1979 lines
120 KiB
Plaintext
1979 lines
120 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=SiH2_1A1.inp
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Output=SiH2_1A1.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7830.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7831.
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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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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) 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=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 17:17:00 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Si
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X 1 1.
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H 1 R 2 A
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H 1 R 2 A 3 180. 0
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Variables:
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R 1.52562
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A 45.67373
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 28 1 1
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AtmWgt= 27.9769284 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 14.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.000000
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2 1 0 1.091384 0.000000 1.066015
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3 1 0 -1.091384 0.000000 1.066015
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 Si 0.000000
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2 H 1.525617 0.000000
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3 H 1.525617 2.182768 0.000000
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Stoichiometry H2Si
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Framework group C2V[C2(Si),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.133252
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2 1 0 0.000000 1.091384 -0.932763
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3 1 0 0.000000 -1.091384 -0.932763
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---------------------------------------------------------------------
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Rotational constants (GHZ): 236.5318253 210.4974699 111.3782728
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Leave Link 202 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: 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: 10 primitive shells out of 67 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 0.251809438826
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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 0.251809438826
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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 0.251809438826
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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 0.251809438826
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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 0.251809438826
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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 0.251809438826
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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 0.251809438826
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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 0.251809438826
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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 0.251809438826
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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 0.251809438826
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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 0.251809438826
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0.8230000000D-01 0.1000000000D+01
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Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.062416893914 -1.762666071784
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.062416893914 -1.762666071784
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.062416893914 -1.762666071784
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.062416893914 -1.762666071784
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.062416893914 -1.762666071784
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0.1410000000D+00 0.1000000000D+01
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Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -2.062416893914 -1.762666071784
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -2.062416893914 -1.762666071784
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -2.062416893914 -1.762666071784
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -2.062416893914 -1.762666071784
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -2.062416893914 -1.762666071784
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0.1410000000D+00 0.1000000000D+01
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There are 22 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 13 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 20 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 8 symmetry adapted basis functions of B1 symmetry.
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There are 13 symmetry adapted basis functions of B2 symmetry.
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45 basis functions, 103 primitive gaussians, 47 cartesian basis functions
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8 alpha electrons 8 beta electrons
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nuclear repulsion energy 9.9545476203 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 45 RedAO= T EigKep= 2.07D-03 NBF= 20 4 8 13
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NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13
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Leave Link 302 at Fri Apr 5 17:17:00 2019, MaxMem= 33554432 cpu: 0.1
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|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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|
DipDrv: MaxL=1.
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|
Leave Link 303 at Fri Apr 5 17:17:01 2019, MaxMem= 33554432 cpu: 0.0
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|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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|
ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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|
Petite list used in FoFCou.
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||
|
Harris En= -289.739741865101
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JPrj=0 DoOrth=F DoCkMO=F.
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|
Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1)
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Virtual (B1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A2)
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(B1) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2)
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(B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1)
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(B2) (B2) (A2) (B1) (A1) (B2) (A1)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Fri Apr 5 17:17:01 2019, MaxMem= 33554432 cpu: 0.2
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|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
|
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1418816.
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IVT= 25933 IEndB= 25933 NGot= 33554432 MDV= 33239635
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LenX= 33239635 LenY= 33236985
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -290.003243646827
|
||
|
DIIS: error= 2.41D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -290.003243646827 IErMin= 1 ErrMin= 2.41D-02
|
||
|
ErrMax= 2.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-02 BMatP= 2.64D-02
|
||
|
IDIUse=3 WtCom= 7.59D-01 WtEn= 2.41D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.357 Goal= None Shift= 0.000
|
||
|
GapD= 0.357 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=5.50D-03 MaxDP=5.30D-02 OVMax= 4.10D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -290.010717437132 Delta-E= -0.007473790305 Rises=F Damp=T
|
||
|
DIIS: error= 1.21D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -290.010717437132 IErMin= 2 ErrMin= 1.21D-02
|
||
|
ErrMax= 1.21D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-03 BMatP= 2.64D-02
|
||
|
IDIUse=3 WtCom= 8.79D-01 WtEn= 1.21D-01
|
||
|
Coeff-Com: -0.106D+01 0.206D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.933D+00 0.193D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=3.63D-03 MaxDP=4.22D-02 DE=-7.47D-03 OVMax= 7.01D-03
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -290.019094529818 Delta-E= -0.008377092686 Rises=F Damp=F
|
||
|
DIIS: error= 6.40D-04 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -290.019094529818 IErMin= 3 ErrMin= 6.40D-04
|
||
|
ErrMax= 6.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-05 BMatP= 7.11D-03
|
||
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.40D-03
|
||
|
Coeff-Com: 0.266D+00-0.539D+00 0.127D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.264D+00-0.535D+00 0.127D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=4.83D-04 MaxDP=1.06D-02 DE=-8.38D-03 OVMax= 3.60D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -290.019132368162 Delta-E= -0.000037838343 Rises=F Damp=F
|
||
|
DIIS: error= 1.55D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -290.019132368162 IErMin= 4 ErrMin= 1.55D-04
|
||
|
ErrMax= 1.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.69D-07 BMatP= 1.27D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.55D-03
|
||
|
Coeff-Com: -0.244D-01 0.525D-01-0.260D+00 0.123D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.244D-01 0.524D-01-0.259D+00 0.123D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=7.52D-05 MaxDP=1.61D-03 DE=-3.78D-05 OVMax= 9.12D-04
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -290.019134061623 Delta-E= -0.000001693461 Rises=F Damp=F
|
||
|
DIIS: error= 3.15D-05 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -290.019134061623 IErMin= 5 ErrMin= 3.15D-05
|
||
|
ErrMax= 3.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-08 BMatP= 3.69D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.388D-02 0.680D-02 0.171D-01-0.310D+00 0.129D+01
|
||
|
Coeff: -0.388D-02 0.680D-02 0.171D-01-0.310D+00 0.129D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=1.01D-05 MaxDP=9.02D-05 DE=-1.69D-06 OVMax= 2.40D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -290.019134146065 Delta-E= -0.000000084442 Rises=F Damp=F
|
||
|
DIIS: error= 3.81D-06 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -290.019134146065 IErMin= 6 ErrMin= 3.81D-06
|
||
|
ErrMax= 3.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-10 BMatP= 1.66D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.126D-02-0.239D-02 0.217D-02 0.431D-01-0.338D+00 0.129D+01
|
||
|
Coeff: 0.126D-02-0.239D-02 0.217D-02 0.431D-01-0.338D+00 0.129D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=3.10D-06 MaxDP=3.43D-05 DE=-8.44D-08 OVMax= 3.76D-05
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -290.019134148101 Delta-E= -0.000000002035 Rises=F Damp=F
|
||
|
DIIS: error= 2.77D-07 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -290.019134148101 IErMin= 7 ErrMin= 2.77D-07
|
||
|
ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-12 BMatP= 4.50D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.145D-03 0.284D-03-0.699D-03-0.980D-03 0.290D-01-0.194D+00
|
||
|
Coeff-Com: 0.117D+01
|
||
|
Coeff: -0.145D-03 0.284D-03-0.699D-03-0.980D-03 0.290D-01-0.194D+00
|
||
|
Coeff: 0.117D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=2.77D-07 MaxDP=3.42D-06 DE=-2.04D-09 OVMax= 2.66D-06
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -290.019134148112 Delta-E= -0.000000000011 Rises=F Damp=F
|
||
|
DIIS: error= 2.18D-08 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -290.019134148112 IErMin= 8 ErrMin= 2.18D-08
|
||
|
ErrMax= 2.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-14 BMatP= 3.37D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.154D-04-0.300D-04 0.875D-04 0.112D-03-0.439D-02 0.321D-01
|
||
|
Coeff-Com: -0.235D+00 0.121D+01
|
||
|
Coeff: 0.154D-04-0.300D-04 0.875D-04 0.112D-03-0.439D-02 0.321D-01
|
||
|
Coeff: -0.235D+00 0.121D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=3.09D-08 MaxDP=5.66D-07 DE=-1.15D-11 OVMax= 2.25D-07
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -290.019134148113 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 3.84D-09 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -290.019134148113 IErMin= 9 ErrMin= 3.84D-09
|
||
|
ErrMax= 3.84D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-16 BMatP= 2.65D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.822D-06 0.160D-05-0.767D-05-0.224D-05 0.432D-03-0.343D-02
|
||
|
Coeff-Com: 0.287D-01-0.233D+00 0.121D+01
|
||
|
Coeff: -0.822D-06 0.160D-05-0.767D-05-0.224D-05 0.432D-03-0.343D-02
|
||
|
Coeff: 0.287D-01-0.233D+00 0.121D+01
|
||
|
Gap= 0.335 Goal= None Shift= 0.000
|
||
|
RMSDP=2.82D-09 MaxDP=2.71D-08 DE=-3.41D-13 OVMax= 3.35D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -290.019134148 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.28D-08 -V/T= 2.0003
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 2.899409017575D+02 PE=-7.114953505645D+02 EE= 1.215807670386D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Fri Apr 5 17:17:01 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 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 4.32D-06
|
||
|
Largest core mixing into a valence orbital is 3.42D-06
|
||
|
Largest valence mixing into a core orbital is 4.32D-06
|
||
|
Largest core mixing into a valence orbital is 3.42D-06
|
||
|
Range of M.O.s used for correlation: 2 45
|
||
|
NBasis= 45 NAE= 8 NBE= 8 NFC= 1 NFV= 0
|
||
|
NROrb= 44 NOA= 7 NOB= 7 NVA= 37 NVB= 37
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.10447118D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.10447118D+02
|
||
|
|
||
|
Singles contribution to E2= -0.4009490109D-16
|
||
|
Leave Link 801 at Fri Apr 5 17:17:02 2019, MaxMem= 33554432 cpu: 0.3
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 7 LenV= 33334509
|
||
|
LASXX= 68533 LTotXX= 68533 LenRXX= 145168
|
||
|
LTotAB= 76635 MaxLAS= 258720 LenRXY= 0
|
||
|
NonZer= 213701 LenScr= 720896 LnRSAI= 258720
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1845680
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 7.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 7 LenV= 33334509
|
||
|
LASXX= 68533 LTotXX= 68533 LenRXX= 122289
|
||
|
LTotAB= 53756 MaxLAS= 258720 LenRXY= 0
|
||
|
NonZer= 190822 LenScr= 720896 LnRSAI= 258720
|
||
|
LnScr1= 720896 LExtra= 0 Total= 1822801
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 7.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.3089584045D-02 E2= -0.6173546647D-02
|
||
|
alpha-beta T2 = 0.4545661821D-01 E2= -0.8807628996D-01
|
||
|
beta-beta T2 = 0.3089584045D-02 E2= -0.6173546647D-02
|
||
|
ANorm= 0.1025492948D+01
|
||
|
E2 = -0.1004233833D+00 EUMP2 = -0.29011955753137D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.29001913415D+03 E(PMP2)= -0.29011955753D+03
|
||
|
Leave Link 804 at Fri Apr 5 17:17:02 2019, MaxMem= 33554432 cpu: 0.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839.
|
||
|
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= 1035 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)= 0.24078350D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 2.4767968D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.0982069004
|
||
|
E3= -0.21811842D-01 EROMP3= -0.29014136937D+03
|
||
|
E4(SDQ)= -0.50507453D-02 ROMP4(SDQ)= -0.29014642012D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.98156875E-01 E(Corr)= -290.11729102
|
||
|
NORM(A)= 0.10240986D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.2058526D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1014790040
|
||
|
DE(Corr)= -0.11950387 E(CORR)= -290.13863802 Delta=-2.13D-02
|
||
|
NORM(A)= 0.10260194D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.9756555D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1147910700
|
||
|
DE(Corr)= -0.12042845 E(CORR)= -290.13956260 Delta=-9.25D-04
|
||
|
NORM(A)= 0.10357667D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.0519303D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1235318051
|
||
|
DE(Corr)= -0.12446977 E(CORR)= -290.14360391 Delta=-4.04D-03
|
||
|
NORM(A)= 0.10445315D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 4.0230323D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1289256917
|
||
|
DE(Corr)= -0.12734959 E(CORR)= -290.14648374 Delta=-2.88D-03
|
||
|
NORM(A)= 0.10505706D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 2.7521192D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1290161364
|
||
|
DE(Corr)= -0.12900536 E(CORR)= -290.14813951 Delta=-1.66D-03
|
||
|
NORM(A)= 0.10507204D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.0843821D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.1290385508
|
||
|
DE(Corr)= -0.12903374 E(CORR)= -290.14816789 Delta=-2.84D-05
|
||
|
NORM(A)= 0.10507774D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 4.1983831D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1290499881
|
||
|
DE(Corr)= -0.12904204 E(CORR)= -290.14817619 Delta=-8.30D-06
|
||
|
NORM(A)= 0.10508015D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.2437107D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1290455008
|
||
|
DE(Corr)= -0.12904671 E(CORR)= -290.14818086 Delta=-4.67D-06
|
||
|
NORM(A)= 0.10507974D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 4.1286059D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1290454066
|
||
|
DE(Corr)= -0.12904546 E(CORR)= -290.14817961 Delta= 1.24D-06
|
||
|
NORM(A)= 0.10507974D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 1.5031969D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1290452624
|
||
|
DE(Corr)= -0.12904533 E(CORR)= -290.14817948 Delta= 1.35D-07
|
||
|
NORM(A)= 0.10507975D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
||
|
NAB= 49 NAA= 21 NBB= 21.
|
||
|
Norm of the A-vectors is 5.7437999D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1290453501
|
||
|
DE(Corr)= -0.12904531 E(CORR)= -290.14817946 Delta= 1.84D-08
|
||
|
NORM(A)= 0.10507977D+01
|
||
|
CI/CC converged in 12 iterations to DelEn= 1.84D-08 Conv= 1.00D-07 ErrA1= 5.74D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 8.30D-02
|
||
|
Time for triples= 19.63 seconds.
|
||
|
T4(CCSD)= -0.30399717D-02
|
||
|
T5(CCSD)= 0.54434965D-04
|
||
|
CCSD(T)= -0.29015116500D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 17:18:27 2019, MaxMem= 33554432 cpu: 24.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1)
|
||
|
Virtual (B1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1)
|
||
|
(A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2)
|
||
|
(B1) (A1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1)
|
||
|
(B2) (B2) (A2) (B1) (A1) (B2) (A1)
|
||
|
The electronic state is 1-A1.
|
||
|
Alpha occ. eigenvalues -- -68.80971 -6.15298 -4.25667 -4.25436 -4.25331
|
||
|
Alpha occ. eigenvalues -- -0.67556 -0.45494 -0.33893
|
||
|
Alpha virt. eigenvalues -- -0.00357 0.04327 0.06214 0.07245 0.09055
|
||
|
Alpha virt. eigenvalues -- 0.09305 0.14612 0.18095 0.20434 0.21451
|
||
|
Alpha virt. eigenvalues -- 0.21521 0.21707 0.35415 0.35879 0.37014
|
||
|
Alpha virt. eigenvalues -- 0.38984 0.45209 0.46291 0.46907 0.50235
|
||
|
Alpha virt. eigenvalues -- 0.55558 0.62964 0.64880 0.70474 0.70862
|
||
|
Alpha virt. eigenvalues -- 0.71372 0.74870 0.91660 0.97935 1.12555
|
||
|
Alpha virt. eigenvalues -- 1.29404 1.82814 1.90221 1.95093 2.01934
|
||
|
Alpha virt. eigenvalues -- 2.19956 2.23718
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (B1)--O (B2)--O (A1)--O
|
||
|
Eigenvalues -- -68.80971 -6.15298 -4.25667 -4.25436 -4.25331
|
||
|
1 1 Si 1S 1.00085 -0.26469 0.00000 0.00000 -0.00185
|
||
|
2 2S -0.00311 1.03340 0.00000 0.00000 0.00719
|
||
|
3 3S 0.00077 0.03504 0.00000 0.00000 -0.00154
|
||
|
4 4S -0.00094 -0.02305 0.00000 0.00000 -0.01068
|
||
|
5 5S 0.00070 0.01971 0.00000 0.00000 -0.00017
|
||
|
6 6PX 0.00000 0.00000 0.99380 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.99440 0.00000
|
||
|
8 6PZ -0.00006 -0.00626 0.00000 0.00000 0.99474
|
||
|
9 7PX 0.00000 0.00000 0.02179 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.02009 0.00000
|
||
|
11 7PZ -0.00002 -0.00187 0.00000 0.00000 0.01854
|
||
|
12 8PX 0.00000 0.00000 -0.00497 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00212 0.00000
|
||
|
14 8PZ 0.00014 0.00205 0.00000 0.00000 0.00264
|
||
|
15 9PX 0.00000 0.00000 0.00149 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00115 0.00000
|
||
|
17 9PZ -0.00015 -0.00401 0.00000 0.00000 0.00025
|
||
|
18 10D 0 0.00000 -0.00003 0.00000 0.00000 -0.00072
|
||
|
19 10D+1 0.00000 0.00000 -0.00042 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.00150 0.00000
|
||
|
21 10D+2 -0.00001 -0.00020 0.00000 0.00000 0.00043
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00003 -0.00047 0.00000 0.00000 -0.00037
|
||
|
24 11D+1 0.00000 0.00000 0.00037 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.00132 0.00000
|
||
|
26 11D+2 0.00002 -0.00001 0.00000 0.00000 0.00076
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S -0.00005 -0.00039 0.00000 0.00081 -0.00093
|
||
|
29 2S 0.00017 0.00180 0.00000 -0.00659 0.00648
|
||
|
30 3S -0.00025 -0.00716 0.00000 -0.00172 0.00029
|
||
|
31 4PX 0.00000 0.00000 -0.00018 0.00000 0.00000
|
||
|
32 4PY 0.00004 0.00034 0.00000 -0.00032 0.00037
|
||
|
33 4PZ -0.00003 -0.00023 0.00000 0.00031 -0.00047
|
||
|
34 5PX 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
35 5PY -0.00003 0.00030 0.00000 0.00238 -0.00218
|
||
|
36 5PZ 0.00000 -0.00092 0.00000 -0.00231 0.00187
|
||
|
37 3 H 1S -0.00005 -0.00039 0.00000 -0.00081 -0.00093
|
||
|
38 2S 0.00017 0.00180 0.00000 0.00659 0.00648
|
||
|
39 3S -0.00025 -0.00716 0.00000 0.00172 0.00029
|
||
|
40 4PX 0.00000 0.00000 -0.00018 0.00000 0.00000
|
||
|
41 4PY -0.00004 -0.00034 0.00000 -0.00032 -0.00037
|
||
|
42 4PZ -0.00003 -0.00023 0.00000 -0.00031 -0.00047
|
||
|
43 5PX 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
44 5PY 0.00003 -0.00030 0.00000 0.00238 0.00218
|
||
|
45 5PZ 0.00000 -0.00092 0.00000 0.00231 0.00187
|
||
|
6 7 8 9 10
|
||
|
(A1)--O (B2)--O (A1)--O (B1)--V (A1)--V
|
||
|
Eigenvalues -- -0.67556 -0.45494 -0.33893 -0.00357 0.04327
|
||
|
1 1 Si 1S 0.05474 0.00000 0.03340 0.00000 0.01455
|
||
|
2 2S -0.22110 0.00000 -0.13554 0.00000 -0.04537
|
||
|
3 3S 0.41482 0.00000 0.27719 0.00000 0.15402
|
||
|
4 4S 0.30532 0.00000 0.43528 0.00000 0.34790
|
||
|
5 5S -0.03743 0.00000 0.03785 0.00000 4.05135
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.14951 0.00000
|
||
|
7 6PY 0.00000 -0.15317 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.05504 0.00000 -0.16959 0.00000 0.01180
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.32013 0.00000
|
||
|
10 7PY 0.00000 0.33264 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.10195 0.00000 0.38755 0.00000 -0.04085
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.45154 0.00000
|
||
|
13 8PY 0.00000 0.20582 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.02898 0.00000 0.33063 0.00000 -0.36454
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.46091 0.00000
|
||
|
16 9PY 0.00000 -0.01304 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.01103 0.00000 0.02236 0.00000 -1.55901
|
||
|
18 10D 0 0.01355 0.00000 -0.02823 0.00000 -0.00513
|
||
|
19 10D+1 0.00000 0.00000 0.00000 -0.00724 0.00000
|
||
|
20 10D-1 0.00000 -0.10744 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.02353 0.00000 0.03716 0.00000 0.01068
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00782 0.00000 -0.01484 0.00000 0.11320
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.02070 0.00000
|
||
|
25 11D-1 0.00000 -0.02561 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.00140 0.00000 0.01000 0.00000 -0.12380
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S 0.22629 0.30895 -0.17103 0.00000 0.00368
|
||
|
29 2S 0.08190 0.17847 -0.14775 0.00000 -0.29460
|
||
|
30 3S 0.01645 0.02138 -0.00842 0.00000 -2.60475
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.01041 0.00000
|
||
|
32 4PY -0.01401 -0.00790 0.00617 0.00000 -0.00780
|
||
|
33 4PZ 0.01359 0.01303 0.00072 0.00000 0.00571
|
||
|
34 5PX 0.00000 0.00000 0.00000 -0.00576 0.00000
|
||
|
35 5PY 0.00135 -0.00192 0.00224 0.00000 0.08863
|
||
|
36 5PZ 0.00384 -0.00141 -0.01070 0.00000 -0.04910
|
||
|
37 3 H 1S 0.22629 -0.30895 -0.17103 0.00000 0.00368
|
||
|
38 2S 0.08190 -0.17847 -0.14775 0.00000 -0.29460
|
||
|
39 3S 0.01645 -0.02138 -0.00842 0.00000 -2.60475
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.01041 0.00000
|
||
|
41 4PY 0.01401 -0.00790 -0.00617 0.00000 0.00780
|
||
|
42 4PZ 0.01359 -0.01303 0.00072 0.00000 0.00571
|
||
|
43 5PX 0.00000 0.00000 0.00000 -0.00576 0.00000
|
||
|
44 5PY -0.00135 -0.00192 -0.00224 0.00000 -0.08863
|
||
|
45 5PZ 0.00384 0.00141 -0.01070 0.00000 -0.04910
|
||
|
11 12 13 14 15
|
||
|
(B2)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 0.06214 0.07245 0.09055 0.09305 0.14612
|
||
|
1 1 Si 1S 0.00000 -0.00327 0.00000 0.00000 -0.01288
|
||
|
2 2S 0.00000 -0.01676 0.00000 0.00000 0.14178
|
||
|
3 3S 0.00000 -0.09088 0.00000 0.00000 0.07994
|
||
|
4 4S 0.00000 1.30806 0.00000 0.00000 -1.90217
|
||
|
5 5S 0.00000 -1.02827 0.00000 0.00000 8.45265
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.11755 0.00000
|
||
|
7 6PY -0.00212 0.00000 0.05612 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.04208 0.00000 0.00000 0.02072
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.20793 0.00000
|
||
|
10 7PY 0.00508 0.00000 -0.15709 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.11720 0.00000 0.00000 -0.02150
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.85724 0.00000
|
||
|
13 8PY -0.26093 0.00000 -1.09193 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.97263 0.00000 0.00000 -0.55418
|
||
|
15 9PX 0.00000 0.00000 0.00000 1.16752 0.00000
|
||
|
16 9PY 2.12207 0.00000 -2.04695 0.00000 0.00000
|
||
|
17 9PZ 0.00000 1.50332 0.00000 0.00000 -1.90523
|
||
|
18 10D 0 0.00000 0.03358 0.00000 0.00000 0.00525
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.01063 0.00000
|
||
|
20 10D-1 0.08636 0.00000 0.02865 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.05131 0.00000 0.00000 0.01654
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.07034 0.00000 0.00000 0.00938
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00377 0.00000
|
||
|
25 11D-1 -0.02187 0.00000 0.34724 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.10961 0.00000 0.00000 0.11127
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S -0.06667 0.04747 -0.00661 0.00000 0.00139
|
||
|
29 2S 0.00862 -0.50737 0.63650 0.00000 -0.30569
|
||
|
30 3S -1.70941 0.34859 4.47116 0.00000 -3.52869
|
||
|
31 4PX 0.00000 0.00000 0.00000 -0.00304 0.00000
|
||
|
32 4PY 0.00327 -0.00461 0.00642 0.00000 0.00275
|
||
|
33 4PZ 0.00184 0.00749 -0.00861 0.00000 -0.00584
|
||
|
34 5PX 0.00000 0.00000 0.00000 -0.00412 0.00000
|
||
|
35 5PY -0.06432 0.19497 -0.18351 0.00000 0.03142
|
||
|
36 5PZ 0.06155 -0.17039 0.20374 0.00000 0.03030
|
||
|
37 3 H 1S 0.06667 0.04747 0.00661 0.00000 0.00139
|
||
|
38 2S -0.00862 -0.50737 -0.63650 0.00000 -0.30569
|
||
|
39 3S 1.70941 0.34859 -4.47116 0.00000 -3.52869
|
||
|
40 4PX 0.00000 0.00000 0.00000 -0.00304 0.00000
|
||
|
41 4PY 0.00327 0.00461 0.00642 0.00000 -0.00275
|
||
|
42 4PZ -0.00184 0.00749 0.00861 0.00000 -0.00584
|
||
|
43 5PX 0.00000 0.00000 0.00000 -0.00412 0.00000
|
||
|
44 5PY -0.06432 -0.19497 -0.18351 0.00000 -0.03142
|
||
|
45 5PZ -0.06155 -0.17039 -0.20374 0.00000 0.03030
|
||
|
16 17 18 19 20
|
||
|
(B2)--V (A1)--V (A1)--V (A2)--V (B1)--V
|
||
|
Eigenvalues -- 0.18095 0.20434 0.21451 0.21521 0.21707
|
||
|
1 1 Si 1S 0.00000 -0.02009 -0.00677 0.00000 0.00000
|
||
|
2 2S 0.00000 0.10525 0.00283 0.00000 0.00000
|
||
|
3 3S 0.00000 -0.12586 -0.10841 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.39792 0.95597 0.00000 0.00000
|
||
|
5 5S 0.00000 4.07661 1.69143 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.00992
|
||
|
7 6PY -0.10509 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.06237 -0.02638 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.03251
|
||
|
10 7PY 0.20543 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.11444 0.04545 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.10258
|
||
|
13 8PY 0.43453 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.01843 -0.87296 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00420
|
||
|
16 9PY -2.03957 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -1.18285 -0.39767 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.01302 0.07728 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.04227
|
||
|
20 10D-1 0.10244 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.07224 -0.01156 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.03833 0.00000
|
||
|
23 11D 0 0.00000 0.09665 1.21798 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.04763
|
||
|
25 11D-1 0.70980 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.82530 0.07926 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 1.01633 0.00000
|
||
|
28 2 H 1S -0.16400 0.11183 0.03165 0.00000 0.00000
|
||
|
29 2S -0.03819 -0.16283 -0.82317 0.00000 0.00000
|
||
|
30 3S 2.95716 -1.91912 -0.74920 0.00000 0.00000
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.01269 -0.01283
|
||
|
32 4PY 0.01029 0.00370 -0.01035 0.00000 0.00000
|
||
|
33 4PZ -0.00354 0.00887 -0.01466 0.00000 0.00000
|
||
|
34 5PX 0.00000 0.00000 0.00000 -0.04788 0.08903
|
||
|
35 5PY -0.06634 0.16062 0.29102 0.00000 0.00000
|
||
|
36 5PZ 0.14083 -0.13921 -0.03378 0.00000 0.00000
|
||
|
37 3 H 1S 0.16400 0.11183 0.03165 0.00000 0.00000
|
||
|
38 2S 0.03819 -0.16283 -0.82317 0.00000 0.00000
|
||
|
39 3S -2.95716 -1.91912 -0.74920 0.00000 0.00000
|
||
|
40 4PX 0.00000 0.00000 0.00000 -0.01269 -0.01283
|
||
|
41 4PY 0.01029 -0.00370 0.01035 0.00000 0.00000
|
||
|
42 4PZ 0.00354 0.00887 -0.01466 0.00000 0.00000
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.04788 0.08903
|
||
|
44 5PY -0.06634 -0.16062 -0.29102 0.00000 0.00000
|
||
|
45 5PZ -0.14083 -0.13921 -0.03378 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(A1)--V (B2)--V (A1)--V (B2)--V (A2)--V
|
||
|
Eigenvalues -- 0.35415 0.35879 0.37014 0.38984 0.45209
|
||
|
1 1 Si 1S 0.01716 0.00000 -0.00560 0.00000 0.00000
|
||
|
2 2S -0.13076 0.00000 -0.18732 0.00000 0.00000
|
||
|
3 3S 0.03748 0.00000 -0.47471 0.00000 0.00000
|
||
|
4 4S 2.03686 0.00000 9.02109 0.00000 0.00000
|
||
|
5 5S 4.54762 0.00000 0.46480 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00819 0.00000 0.13695 0.00000
|
||
|
8 6PZ 0.07694 0.00000 -0.09865 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.00780 0.00000 -0.32239 0.00000
|
||
|
11 7PZ -0.18419 0.00000 0.18980 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 5.37368 0.00000 1.73872 0.00000
|
||
|
14 8PZ -2.55657 0.00000 -5.62374 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.89460 0.00000 -0.10474 0.00000
|
||
|
17 9PZ -0.98388 0.00000 0.57975 0.00000 0.00000
|
||
|
18 10D 0 0.01263 0.00000 0.02649 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.09674 0.00000 -0.11249 0.00000
|
||
|
21 10D+2 0.02451 0.00000 -0.05307 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.09644
|
||
|
23 11D 0 0.56249 0.00000 0.74844 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -3.24333 0.00000 0.26886 0.00000
|
||
|
26 11D+2 -1.39248 0.00000 -0.89635 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -1.16017
|
||
|
28 2 H 1S -0.06558 -0.06645 -0.09454 -0.03569 0.00000
|
||
|
29 2S -2.97063 -5.28809 -5.07811 -0.88100 0.00000
|
||
|
30 3S -1.51096 -2.11985 -0.36936 -0.99752 0.00000
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 -0.02762
|
||
|
32 4PY 0.00650 0.01163 -0.00161 -0.00518 0.00000
|
||
|
33 4PZ -0.00755 -0.00786 0.00287 -0.00062 0.00000
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 1.28288
|
||
|
35 5PY -0.06306 0.64953 1.45615 0.83615 0.00000
|
||
|
36 5PZ -0.03803 -0.74552 -1.06873 -0.95427 0.00000
|
||
|
37 3 H 1S -0.06558 0.06645 -0.09454 0.03569 0.00000
|
||
|
38 2S -2.97063 5.28809 -5.07811 0.88100 0.00000
|
||
|
39 3S -1.51096 2.11985 -0.36936 0.99752 0.00000
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.02762
|
||
|
41 4PY -0.00650 0.01163 0.00161 -0.00518 0.00000
|
||
|
42 4PZ -0.00755 0.00786 0.00287 0.00062 0.00000
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 -1.28288
|
||
|
44 5PY 0.06306 0.64953 -1.45615 0.83615 0.00000
|
||
|
45 5PZ -0.03803 0.74552 -1.06873 0.95427 0.00000
|
||
|
26 27 28 29 30
|
||
|
(A1)--V (B1)--V (B2)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 0.46291 0.46907 0.50235 0.55558 0.62964
|
||
|
1 1 Si 1S -0.00870 0.00000 0.00000 0.00000 -0.03763
|
||
|
2 2S 0.06266 0.00000 0.00000 0.00000 -0.14759
|
||
|
3 3S -0.03220 0.00000 0.00000 0.00000 -0.99778
|
||
|
4 4S -1.74004 0.00000 0.00000 0.00000 2.42399
|
||
|
5 5S -2.49896 0.00000 0.00000 0.00000 -1.93768
|
||
|
6 6PX 0.00000 0.02859 0.00000 -0.31098 0.00000
|
||
|
7 6PY 0.00000 0.00000 -0.03497 0.00000 0.00000
|
||
|
8 6PZ -0.01581 0.00000 0.00000 0.00000 0.18817
|
||
|
9 7PX 0.00000 -0.16300 0.00000 1.37863 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.09014 0.00000 0.00000
|
||
|
11 7PZ 0.01895 0.00000 0.00000 0.00000 -0.86527
|
||
|
12 8PX 0.00000 1.98949 0.00000 -1.24231 0.00000
|
||
|
13 8PY 0.00000 0.00000 2.99477 0.00000 0.00000
|
||
|
14 8PZ 3.19045 0.00000 0.00000 0.00000 0.43477
|
||
|
15 9PX 0.00000 -0.12277 0.00000 0.52255 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.25966 0.00000 0.00000
|
||
|
17 9PZ 0.46107 0.00000 0.00000 0.00000 0.14808
|
||
|
18 10D 0 0.09996 0.00000 0.00000 0.00000 -0.32989
|
||
|
19 10D+1 0.00000 0.11068 0.00000 -0.01430 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.00044 0.00000 0.00000
|
||
|
21 10D+2 0.10937 0.00000 0.00000 0.00000 0.66382
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -2.05857 0.00000 0.00000 0.00000 0.33323
|
||
|
24 11D+1 0.00000 -1.31275 0.00000 -0.13672 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -1.21360 0.00000 0.00000
|
||
|
26 11D+2 -0.34736 0.00000 0.00000 0.00000 -0.31735
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S -0.02994 0.00000 -0.00394 0.00000 -0.18726
|
||
|
29 2S 2.08154 0.00000 -2.02389 0.00000 -0.12150
|
||
|
30 3S 0.82384 0.00000 -0.41253 0.00000 0.53605
|
||
|
31 4PX 0.00000 0.02953 0.00000 0.02224 0.00000
|
||
|
32 4PY 0.01133 0.00000 0.03171 0.00000 -0.03330
|
||
|
33 4PZ 0.02167 0.00000 0.02256 0.00000 0.01168
|
||
|
34 5PX 0.00000 -1.50469 0.00000 -0.16545 0.00000
|
||
|
35 5PY -1.21116 0.00000 -0.95876 0.00000 0.25739
|
||
|
36 5PZ -1.04557 0.00000 -1.12146 0.00000 -0.06910
|
||
|
37 3 H 1S -0.02994 0.00000 0.00394 0.00000 -0.18726
|
||
|
38 2S 2.08154 0.00000 2.02389 0.00000 -0.12150
|
||
|
39 3S 0.82384 0.00000 0.41253 0.00000 0.53605
|
||
|
40 4PX 0.00000 0.02953 0.00000 0.02224 0.00000
|
||
|
41 4PY -0.01133 0.00000 0.03171 0.00000 0.03330
|
||
|
42 4PZ 0.02167 0.00000 -0.02256 0.00000 0.01168
|
||
|
43 5PX 0.00000 -1.50469 0.00000 -0.16545 0.00000
|
||
|
44 5PY 1.21116 0.00000 -0.95876 0.00000 -0.25739
|
||
|
45 5PZ -1.04557 0.00000 1.12146 0.00000 -0.06910
|
||
|
31 32 33 34 35
|
||
|
(B2)--V (A2)--V (A1)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 0.64880 0.70474 0.70862 0.71372 0.74870
|
||
|
1 1 Si 1S 0.00000 0.00000 0.08609 0.00000 -0.04986
|
||
|
2 2S 0.00000 0.00000 0.35097 0.00000 -0.24628
|
||
|
3 3S 0.00000 0.00000 2.29741 0.00000 -1.41844
|
||
|
4 4S 0.00000 0.00000 -4.27683 0.00000 3.24022
|
||
|
5 5S 0.00000 0.00000 4.27996 0.00000 -1.55260
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.01056 0.00000
|
||
|
7 6PY 0.21291 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.04981 0.00000 -0.04434
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.05089 0.00000
|
||
|
10 7PY -1.02299 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.27081 0.00000 0.25657
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.54333 0.00000
|
||
|
13 8PY 1.94701 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.71587 0.00000 -1.90104
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.02381 0.00000
|
||
|
16 9PY -0.96043 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.93944 0.00000 0.39297
|
||
|
18 10D 0 0.00000 0.00000 0.37291 0.00000 1.03423
|
||
|
19 10D+1 0.00000 0.00000 0.00000 1.20242 0.00000
|
||
|
20 10D-1 -0.75768 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.56104 0.00000 0.32758
|
||
|
22 10D-2 0.00000 1.19781 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.21123 0.00000 0.36100
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.33977 0.00000
|
||
|
25 11D-1 -0.13861 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.08339 0.00000 -0.13778
|
||
|
27 11D-2 0.00000 -0.41923 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S 0.18287 0.00000 -0.07127 0.00000 0.02558
|
||
|
29 2S -1.25690 0.00000 0.86477 0.00000 -1.29300
|
||
|
30 3S 1.39055 0.00000 -1.69584 0.00000 0.66782
|
||
|
31 4PX 0.00000 0.03032 0.00000 -0.02923 0.00000
|
||
|
32 4PY 0.04287 0.00000 -0.05262 0.00000 0.00047
|
||
|
33 4PZ -0.05774 0.00000 0.01928 0.00000 -0.05085
|
||
|
34 5PX 0.00000 -0.31976 0.00000 0.42753 0.00000
|
||
|
35 5PY -0.39334 0.00000 0.25599 0.00000 0.42417
|
||
|
36 5PZ 0.11685 0.00000 -0.09940 0.00000 0.62152
|
||
|
37 3 H 1S -0.18287 0.00000 -0.07127 0.00000 0.02558
|
||
|
38 2S 1.25690 0.00000 0.86477 0.00000 -1.29300
|
||
|
39 3S -1.39055 0.00000 -1.69584 0.00000 0.66782
|
||
|
40 4PX 0.00000 -0.03032 0.00000 -0.02923 0.00000
|
||
|
41 4PY 0.04287 0.00000 0.05262 0.00000 -0.00047
|
||
|
42 4PZ 0.05774 0.00000 0.01928 0.00000 -0.05085
|
||
|
43 5PX 0.00000 0.31976 0.00000 0.42753 0.00000
|
||
|
44 5PY -0.39334 0.00000 -0.25599 0.00000 -0.42417
|
||
|
45 5PZ -0.11685 0.00000 -0.09940 0.00000 0.62152
|
||
|
36 37 38 39 40
|
||
|
(A1)--V (B2)--V (A1)--V (B2)--V (B2)--V
|
||
|
Eigenvalues -- 0.91660 0.97935 1.12555 1.29404 1.82814
|
||
|
1 1 Si 1S -0.00329 0.00000 -0.01220 0.00000 0.00000
|
||
|
2 2S -0.16655 0.00000 -0.05285 0.00000 0.00000
|
||
|
3 3S -0.38534 0.00000 -0.30627 0.00000 0.00000
|
||
|
4 4S 10.44712 0.00000 10.02041 0.00000 0.00000
|
||
|
5 5S -1.71157 0.00000 2.06232 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.21293 0.00000 -0.00873 -0.00634
|
||
|
8 6PZ 0.23410 0.00000 0.02676 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -1.49632 0.00000 -0.35545 0.16064
|
||
|
11 7PZ -1.49703 0.00000 -0.58926 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -4.48767 0.00000 -4.39256 1.44751
|
||
|
14 8PZ -3.96104 0.00000 -5.24545 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -0.10087 0.00000 -0.26166 0.03570
|
||
|
17 9PZ 0.59976 0.00000 -0.25895 0.00000 0.00000
|
||
|
18 10D 0 0.59134 0.00000 0.02167 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 1.43218 0.00000 -0.36167 -0.21989
|
||
|
21 10D+2 -0.99286 0.00000 0.11641 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.32499 0.00000 0.72771 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 1.19796 0.00000 2.08125 -0.44043
|
||
|
26 11D+2 -0.25162 0.00000 -1.19386 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S -0.14288 -0.05249 1.19107 -1.31469 0.11182
|
||
|
29 2S -5.34832 5.96954 -7.26328 6.17534 -1.37944
|
||
|
30 3S 0.46926 0.83842 -0.71528 0.59133 -0.03658
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY -0.03802 0.01921 0.04923 0.03164 0.70925
|
||
|
33 4PZ 0.01829 -0.02359 0.01126 0.08257 0.40913
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 1.74237 -1.77883 1.49238 -1.15315 -0.28869
|
||
|
36 5PZ -1.45559 1.83463 -1.33087 1.09349 -0.67138
|
||
|
37 3 H 1S -0.14288 0.05249 1.19107 1.31469 -0.11182
|
||
|
38 2S -5.34832 -5.96954 -7.26328 -6.17534 1.37944
|
||
|
39 3S 0.46926 -0.83842 -0.71528 -0.59133 0.03658
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.03802 0.01921 -0.04923 0.03164 0.70925
|
||
|
42 4PZ 0.01829 0.02359 0.01126 -0.08257 -0.40913
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY -1.74237 -1.77883 -1.49238 -1.15315 -0.28869
|
||
|
45 5PZ -1.45559 -1.83463 -1.33087 -1.09349 0.67138
|
||
|
41 42 43 44 45
|
||
|
(A2)--V (B1)--V (A1)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 1.90221 1.95093 2.01934 2.19956 2.23718
|
||
|
1 1 Si 1S 0.00000 0.00000 0.01216 0.00000 0.02861
|
||
|
2 2S 0.00000 0.00000 -0.05983 0.00000 -0.08452
|
||
|
3 3S 0.00000 0.00000 0.14058 0.00000 0.42842
|
||
|
4 4S 0.00000 0.00000 1.38174 0.00000 0.47683
|
||
|
5 5S 0.00000 0.00000 0.26254 0.00000 -0.42274
|
||
|
6 6PX 0.00000 0.04046 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.16757 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.03516 0.00000 0.13476
|
||
|
9 7PX 0.00000 -0.13179 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.97995 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.30197 0.00000 -0.74406
|
||
|
12 8PX 0.00000 0.59084 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.51626 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -1.14908 0.00000 0.04703
|
||
|
15 9PX 0.00000 0.03380 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.32021 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.07324 0.00000 0.07981
|
||
|
18 10D 0 0.00000 0.00000 -0.17323 0.00000 0.38175
|
||
|
19 10D+1 0.00000 0.25428 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 1.04893 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.35645 0.00000 -0.29481
|
||
|
22 10D-2 -0.26756 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.62311 0.00000 -0.22095
|
||
|
24 11D+1 0.00000 -0.44221 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.03509 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.14668 0.00000 -0.06359
|
||
|
27 11D-2 0.41546 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S 0.00000 0.00000 -0.00992 0.36923 -0.27309
|
||
|
29 2S 0.00000 0.00000 -1.07952 0.98537 -0.37712
|
||
|
30 3S 0.00000 0.00000 -0.04672 -0.56754 0.24291
|
||
|
31 4PX 0.84481 0.85391 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00000 0.00000 -0.23188 -0.54784 0.91725
|
||
|
33 4PZ 0.00000 0.00000 -0.85176 0.83995 -0.28314
|
||
|
34 5PX -0.62877 -0.67856 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00000 0.00000 0.55249 -0.15972 -0.25986
|
||
|
36 5PZ 0.00000 0.00000 0.37894 0.01093 -0.10799
|
||
|
37 3 H 1S 0.00000 0.00000 -0.00992 -0.36923 -0.27309
|
||
|
38 2S 0.00000 0.00000 -1.07952 -0.98537 -0.37712
|
||
|
39 3S 0.00000 0.00000 -0.04672 0.56754 0.24291
|
||
|
40 4PX -0.84481 0.85391 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00000 0.00000 0.23188 -0.54784 -0.91725
|
||
|
42 4PZ 0.00000 0.00000 -0.85176 -0.83995 -0.28314
|
||
|
43 5PX 0.62877 -0.67856 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00000 0.00000 -0.55249 -0.15972 0.25986
|
||
|
45 5PZ 0.00000 0.00000 0.37894 -0.01093 -0.10799
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07588
|
||
|
2 2S -0.29329 1.13524
|
||
|
3 3S 0.02346 -0.09309 0.25014
|
||
|
4 4S 0.03643 -0.15040 0.24651 0.28333
|
||
|
5 5S -0.00530 0.02352 -0.00435 0.00459 0.00322
|
||
|
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 -0.00290 0.01151 -0.02592 -0.06750 -0.00877
|
||
|
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 0.00781 -0.03178 0.06504 0.13741 0.01844
|
||
|
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 0.00905 -0.03627 0.07969 0.13499 0.01364
|
||
|
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 0.00227 -0.00961 0.01063 0.01319 0.00035
|
||
|
18 10D 0 -0.00019 0.00080 -0.00220 -0.00814 -0.00158
|
||
|
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 -0.00001 -0.00004 0.00053 0.00899 0.00228
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00002 -0.00021 -0.00089 -0.00406 -0.00086
|
||
|
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 0.00028 -0.00105 0.00219 0.00392 0.00043
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S 0.00673 -0.02726 0.04645 -0.00533 -0.01495
|
||
|
29 2S -0.00077 0.00382 -0.00693 -0.03942 -0.00862
|
||
|
30 3S 0.00226 -0.00990 0.00424 0.00152 -0.00108
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY -0.00062 0.00262 -0.00409 -0.00161 0.00076
|
||
|
33 4PZ 0.00080 -0.00335 0.00583 0.00448 -0.00049
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00004 -0.00030 0.00119 0.00140 0.00004
|
||
|
36 5PZ 0.00009 -0.00033 -0.00141 -0.00348 -0.00057
|
||
|
37 3 H 1S 0.00673 -0.02726 0.04645 -0.00533 -0.01495
|
||
|
38 2S -0.00077 0.00382 -0.00693 -0.03942 -0.00862
|
||
|
39 3S 0.00226 -0.00990 0.00424 0.00152 -0.00108
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00062 -0.00262 0.00409 0.00161 -0.00076
|
||
|
42 4PZ 0.00080 -0.00335 0.00583 0.00448 -0.00049
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY -0.00004 0.00030 -0.00119 -0.00140 -0.00004
|
||
|
45 5PZ 0.00009 -0.00033 -0.00141 -0.00348 -0.00057
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.98764
|
||
|
7 6PY 0.00000 1.01230
|
||
|
8 6PZ 0.00000 0.00000 1.02135
|
||
|
9 7PX 0.02165 0.00000 0.00000 0.00047
|
||
|
10 7PY 0.00000 -0.03097 0.00000 0.00000 0.11105
|
||
|
11 7PZ 0.00000 0.00000 -0.05288 0.00000 0.00000
|
||
|
12 8PX -0.00494 0.00000 0.00000 -0.00011 0.00000
|
||
|
13 8PY 0.00000 -0.02942 0.00000 0.00000 0.06851
|
||
|
14 8PZ 0.00000 0.00000 -0.05505 0.00000 0.00000
|
||
|
15 9PX 0.00148 0.00000 0.00000 0.00003 0.00000
|
||
|
16 9PY 0.00000 0.00314 0.00000 0.00000 -0.00431
|
||
|
17 9PZ 0.00000 0.00000 -0.00291 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00481 0.00000 0.00000
|
||
|
19 10D+1 -0.00042 0.00000 0.00000 -0.00001 0.00000
|
||
|
20 10D-1 0.00000 0.01496 0.00000 0.00000 -0.03577
|
||
|
21 10D+2 0.00000 0.00000 -0.00717 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00258 0.00000 0.00000
|
||
|
24 11D+1 0.00036 0.00000 0.00000 0.00001 0.00000
|
||
|
25 11D-1 0.00000 0.00261 0.00000 0.00000 -0.00855
|
||
|
26 11D+2 0.00000 0.00000 -0.00101 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S 0.00000 -0.04652 0.04054 0.00000 0.10278
|
||
|
29 2S 0.00000 -0.03389 0.03600 0.00000 0.05923
|
||
|
30 3S 0.00000 -0.00498 0.00266 0.00000 0.00708
|
||
|
31 4PX -0.00018 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00000 0.00089 -0.00145 0.00000 -0.00264
|
||
|
33 4PZ 0.00000 -0.00169 0.00016 0.00000 0.00434
|
||
|
34 5PX 0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00000 0.00266 -0.00248 0.00000 -0.00059
|
||
|
36 5PZ 0.00000 -0.00208 0.00389 0.00000 -0.00051
|
||
|
37 3 H 1S 0.00000 0.04652 0.04054 0.00000 -0.10278
|
||
|
38 2S 0.00000 0.03389 0.03600 0.00000 -0.05923
|
||
|
39 3S 0.00000 0.00498 0.00266 0.00000 -0.00708
|
||
|
40 4PX -0.00018 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00000 0.00089 0.00145 0.00000 -0.00264
|
||
|
42 4PZ 0.00000 0.00169 0.00016 0.00000 -0.00434
|
||
|
43 5PX 0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00000 0.00266 0.00248 0.00000 -0.00059
|
||
|
45 5PZ 0.00000 0.00208 0.00389 0.00000 0.00051
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.16094
|
||
|
12 8PX 0.00000 0.00002
|
||
|
13 8PY 0.00000 0.00000 0.04237
|
||
|
14 8PZ 0.13114 0.00000 0.00000 0.11017
|
||
|
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.00268 0.00000 0.00000
|
||
|
17 9PZ 0.00755 0.00000 0.00000 0.00707 0.00000
|
||
|
18 10D 0 -0.01233 0.00000 0.00000 -0.00973 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.02212 0.00000 0.00000
|
||
|
21 10D+2 0.01681 0.00000 0.00000 0.01297 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00655 0.00000 0.00000 -0.00513 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.00527 0.00000 0.00000
|
||
|
26 11D+2 0.00403 0.00000 0.00000 0.00335 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S -0.08937 0.00000 0.06359 -0.06311 0.00000
|
||
|
29 2S -0.06549 0.00000 0.03672 -0.05120 0.00000
|
||
|
30 3S -0.00492 0.00000 0.00440 -0.00327 0.00000
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00382 0.00000 -0.00163 0.00245 0.00000
|
||
|
33 4PZ -0.00111 0.00000 0.00268 -0.00016 0.00000
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00069 0.00000 -0.00039 0.00070 0.00000
|
||
|
36 5PZ -0.00450 0.00000 -0.00029 -0.00365 0.00000
|
||
|
37 3 H 1S -0.08937 0.00000 -0.06359 -0.06311 0.00000
|
||
|
38 2S -0.06549 0.00000 -0.03672 -0.05120 0.00000
|
||
|
39 3S -0.00492 0.00000 -0.00440 -0.00327 0.00000
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY -0.00382 0.00000 -0.00163 -0.00245 0.00000
|
||
|
42 4PZ -0.00111 0.00000 -0.00268 -0.00016 0.00000
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY -0.00069 0.00000 -0.00039 -0.00070 0.00000
|
||
|
45 5PZ -0.00450 0.00000 0.00029 -0.00365 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00017
|
||
|
17 9PZ 0.00000 0.00064
|
||
|
18 10D 0 0.00000 -0.00048 0.00098
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00140 0.00000 0.00000 0.00000 0.01155
|
||
|
21 10D+2 0.00000 0.00057 -0.00137 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00024 0.00053 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00033 0.00000 0.00000 0.00000 0.00275
|
||
|
26 11D+2 0.00000 0.00021 -0.00030 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S -0.00403 -0.00133 0.00789 0.00000 -0.03319
|
||
|
29 2S -0.00233 -0.00241 0.00528 0.00000 -0.01917
|
||
|
30 3S -0.00028 0.00002 0.00046 0.00000 -0.00229
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00010 -0.00002 -0.00036 0.00000 0.00085
|
||
|
33 4PZ -0.00017 0.00017 0.00016 0.00000 -0.00140
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00003 0.00006 -0.00004 0.00000 0.00020
|
||
|
36 5PZ 0.00002 -0.00019 0.00035 0.00000 0.00015
|
||
|
37 3 H 1S 0.00403 -0.00133 0.00789 0.00000 0.03319
|
||
|
38 2S 0.00233 -0.00241 0.00528 0.00000 0.01917
|
||
|
39 3S 0.00028 0.00002 0.00046 0.00000 0.00229
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00010 0.00002 0.00036 0.00000 0.00085
|
||
|
42 4PZ 0.00017 0.00017 0.00016 0.00000 0.00140
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00003 -0.00006 0.00004 0.00000 0.00020
|
||
|
45 5PZ -0.00002 -0.00019 0.00035 0.00000 -0.00015
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00193
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 -0.00074 0.00000 0.00028
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00066
|
||
|
26 11D+2 0.00040 0.00000 -0.00016 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S -0.01168 0.00000 0.00431 0.00000 -0.00791
|
||
|
29 2S -0.00741 0.00000 0.00283 0.00000 -0.00456
|
||
|
30 3S -0.00070 0.00000 0.00026 0.00000 -0.00055
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00056 0.00000 -0.00020 0.00000 0.00020
|
||
|
33 4PZ -0.00029 0.00000 0.00010 0.00000 -0.00033
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00005 0.00000 -0.00002 0.00000 0.00005
|
||
|
36 5PZ -0.00049 0.00000 0.00019 0.00000 0.00004
|
||
|
37 3 H 1S -0.01168 0.00000 0.00431 0.00000 0.00791
|
||
|
38 2S -0.00741 0.00000 0.00283 0.00000 0.00456
|
||
|
39 3S -0.00070 0.00000 0.00026 0.00000 0.00055
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY -0.00056 0.00000 0.00020 0.00000 0.00020
|
||
|
42 4PZ -0.00029 0.00000 0.00010 0.00000 0.00033
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY -0.00005 0.00000 0.00002 0.00000 0.00005
|
||
|
45 5PZ -0.00049 0.00000 0.00019 0.00000 -0.00004
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00010
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 2 H 1S -0.00203 0.00000 0.17591
|
||
|
29 2S -0.00159 0.00000 0.09893 0.06048
|
||
|
30 3S -0.00011 0.00000 0.01177 0.00641 0.00085
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00008 0.00000 -0.00667 -0.00346 -0.00045
|
||
|
33 4PZ -0.00001 0.00000 0.00698 0.00333 0.00050
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00002 0.00000 -0.00067 -0.00059 -0.00004
|
||
|
36 5PZ -0.00011 0.00000 0.00226 0.00167 0.00013
|
||
|
37 3 H 1S -0.00203 0.00000 -0.01499 -0.01134 -0.00144
|
||
|
38 2S -0.00159 0.00000 -0.01134 -0.00331 -0.00125
|
||
|
39 3S -0.00011 0.00000 -0.00144 -0.00125 -0.00007
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY -0.00008 0.00000 0.00178 0.00065 0.00012
|
||
|
42 4PZ -0.00001 0.00000 -0.00107 -0.00132 -0.00006
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY -0.00002 0.00000 -0.00052 -0.00012 -0.00005
|
||
|
45 5PZ -0.00011 0.00000 0.00313 0.00214 0.00019
|
||
|
31 32 33 34 35
|
||
|
31 4PX 0.00000
|
||
|
32 4PY 0.00000 0.00030
|
||
|
33 4PZ 0.00000 -0.00029 0.00036
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
36 5PZ 0.00000 -0.00011 0.00002 0.00000 -0.00003
|
||
|
37 3 H 1S 0.00000 -0.00178 -0.00107 0.00000 0.00052
|
||
|
38 2S 0.00000 -0.00065 -0.00132 0.00000 0.00012
|
||
|
39 3S 0.00000 -0.00012 -0.00006 0.00000 0.00005
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00000 -0.00017 0.00008 0.00000 0.00002
|
||
|
42 4PZ 0.00000 -0.00008 0.00002 0.00000 0.00005
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00000 0.00002 -0.00005 0.00000 0.00000
|
||
|
45 5PZ 0.00000 -0.00013 0.00006 0.00000 -0.00002
|
||
|
36 37 38 39 40
|
||
|
36 5PZ 0.00014
|
||
|
37 3 H 1S 0.00313 0.17591
|
||
|
38 2S 0.00214 0.09893 0.06048
|
||
|
39 3S 0.00019 0.01177 0.00641 0.00085
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00013 0.00667 0.00346 0.00045 0.00000
|
||
|
42 4PZ 0.00006 0.00698 0.00333 0.00050 0.00000
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00002 0.00067 0.00059 0.00004 0.00000
|
||
|
45 5PZ 0.00013 0.00226 0.00167 0.00013 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 4PY 0.00030
|
||
|
42 4PZ 0.00029 0.00036
|
||
|
43 5PX 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00001 0.00000 0.00000 0.00002
|
||
|
45 5PZ 0.00011 0.00002 0.00000 0.00003 0.00014
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07588
|
||
|
2 2S -0.29329 1.13524
|
||
|
3 3S 0.02346 -0.09309 0.25014
|
||
|
4 4S 0.03643 -0.15040 0.24651 0.28333
|
||
|
5 5S -0.00530 0.02352 -0.00435 0.00459 0.00322
|
||
|
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 -0.00290 0.01151 -0.02592 -0.06750 -0.00877
|
||
|
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 0.00781 -0.03178 0.06504 0.13741 0.01844
|
||
|
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 0.00905 -0.03627 0.07969 0.13499 0.01364
|
||
|
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 0.00227 -0.00961 0.01063 0.01319 0.00035
|
||
|
18 10D 0 -0.00019 0.00080 -0.00220 -0.00814 -0.00158
|
||
|
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 -0.00001 -0.00004 0.00053 0.00899 0.00228
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00002 -0.00021 -0.00089 -0.00406 -0.00086
|
||
|
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 0.00028 -0.00105 0.00219 0.00392 0.00043
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S 0.00673 -0.02726 0.04645 -0.00533 -0.01495
|
||
|
29 2S -0.00077 0.00382 -0.00693 -0.03942 -0.00862
|
||
|
30 3S 0.00226 -0.00990 0.00424 0.00152 -0.00108
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY -0.00062 0.00262 -0.00409 -0.00161 0.00076
|
||
|
33 4PZ 0.00080 -0.00335 0.00583 0.00448 -0.00049
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00004 -0.00030 0.00119 0.00140 0.00004
|
||
|
36 5PZ 0.00009 -0.00033 -0.00141 -0.00348 -0.00057
|
||
|
37 3 H 1S 0.00673 -0.02726 0.04645 -0.00533 -0.01495
|
||
|
38 2S -0.00077 0.00382 -0.00693 -0.03942 -0.00862
|
||
|
39 3S 0.00226 -0.00990 0.00424 0.00152 -0.00108
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00062 -0.00262 0.00409 0.00161 -0.00076
|
||
|
42 4PZ 0.00080 -0.00335 0.00583 0.00448 -0.00049
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY -0.00004 0.00030 -0.00119 -0.00140 -0.00004
|
||
|
45 5PZ 0.00009 -0.00033 -0.00141 -0.00348 -0.00057
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.98764
|
||
|
7 6PY 0.00000 1.01230
|
||
|
8 6PZ 0.00000 0.00000 1.02135
|
||
|
9 7PX 0.02165 0.00000 0.00000 0.00047
|
||
|
10 7PY 0.00000 -0.03097 0.00000 0.00000 0.11105
|
||
|
11 7PZ 0.00000 0.00000 -0.05288 0.00000 0.00000
|
||
|
12 8PX -0.00494 0.00000 0.00000 -0.00011 0.00000
|
||
|
13 8PY 0.00000 -0.02942 0.00000 0.00000 0.06851
|
||
|
14 8PZ 0.00000 0.00000 -0.05505 0.00000 0.00000
|
||
|
15 9PX 0.00148 0.00000 0.00000 0.00003 0.00000
|
||
|
16 9PY 0.00000 0.00314 0.00000 0.00000 -0.00431
|
||
|
17 9PZ 0.00000 0.00000 -0.00291 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00481 0.00000 0.00000
|
||
|
19 10D+1 -0.00042 0.00000 0.00000 -0.00001 0.00000
|
||
|
20 10D-1 0.00000 0.01496 0.00000 0.00000 -0.03577
|
||
|
21 10D+2 0.00000 0.00000 -0.00717 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00258 0.00000 0.00000
|
||
|
24 11D+1 0.00036 0.00000 0.00000 0.00001 0.00000
|
||
|
25 11D-1 0.00000 0.00261 0.00000 0.00000 -0.00855
|
||
|
26 11D+2 0.00000 0.00000 -0.00101 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S 0.00000 -0.04652 0.04054 0.00000 0.10278
|
||
|
29 2S 0.00000 -0.03389 0.03600 0.00000 0.05923
|
||
|
30 3S 0.00000 -0.00498 0.00266 0.00000 0.00708
|
||
|
31 4PX -0.00018 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00000 0.00089 -0.00145 0.00000 -0.00264
|
||
|
33 4PZ 0.00000 -0.00169 0.00016 0.00000 0.00434
|
||
|
34 5PX 0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00000 0.00266 -0.00248 0.00000 -0.00059
|
||
|
36 5PZ 0.00000 -0.00208 0.00389 0.00000 -0.00051
|
||
|
37 3 H 1S 0.00000 0.04652 0.04054 0.00000 -0.10278
|
||
|
38 2S 0.00000 0.03389 0.03600 0.00000 -0.05923
|
||
|
39 3S 0.00000 0.00498 0.00266 0.00000 -0.00708
|
||
|
40 4PX -0.00018 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00000 0.00089 0.00145 0.00000 -0.00264
|
||
|
42 4PZ 0.00000 0.00169 0.00016 0.00000 -0.00434
|
||
|
43 5PX 0.00016 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00000 0.00266 0.00248 0.00000 -0.00059
|
||
|
45 5PZ 0.00000 0.00208 0.00389 0.00000 0.00051
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.16094
|
||
|
12 8PX 0.00000 0.00002
|
||
|
13 8PY 0.00000 0.00000 0.04237
|
||
|
14 8PZ 0.13114 0.00000 0.00000 0.11017
|
||
|
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.00268 0.00000 0.00000
|
||
|
17 9PZ 0.00755 0.00000 0.00000 0.00707 0.00000
|
||
|
18 10D 0 -0.01233 0.00000 0.00000 -0.00973 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.02212 0.00000 0.00000
|
||
|
21 10D+2 0.01681 0.00000 0.00000 0.01297 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00655 0.00000 0.00000 -0.00513 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.00527 0.00000 0.00000
|
||
|
26 11D+2 0.00403 0.00000 0.00000 0.00335 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S -0.08937 0.00000 0.06359 -0.06311 0.00000
|
||
|
29 2S -0.06549 0.00000 0.03672 -0.05120 0.00000
|
||
|
30 3S -0.00492 0.00000 0.00440 -0.00327 0.00000
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00382 0.00000 -0.00163 0.00245 0.00000
|
||
|
33 4PZ -0.00111 0.00000 0.00268 -0.00016 0.00000
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00069 0.00000 -0.00039 0.00070 0.00000
|
||
|
36 5PZ -0.00450 0.00000 -0.00029 -0.00365 0.00000
|
||
|
37 3 H 1S -0.08937 0.00000 -0.06359 -0.06311 0.00000
|
||
|
38 2S -0.06549 0.00000 -0.03672 -0.05120 0.00000
|
||
|
39 3S -0.00492 0.00000 -0.00440 -0.00327 0.00000
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY -0.00382 0.00000 -0.00163 -0.00245 0.00000
|
||
|
42 4PZ -0.00111 0.00000 -0.00268 -0.00016 0.00000
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY -0.00069 0.00000 -0.00039 -0.00070 0.00000
|
||
|
45 5PZ -0.00450 0.00000 0.00029 -0.00365 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00017
|
||
|
17 9PZ 0.00000 0.00064
|
||
|
18 10D 0 0.00000 -0.00048 0.00098
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00140 0.00000 0.00000 0.00000 0.01155
|
||
|
21 10D+2 0.00000 0.00057 -0.00137 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00024 0.00053 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00033 0.00000 0.00000 0.00000 0.00275
|
||
|
26 11D+2 0.00000 0.00021 -0.00030 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S -0.00403 -0.00133 0.00789 0.00000 -0.03319
|
||
|
29 2S -0.00233 -0.00241 0.00528 0.00000 -0.01917
|
||
|
30 3S -0.00028 0.00002 0.00046 0.00000 -0.00229
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00010 -0.00002 -0.00036 0.00000 0.00085
|
||
|
33 4PZ -0.00017 0.00017 0.00016 0.00000 -0.00140
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00003 0.00006 -0.00004 0.00000 0.00020
|
||
|
36 5PZ 0.00002 -0.00019 0.00035 0.00000 0.00015
|
||
|
37 3 H 1S 0.00403 -0.00133 0.00789 0.00000 0.03319
|
||
|
38 2S 0.00233 -0.00241 0.00528 0.00000 0.01917
|
||
|
39 3S 0.00028 0.00002 0.00046 0.00000 0.00229
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00010 0.00002 0.00036 0.00000 0.00085
|
||
|
42 4PZ 0.00017 0.00017 0.00016 0.00000 0.00140
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00003 -0.00006 0.00004 0.00000 0.00020
|
||
|
45 5PZ -0.00002 -0.00019 0.00035 0.00000 -0.00015
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00193
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 -0.00074 0.00000 0.00028
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00066
|
||
|
26 11D+2 0.00040 0.00000 -0.00016 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S -0.01168 0.00000 0.00431 0.00000 -0.00791
|
||
|
29 2S -0.00741 0.00000 0.00283 0.00000 -0.00456
|
||
|
30 3S -0.00070 0.00000 0.00026 0.00000 -0.00055
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00056 0.00000 -0.00020 0.00000 0.00020
|
||
|
33 4PZ -0.00029 0.00000 0.00010 0.00000 -0.00033
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00005 0.00000 -0.00002 0.00000 0.00005
|
||
|
36 5PZ -0.00049 0.00000 0.00019 0.00000 0.00004
|
||
|
37 3 H 1S -0.01168 0.00000 0.00431 0.00000 0.00791
|
||
|
38 2S -0.00741 0.00000 0.00283 0.00000 0.00456
|
||
|
39 3S -0.00070 0.00000 0.00026 0.00000 0.00055
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY -0.00056 0.00000 0.00020 0.00000 0.00020
|
||
|
42 4PZ -0.00029 0.00000 0.00010 0.00000 0.00033
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY -0.00005 0.00000 0.00002 0.00000 0.00005
|
||
|
45 5PZ -0.00049 0.00000 0.00019 0.00000 -0.00004
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00010
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 2 H 1S -0.00203 0.00000 0.17591
|
||
|
29 2S -0.00159 0.00000 0.09893 0.06048
|
||
|
30 3S -0.00011 0.00000 0.01177 0.00641 0.00085
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00008 0.00000 -0.00667 -0.00346 -0.00045
|
||
|
33 4PZ -0.00001 0.00000 0.00698 0.00333 0.00050
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00002 0.00000 -0.00067 -0.00059 -0.00004
|
||
|
36 5PZ -0.00011 0.00000 0.00226 0.00167 0.00013
|
||
|
37 3 H 1S -0.00203 0.00000 -0.01499 -0.01134 -0.00144
|
||
|
38 2S -0.00159 0.00000 -0.01134 -0.00331 -0.00125
|
||
|
39 3S -0.00011 0.00000 -0.00144 -0.00125 -0.00007
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY -0.00008 0.00000 0.00178 0.00065 0.00012
|
||
|
42 4PZ -0.00001 0.00000 -0.00107 -0.00132 -0.00006
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY -0.00002 0.00000 -0.00052 -0.00012 -0.00005
|
||
|
45 5PZ -0.00011 0.00000 0.00313 0.00214 0.00019
|
||
|
31 32 33 34 35
|
||
|
31 4PX 0.00000
|
||
|
32 4PY 0.00000 0.00030
|
||
|
33 4PZ 0.00000 -0.00029 0.00036
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
36 5PZ 0.00000 -0.00011 0.00002 0.00000 -0.00003
|
||
|
37 3 H 1S 0.00000 -0.00178 -0.00107 0.00000 0.00052
|
||
|
38 2S 0.00000 -0.00065 -0.00132 0.00000 0.00012
|
||
|
39 3S 0.00000 -0.00012 -0.00006 0.00000 0.00005
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00000 -0.00017 0.00008 0.00000 0.00002
|
||
|
42 4PZ 0.00000 -0.00008 0.00002 0.00000 0.00005
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00000 0.00002 -0.00005 0.00000 0.00000
|
||
|
45 5PZ 0.00000 -0.00013 0.00006 0.00000 -0.00002
|
||
|
36 37 38 39 40
|
||
|
36 5PZ 0.00014
|
||
|
37 3 H 1S 0.00313 0.17591
|
||
|
38 2S 0.00214 0.09893 0.06048
|
||
|
39 3S 0.00019 0.01177 0.00641 0.00085
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00013 0.00667 0.00346 0.00045 0.00000
|
||
|
42 4PZ 0.00006 0.00698 0.00333 0.00050 0.00000
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00002 0.00067 0.00059 0.00004 0.00000
|
||
|
45 5PZ 0.00013 0.00226 0.00167 0.00013 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 4PY 0.00030
|
||
|
42 4PZ 0.00029 0.00036
|
||
|
43 5PX 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00001 0.00000 0.00000 0.00002
|
||
|
45 5PZ 0.00011 0.00002 0.00000 0.00003 0.00014
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 2.15176
|
||
|
2 2S -0.15290 2.27047
|
||
|
3 3S -0.00136 -0.03448 0.50028
|
||
|
4 4S 0.00261 -0.07982 0.42073 0.56666
|
||
|
5 5S -0.00018 0.00607 -0.00470 0.00761 0.00645
|
||
|
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 H 1S 0.00003 -0.00153 0.02271 -0.00335 -0.00754
|
||
|
29 2S -0.00002 0.00094 -0.00664 -0.05019 -0.01031
|
||
|
30 3S 0.00005 -0.00185 0.00346 0.00201 -0.00188
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00000 -0.00014 0.00138 0.00032 -0.00005
|
||
|
33 4PZ 0.00000 -0.00018 0.00193 0.00088 -0.00003
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00000 0.00010 -0.00104 -0.00105 -0.00001
|
||
|
36 5PZ 0.00000 -0.00011 -0.00120 -0.00254 -0.00018
|
||
|
37 3 H 1S 0.00003 -0.00153 0.02271 -0.00335 -0.00754
|
||
|
38 2S -0.00002 0.00094 -0.00664 -0.05019 -0.01031
|
||
|
39 3S 0.00005 -0.00185 0.00346 0.00201 -0.00188
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00000 -0.00014 0.00138 0.00032 -0.00005
|
||
|
42 4PZ 0.00000 -0.00018 0.00193 0.00088 -0.00003
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00000 0.00010 -0.00104 -0.00105 -0.00001
|
||
|
45 5PZ 0.00000 -0.00011 -0.00120 -0.00254 -0.00018
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.97527
|
||
|
7 6PY 0.00000 2.02460
|
||
|
8 6PZ 0.00000 0.00000 2.04270
|
||
|
9 7PX 0.01271 0.00000 0.00000 0.00095
|
||
|
10 7PY 0.00000 -0.01818 0.00000 0.00000 0.22211
|
||
|
11 7PZ 0.00000 0.00000 -0.03104 0.00000 0.00000
|
||
|
12 8PX -0.00080 0.00000 0.00000 -0.00014 0.00000
|
||
|
13 8PY 0.00000 -0.00474 0.00000 0.00000 0.08701
|
||
|
14 8PZ 0.00000 0.00000 -0.00887 0.00000 0.00000
|
||
|
15 9PX 0.00005 0.00000 0.00000 0.00001 0.00000
|
||
|
16 9PY 0.00000 0.00012 0.00000 0.00000 -0.00177
|
||
|
17 9PZ 0.00000 0.00000 -0.00011 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 H 1S 0.00000 -0.00217 -0.00185 0.00000 0.05509
|
||
|
29 2S 0.00000 -0.00220 -0.00228 0.00000 0.03221
|
||
|
30 3S 0.00000 -0.00006 -0.00003 0.00000 0.00099
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00000 -0.00004 -0.00009 0.00000 0.00057
|
||
|
33 4PZ 0.00000 -0.00011 -0.00001 0.00000 0.00204
|
||
|
34 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00000 -0.00003 -0.00025 0.00000 -0.00008
|
||
|
36 5PZ 0.00000 -0.00021 -0.00002 0.00000 -0.00031
|
||
|
37 3 H 1S 0.00000 -0.00217 -0.00185 0.00000 0.05509
|
||
|
38 2S 0.00000 -0.00220 -0.00228 0.00000 0.03221
|
||
|
39 3S 0.00000 -0.00006 -0.00003 0.00000 0.00099
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00000 -0.00004 -0.00009 0.00000 0.00057
|
||
|
42 4PZ 0.00000 -0.00011 -0.00001 0.00000 0.00204
|
||
|
43 5PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00000 -0.00003 -0.00025 0.00000 -0.00008
|
||
|
45 5PZ 0.00000 -0.00021 -0.00002 0.00000 -0.00031
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.32188
|
||
|
12 8PX 0.00000 0.00005
|
||
|
13 8PY 0.00000 0.00000 0.08473
|
||
|
14 8PZ 0.16657 0.00000 0.00000 0.22033
|
||
|
15 9PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.00338 0.00000 0.00000
|
||
|
17 9PZ 0.00311 0.00000 0.00000 0.00890 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 H 1S 0.04679 0.00000 0.04134 0.04007 0.00000
|
||
|
29 2S 0.03479 0.00000 0.03346 0.04558 0.00000
|
||
|
30 3S 0.00067 0.00000 0.00184 0.00133 0.00000
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00180 0.00000 -0.00017 0.00050 0.00000
|
||
|
33 4PZ 0.00022 0.00000 0.00055 -0.00002 0.00000
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00041 0.00000 -0.00025 0.00037 0.00000
|
||
|
36 5PZ -0.00075 0.00000 -0.00016 -0.00243 0.00000
|
||
|
37 3 H 1S 0.04679 0.00000 0.04134 0.04007 0.00000
|
||
|
38 2S 0.03479 0.00000 0.03346 0.04558 0.00000
|
||
|
39 3S 0.00067 0.00000 0.00184 0.00133 0.00000
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00180 0.00000 -0.00017 0.00050 0.00000
|
||
|
42 4PZ 0.00022 0.00000 0.00055 -0.00002 0.00000
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00041 0.00000 -0.00025 0.00037 0.00000
|
||
|
45 5PZ -0.00075 0.00000 -0.00016 -0.00243 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00034
|
||
|
17 9PZ 0.00000 0.00128
|
||
|
18 10D 0 0.00000 0.00000 0.00196
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.02309
|
||
|
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 0.00058 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 0.00302
|
||
|
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 H 1S -0.00111 0.00036 0.00166 0.00000 0.02608
|
||
|
29 2S -0.00139 0.00139 0.00054 0.00000 0.00726
|
||
|
30 3S -0.00018 -0.00001 0.00000 0.00000 0.00007
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00001 0.00000 0.00017 0.00000 0.00026
|
||
|
33 4PZ 0.00000 0.00002 -0.00005 0.00000 0.00039
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00002 0.00001 0.00002 0.00000 -0.00002
|
||
|
36 5PZ 0.00000 -0.00012 -0.00019 0.00000 0.00002
|
||
|
37 3 H 1S -0.00111 0.00036 0.00166 0.00000 0.02608
|
||
|
38 2S -0.00139 0.00139 0.00054 0.00000 0.00726
|
||
|
39 3S -0.00018 -0.00001 0.00000 0.00000 0.00007
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00001 0.00000 0.00017 0.00000 0.00026
|
||
|
42 4PZ 0.00000 0.00002 -0.00005 0.00000 0.00039
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00002 0.00001 0.00002 0.00000 -0.00002
|
||
|
45 5PZ 0.00000 -0.00012 -0.00019 0.00000 0.00002
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00387
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00056
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00132
|
||
|
26 11D+2 0.00044 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S 0.00470 0.00000 0.00073 0.00000 0.00498
|
||
|
29 2S 0.00144 0.00000 0.00048 0.00000 0.00287
|
||
|
30 3S 0.00001 0.00000 0.00001 0.00000 0.00007
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY -0.00004 0.00000 0.00005 0.00000 -0.00002
|
||
|
33 4PZ 0.00011 0.00000 -0.00003 0.00000 -0.00004
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY -0.00002 0.00000 0.00001 0.00000 -0.00002
|
||
|
36 5PZ 0.00011 0.00000 -0.00017 0.00000 0.00002
|
||
|
37 3 H 1S 0.00470 0.00000 0.00073 0.00000 0.00498
|
||
|
38 2S 0.00144 0.00000 0.00048 0.00000 0.00287
|
||
|
39 3S 0.00001 0.00000 0.00001 0.00000 0.00007
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY -0.00004 0.00000 0.00005 0.00000 -0.00002
|
||
|
42 4PZ 0.00011 0.00000 -0.00003 0.00000 -0.00004
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY -0.00002 0.00000 0.00001 0.00000 -0.00002
|
||
|
45 5PZ 0.00011 0.00000 -0.00017 0.00000 0.00002
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00021
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 2 H 1S 0.00065 0.00000 0.35182
|
||
|
29 2S 0.00051 0.00000 0.13551 0.12096
|
||
|
30 3S 0.00001 0.00000 0.00715 0.00907 0.00171
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
33 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
36 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3 H 1S 0.00065 0.00000 -0.00047 -0.00295 -0.00054
|
||
|
38 2S 0.00051 0.00000 -0.00295 -0.00235 -0.00118
|
||
|
39 3S 0.00001 0.00000 -0.00054 -0.00118 -0.00010
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY -0.00002 0.00000 0.00007 0.00013 0.00001
|
||
|
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY -0.00001 0.00000 -0.00028 -0.00012 -0.00002
|
||
|
45 5PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 4PX 0.00000
|
||
|
32 4PY 0.00000 0.00059
|
||
|
33 4PZ 0.00000 0.00000 0.00071
|
||
|
34 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
35 5PY 0.00000 0.00001 0.00000 0.00000 0.00004
|
||
|
36 5PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
37 3 H 1S 0.00000 0.00007 0.00000 0.00000 -0.00028
|
||
|
38 2S 0.00000 0.00013 0.00000 0.00000 -0.00012
|
||
|
39 3S 0.00000 0.00001 0.00000 0.00000 -0.00002
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00000 0.00001 0.00000 0.00000 -0.00001
|
||
|
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
45 5PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 5PZ 0.00028
|
||
|
37 3 H 1S 0.00000 0.35182
|
||
|
38 2S 0.00000 0.13551 0.12096
|
||
|
39 3S 0.00000 0.00715 0.00907 0.00171
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 4PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 5PZ 0.00008 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 4PY 0.00059
|
||
|
42 4PZ 0.00000 0.00071
|
||
|
43 5PX 0.00000 0.00000 0.00000
|
||
|
44 5PY 0.00001 0.00000 0.00000 0.00004
|
||
|
45 5PZ 0.00000 0.00002 0.00000 0.00000 0.00028
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Si 1S 2.00007 1.00003 1.00003 0.00000
|
||
|
2 2S 2.00381 1.00190 1.00190 0.00000
|
||
|
3 3S 0.92167 0.46084 0.46084 0.00000
|
||
|
4 4S 0.80997 0.40498 0.40498 0.00000
|
||
|
5 5S -0.02478 -0.01239 -0.01239 0.00000
|
||
|
6 6PX 1.98727 0.99363 0.99363 0.00000
|
||
|
7 6PY 1.99215 0.99608 0.99608 0.00000
|
||
|
8 6PZ 1.99361 0.99681 0.99681 0.00000
|
||
|
9 7PX 0.01354 0.00677 0.00677 0.00000
|
||
|
10 7PY 0.47020 0.23510 0.23510 0.00000
|
||
|
11 7PZ 0.62838 0.31419 0.31419 0.00000
|
||
|
12 8PX -0.00089 -0.00045 -0.00045 0.00000
|
||
|
13 8PY 0.31685 0.15842 0.15842 0.00000
|
||
|
14 8PZ 0.55774 0.27887 0.27887 0.00000
|
||
|
15 9PX 0.00006 0.00003 0.00003 0.00000
|
||
|
16 9PY -0.00998 -0.00499 -0.00499 0.00000
|
||
|
17 9PZ 0.01646 0.00823 0.00823 0.00000
|
||
|
18 10D 0 0.00684 0.00342 0.00342 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.09424 0.04712 0.04712 0.00000
|
||
|
21 10D+2 0.01694 0.00847 0.00847 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00329 0.00165 0.00165 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.02004 0.01002 0.01002 0.00000
|
||
|
26 11D+2 0.00297 0.00149 0.00149 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 H 1S 0.71794 0.35897 0.35897 0.00000
|
||
|
29 2S 0.34753 0.17377 0.17377 0.00000
|
||
|
30 3S 0.02260 0.01130 0.01130 0.00000
|
||
|
31 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
32 4PY 0.00530 0.00265 0.00265 0.00000
|
||
|
33 4PZ 0.00641 0.00321 0.00321 0.00000
|
||
|
34 5PX 0.00002 0.00001 0.00001 0.00000
|
||
|
35 5PY -0.00221 -0.00111 -0.00111 0.00000
|
||
|
36 5PZ -0.00781 -0.00391 -0.00391 0.00000
|
||
|
37 3 H 1S 0.71794 0.35897 0.35897 0.00000
|
||
|
38 2S 0.34753 0.17377 0.17377 0.00000
|
||
|
39 3S 0.02260 0.01130 0.01130 0.00000
|
||
|
40 4PX 0.00000 0.00000 0.00000 0.00000
|
||
|
41 4PY 0.00530 0.00265 0.00265 0.00000
|
||
|
42 4PZ 0.00641 0.00321 0.00321 0.00000
|
||
|
43 5PX 0.00002 0.00001 0.00001 0.00000
|
||
|
44 5PY -0.00221 -0.00111 -0.00111 0.00000
|
||
|
45 5PZ -0.00781 -0.00391 -0.00391 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 Si 13.174954 0.322749 0.322749
|
||
|
2 H 0.322749 0.779613 -0.012589
|
||
|
3 H 0.322749 -0.012589 0.779613
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3
|
||
|
1 Si 0.000000 0.000000 0.000000
|
||
|
2 H 0.000000 0.000000 0.000000
|
||
|
3 H 0.000000 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Si 0.179547 0.000000
|
||
|
2 H -0.089774 0.000000
|
||
|
3 H -0.089774 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Si 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 51.0634
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -0.2846 Tot= 0.2846
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -12.3915 YY= -16.4752 ZZ= -18.8209
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 3.5043 YY= -0.5794 ZZ= -2.9250
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.8871 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.6997 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 1.1612 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -17.3047 YYYY= -44.1803 ZZZZ= -52.7902 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -10.2016 XXZZ= -11.7671 YYZZ= -16.1369
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 9.954547620303D+00 E-N=-7.114953505288D+02 KE= 2.899409017575D+02
|
||
|
Symmetry A1 KE= 2.395902823522D+02
|
||
|
Symmetry A2 KE= 1.141585019981D-34
|
||
|
Symmetry B1 KE= 2.436776929601D+01
|
||
|
Symmetry B2 KE= 2.598285010925D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -68.809711 92.242445
|
||
|
2 (A1)--O -6.152981 13.249863
|
||
|
3 (B1)--O -4.256666 12.183885
|
||
|
4 (B2)--O -4.254359 12.197384
|
||
|
5 (A1)--O -4.253311 12.205681
|
||
|
6 (A1)--O -0.675560 1.082569
|
||
|
7 (B2)--O -0.454938 0.794042
|
||
|
8 (A1)--O -0.338932 1.014583
|
||
|
9 (B1)--V -0.003571 0.477182
|
||
|
10 (A1)--V 0.043266 0.108410
|
||
|
11 (B2)--V 0.062143 0.088765
|
||
|
12 (A1)--V 0.072453 0.114525
|
||
|
13 (B2)--V 0.090548 0.154430
|
||
|
14 (B1)--V 0.093050 0.376112
|
||
|
15 (A1)--V 0.146125 0.275378
|
||
|
16 (B2)--V 0.180950 0.547043
|
||
|
17 (A1)--V 0.204339 0.526817
|
||
|
18 (A1)--V 0.214514 0.313058
|
||
|
19 (A2)--V 0.215211 0.294464
|
||
|
20 (B1)--V 0.217073 0.294924
|
||
|
21 (A1)--V 0.354153 0.656224
|
||
|
22 (B2)--V 0.358788 0.436861
|
||
|
23 (A1)--V 0.370140 0.625261
|
||
|
24 (B2)--V 0.389842 0.738074
|
||
|
25 (A2)--V 0.452086 0.524521
|
||
|
26 (A1)--V 0.462911 0.580335
|
||
|
27 (B1)--V 0.469068 0.556724
|
||
|
28 (B2)--V 0.502345 0.569772
|
||
|
29 (B1)--V 0.555579 2.035627
|
||
|
30 (A1)--V 0.629639 1.514548
|
||
|
31 (B2)--V 0.648800 1.534407
|
||
|
32 (A2)--V 0.704737 1.108254
|
||
|
33 (A1)--V 0.708616 1.537821
|
||
|
34 (B1)--V 0.713718 1.110603
|
||
|
35 (A1)--V 0.748702 1.250934
|
||
|
36 (A1)--V 0.916600 1.980214
|
||
|
37 (B2)--V 0.979351 1.887074
|
||
|
38 (A1)--V 1.125552 1.812882
|
||
|
39 (B2)--V 1.294040 2.029244
|
||
|
40 (B2)--V 1.828141 2.158138
|
||
|
41 (A2)--V 1.902214 2.232150
|
||
|
42 (B1)--V 1.950929 2.300983
|
||
|
43 (A1)--V 2.019344 2.411759
|
||
|
44 (B2)--V 2.199556 2.953573
|
||
|
45 (A1)--V 2.237183 3.034508
|
||
|
Total kinetic energy from orbitals= 2.899409017575D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Si(29) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
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
|
||
|
--------------------------------------------------------
|
||
|
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
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Apr 5 17:18:27 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2Si1\LOOS\05-Apr-2
|
||
|
019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri
|
||
|
nt\\G2\\0,1\Si\X,1,1.\H,1,1.52561661,2,45.67372696\H,1,1.52561661,2,45
|
||
|
.67372696,3,180.,0\\Version=ES64L-G09RevD.01\State=1-A1\HF=-290.019134
|
||
|
1\MP2=-290.1195575\MP3=-290.1413694\PUHF=-290.0191341\PMP2-0=-290.1195
|
||
|
575\MP4SDQ=-290.1464201\CCSD=-290.1481795\CCSD(T)=-290.151165\RMSD=2.8
|
||
|
18e-09\PG=C02V [C2(Si1),SGV(H2)]\\@
|
||
|
|
||
|
|
||
|
The impersonal hand of government can
|
||
|
never replace the helping hand of a neighbor.
|
||
|
-- Hubert H. Humphrey
|
||
|
Job cpu time: 0 days 0 hours 0 minutes 26.5 seconds.
|
||
|
File lengths (MBytes): RWF= 57 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 17:18:28 2019.
|