3104 lines
197 KiB
Plaintext
3104 lines
197 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=SiH4.inp
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Output=SiH4.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-115107.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 115108.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 2.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Si
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H 1 R
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H 1 R 2 109.47122
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H 1 R 2 109.47122 3 120. 0
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H 1 R 2 109.47122 3 -120. 0
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Variables:
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R 1.48242
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3 tetrahedral angles replaced.
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NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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3 tetrahedral angles replaced.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5
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IAtWgt= 28 1 1 1 1
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AtmWgt= 27.9769284 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 14.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 1.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.000000
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2 1 0 0.000000 0.000000 1.482420
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3 1 0 1.397639 0.000000 -0.494140
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4 1 0 -0.698819 -1.210391 -0.494140
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5 1 0 -0.698819 1.210391 -0.494140
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 Si 0.000000
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2 H 1.482420 0.000000
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3 H 1.482420 2.420781 0.000000
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4 H 1.482420 2.420781 2.420781 0.000000
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5 H 1.482420 2.420781 2.420781 2.420781 0.000000
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Stoichiometry H4Si
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Framework group TD[O(Si),4C3(H)]
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Deg. of freedom 1
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Full point group TD NOp 24
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Largest Abelian subgroup D2 NOp 4
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Largest concise Abelian subgroup D2 NOp 4
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.000000
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2 1 0 0.855876 0.855876 0.855876
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3 1 0 -0.855876 -0.855876 0.855876
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4 1 0 -0.855876 0.855876 -0.855876
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5 1 0 0.855876 -0.855876 -0.855876
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---------------------------------------------------------------------
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Rotational constants (GHZ): 85.5698698 85.5698698 85.5698698
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Leave Link 202 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 10 primitive shells out of 81 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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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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 0.000000000000
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0.8230000000D-01 0.1000000000D+01
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Atom H2 Shell 12 S 3 bf 28 - 28 1.617370308717 1.617370308717 1.617370308717
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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 1.617370308717 1.617370308717 1.617370308717
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 14 S 1 bf 30 - 30 1.617370308717 1.617370308717 1.617370308717
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 31 - 33 1.617370308717 1.617370308717 1.617370308717
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 16 P 1 bf 34 - 36 1.617370308717 1.617370308717 1.617370308717
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0.1410000000D+00 0.1000000000D+01
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Atom H3 Shell 17 S 3 bf 37 - 37 -1.617370308717 -1.617370308717 1.617370308717
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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 -1.617370308717 -1.617370308717 1.617370308717
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 1 bf 39 - 39 -1.617370308717 -1.617370308717 1.617370308717
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 20 P 1 bf 40 - 42 -1.617370308717 -1.617370308717 1.617370308717
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 21 P 1 bf 43 - 45 -1.617370308717 -1.617370308717 1.617370308717
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0.1410000000D+00 0.1000000000D+01
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Atom H4 Shell 22 S 3 bf 46 - 46 -1.617370308717 1.617370308717 -1.617370308717
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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 H4 Shell 23 S 1 bf 47 - 47 -1.617370308717 1.617370308717 -1.617370308717
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0.1220000000D+00 0.1000000000D+01
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Atom H4 Shell 24 S 1 bf 48 - 48 -1.617370308717 1.617370308717 -1.617370308717
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0.2974000000D-01 0.1000000000D+01
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Atom H4 Shell 25 P 1 bf 49 - 51 -1.617370308717 1.617370308717 -1.617370308717
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0.7270000000D+00 0.1000000000D+01
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Atom H4 Shell 26 P 1 bf 52 - 54 -1.617370308717 1.617370308717 -1.617370308717
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0.1410000000D+00 0.1000000000D+01
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Atom H5 Shell 27 S 3 bf 55 - 55 1.617370308717 -1.617370308717 -1.617370308717
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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 H5 Shell 28 S 1 bf 56 - 56 1.617370308717 -1.617370308717 -1.617370308717
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0.1220000000D+00 0.1000000000D+01
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Atom H5 Shell 29 S 1 bf 57 - 57 1.617370308717 -1.617370308717 -1.617370308717
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0.2974000000D-01 0.1000000000D+01
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Atom H5 Shell 30 P 1 bf 58 - 60 1.617370308717 -1.617370308717 -1.617370308717
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0.7270000000D+00 0.1000000000D+01
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Atom H5 Shell 31 P 1 bf 61 - 63 1.617370308717 -1.617370308717 -1.617370308717
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0.1410000000D+00 0.1000000000D+01
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There are 20 symmetry adapted cartesian basis functions of A symmetry.
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There are 15 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 15 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 15 symmetry adapted cartesian basis functions of B3 symmetry.
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There are 18 symmetry adapted basis functions of A symmetry.
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There are 15 symmetry adapted basis functions of B1 symmetry.
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There are 15 symmetry adapted basis functions of B2 symmetry.
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There are 15 symmetry adapted basis functions of B3 symmetry.
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63 basis functions, 125 primitive gaussians, 65 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 21.3018226145 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= 5 NActive= 5 NUniq= 2 SFac= 4.00D+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 Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 1.1
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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= 63 RedAO= T EigKep= 3.80D-04 NBF= 18 15 15 15
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NBsUse= 63 1.00D-06 EigRej= -1.00D+00 NBFU= 18 15 15 15
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Leave Link 302 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 3.8
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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 Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 0.7
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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= -291.018596019029
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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) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
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Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1)
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(T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2)
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(T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2)
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(T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2)
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(T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (A1) (E)
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(E) (T2) (T2) (T2)
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The electronic state of the initial guess is 1-A1.
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Leave Link 401 at Thu Apr 4 19:45:07 2019, MaxMem= 13421772800 cpu: 4.7
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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=2941792.
|
|
IVT= 34193 IEndB= 34193 NGot= 13421772800 MDV= 13420714183
|
|
LenX= 13420714183 LenY= 13420709517
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 2016 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -291.218938207888
|
|
DIIS: error= 3.01D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -291.218938207888 IErMin= 1 ErrMin= 3.01D-02
|
|
ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-02 BMatP= 3.42D-02
|
|
IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.554 Goal= None Shift= 0.000
|
|
GapD= 0.554 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=7.81D-03 MaxDP=1.89D-01 OVMax= 4.44D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -291.242585940042 Delta-E= -0.023647732154 Rises=F Damp=F
|
|
DIIS: error= 2.45D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -291.242585940042 IErMin= 2 ErrMin= 2.45D-03
|
|
ErrMax= 2.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-04 BMatP= 3.42D-02
|
|
IDIUse=3 WtCom= 9.76D-01 WtEn= 2.45D-02
|
|
Coeff-Com: -0.576D-01 0.106D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.562D-01 0.106D+01
|
|
Gap= 0.523 Goal= None Shift= 0.000
|
|
RMSDP=1.40D-03 MaxDP=3.20D-02 DE=-2.36D-02 OVMax= 8.24D-03
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -291.243175301894 Delta-E= -0.000589361852 Rises=F Damp=F
|
|
DIIS: error= 7.52D-04 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -291.243175301894 IErMin= 3 ErrMin= 7.52D-04
|
|
ErrMax= 7.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-05 BMatP= 3.60D-04
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.52D-03
|
|
Coeff-Com: 0.610D-02-0.194D+00 0.119D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.605D-02-0.193D+00 0.119D+01
|
|
Gap= 0.521 Goal= None Shift= 0.000
|
|
RMSDP=3.37D-04 MaxDP=7.68D-03 DE=-5.89D-04 OVMax= 2.91D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -291.243219043501 Delta-E= -0.000043741607 Rises=F Damp=F
|
|
DIIS: error= 1.69D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -291.243219043501 IErMin= 4 ErrMin= 1.69D-04
|
|
ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 1.42D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03
|
|
Coeff-Com: 0.440D-03-0.240D-01-0.812D-01 0.110D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.439D-03-0.240D-01-0.810D-01 0.110D+01
|
|
Gap= 0.522 Goal= None Shift= 0.000
|
|
RMSDP=4.80D-05 MaxDP=1.07D-03 DE=-4.37D-05 OVMax= 7.24D-04
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -291.243221147403 Delta-E= -0.000002103902 Rises=F Damp=F
|
|
DIIS: error= 2.69D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -291.243221147403 IErMin= 5 ErrMin= 2.69D-05
|
|
ErrMax= 2.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 6.33D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.871D-04 0.867D-02-0.201D-01-0.191D+00 0.120D+01
|
|
Coeff: -0.871D-04 0.867D-02-0.201D-01-0.191D+00 0.120D+01
|
|
Gap= 0.522 Goal= None Shift= 0.000
|
|
RMSDP=5.72D-06 MaxDP=6.83D-05 DE=-2.10D-06 OVMax= 1.40D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -291.243221212883 Delta-E= -0.000000065480 Rises=F Damp=F
|
|
DIIS: error= 3.19D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -291.243221212883 IErMin= 6 ErrMin= 3.19D-06
|
|
ErrMax= 3.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 1.64D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.178D-04-0.173D-02 0.669D-02 0.222D-01-0.271D+00 0.124D+01
|
|
Coeff: 0.178D-04-0.173D-02 0.669D-02 0.222D-01-0.271D+00 0.124D+01
|
|
Gap= 0.522 Goal= None Shift= 0.000
|
|
RMSDP=1.85D-06 MaxDP=2.64D-05 DE=-6.55D-08 OVMax= 1.48D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -291.243221213769 Delta-E= -0.000000000886 Rises=F Damp=F
|
|
DIIS: error= 2.31D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -291.243221213769 IErMin= 7 ErrMin= 2.31D-07
|
|
ErrMax= 2.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-12 BMatP= 2.86D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.933D-06 0.170D-03-0.787D-03-0.134D-02 0.294D-01-0.195D+00
|
|
Coeff-Com: 0.117D+01
|
|
Coeff: -0.933D-06 0.170D-03-0.787D-03-0.134D-02 0.294D-01-0.195D+00
|
|
Coeff: 0.117D+01
|
|
Gap= 0.522 Goal= None Shift= 0.000
|
|
RMSDP=1.24D-07 MaxDP=1.59D-06 DE=-8.86D-10 OVMax= 1.09D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -291.243221213775 Delta-E= -0.000000000006 Rises=F Damp=F
|
|
DIIS: error= 1.24D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -291.243221213775 IErMin= 8 ErrMin= 1.24D-08
|
|
ErrMax= 1.24D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.68D-15 BMatP= 1.71D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.146D-06-0.131D-04 0.710D-04 0.504D-05-0.210D-02 0.164D-01
|
|
Coeff-Com: -0.133D+00 0.112D+01
|
|
Coeff: 0.146D-06-0.131D-04 0.710D-04 0.504D-05-0.210D-02 0.164D-01
|
|
Coeff: -0.133D+00 0.112D+01
|
|
Gap= 0.522 Goal= None Shift= 0.000
|
|
RMSDP=7.19D-09 MaxDP=6.41D-08 DE=-6.37D-12 OVMax= 5.57D-08
|
|
|
|
SCF Done: E(ROHF) = -291.243221214 A.U. after 8 cycles
|
|
NFock= 8 Conv=0.72D-08 -V/T= 2.0002
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.911756908893D+02 PE=-7.366220196004D+02 EE= 1.329012848828D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Thu Apr 4 19:45:08 2019, MaxMem= 13421772800 cpu: 11.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 24 NOp2=4 NOpUse= 24 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 2.04D-04
|
|
Largest core mixing into a valence orbital is 8.95D-05
|
|
Largest valence mixing into a core orbital is 2.04D-04
|
|
Largest core mixing into a valence orbital is 8.95D-05
|
|
Range of M.O.s used for correlation: 6 63
|
|
NBasis= 63 NAE= 9 NBE= 9 NFC= 5 NFV= 0
|
|
NROrb= 58 NOA= 4 NOB= 4 NVA= 54 NVB= 54
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.33054333D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.33054333D+02
|
|
|
|
Singles contribution to E2= -0.2379030351D-15
|
|
Leave Link 801 at Thu Apr 4 19:45:08 2019, MaxMem= 13421772800 cpu: 4.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 13421510737
|
|
LASXX= 91455 LTotXX= 91455 LenRXX= 188173
|
|
LTotAB= 96718 MaxLAS= 218544 LenRXY= 0
|
|
NonZer= 279628 LenScr= 786432 LnRSAI= 218544
|
|
LnScr1= 720896 LExtra= 0 Total= 1914045
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 4 LenV= 13421510737
|
|
LASXX= 91455 LTotXX= 91455 LenRXX= 175401
|
|
LTotAB= 83946 MaxLAS= 218544 LenRXY= 0
|
|
NonZer= 266856 LenScr= 786432 LnRSAI= 218544
|
|
LnScr1= 720896 LExtra= 0 Total= 1901273
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.3331196884D-02 E2= -0.6378841507D-02
|
|
alpha-beta T2 = 0.4631913695D-01 E2= -0.1089669596D+00
|
|
beta-beta T2 = 0.3331196884D-02 E2= -0.6378841507D-02
|
|
ANorm= 0.1026148883D+01
|
|
E2 = -0.1217246426D+00 EUMP2 = -0.29136494585640D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.29124322121D+03 E(PMP2)= -0.29136494586D+03
|
|
Leave Link 804 at Thu Apr 4 19:45:08 2019, MaxMem= 13421772800 cpu: 5.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 5 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2860557.
|
|
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= 2016 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= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.27934204D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.6405399D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1195309390
|
|
E3= -0.25700240D-01 EROMP3= -0.29139064610D+03
|
|
E4(SDQ)= -0.50622406D-02 ROMP4(SDQ)= -0.29139570834D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.11949068 E(Corr)= -291.36271189
|
|
NORM(A)= 0.10250806D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.5784232D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1263490801
|
|
DE(Corr)= -0.14479261 E(CORR)= -291.38801383 Delta=-2.53D-02
|
|
NORM(A)= 0.10281450D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.0815615D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1322502371
|
|
DE(Corr)= -0.14645821 E(CORR)= -291.38967942 Delta=-1.67D-03
|
|
NORM(A)= 0.10312282D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.6269362D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1474955532
|
|
DE(Corr)= -0.14804603 E(CORR)= -291.39126724 Delta=-1.59D-03
|
|
NORM(A)= 0.10401384D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.6162368D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1565209059
|
|
DE(Corr)= -0.15198486 E(CORR)= -291.39520607 Delta=-3.94D-03
|
|
NORM(A)= 0.10461709D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.3198116D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1534635716
|
|
DE(Corr)= -0.15425806 E(CORR)= -291.39747927 Delta=-2.27D-03
|
|
NORM(A)= 0.10440904D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 4.7790037D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1535000117
|
|
DE(Corr)= -0.15349136 E(CORR)= -291.39671257 Delta= 7.67D-04
|
|
NORM(A)= 0.10441233D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 9.6700270D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1535034023
|
|
DE(Corr)= -0.15350194 E(CORR)= -291.39672315 Delta=-1.06D-05
|
|
NORM(A)= 0.10441266D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.6724840D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1535025396
|
|
DE(Corr)= -0.15350279 E(CORR)= -291.39672401 Delta=-8.54D-07
|
|
NORM(A)= 0.10441261D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 5.8117189D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1535025693
|
|
DE(Corr)= -0.15350257 E(CORR)= -291.39672378 Delta= 2.21D-07
|
|
NORM(A)= 0.10441261D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.8331240D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1535025674
|
|
DE(Corr)= -0.15350257 E(CORR)= -291.39672378 Delta= 1.46D-09
|
|
NORM(A)= 0.10441261D+01
|
|
CI/CC converged in 11 iterations to DelEn= 1.46D-09 Conv= 1.00D-07 ErrA1= 1.83D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.02D-02
|
|
Time for triples= 3130.08 seconds.
|
|
T4(CCSD)= -0.29500382D-02
|
|
T5(CCSD)= 0.63679787D-04
|
|
CCSD(T)= -0.29139961014D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Thu Apr 4 19:47:32 2019, MaxMem= 13421772800 cpu: 3319.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
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Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
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**********************************************************************
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Population analysis using the SCF density.
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**********************************************************************
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Orbital symmetries:
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Occupied (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2)
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Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2)
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(T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2)
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(T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (A1) (T2)
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(T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2)
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(T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E)
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(A1) (T2) (T2) (T2)
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The electronic state is 1-A1.
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Alpha occ. eigenvalues -- -68.78485 -6.13317 -4.23919 -4.23919 -4.23919
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Alpha occ. eigenvalues -- -0.73259 -0.48457 -0.48457 -0.48457
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Alpha virt. eigenvalues -- 0.03723 0.06085 0.06085 0.06085 0.09081
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Alpha virt. eigenvalues -- 0.09081 0.09081 0.16643 0.19159 0.19159
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Alpha virt. eigenvalues -- 0.19159 0.19978 0.19978 0.28985 0.36112
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Alpha virt. eigenvalues -- 0.36112 0.36112 0.38129 0.38129 0.38129
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Alpha virt. eigenvalues -- 0.44421 0.44421 0.44421 0.50181 0.50181
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Alpha virt. eigenvalues -- 0.58114 0.58114 0.58114 0.61783 0.66062
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Alpha virt. eigenvalues -- 0.66062 0.66062 0.74047 0.84486 0.84486
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Alpha virt. eigenvalues -- 0.98612 0.98612 0.98612 1.09253 1.36380
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Alpha virt. eigenvalues -- 1.36380 1.36380 1.78873 1.78873 1.78873
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Alpha virt. eigenvalues -- 1.99802 1.99802 1.99802 2.14044 2.14044
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Alpha virt. eigenvalues -- 2.15406 2.30456 2.30456 2.30456
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Molecular Orbital Coefficients:
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1 2 3 4 5
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(A1)--O (A1)--O (T2)--O (T2)--O (T2)--O
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Eigenvalues -- -68.78485 -6.13317 -4.23919 -4.23919 -4.23919
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1 1 Si 1S 1.00084 -0.26459 0.00000 0.00000 0.00000
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2 2S -0.00308 1.03327 0.00000 0.00000 0.00000
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3 3S 0.00080 0.03703 0.00000 0.00000 0.00000
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4 4S -0.00064 -0.00820 0.00000 0.00000 0.00000
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5 5S 0.00092 0.02311 0.00000 0.00000 0.00000
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6 6PX 0.00000 0.00000 0.99424 0.00000 0.00000
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7 6PY 0.00000 0.00000 0.00000 0.99424 0.00000
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8 6PZ 0.00000 0.00000 0.00000 0.00000 0.99424
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9 7PX 0.00000 0.00000 0.02077 0.00000 0.00000
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10 7PY 0.00000 0.00000 0.00000 0.02077 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 0.02077
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12 8PX 0.00000 0.00000 0.00646 0.00000 0.00000
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13 8PY 0.00000 0.00000 0.00000 0.00646 0.00000
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14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00646
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15 9PX 0.00000 0.00000 0.00166 0.00000 0.00000
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16 9PY 0.00000 0.00000 0.00000 0.00166 0.00000
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17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00166
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|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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19 10D+1 0.00000 0.00000 0.00000 0.00091 0.00000
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|
20 10D-1 0.00000 0.00000 0.00091 0.00000 0.00000
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|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00091
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|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
24 11D+1 0.00000 0.00000 0.00000 0.00210 0.00000
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|
25 11D-1 0.00000 0.00000 0.00210 0.00000 0.00000
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|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00210
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|
28 2 H 1S -0.00003 0.00000 0.00108 0.00108 0.00108
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|
29 2S -0.00002 -0.00373 -0.00702 -0.00702 -0.00702
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|
30 3S -0.00018 -0.00454 -0.00187 -0.00187 -0.00187
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|
31 4PX 0.00003 0.00011 -0.00028 -0.00033 -0.00033
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|
32 4PY 0.00003 0.00011 -0.00033 -0.00028 -0.00033
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|
33 4PZ 0.00003 0.00011 -0.00033 -0.00033 -0.00028
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|
34 5PX 0.00002 0.00136 0.00129 0.00187 0.00187
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|
35 5PY 0.00002 0.00136 0.00187 0.00129 0.00187
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|
36 5PZ 0.00002 0.00136 0.00187 0.00187 0.00129
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|
37 3 H 1S -0.00003 0.00000 -0.00108 -0.00108 0.00108
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|
38 2S -0.00002 -0.00373 0.00702 0.00702 -0.00702
|
|
39 3S -0.00018 -0.00454 0.00187 0.00187 -0.00187
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|
40 4PX -0.00003 -0.00011 -0.00028 -0.00033 0.00033
|
|
41 4PY -0.00003 -0.00011 -0.00033 -0.00028 0.00033
|
|
42 4PZ 0.00003 0.00011 0.00033 0.00033 -0.00028
|
|
43 5PX -0.00002 -0.00136 0.00129 0.00187 -0.00187
|
|
44 5PY -0.00002 -0.00136 0.00187 0.00129 -0.00187
|
|
45 5PZ 0.00002 0.00136 -0.00187 -0.00187 0.00129
|
|
46 4 H 1S -0.00003 0.00000 -0.00108 0.00108 -0.00108
|
|
47 2S -0.00002 -0.00373 0.00702 -0.00702 0.00702
|
|
48 3S -0.00018 -0.00454 0.00187 -0.00187 0.00187
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|
49 4PX -0.00003 -0.00011 -0.00028 0.00033 -0.00033
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|
50 4PY 0.00003 0.00011 0.00033 -0.00028 0.00033
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|
51 4PZ -0.00003 -0.00011 -0.00033 0.00033 -0.00028
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|
52 5PX -0.00002 -0.00136 0.00129 -0.00187 0.00187
|
|
53 5PY 0.00002 0.00136 -0.00187 0.00129 -0.00187
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|
54 5PZ -0.00002 -0.00136 0.00187 -0.00187 0.00129
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|
55 5 H 1S -0.00003 0.00000 0.00108 -0.00108 -0.00108
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|
56 2S -0.00002 -0.00373 -0.00702 0.00702 0.00702
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|
57 3S -0.00018 -0.00454 -0.00187 0.00187 0.00187
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|
58 4PX 0.00003 0.00011 -0.00028 0.00033 0.00033
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|
59 4PY -0.00003 -0.00011 0.00033 -0.00028 -0.00033
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|
60 4PZ -0.00003 -0.00011 0.00033 -0.00033 -0.00028
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|
61 5PX 0.00002 0.00136 0.00129 -0.00187 -0.00187
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|
62 5PY -0.00002 -0.00136 -0.00187 0.00129 0.00187
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|
63 5PZ -0.00002 -0.00136 -0.00187 0.00187 0.00129
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6 7 8 9 10
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(A1)--O (T2)--O (T2)--O (T2)--O (A1)--V
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Eigenvalues -- -0.73259 -0.48457 -0.48457 -0.48457 0.03723
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1 1 Si 1S 0.05563 0.00000 0.00000 0.00000 0.01561
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2 2S -0.22493 0.00000 0.00000 0.00000 -0.01908
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|
3 3S 0.40742 0.00000 0.00000 0.00000 0.22517
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|
4 4S 0.16380 0.00000 0.00000 0.00000 -0.99511
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|
5 5S -0.01956 0.00000 0.00000 0.00000 5.44390
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|
6 6PX 0.00000 -0.15937 0.00000 0.00000 0.00000
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|
7 6PY 0.00000 0.00000 -0.15937 0.00000 0.00000
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|
8 6PZ 0.00000 0.00000 0.00000 -0.15937 0.00000
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|
9 7PX 0.00000 0.33433 0.00000 0.00000 0.00000
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|
10 7PY 0.00000 0.00000 0.33433 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.33433 0.00000
|
|
12 8PX 0.00000 0.19797 0.00000 0.00000 0.00000
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|
13 8PY 0.00000 0.00000 0.19797 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.19797 0.00000
|
|
15 9PX 0.00000 -0.01201 0.00000 0.00000 0.00000
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|
16 9PY 0.00000 0.00000 -0.01201 0.00000 0.00000
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|
17 9PZ 0.00000 0.00000 0.00000 -0.01201 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
19 10D+1 0.00000 0.00000 0.09165 0.00000 0.00000
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|
20 10D-1 0.00000 0.09165 0.00000 0.00000 0.00000
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|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.09165 0.00000
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|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.01873 0.00000 0.00000
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|
25 11D-1 0.00000 0.01873 0.00000 0.00000 0.00000
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|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
27 11D-2 0.00000 0.00000 0.00000 0.01873 0.00000
|
|
28 2 H 1S 0.17326 0.22308 0.22308 0.22308 0.00208
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|
29 2S 0.07776 0.10961 0.10961 0.10961 0.13943
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|
30 3S 0.00439 0.00897 0.00897 0.00897 -1.60927
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|
31 4PX -0.00998 -0.00366 -0.00852 -0.00852 -0.00299
|
|
32 4PY -0.00998 -0.00852 -0.00366 -0.00852 -0.00299
|
|
33 4PZ -0.00998 -0.00852 -0.00852 -0.00366 -0.00299
|
|
34 5PX -0.00503 -0.00084 0.00202 0.00202 -0.03984
|
|
35 5PY -0.00503 0.00202 -0.00084 0.00202 -0.03984
|
|
36 5PZ -0.00503 0.00202 0.00202 -0.00084 -0.03984
|
|
37 3 H 1S 0.17326 -0.22308 -0.22308 0.22308 0.00208
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|
38 2S 0.07776 -0.10961 -0.10961 0.10961 0.13943
|
|
39 3S 0.00439 -0.00897 -0.00897 0.00897 -1.60927
|
|
40 4PX 0.00998 -0.00366 -0.00852 0.00852 0.00299
|
|
41 4PY 0.00998 -0.00852 -0.00366 0.00852 0.00299
|
|
42 4PZ -0.00998 0.00852 0.00852 -0.00366 -0.00299
|
|
43 5PX 0.00503 -0.00084 0.00202 -0.00202 0.03984
|
|
44 5PY 0.00503 0.00202 -0.00084 -0.00202 0.03984
|
|
45 5PZ -0.00503 -0.00202 -0.00202 -0.00084 -0.03984
|
|
46 4 H 1S 0.17326 -0.22308 0.22308 -0.22308 0.00208
|
|
47 2S 0.07776 -0.10961 0.10961 -0.10961 0.13943
|
|
48 3S 0.00439 -0.00897 0.00897 -0.00897 -1.60927
|
|
49 4PX 0.00998 -0.00366 0.00852 -0.00852 0.00299
|
|
50 4PY -0.00998 0.00852 -0.00366 0.00852 -0.00299
|
|
51 4PZ 0.00998 -0.00852 0.00852 -0.00366 0.00299
|
|
52 5PX 0.00503 -0.00084 -0.00202 0.00202 0.03984
|
|
53 5PY -0.00503 -0.00202 -0.00084 -0.00202 -0.03984
|
|
54 5PZ 0.00503 0.00202 -0.00202 -0.00084 0.03984
|
|
55 5 H 1S 0.17326 0.22308 -0.22308 -0.22308 0.00208
|
|
56 2S 0.07776 0.10961 -0.10961 -0.10961 0.13943
|
|
57 3S 0.00439 0.00897 -0.00897 -0.00897 -1.60927
|
|
58 4PX -0.00998 -0.00366 0.00852 0.00852 -0.00299
|
|
59 4PY 0.00998 0.00852 -0.00366 -0.00852 0.00299
|
|
60 4PZ 0.00998 0.00852 -0.00852 -0.00366 0.00299
|
|
61 5PX -0.00503 -0.00084 -0.00202 -0.00202 -0.03984
|
|
62 5PY 0.00503 -0.00202 -0.00084 0.00202 0.03984
|
|
63 5PZ 0.00503 -0.00202 0.00202 -0.00084 0.03984
|
|
11 12 13 14 15
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(T2)--V (T2)--V (T2)--V (T2)--V (T2)--V
|
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Eigenvalues -- 0.06085 0.06085 0.06085 0.09081 0.09081
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00807 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00807 0.00000 0.04869
|
|
8 6PZ 0.00807 0.00000 0.00000 0.04869 0.00000
|
|
9 7PX 0.00000 -0.02993 0.00000 0.00000 0.00000
|
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10 7PY 0.00000 0.00000 -0.02993 0.00000 -0.15107
|
|
11 7PZ -0.02993 0.00000 0.00000 -0.15107 0.00000
|
|
12 8PX 0.00000 -0.57062 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -0.57062 0.00000 -1.47507
|
|
14 8PZ -0.57062 0.00000 0.00000 -1.47507 0.00000
|
|
15 9PX 0.00000 2.45114 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 2.45114 0.00000 -2.76205
|
|
17 9PZ 2.45114 0.00000 0.00000 -2.76205 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.08587 0.00000 -0.02568
|
|
20 10D-1 0.00000 -0.08587 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 -0.08587 0.00000 0.00000 -0.02568 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.00978 0.00000 -0.38091
|
|
25 11D-1 0.00000 -0.00978 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.00978 0.00000 0.00000 -0.38091 0.00000
|
|
28 2 H 1S -0.04118 -0.04118 -0.04118 -0.01189 -0.01189
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|
29 2S 0.16008 0.16008 0.16008 0.61383 0.61383
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|
30 3S -1.39400 -1.39400 -1.39400 3.59139 3.59139
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|
31 4PX -0.00089 0.00226 -0.00089 0.00579 0.00579
|
|
32 4PY -0.00089 -0.00089 0.00226 0.00579 0.00081
|
|
33 4PZ 0.00226 -0.00089 -0.00089 0.00081 0.00579
|
|
34 5PX -0.06582 -0.01680 -0.06582 -0.14208 -0.14208
|
|
35 5PY -0.06582 -0.06582 -0.01680 -0.14208 -0.09114
|
|
36 5PZ -0.01680 -0.06582 -0.06582 -0.09114 -0.14208
|
|
37 3 H 1S -0.04118 0.04118 0.04118 -0.01189 0.01189
|
|
38 2S 0.16008 -0.16008 -0.16008 0.61383 -0.61383
|
|
39 3S -1.39400 1.39400 1.39400 3.59139 -3.59139
|
|
40 4PX 0.00089 0.00226 -0.00089 -0.00579 0.00579
|
|
41 4PY 0.00089 -0.00089 0.00226 -0.00579 0.00081
|
|
42 4PZ 0.00226 0.00089 0.00089 0.00081 -0.00579
|
|
43 5PX 0.06582 -0.01680 -0.06582 0.14208 -0.14208
|
|
44 5PY 0.06582 -0.06582 -0.01680 0.14208 -0.09114
|
|
45 5PZ -0.01680 0.06582 0.06582 -0.09114 0.14208
|
|
46 4 H 1S 0.04118 0.04118 -0.04118 0.01189 -0.01189
|
|
47 2S -0.16008 -0.16008 0.16008 -0.61383 0.61383
|
|
48 3S 1.39400 1.39400 -1.39400 -3.59139 3.59139
|
|
49 4PX -0.00089 0.00226 0.00089 0.00579 -0.00579
|
|
50 4PY 0.00089 0.00089 0.00226 -0.00579 0.00081
|
|
51 4PZ 0.00226 -0.00089 0.00089 0.00081 -0.00579
|
|
52 5PX -0.06582 -0.01680 0.06582 -0.14208 0.14208
|
|
53 5PY 0.06582 0.06582 -0.01680 0.14208 -0.09114
|
|
54 5PZ -0.01680 -0.06582 0.06582 -0.09114 0.14208
|
|
55 5 H 1S 0.04118 -0.04118 0.04118 0.01189 0.01189
|
|
56 2S -0.16008 0.16008 -0.16008 -0.61383 -0.61383
|
|
57 3S 1.39400 -1.39400 1.39400 -3.59139 -3.59139
|
|
58 4PX 0.00089 0.00226 0.00089 -0.00579 -0.00579
|
|
59 4PY -0.00089 0.00089 0.00226 0.00579 0.00081
|
|
60 4PZ 0.00226 0.00089 -0.00089 0.00081 0.00579
|
|
61 5PX 0.06582 -0.01680 0.06582 0.14208 0.14208
|
|
62 5PY -0.06582 0.06582 -0.01680 -0.14208 -0.09114
|
|
63 5PZ -0.01680 0.06582 -0.06582 -0.09114 -0.14208
|
|
16 17 18 19 20
|
|
(T2)--V (A1)--V (T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.09081 0.16643 0.19159 0.19159 0.19159
|
|
1 1 Si 1S 0.00000 -0.02145 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.22302 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.10019 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -5.15129 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 12.06502 0.00000 0.00000 0.00000
|
|
6 6PX 0.04869 0.00000 0.00000 0.00000 0.08415
|
|
7 6PY 0.00000 0.00000 0.00000 0.08415 0.00000
|
|
8 6PZ 0.00000 0.00000 0.08415 0.00000 0.00000
|
|
9 7PX -0.15107 0.00000 0.00000 0.00000 -0.15431
|
|
10 7PY 0.00000 0.00000 0.00000 -0.15431 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.15431 0.00000 0.00000
|
|
12 8PX -1.47507 0.00000 0.00000 0.00000 -0.19173
|
|
13 8PY 0.00000 0.00000 0.00000 -0.19173 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.19173 0.00000 0.00000
|
|
15 9PX -2.76205 0.00000 0.00000 0.00000 2.36938
|
|
16 9PY 0.00000 0.00000 0.00000 2.36938 0.00000
|
|
17 9PZ 0.00000 0.00000 2.36938 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 0.11493 0.00000
|
|
20 10D-1 -0.02568 0.00000 0.00000 0.00000 0.11493
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.11493 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 0.90322 0.00000
|
|
25 11D-1 -0.38091 0.00000 0.00000 0.00000 0.90322
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.90322 0.00000 0.00000
|
|
28 2 H 1S -0.01189 0.01477 0.10173 0.10173 0.10173
|
|
29 2S 0.61383 0.55609 -0.12002 -0.12002 -0.12002
|
|
30 3S 3.59139 -2.57507 -2.25516 -2.25516 -2.25516
|
|
31 4PX 0.00081 0.00692 0.00192 0.00192 -0.01247
|
|
32 4PY 0.00579 0.00692 0.00192 -0.01247 0.00192
|
|
33 4PZ 0.00579 0.00692 -0.01247 0.00192 0.00192
|
|
34 5PX -0.09114 -0.15652 0.05762 0.05762 0.03769
|
|
35 5PY -0.14208 -0.15652 0.05762 0.03769 0.05762
|
|
36 5PZ -0.14208 -0.15652 0.03769 0.05762 0.05762
|
|
37 3 H 1S 0.01189 0.01477 0.10173 -0.10173 -0.10173
|
|
38 2S -0.61383 0.55609 -0.12002 0.12002 0.12002
|
|
39 3S -3.59139 -2.57507 -2.25516 2.25516 2.25516
|
|
40 4PX 0.00081 -0.00692 -0.00192 0.00192 -0.01247
|
|
41 4PY 0.00579 -0.00692 -0.00192 -0.01247 0.00192
|
|
42 4PZ -0.00579 0.00692 -0.01247 -0.00192 -0.00192
|
|
43 5PX -0.09114 0.15652 -0.05762 0.05762 0.03769
|
|
44 5PY -0.14208 0.15652 -0.05762 0.03769 0.05762
|
|
45 5PZ 0.14208 -0.15652 0.03769 -0.05762 -0.05762
|
|
46 4 H 1S 0.01189 0.01477 -0.10173 0.10173 -0.10173
|
|
47 2S -0.61383 0.55609 0.12002 -0.12002 0.12002
|
|
48 3S -3.59139 -2.57507 2.25516 -2.25516 2.25516
|
|
49 4PX 0.00081 -0.00692 0.00192 -0.00192 -0.01247
|
|
50 4PY -0.00579 0.00692 -0.00192 -0.01247 -0.00192
|
|
51 4PZ 0.00579 -0.00692 -0.01247 -0.00192 0.00192
|
|
52 5PX -0.09114 0.15652 0.05762 -0.05762 0.03769
|
|
53 5PY 0.14208 -0.15652 -0.05762 0.03769 -0.05762
|
|
54 5PZ -0.14208 0.15652 0.03769 -0.05762 0.05762
|
|
55 5 H 1S -0.01189 0.01477 -0.10173 -0.10173 0.10173
|
|
56 2S 0.61383 0.55609 0.12002 0.12002 -0.12002
|
|
57 3S 3.59139 -2.57507 2.25516 2.25516 -2.25516
|
|
58 4PX 0.00081 0.00692 -0.00192 -0.00192 -0.01247
|
|
59 4PY -0.00579 -0.00692 0.00192 -0.01247 -0.00192
|
|
60 4PZ -0.00579 -0.00692 -0.01247 0.00192 -0.00192
|
|
61 5PX -0.09114 -0.15652 -0.05762 -0.05762 0.03769
|
|
62 5PY 0.14208 0.15652 0.05762 0.03769 -0.05762
|
|
63 5PZ 0.14208 0.15652 0.03769 0.05762 -0.05762
|
|
21 22 23 24 25
|
|
(E)--V (E)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.19978 0.19978 0.28985 0.36112 0.36112
|
|
1 1 Si 1S 0.00000 0.00000 0.03322 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.15455 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.25801 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.85391 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 5.48902 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.08740 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.08740
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.12318 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.12318
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 7.10826 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 7.10826
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.86259 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.86259
|
|
18 10D 0 0.09387 -0.03051 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.16190 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.03051 0.09387 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.16190
|
|
23 11D 0 1.44868 -0.47080 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 2.43186 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.47080 1.44868 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 2.43186
|
|
28 2 H 1S 0.00000 0.00000 -0.14446 -0.04616 -0.04616
|
|
29 2S 0.00000 0.00000 -0.43154 -4.03420 -4.03420
|
|
30 3S 0.00000 0.00000 -0.90843 -1.77582 -1.77582
|
|
31 4PX -0.00367 0.01725 0.00546 0.00546 0.00546
|
|
32 4PY -0.01311 -0.01180 0.00546 0.00829 0.00546
|
|
33 4PZ 0.01677 -0.00545 0.00546 0.00546 0.00829
|
|
34 5PX 0.05089 -0.23948 -0.27367 0.72368 0.72368
|
|
35 5PY 0.18195 0.16381 -0.27367 0.50768 0.72368
|
|
36 5PZ -0.23284 0.07567 -0.27367 0.72368 0.50768
|
|
37 3 H 1S 0.00000 0.00000 -0.14446 0.04616 -0.04616
|
|
38 2S 0.00000 0.00000 -0.43154 4.03420 -4.03420
|
|
39 3S 0.00000 0.00000 -0.90843 1.77582 -1.77582
|
|
40 4PX 0.00367 -0.01725 -0.00546 0.00546 -0.00546
|
|
41 4PY 0.01311 0.01180 -0.00546 0.00829 -0.00546
|
|
42 4PZ 0.01677 -0.00545 0.00546 -0.00546 0.00829
|
|
43 5PX -0.05089 0.23948 0.27367 0.72368 -0.72368
|
|
44 5PY -0.18195 -0.16381 0.27367 0.50768 -0.72368
|
|
45 5PZ -0.23284 0.07567 -0.27367 -0.72368 0.50768
|
|
46 4 H 1S 0.00000 0.00000 -0.14446 -0.04616 0.04616
|
|
47 2S 0.00000 0.00000 -0.43154 -4.03420 4.03420
|
|
48 3S 0.00000 0.00000 -0.90843 -1.77582 1.77582
|
|
49 4PX 0.00367 -0.01725 -0.00546 -0.00546 0.00546
|
|
50 4PY -0.01311 -0.01180 0.00546 0.00829 -0.00546
|
|
51 4PZ -0.01677 0.00545 -0.00546 -0.00546 0.00829
|
|
52 5PX -0.05089 0.23948 0.27367 -0.72368 0.72368
|
|
53 5PY 0.18195 0.16381 -0.27367 0.50768 -0.72368
|
|
54 5PZ 0.23284 -0.07567 0.27367 -0.72368 0.50768
|
|
55 5 H 1S 0.00000 0.00000 -0.14446 0.04616 0.04616
|
|
56 2S 0.00000 0.00000 -0.43154 4.03420 4.03420
|
|
57 3S 0.00000 0.00000 -0.90843 1.77582 1.77582
|
|
58 4PX -0.00367 0.01725 0.00546 -0.00546 -0.00546
|
|
59 4PY 0.01311 0.01180 -0.00546 0.00829 0.00546
|
|
60 4PZ -0.01677 0.00545 -0.00546 0.00546 0.00829
|
|
61 5PX 0.05089 -0.23948 -0.27367 -0.72368 -0.72368
|
|
62 5PY -0.18195 -0.16381 0.27367 0.50768 0.72368
|
|
63 5PZ 0.23284 -0.07567 0.27367 0.72368 0.50768
|
|
26 27 28 29 30
|
|
(T2)--V (T2)--V (T2)--V (T2)--V (T1)--V
|
|
Eigenvalues -- 0.36112 0.38129 0.38129 0.38129 0.44421
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.08740 0.00000 0.00000 -0.10650 0.00000
|
|
7 6PY 0.00000 -0.10650 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.10650 0.00000 0.00000
|
|
9 7PX -0.12318 0.00000 0.00000 0.23314 0.00000
|
|
10 7PY 0.00000 0.23314 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.23314 0.00000 0.00000
|
|
12 8PX 7.10826 0.00000 0.00000 1.70650 0.00000
|
|
13 8PY 0.00000 1.70650 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 1.70650 0.00000 0.00000
|
|
15 9PX 0.86259 0.00000 0.00000 0.84281 0.00000
|
|
16 9PY 0.00000 0.84281 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.84281 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.06845 0.00000 0.00000 0.00000
|
|
20 10D-1 0.16190 0.00000 0.00000 -0.06845 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.06845 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 2.49637 0.00000 0.00000 0.00000
|
|
25 11D-1 2.43186 0.00000 0.00000 2.49637 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 2.49637 0.00000 0.00000
|
|
28 2 H 1S -0.04616 -0.01845 -0.01845 -0.01845 0.00000
|
|
29 2S -4.03420 -1.84731 -1.84731 -1.84731 0.00000
|
|
30 3S -1.77582 -0.54172 -0.54172 -0.54172 0.00000
|
|
31 4PX 0.00829 0.00581 0.00581 0.00074 -0.01191
|
|
32 4PY 0.00546 0.00074 0.00581 0.00581 0.00000
|
|
33 4PZ 0.00546 0.00581 0.00074 0.00581 0.01191
|
|
34 5PX 0.50768 -0.31752 -0.31752 0.12358 0.54558
|
|
35 5PY 0.72368 0.12358 -0.31752 -0.31752 0.00000
|
|
36 5PZ 0.72368 -0.31752 0.12358 -0.31752 -0.54558
|
|
37 3 H 1S 0.04616 0.01845 -0.01845 0.01845 0.00000
|
|
38 2S 4.03420 1.84731 -1.84731 1.84731 0.00000
|
|
39 3S 1.77582 0.54172 -0.54172 0.54172 0.00000
|
|
40 4PX 0.00829 0.00581 -0.00581 0.00074 -0.01191
|
|
41 4PY 0.00546 0.00074 -0.00581 0.00581 0.00000
|
|
42 4PZ -0.00546 -0.00581 0.00074 -0.00581 -0.01191
|
|
43 5PX 0.50768 -0.31752 0.31752 0.12358 0.54558
|
|
44 5PY 0.72368 0.12358 0.31752 -0.31752 0.00000
|
|
45 5PZ -0.72368 0.31752 0.12358 0.31752 0.54558
|
|
46 4 H 1S 0.04616 -0.01845 0.01845 0.01845 0.00000
|
|
47 2S 4.03420 -1.84731 1.84731 1.84731 0.00000
|
|
48 3S 1.77582 -0.54172 0.54172 0.54172 0.00000
|
|
49 4PX 0.00829 -0.00581 0.00581 0.00074 0.01191
|
|
50 4PY -0.00546 0.00074 -0.00581 -0.00581 0.00000
|
|
51 4PZ 0.00546 -0.00581 0.00074 0.00581 -0.01191
|
|
52 5PX 0.50768 0.31752 -0.31752 0.12358 -0.54558
|
|
53 5PY -0.72368 0.12358 0.31752 0.31752 0.00000
|
|
54 5PZ 0.72368 0.31752 0.12358 -0.31752 0.54558
|
|
55 5 H 1S -0.04616 0.01845 0.01845 -0.01845 0.00000
|
|
56 2S -4.03420 1.84731 1.84731 -1.84731 0.00000
|
|
57 3S -1.77582 0.54172 0.54172 -0.54172 0.00000
|
|
58 4PX 0.00829 -0.00581 -0.00581 0.00074 0.01191
|
|
59 4PY -0.00546 0.00074 0.00581 -0.00581 0.00000
|
|
60 4PZ -0.00546 0.00581 0.00074 -0.00581 0.01191
|
|
61 5PX 0.50768 0.31752 0.31752 0.12358 -0.54558
|
|
62 5PY -0.72368 0.12358 -0.31752 0.31752 0.00000
|
|
63 5PZ -0.72368 -0.31752 0.12358 0.31752 -0.54558
|
|
31 32 33 34 35
|
|
(T1)--V (T1)--V (E)--V (E)--V (T2)--V
|
|
Eigenvalues -- 0.44421 0.44421 0.50181 0.50181 0.58114
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.01441
|
|
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 -0.01540
|
|
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 7.28695
|
|
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 -0.27126
|
|
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 -0.30581 0.07820 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 0.12529
|
|
21 10D+2 0.00000 0.00000 -0.07820 -0.30581 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 2.79005 -0.71347 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 0.55389
|
|
26 11D+2 0.00000 0.00000 0.71347 2.79005 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00816
|
|
29 2S 0.00000 0.00000 0.00000 0.00000 -3.00057
|
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.13858
|
|
31 4PX 0.00000 -0.01191 -0.00400 0.01428 0.02968
|
|
32 4PY -0.01191 0.01191 -0.01036 -0.01060 -0.00374
|
|
33 4PZ 0.01191 0.00000 0.01436 -0.00367 -0.00374
|
|
34 5PX 0.00000 0.54558 0.30835 -1.10027 -1.08297
|
|
35 5PY 0.54558 -0.54558 0.79868 0.81718 0.66455
|
|
36 5PZ -0.54558 0.00000 -1.10704 0.28309 0.66455
|
|
37 3 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00816
|
|
38 2S 0.00000 0.00000 0.00000 0.00000 3.00057
|
|
39 3S 0.00000 0.00000 0.00000 0.00000 -0.13858
|
|
40 4PX 0.00000 0.01191 0.00400 -0.01428 0.02968
|
|
41 4PY -0.01191 -0.01191 0.01036 0.01060 -0.00374
|
|
42 4PZ -0.01191 0.00000 0.01436 -0.00367 0.00374
|
|
43 5PX 0.00000 -0.54558 -0.30835 1.10027 -1.08297
|
|
44 5PY 0.54558 0.54558 -0.79868 -0.81718 0.66455
|
|
45 5PZ 0.54558 0.00000 -1.10704 0.28309 -0.66455
|
|
46 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00816
|
|
47 2S 0.00000 0.00000 0.00000 0.00000 3.00057
|
|
48 3S 0.00000 0.00000 0.00000 0.00000 -0.13858
|
|
49 4PX 0.00000 -0.01191 0.00400 -0.01428 0.02968
|
|
50 4PY 0.01191 -0.01191 -0.01036 -0.01060 0.00374
|
|
51 4PZ 0.01191 0.00000 -0.01436 0.00367 -0.00374
|
|
52 5PX 0.00000 0.54558 -0.30835 1.10027 -1.08297
|
|
53 5PY -0.54558 0.54558 0.79868 0.81718 -0.66455
|
|
54 5PZ -0.54558 0.00000 1.10704 -0.28309 0.66455
|
|
55 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00816
|
|
56 2S 0.00000 0.00000 0.00000 0.00000 -3.00057
|
|
57 3S 0.00000 0.00000 0.00000 0.00000 0.13858
|
|
58 4PX 0.00000 0.01191 -0.00400 0.01428 0.02968
|
|
59 4PY 0.01191 0.01191 0.01036 0.01060 0.00374
|
|
60 4PZ -0.01191 0.00000 -0.01436 0.00367 0.00374
|
|
61 5PX 0.00000 -0.54558 0.30835 -1.10027 -1.08297
|
|
62 5PY -0.54558 -0.54558 -0.79868 -0.81718 -0.66455
|
|
63 5PZ 0.54558 0.00000 1.10704 -0.28309 -0.66455
|
|
36 37 38 39 40
|
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.58114 0.58114 0.61783 0.66062 0.66062
|
|
1 1 Si 1S 0.00000 0.00000 -0.02798 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.49760 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -1.49012 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 33.05433 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -10.75022 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.01441 0.00000 0.00000 0.00000 0.18308
|
|
8 6PZ 0.00000 -0.01441 0.00000 0.18308 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY -0.01540 0.00000 0.00000 0.00000 -0.84231
|
|
11 7PZ 0.00000 -0.01540 0.00000 -0.84231 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 7.28695 0.00000 0.00000 0.00000 1.24203
|
|
14 8PZ 0.00000 7.28695 0.00000 1.24203 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -0.27126 0.00000 0.00000 0.00000 -1.04037
|
|
17 9PZ 0.00000 -0.27126 0.00000 -1.04037 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.12529 0.00000 0.00000 0.00000 0.91355
|
|
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 0.12529 0.00000 0.91355 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.55389 0.00000 0.00000 0.00000 0.19835
|
|
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 0.55389 0.00000 0.19835 0.00000
|
|
28 2 H 1S 0.00816 0.00816 -0.19676 0.12355 0.12355
|
|
29 2S -3.00057 -3.00057 -7.83524 -0.87352 -0.87352
|
|
30 3S 0.13858 0.13858 1.84471 1.02147 1.02147
|
|
31 4PX -0.00374 -0.00374 -0.00835 0.04038 0.04038
|
|
32 4PY 0.02968 -0.00374 -0.00835 0.04038 0.01546
|
|
33 4PZ -0.00374 0.02968 -0.00835 0.01546 0.04038
|
|
34 5PX 0.66455 0.66455 1.88215 -0.20526 -0.20526
|
|
35 5PY -1.08297 0.66455 1.88215 -0.20526 0.09563
|
|
36 5PZ 0.66455 -1.08297 1.88215 0.09563 -0.20526
|
|
37 3 H 1S -0.00816 0.00816 -0.19676 0.12355 -0.12355
|
|
38 2S 3.00057 -3.00057 -7.83524 -0.87352 0.87352
|
|
39 3S -0.13858 0.13858 1.84471 1.02147 -1.02147
|
|
40 4PX -0.00374 0.00374 0.00835 -0.04038 0.04038
|
|
41 4PY 0.02968 0.00374 0.00835 -0.04038 0.01546
|
|
42 4PZ 0.00374 0.02968 -0.00835 0.01546 -0.04038
|
|
43 5PX 0.66455 -0.66455 -1.88215 0.20526 -0.20526
|
|
44 5PY -1.08297 -0.66455 -1.88215 0.20526 0.09563
|
|
45 5PZ -0.66455 -1.08297 1.88215 0.09563 0.20526
|
|
46 4 H 1S 0.00816 -0.00816 -0.19676 -0.12355 0.12355
|
|
47 2S -3.00057 3.00057 -7.83524 0.87352 -0.87352
|
|
48 3S 0.13858 -0.13858 1.84471 -1.02147 1.02147
|
|
49 4PX 0.00374 -0.00374 0.00835 0.04038 -0.04038
|
|
50 4PY 0.02968 0.00374 -0.00835 -0.04038 0.01546
|
|
51 4PZ 0.00374 0.02968 0.00835 0.01546 -0.04038
|
|
52 5PX -0.66455 0.66455 -1.88215 -0.20526 0.20526
|
|
53 5PY -1.08297 -0.66455 1.88215 0.20526 0.09563
|
|
54 5PZ -0.66455 -1.08297 -1.88215 0.09563 0.20526
|
|
55 5 H 1S -0.00816 -0.00816 -0.19676 -0.12355 -0.12355
|
|
56 2S 3.00057 3.00057 -7.83524 0.87352 0.87352
|
|
57 3S -0.13858 -0.13858 1.84471 -1.02147 -1.02147
|
|
58 4PX 0.00374 0.00374 -0.00835 -0.04038 -0.04038
|
|
59 4PY 0.02968 -0.00374 0.00835 0.04038 0.01546
|
|
60 4PZ -0.00374 0.02968 0.00835 0.01546 0.04038
|
|
61 5PX -0.66455 -0.66455 1.88215 0.20526 0.20526
|
|
62 5PY -1.08297 0.66455 -1.88215 -0.20526 0.09563
|
|
63 5PZ 0.66455 -1.08297 -1.88215 0.09563 -0.20526
|
|
41 42 43 44 45
|
|
(T2)--V (A1)--V (E)--V (E)--V (T2)--V
|
|
Eigenvalues -- 0.66062 0.74047 0.84486 0.84486 0.98612
|
|
1 1 Si 1S 0.00000 0.10614 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.35446 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 2.67538 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.91938 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 3.85229 0.00000 0.00000 0.00000
|
|
6 6PX 0.18308 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.25435
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.84231 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 1.77261
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 1.24203 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 6.25815
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -1.04037 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.17744
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 1.13826 -0.68905 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 1.22652
|
|
20 10D-1 0.91355 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.68905 1.13826 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 1.56016 -0.94445 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.25889
|
|
25 11D-1 0.19835 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.94445 1.56016 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.12355 -0.13593 0.00000 0.00000 0.02993
|
|
29 2S -0.87352 -0.91565 0.00000 0.00000 -4.84374
|
|
30 3S 1.02147 -0.85795 0.00000 0.00000 -0.69246
|
|
31 4PX 0.01546 -0.02644 0.00062 0.02991 -0.01901
|
|
32 4PY 0.04038 -0.02644 -0.02622 -0.01442 -0.02174
|
|
33 4PZ 0.04038 -0.02644 0.02559 -0.01549 -0.01901
|
|
34 5PX 0.09563 0.48082 -0.02256 -1.08733 1.14794
|
|
35 5PY -0.20526 0.48082 0.95293 0.52412 0.86206
|
|
36 5PZ -0.20526 0.48082 -0.93037 0.56320 1.14794
|
|
37 3 H 1S -0.12355 -0.13593 0.00000 0.00000 -0.02993
|
|
38 2S 0.87352 -0.91565 0.00000 0.00000 4.84374
|
|
39 3S -1.02147 -0.85795 0.00000 0.00000 0.69246
|
|
40 4PX 0.01546 0.02644 -0.00062 -0.02991 -0.01901
|
|
41 4PY 0.04038 0.02644 0.02622 0.01442 -0.02174
|
|
42 4PZ -0.04038 -0.02644 0.02559 -0.01549 0.01901
|
|
43 5PX 0.09563 -0.48082 0.02256 1.08733 1.14794
|
|
44 5PY -0.20526 -0.48082 -0.95293 -0.52412 0.86206
|
|
45 5PZ 0.20526 0.48082 -0.93037 0.56320 -1.14794
|
|
46 4 H 1S -0.12355 -0.13593 0.00000 0.00000 0.02993
|
|
47 2S 0.87352 -0.91565 0.00000 0.00000 -4.84374
|
|
48 3S -1.02147 -0.85795 0.00000 0.00000 -0.69246
|
|
49 4PX 0.01546 0.02644 -0.00062 -0.02991 0.01901
|
|
50 4PY -0.04038 -0.02644 -0.02622 -0.01442 -0.02174
|
|
51 4PZ 0.04038 0.02644 -0.02559 0.01549 0.01901
|
|
52 5PX 0.09563 -0.48082 0.02256 1.08733 -1.14794
|
|
53 5PY 0.20526 0.48082 0.95293 0.52412 0.86206
|
|
54 5PZ -0.20526 -0.48082 0.93037 -0.56320 -1.14794
|
|
55 5 H 1S 0.12355 -0.13593 0.00000 0.00000 -0.02993
|
|
56 2S -0.87352 -0.91565 0.00000 0.00000 4.84374
|
|
57 3S 1.02147 -0.85795 0.00000 0.00000 0.69246
|
|
58 4PX 0.01546 -0.02644 0.00062 0.02991 0.01901
|
|
59 4PY -0.04038 0.02644 0.02622 0.01442 -0.02174
|
|
60 4PZ -0.04038 0.02644 -0.02559 0.01549 -0.01901
|
|
61 5PX 0.09563 0.48082 -0.02256 -1.08733 -1.14794
|
|
62 5PY 0.20526 -0.48082 -0.95293 -0.52412 0.86206
|
|
63 5PZ 0.20526 -0.48082 0.93037 -0.56320 1.14794
|
|
46 47 48 49 50
|
|
(T2)--V (T2)--V (A1)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 0.98612 0.98612 1.09253 1.36380 1.36380
|
|
1 1 Si 1S 0.00000 0.00000 -0.00570 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.12358 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.29477 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 32.71621 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -2.05525 0.00000 0.00000
|
|
6 6PX 0.00000 -0.25435 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.02018 0.00000
|
|
8 6PZ -0.25435 0.00000 0.00000 0.00000 0.02018
|
|
9 7PX 0.00000 1.77261 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.38072 0.00000
|
|
11 7PZ 1.77261 0.00000 0.00000 0.00000 0.38072
|
|
12 8PX 0.00000 6.25815 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 7.26515 0.00000
|
|
14 8PZ 6.25815 0.00000 0.00000 0.00000 7.26515
|
|
15 9PX 0.00000 0.17744 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.32941 0.00000
|
|
17 9PZ 0.17744 0.00000 0.00000 0.00000 0.32941
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.37190 0.00000
|
|
20 10D-1 0.00000 1.22652 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 1.22652 0.00000 0.00000 0.00000 -0.37190
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 2.19670 0.00000
|
|
25 11D-1 0.00000 1.25889 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 1.25889 0.00000 0.00000 0.00000 2.19670
|
|
28 2 H 1S 0.02993 0.02993 0.84062 0.95719 0.95719
|
|
29 2S -4.84374 -4.84374 -9.86977 -5.44063 -5.44063
|
|
30 3S -0.69246 -0.69246 0.32233 -0.52970 -0.52970
|
|
31 4PX -0.01901 -0.02174 0.00073 0.02505 0.02505
|
|
32 4PY -0.01901 -0.01901 0.00073 0.05683 0.02505
|
|
33 4PZ -0.02174 -0.01901 0.00073 0.02505 0.05683
|
|
34 5PX 1.14794 0.86206 1.95960 0.84203 0.84203
|
|
35 5PY 1.14794 1.14794 1.95960 0.35727 0.84203
|
|
36 5PZ 0.86206 1.14794 1.95960 0.84203 0.35727
|
|
37 3 H 1S 0.02993 -0.02993 0.84062 -0.95719 0.95719
|
|
38 2S -4.84374 4.84374 -9.86977 5.44063 -5.44063
|
|
39 3S -0.69246 0.69246 0.32233 0.52970 -0.52970
|
|
40 4PX 0.01901 -0.02174 -0.00073 0.02505 -0.02505
|
|
41 4PY 0.01901 -0.01901 -0.00073 0.05683 -0.02505
|
|
42 4PZ -0.02174 0.01901 0.00073 -0.02505 0.05683
|
|
43 5PX -1.14794 0.86206 -1.95960 0.84203 -0.84203
|
|
44 5PY -1.14794 1.14794 -1.95960 0.35727 -0.84203
|
|
45 5PZ 0.86206 -1.14794 1.95960 -0.84203 0.35727
|
|
46 4 H 1S -0.02993 -0.02993 0.84062 0.95719 -0.95719
|
|
47 2S 4.84374 4.84374 -9.86977 -5.44063 5.44063
|
|
48 3S 0.69246 0.69246 0.32233 -0.52970 0.52970
|
|
49 4PX -0.01901 -0.02174 -0.00073 -0.02505 0.02505
|
|
50 4PY 0.01901 0.01901 0.00073 0.05683 -0.02505
|
|
51 4PZ -0.02174 -0.01901 -0.00073 -0.02505 0.05683
|
|
52 5PX 1.14794 0.86206 -1.95960 -0.84203 0.84203
|
|
53 5PY -1.14794 -1.14794 1.95960 0.35727 -0.84203
|
|
54 5PZ 0.86206 1.14794 -1.95960 -0.84203 0.35727
|
|
55 5 H 1S -0.02993 0.02993 0.84062 -0.95719 -0.95719
|
|
56 2S 4.84374 -4.84374 -9.86977 5.44063 5.44063
|
|
57 3S 0.69246 -0.69246 0.32233 0.52970 0.52970
|
|
58 4PX 0.01901 -0.02174 0.00073 -0.02505 -0.02505
|
|
59 4PY -0.01901 0.01901 -0.00073 0.05683 0.02505
|
|
60 4PZ -0.02174 0.01901 -0.00073 0.02505 0.05683
|
|
61 5PX -1.14794 0.86206 1.95960 -0.84203 -0.84203
|
|
62 5PY 1.14794 -1.14794 -1.95960 0.35727 0.84203
|
|
63 5PZ 0.86206 -1.14794 -1.95960 0.84203 0.35727
|
|
51 52 53 54 55
|
|
(T2)--V (T1)--V (T1)--V (T1)--V (T2)--V
|
|
Eigenvalues -- 1.36380 1.78873 1.78873 1.78873 1.99802
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.02018 0.00000 0.00000 0.00000 0.02681
|
|
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 0.38072 0.00000 0.00000 0.00000 -0.02355
|
|
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 7.26515 0.00000 0.00000 0.00000 1.88285
|
|
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 0.32941 0.00000 0.00000 0.00000 -0.04468
|
|
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 -0.37190 0.00000 0.00000 0.00000 0.43215
|
|
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 2.19670 0.00000 0.00000 0.00000 -0.25889
|
|
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 0.95719 0.00000 0.00000 0.00000 -0.07635
|
|
29 2S -5.44063 0.00000 0.00000 0.00000 -0.60754
|
|
30 3S -0.52970 0.00000 0.00000 0.00000 0.00597
|
|
31 4PX 0.05683 0.40967 0.00000 0.40967 0.51770
|
|
32 4PY 0.02505 0.00000 0.40967 -0.40967 -0.23794
|
|
33 4PZ 0.02505 -0.40967 -0.40967 0.00000 -0.23794
|
|
34 5PX 0.35727 -0.29633 0.00000 -0.29633 -0.43460
|
|
35 5PY 0.84203 0.00000 -0.29633 0.29633 0.32864
|
|
36 5PZ 0.84203 0.29633 0.29633 0.00000 0.32864
|
|
37 3 H 1S -0.95719 0.00000 0.00000 0.00000 0.07635
|
|
38 2S 5.44063 0.00000 0.00000 0.00000 0.60754
|
|
39 3S 0.52970 0.00000 0.00000 0.00000 -0.00597
|
|
40 4PX 0.05683 0.40967 0.00000 -0.40967 0.51770
|
|
41 4PY 0.02505 0.00000 0.40967 0.40967 -0.23794
|
|
42 4PZ -0.02505 0.40967 0.40967 0.00000 0.23794
|
|
43 5PX 0.35727 -0.29633 0.00000 0.29633 -0.43460
|
|
44 5PY 0.84203 0.00000 -0.29633 -0.29633 0.32864
|
|
45 5PZ -0.84203 -0.29633 -0.29633 0.00000 -0.32864
|
|
46 4 H 1S -0.95719 0.00000 0.00000 0.00000 0.07635
|
|
47 2S 5.44063 0.00000 0.00000 0.00000 0.60754
|
|
48 3S 0.52970 0.00000 0.00000 0.00000 -0.00597
|
|
49 4PX 0.05683 -0.40967 0.00000 0.40967 0.51770
|
|
50 4PY -0.02505 0.00000 -0.40967 0.40967 0.23794
|
|
51 4PZ 0.02505 0.40967 -0.40967 0.00000 -0.23794
|
|
52 5PX 0.35727 0.29633 0.00000 -0.29633 -0.43460
|
|
53 5PY -0.84203 0.00000 0.29633 -0.29633 -0.32864
|
|
54 5PZ 0.84203 -0.29633 0.29633 0.00000 0.32864
|
|
55 5 H 1S 0.95719 0.00000 0.00000 0.00000 -0.07635
|
|
56 2S -5.44063 0.00000 0.00000 0.00000 -0.60754
|
|
57 3S -0.52970 0.00000 0.00000 0.00000 0.00597
|
|
58 4PX 0.05683 -0.40967 0.00000 -0.40967 0.51770
|
|
59 4PY -0.02505 0.00000 -0.40967 -0.40967 0.23794
|
|
60 4PZ -0.02505 -0.40967 0.40967 0.00000 0.23794
|
|
61 5PX 0.35727 0.29633 0.00000 0.29633 -0.43460
|
|
62 5PY -0.84203 0.00000 0.29633 0.29633 -0.32864
|
|
63 5PZ -0.84203 0.29633 -0.29633 0.00000 -0.32864
|
|
56 57 58 59 60
|
|
(T2)--V (T2)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 1.99802 1.99802 2.14044 2.14044 2.15406
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.05089
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00384
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.08077
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 4.13585
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -2.02093
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.02681 0.00000 0.00000 0.00000
|
|
8 6PZ 0.02681 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.02355 0.00000 0.00000 0.00000
|
|
11 7PZ -0.02355 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 1.88285 0.00000 0.00000 0.00000
|
|
14 8PZ 1.88285 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.04468 0.00000 0.00000 0.00000
|
|
17 9PZ -0.04468 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.17102 -0.37186 0.00000
|
|
19 10D+1 0.00000 0.43215 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 -0.37186 -0.17102 0.00000
|
|
22 10D-2 0.43215 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.44724 0.97245 0.00000
|
|
24 11D+1 0.00000 -0.25889 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 0.97245 0.44724 0.00000
|
|
27 11D-2 -0.25889 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.07635 -0.07635 0.00000 0.00000 0.09279
|
|
29 2S -0.60754 -0.60754 0.00000 0.00000 -0.69122
|
|
30 3S 0.00597 0.00597 0.00000 0.00000 0.31555
|
|
31 4PX -0.23794 -0.23794 0.52662 -0.04887 -0.37485
|
|
32 4PY -0.23794 0.51770 -0.30563 -0.43163 -0.37485
|
|
33 4PZ 0.51770 -0.23794 -0.22099 0.48050 -0.37485
|
|
34 5PX 0.32864 0.32864 -0.54692 0.05075 0.30087
|
|
35 5PY 0.32864 -0.43460 0.31742 0.44827 0.30087
|
|
36 5PZ -0.43460 0.32864 0.22951 -0.49903 0.30087
|
|
37 3 H 1S -0.07635 0.07635 0.00000 0.00000 0.09279
|
|
38 2S -0.60754 0.60754 0.00000 0.00000 -0.69122
|
|
39 3S 0.00597 -0.00597 0.00000 0.00000 0.31555
|
|
40 4PX 0.23794 -0.23794 -0.52662 0.04887 0.37485
|
|
41 4PY 0.23794 0.51770 0.30563 0.43163 0.37485
|
|
42 4PZ 0.51770 0.23794 -0.22099 0.48050 -0.37485
|
|
43 5PX -0.32864 0.32864 0.54692 -0.05075 -0.30087
|
|
44 5PY -0.32864 -0.43460 -0.31742 -0.44827 -0.30087
|
|
45 5PZ -0.43460 -0.32864 0.22951 -0.49903 0.30087
|
|
46 4 H 1S 0.07635 -0.07635 0.00000 0.00000 0.09279
|
|
47 2S 0.60754 -0.60754 0.00000 0.00000 -0.69122
|
|
48 3S -0.00597 0.00597 0.00000 0.00000 0.31555
|
|
49 4PX -0.23794 0.23794 -0.52662 0.04887 0.37485
|
|
50 4PY 0.23794 0.51770 -0.30563 -0.43163 -0.37485
|
|
51 4PZ 0.51770 0.23794 0.22099 -0.48050 0.37485
|
|
52 5PX 0.32864 -0.32864 0.54692 -0.05075 -0.30087
|
|
53 5PY -0.32864 -0.43460 0.31742 0.44827 0.30087
|
|
54 5PZ -0.43460 -0.32864 -0.22951 0.49903 -0.30087
|
|
55 5 H 1S 0.07635 0.07635 0.00000 0.00000 0.09279
|
|
56 2S 0.60754 0.60754 0.00000 0.00000 -0.69122
|
|
57 3S -0.00597 -0.00597 0.00000 0.00000 0.31555
|
|
58 4PX 0.23794 0.23794 0.52662 -0.04887 -0.37485
|
|
59 4PY -0.23794 0.51770 0.30563 0.43163 0.37485
|
|
60 4PZ 0.51770 -0.23794 0.22099 -0.48050 0.37485
|
|
61 5PX -0.32864 -0.32864 -0.54692 0.05075 0.30087
|
|
62 5PY 0.32864 -0.43460 -0.31742 -0.44827 -0.30087
|
|
63 5PZ -0.43460 0.32864 -0.22951 0.49903 -0.30087
|
|
61 62 63
|
|
(T2)--V (T2)--V (T2)--V
|
|
Eigenvalues -- 2.30456 2.30456 2.30456
|
|
1 1 Si 1S 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.20475 0.00000
|
|
7 6PY 0.00000 0.00000 -0.20475
|
|
8 6PZ -0.20475 0.00000 0.00000
|
|
9 7PX 0.00000 1.33712 0.00000
|
|
10 7PY 0.00000 0.00000 1.33712
|
|
11 7PZ 1.33712 0.00000 0.00000
|
|
12 8PX 0.00000 1.87449 0.00000
|
|
13 8PY 0.00000 0.00000 1.87449
|
|
14 8PZ 1.87449 0.00000 0.00000
|
|
15 9PX 0.00000 -0.38166 0.00000
|
|
16 9PY 0.00000 0.00000 -0.38166
|
|
17 9PZ -0.38166 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 1.15276
|
|
20 10D-1 0.00000 1.15276 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000
|
|
22 10D-2 1.15276 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.12192
|
|
25 11D-1 0.00000 0.12192 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000
|
|
27 11D-2 0.12192 0.00000 0.00000
|
|
28 2 H 1S -0.33571 -0.33571 -0.33571
|
|
29 2S -1.36868 -1.36868 -1.36868
|
|
30 3S 0.38956 0.38956 0.38956
|
|
31 4PX 0.42331 0.44576 0.42331
|
|
32 4PY 0.42331 0.42331 0.44576
|
|
33 4PZ 0.44576 0.42331 0.42331
|
|
34 5PX 0.18938 -0.02464 0.18938
|
|
35 5PY 0.18938 0.18938 -0.02464
|
|
36 5PZ -0.02464 0.18938 0.18938
|
|
37 3 H 1S -0.33571 0.33571 0.33571
|
|
38 2S -1.36868 1.36868 1.36868
|
|
39 3S 0.38956 -0.38956 -0.38956
|
|
40 4PX -0.42331 0.44576 0.42331
|
|
41 4PY -0.42331 0.42331 0.44576
|
|
42 4PZ 0.44576 -0.42331 -0.42331
|
|
43 5PX -0.18938 -0.02464 0.18938
|
|
44 5PY -0.18938 0.18938 -0.02464
|
|
45 5PZ -0.02464 -0.18938 -0.18938
|
|
46 4 H 1S 0.33571 0.33571 -0.33571
|
|
47 2S 1.36868 1.36868 -1.36868
|
|
48 3S -0.38956 -0.38956 0.38956
|
|
49 4PX 0.42331 0.44576 -0.42331
|
|
50 4PY -0.42331 -0.42331 0.44576
|
|
51 4PZ 0.44576 0.42331 -0.42331
|
|
52 5PX 0.18938 -0.02464 -0.18938
|
|
53 5PY -0.18938 -0.18938 -0.02464
|
|
54 5PZ -0.02464 0.18938 -0.18938
|
|
55 5 H 1S 0.33571 -0.33571 0.33571
|
|
56 2S 1.36868 -1.36868 1.36868
|
|
57 3S -0.38956 0.38956 -0.38956
|
|
58 4PX -0.42331 0.44576 -0.42331
|
|
59 4PY 0.42331 -0.42331 0.44576
|
|
60 4PZ 0.44576 -0.42331 0.42331
|
|
61 5PX -0.18938 -0.02464 -0.18938
|
|
62 5PY 0.18938 -0.18938 -0.02464
|
|
63 5PZ -0.02464 -0.18938 0.18938
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07479
|
|
2 2S -0.28899 1.11826
|
|
3 3S 0.01366 -0.05338 0.16736
|
|
4 4S 0.01065 -0.04531 0.06643 0.02690
|
|
5 5S -0.00628 0.02827 -0.00711 -0.00339 0.00092
|
|
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 0.00961 -0.03897 0.07059 0.02838 -0.00339
|
|
29 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161
|
|
30 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019
|
|
31 4PX -0.00056 0.00236 -0.00406 -0.00164 0.00020
|
|
32 4PY -0.00056 0.00236 -0.00406 -0.00164 0.00020
|
|
33 4PZ -0.00056 0.00236 -0.00406 -0.00164 0.00020
|
|
34 5PX -0.00062 0.00254 -0.00200 -0.00084 0.00013
|
|
35 5PY -0.00062 0.00254 -0.00200 -0.00084 0.00013
|
|
36 5PZ -0.00062 0.00254 -0.00200 -0.00084 0.00013
|
|
37 3 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339
|
|
38 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161
|
|
39 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019
|
|
40 4PX 0.00056 -0.00236 0.00406 0.00164 -0.00020
|
|
41 4PY 0.00056 -0.00236 0.00406 0.00164 -0.00020
|
|
42 4PZ -0.00056 0.00236 -0.00406 -0.00164 0.00020
|
|
43 5PX 0.00062 -0.00254 0.00200 0.00084 -0.00013
|
|
44 5PY 0.00062 -0.00254 0.00200 0.00084 -0.00013
|
|
45 5PZ -0.00062 0.00254 -0.00200 -0.00084 0.00013
|
|
46 4 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339
|
|
47 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161
|
|
48 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019
|
|
49 4PX 0.00056 -0.00236 0.00406 0.00164 -0.00020
|
|
50 4PY -0.00056 0.00236 -0.00406 -0.00164 0.00020
|
|
51 4PZ 0.00056 -0.00236 0.00406 0.00164 -0.00020
|
|
52 5PX 0.00062 -0.00254 0.00200 0.00084 -0.00013
|
|
53 5PY -0.00062 0.00254 -0.00200 -0.00084 0.00013
|
|
54 5PZ 0.00062 -0.00254 0.00200 0.00084 -0.00013
|
|
55 5 H 1S 0.00961 -0.03897 0.07059 0.02838 -0.00339
|
|
56 2S 0.00529 -0.02135 0.03154 0.01277 -0.00161
|
|
57 3S 0.00127 -0.00568 0.00162 0.00076 -0.00019
|
|
58 4PX -0.00056 0.00236 -0.00406 -0.00164 0.00020
|
|
59 4PY 0.00056 -0.00236 0.00406 0.00164 -0.00020
|
|
60 4PZ 0.00056 -0.00236 0.00406 0.00164 -0.00020
|
|
61 5PX -0.00062 0.00254 -0.00200 -0.00084 0.00013
|
|
62 5PY 0.00062 -0.00254 0.00200 0.00084 -0.00013
|
|
63 5PZ 0.00062 -0.00254 0.00200 0.00084 -0.00013
|
|
6 7 8 9 10
|
|
6 6PX 1.01391
|
|
7 6PY 0.00000 1.01391
|
|
8 6PZ 0.00000 0.00000 1.01391
|
|
9 7PX -0.03263 0.00000 0.00000 0.11220
|
|
10 7PY 0.00000 -0.03263 0.00000 0.00000 0.11220
|
|
11 7PZ 0.00000 0.00000 -0.03263 0.00000 0.00000
|
|
12 8PX -0.02512 0.00000 0.00000 0.06632 0.00000
|
|
13 8PY 0.00000 -0.02512 0.00000 0.00000 0.06632
|
|
14 8PZ 0.00000 0.00000 -0.02512 0.00000 0.00000
|
|
15 9PX 0.00356 0.00000 0.00000 -0.00398 0.00000
|
|
16 9PY 0.00000 0.00356 0.00000 0.00000 -0.00398
|
|
17 9PZ 0.00000 0.00000 0.00356 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.01370 0.00000 0.00000 0.03066
|
|
20 10D-1 -0.01370 0.00000 0.00000 0.03066 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.01370 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.00090 0.00000 0.00000 0.00630
|
|
25 11D-1 -0.00090 0.00000 0.00000 0.00630 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.00090 0.00000 0.00000
|
|
28 2 H 1S -0.03448 -0.03448 -0.03448 0.07460 0.07460
|
|
29 2S -0.02445 -0.02445 -0.02445 0.03650 0.03650
|
|
30 3S -0.00329 -0.00329 -0.00329 0.00296 0.00296
|
|
31 4PX 0.00030 0.00103 0.00103 -0.00123 -0.00285
|
|
32 4PY 0.00103 0.00030 0.00103 -0.00285 -0.00123
|
|
33 4PZ 0.00103 0.00103 0.00030 -0.00285 -0.00285
|
|
34 5PX 0.00141 0.00154 0.00154 -0.00026 0.00072
|
|
35 5PY 0.00154 0.00141 0.00154 0.00072 -0.00026
|
|
36 5PZ 0.00154 0.00154 0.00141 0.00072 0.00072
|
|
37 3 H 1S 0.03448 0.03448 -0.03448 -0.07460 -0.07460
|
|
38 2S 0.02445 0.02445 -0.02445 -0.03650 -0.03650
|
|
39 3S 0.00329 0.00329 -0.00329 -0.00296 -0.00296
|
|
40 4PX 0.00030 0.00103 -0.00103 -0.00123 -0.00285
|
|
41 4PY 0.00103 0.00030 -0.00103 -0.00285 -0.00123
|
|
42 4PZ -0.00103 -0.00103 0.00030 0.00285 0.00285
|
|
43 5PX 0.00141 0.00154 -0.00154 -0.00026 0.00072
|
|
44 5PY 0.00154 0.00141 -0.00154 0.00072 -0.00026
|
|
45 5PZ -0.00154 -0.00154 0.00141 -0.00072 -0.00072
|
|
46 4 H 1S 0.03448 -0.03448 0.03448 -0.07460 0.07460
|
|
47 2S 0.02445 -0.02445 0.02445 -0.03650 0.03650
|
|
48 3S 0.00329 -0.00329 0.00329 -0.00296 0.00296
|
|
49 4PX 0.00030 -0.00103 0.00103 -0.00123 0.00285
|
|
50 4PY -0.00103 0.00030 -0.00103 0.00285 -0.00123
|
|
51 4PZ 0.00103 -0.00103 0.00030 -0.00285 0.00285
|
|
52 5PX 0.00141 -0.00154 0.00154 -0.00026 -0.00072
|
|
53 5PY -0.00154 0.00141 -0.00154 -0.00072 -0.00026
|
|
54 5PZ 0.00154 -0.00154 0.00141 0.00072 -0.00072
|
|
55 5 H 1S -0.03448 0.03448 0.03448 0.07460 -0.07460
|
|
56 2S -0.02445 0.02445 0.02445 0.03650 -0.03650
|
|
57 3S -0.00329 0.00329 0.00329 0.00296 -0.00296
|
|
58 4PX 0.00030 -0.00103 -0.00103 -0.00123 0.00285
|
|
59 4PY -0.00103 0.00030 0.00103 0.00285 -0.00123
|
|
60 4PZ -0.00103 0.00103 0.00030 0.00285 -0.00285
|
|
61 5PX 0.00141 -0.00154 -0.00154 -0.00026 -0.00072
|
|
62 5PY -0.00154 0.00141 0.00154 -0.00072 -0.00026
|
|
63 5PZ -0.00154 0.00154 0.00141 -0.00072 0.00072
|
|
11 12 13 14 15
|
|
11 7PZ 0.11220
|
|
12 8PX 0.00000 0.03924
|
|
13 8PY 0.00000 0.00000 0.03924
|
|
14 8PZ 0.06632 0.00000 0.00000 0.03924
|
|
15 9PX 0.00000 -0.00237 0.00000 0.00000 0.00015
|
|
16 9PY 0.00000 0.00000 -0.00237 0.00000 0.00000
|
|
17 9PZ -0.00398 0.00000 0.00000 -0.00237 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.01815 0.00000 0.00000
|
|
20 10D-1 0.00000 0.01815 0.00000 0.00000 -0.00110
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.03066 0.00000 0.00000 0.01815 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00372 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00372 0.00000 0.00000 -0.00022
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00630 0.00000 0.00000 0.00372 0.00000
|
|
28 2 H 1S 0.07460 0.04417 0.04417 0.04417 -0.00268
|
|
29 2S 0.03650 0.02165 0.02165 0.02165 -0.00133
|
|
30 3S 0.00296 0.00176 0.00176 0.00176 -0.00011
|
|
31 4PX -0.00285 -0.00073 -0.00169 -0.00169 0.00004
|
|
32 4PY -0.00285 -0.00169 -0.00073 -0.00169 0.00010
|
|
33 4PZ -0.00123 -0.00169 -0.00169 -0.00073 0.00010
|
|
34 5PX 0.00072 -0.00016 0.00041 0.00041 0.00001
|
|
35 5PY 0.00072 0.00041 -0.00016 0.00041 -0.00002
|
|
36 5PZ -0.00026 0.00041 0.00041 -0.00016 -0.00002
|
|
37 3 H 1S 0.07460 -0.04417 -0.04417 0.04417 0.00268
|
|
38 2S 0.03650 -0.02165 -0.02165 0.02165 0.00133
|
|
39 3S 0.00296 -0.00176 -0.00176 0.00176 0.00011
|
|
40 4PX 0.00285 -0.00073 -0.00169 0.00169 0.00004
|
|
41 4PY 0.00285 -0.00169 -0.00073 0.00169 0.00010
|
|
42 4PZ -0.00123 0.00169 0.00169 -0.00073 -0.00010
|
|
43 5PX -0.00072 -0.00016 0.00041 -0.00041 0.00001
|
|
44 5PY -0.00072 0.00041 -0.00016 -0.00041 -0.00002
|
|
45 5PZ -0.00026 -0.00041 -0.00041 -0.00016 0.00002
|
|
46 4 H 1S -0.07460 -0.04417 0.04417 -0.04417 0.00268
|
|
47 2S -0.03650 -0.02165 0.02165 -0.02165 0.00133
|
|
48 3S -0.00296 -0.00176 0.00176 -0.00176 0.00011
|
|
49 4PX -0.00285 -0.00073 0.00169 -0.00169 0.00004
|
|
50 4PY 0.00285 0.00169 -0.00073 0.00169 -0.00010
|
|
51 4PZ -0.00123 -0.00169 0.00169 -0.00073 0.00010
|
|
52 5PX 0.00072 -0.00016 -0.00041 0.00041 0.00001
|
|
53 5PY -0.00072 -0.00041 -0.00016 -0.00041 0.00002
|
|
54 5PZ -0.00026 0.00041 -0.00041 -0.00016 -0.00002
|
|
55 5 H 1S -0.07460 0.04417 -0.04417 -0.04417 -0.00268
|
|
56 2S -0.03650 0.02165 -0.02165 -0.02165 -0.00133
|
|
57 3S -0.00296 0.00176 -0.00176 -0.00176 -0.00011
|
|
58 4PX 0.00285 -0.00073 0.00169 0.00169 0.00004
|
|
59 4PY -0.00285 0.00169 -0.00073 -0.00169 -0.00010
|
|
60 4PZ -0.00123 0.00169 -0.00169 -0.00073 -0.00010
|
|
61 5PX -0.00072 -0.00016 -0.00041 -0.00041 0.00001
|
|
62 5PY 0.00072 -0.00041 -0.00016 0.00041 0.00002
|
|
63 5PZ -0.00026 -0.00041 0.00041 -0.00016 0.00002
|
|
16 17 18 19 20
|
|
16 9PY 0.00015
|
|
17 9PZ 0.00000 0.00015
|
|
18 10D 0 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.00110 0.00000 0.00000 0.00840
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00840
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.00110 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.00022 0.00000 0.00000 0.00172 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00172
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00268 -0.00268 0.00000 0.02045 0.02045
|
|
29 2S -0.00133 -0.00133 0.00000 0.01004 0.01004
|
|
30 3S -0.00011 -0.00011 0.00000 0.00082 0.00082
|
|
31 4PX 0.00010 0.00010 0.00000 -0.00078 -0.00034
|
|
32 4PY 0.00004 0.00010 0.00000 -0.00034 -0.00078
|
|
33 4PZ 0.00010 0.00004 0.00000 -0.00078 -0.00078
|
|
34 5PX -0.00002 -0.00002 0.00000 0.00019 -0.00008
|
|
35 5PY 0.00001 -0.00002 0.00000 -0.00008 0.00019
|
|
36 5PZ -0.00002 0.00001 0.00000 0.00019 0.00019
|
|
37 3 H 1S 0.00268 -0.00268 0.00000 -0.02045 -0.02045
|
|
38 2S 0.00133 -0.00133 0.00000 -0.01004 -0.01004
|
|
39 3S 0.00011 -0.00011 0.00000 -0.00082 -0.00082
|
|
40 4PX 0.00010 -0.00010 0.00000 -0.00078 -0.00034
|
|
41 4PY 0.00004 -0.00010 0.00000 -0.00034 -0.00078
|
|
42 4PZ -0.00010 0.00004 0.00000 0.00078 0.00078
|
|
43 5PX -0.00002 0.00002 0.00000 0.00019 -0.00008
|
|
44 5PY 0.00001 0.00002 0.00000 -0.00008 0.00019
|
|
45 5PZ 0.00002 0.00001 0.00000 -0.00019 -0.00019
|
|
46 4 H 1S -0.00268 0.00268 0.00000 0.02045 -0.02045
|
|
47 2S -0.00133 0.00133 0.00000 0.01004 -0.01004
|
|
48 3S -0.00011 0.00011 0.00000 0.00082 -0.00082
|
|
49 4PX -0.00010 0.00010 0.00000 0.00078 -0.00034
|
|
50 4PY 0.00004 -0.00010 0.00000 -0.00034 0.00078
|
|
51 4PZ -0.00010 0.00004 0.00000 0.00078 -0.00078
|
|
52 5PX 0.00002 -0.00002 0.00000 -0.00019 -0.00008
|
|
53 5PY 0.00001 0.00002 0.00000 -0.00008 -0.00019
|
|
54 5PZ 0.00002 0.00001 0.00000 -0.00019 0.00019
|
|
55 5 H 1S 0.00268 0.00268 0.00000 -0.02045 0.02045
|
|
56 2S 0.00133 0.00133 0.00000 -0.01004 0.01004
|
|
57 3S 0.00011 0.00011 0.00000 -0.00082 0.00082
|
|
58 4PX -0.00010 -0.00010 0.00000 0.00078 -0.00034
|
|
59 4PY 0.00004 0.00010 0.00000 -0.00034 0.00078
|
|
60 4PZ 0.00010 0.00004 0.00000 -0.00078 0.00078
|
|
61 5PX 0.00002 0.00002 0.00000 -0.00019 -0.00008
|
|
62 5PY 0.00001 -0.00002 0.00000 -0.00008 -0.00019
|
|
63 5PZ -0.00002 0.00001 0.00000 0.00019 -0.00019
|
|
21 22 23 24 25
|
|
21 10D+2 0.00000
|
|
22 10D-2 0.00000 0.00840
|
|
23 11D 0 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00036
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00036
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00172 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.02045 0.00000 0.00418 0.00418
|
|
29 2S 0.00000 0.01004 0.00000 0.00204 0.00204
|
|
30 3S 0.00000 0.00082 0.00000 0.00016 0.00016
|
|
31 4PX 0.00000 -0.00078 0.00000 -0.00016 -0.00007
|
|
32 4PY 0.00000 -0.00078 0.00000 -0.00007 -0.00016
|
|
33 4PZ 0.00000 -0.00034 0.00000 -0.00016 -0.00016
|
|
34 5PX 0.00000 0.00019 0.00000 0.00004 -0.00001
|
|
35 5PY 0.00000 0.00019 0.00000 -0.00001 0.00004
|
|
36 5PZ 0.00000 -0.00008 0.00000 0.00004 0.00004
|
|
37 3 H 1S 0.00000 0.02045 0.00000 -0.00418 -0.00418
|
|
38 2S 0.00000 0.01004 0.00000 -0.00204 -0.00204
|
|
39 3S 0.00000 0.00082 0.00000 -0.00016 -0.00016
|
|
40 4PX 0.00000 0.00078 0.00000 -0.00016 -0.00007
|
|
41 4PY 0.00000 0.00078 0.00000 -0.00007 -0.00016
|
|
42 4PZ 0.00000 -0.00034 0.00000 0.00016 0.00016
|
|
43 5PX 0.00000 -0.00019 0.00000 0.00004 -0.00001
|
|
44 5PY 0.00000 -0.00019 0.00000 -0.00001 0.00004
|
|
45 5PZ 0.00000 -0.00008 0.00000 -0.00004 -0.00004
|
|
46 4 H 1S 0.00000 -0.02045 0.00000 0.00418 -0.00418
|
|
47 2S 0.00000 -0.01004 0.00000 0.00204 -0.00204
|
|
48 3S 0.00000 -0.00082 0.00000 0.00016 -0.00016
|
|
49 4PX 0.00000 -0.00078 0.00000 0.00016 -0.00007
|
|
50 4PY 0.00000 0.00078 0.00000 -0.00007 0.00016
|
|
51 4PZ 0.00000 -0.00034 0.00000 0.00016 -0.00016
|
|
52 5PX 0.00000 0.00019 0.00000 -0.00004 -0.00001
|
|
53 5PY 0.00000 -0.00019 0.00000 -0.00001 -0.00004
|
|
54 5PZ 0.00000 -0.00008 0.00000 -0.00004 0.00004
|
|
55 5 H 1S 0.00000 -0.02045 0.00000 -0.00418 0.00418
|
|
56 2S 0.00000 -0.01004 0.00000 -0.00204 0.00204
|
|
57 3S 0.00000 -0.00082 0.00000 -0.00016 0.00016
|
|
58 4PX 0.00000 0.00078 0.00000 0.00016 -0.00007
|
|
59 4PY 0.00000 -0.00078 0.00000 -0.00007 0.00016
|
|
60 4PZ 0.00000 -0.00034 0.00000 -0.00016 0.00016
|
|
61 5PX 0.00000 -0.00019 0.00000 -0.00004 -0.00001
|
|
62 5PY 0.00000 0.00019 0.00000 -0.00001 -0.00004
|
|
63 5PZ 0.00000 -0.00008 0.00000 0.00004 -0.00004
|
|
26 27 28 29 30
|
|
26 11D+2 0.00000
|
|
27 11D-2 0.00000 0.00036
|
|
28 2 H 1S 0.00000 0.00418 0.17931
|
|
29 2S 0.00000 0.00204 0.08681 0.04225
|
|
30 3S 0.00000 0.00016 0.00676 0.00335 0.00029
|
|
31 4PX 0.00000 -0.00016 -0.00635 -0.00304 -0.00023
|
|
32 4PY 0.00000 -0.00016 -0.00635 -0.00304 -0.00023
|
|
33 4PZ 0.00000 -0.00007 -0.00635 -0.00304 -0.00023
|
|
34 5PX 0.00000 0.00004 -0.00015 -0.00008 -0.00001
|
|
35 5PY 0.00000 0.00004 -0.00015 -0.00008 -0.00001
|
|
36 5PZ 0.00000 -0.00001 -0.00015 -0.00008 -0.00001
|
|
37 3 H 1S 0.00000 0.00418 -0.01975 -0.01097 -0.00124
|
|
38 2S 0.00000 0.00204 -0.01097 -0.00600 -0.00064
|
|
39 3S 0.00000 0.00016 -0.00124 -0.00064 -0.00004
|
|
40 4PX 0.00000 0.00016 0.00091 0.00038 0.00001
|
|
41 4PY 0.00000 0.00016 0.00091 0.00038 0.00001
|
|
42 4PZ 0.00000 -0.00007 0.00125 0.00069 0.00007
|
|
43 5PX 0.00000 -0.00004 0.00069 0.00030 0.00002
|
|
44 5PY 0.00000 -0.00004 0.00069 0.00030 0.00002
|
|
45 5PZ 0.00000 -0.00001 -0.00197 -0.00092 -0.00007
|
|
46 4 H 1S 0.00000 -0.00418 -0.01975 -0.01097 -0.00124
|
|
47 2S 0.00000 -0.00204 -0.01097 -0.00600 -0.00064
|
|
48 3S 0.00000 -0.00016 -0.00124 -0.00064 -0.00004
|
|
49 4PX 0.00000 -0.00016 0.00091 0.00038 0.00001
|
|
50 4PY 0.00000 0.00016 0.00125 0.00069 0.00007
|
|
51 4PZ 0.00000 -0.00007 0.00091 0.00038 0.00001
|
|
52 5PX 0.00000 0.00004 0.00069 0.00030 0.00002
|
|
53 5PY 0.00000 -0.00004 -0.00197 -0.00092 -0.00007
|
|
54 5PZ 0.00000 -0.00001 0.00069 0.00030 0.00002
|
|
55 5 H 1S 0.00000 -0.00418 -0.01975 -0.01097 -0.00124
|
|
56 2S 0.00000 -0.00204 -0.01097 -0.00600 -0.00064
|
|
57 3S 0.00000 -0.00016 -0.00124 -0.00064 -0.00004
|
|
58 4PX 0.00000 0.00016 0.00125 0.00069 0.00007
|
|
59 4PY 0.00000 -0.00016 0.00091 0.00038 0.00001
|
|
60 4PZ 0.00000 -0.00007 0.00091 0.00038 0.00001
|
|
61 5PX 0.00000 -0.00004 -0.00197 -0.00092 -0.00007
|
|
62 5PY 0.00000 0.00004 0.00069 0.00030 0.00002
|
|
63 5PZ 0.00000 -0.00001 0.00069 0.00030 0.00002
|
|
31 32 33 34 35
|
|
31 4PX 0.00026
|
|
32 4PY 0.00023 0.00026
|
|
33 4PZ 0.00023 0.00023 0.00026
|
|
34 5PX 0.00002 0.00003 0.00003 0.00004
|
|
35 5PY 0.00003 0.00002 0.00003 0.00004 0.00004
|
|
36 5PZ 0.00003 0.00003 0.00002 0.00004 0.00004
|
|
37 3 H 1S -0.00091 -0.00091 0.00125 -0.00069 -0.00069
|
|
38 2S -0.00038 -0.00038 0.00069 -0.00030 -0.00030
|
|
39 3S -0.00001 -0.00001 0.00007 -0.00002 -0.00002
|
|
40 4PX -0.00009 -0.00011 -0.00003 -0.00005 -0.00003
|
|
41 4PY -0.00011 -0.00009 -0.00003 -0.00003 -0.00005
|
|
42 4PZ 0.00003 0.00003 -0.00003 0.00005 0.00005
|
|
43 5PX -0.00005 -0.00003 -0.00005 -0.00002 -0.00003
|
|
44 5PY -0.00003 -0.00005 -0.00005 -0.00003 -0.00002
|
|
45 5PZ 0.00008 0.00008 0.00009 0.00002 0.00002
|
|
46 4 H 1S -0.00091 0.00125 -0.00091 -0.00069 -0.00197
|
|
47 2S -0.00038 0.00069 -0.00038 -0.00030 -0.00092
|
|
48 3S -0.00001 0.00007 -0.00001 -0.00002 -0.00007
|
|
49 4PX -0.00009 -0.00003 -0.00011 -0.00005 -0.00008
|
|
50 4PY 0.00003 -0.00003 0.00003 0.00005 0.00009
|
|
51 4PZ -0.00011 -0.00003 -0.00009 -0.00003 -0.00008
|
|
52 5PX -0.00005 -0.00005 -0.00003 -0.00002 -0.00002
|
|
53 5PY 0.00008 0.00009 0.00008 0.00002 0.00001
|
|
54 5PZ -0.00003 -0.00005 -0.00005 -0.00003 -0.00002
|
|
55 5 H 1S 0.00125 -0.00091 -0.00091 -0.00197 -0.00069
|
|
56 2S 0.00069 -0.00038 -0.00038 -0.00092 -0.00030
|
|
57 3S 0.00007 -0.00001 -0.00001 -0.00007 -0.00002
|
|
58 4PX -0.00003 0.00003 0.00003 0.00009 0.00005
|
|
59 4PY -0.00003 -0.00009 -0.00011 -0.00008 -0.00005
|
|
60 4PZ -0.00003 -0.00011 -0.00009 -0.00008 -0.00003
|
|
61 5PX 0.00009 0.00008 0.00008 0.00001 0.00002
|
|
62 5PY -0.00005 -0.00005 -0.00003 -0.00002 -0.00002
|
|
63 5PZ -0.00005 -0.00003 -0.00005 -0.00002 -0.00003
|
|
36 37 38 39 40
|
|
36 5PZ 0.00004
|
|
37 3 H 1S -0.00197 0.17931
|
|
38 2S -0.00092 0.08681 0.04225
|
|
39 3S -0.00007 0.00676 0.00335 0.00029
|
|
40 4PX -0.00008 0.00635 0.00304 0.00023 0.00026
|
|
41 4PY -0.00008 0.00635 0.00304 0.00023 0.00023
|
|
42 4PZ 0.00009 -0.00635 -0.00304 -0.00023 -0.00023
|
|
43 5PX -0.00002 0.00015 0.00008 0.00001 0.00002
|
|
44 5PY -0.00002 0.00015 0.00008 0.00001 0.00003
|
|
45 5PZ 0.00001 -0.00015 -0.00008 -0.00001 -0.00003
|
|
46 4 H 1S -0.00069 -0.01975 -0.01097 -0.00124 -0.00125
|
|
47 2S -0.00030 -0.01097 -0.00600 -0.00064 -0.00069
|
|
48 3S -0.00002 -0.00124 -0.00064 -0.00004 -0.00007
|
|
49 4PX -0.00003 -0.00125 -0.00069 -0.00007 -0.00003
|
|
50 4PY 0.00005 -0.00091 -0.00038 -0.00001 -0.00003
|
|
51 4PZ -0.00005 0.00091 0.00038 0.00001 0.00003
|
|
52 5PX -0.00003 0.00197 0.00092 0.00007 0.00009
|
|
53 5PY 0.00002 -0.00069 -0.00030 -0.00002 -0.00005
|
|
54 5PZ -0.00002 0.00069 0.00030 0.00002 0.00005
|
|
55 5 H 1S -0.00069 -0.01975 -0.01097 -0.00124 0.00091
|
|
56 2S -0.00030 -0.01097 -0.00600 -0.00064 0.00038
|
|
57 3S -0.00002 -0.00124 -0.00064 -0.00004 0.00001
|
|
58 4PX 0.00005 -0.00091 -0.00038 -0.00001 -0.00009
|
|
59 4PY -0.00003 -0.00125 -0.00069 -0.00007 0.00003
|
|
60 4PZ -0.00005 0.00091 0.00038 0.00001 0.00011
|
|
61 5PX 0.00002 -0.00069 -0.00030 -0.00002 -0.00005
|
|
62 5PY -0.00003 0.00197 0.00092 0.00007 0.00008
|
|
63 5PZ -0.00002 0.00069 0.00030 0.00002 0.00003
|
|
41 42 43 44 45
|
|
41 4PY 0.00026
|
|
42 4PZ -0.00023 0.00026
|
|
43 5PX 0.00003 -0.00003 0.00004
|
|
44 5PY 0.00002 -0.00003 0.00004 0.00004
|
|
45 5PZ -0.00003 0.00002 -0.00004 -0.00004 0.00004
|
|
46 4 H 1S 0.00091 -0.00091 0.00197 0.00069 -0.00069
|
|
47 2S 0.00038 -0.00038 0.00092 0.00030 -0.00030
|
|
48 3S 0.00001 -0.00001 0.00007 0.00002 -0.00002
|
|
49 4PX 0.00003 -0.00003 0.00009 0.00005 -0.00005
|
|
50 4PY -0.00009 0.00011 -0.00008 -0.00005 0.00003
|
|
51 4PZ 0.00011 -0.00009 0.00008 0.00003 -0.00005
|
|
52 5PX 0.00008 -0.00008 0.00001 0.00002 -0.00002
|
|
53 5PY -0.00005 0.00003 -0.00002 -0.00002 0.00003
|
|
54 5PZ 0.00003 -0.00005 0.00002 0.00003 -0.00002
|
|
55 5 H 1S -0.00125 -0.00091 0.00069 0.00197 -0.00069
|
|
56 2S -0.00069 -0.00038 0.00030 0.00092 -0.00030
|
|
57 3S -0.00007 -0.00001 0.00002 0.00007 -0.00002
|
|
58 4PX -0.00003 0.00011 -0.00005 -0.00008 0.00003
|
|
59 4PY -0.00003 -0.00003 0.00005 0.00009 -0.00005
|
|
60 4PZ 0.00003 -0.00009 0.00003 0.00008 -0.00005
|
|
61 5PX -0.00005 0.00003 -0.00002 -0.00002 0.00003
|
|
62 5PY 0.00009 -0.00008 0.00002 0.00001 -0.00002
|
|
63 5PZ 0.00005 -0.00005 0.00003 0.00002 -0.00002
|
|
46 47 48 49 50
|
|
46 4 H 1S 0.17931
|
|
47 2S 0.08681 0.04225
|
|
48 3S 0.00676 0.00335 0.00029
|
|
49 4PX 0.00635 0.00304 0.00023 0.00026
|
|
50 4PY -0.00635 -0.00304 -0.00023 -0.00023 0.00026
|
|
51 4PZ 0.00635 0.00304 0.00023 0.00023 -0.00023
|
|
52 5PX 0.00015 0.00008 0.00001 0.00002 -0.00003
|
|
53 5PY -0.00015 -0.00008 -0.00001 -0.00003 0.00002
|
|
54 5PZ 0.00015 0.00008 0.00001 0.00003 -0.00003
|
|
55 5 H 1S -0.01975 -0.01097 -0.00124 0.00091 -0.00091
|
|
56 2S -0.01097 -0.00600 -0.00064 0.00038 -0.00038
|
|
57 3S -0.00124 -0.00064 -0.00004 0.00001 -0.00001
|
|
58 4PX -0.00091 -0.00038 -0.00001 -0.00009 0.00011
|
|
59 4PY 0.00091 0.00038 0.00001 0.00011 -0.00009
|
|
60 4PZ -0.00125 -0.00069 -0.00007 0.00003 -0.00003
|
|
61 5PX -0.00069 -0.00030 -0.00002 -0.00005 0.00003
|
|
62 5PY 0.00069 0.00030 0.00002 0.00003 -0.00005
|
|
63 5PZ 0.00197 0.00092 0.00007 0.00008 -0.00008
|
|
51 52 53 54 55
|
|
51 4PZ 0.00026
|
|
52 5PX 0.00003 0.00004
|
|
53 5PY -0.00003 -0.00004 0.00004
|
|
54 5PZ 0.00002 0.00004 -0.00004 0.00004
|
|
55 5 H 1S -0.00125 0.00069 -0.00069 0.00197 0.17931
|
|
56 2S -0.00069 0.00030 -0.00030 0.00092 0.08681
|
|
57 3S -0.00007 0.00002 -0.00002 0.00007 0.00676
|
|
58 4PX -0.00003 -0.00005 0.00003 -0.00008 -0.00635
|
|
59 4PY 0.00003 0.00003 -0.00005 0.00008 0.00635
|
|
60 4PZ -0.00003 0.00005 -0.00005 0.00009 0.00635
|
|
61 5PX -0.00005 -0.00002 0.00003 -0.00002 -0.00015
|
|
62 5PY 0.00005 0.00003 -0.00002 0.00002 0.00015
|
|
63 5PZ 0.00009 0.00002 -0.00002 0.00001 0.00015
|
|
56 57 58 59 60
|
|
56 2S 0.04225
|
|
57 3S 0.00335 0.00029
|
|
58 4PX -0.00304 -0.00023 0.00026
|
|
59 4PY 0.00304 0.00023 -0.00023 0.00026
|
|
60 4PZ 0.00304 0.00023 -0.00023 0.00023 0.00026
|
|
61 5PX -0.00008 -0.00001 0.00002 -0.00003 -0.00003
|
|
62 5PY 0.00008 0.00001 -0.00003 0.00002 0.00003
|
|
63 5PZ 0.00008 0.00001 -0.00003 0.00003 0.00002
|
|
61 62 63
|
|
61 5PX 0.00004
|
|
62 5PY -0.00004 0.00004
|
|
63 5PZ -0.00004 0.00004 0.00004
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07479
|
|
2 2S -0.28899 1.11826
|
|
3 3S 0.01366 -0.05338 0.16736
|
|
4 4S 0.01065 -0.04531 0.06643 0.02690
|
|
5 5S -0.00628 0.02827 -0.00711 -0.00339 0.00092
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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|
|
28 2 H 1S 0.00000 0.00418 0.17931
|
|
29 2S 0.00000 0.00204 0.08681 0.04225
|
|
30 3S 0.00000 0.00016 0.00676 0.00335 0.00029
|
|
31 4PX 0.00000 -0.00016 -0.00635 -0.00304 -0.00023
|
|
32 4PY 0.00000 -0.00016 -0.00635 -0.00304 -0.00023
|
|
33 4PZ 0.00000 -0.00007 -0.00635 -0.00304 -0.00023
|
|
34 5PX 0.00000 0.00004 -0.00015 -0.00008 -0.00001
|
|
35 5PY 0.00000 0.00004 -0.00015 -0.00008 -0.00001
|
|
36 5PZ 0.00000 -0.00001 -0.00015 -0.00008 -0.00001
|
|
37 3 H 1S 0.00000 0.00418 -0.01975 -0.01097 -0.00124
|
|
38 2S 0.00000 0.00204 -0.01097 -0.00600 -0.00064
|
|
39 3S 0.00000 0.00016 -0.00124 -0.00064 -0.00004
|
|
40 4PX 0.00000 0.00016 0.00091 0.00038 0.00001
|
|
41 4PY 0.00000 0.00016 0.00091 0.00038 0.00001
|
|
42 4PZ 0.00000 -0.00007 0.00125 0.00069 0.00007
|
|
43 5PX 0.00000 -0.00004 0.00069 0.00030 0.00002
|
|
44 5PY 0.00000 -0.00004 0.00069 0.00030 0.00002
|
|
45 5PZ 0.00000 -0.00001 -0.00197 -0.00092 -0.00007
|
|
46 4 H 1S 0.00000 -0.00418 -0.01975 -0.01097 -0.00124
|
|
47 2S 0.00000 -0.00204 -0.01097 -0.00600 -0.00064
|
|
48 3S 0.00000 -0.00016 -0.00124 -0.00064 -0.00004
|
|
49 4PX 0.00000 -0.00016 0.00091 0.00038 0.00001
|
|
50 4PY 0.00000 0.00016 0.00125 0.00069 0.00007
|
|
51 4PZ 0.00000 -0.00007 0.00091 0.00038 0.00001
|
|
52 5PX 0.00000 0.00004 0.00069 0.00030 0.00002
|
|
53 5PY 0.00000 -0.00004 -0.00197 -0.00092 -0.00007
|
|
54 5PZ 0.00000 -0.00001 0.00069 0.00030 0.00002
|
|
55 5 H 1S 0.00000 -0.00418 -0.01975 -0.01097 -0.00124
|
|
56 2S 0.00000 -0.00204 -0.01097 -0.00600 -0.00064
|
|
57 3S 0.00000 -0.00016 -0.00124 -0.00064 -0.00004
|
|
58 4PX 0.00000 0.00016 0.00125 0.00069 0.00007
|
|
59 4PY 0.00000 -0.00016 0.00091 0.00038 0.00001
|
|
60 4PZ 0.00000 -0.00007 0.00091 0.00038 0.00001
|
|
61 5PX 0.00000 -0.00004 -0.00197 -0.00092 -0.00007
|
|
62 5PY 0.00000 0.00004 0.00069 0.00030 0.00002
|
|
63 5PZ 0.00000 -0.00001 0.00069 0.00030 0.00002
|
|
31 32 33 34 35
|
|
31 4PX 0.00026
|
|
32 4PY 0.00023 0.00026
|
|
33 4PZ 0.00023 0.00023 0.00026
|
|
34 5PX 0.00002 0.00003 0.00003 0.00004
|
|
35 5PY 0.00003 0.00002 0.00003 0.00004 0.00004
|
|
36 5PZ 0.00003 0.00003 0.00002 0.00004 0.00004
|
|
37 3 H 1S -0.00091 -0.00091 0.00125 -0.00069 -0.00069
|
|
38 2S -0.00038 -0.00038 0.00069 -0.00030 -0.00030
|
|
39 3S -0.00001 -0.00001 0.00007 -0.00002 -0.00002
|
|
40 4PX -0.00009 -0.00011 -0.00003 -0.00005 -0.00003
|
|
41 4PY -0.00011 -0.00009 -0.00003 -0.00003 -0.00005
|
|
42 4PZ 0.00003 0.00003 -0.00003 0.00005 0.00005
|
|
43 5PX -0.00005 -0.00003 -0.00005 -0.00002 -0.00003
|
|
44 5PY -0.00003 -0.00005 -0.00005 -0.00003 -0.00002
|
|
45 5PZ 0.00008 0.00008 0.00009 0.00002 0.00002
|
|
46 4 H 1S -0.00091 0.00125 -0.00091 -0.00069 -0.00197
|
|
47 2S -0.00038 0.00069 -0.00038 -0.00030 -0.00092
|
|
48 3S -0.00001 0.00007 -0.00001 -0.00002 -0.00007
|
|
49 4PX -0.00009 -0.00003 -0.00011 -0.00005 -0.00008
|
|
50 4PY 0.00003 -0.00003 0.00003 0.00005 0.00009
|
|
51 4PZ -0.00011 -0.00003 -0.00009 -0.00003 -0.00008
|
|
52 5PX -0.00005 -0.00005 -0.00003 -0.00002 -0.00002
|
|
53 5PY 0.00008 0.00009 0.00008 0.00002 0.00001
|
|
54 5PZ -0.00003 -0.00005 -0.00005 -0.00003 -0.00002
|
|
55 5 H 1S 0.00125 -0.00091 -0.00091 -0.00197 -0.00069
|
|
56 2S 0.00069 -0.00038 -0.00038 -0.00092 -0.00030
|
|
57 3S 0.00007 -0.00001 -0.00001 -0.00007 -0.00002
|
|
58 4PX -0.00003 0.00003 0.00003 0.00009 0.00005
|
|
59 4PY -0.00003 -0.00009 -0.00011 -0.00008 -0.00005
|
|
60 4PZ -0.00003 -0.00011 -0.00009 -0.00008 -0.00003
|
|
61 5PX 0.00009 0.00008 0.00008 0.00001 0.00002
|
|
62 5PY -0.00005 -0.00005 -0.00003 -0.00002 -0.00002
|
|
63 5PZ -0.00005 -0.00003 -0.00005 -0.00002 -0.00003
|
|
36 37 38 39 40
|
|
36 5PZ 0.00004
|
|
37 3 H 1S -0.00197 0.17931
|
|
38 2S -0.00092 0.08681 0.04225
|
|
39 3S -0.00007 0.00676 0.00335 0.00029
|
|
40 4PX -0.00008 0.00635 0.00304 0.00023 0.00026
|
|
41 4PY -0.00008 0.00635 0.00304 0.00023 0.00023
|
|
42 4PZ 0.00009 -0.00635 -0.00304 -0.00023 -0.00023
|
|
43 5PX -0.00002 0.00015 0.00008 0.00001 0.00002
|
|
44 5PY -0.00002 0.00015 0.00008 0.00001 0.00003
|
|
45 5PZ 0.00001 -0.00015 -0.00008 -0.00001 -0.00003
|
|
46 4 H 1S -0.00069 -0.01975 -0.01097 -0.00124 -0.00125
|
|
47 2S -0.00030 -0.01097 -0.00600 -0.00064 -0.00069
|
|
48 3S -0.00002 -0.00124 -0.00064 -0.00004 -0.00007
|
|
49 4PX -0.00003 -0.00125 -0.00069 -0.00007 -0.00003
|
|
50 4PY 0.00005 -0.00091 -0.00038 -0.00001 -0.00003
|
|
51 4PZ -0.00005 0.00091 0.00038 0.00001 0.00003
|
|
52 5PX -0.00003 0.00197 0.00092 0.00007 0.00009
|
|
53 5PY 0.00002 -0.00069 -0.00030 -0.00002 -0.00005
|
|
54 5PZ -0.00002 0.00069 0.00030 0.00002 0.00005
|
|
55 5 H 1S -0.00069 -0.01975 -0.01097 -0.00124 0.00091
|
|
56 2S -0.00030 -0.01097 -0.00600 -0.00064 0.00038
|
|
57 3S -0.00002 -0.00124 -0.00064 -0.00004 0.00001
|
|
58 4PX 0.00005 -0.00091 -0.00038 -0.00001 -0.00009
|
|
59 4PY -0.00003 -0.00125 -0.00069 -0.00007 0.00003
|
|
60 4PZ -0.00005 0.00091 0.00038 0.00001 0.00011
|
|
61 5PX 0.00002 -0.00069 -0.00030 -0.00002 -0.00005
|
|
62 5PY -0.00003 0.00197 0.00092 0.00007 0.00008
|
|
63 5PZ -0.00002 0.00069 0.00030 0.00002 0.00003
|
|
41 42 43 44 45
|
|
41 4PY 0.00026
|
|
42 4PZ -0.00023 0.00026
|
|
43 5PX 0.00003 -0.00003 0.00004
|
|
44 5PY 0.00002 -0.00003 0.00004 0.00004
|
|
45 5PZ -0.00003 0.00002 -0.00004 -0.00004 0.00004
|
|
46 4 H 1S 0.00091 -0.00091 0.00197 0.00069 -0.00069
|
|
47 2S 0.00038 -0.00038 0.00092 0.00030 -0.00030
|
|
48 3S 0.00001 -0.00001 0.00007 0.00002 -0.00002
|
|
49 4PX 0.00003 -0.00003 0.00009 0.00005 -0.00005
|
|
50 4PY -0.00009 0.00011 -0.00008 -0.00005 0.00003
|
|
51 4PZ 0.00011 -0.00009 0.00008 0.00003 -0.00005
|
|
52 5PX 0.00008 -0.00008 0.00001 0.00002 -0.00002
|
|
53 5PY -0.00005 0.00003 -0.00002 -0.00002 0.00003
|
|
54 5PZ 0.00003 -0.00005 0.00002 0.00003 -0.00002
|
|
55 5 H 1S -0.00125 -0.00091 0.00069 0.00197 -0.00069
|
|
56 2S -0.00069 -0.00038 0.00030 0.00092 -0.00030
|
|
57 3S -0.00007 -0.00001 0.00002 0.00007 -0.00002
|
|
58 4PX -0.00003 0.00011 -0.00005 -0.00008 0.00003
|
|
59 4PY -0.00003 -0.00003 0.00005 0.00009 -0.00005
|
|
60 4PZ 0.00003 -0.00009 0.00003 0.00008 -0.00005
|
|
61 5PX -0.00005 0.00003 -0.00002 -0.00002 0.00003
|
|
62 5PY 0.00009 -0.00008 0.00002 0.00001 -0.00002
|
|
63 5PZ 0.00005 -0.00005 0.00003 0.00002 -0.00002
|
|
46 47 48 49 50
|
|
46 4 H 1S 0.17931
|
|
47 2S 0.08681 0.04225
|
|
48 3S 0.00676 0.00335 0.00029
|
|
49 4PX 0.00635 0.00304 0.00023 0.00026
|
|
50 4PY -0.00635 -0.00304 -0.00023 -0.00023 0.00026
|
|
51 4PZ 0.00635 0.00304 0.00023 0.00023 -0.00023
|
|
52 5PX 0.00015 0.00008 0.00001 0.00002 -0.00003
|
|
53 5PY -0.00015 -0.00008 -0.00001 -0.00003 0.00002
|
|
54 5PZ 0.00015 0.00008 0.00001 0.00003 -0.00003
|
|
55 5 H 1S -0.01975 -0.01097 -0.00124 0.00091 -0.00091
|
|
56 2S -0.01097 -0.00600 -0.00064 0.00038 -0.00038
|
|
57 3S -0.00124 -0.00064 -0.00004 0.00001 -0.00001
|
|
58 4PX -0.00091 -0.00038 -0.00001 -0.00009 0.00011
|
|
59 4PY 0.00091 0.00038 0.00001 0.00011 -0.00009
|
|
60 4PZ -0.00125 -0.00069 -0.00007 0.00003 -0.00003
|
|
61 5PX -0.00069 -0.00030 -0.00002 -0.00005 0.00003
|
|
62 5PY 0.00069 0.00030 0.00002 0.00003 -0.00005
|
|
63 5PZ 0.00197 0.00092 0.00007 0.00008 -0.00008
|
|
51 52 53 54 55
|
|
51 4PZ 0.00026
|
|
52 5PX 0.00003 0.00004
|
|
53 5PY -0.00003 -0.00004 0.00004
|
|
54 5PZ 0.00002 0.00004 -0.00004 0.00004
|
|
55 5 H 1S -0.00125 0.00069 -0.00069 0.00197 0.17931
|
|
56 2S -0.00069 0.00030 -0.00030 0.00092 0.08681
|
|
57 3S -0.00007 0.00002 -0.00002 0.00007 0.00676
|
|
58 4PX -0.00003 -0.00005 0.00003 -0.00008 -0.00635
|
|
59 4PY 0.00003 0.00003 -0.00005 0.00008 0.00635
|
|
60 4PZ -0.00003 0.00005 -0.00005 0.00009 0.00635
|
|
61 5PX -0.00005 -0.00002 0.00003 -0.00002 -0.00015
|
|
62 5PY 0.00005 0.00003 -0.00002 0.00002 0.00015
|
|
63 5PZ 0.00009 0.00002 -0.00002 0.00001 0.00015
|
|
56 57 58 59 60
|
|
56 2S 0.04225
|
|
57 3S 0.00335 0.00029
|
|
58 4PX -0.00304 -0.00023 0.00026
|
|
59 4PY 0.00304 0.00023 -0.00023 0.00026
|
|
60 4PZ 0.00304 0.00023 -0.00023 0.00023 0.00026
|
|
61 5PX -0.00008 -0.00001 0.00002 -0.00003 -0.00003
|
|
62 5PY 0.00008 0.00001 -0.00003 0.00002 0.00003
|
|
63 5PZ 0.00008 0.00001 -0.00003 0.00003 0.00002
|
|
61 62 63
|
|
61 5PX 0.00004
|
|
62 5PY -0.00004 0.00004
|
|
63 5PZ -0.00004 0.00004 0.00004
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.14958
|
|
2 2S -0.15066 2.23651
|
|
3 3S -0.00079 -0.01977 0.33472
|
|
4 4S 0.00076 -0.02405 0.11338 0.05380
|
|
5 5S -0.00021 0.00730 -0.00770 -0.00562 0.00183
|
|
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 0.00006 -0.00258 0.03709 0.01846 -0.00173
|
|
29 2S 0.00018 -0.00556 0.03134 0.01666 -0.00195
|
|
30 3S 0.00003 -0.00108 0.00134 0.00101 -0.00034
|
|
31 4PX 0.00000 -0.00013 0.00116 0.00027 -0.00001
|
|
32 4PY 0.00000 -0.00013 0.00116 0.00027 -0.00001
|
|
33 4PZ 0.00000 -0.00013 0.00116 0.00027 -0.00001
|
|
34 5PX 0.00002 -0.00072 0.00142 0.00050 -0.00003
|
|
35 5PY 0.00002 -0.00072 0.00142 0.00050 -0.00003
|
|
36 5PZ 0.00002 -0.00072 0.00142 0.00050 -0.00003
|
|
37 3 H 1S 0.00006 -0.00258 0.03709 0.01846 -0.00173
|
|
38 2S 0.00018 -0.00556 0.03134 0.01666 -0.00195
|
|
39 3S 0.00003 -0.00108 0.00134 0.00101 -0.00034
|
|
40 4PX 0.00000 -0.00013 0.00116 0.00027 -0.00001
|
|
41 4PY 0.00000 -0.00013 0.00116 0.00027 -0.00001
|
|
42 4PZ 0.00000 -0.00013 0.00116 0.00027 -0.00001
|
|
43 5PX 0.00002 -0.00072 0.00142 0.00050 -0.00003
|
|
44 5PY 0.00002 -0.00072 0.00142 0.00050 -0.00003
|
|
45 5PZ 0.00002 -0.00072 0.00142 0.00050 -0.00003
|
|
46 4 H 1S 0.00006 -0.00258 0.03709 0.01846 -0.00173
|
|
47 2S 0.00018 -0.00556 0.03134 0.01666 -0.00195
|
|
48 3S 0.00003 -0.00108 0.00134 0.00101 -0.00034
|
|
49 4PX 0.00000 -0.00013 0.00116 0.00027 -0.00001
|
|
50 4PY 0.00000 -0.00013 0.00116 0.00027 -0.00001
|
|
51 4PZ 0.00000 -0.00013 0.00116 0.00027 -0.00001
|
|
52 5PX 0.00002 -0.00072 0.00142 0.00050 -0.00003
|
|
53 5PY 0.00002 -0.00072 0.00142 0.00050 -0.00003
|
|
54 5PZ 0.00002 -0.00072 0.00142 0.00050 -0.00003
|
|
55 5 H 1S 0.00006 -0.00258 0.03709 0.01846 -0.00173
|
|
56 2S 0.00018 -0.00556 0.03134 0.01666 -0.00195
|
|
57 3S 0.00003 -0.00108 0.00134 0.00101 -0.00034
|
|
58 4PX 0.00000 -0.00013 0.00116 0.00027 -0.00001
|
|
59 4PY 0.00000 -0.00013 0.00116 0.00027 -0.00001
|
|
60 4PZ 0.00000 -0.00013 0.00116 0.00027 -0.00001
|
|
61 5PX 0.00002 -0.00072 0.00142 0.00050 -0.00003
|
|
62 5PY 0.00002 -0.00072 0.00142 0.00050 -0.00003
|
|
63 5PZ 0.00002 -0.00072 0.00142 0.00050 -0.00003
|
|
6 7 8 9 10
|
|
6 6PX 2.02782
|
|
7 6PY 0.00000 2.02782
|
|
8 6PZ 0.00000 0.00000 2.02782
|
|
9 7PX -0.01916 0.00000 0.00000 0.22441
|
|
10 7PY 0.00000 -0.01916 0.00000 0.00000 0.22441
|
|
11 7PZ 0.00000 0.00000 -0.01916 0.00000 0.00000
|
|
12 8PX -0.00405 0.00000 0.00000 0.08424 0.00000
|
|
13 8PY 0.00000 -0.00405 0.00000 0.00000 0.08424
|
|
14 8PZ 0.00000 0.00000 -0.00405 0.00000 0.00000
|
|
15 9PX 0.00013 0.00000 0.00000 -0.00164 0.00000
|
|
16 9PY 0.00000 0.00013 0.00000 0.00000 -0.00164
|
|
17 9PZ 0.00000 0.00000 0.00013 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 -0.00149 -0.00149 -0.00149 0.03423 0.03423
|
|
29 2S -0.00131 -0.00131 -0.00131 0.01621 0.01621
|
|
30 3S -0.00003 -0.00003 -0.00003 0.00033 0.00033
|
|
31 4PX -0.00001 -0.00005 -0.00005 0.00004 0.00094
|
|
32 4PY -0.00005 -0.00001 -0.00005 0.00094 0.00004
|
|
33 4PZ -0.00005 -0.00005 -0.00001 0.00094 0.00094
|
|
34 5PX 0.00004 -0.00010 -0.00010 -0.00010 -0.00028
|
|
35 5PY -0.00010 0.00004 -0.00010 -0.00028 -0.00010
|
|
36 5PZ -0.00010 -0.00010 0.00004 -0.00028 -0.00028
|
|
37 3 H 1S -0.00149 -0.00149 -0.00149 0.03423 0.03423
|
|
38 2S -0.00131 -0.00131 -0.00131 0.01621 0.01621
|
|
39 3S -0.00003 -0.00003 -0.00003 0.00033 0.00033
|
|
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|
|
52 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
53 5PY 0.00001 0.00001 0.00000 0.00001 0.00002
|
|
54 5PZ 0.00001 0.00001 0.00000 0.00002 0.00001
|
|
55 5 H 1S 0.00000 0.00001 0.00019 0.00000 0.00019
|
|
56 2S 0.00000 0.00004 0.00017 0.00000 0.00017
|
|
57 3S 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
58 4PX 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
59 4PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
60 4PZ 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
61 5PX 0.00000 0.00001 0.00001 0.00000 0.00002
|
|
62 5PY 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
63 5PZ 0.00000 0.00001 0.00002 0.00000 0.00001
|
|
46 47 48 49 50
|
|
46 4 H 1S 0.35863
|
|
47 2S 0.11890 0.08451
|
|
48 3S 0.00411 0.00474 0.00058
|
|
49 4PX 0.00000 0.00000 0.00000 0.00052
|
|
50 4PY 0.00000 0.00000 0.00000 0.00000 0.00052
|
|
51 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 5PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
53 5PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
54 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5 H 1S -0.00025 -0.00195 -0.00042 0.00001 0.00001
|
|
56 2S -0.00195 -0.00335 -0.00055 0.00004 0.00004
|
|
57 3S -0.00042 -0.00055 -0.00006 0.00000 0.00000
|
|
58 4PX 0.00001 0.00004 0.00000 0.00000 0.00000
|
|
59 4PY 0.00001 0.00004 0.00000 0.00000 0.00000
|
|
60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PX 0.00019 0.00017 0.00001 0.00001 0.00001
|
|
62 5PY 0.00019 0.00017 0.00001 0.00001 0.00001
|
|
63 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 4PZ 0.00052
|
|
52 5PX 0.00000 0.00009
|
|
53 5PY 0.00000 0.00000 0.00009
|
|
54 5PZ 0.00002 0.00000 0.00000 0.00009
|
|
55 5 H 1S 0.00000 0.00019 0.00019 0.00000 0.35863
|
|
56 2S 0.00000 0.00017 0.00017 0.00000 0.11890
|
|
57 3S 0.00000 0.00001 0.00001 0.00000 0.00411
|
|
58 4PX 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
59 4PY 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
60 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
61 5PX 0.00000 0.00001 0.00002 0.00000 0.00000
|
|
62 5PY 0.00000 0.00002 0.00001 0.00000 0.00000
|
|
63 5PZ 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
56 57 58 59 60
|
|
56 2S 0.08451
|
|
57 3S 0.00474 0.00058
|
|
58 4PX 0.00000 0.00000 0.00052
|
|
59 4PY 0.00000 0.00000 0.00000 0.00052
|
|
60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00052
|
|
61 5PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
62 5PY 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
63 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
61 62 63
|
|
61 5PX 0.00009
|
|
62 5PY 0.00000 0.00009
|
|
63 5PZ 0.00000 0.00000 0.00009
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 2.00008 1.00004 1.00004 0.00000
|
|
2 2S 2.00230 1.00115 1.00115 0.00000
|
|
3 3S 0.72997 0.36499 0.36499 0.00000
|
|
4 4S 0.29204 0.14602 0.14602 0.00000
|
|
5 5S -0.02098 -0.01049 -0.01049 0.00000
|
|
6 6PX 1.99230 0.99615 0.99615 0.00000
|
|
7 6PY 1.99230 0.99615 0.99615 0.00000
|
|
8 6PZ 1.99230 0.99615 0.99615 0.00000
|
|
9 7PX 0.49592 0.24796 0.24796 0.00000
|
|
10 7PY 0.49592 0.24796 0.24796 0.00000
|
|
11 7PZ 0.49592 0.24796 0.24796 0.00000
|
|
12 8PX 0.31420 0.15710 0.15710 0.00000
|
|
13 8PY 0.31420 0.15710 0.15710 0.00000
|
|
14 8PZ 0.31420 0.15710 0.15710 0.00000
|
|
15 9PX -0.00919 -0.00460 -0.00460 0.00000
|
|
16 9PY -0.00919 -0.00460 -0.00460 0.00000
|
|
17 9PZ -0.00919 -0.00460 -0.00460 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.07382 0.03691 0.03691 0.00000
|
|
20 10D-1 0.07382 0.03691 0.03691 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.07382 0.03691 0.03691 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.01280 0.00640 0.00640 0.00000
|
|
25 11D-1 0.01280 0.00640 0.00640 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.01280 0.00640 0.00640 0.00000
|
|
28 2 H 1S 0.73080 0.36540 0.36540 0.00000
|
|
29 2S 0.33284 0.16642 0.16642 0.00000
|
|
30 3S 0.00991 0.00495 0.00495 0.00000
|
|
31 4PX 0.00419 0.00210 0.00210 0.00000
|
|
32 4PY 0.00419 0.00210 0.00210 0.00000
|
|
33 4PZ 0.00419 0.00210 0.00210 0.00000
|
|
34 5PX 0.00105 0.00052 0.00052 0.00000
|
|
35 5PY 0.00105 0.00052 0.00052 0.00000
|
|
36 5PZ 0.00105 0.00052 0.00052 0.00000
|
|
37 3 H 1S 0.73080 0.36540 0.36540 0.00000
|
|
38 2S 0.33284 0.16642 0.16642 0.00000
|
|
39 3S 0.00991 0.00495 0.00495 0.00000
|
|
40 4PX 0.00419 0.00210 0.00210 0.00000
|
|
41 4PY 0.00419 0.00210 0.00210 0.00000
|
|
42 4PZ 0.00419 0.00210 0.00210 0.00000
|
|
43 5PX 0.00105 0.00052 0.00052 0.00000
|
|
44 5PY 0.00105 0.00052 0.00052 0.00000
|
|
45 5PZ 0.00105 0.00052 0.00052 0.00000
|
|
46 4 H 1S 0.73080 0.36540 0.36540 0.00000
|
|
47 2S 0.33284 0.16642 0.16642 0.00000
|
|
48 3S 0.00991 0.00495 0.00495 0.00000
|
|
49 4PX 0.00419 0.00210 0.00210 0.00000
|
|
50 4PY 0.00419 0.00210 0.00210 0.00000
|
|
51 4PZ 0.00419 0.00210 0.00210 0.00000
|
|
52 5PX 0.00105 0.00052 0.00052 0.00000
|
|
53 5PY 0.00105 0.00052 0.00052 0.00000
|
|
54 5PZ 0.00105 0.00052 0.00052 0.00000
|
|
55 5 H 1S 0.73080 0.36540 0.36540 0.00000
|
|
56 2S 0.33284 0.16642 0.16642 0.00000
|
|
57 3S 0.00991 0.00495 0.00495 0.00000
|
|
58 4PX 0.00419 0.00210 0.00210 0.00000
|
|
59 4PY 0.00419 0.00210 0.00210 0.00000
|
|
60 4PZ 0.00419 0.00210 0.00210 0.00000
|
|
61 5PX 0.00105 0.00052 0.00052 0.00000
|
|
62 5PY 0.00105 0.00052 0.00052 0.00000
|
|
63 5PZ 0.00105 0.00052 0.00052 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5
|
|
1 Si 11.997817 0.411281 0.411281 0.411281 0.411281
|
|
2 H 0.411281 0.701130 -0.007716 -0.007716 -0.007716
|
|
3 H 0.411281 -0.007716 0.701130 -0.007716 -0.007716
|
|
4 H 0.411281 -0.007716 -0.007716 0.701130 -0.007716
|
|
5 H 0.411281 -0.007716 -0.007716 -0.007716 0.701130
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5
|
|
1 Si 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Si 0.357057 0.000000
|
|
2 H -0.089264 0.000000
|
|
3 H -0.089264 0.000000
|
|
4 H -0.089264 0.000000
|
|
5 H -0.089264 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>= 69.0026
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.8631 YY= -16.8631 ZZ= -16.8631
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0000 YY= 0.0000 ZZ= 0.0000
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= -1.4000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -43.5234 YYYY= -43.5234 ZZZZ= -43.5234 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -14.3201 XXZZ= -14.3201 YYZZ= -14.3201
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.130182261446D+01 E-N=-7.366220196091D+02 KE= 2.911756908893D+02
|
|
Symmetry A KE= 2.130841505847D+02
|
|
Symmetry B1 KE= 2.603051343487D+01
|
|
Symmetry B2 KE= 2.603051343487D+01
|
|
Symmetry B3 KE= 2.603051343487D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -68.784852 92.240618
|
|
2 (A1)--O -6.133170 13.239671
|
|
3 (T2)--O -4.239189 12.193449
|
|
4 (T2)--O -4.239189 12.193449
|
|
5 (T2)--O -4.239189 12.193449
|
|
6 (A1)--O -0.732592 1.061785
|
|
7 (T2)--O -0.484566 0.821807
|
|
8 (T2)--O -0.484566 0.821807
|
|
9 (T2)--O -0.484566 0.821807
|
|
10 (A1)--V 0.037228 0.096105
|
|
11 (T2)--V 0.060848 0.082946
|
|
12 (T2)--V 0.060848 0.082946
|
|
13 (T2)--V 0.060848 0.082946
|
|
14 (T2)--V 0.090806 0.140247
|
|
15 (T2)--V 0.090806 0.140247
|
|
16 (T2)--V 0.090806 0.140247
|
|
17 (A1)--V 0.166431 0.441583
|
|
18 (T2)--V 0.191593 0.486188
|
|
19 (T2)--V 0.191593 0.486188
|
|
20 (T2)--V 0.191593 0.486188
|
|
21 (E)--V 0.199781 0.279599
|
|
22 (E)--V 0.199781 0.279599
|
|
23 (A1)--V 0.289847 0.822440
|
|
24 (T2)--V 0.361119 0.555179
|
|
25 (T2)--V 0.361119 0.555179
|
|
26 (T2)--V 0.361119 0.555179
|
|
27 (T2)--V 0.381293 0.620999
|
|
28 (T2)--V 0.381293 0.620999
|
|
29 (T2)--V 0.381293 0.620999
|
|
30 (T1)--V 0.444206 0.507224
|
|
31 (T1)--V 0.444206 0.507224
|
|
32 (T1)--V 0.444206 0.507224
|
|
33 (E)--V 0.501812 0.666243
|
|
34 (E)--V 0.501812 0.666243
|
|
35 (T2)--V 0.581142 0.626063
|
|
36 (T2)--V 0.581142 0.626063
|
|
37 (T2)--V 0.581142 0.626063
|
|
38 (A1)--V 0.617826 0.849881
|
|
39 (T2)--V 0.660616 1.420394
|
|
40 (T2)--V 0.660616 1.420394
|
|
41 (T2)--V 0.660616 1.420394
|
|
42 (A1)--V 0.740471 1.933518
|
|
43 (E)--V 0.844861 1.166190
|
|
44 (E)--V 0.844861 1.166190
|
|
45 (T2)--V 0.986122 2.129505
|
|
46 (T2)--V 0.986122 2.129505
|
|
47 (T2)--V 0.986122 2.129505
|
|
48 (A1)--V 1.092526 1.668827
|
|
49 (T2)--V 1.363797 2.132759
|
|
50 (T2)--V 1.363797 2.132759
|
|
51 (T2)--V 1.363797 2.132759
|
|
52 (T1)--V 1.788728 2.125086
|
|
53 (T1)--V 1.788728 2.125086
|
|
54 (T1)--V 1.788728 2.125086
|
|
55 (T2)--V 1.998023 2.347746
|
|
56 (T2)--V 1.998023 2.347746
|
|
57 (T2)--V 1.998023 2.347746
|
|
58 (E)--V 2.140444 2.477537
|
|
59 (E)--V 2.140444 2.477537
|
|
60 (A1)--V 2.154056 2.949194
|
|
61 (T2)--V 2.304556 3.249898
|
|
62 (T2)--V 2.304556 3.249898
|
|
63 (T2)--V 2.304556 3.249898
|
|
Total kinetic energy from orbitals= 2.911756908893D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Si(29) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Thu Apr 4 19:47:32 2019, MaxMem= 13421772800 cpu: 4.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H4Si1\LOOS\04-Apr-201
|
|
9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Si\H,1,1.48241
|
|
986\H,1,1.48241986,2,109.47122063\H,1,1.48241986,2,109.47122063,3,120.
|
|
,0\H,1,1.48241986,2,109.47122063,3,-120.,0\\Version=ES64L-G09RevD.01\S
|
|
tate=1-A1\HF=-291.2432212\MP2=-291.3649459\MP3=-291.3906461\PUHF=-291.
|
|
2432212\PMP2-0=-291.3649459\MP4SDQ=-291.3957083\CCSD=-291.3967238\CCSD
|
|
(T)=-291.3996101\RMSD=7.192e-09\PG=TD [O(Si1),4C3(H1)]\\@
|
|
|
|
|
|
Make no judgements where you have no compassion.
|
|
-- Anne McCaffrey
|
|
Job cpu time: 0 days 0 hours 56 minutes 3.2 seconds.
|
|
File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Thu Apr 4 19:47:33 2019.
|