2227 lines
137 KiB
Plaintext
2227 lines
137 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=Si.inp
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Output=Si.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42961/Gau-10293.inp" -scrdir="/mnt/beegfs/tmpdir/42961/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 10294.
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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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3-Apr-2019
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******************************************
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=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 Wed Apr 3 23:45:18 2019, MaxMem= 0 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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Si
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NAtoms= 1 NQM= 1 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1
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IAtWgt= 28
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AtmWgt= 27.9769284
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NucSpn= 0
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 0.0000000
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AtZNuc= 14.0000000
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Leave Link 101 at Wed Apr 3 23:45:18 2019, MaxMem= 33554432 cpu: 0.2
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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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---------------------------------------------------------------------
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Stoichiometry Si(3)
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Framework group OH[O(Si)]
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Deg. of freedom 0
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Full point group OH NOp 48
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup C1 NOp 1
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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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---------------------------------------------------------------------
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Leave Link 202 at Wed Apr 3 23:45:19 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 12 primitive shells out of 64 were deleted.
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AO basis set (Overlap normalization):
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Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.2549000000D+06 0.6238088535D-04
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0.3819000000D+05 0.4845466693D-03
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0.8690000000D+04 0.2539893209D-02
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0.2462000000D+04 0.1056456546D-01
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0.8048000000D+03 0.3680078696D-01
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0.2913000000D+03 0.1072426597D+00
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0.1136000000D+03 0.2473382989D+00
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0.4675000000D+02 0.3897534068D+00
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0.1982000000D+02 0.3006716394D+00
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0.7708000000D+01 0.5650090631D-01
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0.1402000000D+01 0.6226991515D-02
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Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.2462000000D+04 -0.1752058729D-04
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0.8048000000D+03 -0.2181197954D-03
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0.2913000000D+03 -0.1903662287D-02
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0.1136000000D+03 -0.1154945923D-01
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0.4675000000D+02 -0.4976382836D-01
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0.1982000000D+02 -0.9938072155D-01
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0.7708000000D+01 0.9431175782D-01
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0.3340000000D+01 0.5435385708D+00
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0.1402000000D+01 0.4759770115D+00
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Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.2462000000D+04 -0.1686141182D-05
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0.8048000000D+03 0.4746598974D-05
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0.1136000000D+03 0.2340735485D-03
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0.4675000000D+02 0.9113181297D-03
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0.1982000000D+02 0.4034121524D-02
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0.7708000000D+01 -0.5457607873D-02
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0.3340000000D+01 -0.7221273589D-01
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0.1402000000D+01 -0.3182587179D+00
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0.2070000000D+00 0.1142213504D+01
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Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.4387000000D+00 0.1000000000D+01
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Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
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0.7944000000D-01 0.1000000000D+01
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Atom Si1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
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0.3300000000D-01 0.1000000000D+01
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Atom Si1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.4815000000D+03 0.2085549471D-02
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0.1139000000D+03 0.1667619837D-01
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0.3623000000D+02 0.7753893526D-01
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0.1334000000D+02 0.2313987378D+00
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0.5252000000D+01 0.4239367733D+00
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0.2120000000D+01 0.4277947460D+00
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Atom Si1 Shell 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.1139000000D+03 -0.2184944274D-03
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0.3623000000D+02 -0.4051387665D-03
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0.1334000000D+02 -0.7285939736D-02
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0.5252000000D+01 -0.5757615037D-02
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0.2120000000D+01 -0.5337060557D-01
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0.2528000000D+00 0.1015139649D+01
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Atom Si1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.8561000000D+00 0.1000000000D+01
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Atom Si1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
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0.7889000000D-01 0.1000000000D+01
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Atom Si1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
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0.2370000000D-01 0.1000000000D+01
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Atom Si1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
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0.1590000000D+00 0.1000000000D+01
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Atom Si1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
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0.4810000000D+00 0.1000000000D+01
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Atom Si1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
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0.5560000000D-01 0.1000000000D+01
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Atom Si1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
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0.3360000000D+00 0.1000000000D+01
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Atom Si1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000
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0.1250000000D+00 0.1000000000D+01
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There are 15 symmetry adapted cartesian basis functions of AG symmetry.
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There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 2 symmetry adapted cartesian basis functions of AU symmetry.
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There are 11 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 12 symmetry adapted basis functions of AG symmetry.
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There are 3 symmetry adapted basis functions of B1G symmetry.
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There are 3 symmetry adapted basis functions of B2G symmetry.
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There are 3 symmetry adapted basis functions of B3G symmetry.
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There are 2 symmetry adapted basis functions of AU symmetry.
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There are 9 symmetry adapted basis functions of B1U symmetry.
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There are 9 symmetry adapted basis functions of B2U symmetry.
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There are 9 symmetry adapted basis functions of B3U symmetry.
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50 basis functions, 115 primitive gaussians, 59 cartesian basis functions
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8 alpha electrons 6 beta electrons
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nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 SFac= 1.00D+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 Wed Apr 3 23:45:19 2019, MaxMem= 33554432 cpu: 0.1
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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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NBasis= 50 RedAO= T EigKep= 4.12D-02 NBF= 12 3 3 3 2 9 9 9
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NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9
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Leave Link 302 at Wed Apr 3 23:45:19 2019, MaxMem= 33554432 cpu: 0.2
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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 Wed Apr 3 23:45:19 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.37D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+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= -288.450936267127
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
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Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
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(EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
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(EG) (EG) (A1G) (T2U) (T2U) (T2U) (A2U) (T1U)
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(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U)
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(T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1U) (T1U)
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(T1U) (A1G)
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Leave Link 401 at Wed Apr 3 23:45:19 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=2828317.
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IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248
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LenX= 33302248 LenY= 33298326
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-04
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Density has only Abelian symmetry.
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E= -288.837639910175
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DIIS: error= 6.04D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -288.837639910175 IErMin= 1 ErrMin= 6.04D-02
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ErrMax= 6.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-02 BMatP= 6.34D-02
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IDIUse=3 WtCom= 3.96D-01 WtEn= 6.04D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.079 Goal= None Shift= 0.000
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GapD= 0.079 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
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Damping current iteration by 2.50D-01
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RMSDP=3.43D-03 MaxDP=6.72D-02 OVMax= 6.79D-02
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Cycle 2 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -288.841052533865 Delta-E= -0.003412623690 Rises=F Damp=T
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DIIS: error= 4.48D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -288.841052533865 IErMin= 2 ErrMin= 4.48D-02
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ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.40D-02 BMatP= 6.34D-02
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IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01
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Coeff-Com: -0.244D+01 0.344D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.134D+01 0.234D+01
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Gap= 0.060 Goal= None Shift= 0.000
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RMSDP=4.92D-03 MaxDP=9.54D-02 DE=-3.41D-03 OVMax= 1.91D-01
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Cycle 3 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -288.838035332730 Delta-E= 0.003017201135 Rises=F Damp=F
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DIIS: error= 1.46D-02 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 2 EnMin= -288.841052533865 IErMin= 3 ErrMin= 1.46D-02
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ErrMax= 1.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-03 BMatP= 3.40D-02
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IDIUse=3 WtCom= 8.54D-01 WtEn= 1.46D-01
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Coeff-Com: -0.129D+01 0.176D+01 0.536D+00
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Coeff-En: 0.000D+00 0.610D+00 0.390D+00
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Coeff: -0.110D+01 0.159D+01 0.515D+00
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Gap= 0.065 Goal= None Shift= 0.000
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RMSDP=3.00D-03 MaxDP=6.17D-02 DE= 3.02D-03 OVMax= 1.02D-01
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Cycle 4 Pass 1 IDiag 1:
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Density matrix breaks symmetry, PCut= 1.00D-07
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Density has only Abelian symmetry.
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E= -288.850062827469 Delta-E= -0.012027494739 Rises=F Damp=F
|
|
DIIS: error= 5.82D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -288.850062827469 IErMin= 4 ErrMin= 5.82D-03
|
|
ErrMax= 5.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-04 BMatP= 3.80D-03
|
|
IDIUse=3 WtCom= 9.42D-01 WtEn= 5.82D-02
|
|
Coeff-Com: -0.495D+00 0.667D+00-0.176D+00 0.100D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.466D+00 0.628D+00-0.166D+00 0.100D+01
|
|
Gap= 0.065 Goal= None Shift= 0.000
|
|
RMSDP=1.25D-03 MaxDP=2.62D-02 DE=-1.20D-02 OVMax= 4.35D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.852043318429 Delta-E= -0.001980490960 Rises=F Damp=F
|
|
DIIS: error= 2.13D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -288.852043318429 IErMin= 5 ErrMin= 2.13D-03
|
|
ErrMax= 2.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.28D-05 BMatP= 5.98D-04
|
|
IDIUse=3 WtCom= 9.79D-01 WtEn= 2.13D-02
|
|
Coeff-Com: -0.204D+00 0.272D+00 0.157D+00-0.740D+00 0.152D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.200D+00 0.267D+00 0.154D+00-0.724D+00 0.150D+01
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=3.30D-04 MaxDP=6.99D-03 DE=-1.98D-03 OVMax= 1.17D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.852271210648 Delta-E= -0.000227892219 Rises=F Damp=F
|
|
DIIS: error= 1.12D-03 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -288.852271210648 IErMin= 6 ErrMin= 1.12D-03
|
|
ErrMax= 1.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-05 BMatP= 8.28D-05
|
|
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.12D-02
|
|
Coeff-Com: -0.381D-01 0.525D-01 0.411D-02-0.215D+00 0.940D-01 0.110D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.377D-01 0.519D-01 0.407D-02-0.213D+00 0.929D-01 0.110D+01
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=3.43D-04 MaxDP=7.41D-03 DE=-2.28D-04 OVMax= 1.17D-02
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.852355945748 Delta-E= -0.000084735100 Rises=F Damp=F
|
|
DIIS: error= 1.54D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -288.852355945748 IErMin= 7 ErrMin= 1.54D-04
|
|
ErrMax= 1.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-07 BMatP= 2.11D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.54D-03
|
|
Coeff-Com: -0.120D-02 0.204D-02-0.478D-02-0.118D-01-0.939D-01 0.188D+00
|
|
Coeff-Com: 0.922D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: -0.119D-02 0.204D-02-0.477D-02-0.118D-01-0.938D-01 0.187D+00
|
|
Coeff: 0.922D+00
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=4.92D-05 MaxDP=1.03D-03 DE=-8.47D-05 OVMax= 1.79D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.852357448265 Delta-E= -0.000001502518 Rises=F Damp=F
|
|
DIIS: error= 6.85D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -288.852357448265 IErMin= 8 ErrMin= 6.85D-06
|
|
ErrMax= 6.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 4.11D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.150D-04-0.527D-04 0.219D-03-0.209D-02 0.145D-01 0.260D-01
|
|
Coeff-Com: -0.305D+00 0.127D+01
|
|
Coeff: 0.150D-04-0.527D-04 0.219D-03-0.209D-02 0.145D-01 0.260D-01
|
|
Coeff: -0.305D+00 0.127D+01
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=3.24D-06 MaxDP=8.46D-05 DE=-1.50D-06 OVMax= 7.75D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.852357452012 Delta-E= -0.000000003746 Rises=F Damp=F
|
|
DIIS: error= 4.08D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -288.852357452012 IErMin= 9 ErrMin= 4.08D-07
|
|
ErrMax= 4.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 1.20D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.685D-07 0.234D-05 0.103D-04 0.350D-03-0.176D-02-0.671D-02
|
|
Coeff-Com: 0.526D-01-0.208D+00 0.116D+01
|
|
Coeff: -0.685D-07 0.234D-05 0.103D-04 0.350D-03-0.176D-02-0.671D-02
|
|
Coeff: 0.526D-01-0.208D+00 0.116D+01
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=1.68D-07 MaxDP=4.09D-06 DE=-3.75D-09 OVMax= 3.58D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.852357452023 Delta-E= -0.000000000011 Rises=F Damp=F
|
|
DIIS: error= 3.34D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -288.852357452023 IErMin=10 ErrMin= 3.34D-08
|
|
ErrMax= 3.34D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-14 BMatP= 4.05D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.750D-07-0.154D-06-0.164D-05-0.274D-04 0.175D-03 0.611D-03
|
|
Coeff-Com: -0.515D-02 0.184D-01-0.138D+00 0.112D+01
|
|
Coeff: -0.750D-07-0.154D-06-0.164D-05-0.274D-04 0.175D-03 0.611D-03
|
|
Coeff: -0.515D-02 0.184D-01-0.138D+00 0.112D+01
|
|
Gap= 0.066 Goal= None Shift= 0.000
|
|
RMSDP=7.93D-09 MaxDP=1.53D-07 DE=-1.14D-11 OVMax= 1.67D-07
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -288.852357452 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.79D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.888438046087D+02 PE=-6.893877230563D+02 EE= 1.116915609955D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Wed Apr 3 23:45:20 2019, MaxMem= 33554432 cpu: 0.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 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>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 2.37D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.58D-04
|
|
Largest core mixing into a valence orbital is 1.36D-04
|
|
Largest valence mixing into a core orbital is 3.97D-04
|
|
Largest core mixing into a valence orbital is 1.76D-04
|
|
Range of M.O.s used for correlation: 6 50
|
|
NBasis= 50 NAE= 8 NBE= 6 NFC= 5 NFV= 0
|
|
NROrb= 45 NOA= 3 NOB= 1 NVA= 42 NVB= 44
|
|
Singles contribution to E2= -0.2445639862D-02
|
|
Leave Link 801 at Wed Apr 3 23:45:21 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 3 LenV= 33269867
|
|
LASXX= 16350 LTotXX= 16350 LenRXX= 16350
|
|
LTotAB= 17992 MaxLAS= 238950 LenRXY= 238950
|
|
NonZer= 259200 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 976196
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 3.
|
|
(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= 2 MOrb= 1 LenV= 33269867
|
|
LASXX= 5722 LTotXX= 5722 LenRXX= 79650
|
|
LTotAB= 5471 MaxLAS= 79650 LenRXY= 5471
|
|
NonZer= 86400 LenScr= 720896 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 806017
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 1.
|
|
(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 = 0.6788721116D-02 E2= -0.1030767665D-01
|
|
alpha-beta T2 = 0.3136069687D-01 E2= -0.4824598193D-01
|
|
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
|
|
ANorm= 0.1020133399D+01
|
|
E2 = -0.6099929844D-01 EUMP2 = -0.28891335675046D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.28885235745D+03 E(PMP2)= -0.28891335675D+03
|
|
Leave Link 804 at Wed Apr 3 23:45:23 2019, MaxMem= 33554432 cpu: 1.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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=2763196.
|
|
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= 1275 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= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
MP4(R+Q)= 0.16568644D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.7364682D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0590096066
|
|
E3= -0.14546913D-01 EROMP3= -0.28892790366D+03
|
|
E4(SDQ)= -0.28045066D-02 ROMP4(SDQ)= -0.28893070817D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.58939518E-01 E(Corr)= -288.91129697
|
|
NORM(A)= 0.10186644D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.2362083D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0608358693
|
|
DE(Corr)= -0.73048862E-01 E(CORR)= -288.92540631 Delta=-1.41D-02
|
|
NORM(A)= 0.10199744D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.1257024D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0758879981
|
|
DE(Corr)= -0.73529057E-01 E(CORR)= -288.92588651 Delta=-4.80D-04
|
|
NORM(A)= 0.10339332D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.8653412D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0760576610
|
|
DE(Corr)= -0.77818352E-01 E(CORR)= -288.93017580 Delta=-4.29D-03
|
|
NORM(A)= 0.10343981D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.6877085D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0807037129
|
|
DE(Corr)= -0.77954679E-01 E(CORR)= -288.93031213 Delta=-1.36D-04
|
|
NORM(A)= 0.10399374D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.2888283D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0786147750
|
|
DE(Corr)= -0.79247525E-01 E(CORR)= -288.93160498 Delta=-1.29D-03
|
|
NORM(A)= 0.10373844D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 5.8357628D-04 conv= 1.00D-05.
|
|
RLE energy= -0.0787037002
|
|
DE(Corr)= -0.78670606E-01 E(CORR)= -288.93102806 Delta= 5.77D-04
|
|
NORM(A)= 0.10375055D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 7.2853370D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0786969038
|
|
DE(Corr)= -0.78698910E-01 E(CORR)= -288.93105636 Delta=-2.83D-05
|
|
NORM(A)= 0.10374969D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 1.0759864D-05 conv= 1.00D-05.
|
|
RLE energy= -0.0786967063
|
|
DE(Corr)= -0.78696762E-01 E(CORR)= -288.93105421 Delta= 2.15D-06
|
|
NORM(A)= 0.10374967D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 10
|
|
NAB= 3 NAA= 3 NBB= 0.
|
|
Norm of the A-vectors is 3.2666811D-06 conv= 1.00D-05.
|
|
RLE energy= -0.0786967086
|
|
DE(Corr)= -0.78696705E-01 E(CORR)= -288.93105416 Delta= 5.75D-08
|
|
NORM(A)= 0.10374966D+01
|
|
CI/CC converged in 10 iterations to DelEn= 5.75D-08 Conv= 1.00D-07 ErrA1= 3.27D-06 Conv= 1.00D-05
|
|
Largest amplitude= 7.59D-02
|
|
Time for triples= 3.98 seconds.
|
|
T4(CCSD)= -0.26793567D-02
|
|
T5(CCSD)= -0.17840973D-04
|
|
CCSD(T)= -0.28893375135D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Apr 3 23:45:37 2019, MaxMem= 33554432 cpu: 6.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (?A) (?B) (?B)
|
|
Virtual (?B) (?A) (?B) (?B) (?B) (?A) (?C) (?C) (?C) (?A)
|
|
(?B) (?B) (?A) (?C) (?C) (?A) (?C) (?B) (?A) (?B)
|
|
(?B) (?B) (?B) (A2U) (?B) (?B) (?A) (T2G) (T2G)
|
|
(?A) (T2G) (?B) (?B) (?B) (?B) (A2U) (?B) (?B)
|
|
(T1U) (T1U) (T1U) (A1G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -68.81833 -6.16307 -4.26961 -4.26961 -4.26044
|
|
Alpha occ. eigenvalues -- -0.61889 -0.29721 -0.29721
|
|
Alpha virt. eigenvalues -- -0.01684 0.06605 0.07075 0.07075 0.08056
|
|
Alpha virt. eigenvalues -- 0.14812 0.14812 0.15027 0.15027 0.15111
|
|
Alpha virt. eigenvalues -- 0.43439 0.43439 0.44015 0.44015 0.44455
|
|
Alpha virt. eigenvalues -- 0.44455 0.44825 0.45752 0.46280 0.48556
|
|
Alpha virt. eigenvalues -- 0.48580 0.48580 0.48893 0.48893 0.49523
|
|
Alpha virt. eigenvalues -- 0.49523 1.26954 1.27227 1.27227 1.28079
|
|
Alpha virt. eigenvalues -- 1.28079 1.41961 1.42147 1.42147 1.42705
|
|
Alpha virt. eigenvalues -- 1.42705 1.43637 1.43637 2.49839 2.49839
|
|
Alpha virt. eigenvalues -- 2.49909 2.54240
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -68.81833 -6.16307 -4.26961 -4.26961 -4.26044
|
|
1 1 Si 1S 1.00208 -0.26729 0.00000 0.00000 0.00000
|
|
2 2S -0.00731 1.00571 0.00000 0.00000 0.00000
|
|
3 3S 0.00063 -0.01038 0.00000 0.00000 0.00000
|
|
4 4S -0.00108 0.04775 0.00000 0.00000 0.00000
|
|
5 5S -0.00029 0.00351 0.00000 0.00000 0.00000
|
|
6 6S 0.00009 -0.00091 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.92169
|
|
8 7PY 0.00000 0.00000 0.00000 0.92169 0.00000
|
|
9 7PZ 0.00000 0.00000 0.91927 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00389
|
|
11 8PY 0.00000 0.00000 0.00000 0.00389 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00347 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.13125
|
|
14 9PY 0.00000 0.00000 0.00000 0.13125 0.00000
|
|
15 9PZ 0.00000 0.00000 0.13514 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00024
|
|
17 10PY 0.00000 0.00000 0.00000 0.00024 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
20 11PY 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
21 11PZ 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.00059 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00001 0.00075 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00019 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00027
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00027 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.00020 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.00016
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.00016 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O V V
|
|
Eigenvalues -- -0.61889 -0.29721 -0.29721 -0.01684 0.06605
|
|
1 1 Si 1S 0.06852 0.00000 0.00000 0.00000 -0.01599
|
|
2 2S -0.27009 0.00000 0.00000 0.00000 0.14829
|
|
3 3S 0.59943 0.00000 0.00000 0.00000 0.03944
|
|
4 4S 0.09484 0.00000 0.00000 0.00000 -0.04490
|
|
5 5S 0.38885 0.00000 0.00000 0.00000 -1.55364
|
|
6 6S 0.00452 0.00000 0.00000 0.00000 1.99605
|
|
7 7PX 0.00000 -0.19303 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.19303 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.13777 0.00000
|
|
10 8PX 0.00000 0.54771 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.54771 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.34650 0.00000
|
|
13 9PX 0.00000 0.06104 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.06104 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.03574 0.00000
|
|
16 10PX 0.00000 0.50578 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.50578 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.42488 0.00000
|
|
19 11PX 0.00000 0.02629 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.02629 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.42223 0.00000
|
|
22 12D 0 -0.00437 0.00000 0.00000 0.00000 -0.01440
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00072 0.00000 0.00000 0.00000 0.00056
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00465 0.00000 0.00000 0.00000 0.05957
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00266 0.00000
|
|
38 15F+1 0.00000 0.00008 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.01005 0.00000
|
|
45 16F+1 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.07075 0.07075 0.08056 0.14812 0.14812
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00105 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.01299 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.00927 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00656 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.09657 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 -0.10779 0.00000
|
|
7 7PX 0.05688 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.05688 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.11011 0.00000 0.00000
|
|
10 8PX -0.06321 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.06321 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.17676 0.00000 0.00000
|
|
13 9PX -0.03186 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.03186 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.04449 0.00000 0.00000
|
|
16 10PX -0.60837 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -0.60837 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.85498 0.00000 0.00000
|
|
19 11PX 1.27070 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 1.27070 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 1.21249 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.10808 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.10374
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.08290 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.08461
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 1.04961 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 1.04795
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 -0.00497 0.00000 0.00000
|
|
38 15F+1 -0.00314 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.00314 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00019 0.00000 0.00000
|
|
45 16F+1 0.00420 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00420 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.15027 0.15027 0.15111 0.43439 0.43439
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.15111
|
|
8 7PY 0.00000 0.00000 0.00000 0.15111 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -1.30320
|
|
11 8PY 0.00000 0.00000 0.00000 -1.30320 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.00622
|
|
14 9PY 0.00000 0.00000 0.00000 -0.00622 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 1.66975
|
|
17 10PY 0.00000 0.00000 0.00000 1.66975 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.62219
|
|
20 11PY 0.00000 0.00000 0.00000 -0.62219 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 -0.10374 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.08929 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.08929 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.08461 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.08980 0.00000 0.00000
|
|
31 13D-2 0.00000 0.08980 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 1.04795 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 1.03796 0.00000 0.00000
|
|
36 14D-2 0.00000 1.03796 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.03290
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.03290 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.20216
|
|
46 16F-1 0.00000 0.00000 0.00000 0.20216 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.44015 0.44015 0.44455 0.44455 0.44825
|
|
1 1 Si 1S -0.01716 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.03763 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.42805 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.05828 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.75397 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -0.32667 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 1.18961 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 1.20902 0.00000 0.00000
|
|
24 12D-1 0.00000 1.20902 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 1.20475 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 1.20475
|
|
27 13D 0 0.08465 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.09251 0.00000 0.00000
|
|
29 13D-1 0.00000 0.09251 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.09769 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.09769
|
|
32 14D 0 -0.73720 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.75499 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.75499 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.76826 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 -0.76826
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.45752 0.46280 0.48556 0.48580 0.48580
|
|
1 1 Si 1S 0.00000 -0.08438 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.20046 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -2.13208 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -0.26450 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 3.77616 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 -1.69919 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.02844 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.02844
|
|
9 7PZ 0.16849 0.00000 -0.04316 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.24504 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.24504
|
|
12 8PZ -1.34683 0.00000 0.35672 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00111 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00111
|
|
15 9PZ -0.00394 0.00000 0.00034 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -0.31199 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -0.31199
|
|
18 10PZ 1.55750 0.00000 -0.42462 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.11349 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.11349
|
|
21 11PZ -0.58597 0.00000 0.15504 0.00000 0.00000
|
|
22 12D 0 0.00000 -0.22392 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.03891 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.14056 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.04576 0.00000 -0.12421 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.12797 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.12797
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.28340 0.00000 1.03380 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 1.05277 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 1.05277
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V (A2U)--V V V V
|
|
Eigenvalues -- 0.48893 0.48893 0.49523 0.49523 1.26954
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00134
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.00599
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.04039
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00039
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.06112
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.02452
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -1.15131
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 1.31526
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.42784
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.13213 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.13213 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.13250 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.13250 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 1.07214 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 1.07214 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 1.07233 0.00000
|
|
50 16F-3 0.00000 0.00000 1.07233 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(T2G)--V (T2G)--V V (T2G)--V V
|
|
Eigenvalues -- 1.27227 1.27227 1.28079 1.28079 1.41961
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00756
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00713
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01066
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00642
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00080
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 -1.15336 0.00000 0.00000 0.00000
|
|
24 12D-1 -1.15336 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -1.15903 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 -1.15903 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 1.31520 0.00000 0.00000 0.00000
|
|
29 13D-1 1.31520 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 1.31448 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 1.31448 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.42813 0.00000 0.00000 0.00000
|
|
34 14D-1 0.42813 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.42887 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.42887 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 1.23055
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.61863
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V (A2U)--V V
|
|
Eigenvalues -- 1.42147 1.42147 1.42705 1.42705 1.43637
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00526 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00526 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX -0.00257 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.00257 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX -0.00861 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 -0.00861 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00707 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00707 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX -0.00047 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 -0.00047 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 1.23060 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 1.23060 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 1.23061 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 1.23061 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 1.23057
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 -0.61859 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.61859 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 -0.61837 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 -0.61837 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.61805
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V (T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
|
Eigenvalues -- 1.43637 2.49839 2.49839 2.49909 2.54240
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.00085
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 2.53422
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 4.61782
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 -3.74655
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -3.23099
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 1.10451
|
|
7 7PX 0.00000 0.00000 0.00000 -0.84137 0.00000
|
|
8 7PY 0.00000 0.00000 -0.84137 0.00000 0.00000
|
|
9 7PZ 0.00000 -0.84564 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -1.39243 0.00000
|
|
11 8PY 0.00000 0.00000 -1.39243 0.00000 0.00000
|
|
12 8PZ 0.00000 -1.38155 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 1.68358 0.00000
|
|
14 9PY 0.00000 0.00000 1.68358 0.00000 0.00000
|
|
15 9PZ 0.00000 1.68371 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.70548 0.00000
|
|
17 10PY 0.00000 0.00000 0.70548 0.00000 0.00000
|
|
18 10PZ 0.00000 0.70101 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.22311 0.00000
|
|
20 11PY 0.00000 0.00000 -0.22311 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.22214 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.00271
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00146
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00251
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00750 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00618 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00618 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 1.23057 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 -0.00366 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.00302 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.00302 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.61805 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.08030
|
|
2 2S -0.29465 1.08445
|
|
3 3S 0.04448 -0.17235 0.35943
|
|
4 4S -0.00734 0.02242 0.05635 0.01128
|
|
5 5S 0.02541 -0.10149 0.23305 0.03705 0.15122
|
|
6 6S 0.00064 -0.00214 0.00272 0.00038 0.00175
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.00014 0.00059 -0.00262 -0.00044 -0.00170
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00014 0.00056 0.00042 0.00010 0.00028
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00037 0.00144 -0.00279 -0.00043 -0.00181
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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6 7 8 9 10
|
|
6 6S 0.00002
|
|
7 7PX 0.00000 0.88677
|
|
8 7PY 0.00000 0.00000 0.88677
|
|
9 7PZ 0.00000 0.00000 0.00000 0.84506
|
|
10 8PX 0.00000 -0.10213 0.00000 0.00000 0.30000
|
|
11 8PY 0.00000 0.00000 -0.10213 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00319 0.00000
|
|
13 9PX 0.00000 0.10919 0.00000 0.00000 0.03394
|
|
14 9PY 0.00000 0.00000 0.10919 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.12423 0.00000
|
|
16 10PX 0.00000 -0.09741 0.00000 0.00000 0.27702
|
|
17 10PY 0.00000 0.00000 -0.09741 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
19 11PX 0.00000 -0.00511 0.00000 0.00000 0.01440
|
|
20 11PY 0.00000 0.00000 -0.00511 0.00000 0.00000
|
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21 11PZ 0.00000 0.00000 0.00000 -0.00011 0.00000
|
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22 12D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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32 14D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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37 15F 0 0.00000 0.00000 0.00000 0.00030 0.00000
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38 15F+1 0.00000 0.00023 0.00000 0.00000 0.00005
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39 15F-1 0.00000 0.00000 0.00023 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 -0.00018 0.00000
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45 16F+1 0.00000 -0.00013 0.00000 0.00000 -0.00005
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46 16F-1 0.00000 0.00000 -0.00013 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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11 12 13 14 15
|
|
11 8PY 0.30000
|
|
12 8PZ 0.00000 0.00001
|
|
13 9PX 0.00000 0.00000 0.02095
|
|
14 9PY 0.03394 0.00000 0.00000 0.02095
|
|
15 9PZ 0.00000 0.00047 0.00000 0.00000 0.01826
|
|
16 10PX 0.00000 0.00000 0.03090 0.00000 0.00000
|
|
17 10PY 0.27702 0.00000 0.00000 0.03090 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
19 11PX 0.00000 0.00000 0.00160 0.00000 0.00000
|
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20 11PY 0.01440 0.00000 0.00000 0.00160 0.00000
|
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21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
38 15F+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
39 15F-1 0.00005 0.00000 0.00000 0.00004 0.00000
|
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
45 16F+1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
46 16F-1 -0.00005 0.00000 0.00000 -0.00003 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 10PX 0.25581
|
|
17 10PY 0.00000 0.25581
|
|
18 10PZ 0.00000 0.00000 0.00000
|
|
19 11PX 0.01330 0.00000 0.00000 0.00069
|
|
20 11PY 0.00000 0.01330 0.00000 0.00000 0.00069
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00004 0.00000 0.00000 0.00000
|
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 11PZ 0.00000
|
|
22 12D 0 0.00000 0.00002
|
|
23 12D+1 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00000 0.00002
|
|
33 14D+1 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 16F-1 0.00000
|
|
47 16F+2 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.08030
|
|
2 2S -0.29465 1.08445
|
|
3 3S 0.04448 -0.17235 0.35943
|
|
4 4S -0.00734 0.02242 0.05635 0.01128
|
|
5 5S 0.02541 -0.10149 0.23305 0.03705 0.15122
|
|
6 6S 0.00064 -0.00214 0.00272 0.00038 0.00175
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.00014 0.00059 -0.00262 -0.00044 -0.00170
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00014 0.00056 0.00042 0.00010 0.00028
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00037 0.00144 -0.00279 -0.00043 -0.00181
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00002
|
|
7 7PX 0.00000 0.84951
|
|
8 7PY 0.00000 0.00000 0.84951
|
|
9 7PZ 0.00000 0.00000 0.00000 0.84506
|
|
10 8PX 0.00000 0.00359 0.00000 0.00000 0.00002
|
|
11 8PY 0.00000 0.00000 0.00359 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00319 0.00000
|
|
13 9PX 0.00000 0.12097 0.00000 0.00000 0.00051
|
|
14 9PY 0.00000 0.00000 0.12097 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.12423 0.00000
|
|
16 10PX 0.00000 0.00022 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
19 11PX 0.00000 -0.00003 0.00000 0.00000 0.00000
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20 11PY 0.00000 0.00000 -0.00003 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 -0.00011 0.00000
|
|
22 12D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
|
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 15F 0 0.00000 0.00000 0.00000 0.00030 0.00000
|
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38 15F+1 0.00000 0.00025 0.00000 0.00000 0.00000
|
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39 15F-1 0.00000 0.00000 0.00025 0.00000 0.00000
|
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 -0.00018 0.00000
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45 16F+1 0.00000 -0.00015 0.00000 0.00000 0.00000
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46 16F-1 0.00000 0.00000 -0.00015 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.00002
|
|
12 8PZ 0.00000 0.00001
|
|
13 9PX 0.00000 0.00000 0.01723
|
|
14 9PY 0.00051 0.00000 0.00000 0.01723
|
|
15 9PZ 0.00000 0.00047 0.00000 0.00000 0.01826
|
|
16 10PX 0.00000 0.00000 0.00003 0.00000 0.00000
|
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17 10PY 0.00000 0.00000 0.00000 0.00003 0.00000
|
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18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00005
|
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19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
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20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
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21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00002
|
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22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
38 15F+1 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00004 0.00000
|
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.00003
|
|
45 16F+1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.00002 0.00000
|
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 10PX 0.00000
|
|
17 10PY 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 11PZ 0.00000
|
|
22 12D 0 0.00000 0.00002
|
|
23 12D+1 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
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25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00002 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00000 0.00002
|
|
33 14D+1 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
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|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 16F-1 0.00000
|
|
47 16F+2 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.16060
|
|
2 2S -0.15765 2.16889
|
|
3 3S -0.00300 -0.04320 0.71885
|
|
4 4S -0.00170 0.02965 0.08359 0.02255
|
|
5 5S 0.00170 -0.04802 0.40050 0.04532 0.30244
|
|
6 6S 0.00002 -0.00054 0.00323 0.00028 0.00305
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.00004
|
|
7 7PX 0.00000 1.73628
|
|
8 7PY 0.00000 0.00000 1.73628
|
|
9 7PZ 0.00000 0.00000 0.00000 1.69012
|
|
10 8PX 0.00000 -0.01292 0.00000 0.00000 0.30002
|
|
11 8PY 0.00000 0.00000 -0.01292 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00084 0.00000
|
|
13 9PX 0.00000 0.12524 0.00000 0.00000 0.02100
|
|
14 9PY 0.00000 0.00000 0.12524 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.13520 0.00000
|
|
16 10PX 0.00000 -0.00492 0.00000 0.00000 0.18685
|
|
17 10PY 0.00000 0.00000 -0.00492 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
19 11PX 0.00000 -0.00006 0.00000 0.00000 0.00341
|
|
20 11PY 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.30002
|
|
12 8PZ 0.00000 0.00002
|
|
13 9PX 0.00000 0.00000 0.03818
|
|
14 9PY 0.02100 0.00000 0.00000 0.03818
|
|
15 9PZ 0.00000 0.00057 0.00000 0.00000 0.03653
|
|
16 10PX 0.00000 0.00000 0.00713 0.00000 0.00000
|
|
17 10PY 0.18685 0.00000 0.00000 0.00713 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
19 11PX 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
20 11PY 0.00341 0.00000 0.00000 0.00010 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 10PX 0.25581
|
|
17 10PY 0.00000 0.25581
|
|
18 10PZ 0.00000 0.00000 0.00000
|
|
19 11PX 0.00868 0.00000 0.00000 0.00069
|
|
20 11PY 0.00000 0.00868 0.00000 0.00000 0.00069
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 11PZ 0.00000
|
|
22 12D 0 0.00000 0.00004
|
|
23 12D+1 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 12D-2 0.00000
|
|
27 13D 0 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 13D-2 0.00000
|
|
32 14D 0 0.00000 0.00004
|
|
33 14D+1 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 14D-2 0.00000
|
|
37 15F 0 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 15F-2 0.00000
|
|
42 15F+3 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 16F-1 0.00000
|
|
47 16F+2 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 1.99998 0.99999 0.99999 0.00000
|
|
2 2S 1.94914 0.97457 0.97457 0.00000
|
|
3 3S 1.15998 0.57999 0.57999 0.00000
|
|
4 4S 0.17970 0.08985 0.08985 0.00000
|
|
5 5S 0.70499 0.35249 0.35249 0.00000
|
|
6 6S 0.00608 0.00304 0.00304 0.00000
|
|
7 7PX 1.84362 0.92781 0.91581 0.01199
|
|
8 7PY 1.84362 0.92781 0.91581 0.01199
|
|
9 7PZ 1.82619 0.91310 0.91310 0.00000
|
|
10 8PX 0.49837 0.49757 0.00080 0.49677
|
|
11 8PY 0.49837 0.49757 0.00080 0.49677
|
|
12 8PZ 0.00143 0.00072 0.00072 0.00000
|
|
13 9PX 0.19164 0.10827 0.08337 0.02490
|
|
14 9PY 0.19164 0.10827 0.08337 0.02490
|
|
15 9PZ 0.17232 0.08616 0.08616 0.00000
|
|
16 10PX 0.45355 0.45353 0.00002 0.45352
|
|
17 10PY 0.45355 0.45353 0.00002 0.45352
|
|
18 10PZ 0.00006 0.00003 0.00003 0.00000
|
|
19 11PX 0.01281 0.01282 0.00000 0.01282
|
|
20 11PY 0.01281 0.01282 0.00000 0.01282
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00006 0.00003 0.00003 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00007 0.00003 0.00003 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1
|
|
1 Si 14.000000
|
|
Atomic-Atomic Spin Densities.
|
|
1
|
|
1 Si 2.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Si 0.000000 2.000000
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Si 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 32.3601
|
|
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= -16.1728 YY= -16.1728 ZZ= -11.1798
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.6643 YY= -1.6643 ZZ= 3.3287
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -37.5740 YYYY= -37.5740 ZZZZ= -17.7787 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -12.5247 XXZZ= -9.2234 YYZZ= -9.2234
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-6.893877237226D+02 KE= 2.888438046087D+02
|
|
Symmetry AG KE= 2.137842994007D+02
|
|
Symmetry B1G KE=-4.039180568419D-55
|
|
Symmetry B2G KE= 2.276384742894D-37
|
|
Symmetry B3G KE= 2.276384742894D-37
|
|
Symmetry AU KE= 1.583865979946D-39
|
|
Symmetry B1U KE= 2.433306065101D+01
|
|
Symmetry B2U KE= 2.536322227854D+01
|
|
Symmetry B3U KE= 2.536322227854D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -68.818330 92.244911
|
|
2 (A1G)--O -6.163066 13.262709
|
|
3 (T1U)--O -4.269611 12.166530
|
|
4 (T1U)--O -4.269611 12.213782
|
|
5 (T1U)--O -4.260437 12.213782
|
|
6 O -0.618892 1.384530
|
|
7 O -0.297212 0.935658
|
|
8 O -0.297212 0.935658
|
|
9 V -0.016845 0.500252
|
|
10 V 0.066048 0.209935
|
|
11 V 0.070753 0.136822
|
|
12 V 0.070753 0.136822
|
|
13 V 0.080564 0.354255
|
|
14 V 0.148115 0.193924
|
|
15 V 0.148115 0.194388
|
|
16 V 0.150269 0.194388
|
|
17 V 0.150269 0.197453
|
|
18 V 0.151106 0.197453
|
|
19 V 0.434394 1.159328
|
|
20 V 0.434394 1.159328
|
|
21 V 0.440152 0.736282
|
|
22 V 0.440152 0.710876
|
|
23 V 0.444554 0.710876
|
|
24 V 0.444554 0.711333
|
|
25 V 0.448248 0.711333
|
|
26 V 0.457523 1.316449
|
|
27 V 0.462797 1.358927
|
|
28 V 0.485563 0.588088
|
|
29 V 0.485798 0.558388
|
|
30 V 0.485798 0.558388
|
|
31 V 0.488929 0.536095
|
|
32 (A2U)--V 0.488929 0.536095
|
|
33 V 0.495231 0.536060
|
|
34 V 0.495231 0.536060
|
|
35 V 1.269535 2.056295
|
|
36 (T2G)--V 1.272270 2.055360
|
|
37 (T2G)--V 1.272270 2.055360
|
|
38 V 1.280794 2.051837
|
|
39 (T2G)--V 1.280794 2.051837
|
|
40 V 1.419613 1.770088
|
|
41 V 1.421468 1.769784
|
|
42 V 1.421468 1.769784
|
|
43 V 1.427046 1.769548
|
|
44 (A2U)--V 1.427046 1.769548
|
|
45 V 1.436366 1.769583
|
|
46 V 1.436366 1.769583
|
|
47 (T1U)--V 2.498387 8.867427
|
|
48 (T1U)--V 2.498387 8.789326
|
|
49 (T1U)--V 2.499091 8.789326
|
|
50 (A1G)--V 2.542400 7.938959
|
|
Total kinetic energy from orbitals= 2.907151209166D+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
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.811830 0.811830 -1.623660
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 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 -1.6237 172.244 61.461 57.455 0.0000 0.0000 1.0000
|
|
1 Si(29) Bbb 0.8118 -86.122 -30.731 -28.727 1.0000 0.0000 0.0000
|
|
Bcc 0.8118 -86.122 -30.731 -28.727 0.0000 1.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Apr 3 23:45:37 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\Si1(3)\LOOS\03-Apr-2
|
|
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\Si\\Version=
|
|
ES64L-G09RevD.01\HF=-288.8523575\MP2=-288.9133568\MP3=-288.9279037\PUH
|
|
F=-288.8523575\PMP2-0=-288.9133568\MP4SDQ=-288.9307082\CCSD=-288.93105
|
|
42\CCSD(T)=-288.9337514\RMSD=7.934e-09\PG=OH [O(Si1)]\\@
|
|
|
|
|
|
"WHERE SHALL I START, PLEASE YOUR MAJESTY?" HE ASKED.
|
|
"BEGIN AT THE BEGINNING," THE KING SAID GRAVELY,
|
|
"AND GO ON TILL YOU COME TO THE END: THEN STOP."
|
|
|
|
-- LEWIS CARROLL
|
|
Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds.
|
|
File lengths (MBytes): RWF= 82 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Apr 3 23:45:37 2019.
|