|
86 4PY 0.00000 0.03564 -0.02381 0.02300 -0.04249
|
||
|
87 4PZ 0.00000 0.01130 -0.00299 -0.02201 -0.00396
|
||
|
88 5PX -0.29524 0.00000 0.00000 0.00000 0.00000
|
||
|
89 5PY 0.00000 -0.15611 -0.87404 -2.08401 0.97440
|
||
|
90 5PZ 0.00000 0.08585 -0.17388 0.51233 0.30215
|
||
|
91 7 H 1S -0.00317 0.00183 -0.08309 -0.13682 0.15029
|
||
|
92 2S 2.90638 -1.67800 -3.02377 -4.80567 1.42896
|
||
|
93 3S -0.08773 0.05065 1.26342 0.95682 1.37920
|
||
|
94 4PX 0.02797 -0.01329 -0.02062 0.01992 -0.03679
|
||
|
95 4PY -0.01329 0.01263 0.01191 -0.01150 0.02124
|
||
|
96 4PZ 0.00979 -0.00565 -0.00299 -0.02201 -0.00396
|
||
|
97 5PX -0.19089 -0.06025 -0.75694 -1.80480 0.84386
|
||
|
98 5PY -0.06025 -0.26046 0.43702 1.04200 -0.48720
|
||
|
99 5PZ 0.07435 -0.04292 -0.17388 0.51233 0.30215
|
||
|
100 8 H 1S 0.00317 0.00183 -0.08309 -0.13682 0.15029
|
||
|
101 2S -2.90638 -1.67800 -3.02377 -4.80567 1.42896
|
||
|
102 3S 0.08773 0.05065 1.26342 0.95682 1.37920
|
||
|
103 4PX 0.02797 0.01329 0.02062 -0.01992 0.03679
|
||
|
104 4PY 0.01329 0.01263 0.01191 -0.01150 0.02124
|
||
|
105 4PZ -0.00979 -0.00565 -0.00299 -0.02201 -0.00396
|
||
|
106 5PX -0.19089 0.06025 0.75694 1.80480 -0.84386
|
||
|
107 5PY 0.06025 -0.26046 0.43702 1.04200 -0.48720
|
||
|
108 5PZ -0.07435 -0.04292 -0.17388 0.51233 0.30215
|
||
|
71 72 73 74 75
|
||
|
(EG)--V (EG)--V (A1G)--V (A1G)--V (EU)--V
|
||
|
Eigenvalues -- 0.76404 0.76404 0.79064 0.80995 0.81304
|
||
|
1 1 Si 1S 0.00000 0.00000 0.03793 0.03378 0.00000
|
||
|
2 2S 0.00000 0.00000 0.03095 0.03960 0.00000
|
||
|
3 3S 0.00000 0.00000 0.78792 0.70018 0.00000
|
||
|
4 4S 0.00000 0.00000 8.85725 2.08172 0.00000
|
||
|
5 5S 0.00000 0.00000 0.22498 0.40210 0.00000
|
||
|
6 6PX 0.15254 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.15254 0.00000 0.00000 -0.11739
|
||
|
8 6PZ 0.00000 0.00000 0.11295 -0.12417 0.00000
|
||
|
9 7PX -0.80067 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.80067 0.00000 0.00000 0.62275
|
||
|
11 7PZ 0.00000 0.00000 -0.66171 0.87598 0.00000
|
||
|
12 8PX 7.23823 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 7.23823 0.00000 0.00000 -0.09145
|
||
|
14 8PZ 0.00000 0.00000 4.34814 -1.06944 0.00000
|
||
|
15 9PX 0.41818 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.41818 0.00000 0.00000 -0.14798
|
||
|
17 9PZ 0.00000 0.00000 -0.08946 -0.16195 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.43613 -0.54144 0.00000
|
||
|
19 10D+1 0.58016 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.58016 0.00000 0.00000 0.22780
|
||
|
21 10D+2 0.00000 -0.39405 0.00000 0.00000 0.65065
|
||
|
22 10D-2 -0.39405 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.85073 0.27926 0.00000
|
||
|
24 11D+1 -2.23714 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -2.23714 0.00000 0.00000 0.46440
|
||
|
26 11D+2 0.00000 -1.36988 0.00000 0.00000 2.37416
|
||
|
27 11D-2 -1.36988 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 Si 1S 0.00000 0.00000 0.03793 0.03378 0.00000
|
||
|
29 2S 0.00000 0.00000 0.03095 0.03960 0.00000
|
||
|
30 3S 0.00000 0.00000 0.78792 0.70018 0.00000
|
||
|
31 4S 0.00000 0.00000 8.85725 2.08172 0.00000
|
||
|
32 5S 0.00000 0.00000 0.22498 0.40210 0.00000
|
||
|
33 6PX -0.15254 0.00000 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 -0.15254 0.00000 0.00000 -0.11739
|
||
|
35 6PZ 0.00000 0.00000 -0.11295 0.12417 0.00000
|
||
|
36 7PX 0.80067 0.00000 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.80067 0.00000 0.00000 0.62275
|
||
|
38 7PZ 0.00000 0.00000 0.66171 -0.87598 0.00000
|
||
|
39 8PX -7.23823 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 -7.23823 0.00000 0.00000 -0.09145
|
||
|
41 8PZ 0.00000 0.00000 -4.34814 1.06944 0.00000
|
||
|
42 9PX -0.41818 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 -0.41818 0.00000 0.00000 -0.14798
|
||
|
44 9PZ 0.00000 0.00000 0.08946 0.16195 0.00000
|
||
|
45 10D 0 0.00000 0.00000 -0.43613 -0.54144 0.00000
|
||
|
46 10D+1 0.58016 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.58016 0.00000 0.00000 -0.22780
|
||
|
48 10D+2 0.00000 -0.39405 0.00000 0.00000 -0.65065
|
||
|
49 10D-2 -0.39405 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 -0.85073 0.27926 0.00000
|
||
|
51 11D+1 -2.23714 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 -2.23714 0.00000 0.00000 -0.46440
|
||
|
53 11D+2 0.00000 -1.36988 0.00000 0.00000 -2.37416
|
||
|
54 11D-2 -1.36988 0.00000 0.00000 0.00000 0.00000
|
||
|
55 3 H 1S 0.00000 0.11587 0.11445 -0.20272 -0.06717
|
||
|
56 2S 0.00000 -4.21372 -3.67507 -0.88358 1.24963
|
||
|
57 3S 0.00000 -0.04348 -0.15046 -0.15833 0.10127
|
||
|
58 4PX -0.00383 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4PY 0.00000 0.06646 -0.00719 -0.02174 -0.04824
|
||
|
60 4PZ 0.00000 0.04302 -0.01847 -0.02092 -0.00450
|
||
|
61 5PX 0.04151 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PY 0.00000 0.05065 1.18494 0.58569 0.55176
|
||
|
63 5PZ 0.00000 1.00681 -0.17734 0.77128 -0.51305
|
||
|
64 4 H 1S -0.10035 -0.05793 0.11445 -0.20272 0.03359
|
||
|
65 2S 3.64919 2.10686 -3.67507 -0.88358 -0.62481
|
||
|
66 3S 0.03766 0.02174 -0.15046 -0.15833 -0.05063
|
||
|
67 4PX 0.04889 0.03044 0.00623 0.01882 -0.03786
|
||
|
68 4PY 0.03044 0.01374 0.00360 0.01087 0.01733
|
||
|
69 4PZ -0.03726 -0.02151 -0.01847 -0.02092 0.00225
|
||
|
70 5PX 0.04837 0.00396 -1.02618 -0.50723 0.93222
|
||
|
71 5PY 0.00396 0.04380 -0.59247 -0.29285 -1.06289
|
||
|
72 5PZ -0.87192 -0.50340 -0.17734 0.77128 0.25652
|
||
|
73 5 H 1S 0.10035 -0.05793 0.11445 -0.20272 0.03359
|
||
|
74 2S -3.64919 2.10686 -3.67507 -0.88358 -0.62481
|
||
|
75 3S -0.03766 0.02174 -0.15046 -0.15833 -0.05063
|
||
|
76 4PX 0.04889 -0.03044 -0.00623 -0.01882 0.03786
|
||
|
77 4PY -0.03044 0.01374 0.00360 0.01087 0.01733
|
||
|
78 4PZ 0.03726 -0.02151 -0.01847 -0.02092 0.00225
|
||
|
79 5PX 0.04837 -0.00396 1.02618 0.50723 -0.93222
|
||
|
80 5PY -0.00396 0.04380 -0.59247 -0.29285 -1.06289
|
||
|
81 5PZ 0.87192 -0.50340 -0.17734 0.77128 0.25652
|
||
|
82 6 H 1S 0.00000 0.11587 0.11445 -0.20272 0.06717
|
||
|
83 2S 0.00000 -4.21372 -3.67507 -0.88358 -1.24963
|
||
|
84 3S 0.00000 -0.04348 -0.15046 -0.15833 -0.10127
|
||
|
85 4PX 0.00383 0.00000 0.00000 0.00000 0.00000
|
||
|
86 4PY 0.00000 -0.06646 0.00719 0.02174 -0.04824
|
||
|
87 4PZ 0.00000 -0.04302 0.01847 0.02092 -0.00450
|
||
|
88 5PX -0.04151 0.00000 0.00000 0.00000 0.00000
|
||
|
89 5PY 0.00000 -0.05065 -1.18494 -0.58569 0.55176
|
||
|
90 5PZ 0.00000 -1.00681 0.17734 -0.77128 -0.51305
|
||
|
91 7 H 1S 0.10035 -0.05793 0.11445 -0.20272 -0.03359
|
||
|
92 2S -3.64919 2.10686 -3.67507 -0.88358 0.62481
|
||
|
93 3S -0.03766 0.02174 -0.15046 -0.15833 0.05063
|
||
|
94 4PX -0.04889 0.03044 0.00623 0.01882 0.03786
|
||
|
95 4PY 0.03044 -0.01374 -0.00360 -0.01087 0.01733
|
||
|
96 4PZ -0.03726 0.02151 0.01847 0.02092 0.00225
|
||
|
97 5PX -0.04837 0.00396 -1.02618 -0.50723 -0.93222
|
||
|
98 5PY 0.00396 -0.04380 0.59247 0.29285 -1.06289
|
||
|
99 5PZ -0.87192 0.50340 0.17734 -0.77128 0.25652
|
||
|
100 8 H 1S -0.10035 -0.05793 0.11445 -0.20272 -0.03359
|
||
|
101 2S 3.64919 2.10686 -3.67507 -0.88358 0.62481
|
||
|
102 3S 0.03766 0.02174 -0.15046 -0.15833 0.05063
|
||
|
103 4PX -0.04889 -0.03044 -0.00623 -0.01882 -0.03786
|
||
|
104 4PY -0.03044 -0.01374 -0.00360 -0.01087 0.01733
|
||
|
105 4PZ 0.03726 0.02151 0.01847 0.02092 0.00225
|
||
|
106 5PX -0.04837 -0.00396 1.02618 0.50723 0.93222
|
||
|
107 5PY -0.00396 -0.04380 0.59247 0.29285 -1.06289
|
||
|
108 5PZ 0.87192 0.50340 0.17734 -0.77128 0.25652
|
||
|
76 77 78 79 80
|
||
|
(EU)--V (EG)--V (EG)--V (A2U)--V (EG)--V
|
||
|
Eigenvalues -- 0.81304 0.90935 0.90935 0.96470 1.00149
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 -0.04143 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.39928 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -1.53836 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 21.61327 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -2.70627 0.00000
|
||
|
6 6PX -0.11739 -0.00094 0.00000 0.00000 -0.15304
|
||
|
7 6PY 0.00000 0.00000 -0.00094 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.15710 0.00000
|
||
|
9 7PX 0.62275 -0.08548 0.00000 0.00000 1.11500
|
||
|
10 7PY 0.00000 0.00000 -0.08548 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 1.04742 0.00000
|
||
|
12 8PX -0.09145 4.90488 0.00000 0.00000 6.34206
|
||
|
13 8PY 0.00000 0.00000 4.90488 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.02928 0.00000
|
||
|
15 9PX -0.14798 0.57091 0.00000 0.00000 0.19585
|
||
|
16 9PY 0.00000 0.00000 0.57091 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 -0.61007 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 -0.55099 0.00000
|
||
|
19 10D+1 0.22780 -0.58252 0.00000 0.00000 0.70122
|
||
|
20 10D-1 0.00000 0.00000 -0.58252 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.79419 0.00000 0.00000
|
||
|
22 10D-2 0.65065 -0.79419 0.00000 0.00000 -0.75742
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.58819 0.00000
|
||
|
24 11D+1 0.46440 -2.49328 0.00000 0.00000 -0.12149
|
||
|
25 11D-1 0.00000 0.00000 -2.49328 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -1.59858 0.00000 0.00000
|
||
|
27 11D-2 2.37416 -1.59858 0.00000 0.00000 -1.02131
|
||
|
28 2 Si 1S 0.00000 0.00000 0.00000 0.04143 0.00000
|
||
|
29 2S 0.00000 0.00000 0.00000 0.39928 0.00000
|
||
|
30 3S 0.00000 0.00000 0.00000 1.53836 0.00000
|
||
|
31 4S 0.00000 0.00000 0.00000 -21.61327 0.00000
|
||
|
32 5S 0.00000 0.00000 0.00000 2.70627 0.00000
|
||
|
33 6PX -0.11739 0.00094 0.00000 0.00000 0.15304
|
||
|
34 6PY 0.00000 0.00000 0.00094 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 0.00000 -0.15710 0.00000
|
||
|
36 7PX 0.62275 0.08548 0.00000 0.00000 -1.11500
|
||
|
37 7PY 0.00000 0.00000 0.08548 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.00000 0.00000 1.04742 0.00000
|
||
|
39 8PX -0.09145 -4.90488 0.00000 0.00000 -6.34206
|
||
|
40 8PY 0.00000 0.00000 -4.90488 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00000 0.00000 0.02928 0.00000
|
||
|
42 9PX -0.14798 -0.57091 0.00000 0.00000 -0.19585
|
||
|
43 9PY 0.00000 0.00000 -0.57091 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00000 0.00000 -0.61007 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.00000 0.55099 0.00000
|
||
|
46 10D+1 -0.22780 -0.58252 0.00000 0.00000 0.70122
|
||
|
47 10D-1 0.00000 0.00000 -0.58252 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 -0.79419 0.00000 0.00000
|
||
|
49 10D-2 -0.65065 -0.79419 0.00000 0.00000 -0.75742
|
||
|
50 11D 0 0.00000 0.00000 0.00000 -0.58819 0.00000
|
||
|
51 11D+1 -0.46440 -2.49328 0.00000 0.00000 -0.12149
|
||
|
52 11D-1 0.00000 0.00000 -2.49328 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 -1.59858 0.00000 0.00000
|
||
|
54 11D-2 -2.37416 -1.59858 0.00000 0.00000 -1.02131
|
||
|
55 3 H 1S 0.00000 0.00000 -0.11897 0.28575 0.00000
|
||
|
56 2S 0.00000 0.00000 -2.80155 -6.18650 0.00000
|
||
|
57 3S 0.00000 0.00000 -0.52832 0.87290 0.00000
|
||
|
58 4PX 0.03919 -0.01758 0.00000 0.00000 0.00053
|
||
|
59 4PY 0.00000 0.00000 0.02405 0.00245 0.00000
|
||
|
60 4PZ 0.00000 0.00000 -0.03860 -0.00043 0.00000
|
||
|
61 5PX -1.60111 0.90681 0.00000 0.00000 -0.20800
|
||
|
62 5PY 0.00000 0.00000 0.02407 2.18747 0.00000
|
||
|
63 5PZ 0.00000 0.00000 1.70840 0.65358 0.00000
|
||
|
64 4 H 1S 0.05817 0.10303 0.05948 0.28575 -0.03353
|
||
|
65 2S -1.08221 2.42622 1.40078 -6.18650 5.71735
|
||
|
66 3S -0.08770 0.45754 0.26416 0.87290 0.71916
|
||
|
67 4PX -0.02638 0.01364 0.01802 -0.00212 -0.02357
|
||
|
68 4PY -0.03786 0.01802 -0.00717 -0.00123 -0.01391
|
||
|
69 4PZ 0.00390 0.03343 0.01930 -0.00043 -0.01544
|
||
|
70 5PX 0.01355 0.24476 -0.38223 -1.89441 1.48835
|
||
|
71 5PY 0.93222 -0.38223 0.68612 -1.09374 0.97939
|
||
|
72 5PZ 0.44431 -1.47952 -0.85420 0.65358 -0.89340
|
||
|
73 5 H 1S -0.05817 -0.10303 0.05948 0.28575 0.03353
|
||
|
74 2S 1.08221 -2.42622 1.40078 -6.18650 -5.71735
|
||
|
75 3S 0.08770 -0.45754 0.26416 0.87290 -0.71916
|
||
|
76 4PX -0.02638 0.01364 -0.01802 0.00212 -0.02357
|
||
|
77 4PY 0.03786 -0.01802 -0.00717 -0.00123 0.01391
|
||
|
78 4PZ -0.00390 -0.03343 0.01930 -0.00043 0.01544
|
||
|
79 5PX 0.01355 0.24476 0.38223 1.89441 1.48835
|
||
|
80 5PY -0.93222 0.38223 0.68612 -1.09374 -0.97939
|
||
|
81 5PZ -0.44431 1.47952 -0.85420 0.65358 0.89340
|
||
|
82 6 H 1S 0.00000 0.00000 -0.11897 -0.28575 0.00000
|
||
|
83 2S 0.00000 0.00000 -2.80155 6.18650 0.00000
|
||
|
84 3S 0.00000 0.00000 -0.52832 -0.87290 0.00000
|
||
|
85 4PX 0.03919 0.01758 0.00000 0.00000 -0.00053
|
||
|
86 4PY 0.00000 0.00000 -0.02405 0.00245 0.00000
|
||
|
87 4PZ 0.00000 0.00000 0.03860 -0.00043 0.00000
|
||
|
88 5PX -1.60111 -0.90681 0.00000 0.00000 0.20800
|
||
|
89 5PY 0.00000 0.00000 -0.02407 2.18747 0.00000
|
||
|
90 5PZ 0.00000 0.00000 -1.70840 0.65358 0.00000
|
||
|
91 7 H 1S 0.05817 -0.10303 0.05948 -0.28575 0.03353
|
||
|
92 2S -1.08221 -2.42622 1.40078 6.18650 -5.71735
|
||
|
93 3S -0.08770 -0.45754 0.26416 -0.87290 -0.71916
|
||
|
94 4PX -0.02638 -0.01364 0.01802 0.00212 0.02357
|
||
|
95 4PY 0.03786 0.01802 0.00717 -0.00123 -0.01391
|
||
|
96 4PZ -0.00390 0.03343 -0.01930 -0.00043 -0.01544
|
||
|
97 5PX 0.01355 -0.24476 -0.38223 1.89441 -1.48835
|
||
|
98 5PY -0.93222 -0.38223 -0.68612 -1.09374 0.97939
|
||
|
99 5PZ -0.44431 -1.47952 0.85420 0.65358 -0.89340
|
||
|
100 8 H 1S -0.05817 0.10303 0.05948 -0.28575 -0.03353
|
||
|
101 2S 1.08221 2.42622 1.40078 6.18650 5.71735
|
||
|
102 3S 0.08770 0.45754 0.26416 -0.87290 0.71916
|
||
|
103 4PX -0.02638 -0.01364 -0.01802 -0.00212 0.02357
|
||
|
104 4PY -0.03786 -0.01802 0.00717 -0.00123 0.01391
|
||
|
105 4PZ 0.00390 -0.03343 -0.01930 -0.00043 0.01544
|
||
|
106 5PX 0.01355 -0.24476 0.38223 -1.89441 -1.48835
|
||
|
107 5PY 0.93222 0.38223 -0.68612 -1.09374 -0.97939
|
||
|
108 5PZ 0.44431 1.47952 0.85420 0.65358 0.89340
|
||
|
81 82 83 84 85
|
||
|
(EG)--V (EU)--V (EU)--V (A2U)--V (A2U)--V
|
||
|
Eigenvalues -- 1.00149 1.00751 1.00751 1.19268 1.27885
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.01977 0.07970
|
||
|
2 2S 0.00000 0.00000 0.00000 0.09615 0.83296
|
||
|
3 3S 0.00000 0.00000 0.00000 0.58475 3.15551
|
||
|
4 4S 0.00000 0.00000 0.00000 5.47534 -12.14444
|
||
|
5 5S 0.00000 0.00000 0.00000 -1.46539 -6.47042
|
||
|
6 6PX 0.00000 -0.15920 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.15304 0.00000 0.15920 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.10906 -0.02801
|
||
|
9 7PX 0.00000 1.11350 0.00000 0.00000 0.00000
|
||
|
10 7PY -1.11500 0.00000 -1.11350 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -0.40183 -0.09823
|
||
|
12 8PX 0.00000 4.58278 0.00000 0.00000 0.00000
|
||
|
13 8PY -6.34206 0.00000 -4.58278 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 5.64706 14.06643
|
||
|
15 9PX 0.00000 0.47082 0.00000 0.00000 0.00000
|
||
|
16 9PY -0.19585 0.00000 -0.47082 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.25075 1.29782
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.59097 -1.08558
|
||
|
19 10D+1 0.00000 0.58004 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.70122 0.00000 -0.58004 0.00000 0.00000
|
||
|
21 10D+2 0.75742 0.00000 0.84342 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.84342 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -1.41857 -3.15674
|
||
|
24 11D+1 0.00000 0.47176 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.12149 0.00000 -0.47176 0.00000 0.00000
|
||
|
26 11D+2 1.02131 0.00000 1.35695 0.00000 0.00000
|
||
|
27 11D-2 0.00000 -1.35695 0.00000 0.00000 0.00000
|
||
|
28 2 Si 1S 0.00000 0.00000 0.00000 -0.01977 -0.07970
|
||
|
29 2S 0.00000 0.00000 0.00000 -0.09615 -0.83296
|
||
|
30 3S 0.00000 0.00000 0.00000 -0.58475 -3.15551
|
||
|
31 4S 0.00000 0.00000 0.00000 -5.47534 12.14444
|
||
|
32 5S 0.00000 0.00000 0.00000 1.46539 6.47042
|
||
|
33 6PX 0.00000 -0.15920 0.00000 0.00000 0.00000
|
||
|
34 6PY -0.15304 0.00000 0.15920 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 0.00000 0.10906 -0.02801
|
||
|
36 7PX 0.00000 1.11350 0.00000 0.00000 0.00000
|
||
|
37 7PY 1.11500 0.00000 -1.11350 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.00000 0.00000 -0.40183 -0.09823
|
||
|
39 8PX 0.00000 4.58278 0.00000 0.00000 0.00000
|
||
|
40 8PY 6.34206 0.00000 -4.58278 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00000 0.00000 5.64706 14.06643
|
||
|
42 9PX 0.00000 0.47082 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.19585 0.00000 -0.47082 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00000 0.00000 0.25075 1.29782
|
||
|
45 10D 0 0.00000 0.00000 0.00000 -0.59097 1.08558
|
||
|
46 10D+1 0.00000 -0.58004 0.00000 0.00000 0.00000
|
||
|
47 10D-1 -0.70122 0.00000 0.58004 0.00000 0.00000
|
||
|
48 10D+2 0.75742 0.00000 -0.84342 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.84342 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00000 1.41857 3.15674
|
||
|
51 11D+1 0.00000 -0.47176 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.12149 0.00000 0.47176 0.00000 0.00000
|
||
|
53 11D+2 1.02131 0.00000 -1.35695 0.00000 0.00000
|
||
|
54 11D-2 0.00000 1.35695 0.00000 0.00000 0.00000
|
||
|
55 3 H 1S -0.03871 0.00000 -0.00572 0.63789 0.06439
|
||
|
56 2S 6.60182 0.00000 6.14094 -4.09550 -1.54329
|
||
|
57 3S 0.83042 0.00000 1.33930 0.04261 -0.00255
|
||
|
58 4PX 0.00000 -0.00793 0.00000 0.00000 0.00000
|
||
|
59 4PY 0.03161 0.00000 0.03891 0.01063 -0.04537
|
||
|
60 4PZ -0.01783 0.00000 0.02392 0.00990 0.00463
|
||
|
61 5PX 0.00000 0.06234 0.00000 0.00000 0.00000
|
||
|
62 5PY -2.05379 0.00000 -1.88477 1.16128 0.53533
|
||
|
63 5PZ -1.03161 0.00000 -1.06778 0.03085 -0.49236
|
||
|
64 4 H 1S 0.01936 -0.00496 0.00286 0.63789 0.06439
|
||
|
65 2S -3.30091 5.31821 -3.07047 -4.09550 -1.54329
|
||
|
66 3S -0.41521 1.15987 -0.66965 0.04261 -0.00255
|
||
|
67 4PX 0.01391 -0.03117 0.01341 -0.00920 0.03929
|
||
|
68 4PY 0.00751 -0.01341 0.01568 -0.00531 0.02268
|
||
|
69 4PZ 0.00891 0.02072 -0.01196 0.00990 0.00463
|
||
|
70 5PX -0.97939 1.42916 -0.78913 -1.00570 -0.46361
|
||
|
71 5PY -0.35745 0.78913 -0.51795 -0.58064 -0.26767
|
||
|
72 5PZ 0.51581 -0.92473 0.53389 0.03085 -0.49236
|
||
|
73 5 H 1S 0.01936 0.00496 0.00286 0.63789 0.06439
|
||
|
74 2S -3.30091 -5.31821 -3.07047 -4.09550 -1.54329
|
||
|
75 3S -0.41521 -1.15987 -0.66965 0.04261 -0.00255
|
||
|
76 4PX -0.01391 -0.03117 -0.01341 0.00920 -0.03929
|
||
|
77 4PY 0.00751 0.01341 0.01568 -0.00531 0.02268
|
||
|
78 4PZ 0.00891 -0.02072 -0.01196 0.00990 0.00463
|
||
|
79 5PX 0.97939 1.42916 0.78913 1.00570 0.46361
|
||
|
80 5PY -0.35745 -0.78913 -0.51795 -0.58064 -0.26767
|
||
|
81 5PZ 0.51581 0.92473 0.53389 0.03085 -0.49236
|
||
|
82 6 H 1S -0.03871 0.00000 0.00572 -0.63789 -0.06439
|
||
|
83 2S 6.60182 0.00000 -6.14094 4.09550 1.54329
|
||
|
84 3S 0.83042 0.00000 -1.33930 -0.04261 0.00255
|
||
|
85 4PX 0.00000 -0.00793 0.00000 0.00000 0.00000
|
||
|
86 4PY -0.03161 0.00000 0.03891 0.01063 -0.04537
|
||
|
87 4PZ 0.01783 0.00000 0.02392 0.00990 0.00463
|
||
|
88 5PX 0.00000 0.06234 0.00000 0.00000 0.00000
|
||
|
89 5PY 2.05379 0.00000 -1.88477 1.16128 0.53533
|
||
|
90 5PZ 1.03161 0.00000 -1.06778 0.03085 -0.49236
|
||
|
91 7 H 1S 0.01936 -0.00496 -0.00286 -0.63789 -0.06439
|
||
|
92 2S -3.30091 5.31821 3.07047 4.09550 1.54329
|
||
|
93 3S -0.41521 1.15987 0.66965 -0.04261 0.00255
|
||
|
94 4PX 0.01391 -0.03117 -0.01341 0.00920 -0.03929
|
||
|
95 4PY -0.00751 0.01341 0.01568 -0.00531 0.02268
|
||
|
96 4PZ -0.00891 -0.02072 -0.01196 0.00990 0.00463
|
||
|
97 5PX -0.97939 1.42916 0.78913 1.00570 0.46361
|
||
|
98 5PY 0.35745 -0.78913 -0.51795 -0.58064 -0.26767
|
||
|
99 5PZ -0.51581 0.92473 0.53389 0.03085 -0.49236
|
||
|
100 8 H 1S 0.01936 0.00496 -0.00286 -0.63789 -0.06439
|
||
|
101 2S -3.30091 -5.31821 3.07047 4.09550 1.54329
|
||
|
102 3S -0.41521 -1.15987 0.66965 -0.04261 0.00255
|
||
|
103 4PX -0.01391 -0.03117 0.01341 -0.00920 0.03929
|
||
|
104 4PY -0.00751 -0.01341 0.01568 -0.00531 0.02268
|
||
|
105 4PZ -0.00891 0.02072 -0.01196 0.00990 0.00463
|
||
|
106 5PX 0.97939 1.42916 -0.78913 -1.00570 -0.46361
|
||
|
107 5PY 0.35745 0.78913 -0.51795 -0.58064 -0.26767
|
||
|
108 5PZ -0.51581 -0.92473 0.53389 0.03085 -0.49236
|
||
|
86 87 88 89 90
|
||
|
(EG)--V (EG)--V (A1G)--V (EU)--V (EU)--V
|
||
|
Eigenvalues -- 1.38495 1.38495 1.39882 1.44394 1.44394
|
||
|
1 1 Si 1S 0.00000 0.00000 -0.02273 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.20810 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.81443 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 25.70236 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -2.44120 0.00000 0.00000
|
||
|
6 6PX 0.01790 0.00000 0.00000 0.02270 0.00000
|
||
|
7 6PY 0.00000 -0.01790 0.00000 0.00000 -0.02270
|
||
|
8 6PZ 0.00000 0.00000 -0.07411 0.00000 0.00000
|
||
|
9 7PX 0.21318 0.00000 0.00000 0.24235 0.00000
|
||
|
10 7PY 0.00000 -0.21318 0.00000 0.00000 -0.24235
|
||
|
11 7PZ 0.00000 0.00000 0.83529 0.00000 0.00000
|
||
|
12 8PX 8.11153 0.00000 0.00000 6.30134 0.00000
|
||
|
13 8PY 0.00000 -8.11153 0.00000 0.00000 -6.30134
|
||
|
14 8PZ 0.00000 0.00000 6.26080 0.00000 0.00000
|
||
|
15 9PX 0.65805 0.00000 0.00000 0.57843 0.00000
|
||
|
16 9PY 0.00000 -0.65805 0.00000 0.00000 -0.57843
|
||
|
17 9PZ 0.00000 0.00000 -0.00125 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.22704 0.00000 0.00000
|
||
|
19 10D+1 -0.27568 0.00000 0.00000 0.08180 0.00000
|
||
|
20 10D-1 0.00000 0.27568 0.00000 0.00000 -0.08180
|
||
|
21 10D+2 0.00000 -0.01288 0.00000 0.00000 -0.11632
|
||
|
22 10D-2 0.01288 0.00000 0.00000 0.11632 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -2.15567 0.00000 0.00000
|
||
|
24 11D+1 -0.06850 0.00000 0.00000 1.39823 0.00000
|
||
|
25 11D-1 0.00000 0.06850 0.00000 0.00000 -1.39823
|
||
|
26 11D+2 0.00000 2.02344 0.00000 0.00000 2.40833
|
||
|
27 11D-2 -2.02344 0.00000 0.00000 -2.40833 0.00000
|
||
|
28 2 Si 1S 0.00000 0.00000 -0.02273 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.20810 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.81443 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 25.70236 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 -2.44120 0.00000 0.00000
|
||
|
33 6PX -0.01790 0.00000 0.00000 0.02270 0.00000
|
||
|
34 6PY 0.00000 0.01790 0.00000 0.00000 -0.02270
|
||
|
35 6PZ 0.00000 0.00000 0.07411 0.00000 0.00000
|
||
|
36 7PX -0.21318 0.00000 0.00000 0.24235 0.00000
|
||
|
37 7PY 0.00000 0.21318 0.00000 0.00000 -0.24235
|
||
|
38 7PZ 0.00000 0.00000 -0.83529 0.00000 0.00000
|
||
|
39 8PX -8.11153 0.00000 0.00000 6.30134 0.00000
|
||
|
40 8PY 0.00000 8.11153 0.00000 0.00000 -6.30134
|
||
|
41 8PZ 0.00000 0.00000 -6.26080 0.00000 0.00000
|
||
|
42 9PX -0.65805 0.00000 0.00000 0.57843 0.00000
|
||
|
43 9PY 0.00000 0.65805 0.00000 0.00000 -0.57843
|
||
|
44 9PZ 0.00000 0.00000 0.00125 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 -0.22704 0.00000 0.00000
|
||
|
46 10D+1 -0.27568 0.00000 0.00000 -0.08180 0.00000
|
||
|
47 10D-1 0.00000 0.27568 0.00000 0.00000 0.08180
|
||
|
48 10D+2 0.00000 -0.01288 0.00000 0.00000 0.11632
|
||
|
49 10D-2 0.01288 0.00000 0.00000 -0.11632 0.00000
|
||
|
50 11D 0 0.00000 0.00000 -2.15567 0.00000 0.00000
|
||
|
51 11D+1 -0.06850 0.00000 0.00000 -1.39823 0.00000
|
||
|
52 11D-1 0.00000 0.06850 0.00000 0.00000 1.39823
|
||
|
53 11D+2 0.00000 2.02344 0.00000 0.00000 -2.40833
|
||
|
54 11D-2 -2.02344 0.00000 0.00000 2.40833 0.00000
|
||
|
55 3 H 1S 0.00000 -1.13720 0.73558 0.00000 -1.14738
|
||
|
56 2S 0.00000 8.21677 -9.63081 0.00000 8.16322
|
||
|
57 3S 0.00000 1.00059 0.40715 0.00000 1.24382
|
||
|
58 4PX 0.02658 0.00000 0.00000 0.05035 0.00000
|
||
|
59 4PY 0.00000 -0.05746 -0.00892 0.00000 -0.07297
|
||
|
60 4PZ 0.00000 0.01201 0.02915 0.00000 -0.03343
|
||
|
61 5PX -0.10109 0.00000 0.00000 -0.14916 0.00000
|
||
|
62 5PY 0.00000 -1.39461 2.96877 0.00000 -1.51016
|
||
|
63 5PZ 0.00000 -1.25962 0.84624 0.00000 -0.67864
|
||
|
64 4 H 1S -0.98484 0.56860 0.73558 -0.99366 0.57369
|
||
|
65 2S 7.11593 -4.10838 -9.63081 7.06956 -4.08161
|
||
|
66 3S 0.86654 -0.50030 0.40715 1.07718 -0.62191
|
||
|
67 4PX 0.04974 -0.01337 0.00772 0.06731 -0.00979
|
||
|
68 4PY 0.01337 -0.03430 0.00446 0.00979 -0.05600
|
||
|
69 4PZ 0.01040 -0.00601 0.02915 -0.02895 0.01672
|
||
|
70 5PX 1.02068 -0.64765 -2.57103 1.09533 -0.71851
|
||
|
71 5PY 0.64765 -0.27283 -1.48439 0.71851 -0.26567
|
||
|
72 5PZ -1.09087 0.62981 0.84624 -0.58772 0.33932
|
||
|
73 5 H 1S 0.98484 0.56860 0.73558 0.99366 0.57369
|
||
|
74 2S -7.11593 -4.10838 -9.63081 -7.06956 -4.08161
|
||
|
75 3S -0.86654 -0.50030 0.40715 -1.07718 -0.62191
|
||
|
76 4PX 0.04974 0.01337 -0.00772 0.06731 0.00979
|
||
|
77 4PY -0.01337 -0.03430 0.00446 -0.00979 -0.05600
|
||
|
78 4PZ -0.01040 -0.00601 0.02915 0.02895 0.01672
|
||
|
79 5PX 1.02068 0.64765 2.57103 1.09533 0.71851
|
||
|
80 5PY -0.64765 -0.27283 -1.48439 -0.71851 -0.26567
|
||
|
81 5PZ 1.09087 0.62981 0.84624 0.58772 0.33932
|
||
|
82 6 H 1S 0.00000 -1.13720 0.73558 0.00000 1.14738
|
||
|
83 2S 0.00000 8.21677 -9.63081 0.00000 -8.16322
|
||
|
84 3S 0.00000 1.00059 0.40715 0.00000 -1.24382
|
||
|
85 4PX -0.02658 0.00000 0.00000 0.05035 0.00000
|
||
|
86 4PY 0.00000 0.05746 0.00892 0.00000 -0.07297
|
||
|
87 4PZ 0.00000 -0.01201 -0.02915 0.00000 -0.03343
|
||
|
88 5PX 0.10109 0.00000 0.00000 -0.14916 0.00000
|
||
|
89 5PY 0.00000 1.39461 -2.96877 0.00000 -1.51016
|
||
|
90 5PZ 0.00000 1.25962 -0.84624 0.00000 -0.67864
|
||
|
91 7 H 1S 0.98484 0.56860 0.73558 -0.99366 -0.57369
|
||
|
92 2S -7.11593 -4.10838 -9.63081 7.06956 4.08161
|
||
|
93 3S -0.86654 -0.50030 0.40715 1.07718 0.62191
|
||
|
94 4PX -0.04974 -0.01337 0.00772 0.06731 0.00979
|
||
|
95 4PY 0.01337 0.03430 -0.00446 -0.00979 -0.05600
|
||
|
96 4PZ 0.01040 0.00601 -0.02915 0.02895 0.01672
|
||
|
97 5PX -1.02068 -0.64765 -2.57103 1.09533 0.71851
|
||
|
98 5PY 0.64765 0.27283 1.48439 -0.71851 -0.26567
|
||
|
99 5PZ -1.09087 -0.62981 -0.84624 0.58772 0.33932
|
||
|
100 8 H 1S -0.98484 0.56860 0.73558 0.99366 -0.57369
|
||
|
101 2S 7.11593 -4.10838 -9.63081 -7.06956 4.08161
|
||
|
102 3S 0.86654 -0.50030 0.40715 -1.07718 0.62191
|
||
|
103 4PX -0.04974 0.01337 -0.00772 0.06731 -0.00979
|
||
|
104 4PY -0.01337 0.03430 -0.00446 0.00979 -0.05600
|
||
|
105 4PZ -0.01040 0.00601 -0.02915 -0.02895 0.01672
|
||
|
106 5PX -1.02068 0.64765 2.57103 1.09533 -0.71851
|
||
|
107 5PY -0.64765 0.27283 1.48439 0.71851 -0.26567
|
||
|
108 5PZ 1.09087 -0.62981 -0.84624 -0.58772 0.33932
|
||
|
91 92 93 94 95
|
||
|
(A1U)--V (A2G)--V (EG)--V (EG)--V (EU)--V
|
||
|
Eigenvalues -- 1.77247 1.80640 1.90975 1.90975 1.91054
|
||
|
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 0.00000 0.01468 -0.00644
|
||
|
7 6PY 0.00000 0.00000 0.01468 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.01250 -0.01254
|
||
|
10 7PY 0.00000 0.00000 -0.01250 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 1.37067 -0.19662
|
||
|
13 8PY 0.00000 0.00000 1.37067 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.10178 -0.14674
|
||
|
16 9PY 0.00000 0.00000 0.10178 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 0.25055 -0.16405
|
||
|
20 10D-1 0.00000 0.00000 0.25055 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.19037 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.19037 0.09191
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.35960 0.48680
|
||
|
25 11D-1 0.00000 0.00000 -0.35960 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.00384 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.00384 -0.45413
|
||
|
28 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.00000 -0.01468 -0.00644
|
||
|
34 6PY 0.00000 0.00000 -0.01468 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.01250 -0.01254
|
||
|
37 7PY 0.00000 0.00000 0.01250 0.00000 0.00000
|
||
|
38 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 8PX 0.00000 0.00000 0.00000 -1.37067 -0.19662
|
||
|
40 8PY 0.00000 0.00000 -1.37067 0.00000 0.00000
|
||
|
41 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.00000 0.00000 -0.10178 -0.14674
|
||
|
43 9PY 0.00000 0.00000 -0.10178 0.00000 0.00000
|
||
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.25055 0.16405
|
||
|
47 10D-1 0.00000 0.00000 0.25055 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 -0.19037 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 -0.19037 -0.09191
|
||
|
50 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 0.00000 -0.35960 -0.48680
|
||
|
52 11D-1 0.00000 0.00000 -0.35960 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 -0.00384 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 -0.00384 0.45413
|
||
|
55 3 H 1S 0.00000 0.00000 -0.10233 0.00000 0.00000
|
||
|
56 2S 0.00000 0.00000 -0.63251 0.00000 0.00000
|
||
|
57 3S 0.00000 0.00000 -0.08948 0.00000 0.00000
|
||
|
58 4PX 0.46988 0.47633 0.00000 0.44303 -0.29929
|
||
|
59 4PY 0.00000 0.00000 0.21303 0.00000 0.00000
|
||
|
60 4PZ 0.00000 0.00000 -0.48373 0.00000 0.00000
|
||
|
61 5PX -0.32247 -0.36633 0.00000 -0.40478 0.40113
|
||
|
62 5PY 0.00000 0.00000 0.01061 0.00000 0.00000
|
||
|
63 5PZ 0.00000 0.00000 0.48132 0.00000 0.00000
|
||
|
64 4 H 1S 0.00000 0.00000 0.05116 0.08862 -0.04425
|
||
|
65 2S 0.00000 0.00000 0.31625 0.54777 0.15770
|
||
|
66 3S 0.00000 0.00000 0.04474 0.07749 -0.20208
|
||
|
67 4PX -0.23494 -0.23817 -0.09959 0.27053 -0.25892
|
||
|
68 4PY 0.40692 0.41252 0.38553 -0.09959 0.02331
|
||
|
69 4PZ 0.00000 0.00000 0.24187 0.41893 -0.51193
|
||
|
70 5PX 0.16123 0.18317 0.17987 -0.09324 0.20384
|
||
|
71 5PY -0.27926 -0.31726 -0.30093 0.17987 -0.11391
|
||
|
72 5PZ 0.00000 0.00000 -0.24066 -0.41684 0.61785
|
||
|
73 5 H 1S 0.00000 0.00000 0.05116 -0.08862 0.04425
|
||
|
74 2S 0.00000 0.00000 0.31625 -0.54777 -0.15770
|
||
|
75 3S 0.00000 0.00000 0.04474 -0.07749 0.20208
|
||
|
76 4PX -0.23494 -0.23817 0.09959 0.27053 -0.25892
|
||
|
77 4PY -0.40692 -0.41252 0.38553 0.09959 -0.02331
|
||
|
78 4PZ 0.00000 0.00000 0.24187 -0.41893 0.51193
|
||
|
79 5PX 0.16123 0.18317 -0.17987 -0.09324 0.20384
|
||
|
80 5PY 0.27926 0.31726 -0.30093 -0.17987 0.11391
|
||
|
81 5PZ 0.00000 0.00000 -0.24066 0.41684 -0.61785
|
||
|
82 6 H 1S 0.00000 0.00000 -0.10233 0.00000 0.00000
|
||
|
83 2S 0.00000 0.00000 -0.63251 0.00000 0.00000
|
||
|
84 3S 0.00000 0.00000 -0.08948 0.00000 0.00000
|
||
|
85 4PX 0.46988 -0.47633 0.00000 -0.44303 -0.29929
|
||
|
86 4PY 0.00000 0.00000 -0.21303 0.00000 0.00000
|
||
|
87 4PZ 0.00000 0.00000 0.48373 0.00000 0.00000
|
||
|
88 5PX -0.32247 0.36633 0.00000 0.40478 0.40113
|
||
|
89 5PY 0.00000 0.00000 -0.01061 0.00000 0.00000
|
||
|
90 5PZ 0.00000 0.00000 -0.48132 0.00000 0.00000
|
||
|
91 7 H 1S 0.00000 0.00000 0.05116 -0.08862 -0.04425
|
||
|
92 2S 0.00000 0.00000 0.31625 -0.54777 0.15770
|
||
|
93 3S 0.00000 0.00000 0.04474 -0.07749 -0.20208
|
||
|
94 4PX -0.23494 0.23817 -0.09959 -0.27053 -0.25892
|
||
|
95 4PY -0.40692 0.41252 -0.38553 -0.09959 -0.02331
|
||
|
96 4PZ 0.00000 0.00000 -0.24187 0.41893 0.51193
|
||
|
97 5PX 0.16123 -0.18317 0.17987 0.09324 0.20384
|
||
|
98 5PY 0.27926 -0.31726 0.30093 0.17987 0.11391
|
||
|
99 5PZ 0.00000 0.00000 0.24066 -0.41684 -0.61785
|
||
|
100 8 H 1S 0.00000 0.00000 0.05116 0.08862 0.04425
|
||
|
101 2S 0.00000 0.00000 0.31625 0.54777 -0.15770
|
||
|
102 3S 0.00000 0.00000 0.04474 0.07749 0.20208
|
||
|
103 4PX -0.23494 0.23817 0.09959 -0.27053 -0.25892
|
||
|
104 4PY 0.40692 -0.41252 -0.38553 0.09959 0.02331
|
||
|
105 4PZ 0.00000 0.00000 -0.24187 -0.41893 -0.51193
|
||
|
106 5PX 0.16123 -0.18317 -0.17987 0.09324 0.20384
|
||
|
107 5PY -0.27926 0.31726 0.30093 -0.17987 -0.11391
|
||
|
108 5PZ 0.00000 0.00000 0.24066 0.41684 0.61785
|
||
|
96 97 98 99 100
|
||
|
(EU)--V (A2U)--V (A1G)--V (EG)--V (EG)--V
|
||
|
Eigenvalues -- 1.91054 2.00863 2.02243 2.12598 2.12598
|
||
|
1 1 Si 1S 0.00000 -0.00414 0.01317 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.05471 -0.00561 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.18346 0.26275 0.00000 0.00000
|
||
|
4 4S 0.00000 1.92945 0.26320 0.00000 0.00000
|
||
|
5 5S 0.00000 0.52904 -0.37373 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.04161
|
||
|
7 6PY 0.00644 0.00000 0.00000 -0.04161 0.00000
|
||
|
8 6PZ 0.00000 0.01063 0.04068 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.28865
|
||
|
10 7PY 0.01254 0.00000 0.00000 0.28865 0.00000
|
||
|
11 7PZ 0.00000 0.06573 -0.23000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.51870
|
||
|
13 8PY 0.19662 0.00000 0.00000 -0.51870 0.00000
|
||
|
14 8PZ 0.00000 0.53034 1.11238 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.60994
|
||
|
16 9PY 0.14674 0.00000 0.00000 -0.60994 0.00000
|
||
|
17 9PZ 0.00000 -0.18925 -0.02550 0.00000 0.00000
|
||
|
18 10D 0 0.00000 -0.27487 -0.23494 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05667
|
||
|
20 10D-1 0.16405 0.00000 0.00000 -0.05667 0.00000
|
||
|
21 10D+2 -0.09191 0.00000 0.00000 -0.34255 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.34255
|
||
|
23 11D 0 0.00000 0.36377 0.33590 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.04647
|
||
|
25 11D-1 -0.48680 0.00000 0.00000 1.04647 0.00000
|
||
|
26 11D+2 0.45413 0.00000 0.00000 0.77414 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.77414
|
||
|
28 2 Si 1S 0.00000 0.00414 0.01317 0.00000 0.00000
|
||
|
29 2S 0.00000 0.05471 -0.00561 0.00000 0.00000
|
||
|
30 3S 0.00000 0.18346 0.26275 0.00000 0.00000
|
||
|
31 4S 0.00000 -1.92945 0.26320 0.00000 0.00000
|
||
|
32 5S 0.00000 -0.52904 -0.37373 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.04161
|
||
|
34 6PY 0.00644 0.00000 0.00000 0.04161 0.00000
|
||
|
35 6PZ 0.00000 0.01063 -0.04068 0.00000 0.00000
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00000 -0.28865
|
||
|
37 7PY 0.01254 0.00000 0.00000 -0.28865 0.00000
|
||
|
38 7PZ 0.00000 0.06573 0.23000 0.00000 0.00000
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.51870
|
||
|
40 8PY 0.19662 0.00000 0.00000 0.51870 0.00000
|
||
|
41 8PZ 0.00000 0.53034 -1.11238 0.00000 0.00000
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.60994
|
||
|
43 9PY 0.14674 0.00000 0.00000 0.60994 0.00000
|
||
|
44 9PZ 0.00000 -0.18925 0.02550 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.27487 -0.23494 0.00000 0.00000
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05667
|
||
|
47 10D-1 -0.16405 0.00000 0.00000 -0.05667 0.00000
|
||
|
48 10D+2 0.09191 0.00000 0.00000 -0.34255 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 -0.34255
|
||
|
50 11D 0 0.00000 -0.36377 0.33590 0.00000 0.00000
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 1.04647
|
||
|
52 11D-1 0.48680 0.00000 0.00000 1.04647 0.00000
|
||
|
53 11D+2 -0.45413 0.00000 0.00000 0.77414 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.77414
|
||
|
55 3 H 1S -0.05109 -0.00414 -0.08646 -0.15675 0.00000
|
||
|
56 2S 0.18210 -0.62648 -0.07017 0.17510 0.00000
|
||
|
57 3S -0.23334 0.03943 0.09987 0.58590 0.00000
|
||
|
58 4PX 0.00000 0.00000 0.00000 0.00000 0.54385
|
||
|
59 4PY 0.24546 -0.13556 -0.04602 0.10875 0.00000
|
||
|
60 4PZ -0.59113 0.48620 0.50848 0.52378 0.00000
|
||
|
61 5PX 0.00000 0.00000 0.00000 0.00000 -0.72737
|
||
|
62 5PY -0.13808 0.30886 0.18312 0.12642 0.00000
|
||
|
63 5PZ 0.71344 -0.35429 -0.57741 -0.65978 0.00000
|
||
|
64 4 H 1S 0.02555 -0.00414 -0.08646 0.07837 0.13575
|
||
|
65 2S -0.09105 -0.62648 -0.07017 -0.08755 -0.15164
|
||
|
66 3S 0.11667 0.03943 0.09987 -0.29295 -0.50740
|
||
|
67 4PX -0.02331 0.11740 0.03986 -0.18840 0.21753
|
||
|
68 4PY 0.28583 0.06778 0.02301 0.43508 -0.18840
|
||
|
69 4PZ 0.29556 0.48620 0.50848 -0.26189 -0.45361
|
||
|
70 5PX 0.11391 -0.26748 -0.15859 0.36970 -0.08703
|
||
|
71 5PY -0.33537 -0.15443 -0.09156 -0.51392 0.36970
|
||
|
72 5PZ -0.35672 -0.35429 -0.57741 0.32989 0.57138
|
||
|
73 5 H 1S 0.02555 -0.00414 -0.08646 0.07837 -0.13575
|
||
|
74 2S -0.09105 -0.62648 -0.07017 -0.08755 0.15164
|
||
|
75 3S 0.11667 0.03943 0.09987 -0.29295 0.50740
|
||
|
76 4PX 0.02331 -0.11740 -0.03986 0.18840 0.21753
|
||
|
77 4PY 0.28583 0.06778 0.02301 0.43508 0.18840
|
||
|
78 4PZ 0.29556 0.48620 0.50848 -0.26189 0.45361
|
||
|
79 5PX -0.11391 0.26748 0.15859 -0.36970 -0.08703
|
||
|
80 5PY -0.33537 -0.15443 -0.09156 -0.51392 -0.36970
|
||
|
81 5PZ -0.35672 -0.35429 -0.57741 0.32989 -0.57138
|
||
|
82 6 H 1S 0.05109 0.00414 -0.08646 -0.15675 0.00000
|
||
|
83 2S -0.18210 0.62648 -0.07017 0.17510 0.00000
|
||
|
84 3S 0.23334 -0.03943 0.09987 0.58590 0.00000
|
||
|
85 4PX 0.00000 0.00000 0.00000 0.00000 -0.54385
|
||
|
86 4PY 0.24546 -0.13556 0.04602 -0.10875 0.00000
|
||
|
87 4PZ -0.59113 0.48620 -0.50848 -0.52378 0.00000
|
||
|
88 5PX 0.00000 0.00000 0.00000 0.00000 0.72737
|
||
|
89 5PY -0.13808 0.30886 -0.18312 -0.12642 0.00000
|
||
|
90 5PZ 0.71344 -0.35429 0.57741 0.65978 0.00000
|
||
|
91 7 H 1S -0.02555 0.00414 -0.08646 0.07837 -0.13575
|
||
|
92 2S 0.09105 0.62648 -0.07017 -0.08755 0.15164
|
||
|
93 3S -0.11667 -0.03943 0.09987 -0.29295 0.50740
|
||
|
94 4PX 0.02331 -0.11740 0.03986 -0.18840 -0.21753
|
||
|
95 4PY 0.28583 0.06778 -0.02301 -0.43508 -0.18840
|
||
|
96 4PZ 0.29556 0.48620 -0.50848 0.26189 -0.45361
|
||
|
97 5PX -0.11391 0.26748 -0.15859 0.36970 0.08703
|
||
|
98 5PY -0.33537 -0.15443 0.09156 0.51392 0.36970
|
||
|
99 5PZ -0.35672 -0.35429 0.57741 -0.32989 0.57138
|
||
|
100 8 H 1S -0.02555 0.00414 -0.08646 0.07837 0.13575
|
||
|
101 2S 0.09105 0.62648 -0.07017 -0.08755 -0.15164
|
||
|
102 3S -0.11667 -0.03943 0.09987 -0.29295 -0.50740
|
||
|
103 4PX -0.02331 0.11740 -0.03986 0.18840 -0.21753
|
||
|
104 4PY 0.28583 0.06778 -0.02301 -0.43508 0.18840
|
||
|
105 4PZ 0.29556 0.48620 -0.50848 0.26189 0.45361
|
||
|
106 5PX 0.11391 -0.26748 0.15859 -0.36970 0.08703
|
||
|
107 5PY -0.33537 -0.15443 0.09156 0.51392 -0.36970
|
||
|
108 5PZ -0.35672 -0.35429 0.57741 -0.32989 -0.57138
|
||
|
101 102 103 104 105
|
||
|
(EU)--V (EU)--V (A1G)--V (A2U)--V (EG)--V
|
||
|
Eigenvalues -- 2.13102 2.13102 2.17723 2.22855 2.28978
|
||
|
1 1 Si 1S 0.00000 0.00000 0.03310 -0.04231 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.00647 -0.15616 0.00000
|
||
|
3 3S 0.00000 0.00000 0.68373 -1.17686 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.62308 4.68296 0.00000
|
||
|
5 5S 0.00000 0.00000 1.01531 -0.26258 0.00000
|
||
|
6 6PX 0.00523 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00523 0.00000 0.00000 -0.13046
|
||
|
8 6PZ 0.00000 0.00000 -0.05298 0.07913 0.00000
|
||
|
9 7PX 0.00772 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00772 0.00000 0.00000 0.85119
|
||
|
11 7PZ 0.00000 0.00000 0.32901 -0.40203 0.00000
|
||
|
12 8PX -0.10272 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.10272 0.00000 0.00000 3.46488
|
||
|
14 8PZ 0.00000 0.00000 -0.34954 -2.25609 0.00000
|
||
|
15 9PX -0.30390 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.30390 0.00000 0.00000 0.11997
|
||
|
17 9PZ 0.00000 0.00000 0.03029 0.32515 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.16476 0.52189 0.00000
|
||
|
19 10D+1 -0.09439 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.09439 0.00000 0.00000 0.57536
|
||
|
21 10D+2 0.00000 -0.27160 0.00000 0.00000 -0.59063
|
||
|
22 10D-2 -0.27160 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.02708 0.41945 0.00000
|
||
|
24 11D+1 0.30230 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.30230 0.00000 0.00000 -0.77528
|
||
|
26 11D+2 0.00000 1.34832 0.00000 0.00000 -0.71388
|
||
|
27 11D-2 1.34832 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 Si 1S 0.00000 0.00000 0.03310 0.04231 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.00647 0.15616 0.00000
|
||
|
30 3S 0.00000 0.00000 0.68373 1.17686 0.00000
|
||
|
31 4S 0.00000 0.00000 -0.62308 -4.68296 0.00000
|
||
|
32 5S 0.00000 0.00000 1.01531 0.26258 0.00000
|
||
|
33 6PX 0.00523 0.00000 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 0.00523 0.00000 0.00000 0.13046
|
||
|
35 6PZ 0.00000 0.00000 0.05298 0.07913 0.00000
|
||
|
36 7PX 0.00772 0.00000 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00772 0.00000 0.00000 -0.85119
|
||
|
38 7PZ 0.00000 0.00000 -0.32901 -0.40203 0.00000
|
||
|
39 8PX -0.10272 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 -0.10272 0.00000 0.00000 -3.46488
|
||
|
41 8PZ 0.00000 0.00000 0.34954 -2.25609 0.00000
|
||
|
42 9PX -0.30390 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 -0.30390 0.00000 0.00000 -0.11997
|
||
|
44 9PZ 0.00000 0.00000 -0.03029 0.32515 0.00000
|
||
|
45 10D 0 0.00000 0.00000 -0.16476 -0.52189 0.00000
|
||
|
46 10D+1 0.09439 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.09439 0.00000 0.00000 0.57536
|
||
|
48 10D+2 0.00000 0.27160 0.00000 0.00000 -0.59063
|
||
|
49 10D-2 0.27160 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 -0.02708 -0.41945 0.00000
|
||
|
51 11D+1 -0.30230 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 -0.30230 0.00000 0.00000 -0.77528
|
||
|
53 11D+2 0.00000 -1.34832 0.00000 0.00000 -0.71388
|
||
|
54 11D-2 -1.34832 0.00000 0.00000 0.00000 0.00000
|
||
|
55 3 H 1S 0.00000 -0.15464 -0.04981 0.12532 -0.27657
|
||
|
56 2S 0.00000 0.93554 -0.23150 -0.21195 -2.99004
|
||
|
57 3S 0.00000 0.49638 -0.18887 -0.21597 0.01903
|
||
|
58 4PX 0.67379 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4PY 0.00000 -0.08693 0.53510 -0.52570 0.82325
|
||
|
60 4PZ 0.00000 0.30892 0.05886 -0.17374 0.12393
|
||
|
61 5PX -0.90301 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PY 0.00000 0.06156 -0.18000 0.29262 0.35882
|
||
|
63 5PZ 0.00000 -0.42607 0.14816 0.26002 0.66997
|
||
|
64 4 H 1S 0.13393 0.07732 -0.04981 0.12532 0.13828
|
||
|
65 2S -0.81020 -0.46777 -0.23150 -0.21195 1.49502
|
||
|
66 3S -0.42988 -0.24819 -0.18887 -0.21597 -0.00951
|
||
|
67 4PX 0.10325 -0.32940 -0.46341 0.45527 0.44133
|
||
|
68 4PY -0.32940 0.48361 -0.26755 0.26285 0.05883
|
||
|
69 4PZ -0.26753 -0.15446 0.05886 -0.17374 -0.06197
|
||
|
70 5PX -0.17958 0.41767 0.15588 -0.25342 0.11664
|
||
|
71 5PY 0.41767 -0.66187 0.09000 -0.14631 0.15680
|
||
|
72 5PZ 0.36898 0.21303 0.14816 0.26002 -0.33498
|
||
|
73 5 H 1S -0.13393 0.07732 -0.04981 0.12532 0.13828
|
||
|
74 2S 0.81020 -0.46777 -0.23150 -0.21195 1.49502
|
||
|
75 3S 0.42988 -0.24819 -0.18887 -0.21597 -0.00951
|
||
|
76 4PX 0.10325 0.32940 0.46341 -0.45527 -0.44133
|
||
|
77 4PY 0.32940 0.48361 -0.26755 0.26285 0.05883
|
||
|
78 4PZ 0.26753 -0.15446 0.05886 -0.17374 -0.06197
|
||
|
79 5PX -0.17958 -0.41767 -0.15588 0.25342 -0.11664
|
||
|
80 5PY -0.41767 -0.66187 0.09000 -0.14631 0.15680
|
||
|
81 5PZ -0.36898 0.21303 0.14816 0.26002 -0.33498
|
||
|
82 6 H 1S 0.00000 0.15464 -0.04981 -0.12532 -0.27657
|
||
|
83 2S 0.00000 -0.93554 -0.23150 0.21195 -2.99004
|
||
|
84 3S 0.00000 -0.49638 -0.18887 0.21597 0.01903
|
||
|
85 4PX 0.67379 0.00000 0.00000 0.00000 0.00000
|
||
|
86 4PY 0.00000 -0.08693 -0.53510 -0.52570 -0.82325
|
||
|
87 4PZ 0.00000 0.30892 -0.05886 -0.17374 -0.12393
|
||
|
88 5PX -0.90301 0.00000 0.00000 0.00000 0.00000
|
||
|
89 5PY 0.00000 0.06156 0.18000 0.29262 -0.35882
|
||
|
90 5PZ 0.00000 -0.42607 -0.14816 0.26002 -0.66997
|
||
|
91 7 H 1S 0.13393 -0.07732 -0.04981 -0.12532 0.13828
|
||
|
92 2S -0.81020 0.46777 -0.23150 0.21195 1.49502
|
||
|
93 3S -0.42988 0.24819 -0.18887 0.21597 -0.00951
|
||
|
94 4PX 0.10325 0.32940 -0.46341 -0.45527 0.44133
|
||
|
95 4PY 0.32940 0.48361 0.26755 0.26285 -0.05883
|
||
|
96 4PZ 0.26753 -0.15446 -0.05886 -0.17374 0.06197
|
||
|
97 5PX -0.17958 -0.41767 0.15588 0.25342 0.11664
|
||
|
98 5PY -0.41767 -0.66187 -0.09000 -0.14631 -0.15680
|
||
|
99 5PZ -0.36898 0.21303 -0.14816 0.26002 0.33498
|
||
|
100 8 H 1S -0.13393 -0.07732 -0.04981 -0.12532 0.13828
|
||
|
101 2S 0.81020 0.46777 -0.23150 0.21195 1.49502
|
||
|
102 3S 0.42988 0.24819 -0.18887 0.21597 -0.00951
|
||
|
103 4PX 0.10325 -0.32940 0.46341 0.45527 -0.44133
|
||
|
104 4PY -0.32940 0.48361 0.26755 0.26285 -0.05883
|
||
|
105 4PZ -0.26753 -0.15446 -0.05886 -0.17374 0.06197
|
||
|
106 5PX -0.17958 0.41767 -0.15588 -0.25342 -0.11664
|
||
|
107 5PY 0.41767 -0.66187 -0.09000 -0.14631 -0.15680
|
||
|
108 5PZ 0.36898 0.21303 -0.14816 0.26002 0.33498
|
||
|
106 107 108
|
||
|
(EG)--V (EU)--V (EU)--V
|
||
|
Eigenvalues -- 2.28978 2.37714 2.37714
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000
|
||
|
6 6PX -0.13046 -0.14690 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.14690
|
||
|
8 6PZ 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.85119 0.96402 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.96402
|
||
|
11 7PZ 0.00000 0.00000 0.00000
|
||
|
12 8PX 3.46488 1.77277 0.00000
|
||
|
13 8PY 0.00000 0.00000 -1.77277
|
||
|
14 8PZ 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.11997 -0.15669 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.15669
|
||
|
17 9PZ 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.57536 0.56311 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.56311
|
||
|
21 10D+2 0.00000 0.00000 0.73518
|
||
|
22 10D-2 -0.59063 -0.73518 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000
|
||
|
24 11D+1 -0.77528 0.18379 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.18379
|
||
|
26 11D+2 0.00000 0.00000 0.59192
|
||
|
27 11D-2 -0.71388 -0.59192 0.00000
|
||
|
28 2 Si 1S 0.00000 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 0.00000
|
||
|
33 6PX 0.13046 -0.14690 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.14690
|
||
|
35 6PZ 0.00000 0.00000 0.00000
|
||
|
36 7PX -0.85119 0.96402 0.00000
|
||
|
37 7PY 0.00000 0.00000 -0.96402
|
||
|
38 7PZ 0.00000 0.00000 0.00000
|
||
|
39 8PX -3.46488 1.77277 0.00000
|
||
|
40 8PY 0.00000 0.00000 -1.77277
|
||
|
41 8PZ 0.00000 0.00000 0.00000
|
||
|
42 9PX -0.11997 -0.15669 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.15669
|
||
|
44 9PZ 0.00000 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.00000
|
||
|
46 10D+1 0.57536 -0.56311 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.56311
|
||
|
48 10D+2 0.00000 0.00000 -0.73518
|
||
|
49 10D-2 -0.59063 0.73518 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00000
|
||
|
51 11D+1 -0.77528 -0.18379 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.18379
|
||
|
53 11D+2 0.00000 0.00000 -0.59192
|
||
|
54 11D-2 -0.71388 0.59192 0.00000
|
||
|
55 3 H 1S 0.00000 0.00000 0.36138
|
||
|
56 2S 0.00000 0.00000 2.44332
|
||
|
57 3S 0.00000 0.00000 -0.29234
|
||
|
58 4PX -0.19597 -0.01214 0.00000
|
||
|
59 4PY 0.00000 0.00000 -0.82755
|
||
|
60 4PZ 0.00000 0.00000 -0.30236
|
||
|
61 5PX 0.08946 0.00468 0.00000
|
||
|
62 5PY 0.00000 0.00000 -0.30149
|
||
|
63 5PZ 0.00000 0.00000 -0.25348
|
||
|
64 4 H 1S 0.23952 0.31296 -0.18069
|
||
|
65 2S 2.58945 2.11597 -1.22166
|
||
|
66 3S -0.01648 -0.25317 0.14617
|
||
|
67 4PX 0.56844 0.61763 -0.36360
|
||
|
68 4PY 0.44133 0.36360 -0.19778
|
||
|
69 4PZ -0.10733 -0.26185 0.15118
|
||
|
70 5PX 0.29148 0.22729 -0.12852
|
||
|
71 5PY 0.11664 0.12852 -0.07888
|
||
|
72 5PZ -0.58021 -0.21952 0.12674
|
||
|
73 5 H 1S -0.23952 -0.31296 -0.18069
|
||
|
74 2S -2.58945 -2.11597 -1.22166
|
||
|
75 3S 0.01648 0.25317 0.14617
|
||
|
76 4PX 0.56844 0.61763 0.36360
|
||
|
77 4PY -0.44133 -0.36360 -0.19778
|
||
|
78 4PZ 0.10733 0.26185 0.15118
|
||
|
79 5PX 0.29148 0.22729 0.12852
|
||
|
80 5PY -0.11664 -0.12852 -0.07888
|
||
|
81 5PZ 0.58021 0.21952 0.12674
|
||
|
82 6 H 1S 0.00000 0.00000 -0.36138
|
||
|
83 2S 0.00000 0.00000 -2.44332
|
||
|
84 3S 0.00000 0.00000 0.29234
|
||
|
85 4PX 0.19597 -0.01214 0.00000
|
||
|
86 4PY 0.00000 0.00000 -0.82755
|
||
|
87 4PZ 0.00000 0.00000 -0.30236
|
||
|
88 5PX -0.08946 0.00468 0.00000
|
||
|
89 5PY 0.00000 0.00000 -0.30149
|
||
|
90 5PZ 0.00000 0.00000 -0.25348
|
||
|
91 7 H 1S -0.23952 0.31296 0.18069
|
||
|
92 2S -2.58945 2.11597 1.22166
|
||
|
93 3S 0.01648 -0.25317 -0.14617
|
||
|
94 4PX -0.56844 0.61763 0.36360
|
||
|
95 4PY 0.44133 -0.36360 -0.19778
|
||
|
96 4PZ -0.10733 0.26185 0.15118
|
||
|
97 5PX -0.29148 0.22729 0.12852
|
||
|
98 5PY 0.11664 -0.12852 -0.07888
|
||
|
99 5PZ -0.58021 0.21952 0.12674
|
||
|
100 8 H 1S 0.23952 -0.31296 0.18069
|
||
|
101 2S 2.58945 -2.11597 1.22166
|
||
|
102 3S -0.01648 0.25317 -0.14617
|
||
|
103 4PX -0.56844 0.61763 -0.36360
|
||
|
104 4PY -0.44133 0.36360 -0.19778
|
||
|
105 4PZ 0.10733 -0.26185 0.15118
|
||
|
106 5PX -0.29148 0.22729 -0.12852
|
||
|
107 5PY -0.11664 0.12852 -0.07888
|
||
|
108 5PZ 0.58021 -0.21952 0.12674
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07480
|
||
|
2 2S -0.28933 1.12135
|
||
|
3 3S 0.01334 -0.05156 0.17189
|
||
|
4 4S 0.02044 -0.08971 0.09016 0.05518
|
||
|
5 5S -0.00733 0.03041 -0.03542 -0.01851 0.00934
|
||
|
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||
|
94 4PX 0.00851 0.00284 0.00010 0.00046
|
||
|
95 4PY -0.00491 -0.00164 -0.00006 -0.00025 0.00017
|
||
|
96 4PZ 0.00396 0.00107 0.00004 0.00020 -0.00012
|
||
|
97 5PX -0.00249 -0.00051 0.00009 -0.00008 0.00005
|
||
|
98 5PY 0.00144 0.00030 -0.00005 0.00005 -0.00002
|
||
|
99 5PZ -0.00629 -0.00153 0.00022 -0.00023 0.00013
|
||
|
100 8 H 1S -0.01882 0.00188 0.00498 0.00149 0.00080
|
||
|
101 2S 0.00188 0.00433 0.00165 0.00085 -0.00002
|
||
|
102 3S 0.00498 0.00165 0.00029 0.00031 -0.00023
|
||
|
103 4PX -0.00149 -0.00085 -0.00031 -0.00021 0.00005
|
||
|
104 4PY 0.00080 -0.00002 -0.00023 -0.00005 0.00000
|
||
|
105 4PZ -0.00076 -0.00026 0.00017 0.00004 0.00002
|
||
|
106 5PX -0.00240 -0.00078 0.00002 -0.00009 0.00009
|
||
|
107 5PY -0.00045 -0.00011 -0.00006 -0.00001 0.00004
|
||
|
108 5PZ 0.00435 0.00138 -0.00002 0.00015 -0.00017
|
||
|
96 97 98 99 100
|
||
|
96 4PZ 0.00013
|
||
|
97 5PX -0.00007 0.00013
|
||
|
98 5PY 0.00004 -0.00005 0.00008
|
||
|
99 5PZ -0.00017 0.00021 -0.00012 0.00047
|
||
|
100 8 H 1S -0.00076 0.00240 -0.00045 0.00435 0.17919
|
||
|
101 2S -0.00026 0.00078 -0.00011 0.00138 0.05814
|
||
|
102 3S 0.00017 -0.00002 -0.00006 -0.00002 -0.00082
|
||
|
103 4PX -0.00004 -0.00009 0.00001 -0.00015 -0.00851
|
||
|
104 4PY 0.00002 -0.00009 0.00004 -0.00017 -0.00491
|
||
|
105 4PZ 0.00002 0.00005 -0.00001 0.00009 0.00396
|
||
|
106 5PX -0.00005 0.00002 -0.00004 0.00009 0.00249
|
||
|
107 5PY -0.00001 0.00004 -0.00001 0.00004 0.00144
|
||
|
108 5PZ 0.00009 -0.00009 0.00004 -0.00017 -0.00629
|
||
|
101 102 103 104 105
|
||
|
101 2S 0.02059
|
||
|
102 3S -0.00009 0.00056
|
||
|
103 4PX -0.00284 -0.00010 0.00046
|
||
|
104 4PY -0.00164 -0.00006 0.00025 0.00017
|
||
|
105 4PZ 0.00107 0.00004 -0.00020 -0.00012 0.00013
|
||
|
106 5PX 0.00051 -0.00009 -0.00008 -0.00005 0.00007
|
||
|
107 5PY 0.00030 -0.00005 -0.00005 -0.00002 0.00004
|
||
|
108 5PZ -0.00153 0.00022 0.00023 0.00013 -0.00017
|
||
|
106 107 108
|
||
|
106 5PX 0.00013
|
||
|
107 5PY 0.00005 0.00008
|
||
|
108 5PZ -0.00021 -0.00012 0.00047
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07480
|
||
|
2 2S -0.28933 1.12135
|
||
|
3 3S 0.01334 -0.05156 0.17189
|
||
|
4 4S 0.02044 -0.08971 0.09016 0.05518
|
||
|
5 5S -0.00733 0.03041 -0.03542 -0.01851 0.00934
|
||
|
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 0.00021 -0.00148 0.00101 0.02848 0.00418
|
||
|
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 -0.00100 0.00490 -0.00832 -0.02223 0.00360
|
||
|
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 -0.00473 0.02324 0.00264 -0.01331 0.00004
|
||
|
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 -0.00082 0.00381 0.00050 0.00029 -0.00009
|
||
|
18 10D 0 0.00047 -0.00239 0.00199 0.00588 -0.00039
|
||
|
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 0.00100 -0.00488 -0.00152 0.00091 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 2 Si 1S 0.00042 -0.00165 0.00318 0.00105 -0.00142
|
||
|
29 2S -0.00165 0.00599 -0.01463 -0.00239 0.00813
|
||
|
30 3S 0.00318 -0.01463 0.01561 0.02935 0.01074
|
||
|
31 4S 0.00105 -0.00239 0.02935 0.02642 0.00000
|
||
|
32 5S -0.00142 0.00813 0.01074 0.00000 -0.00456
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PZ -0.00343 0.01413 -0.02610 -0.02211 0.01573
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PZ 0.00742 -0.03060 0.05509 0.04174 -0.01730
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8PZ 0.00122 -0.00127 0.04480 0.02942 -0.01383
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9PZ -0.00061 0.00281 -0.00074 -0.00082 0.00023
|
||
|
45 10D 0 0.00241 -0.00979 0.01803 0.01238 -0.00515
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 -0.00071 0.00391 0.00432 0.00247 -0.00143
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 3 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377
|
||
|
56 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454
|
||
|
57 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184
|
||
|
58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4PY -0.00093 0.00394 -0.00669 -0.00323 0.00134
|
||
|
60 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061
|
||
|
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PY -0.00055 0.00219 -0.00065 -0.00029 0.00018
|
||
|
63 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032
|
||
|
64 4 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377
|
||
|
65 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454
|
||
|
66 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184
|
||
|
67 4PX 0.00080 -0.00341 0.00579 0.00279 -0.00116
|
||
|
68 4PY 0.00046 -0.00197 0.00334 0.00161 -0.00067
|
||
|
69 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061
|
||
|
70 5PX 0.00048 -0.00190 0.00057 0.00025 -0.00015
|
||
|
71 5PY 0.00028 -0.00110 0.00033 0.00015 -0.00009
|
||
|
72 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032
|
||
|
73 5 H 1S 0.00949 -0.03827 0.06991 0.03082 -0.01377
|
||
|
74 2S 0.00406 -0.01613 0.02377 0.00885 -0.00454
|
||
|
75 3S 0.00220 -0.00946 0.00720 0.00398 -0.00184
|
||
|
76 4PX -0.00080 0.00341 -0.00579 -0.00279 0.00116
|
||
|
77 4PY 0.00046 -0.00197 0.00334 0.00161 -0.00067
|
||
|
78 4PZ -0.00041 0.00174 -0.00292 -0.00175 0.00061
|
||
|
79 5PX -0.00048 0.00190 -0.00057 -0.00025 0.00015
|
||
|
80 5PY 0.00028 -0.00110 0.00033 0.00015 -0.00009
|
||
|
81 5PZ 0.00000 -0.00022 -0.00080 -0.00002 0.00032
|
||
|
82 6 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069
|
||
|
83 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537
|
||
|
84 3S -0.00010 0.00026 -0.00146 0.00014 0.00082
|
||
|
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 4PY -0.00002 0.00004 -0.00033 0.00034 0.00075
|
||
|
87 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002
|
||
|
88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 5PY -0.00026 0.00123 -0.00042 -0.00031 0.00020
|
||
|
90 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060
|
||
|
91 7 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069
|
||
|
92 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537
|
||
|
93 3S -0.00010 0.00026 -0.00146 0.00014 0.00082
|
||
|
94 4PX -0.00002 0.00003 -0.00028 0.00029 0.00065
|
||
|
95 4PY 0.00001 -0.00002 0.00016 -0.00017 -0.00038
|
||
|
96 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002
|
||
|
97 5PX -0.00023 0.00106 -0.00036 -0.00026 0.00017
|
||
|
98 5PY 0.00013 -0.00061 0.00021 0.00015 -0.00010
|
||
|
99 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060
|
||
|
100 8 H 1S -0.00134 0.00508 -0.01211 -0.00269 0.01069
|
||
|
101 2S -0.00181 0.00781 -0.00908 -0.00495 0.00537
|
||
|
102 3S -0.00010 0.00026 -0.00146 0.00014 0.00082
|
||
|
103 4PX 0.00002 -0.00003 0.00028 -0.00029 -0.00065
|
||
|
104 4PY 0.00001 -0.00002 0.00016 -0.00017 -0.00038
|
||
|
105 4PZ 0.00015 -0.00064 0.00093 0.00093 -0.00002
|
||
|
106 5PX 0.00023 -0.00106 0.00036 0.00026 -0.00017
|
||
|
107 5PY 0.00013 -0.00061 0.00021 0.00015 -0.00010
|
||
|
108 5PZ -0.00022 0.00076 -0.00228 -0.00116 0.00060
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.01377
|
||
|
7 6PY 0.00000 1.01377
|
||
|
8 6PZ 0.00000 0.00000 1.01434
|
||
|
9 7PX -0.03226 0.00000 0.00000 0.11139
|
||
|
10 7PY 0.00000 -0.03226 0.00000 0.00000 0.11139
|
||
|
11 7PZ 0.00000 0.00000 -0.03525 0.00000 0.00000
|
||
|
12 8PX -0.04571 0.00000 0.00000 0.09930 0.00000
|
||
|
13 8PY 0.00000 -0.04571 0.00000 0.00000 0.09930
|
||
|
14 8PZ 0.00000 0.00000 -0.04270 0.00000 0.00000
|
||
|
15 9PX -0.00007 0.00000 0.00000 0.00268 0.00000
|
||
|
16 9PY 0.00000 -0.00007 0.00000 0.00000 0.00268
|
||
|
17 9PZ 0.00000 0.00000 0.00110 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.01245 0.00000 0.00000
|
||
|
19 10D+1 -0.00790 0.00000 0.00000 0.01725 0.00000
|
||
|
20 10D-1 0.00000 -0.00790 0.00000 0.00000 0.01725
|
||
|
21 10D+2 0.00000 0.01198 0.00000 0.00000 -0.02618
|
||
|
22 10D-2 0.01198 0.00000 0.00000 -0.02618 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00472 0.00000 0.00000
|
||
|
24 11D+1 0.00460 0.00000 0.00000 -0.00449 0.00000
|
||
|
25 11D-1 0.00000 0.00460 0.00000 0.00000 -0.00449
|
||
|
26 11D+2 0.00000 0.00857 0.00000 0.00000 -0.01788
|
||
|
27 11D-2 0.00857 0.00000 0.00000 -0.01788 0.00000
|
||
|
28 2 Si 1S 0.00000 0.00000 0.00343 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.01413 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 0.02610 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 0.02211 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 -0.01573 0.00000 0.00000
|
||
|
33 6PX 0.00111 0.00000 0.00000 -0.00223 0.00000
|
||
|
34 6PY 0.00000 0.00111 0.00000 0.00000 -0.00223
|
||
|
35 6PZ 0.00000 0.00000 -0.02155 0.00000 0.00000
|
||
|
36 7PX -0.00223 0.00000 0.00000 0.00417 0.00000
|
||
|
37 7PY 0.00000 -0.00223 0.00000 0.00000 0.00417
|
||
|
38 7PZ 0.00000 0.00000 0.04850 0.00000 0.00000
|
||
|
39 8PX 0.01106 0.00000 0.00000 -0.01940 0.00000
|
||
|
40 8PY 0.00000 0.01106 0.00000 0.00000 -0.01940
|
||
|
41 8PZ 0.00000 0.00000 0.02649 0.00000 0.00000
|
||
|
42 9PX 0.00030 0.00000 0.00000 0.00006 0.00000
|
||
|
43 9PY 0.00000 0.00030 0.00000 0.00000 0.00006
|
||
|
44 9PZ 0.00000 0.00000 -0.00101 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 0.01108 0.00000 0.00000
|
||
|
46 10D+1 -0.00274 0.00000 0.00000 0.00527 0.00000
|
||
|
47 10D-1 0.00000 -0.00274 0.00000 0.00000 0.00527
|
||
|
48 10D+2 0.00000 0.00058 0.00000 0.00000 -0.00115
|
||
|
49 10D-2 0.00058 0.00000 0.00000 -0.00115 0.00000
|
||
|
50 11D 0 0.00000 0.00000 0.00176 0.00000 0.00000
|
||
|
51 11D+1 0.00524 0.00000 0.00000 -0.00860 0.00000
|
||
|
52 11D-1 0.00000 0.00524 0.00000 0.00000 -0.00860
|
||
|
53 11D+2 0.00000 -0.00164 0.00000 0.00000 0.00229
|
||
|
54 11D-2 -0.00164 0.00000 0.00000 0.00229 0.00000
|
||
|
55 3 H 1S 0.00000 -0.05617 -0.02049 0.00000 0.12092
|
||
|
56 2S 0.00000 -0.02419 -0.01831 0.00000 0.03437
|
||
|
57 3S 0.00000 -0.00073 -0.00093 0.00000 -0.00371
|
||
|
58 4PX -0.00067 0.00000 0.00000 0.00153 0.00000
|
||
|
59 4PY 0.00000 0.00176 0.00095 0.00000 -0.00548
|
||
|
60 4PZ 0.00000 0.00110 -0.00058 0.00000 -0.00288
|
||
|
61 5PX -0.00131 0.00000 0.00000 0.00094 0.00000
|
||
|
62 5PY 0.00000 0.00253 0.00277 0.00000 0.00314
|
||
|
63 5PZ 0.00000 -0.00218 0.00169 0.00000 0.00641
|
||
|
64 4 H 1S 0.04864 0.02808 -0.02049 -0.10472 -0.06046
|
||
|
65 2S 0.02095 0.01210 -0.01831 -0.02976 -0.01718
|
||
|
66 3S 0.00064 0.00037 -0.00093 0.00322 0.00186
|
||
|
67 4PX 0.00115 0.00105 -0.00082 -0.00373 -0.00304
|
||
|
68 4PY 0.00105 -0.00006 -0.00048 -0.00304 -0.00022
|
||
|
69 4PZ -0.00095 -0.00055 -0.00058 0.00250 0.00144
|
||
|
70 5PX 0.00157 0.00166 -0.00240 0.00259 0.00095
|
||
|
71 5PY 0.00166 -0.00035 -0.00139 0.00095 0.00149
|
||
|
72 5PZ 0.00188 0.00109 0.00169 -0.00555 -0.00320
|
||
|
73 5 H 1S -0.04864 0.02808 -0.02049 0.10472 -0.06046
|
||
|
74 2S -0.02095 0.01210 -0.01831 0.02976 -0.01718
|
||
|
75 3S -0.00064 0.00037 -0.00093 -0.00322 0.00186
|
||
|
76 4PX 0.00115 -0.00105 0.00082 -0.00373 0.00304
|
||
|
77 4PY -0.00105 -0.00006 -0.00048 0.00304 -0.00022
|
||
|
78 4PZ 0.00095 -0.00055 -0.00058 -0.00250 0.00144
|
||
|
79 5PX 0.00157 -0.00166 0.00240 0.00259 -0.00095
|
||
|
80 5PY -0.00166 -0.00035 -0.00139 -0.00095 0.00149
|
||
|
81 5PZ -0.00188 0.00109 0.00169 0.00555 -0.00320
|
||
|
82 6 H 1S 0.00000 -0.00035 -0.00796 0.00000 0.00126
|
||
|
83 2S 0.00000 0.00183 -0.00974 0.00000 -0.00316
|
||
|
84 3S 0.00000 -0.00080 0.00274 0.00000 0.00258
|
||
|
85 4PX -0.00003 0.00000 0.00000 0.00007 0.00000
|
||
|
86 4PY 0.00000 0.00007 -0.00013 0.00000 -0.00008
|
||
|
87 4PZ 0.00000 -0.00014 0.00083 0.00000 0.00020
|
||
|
88 5PX -0.00133 0.00000 0.00000 0.00208 0.00000
|
||
|
89 5PY 0.00000 0.00118 -0.00092 0.00000 -0.00202
|
||
|
90 5PZ 0.00000 0.00136 -0.00072 0.00000 -0.00225
|
||
|
91 7 H 1S -0.00030 0.00017 -0.00796 0.00109 -0.00063
|
||
|
92 2S 0.00158 -0.00091 -0.00974 -0.00274 0.00158
|
||
|
93 3S -0.00069 0.00040 0.00274 0.00223 -0.00129
|
||
|
94 4PX 0.00004 -0.00004 -0.00012 -0.00004 0.00006
|
||
|
95 4PY -0.00004 -0.00001 0.00007 0.00006 0.00003
|
||
|
96 4PZ -0.00012 0.00007 0.00083 0.00017 -0.00010
|
||
|
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||
|
91 7 H 1S 0.00360 -0.01882 0.00188 0.00498 -0.00144
|
||
|
92 2S 0.00084 0.00188 0.00433 0.00165 -0.00041
|
||
|
93 3S 0.00018 0.00498 0.00165 0.00029 0.00004
|
||
|
94 4PX 0.00017 0.00005 0.00044 0.00035 -0.00005
|
||
|
95 4PY -0.00010 -0.00169 -0.00073 -0.00015 0.00004
|
||
|
96 4PZ 0.00012 -0.00076 -0.00026 0.00017 -0.00003
|
||
|
97 5PX -0.00016 0.00159 0.00049 0.00004 0.00003
|
||
|
98 5PY 0.00009 -0.00186 -0.00062 0.00005 -0.00001
|
||
|
99 5PZ -0.00025 0.00435 0.00138 -0.00002 0.00008
|
||
|
100 8 H 1S -0.00059 -0.01882 0.00188 0.00498 0.00144
|
||
|
101 2S -0.00006 0.00188 0.00433 0.00165 0.00041
|
||
|
102 3S 0.00008 0.00498 0.00165 0.00029 -0.00004
|
||
|
103 4PX -0.00003 -0.00005 -0.00044 -0.00035 -0.00005
|
||
|
104 4PY 0.00001 -0.00169 -0.00073 -0.00015 -0.00004
|
||
|
105 4PZ 0.00000 -0.00076 -0.00026 0.00017 0.00003
|
||
|
106 5PX -0.00004 -0.00159 -0.00049 -0.00004 0.00003
|
||
|
107 5PY -0.00012 -0.00186 -0.00062 0.00005 0.00001
|
||
|
108 5PZ 0.00016 0.00435 0.00138 -0.00002 -0.00008
|
||
|
86 87 88 89 90
|
||
|
86 4PY 0.00060
|
||
|
87 4PZ 0.00023 0.00013
|
||
|
88 5PX 0.00000 0.00000 0.00005
|
||
|
89 5PY -0.00011 -0.00008 0.00000 0.00016
|
||
|
90 5PZ -0.00026 -0.00017 0.00000 0.00024 0.00047
|
||
|
91 7 H 1S 0.00089 -0.00076 -0.00081 0.00231 0.00435
|
||
|
92 2S 0.00075 -0.00026 -0.00029 0.00074 0.00138
|
||
|
93 3S 0.00038 0.00017 0.00006 0.00001 -0.00002
|
||
|
94 4PX 0.00014 0.00000 -0.00003 0.00013 0.00023
|
||
|
95 4PY -0.00015 -0.00004 0.00002 -0.00003 -0.00004
|
||
|
96 4PZ 0.00002 0.00002 -0.00002 0.00005 0.00009
|
||
|
97 5PX 0.00009 0.00003 0.00000 -0.00005 -0.00008
|
||
|
98 5PY -0.00009 -0.00004 0.00003 0.00001 0.00006
|
||
|
99 5PZ 0.00022 0.00009 0.00001 -0.00010 -0.00017
|
||
|
100 8 H 1S 0.00089 -0.00076 0.00081 0.00231 0.00435
|
||
|
101 2S 0.00075 -0.00026 0.00029 0.00074 0.00138
|
||
|
102 3S 0.00038 0.00017 -0.00006 0.00001 -0.00002
|
||
|
103 4PX -0.00014 0.00000 -0.00003 -0.00013 -0.00023
|
||
|
104 4PY -0.00015 -0.00004 -0.00002 -0.00003 -0.00004
|
||
|
105 4PZ 0.00002 0.00002 0.00002 0.00005 0.00009
|
||
|
106 5PX -0.00009 -0.00003 0.00000 0.00005 0.00008
|
||
|
107 5PY -0.00009 -0.00004 -0.00003 0.00001 0.00006
|
||
|
108 5PZ 0.00022 0.00009 -0.00001 -0.00010 -0.00017
|
||
|
91 92 93 94 95
|
||
|
91 7 H 1S 0.17919
|
||
|
92 2S 0.05814 0.02059
|
||
|
93 3S -0.00082 -0.00009 0.00056
|
||
|
94 4PX 0.00851 0.00284 0.00010 0.00046
|
||
|
95 4PY -0.00491 -0.00164 -0.00006 -0.00025 0.00017
|
||
|
96 4PZ 0.00396 0.00107 0.00004 0.00020 -0.00012
|
||
|
97 5PX -0.00249 -0.00051 0.00009 -0.00008 0.00005
|
||
|
98 5PY 0.00144 0.00030 -0.00005 0.00005 -0.00002
|
||
|
99 5PZ -0.00629 -0.00153 0.00022 -0.00023 0.00013
|
||
|
100 8 H 1S -0.01882 0.00188 0.00498 0.00149 0.00080
|
||
|
101 2S 0.00188 0.00433 0.00165 0.00085 -0.00002
|
||
|
102 3S 0.00498 0.00165 0.00029 0.00031 -0.00023
|
||
|
103 4PX -0.00149 -0.00085 -0.00031 -0.00021 0.00005
|
||
|
104 4PY 0.00080 -0.00002 -0.00023 -0.00005 0.00000
|
||
|
105 4PZ -0.00076 -0.00026 0.00017 0.00004 0.00002
|
||
|
106 5PX -0.00240 -0.00078 0.00002 -0.00009 0.00009
|
||
|
107 5PY -0.00045 -0.00011 -0.00006 -0.00001 0.00004
|
||
|
108 5PZ 0.00435 0.00138 -0.00002 0.00015 -0.00017
|
||
|
96 97 98 99 100
|
||
|
96 4PZ 0.00013
|
||
|
97 5PX -0.00007 0.00013
|
||
|
98 5PY 0.00004 -0.00005 0.00008
|
||
|
99 5PZ -0.00017 0.00021 -0.00012 0.00047
|
||
|
100 8 H 1S -0.00076 0.00240 -0.00045 0.00435 0.17919
|
||
|
101 2S -0.00026 0.00078 -0.00011 0.00138 0.05814
|
||
|
102 3S 0.00017 -0.00002 -0.00006 -0.00002 -0.00082
|
||
|
103 4PX -0.00004 -0.00009 0.00001 -0.00015 -0.00851
|
||
|
104 4PY 0.00002 -0.00009 0.00004 -0.00017 -0.00491
|
||
|
105 4PZ 0.00002 0.00005 -0.00001 0.00009 0.00396
|
||
|
106 5PX -0.00005 0.00002 -0.00004 0.00009 0.00249
|
||
|
107 5PY -0.00001 0.00004 -0.00001 0.00004 0.00144
|
||
|
108 5PZ 0.00009 -0.00009 0.00004 -0.00017 -0.00629
|
||
|
101 102 103 104 105
|
||
|
101 2S 0.02059
|
||
|
102 3S -0.00009 0.00056
|
||
|
103 4PX -0.00284 -0.00010 0.00046
|
||
|
104 4PY -0.00164 -0.00006 0.00025 0.00017
|
||
|
105 4PZ 0.00107 0.00004 -0.00020 -0.00012 0.00013
|
||
|
106 5PX 0.00051 -0.00009 -0.00008 -0.00005 0.00007
|
||
|
107 5PY 0.00030 -0.00005 -0.00005 -0.00002 0.00004
|
||
|
108 5PZ -0.00153 0.00022 0.00023 0.00013 -0.00017
|
||
|
106 107 108
|
||
|
106 5PX 0.00013
|
||
|
107 5PY 0.00005 0.00008
|
||
|
108 5PZ -0.00021 -0.00012 0.00047
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 2.14960
|
||
|
2 2S -0.15084 2.24271
|
||
|
3 3S -0.00077 -0.01910 0.34377
|
||
|
4 4S 0.00146 -0.04761 0.15388 0.11035
|
||
|
5 5S -0.00024 0.00785 -0.03833 -0.03065 0.01869
|
||
|
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 2 Si 1S 0.00000 0.00000 0.00000 0.00001 -0.00002
|
||
|
29 2S 0.00000 0.00000 -0.00022 -0.00022 0.00110
|
||
|
30 3S 0.00000 -0.00022 0.00331 0.01375 0.00655
|
||
|
31 4S 0.00001 -0.00022 0.01375 0.02117 0.00000
|
||
|
32 5S -0.00002 0.00110 0.00655 0.00000 -0.00657
|
||
|
33 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PZ 0.00000 0.00000 -0.00043 -0.00090 0.00035
|
||
|
36 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PZ 0.00002 -0.00087 0.01802 0.01835 -0.00428
|
||
|
39 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8PZ 0.00004 -0.00031 0.04118 0.03264 -0.01048
|
||
|
42 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 9PZ -0.00001 0.00050 -0.00055 -0.00091 0.00028
|
||
|
45 10D 0 0.00002 -0.00086 0.00821 0.00405 -0.00041
|
||
|
46 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 -0.00003 0.00139 0.00436 0.00219 -0.00048
|
||
|
51 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 3 H 1S 0.00006 -0.00251 0.03655 0.02000 -0.00704
|
||
|
56 2S 0.00014 -0.00418 0.02356 0.01152 -0.00548
|
||
|
57 3S 0.00005 -0.00179 0.00595 0.00530 -0.00325
|
||
|
58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 4PY 0.00001 -0.00034 0.00309 0.00086 -0.00011
|
||
|
60 4PZ 0.00000 -0.00006 0.00050 0.00017 -0.00002
|
||
|
61 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 5PY 0.00004 -0.00100 0.00076 0.00029 -0.00007
|
||
|
63 5PZ 0.00000 0.00004 0.00035 0.00001 -0.00005
|
||
|
64 4 H 1S 0.00006 -0.00251 0.03655 0.02000 -0.00704
|
||
|
65 2S 0.00014 -0.00418 0.02356 0.01152 -0.00548
|
||
|
66 3S 0.00005 -0.00179 0.00595 0.00530 -0.00325
|
||
|
67 4PX 0.00000 -0.00025 0.00232 0.00065 -0.00008
|
||
|
68 4PY 0.00000 -0.00008 0.00077 0.00022 -0.00003
|
||
|
69 4PZ 0.00000 -0.00006 0.00050 0.00017 -0.00002
|
||
|
70 5PX 0.00003 -0.00075 0.00057 0.00021 -0.00006
|
||
|
71 5PY 0.00001 -0.00025 0.00019 0.00007 -0.00002
|
||
|
72 5PZ 0.00000 0.00004 0.00035 0.00001 -0.00005
|
||
|
73 5 H 1S 0.00006 -0.00251 0.03655 0.02000 -0.00704
|
||
|
74 2S 0.00014 -0.00418 0.02356 0.01152 -0.00548
|
||
|
75 3S 0.00005 -0.00179 0.00595 0.00530 -0.00325
|
||
|
76 4PX 0.00000 -0.00025 0.00232 0.00065 -0.00008
|
||
|
77 4PY 0.00000 -0.00008 0.00077 0.00022 -0.00003
|
||
|
78 4PZ 0.00000 -0.00006 0.00050 0.00017 -0.00002
|
||
|
79 5PX 0.00003 -0.00075 0.00057 0.00021 -0.00006
|
||
|
80 5PY 0.00001 -0.00025 0.00019 0.00007 -0.00002
|
||
|
81 5PZ 0.00000 0.00004 0.00035 0.00001 -0.00005
|
||
|
82 6 H 1S 0.00000 0.00000 -0.00006 -0.00019 0.00225
|
||
|
83 2S 0.00000 0.00008 -0.00092 -0.00144 0.00308
|
||
|
84 3S 0.00000 0.00002 -0.00057 0.00010 0.00093
|
||
|
85 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 4PY 0.00000 0.00000 0.00000 0.00001 0.00002
|
||
|
87 4PZ 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
88 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 5PY 0.00000 0.00001 -0.00004 -0.00006 0.00004
|
||
|
90 5PZ 0.00000 0.00002 -0.00046 -0.00047 0.00024
|
||
|
91 7 H 1S 0.00000 0.00000 -0.00006 -0.00019 0.00225
|
||
|
92 2S 0.00000 0.00008 -0.00092 -0.00144 0.00308
|
||
|
93 3S 0.00000 0.00002 -0.00057 0.00010 0.00093
|
||
|
94 4PX 0.00000 0.00000 0.00000 0.00001 0.00002
|
||
|
95 4PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
96 4PZ 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
97 5PX 0.00000 0.00001 -0.00003 -0.00005 0.00003
|
||
|
98 5PY 0.00000 0.00000 -0.00001 -0.00002 0.00001
|
||
|
99 5PZ 0.00000 0.00002 -0.00046 -0.00047 0.00024
|
||
|
100 8 H 1S 0.00000 0.00000 -0.00006 -0.00019 0.00225
|
||
|
101 2S 0.00000 0.00008 -0.00092 -0.00144 0.00308
|
||
|
102 3S 0.00000 0.00002 -0.00057 0.00010 0.00093
|
||
|
103 4PX 0.00000 0.00000 0.00000 0.00001 0.00002
|
||
|
104 4PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
105 4PZ 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
106 5PX 0.00000 0.00001 -0.00003 -0.00005 0.00003
|
||
|
107 5PY 0.00000 0.00000 -0.00001 -0.00002 0.00001
|
||
|
108 5PZ 0.00000 0.00002 -0.00046 -0.00047 0.00024
|
||
|
6 7 8 9 10
|
||
|
6 6PX 2.02754
|
||
|
7 6PY 0.00000 2.02754
|
||
|
8 6PZ 0.00000 0.00000 2.02867
|
||
|
9 7PX -0.01893 0.00000 0.00000 0.22279
|
||
|
10 7PY 0.00000 -0.01893 0.00000 0.00000 0.22279
|
||
|
11 7PZ 0.00000 0.00000 -0.02069 0.00000 0.00000
|
||
|
12 8PX -0.00737 0.00000 0.00000 0.12613 0.00000
|
||
|
13 8PY 0.00000 -0.00737 0.00000 0.00000 0.12613
|
||
|
14 8PZ 0.00000 0.00000 -0.00688 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00110 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00110
|
||
|
17 9PZ 0.00000 0.00000 0.00004 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 2 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.00043 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -0.00090 0.00000 0.00000
|
||
|
32 5S 0.00000 0.00000 0.00035 0.00000 0.00000
|
||
|
33 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
34 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
35 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 7PX -0.00001 0.00000 0.00000 0.00042 0.00000
|
||
|
37 7PY 0.00000 -0.00001 0.00000 0.00000 0.00042
|
||
|
38 7PZ 0.00000 0.00000 -0.00159 0.00000 0.00000
|
||
|
39 8PX 0.00034 0.00000 0.00000 -0.00643 0.00000
|
||
|
40 8PY 0.00000 0.00034 0.00000 0.00000 -0.00643
|
||
|
41 8PZ 0.00000 0.00000 -0.00188 0.00000 0.00000
|
||
|
42 9PX 0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
43 9PY 0.00000 0.00001 0.00000 0.00000 0.00001
|
||
|
44 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D 0 0.00000 0.00000 -0.00091 0.00000 0.00000
|
||
|
46 10D+1 -0.00005 0.00000 0.00000 0.00148 0.00000
|
||
|
47 10D-1 0.00000 -0.00005 0.00000 0.00000 0.00148
|
||
|
48 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D 0 0.00000 0.00000 -0.00009 0.00000 0.00000
|
||
|
51 11D+1 0.00040 0.00000 0.00000 -0.00583 0.00000
|
||
|
52 11D-1 0.00000 0.00040 0.00000 0.00000 -0.00583
|
||
|
53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 3 H 1S 0.00000 -0.00390 -0.00053 0.00000 0.08964
|
||
|
56 2S 0.00000 -0.00210 -0.00060 0.00000 0.02474
|
||
|
57 3S 0.00000 -0.00001 -0.00001 0.00000 -0.00067
|
||
|
58 4PX -0.00001 0.00000 0.00000 0.00045 0.00000
|
||
|
59 4PY 0.00000 -0.00019 -0.00005 0.00000 0.00311
|
||
|
60 4PZ 0.00000 -0.00005 0.00000 0.00000 0.00093
|
||
|
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108 5PZ -0.00008 0.00102 0.00034 -0.00004 0.00001
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53 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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54 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 2S 0.00062 -0.00012 0.00086 0.00000 0.00129
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57 3S -0.00007 0.00000 0.00000 0.00000 -0.00001
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58 4PX 0.00000 0.00000 0.00000 0.00006 0.00000
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60 4PZ 0.00000 0.00000 -0.00011 0.00000 -0.00018
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62 5PY 0.00004 0.00000 -0.00004 0.00000 -0.00005
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63 5PZ -0.00001 0.00001 0.00015 0.00000 0.00072
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64 4 H 1S 0.00026 -0.00008 0.00307 0.00757 0.00252
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65 2S 0.00016 -0.00012 0.00086 0.00097 0.00032
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72 5PZ 0.00000 0.00001 0.00015 0.00054 0.00018
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74 2S 0.00016 -0.00012 0.00086 0.00097 0.00032
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105 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000
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108 5PZ 0.00000 0.00000 -0.00001 -0.00013 -0.00004
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21 22 23 24 25
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26 11D+2 0.00459 0.00000 0.00000 0.00000 0.00000
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27 11D-2 0.00000 0.00459 0.00000 0.00000 0.00000
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28 2 Si 1S 0.00000 0.00000 -0.00003 0.00000 0.00000
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29 2S 0.00000 0.00000 0.00139 0.00000 0.00000
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30 3S 0.00000 0.00000 0.00436 0.00000 0.00000
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|
99 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00008
|
||
|
100 8 H 1S 0.00001 0.00000 0.00016 0.00080 0.00000
|
||
|
101 2S 0.00010 0.00000 0.00012 0.00052 0.00000
|
||
|
102 3S 0.00003 0.00000 -0.00002 0.00001 0.00000
|
||
|
103 4PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
104 4PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
106 5PX 0.00002 0.00000 0.00000 -0.00003 0.00000
|
||
|
107 5PY 0.00002 0.00000 0.00002 -0.00001 0.00000
|
||
|
108 5PZ 0.00000 0.00001 0.00000 0.00000 -0.00008
|
||
|
91 92 93 94 95
|
||
|
91 7 H 1S 0.35838
|
||
|
92 2S 0.07963 0.04118
|
||
|
93 3S -0.00050 -0.00013 0.00113
|
||
|
94 4PX 0.00000 0.00000 0.00000 0.00091
|
||
|
95 4PY 0.00000 0.00000 0.00000 0.00000 0.00033
|
||
|
96 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
97 5PX 0.00000 0.00000 0.00000 -0.00008 0.00000
|
||
|
98 5PY 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
99 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
100 8 H 1S -0.00025 0.00034 0.00169 0.00002 0.00000
|
||
|
101 2S 0.00034 0.00245 0.00142 0.00013 0.00000
|
||
|
102 3S 0.00169 0.00142 0.00043 0.00003 0.00000
|
||
|
103 4PX 0.00002 0.00013 0.00003 0.00000 0.00000
|
||
|
104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
106 5PX 0.00096 0.00064 -0.00001 0.00003 0.00000
|
||
|
107 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
96 97 98 99 100
|
||
|
96 4PZ 0.00027
|
||
|
97 5PX 0.00000 0.00026
|
||
|
98 5PY 0.00000 0.00000 0.00015
|
||
|
99 5PZ -0.00016 0.00000 0.00000 0.00093
|
||
|
100 8 H 1S 0.00000 0.00096 0.00000 0.00000 0.35838
|
||
|
101 2S 0.00000 0.00064 0.00000 0.00000 0.07963
|
||
|
102 3S 0.00000 -0.00001 0.00000 0.00000 -0.00050
|
||
|
103 4PX 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
105 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
106 5PX 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
107 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
108 5PZ 0.00001 0.00000 0.00000 -0.00008 0.00000
|
||
|
101 102 103 104 105
|
||
|
101 2S 0.04118
|
||
|
102 3S -0.00013 0.00113
|
||
|
103 4PX 0.00000 0.00000 0.00091
|
||
|
104 4PY 0.00000 0.00000 0.00000 0.00033
|
||
|
105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00027
|
||
|
106 5PX 0.00000 0.00000 -0.00008 0.00000 0.00000
|
||
|
107 5PY 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
108 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00016
|
||
|
106 107 108
|
||
|
106 5PX 0.00026
|
||
|
107 5PY 0.00000 0.00015
|
||
|
108 5PZ 0.00000 0.00000 0.00093
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Si 1S 2.00009 1.00004 1.00004 0.00000
|
||
|
2 2S 2.00436 1.00218 1.00218 0.00000
|
||
|
3 3S 0.73974 0.36987 0.36987 0.00000
|
||
|
4 4S 0.38600 0.19300 0.19300 0.00000
|
||
|
5 5S -0.08501 -0.04251 -0.04251 0.00000
|
||
|
6 6PX 1.99221 0.99611 0.99611 0.00000
|
||
|
7 6PY 1.99221 0.99611 0.99611 0.00000
|
||
|
8 6PZ 1.99210 0.99605 0.99605 0.00000
|
||
|
9 7PX 0.49482 0.24741 0.24741 0.00000
|
||
|
10 7PY 0.49482 0.24741 0.24741 0.00000
|
||
|
11 7PZ 0.51803 0.25902 0.25902 0.00000
|
||
|
12 8PX 0.45261 0.22631 0.22631 0.00000
|
||
|
13 8PY 0.45261 0.22631 0.22631 0.00000
|
||
|
14 8PZ 0.37586 0.18793 0.18793 0.00000
|
||
|
15 9PX 0.00613 0.00307 0.00307 0.00000
|
||
|
16 9PY 0.00613 0.00307 0.00307 0.00000
|
||
|
17 9PZ -0.00214 -0.00107 -0.00107 0.00000
|
||
|
18 10D 0 0.05676 0.02838 0.02838 0.00000
|
||
|
19 10D+1 0.02788 0.01394 0.01394 0.00000
|
||
|
20 10D-1 0.02788 0.01394 0.01394 0.00000
|
||
|
21 10D+2 0.05146 0.02573 0.02573 0.00000
|
||
|
22 10D-2 0.05146 0.02573 0.02573 0.00000
|
||
|
23 11D 0 0.01289 0.00644 0.00644 0.00000
|
||
|
24 11D+1 -0.02532 -0.01266 -0.01266 0.00000
|
||
|
25 11D-1 -0.02532 -0.01266 -0.01266 0.00000
|
||
|
26 11D+2 0.02924 0.01462 0.01462 0.00000
|
||
|
27 11D-2 0.02924 0.01462 0.01462 0.00000
|
||
|
28 2 Si 1S 2.00009 1.00004 1.00004 0.00000
|
||
|
29 2S 2.00436 1.00218 1.00218 0.00000
|
||
|
30 3S 0.73974 0.36987 0.36987 0.00000
|
||
|
31 4S 0.38600 0.19300 0.19300 0.00000
|
||
|
32 5S -0.08501 -0.04251 -0.04251 0.00000
|
||
|
33 6PX 1.99221 0.99611 0.99611 0.00000
|
||
|
34 6PY 1.99221 0.99611 0.99611 0.00000
|
||
|
35 6PZ 1.99210 0.99605 0.99605 0.00000
|
||
|
36 7PX 0.49482 0.24741 0.24741 0.00000
|
||
|
37 7PY 0.49482 0.24741 0.24741 0.00000
|
||
|
38 7PZ 0.51803 0.25902 0.25902 0.00000
|
||
|
39 8PX 0.45261 0.22631 0.22631 0.00000
|
||
|
40 8PY 0.45261 0.22631 0.22631 0.00000
|
||
|
41 8PZ 0.37586 0.18793 0.18793 0.00000
|
||
|
42 9PX 0.00613 0.00307 0.00307 0.00000
|
||
|
43 9PY 0.00613 0.00307 0.00307 0.00000
|
||
|
44 9PZ -0.00214 -0.00107 -0.00107 0.00000
|
||
|
45 10D 0 0.05676 0.02838 0.02838 0.00000
|
||
|
46 10D+1 0.02788 0.01394 0.01394 0.00000
|
||
|
47 10D-1 0.02788 0.01394 0.01394 0.00000
|
||
|
48 10D+2 0.05146 0.02573 0.02573 0.00000
|
||
|
49 10D-2 0.05146 0.02573 0.02573 0.00000
|
||
|
50 11D 0 0.01289 0.00644 0.00644 0.00000
|
||
|
51 11D+1 -0.02532 -0.01266 -0.01266 0.00000
|
||
|
52 11D-1 -0.02532 -0.01266 -0.01266 0.00000
|
||
|
53 11D+2 0.02924 0.01462 0.01462 0.00000
|
||
|
54 11D-2 0.02924 0.01462 0.01462 0.00000
|
||
|
55 3 H 1S 0.72856 0.36428 0.36428 0.00000
|
||
|
56 2S 0.22826 0.11413 0.11413 0.00000
|
||
|
57 3S 0.01075 0.00537 0.00537 0.00000
|
||
|
58 4PX 0.00071 0.00035 0.00035 0.00000
|
||
|
59 4PY 0.00949 0.00475 0.00475 0.00000
|
||
|
60 4PZ 0.00248 0.00124 0.00124 0.00000
|
||
|
61 5PX 0.00227 0.00113 0.00113 0.00000
|
||
|
62 5PY 0.00313 0.00156 0.00156 0.00000
|
||
|
63 5PZ -0.00457 -0.00229 -0.00229 0.00000
|
||
|
64 4 H 1S 0.72856 0.36428 0.36428 0.00000
|
||
|
65 2S 0.22826 0.11413 0.11413 0.00000
|
||
|
66 3S 0.01075 0.00537 0.00537 0.00000
|
||
|
67 4PX 0.00730 0.00365 0.00365 0.00000
|
||
|
68 4PY 0.00290 0.00145 0.00145 0.00000
|
||
|
69 4PZ 0.00248 0.00124 0.00124 0.00000
|
||
|
70 5PX 0.00291 0.00146 0.00146 0.00000
|
||
|
71 5PY 0.00248 0.00124 0.00124 0.00000
|
||
|
72 5PZ -0.00457 -0.00229 -0.00229 0.00000
|
||
|
73 5 H 1S 0.72856 0.36428 0.36428 0.00000
|
||
|
74 2S 0.22826 0.11413 0.11413 0.00000
|
||
|
75 3S 0.01075 0.00537 0.00537 0.00000
|
||
|
76 4PX 0.00730 0.00365 0.00365 0.00000
|
||
|
77 4PY 0.00290 0.00145 0.00145 0.00000
|
||
|
78 4PZ 0.00248 0.00124 0.00124 0.00000
|
||
|
79 5PX 0.00291 0.00146 0.00146 0.00000
|
||
|
80 5PY 0.00248 0.00124 0.00124 0.00000
|
||
|
81 5PZ -0.00457 -0.00229 -0.00229 0.00000
|
||
|
82 6 H 1S 0.72856 0.36428 0.36428 0.00000
|
||
|
83 2S 0.22826 0.11413 0.11413 0.00000
|
||
|
84 3S 0.01075 0.00537 0.00537 0.00000
|
||
|
85 4PX 0.00071 0.00035 0.00035 0.00000
|
||
|
86 4PY 0.00949 0.00475 0.00475 0.00000
|
||
|
87 4PZ 0.00248 0.00124 0.00124 0.00000
|
||
|
88 5PX 0.00227 0.00113 0.00113 0.00000
|
||
|
89 5PY 0.00313 0.00156 0.00156 0.00000
|
||
|
90 5PZ -0.00457 -0.00229 -0.00229 0.00000
|
||
|
91 7 H 1S 0.72856 0.36428 0.36428 0.00000
|
||
|
92 2S 0.22826 0.11413 0.11413 0.00000
|
||
|
93 3S 0.01075 0.00537 0.00537 0.00000
|
||
|
94 4PX 0.00730 0.00365 0.00365 0.00000
|
||
|
95 4PY 0.00290 0.00145 0.00145 0.00000
|
||
|
96 4PZ 0.00248 0.00124 0.00124 0.00000
|
||
|
97 5PX 0.00291 0.00146 0.00146 0.00000
|
||
|
98 5PY 0.00248 0.00124 0.00124 0.00000
|
||
|
99 5PZ -0.00457 -0.00229 -0.00229 0.00000
|
||
|
100 8 H 1S 0.72856 0.36428 0.36428 0.00000
|
||
|
101 2S 0.22826 0.11413 0.11413 0.00000
|
||
|
102 3S 0.01075 0.00537 0.00537 0.00000
|
||
|
103 4PX 0.00730 0.00365 0.00365 0.00000
|
||
|
104 4PY 0.00290 0.00145 0.00145 0.00000
|
||
|
105 4PZ 0.00248 0.00124 0.00124 0.00000
|
||
|
106 5PX 0.00291 0.00146 0.00146 0.00000
|
||
|
107 5PY 0.00248 0.00124 0.00124 0.00000
|
||
|
108 5PZ -0.00457 -0.00229 -0.00229 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4 5 6
|
||
|
1 Si 12.530165 0.333993 0.409845 0.409845 0.409845 -0.012304
|
||
|
2 Si 0.333993 12.530165 -0.012304 -0.012304 -0.012304 0.409845
|
||
|
3 H 0.409845 -0.012304 0.561050 0.013037 0.013037 -0.000232
|
||
|
4 H 0.409845 -0.012304 0.013037 0.561050 0.013037 -0.001680
|
||
|
5 H 0.409845 -0.012304 0.013037 0.013037 0.561050 -0.001680
|
||
|
6 H -0.012304 0.409845 -0.000232 -0.001680 -0.001680 0.561050
|
||
|
7 H -0.012304 0.409845 -0.001680 -0.001680 -0.000232 0.013037
|
||
|
8 H -0.012304 0.409845 -0.001680 -0.000232 -0.001680 0.013037
|
||
|
7 8
|
||
|
1 Si -0.012304 -0.012304
|
||
|
2 Si 0.409845 0.409845
|
||
|
3 H -0.001680 -0.001680
|
||
|
4 H -0.001680 -0.000232
|
||
|
5 H -0.000232 -0.001680
|
||
|
6 H 0.013037 0.013037
|
||
|
7 H 0.561050 0.013037
|
||
|
8 H 0.013037 0.561050
|
||
|
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 -0.056782 0.000000
|
||
|
2 Si -0.056782 0.000000
|
||
|
3 H 0.018927 0.000000
|
||
|
4 H 0.018927 0.000000
|
||
|
5 H 0.018927 0.000000
|
||
|
6 H 0.018927 0.000000
|
||
|
7 H 0.018927 0.000000
|
||
|
8 H 0.018927 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>= 313.8546
|
||
|
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= -32.0020 YY= -32.0020 ZZ= -32.9737
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.3239 YY= 0.3239 ZZ= -0.6478
|
||
|
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= -85.6299 YYYY= -85.6299 ZZZZ= -361.9535 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -2.4923 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -28.5433 XXZZ= -79.9898 YYZZ= -79.9898
|
||
|
XXYZ= 2.4923 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 9.044373104296D+01 E-N=-1.566785639550D+03 KE= 5.812779407349D+02
|
||
|
Symmetry AG KE= 2.657532651178D+02
|
||
|
Symmetry BG KE= 2.605223395363D+01
|
||
|
Symmetry AU KE= 2.599086499616D+01
|
||
|
Symmetry BU KE= 2.634815766674D+02
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1G)--O -68.781813 92.240482
|
||
|
2 (A2U)--O -68.781813 92.240755
|
||
|
3 (A1G)--O -6.131116 13.238228
|
||
|
4 (A2U)--O -6.131009 13.239327
|
||
|
5 (A1G)--O -4.237129 12.186003
|
||
|
6 (EU)--O -4.236955 12.192005
|
||
|
7 (EU)--O -4.236955 12.192005
|
||
|
8 (EG)--O -4.236875 12.192757
|
||
|
9 (EG)--O -4.236875 12.192757
|
||
|
10 (A2U)--O -4.236481 12.199699
|
||
|
11 (A1G)--O -0.758956 1.099685
|
||
|
12 (A2U)--O -0.680921 1.065575
|
||
|
13 (EU)--O -0.498515 0.803428
|
||
|
14 (EU)--O -0.498515 0.803428
|
||
|
15 (EG)--O -0.471247 0.833360
|
||
|
16 (EG)--O -0.471247 0.833360
|
||
|
17 (A1G)--O -0.404180 1.086117
|
||
|
18 (A1G)--V 0.039214 0.106770
|
||
|
19 (A2U)--V 0.041483 0.101919
|
||
|
20 (EU)--V 0.064640 0.099417
|
||
|
21 (EU)--V 0.064640 0.099417
|
||
|
22 (EG)--V 0.071642 0.089269
|
||
|
23 (EG)--V 0.071642 0.089269
|
||
|
24 (A1G)--V 0.074543 0.110325
|
||
|
25 (EG)--V 0.088999 0.131741
|
||
|
26 (EG)--V 0.088999 0.131741
|
||
|
27 (EU)--V 0.102259 0.221840
|
||
|
28 (EU)--V 0.102259 0.221840
|
||
|
29 (A2U)--V 0.102941 0.142438
|
||
|
30 (A2U)--V 0.140100 0.558588
|
||
|
31 (EU)--V 0.159060 0.471127
|
||
|
32 (EU)--V 0.159060 0.471127
|
||
|
33 (A1G)--V 0.165391 0.460566
|
||
|
34 (EG)--V 0.195444 0.407580
|
||
|
35 (EG)--V 0.195444 0.407580
|
||
|
36 (A2U)--V 0.216773 0.601047
|
||
|
37 (EU)--V 0.238245 0.360599
|
||
|
38 (EU)--V 0.238245 0.360599
|
||
|
39 (A1G)--V 0.246719 0.411557
|
||
|
40 (A2U)--V 0.289429 1.114321
|
||
|
41 (EG)--V 0.320649 0.557958
|
||
|
42 (EG)--V 0.320649 0.557958
|
||
|
43 (A1G)--V 0.345356 0.789891
|
||
|
44 (A2U)--V 0.357395 0.709561
|
||
|
45 (EU)--V 0.370083 0.718626
|
||
|
46 (EU)--V 0.370083 0.718626
|
||
|
47 (EG)--V 0.399534 0.611823
|
||
|
48 (EG)--V 0.399534 0.611823
|
||
|
49 (EG)--V 0.410085 0.549680
|
||
|
50 (EG)--V 0.410085 0.549680
|
||
|
51 (A1U)--V 0.422040 0.485624
|
||
|
52 (EU)--V 0.436241 0.636529
|
||
|
53 (EU)--V 0.436241 0.636529
|
||
|
54 (A1G)--V 0.467307 0.637479
|
||
|
55 (A2G)--V 0.467389 0.533007
|
||
|
56 (EG)--V 0.537463 0.801246
|
||
|
57 (EG)--V 0.537463 0.801246
|
||
|
58 (A2U)--V 0.543933 0.674928
|
||
|
59 (EU)--V 0.546809 0.732433
|
||
|
60 (EU)--V 0.546809 0.732433
|
||
|
61 (EG)--V 0.584741 0.682702
|
||
|
62 (EG)--V 0.584741 0.682702
|
||
|
63 (A2U)--V 0.591319 1.222197
|
||
|
64 (EU)--V 0.606442 0.689554
|
||
|
65 (EU)--V 0.606442 0.689554
|
||
|
66 (EU)--V 0.690755 1.079091
|
||
|
67 (EU)--V 0.690755 1.079091
|
||
|
68 (A1G)--V 0.694091 1.229169
|
||
|
69 (A1G)--V 0.702009 1.082810
|
||
|
70 (A2U)--V 0.717417 1.814279
|
||
|
71 (EG)--V 0.764037 1.677152
|
||
|
72 (EG)--V 0.764037 1.677152
|
||
|
73 (A1G)--V 0.790643 1.762033
|
||
|
74 (A1G)--V 0.809953 1.850877
|
||
|
75 (EU)--V 0.813041 1.432621
|
||
|
76 (EU)--V 0.813041 1.432621
|
||
|
77 (EG)--V 0.909348 1.259331
|
||
|
78 (EG)--V 0.909348 1.259331
|
||
|
79 (A2U)--V 0.964705 1.975837
|
||
|
80 (EG)--V 1.001487 1.946350
|
||
|
81 (EG)--V 1.001487 1.946350
|
||
|
82 (EU)--V 1.007514 2.013530
|
||
|
83 (EU)--V 1.007514 2.013530
|
||
|
84 (A2U)--V 1.192683 2.196532
|
||
|
85 (A2U)--V 1.278849 1.767510
|
||
|
86 (EG)--V 1.384945 2.160447
|
||
|
87 (EG)--V 1.384945 2.160447
|
||
|
88 (A1G)--V 1.398823 2.158805
|
||
|
89 (EU)--V 1.443935 2.222979
|
||
|
90 (EU)--V 1.443935 2.222979
|
||
|
91 (A1U)--V 1.772473 2.110798
|
||
|
92 (A2G)--V 1.806397 2.141490
|
||
|
93 (EG)--V 1.909750 2.261890
|
||
|
94 (EG)--V 1.909750 2.261890
|
||
|
95 (EU)--V 1.910543 2.245395
|
||
|
96 (EU)--V 1.910543 2.245395
|
||
|
97 (A2U)--V 2.008627 2.347271
|
||
|
98 (A1G)--V 2.022425 2.468703
|
||
|
99 (EG)--V 2.125976 2.519202
|
||
|
100 (EG)--V 2.125976 2.519202
|
||
|
101 (EU)--V 2.131025 2.476729
|
||
|
102 (EU)--V 2.131025 2.476729
|
||
|
103 (A1G)--V 2.177232 2.980830
|
||
|
104 (A2U)--V 2.228550 3.075477
|
||
|
105 (EG)--V 2.289776 3.111568
|
||
|
106 (EG)--V 2.289776 3.111568
|
||
|
107 (EU)--V 2.377136 3.337669
|
||
|
108 (EU)--V 2.377136 3.337669
|
||
|
Total kinetic energy from orbitals= 5.812779407349D+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 Thu Apr 4 19:43:03 2019, MaxMem= 13421772800 cpu: 6.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H6Si2\LOOS\04-Apr-201
|
||
|
9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Si\Si,1,2.3542
|
||
|
1744\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,2,1.48548901,1,110.49912
|
||
|
192,3,180.,0\H,2,1.48548901,1,110.49912192,6,120.,0\H,2,1.48548901,1,1
|
||
|
10.49912192,6,-120.,0\\Version=ES64L-G09RevD.01\State=1-A1G\HF=-581.34
|
||
|
07215\MP2=-581.5646769\MP3=-581.608595\PUHF=-581.3407215\PMP2-0=-581.5
|
||
|
646769\MP4SDQ=-581.616422\CCSD=-581.6176833\CCSD(T)=-581.6246791\RMSD=
|
||
|
3.822e-09\PG=D03D [C3(Si1.Si1),3SGD(H2)]\\@
|
||
|
|
||
|
|
||
|
THE SECRET OF SUCCESS IN LIFE IS TO EAT WHAT YOU LIKE, AND LET THE FOOD
|
||
|
FIGHT IT OUT INSIDE YOU. -- FROM A FORTUNE COOKIE
|
||
|
Job cpu time: 0 days 2 hours 58 minutes 34.7 seconds.
|
||
|
File lengths (MBytes): RWF= 166 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Thu Apr 4 19:43:03 2019.
|