2788 lines
175 KiB
Plaintext
2788 lines
175 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/42184/Gau-45804.inp" -scrdir="/mnt/beegfs/tmpdir/42184/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 45805.
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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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29-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ 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=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Mar 29 18:17:22 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 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 Fri Mar 29 18:17:23 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.000000
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---------------------------------------------------------------------
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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 Fri Mar 29 18:17:23 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 15 primitive shells out of 67 were deleted.
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AO basis set (Overlap normalization):
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Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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0.5130000000D+06 0.2607781083D-04
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0.7682000000D+05 0.2028157922D-03
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0.1747000000D+05 0.1066649530D-02
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0.4935000000D+04 0.4503842253D-02
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0.1602000000D+04 0.1622782614D-01
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0.5741000000D+03 0.5086354442D-01
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0.2215000000D+03 0.1350620363D+00
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0.9054000000D+02 0.2810096407D+00
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0.3874000000D+02 0.3846002751D+00
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0.1695000000D+02 0.2447731501D+00
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0.6452000000D+01 0.3581541130D-01
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Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
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0.1602000000D+04 -0.9818514227D-04
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0.5741000000D+03 -0.8033937896D-03
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0.2215000000D+03 -0.6276246020D-02
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0.9054000000D+02 -0.3168321153D-01
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0.3874000000D+02 -0.1184442739D+00
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0.1695000000D+02 -0.1631947300D+00
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0.6452000000D+01 0.3276933289D+00
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0.2874000000D+01 0.8386096255D+00
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Atom Si1 Shell 3 S 7 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
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0.5741000000D+03 -0.4194107713D-04
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0.9054000000D+02 -0.4594478384D-03
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0.3874000000D+02 0.1309605478D-02
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0.1695000000D+02 0.2647771767D-02
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0.6452000000D+01 -0.1120602294D-01
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0.2874000000D+01 -0.2477791054D+00
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0.1250000000D+01 -0.7681163209D+00
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Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
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0.3599000000D+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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0.1699000000D+00 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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0.7066000000D-01 0.1000000000D+01
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Atom Si1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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0.1122000000D+04 0.4310266760D-03
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0.2660000000D+03 0.3578968253D-02
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0.8592000000D+02 0.1938729574D-01
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0.3233000000D+02 0.7083458531D-01
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0.1337000000D+02 0.2021530634D+00
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0.5800000000D+01 0.3509189081D+00
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0.2559000000D+01 0.5103514540D+00
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Atom Si1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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0.1122000000D+04 -0.7629940014D-04
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0.8592000000D+02 -0.5735085171D-02
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0.3233000000D+02 -0.1882148056D-01
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0.1337000000D+02 -0.1709703682D+00
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0.5800000000D+01 -0.2560529823D+00
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0.2559000000D+01 -0.1095575212D+01
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0.1124000000D+01 0.1337170357D+01
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Atom Si1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
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0.3988000000D+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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0.1533000000D+00 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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0.5728000000D-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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0.1200000000D+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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0.3020000000D+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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0.7600000000D+00 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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0.2120000000D+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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0.5410000000D+00 0.1000000000D+01
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Atom Si1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.000000000000
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0.4610000000D+00 0.1000000000D+01
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There are 21 symmetry adapted cartesian basis functions of AG symmetry.
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There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 6 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 15 symmetry adapted basis functions of AG symmetry.
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There are 5 symmetry adapted basis functions of B1G symmetry.
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There are 5 symmetry adapted basis functions of B2G symmetry.
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There are 5 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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59 basis functions, 133 primitive gaussians, 74 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 Fri Mar 29 18:17:24 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= 59 RedAO= T EigKep= 2.70D-02 NBF= 15 5 5 5 2 9 9 9
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NBsUse= 59 1.00D-06 EigRej= -1.00D+00 NBFU= 15 5 5 5 2 9 9 9
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Leave Link 302 at Fri Mar 29 18:17:24 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 Fri Mar 29 18:17:24 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -288.454835018745
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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) (EG) (EG) (T2G)
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(T2G) (T2G) (?A) (?A) (?A) (A2U) (?A) (?A) (?A)
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(EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U)
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(A1G) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (EG) (EG)
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(T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (?A) (?A)
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(?A) (A2U) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
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Leave Link 401 at Fri Mar 29 18:17:25 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=6165369.
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IVT= 36771 IEndB= 36771 NGot= 33554432 MDV= 33102763
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LenX= 33102763 LenY= 33096846
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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= 1770 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= -288.836797223261
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DIIS: error= 9.08D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -288.836797223261 IErMin= 1 ErrMin= 9.08D-02
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ErrMax= 9.08D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 1.01D-01
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IDIUse=3 WtCom= 9.22D-02 WtEn= 9.08D-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=2.31D-03 MaxDP=7.11D-02 OVMax= 5.18D-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= -288.841034963077 Delta-E= -0.004237739816 Rises=F Damp=T
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DIIS: error= 6.72D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -288.841034963077 IErMin= 2 ErrMin= 6.72D-02
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ErrMax= 6.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-02 BMatP= 1.01D-01
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IDIUse=3 WtCom= 3.28D-01 WtEn= 6.72D-01
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Coeff-Com: -0.270D+01 0.370D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.887D+00 0.189D+01
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Gap= 0.067 Goal= None Shift= 0.000
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RMSDP=1.25D-03 MaxDP=2.57D-02 DE=-4.24D-03 OVMax= 5.92D-02
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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= -288.852295572655 Delta-E= -0.011260609578 Rises=F Damp=F
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DIIS: error= 6.81D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -288.852295572655 IErMin= 3 ErrMin= 6.81D-03
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ErrMax= 6.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-04 BMatP= 5.50D-02
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IDIUse=3 WtCom= 9.32D-01 WtEn= 6.81D-02
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Coeff-Com: -0.871D+00 0.118D+01 0.687D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
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Coeff: -0.812D+00 0.110D+01 0.708D+00
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Gap= 0.069 Goal= None Shift= 0.000
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RMSDP=9.15D-04 MaxDP=3.55D-02 DE=-1.13D-02 OVMax= 2.44D-02
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Cycle 4 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.853605235368 Delta-E= -0.001309662712 Rises=F Damp=F
|
|
DIIS: error= 3.21D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -288.853605235368 IErMin= 4 ErrMin= 3.21D-03
|
|
ErrMax= 3.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 6.76D-04
|
|
IDIUse=3 WtCom= 9.68D-01 WtEn= 3.21D-02
|
|
Coeff-Com: -0.383D+00 0.508D+00-0.361D+00 0.124D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.371D+00 0.491D+00-0.349D+00 0.123D+01
|
|
Gap= 0.070 Goal= None Shift= 0.000
|
|
RMSDP=5.31D-04 MaxDP=2.06D-02 DE=-1.31D-03 OVMax= 1.48D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.854001736576 Delta-E= -0.000396501209 Rises=F Damp=F
|
|
DIIS: error= 1.40D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -288.854001736576 IErMin= 5 ErrMin= 1.40D-03
|
|
ErrMax= 1.40D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-05 BMatP= 1.67D-04
|
|
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.40D-02
|
|
Coeff-Com: 0.817D-02-0.750D-02 0.335D-01-0.937D+00 0.190D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.806D-02-0.739D-02 0.331D-01-0.923D+00 0.189D+01
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
|
RMSDP=4.54D-04 MaxDP=1.77D-02 DE=-3.97D-04 OVMax= 1.28D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.854106994405 Delta-E= -0.000105257828 Rises=F Damp=F
|
|
DIIS: error= 4.45D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -288.854106994405 IErMin= 6 ErrMin= 4.45D-05
|
|
ErrMax= 4.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-08 BMatP= 3.43D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.878D-02-0.121D-01 0.761D-02 0.131D+00-0.321D+00 0.119D+01
|
|
Coeff: 0.878D-02-0.121D-01 0.761D-02 0.131D+00-0.321D+00 0.119D+01
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
|
RMSDP=7.56D-06 MaxDP=2.44D-04 DE=-1.05D-04 OVMax= 1.41D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.854107013296 Delta-E= -0.000000018891 Rises=F Damp=F
|
|
DIIS: error= 3.25D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -288.854107013296 IErMin= 7 ErrMin= 3.25D-05
|
|
ErrMax= 3.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 3.22D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.115D-02-0.153D-02 0.959D-03-0.361D-02 0.224D-01-0.910D-01
|
|
Coeff-Com: 0.107D+01
|
|
Coeff: 0.115D-02-0.153D-02 0.959D-03-0.361D-02 0.224D-01-0.910D-01
|
|
Coeff: 0.107D+01
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
|
RMSDP=8.56D-06 MaxDP=3.42D-04 DE=-1.89D-08 OVMax= 2.39D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.854107062584 Delta-E= -0.000000049288 Rises=F Damp=F
|
|
DIIS: error= 4.30D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -288.854107062584 IErMin= 8 ErrMin= 4.30D-06
|
|
ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-10 BMatP= 1.69D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.620D-04 0.827D-04 0.435D-04-0.441D-03 0.125D-02-0.418D-02
|
|
Coeff-Com: -0.131D+00 0.113D+01
|
|
Coeff: -0.620D-04 0.827D-04 0.435D-04-0.441D-03 0.125D-02-0.418D-02
|
|
Coeff: -0.131D+00 0.113D+01
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
|
RMSDP=1.36D-06 MaxDP=5.46D-05 DE=-4.93D-08 OVMax= 3.77D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.854107063427 Delta-E= -0.000000000843 Rises=F Damp=F
|
|
DIIS: error= 2.36D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -288.854107063427 IErMin= 9 ErrMin= 2.36D-07
|
|
ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-13 BMatP= 2.86D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.103D-04-0.140D-04-0.902D-05 0.171D-03-0.558D-03 0.183D-02
|
|
Coeff-Com: 0.200D-01-0.167D+00 0.115D+01
|
|
Coeff: 0.103D-04-0.140D-04-0.902D-05 0.171D-03-0.558D-03 0.183D-02
|
|
Coeff: 0.200D-01-0.167D+00 0.115D+01
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
|
RMSDP=8.54D-08 MaxDP=3.40D-06 DE=-8.43D-10 OVMax= 2.38D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.854107063430 Delta-E= -0.000000000003 Rises=F Damp=F
|
|
DIIS: error= 4.00D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -288.854107063430 IErMin=10 ErrMin= 4.00D-08
|
|
ErrMax= 4.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-14 BMatP= 9.26D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.591D-06-0.782D-06 0.147D-05-0.798D-05 0.402D-04-0.126D-03
|
|
Coeff-Com: -0.542D-03 0.924D-03-0.810D-01 0.108D+01
|
|
Coeff: 0.591D-06-0.782D-06 0.147D-05-0.798D-05 0.402D-04-0.126D-03
|
|
Coeff: -0.542D-03 0.924D-03-0.810D-01 0.108D+01
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
|
RMSDP=1.15D-08 MaxDP=4.61D-07 DE=-2.90D-12 OVMax= 3.19D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
E= -288.854107063430 Delta-E= 0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 2.10D-09 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=10 EnMin= -288.854107063430 IErMin=11 ErrMin= 2.10D-09
|
|
ErrMax= 2.10D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.13D-17 BMatP= 2.53D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.438D-08 0.114D-08-0.322D-06 0.328D-05-0.139D-04 0.466D-04
|
|
Coeff-Com: 0.179D-03-0.715D-03 0.241D-01-0.328D+00 0.130D+01
|
|
Coeff: -0.438D-08 0.114D-08-0.322D-06 0.328D-05-0.139D-04 0.466D-04
|
|
Coeff: 0.179D-03-0.715D-03 0.241D-01-0.328D+00 0.130D+01
|
|
Gap= 0.071 Goal= None Shift= 0.000
|
|
RMSDP=6.32D-10 MaxDP=2.52D-08 DE= 5.68D-13 OVMax= 1.77D-08
|
|
|
|
Density matrix breaks symmetry, PCut= 1.00D-07
|
|
Density has only Abelian symmetry.
|
|
SCF Done: E(ROHF) = -288.854107063 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.63D-09 -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= 2.888537695243D+02 PE=-6.894155080667D+02 EE= 1.117076314790D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Fri Mar 29 18:17:26 2019, MaxMem= 33554432 cpu: 1.4
|
|
(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= 5.73D-02 ExpMax= 5.13D+05 ExpMxC= 1.60D+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 1.01D-05
|
|
Largest core mixing into a valence orbital is 3.29D-06
|
|
Largest valence mixing into a core orbital is 1.04D-05
|
|
Largest core mixing into a valence orbital is 3.60D-06
|
|
Range of M.O.s used for correlation: 2 59
|
|
NBasis= 59 NAE= 8 NBE= 6 NFC= 1 NFV= 0
|
|
NROrb= 58 NOA= 7 NOB= 5 NVA= 51 NVB= 53
|
|
Singles contribution to E2= -0.2500172117D-02
|
|
Leave Link 801 at Fri Mar 29 18:17:28 2019, MaxMem= 33554432 cpu: 1.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 7 LenV= 33190037
|
|
LASXX= 78917 LTotXX= 78917 LenRXX= 78917
|
|
LTotAB= 85619 MaxLAS= 1126650 LenRXY= 1126650
|
|
NonZer= 1230180 LenScr= 2359296 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 3564863
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 7.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 2 MOrb= 5 LenV= 33190037
|
|
LASXX= 58002 LTotXX= 58002 LenRXX= 804750
|
|
LTotAB= 48218 MaxLAS= 804750 LenRXY= 48218
|
|
NonZer= 878700 LenScr= 1966080 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 2819048
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(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 = 0.7421355329D-02 E2= -0.1666726683D-01
|
|
alpha-beta T2 = 0.3450885531D-01 E2= -0.8129420495D-01
|
|
beta-beta T2 = 0.5645354447D-03 E2= -0.5987683452D-02
|
|
ANorm= 0.1022277376D+01
|
|
E2 = -0.1064493274D+00 EUMP2 = -0.28896055639079D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.28885410706D+03 E(PMP2)= -0.28896055639D+03
|
|
Leave Link 804 at Fri Mar 29 18:17:32 2019, MaxMem= 33554432 cpu: 4.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=6087891.
|
|
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= 1770 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= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
MP4(R+Q)= 0.16139929D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.1787200D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1039124473
|
|
E3= -0.13596126D-01 EROMP3= -0.28897415252D+03
|
|
E4(SDQ)= -0.23650317D-02 ROMP4(SDQ)= -0.28897651755D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.10384837 E(Corr)= -288.95795543
|
|
NORM(A)= 0.10204865D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.4089810D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1060654334
|
|
DE(Corr)= -0.11698416 E(CORR)= -288.97109122 Delta=-1.31D-02
|
|
NORM(A)= 0.10219725D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.2441556D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1193144142
|
|
DE(Corr)= -0.11759806 E(CORR)= -288.97170512 Delta=-6.14D-04
|
|
NORM(A)= 0.10334122D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.7150080D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1216793410
|
|
DE(Corr)= -0.12141230 E(CORR)= -288.97551936 Delta=-3.81D-03
|
|
NORM(A)= 0.10365089D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 7.0526008D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1231560876
|
|
DE(Corr)= -0.12228462 E(CORR)= -288.97639168 Delta=-8.72D-04
|
|
NORM(A)= 0.10382755D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 4.5927867D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1225397875
|
|
DE(Corr)= -0.12272636 E(CORR)= -288.97683342 Delta=-4.42D-04
|
|
NORM(A)= 0.10375684D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 2.4987580D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1225586184
|
|
DE(Corr)= -0.12255078 E(CORR)= -288.97665784 Delta= 1.76D-04
|
|
NORM(A)= 0.10375921D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 8.0119247D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1225554522
|
|
DE(Corr)= -0.12255610 E(CORR)= -288.97666316 Delta=-5.32D-06
|
|
NORM(A)= 0.10375893D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 1.6454076D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1225554330
|
|
DE(Corr)= -0.12255549 E(CORR)= -288.97666256 Delta= 6.08D-07
|
|
NORM(A)= 0.10375889D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 35 NAA= 21 NBB= 10.
|
|
Norm of the A-vectors is 4.3282519D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1225553842
|
|
DE(Corr)= -0.12255540 E(CORR)= -288.97666246 Delta= 9.29D-08
|
|
NORM(A)= 0.10375889D+01
|
|
CI/CC converged in 10 iterations to DelEn= 9.29D-08 Conv= 1.00D-07 ErrA1= 4.33D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.77D-02
|
|
Time for triples= 231.62 seconds.
|
|
T4(CCSD)= -0.39789947D-02
|
|
T5(CCSD)= 0.17516295D-04
|
|
CCSD(T)= -0.28898062394D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Mar 29 19:12:06 2019, MaxMem= 33554432 cpu: 239.3
|
|
(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) (?B) (?B) (A2U) (?B) (?B) (?A) (?C)
|
|
(?C) (?A) (?C) (?B) (?B) (?B) (?A) (?A) (?C) (?C)
|
|
(?A) (?C) (?A) (?C) (?C) (?C) (?C) (?A) (?C) (?A)
|
|
(?C) (?B) (?B) (?B) (?B) (A2U) (?B) (?B) (T1U)
|
|
(T1U) (T1U) (A1G)
|
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
|
Alpha occ. eigenvalues -- -68.81674 -6.16181 -4.26834 -4.26834 -4.25959
|
|
Alpha occ. eigenvalues -- -0.61828 -0.29716 -0.29716
|
|
Alpha virt. eigenvalues -- -0.01308 0.18881 0.20512 0.20512 0.22480
|
|
Alpha virt. eigenvalues -- 0.25019 0.25019 0.26225 0.26225 0.26655
|
|
Alpha virt. eigenvalues -- 0.77201 0.77344 0.77344 0.77768 0.77768
|
|
Alpha virt. eigenvalues -- 0.78453 0.78453 0.82896 0.82896 0.82899
|
|
Alpha virt. eigenvalues -- 0.82899 0.82916 0.99949 0.99949 1.00501
|
|
Alpha virt. eigenvalues -- 1.12319 2.19587 2.19889 2.19889 2.20587
|
|
Alpha virt. eigenvalues -- 2.20587 2.20643 2.21048 2.21048 2.21539
|
|
Alpha virt. eigenvalues -- 2.21539 2.22521 2.22521 2.22804 2.22804
|
|
Alpha virt. eigenvalues -- 2.24426 2.24671 2.24671 2.25410 2.25410
|
|
Alpha virt. eigenvalues -- 2.26650 2.26650 5.05852 5.07654 5.07654
|
|
Alpha virt. eigenvalues -- 8.78195
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
|
|
Eigenvalues -- -68.81674 -6.16181 -4.26834 -4.26834 -4.25959
|
|
1 1 Si 1S 1.00047 -0.26693 0.00000 0.00000 0.00000
|
|
2 2S -0.00472 0.52576 0.00000 0.00000 0.00000
|
|
3 3S -0.00243 -0.51832 0.00000 0.00000 0.00000
|
|
4 4S -0.00069 0.02909 0.00000 0.00000 0.00000
|
|
5 5S 0.00044 -0.00866 0.00000 0.00000 0.00000
|
|
6 6S -0.00012 0.00192 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 1.06626
|
|
8 7PY 0.00000 0.00000 0.00000 1.06626 0.00000
|
|
9 7PZ 0.00000 0.00000 1.06663 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.14978
|
|
11 8PY 0.00000 0.00000 0.00000 0.14978 0.00000
|
|
12 8PZ 0.00000 0.00000 0.15183 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.02025
|
|
14 9PY 0.00000 0.00000 0.00000 0.02025 0.00000
|
|
15 9PZ 0.00000 0.00000 0.02189 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00152
|
|
17 10PY 0.00000 0.00000 0.00000 -0.00152 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.00242 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00062
|
|
20 11PY 0.00000 0.00000 0.00000 0.00062 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00083 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00023 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 -0.00090 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 0.00001 0.00133 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 -0.00036 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00029
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.00029 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 0.00067 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00054
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00054 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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
O O O V V
|
|
Eigenvalues -- -0.61828 -0.29716 -0.29716 -0.01308 0.18881
|
|
1 1 Si 1S 0.06836 0.00000 0.00000 0.00000 0.02888
|
|
2 2S -0.14794 0.00000 0.00000 0.00000 -0.12201
|
|
3 3S 0.37281 0.00000 0.00000 0.00000 0.09572
|
|
4 4S 0.26328 0.00000 0.00000 0.00000 -0.62997
|
|
5 5S 0.63504 0.00000 0.00000 0.00000 2.79464
|
|
6 6S 0.29065 0.00000 0.00000 0.00000 -2.37079
|
|
7 7PX 0.00000 0.00000 -0.22615 0.00000 0.00000
|
|
8 7PY 0.00000 -0.22615 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.18284 0.00000
|
|
10 8PX 0.00000 0.00000 -0.01689 0.00000 0.00000
|
|
11 8PY 0.00000 -0.01689 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.02105 0.00000
|
|
13 9PX 0.00000 0.00000 0.29203 0.00000 0.00000
|
|
14 9PY 0.00000 0.29203 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.23137 0.00000
|
|
16 10PX 0.00000 0.00000 0.55066 0.00000 0.00000
|
|
17 10PY 0.00000 0.55066 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.29663 0.00000
|
|
19 11PX 0.00000 0.00000 0.29759 0.00000 0.00000
|
|
20 11PY 0.00000 0.29759 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.62778 0.00000
|
|
22 12D 0 -0.00863 0.00000 0.00000 0.00000 -0.06575
|
|
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 0.00188 0.00000 0.00000 0.00000 0.02645
|
|
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 -0.00060 0.00000 0.00000 0.00000 -0.00542
|
|
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 0.00917 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.00001 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 0.00048 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00004 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
|
|
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
|
|
51 17G 0 -0.00003 0.00000 0.00000 0.00000 -0.00015
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.20512 0.20512 0.22480 0.25019 0.25019
|
|
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 0.07883 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.07883 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 -0.12209 0.00000 0.00000
|
|
10 8PX -0.04558 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.04558 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.04170 0.00000 0.00000
|
|
13 9PX 0.06574 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.06574 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 -0.03553 0.00000 0.00000
|
|
16 10PX -1.28288 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 -1.28288 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 1.42550 0.00000 0.00000
|
|
19 11PX 1.51377 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 1.51377 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 -1.41459 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 1.04000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 1.04000
|
|
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 -0.11103 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.11103
|
|
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 0.12690 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.12690
|
|
37 15F 0 0.00000 0.00000 0.00101 0.00000 0.00000
|
|
38 15F+1 0.00203 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00203 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 0.00483 0.00000 0.00000
|
|
45 16F+1 -0.00387 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.00387 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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00372 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00372
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.26225 0.26225 0.26655 0.77201 0.77344
|
|
1 1 Si 1S 0.00000 0.00000 0.00175 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.00820 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00524 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.03272 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.14553 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 -0.11526 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.01644
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.02250 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00667
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00827 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.05841
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.07308 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.06313
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.06723 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.02380
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.02935 0.00000
|
|
22 12D 0 0.00000 0.00000 1.05247 0.00000 0.00000
|
|
23 12D+1 1.05082 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 1.05082 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 -0.12956 0.00000 0.00000
|
|
28 13D+1 -0.12573 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -0.12573 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 0.12465 0.00000 0.00000
|
|
33 14D+1 0.12531 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.12531 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 1.07774 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 1.07785
|
|
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 -0.13531 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 -0.13507
|
|
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
|
|
51 17G 0 0.00000 0.00000 0.00567 0.00000 0.00000
|
|
52 17G+1 0.00520 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00520 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
V V (A2U)--V V V
|
|
Eigenvalues -- 0.77344 0.77768 0.77768 0.78453 0.78453
|
|
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 0.01644 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 0.00667 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 -0.05841 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 0.06313 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 -0.02380 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 1.07785 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 1.07800 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 1.07800 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 1.07778
|
|
43 15F-3 0.00000 0.00000 0.00000 1.07778 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 -0.13507 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 -0.13463 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.13463 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.13421
|
|
50 16F-3 0.00000 0.00000 0.00000 -0.13421 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.82896 0.82896 0.82899 0.82899 0.82916
|
|
1 1 Si 1S -0.00042 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00300 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.00104 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00597 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.03819 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 0.03363 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 -0.94732 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.95142 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.95142 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.96315 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -0.96315
|
|
27 13D 0 1.33915 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 1.33936 0.00000 0.00000
|
|
29 13D-1 0.00000 1.33936 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 1.33947 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 1.33947
|
|
32 14D 0 0.05563 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.05559 0.00000 0.00000
|
|
34 14D-1 0.00000 0.05559 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.05540 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.05540
|
|
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
|
|
51 17G 0 0.01124 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.01024 0.00000 0.00000
|
|
53 17G-1 0.00000 0.01024 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00719 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00719
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.99949 0.99949 1.00501 1.12319 2.19587
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 -0.12864 0.00124
|
|
2 2S 0.00000 0.00000 0.00000 0.02680 0.00010
|
|
3 3S 0.00000 0.00000 0.00000 -1.20646 0.01275
|
|
4 4S 0.00000 0.00000 0.00000 -4.66566 0.04992
|
|
5 5S 0.00000 0.00000 0.00000 5.21627 -0.05570
|
|
6 6S 0.00000 0.00000 0.00000 -1.79866 0.01930
|
|
7 7PX 0.00000 0.00000 0.58339 0.00000 0.00000
|
|
8 7PY 0.00000 0.58339 0.00000 0.00000 0.00000
|
|
9 7PZ 0.59809 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.23432 0.00000 0.00000
|
|
11 8PY 0.00000 0.23432 0.00000 0.00000 0.00000
|
|
12 8PZ 0.23931 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -2.07935 0.00000 0.00000
|
|
14 9PY 0.00000 -2.07935 0.00000 0.00000 0.00000
|
|
15 9PZ -2.09253 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 2.25165 0.00000 0.00000
|
|
17 10PY 0.00000 2.25165 0.00000 0.00000 0.00000
|
|
18 10PZ 2.21473 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.85051 0.00000 0.00000
|
|
20 11PY 0.00000 -0.85051 0.00000 0.00000 0.00000
|
|
21 11PZ -0.84139 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 -0.00924 -0.40689
|
|
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 0.02360 1.05373
|
|
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 -0.02428 -1.03692
|
|
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 -0.02946 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.02458 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.02458 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 -0.00855 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.00672 0.00000 0.00000
|
|
46 16F-1 0.00000 -0.00672 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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00007 0.73848
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 2.19889 2.19889 2.20587 2.20587 2.20643
|
|
1 1 Si 1S 0.00000 0.00000 0.00134 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.01384 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.05417 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -0.06058 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.02108 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 0.00000 0.00000 -0.45265 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.31925 0.00000 0.00000 0.00000
|
|
24 12D-1 -0.31925 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.11533
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.11533 0.00000
|
|
27 13D 0 0.00000 0.00000 1.17552 0.00000 0.00000
|
|
28 13D+1 0.00000 0.82651 0.00000 0.00000 0.00000
|
|
29 13D-1 0.82651 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.29803
|
|
31 13D-2 0.00000 0.00000 0.00000 0.29803 0.00000
|
|
32 14D 0 0.00000 0.00000 -1.13390 0.00000 0.00000
|
|
33 14D+1 0.00000 -0.81609 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.81609 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.29945
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.29945 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
|
|
51 17G 0 0.00000 0.00000 -0.67415 0.00000 0.00000
|
|
52 17G+1 0.00000 0.84769 0.00000 0.00000 0.00000
|
|
53 17G-1 0.84769 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.98090
|
|
55 17G-2 0.00000 0.00000 0.00000 0.98090 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 2.21048 2.21048 2.21539 2.21539 2.22521
|
|
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 0.00000
|
|
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 -0.51835 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.51835 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.59790
|
|
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 1.34565 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 1.34565 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 1.55186
|
|
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 -1.30207 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 -1.30207 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -1.50710
|
|
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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 -0.53037 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 -0.53037 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 -0.19432
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 1.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 2.22521 2.22804 2.22804 2.24426 2.24671
|
|
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 0.00094
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00188 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.00314
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.00373 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 -0.01177
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.01540 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.01177
|
|
18 10PZ 0.00000 0.00000 0.00000 0.01296 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00148
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.00250 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 -0.59790 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 1.55186 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 -1.50710 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 -0.68179 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 -0.68187
|
|
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 1.26842 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 1.26846
|
|
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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 -0.19432 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 1.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 1.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
V V (A2U)--V V V
|
|
Eigenvalues -- 2.24671 2.25410 2.25410 2.26650 2.26650
|
|
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 0.00094 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 -0.00314 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 -0.01177 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 0.01177 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 -0.00148 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 -0.68187 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 -0.68207 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.68207 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.68243
|
|
43 15F-3 0.00000 0.00000 0.00000 -0.68243 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 1.26846 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 1.26854 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 1.26854 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 1.26858
|
|
50 16F-3 0.00000 0.00000 0.00000 1.26858 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59
|
|
(T1U)--V (T1U)--V (T1U)--V (A1G)--V
|
|
Eigenvalues -- 5.05852 5.07654 5.07654 8.78195
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.33314
|
|
2 2S 0.00000 0.00000 0.00000 3.48087
|
|
3 3S 0.00000 0.00000 0.00000 4.99373
|
|
4 4S 0.00000 0.00000 0.00000 3.88326
|
|
5 5S 0.00000 0.00000 0.00000 -2.91590
|
|
6 6S 0.00000 0.00000 0.00000 0.84648
|
|
7 7PX 0.00000 -1.82270 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -1.82270 0.00000
|
|
9 7PZ -1.82013 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 -2.41398 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -2.41398 0.00000
|
|
12 8PZ -2.41339 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 2.60607 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 2.60607 0.00000
|
|
15 9PZ 2.60179 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 -1.45404 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 -1.45404 0.00000
|
|
18 10PZ -1.45173 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.46553 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.46553 0.00000
|
|
21 11PZ 0.46552 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00069
|
|
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 -0.00057
|
|
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 0.00000 0.00000 0.00000 0.00009
|
|
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 0.00174 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00142 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00142 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 -0.00315 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.00257 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.00257 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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07688
|
|
2 2S -0.15518 0.29834
|
|
3 3S 0.16141 -0.32765 0.40765
|
|
4 4S 0.00954 -0.02365 0.08308 0.07016
|
|
5 5S 0.04617 -0.09850 0.24124 0.16694 0.40335
|
|
6 6S 0.01924 -0.04199 0.10736 0.07658 0.18456
|
|
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 -0.00065 0.00140 -0.00334 -0.00227 -0.00548
|
|
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 0.00037 -0.00075 0.00117 0.00047 0.00120
|
|
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 -0.00039 0.00079 -0.00092 -0.00012 -0.00039
|
|
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
|
|
51 17G 0 0.00000 0.00001 -0.00001 -0.00001 -0.00002
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.08448
|
|
7 7PX 0.00000 1.18805
|
|
8 7PY 0.00000 0.00000 1.18805
|
|
9 7PZ 0.00000 0.00000 0.00000 1.13769
|
|
10 8PX 0.00000 0.16352 0.00000 0.00000 0.02272
|
|
11 8PY 0.00000 0.00000 0.16352 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.16195 0.00000
|
|
13 9PX 0.00000 -0.04445 0.00000 0.00000 -0.00190
|
|
14 9PY 0.00000 0.00000 -0.04445 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.02335 0.00000
|
|
16 10PX 0.00000 -0.12616 0.00000 0.00000 -0.00953
|
|
17 10PY 0.00000 0.00000 -0.12616 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.00258 0.00000
|
|
19 11PX 0.00000 -0.06664 0.00000 0.00000 -0.00493
|
|
20 11PY 0.00000 0.00000 -0.06664 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00088 0.00000
|
|
22 12D 0 -0.00251 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 0.00054 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 -0.00017 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 -0.00038 0.00000
|
|
38 15F+1 0.00000 -0.00031 0.00000 0.00000 -0.00004
|
|
39 15F-1 0.00000 0.00000 -0.00031 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 0.00072 0.00000
|
|
45 16F+1 0.00000 0.00057 0.00000 0.00000 0.00008
|
|
46 16F-1 0.00000 0.00000 0.00057 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
|
|
51 17G 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
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59 17G-4 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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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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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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38 15F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
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39 15F-1 -0.00004 0.00000 0.00000 -0.00001 0.00000
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40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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16 17 18 19 20
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16 10PX 0.30323
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17 10PY 0.00000 0.30323
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18 10PZ 0.00000 0.00000 0.00001
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19 11PX 0.16387 0.00000 0.00000 0.08856
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20 11PY 0.00000 0.16387 0.00000 0.00000 0.08856
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21 11PZ 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
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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 0.00000 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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45 16F+1 0.00002 0.00000 0.00000 0.00001 0.00000
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46 16F-1 0.00000 0.00002 0.00000 0.00000 0.00001
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48 16F-2 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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51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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21 22 23 24 25
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21 11PZ 0.00000
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22 12D 0 0.00000 0.00007
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23 12D+1 0.00000 0.00000 0.00000
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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
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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 -0.00002 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 0.00001 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 0.00000 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
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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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51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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26 27 28 29 30
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26 12D-2 0.00000
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27 13D 0 0.00000 0.00000
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28 13D+1 0.00000 0.00000 0.00000
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29 13D-1 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
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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
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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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51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
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31 32 33 34 35
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31 13D-2 0.00000
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32 14D 0 0.00000 0.00000
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33 14D+1 0.00000 0.00000 0.00000
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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
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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
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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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51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
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36 37 38 39 40
|
|
36 14D-2 0.00000
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37 15F 0 0.00000 0.00000
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38 15F+1 0.00000 0.00000 0.00000
|
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39 15F-1 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
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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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51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
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52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
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|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 15F-2 0.00000
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|
42 15F+3 0.00000 0.00000
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43 15F-3 0.00000 0.00000 0.00000
|
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44 16F 0 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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51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
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58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 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
|
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49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 17G 0 0.00000
|
|
52 17G+1 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
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55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59
|
|
56 17G+3 0.00000
|
|
57 17G-3 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07688
|
|
2 2S -0.15518 0.29834
|
|
3 3S 0.16141 -0.32765 0.40765
|
|
4 4S 0.00954 -0.02365 0.08308 0.07016
|
|
5 5S 0.04617 -0.09850 0.24124 0.16694 0.40335
|
|
6 6S 0.01924 -0.04199 0.10736 0.07658 0.18456
|
|
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 -0.00065 0.00140 -0.00334 -0.00227 -0.00548
|
|
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 0.00037 -0.00075 0.00117 0.00047 0.00120
|
|
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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53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 17G 0 0.00000
|
|
52 17G+1 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59
|
|
56 17G+3 0.00000
|
|
57 17G-3 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.15375
|
|
2 2S -0.07277 0.59667
|
|
3 3S -0.08953 0.59758 0.81529
|
|
4 4S 0.00184 -0.02271 -0.11808 0.14032
|
|
5 5S 0.00514 -0.05875 -0.23183 0.30112 0.80670
|
|
6 6S 0.00112 -0.01360 -0.05900 0.09764 0.32092
|
|
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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6S 0.16896
|
|
7 7PX 0.00000 2.32497
|
|
8 7PY 0.00000 0.00000 2.32497
|
|
9 7PZ 0.00000 0.00000 0.00000 2.27539
|
|
10 8PX 0.00000 -0.17609 0.00000 0.00000 0.04515
|
|
11 8PY 0.00000 0.00000 -0.17609 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.17646 0.00000
|
|
13 9PX 0.00000 -0.00619 0.00000 0.00000 0.00056
|
|
14 9PY 0.00000 0.00000 -0.00619 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.01265 0.00000
|
|
16 10PX 0.00000 -0.01259 0.00000 0.00000 -0.00272
|
|
17 10PY 0.00000 0.00000 -0.01259 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.00051 0.00000
|
|
19 11PX 0.00000 -0.00205 0.00000 0.00000 -0.00051
|
|
20 11PY 0.00000 0.00000 -0.00205 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00005 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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
11 8PY 0.04515
|
|
12 8PZ 0.00000 0.04610
|
|
13 9PX 0.00000 0.00000 0.08610
|
|
14 9PY 0.00056 0.00000 0.00000 0.08610
|
|
15 9PZ 0.00000 0.00327 0.00000 0.00000 0.00096
|
|
16 10PX 0.00000 0.00000 0.12205 0.00000 0.00000
|
|
17 10PY -0.00272 0.00000 0.00000 0.12205 0.00000
|
|
18 10PZ 0.00000 -0.00020 0.00000 0.00000 -0.00008
|
|
19 11PX 0.00000 0.00000 0.03109 0.00000 0.00000
|
|
20 11PY -0.00051 0.00000 0.00000 0.03109 0.00000
|
|
21 11PZ 0.00000 0.00003 0.00000 0.00000 0.00001
|
|
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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 10PX 0.30323
|
|
17 10PY 0.00000 0.30323
|
|
18 10PZ 0.00000 0.00000 0.00001
|
|
19 11PX 0.12245 0.00000 0.00000 0.08856
|
|
20 11PY 0.00000 0.12245 0.00000 0.00000 0.08856
|
|
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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 11PZ 0.00000
|
|
22 12D 0 0.00000 0.00015
|
|
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 -0.00002 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
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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 0.00000 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
|
|
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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 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 0.00001
|
|
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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 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 0.00000
|
|
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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 17G 0 0.00000
|
|
52 17G+1 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59
|
|
56 17G+3 0.00000
|
|
57 17G-3 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 1.99956 0.99978 0.99978 0.00000
|
|
2 2S 1.02643 0.51321 0.51321 0.00000
|
|
3 3S 0.91443 0.45721 0.45721 0.00000
|
|
4 4S 0.40013 0.20007 0.20007 0.00000
|
|
5 5S 1.14331 0.57165 0.57165 0.00000
|
|
6 6S 0.51603 0.25802 0.25802 0.00000
|
|
7 7PX 2.12804 1.07243 1.05561 0.01681
|
|
8 7PY 2.12804 1.07243 1.05561 0.01681
|
|
9 7PZ 2.11113 1.05557 1.05557 0.00000
|
|
10 8PX -0.13361 -0.07048 -0.06313 -0.00734
|
|
11 8PY -0.13361 -0.07048 -0.06313 -0.00734
|
|
12 8PZ -0.12726 -0.06363 -0.06363 0.00000
|
|
13 9PX 0.23360 0.22587 0.00773 0.21814
|
|
14 9PY 0.23360 0.22587 0.00773 0.21814
|
|
15 9PZ 0.01682 0.00841 0.00841 0.00000
|
|
16 10PX 0.53243 0.53268 -0.00025 0.53292
|
|
17 10PY 0.53243 0.53268 -0.00025 0.53292
|
|
18 10PZ -0.00078 -0.00039 -0.00039 0.00000
|
|
19 11PX 0.23954 0.23951 0.00003 0.23947
|
|
20 11PY 0.23954 0.23951 0.00003 0.23947
|
|
21 11PZ 0.00009 0.00005 0.00005 0.00000
|
|
22 12D 0 0.00013 0.00006 0.00006 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 -0.00002 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 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
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 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>= 32.2240
|
|
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= -16.0973 YY= -16.0973 ZZ= -11.1477
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.6499 YY= -1.6499 ZZ= 3.2997
|
|
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= -37.0512 YYYY= -37.0512 ZZZZ= -17.6677 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -12.3504 XXZZ= -9.1193 YYZZ= -9.1193
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 0.000000000000D+00 E-N=-6.894155079809D+02 KE= 2.888537695243D+02
|
|
Symmetry AG KE= 2.137850063800D+02
|
|
Symmetry B1G KE=-1.017672692438D-54
|
|
Symmetry B2G KE= 2.815595209235D-37
|
|
Symmetry B3G KE= 2.815595209234D-37
|
|
Symmetry AU KE= 1.000952106786D-38
|
|
Symmetry B1U KE= 2.435763585719D+01
|
|
Symmetry B2U KE= 2.535556364355D+01
|
|
Symmetry B3U KE= 2.535556364355D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -68.816742 92.245622
|
|
2 (A1G)--O -6.161808 13.263229
|
|
3 (T1U)--O -4.268340 12.178818
|
|
4 (T1U)--O -4.268340 12.208750
|
|
5 (T1U)--O -4.259593 12.208750
|
|
6 O -0.618276 1.383652
|
|
7 O -0.297162 0.938063
|
|
8 O -0.297162 0.938063
|
|
9 V -0.013079 0.600811
|
|
10 V 0.188808 0.622616
|
|
11 V 0.205118 0.497892
|
|
12 V 0.205118 0.497892
|
|
13 V 0.224797 0.737322
|
|
14 V 0.250189 0.434890
|
|
15 V 0.250189 0.434890
|
|
16 V 0.262247 0.429439
|
|
17 V 0.262247 0.429439
|
|
18 V 0.266548 0.429058
|
|
19 V 0.772007 0.908899
|
|
20 V 0.773438 0.907253
|
|
21 V 0.773438 0.907253
|
|
22 V 0.777676 0.905716
|
|
23 (A2U)--V 0.777676 0.905716
|
|
24 V 0.784526 0.905798
|
|
25 V 0.784526 0.905798
|
|
26 V 0.828957 1.354013
|
|
27 V 0.828957 1.352692
|
|
28 V 0.828991 1.352692
|
|
29 V 0.828991 1.348251
|
|
30 V 0.829164 1.348251
|
|
31 V 0.999487 3.101373
|
|
32 V 0.999487 2.986685
|
|
33 V 1.005006 2.986685
|
|
34 V 1.123195 3.621610
|
|
35 V 2.195866 2.984488
|
|
36 V 2.198890 2.814666
|
|
37 V 2.198890 2.814666
|
|
38 V 2.205867 3.059247
|
|
39 V 2.205867 2.573809
|
|
40 V 2.206426 2.573809
|
|
41 V 2.210477 3.228837
|
|
42 V 2.210477 3.228837
|
|
43 V 2.215395 2.535500
|
|
44 V 2.215395 2.535500
|
|
45 V 2.225210 3.468684
|
|
46 V 2.225210 3.468684
|
|
47 V 2.228042 2.535500
|
|
48 V 2.228042 2.535500
|
|
49 V 2.244261 2.888756
|
|
50 V 2.246712 2.888654
|
|
51 V 2.246712 2.888654
|
|
52 V 2.254096 2.888568
|
|
53 (A2U)--V 2.254096 2.888568
|
|
54 V 2.266495 2.888486
|
|
55 V 2.266495 2.888486
|
|
56 (T1U)--V 5.058522 7.489775
|
|
57 (T1U)--V 5.076538 7.478456
|
|
58 (T1U)--V 5.076538 7.478456
|
|
59 (A1G)--V 8.781954 17.177825
|
|
Total kinetic energy from orbitals= 2.907298957981D+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 0.816177 0.816177 -1.632355
|
|
--------------------------------------------------------
|
|
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 -1.6324 173.167 61.790 57.762 0.0000 0.0000 1.0000
|
|
1 Si(29) Bbb 0.8162 -86.583 -30.895 -28.881 0.0000 1.0000 0.0000
|
|
Bcc 0.8162 -86.583 -30.895 -28.881 1.0000 0.0000 0.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Mar 29 19:12:07 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\CC-pVQZ\Si1(3)\LOOS\29-Mar-2019
|
|
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\
|
|
\0,3\Si\\Version=ES64L-G09RevD.01\HF=-288.8541071\MP2=-288.9605564\MP3
|
|
=-288.9741525\PUHF=-288.8541071\PMP2-0=-288.9605564\MP4SDQ=-288.976517
|
|
5\CCSD=-288.9766625\CCSD(T)=-288.9806239\RMSD=6.316e-10\PG=OH [O(Si1)]
|
|
\\@
|
|
|
|
|
|
NOTHING PUZZLES ME MORE THAN TIME AND SPACE; AND YET NOTHING TROUBLES ME LESS
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-- CHARLES LAMB (1810)
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Job cpu time: 0 days 0 hours 4 minutes 7.0 seconds.
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File lengths (MBytes): RWF= 103 Int= 0 D2E= 0 Chk= 2 Scr= 1
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Normal termination of Gaussian 09 at Fri Mar 29 19:12:08 2019.
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