2271 lines
139 KiB
Plaintext
2271 lines
139 KiB
Plaintext
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Entering Gaussian System, Link 0=g09
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Input=SiO.inp
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Output=SiO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-115414.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 115415.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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4-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 2.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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Si
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O 1 sio
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Variables:
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sio 1.51283
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NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2
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IAtWgt= 28 16
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AtmWgt= 27.9769284 15.9949146
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NucSpn= 0 0
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000
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AtZNuc= 14.0000000 8.0000000
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Leave Link 101 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 1.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.512826
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---------------------------------------------------------------------
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Stoichiometry OSi
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Framework group C*V[C*(OSi)]
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Deg. of freedom 1
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Full point group C*V NOp 4
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Largest Abelian subgroup C2V NOp 4
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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 0.550118
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2 8 0 0.000000 0.000000 -0.962707
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---------------------------------------------------------------------
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Rotational constants (GHZ): 0.0000000 21.6986177 21.6986177
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Leave Link 202 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 12 primitive shells out of 78 were deleted.
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AO basis set (Overlap normalization):
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Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 1.039573247224
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0.7886000000D+05 0.2702091351D-03
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0.1182000000D+05 0.2095396936D-02
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0.2692000000D+04 0.1084122576D-01
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0.7634000000D+03 0.4363783127D-01
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0.2496000000D+03 0.1375247993D+00
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0.9028000000D+02 0.3163244534D+00
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0.3529000000D+02 0.4179629285D+00
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0.1451000000D+02 0.2098882371D+00
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0.4053000000D+01 0.1615411384D-01
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Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 1.039573247224
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0.2692000000D+04 -0.6381459875D-04
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0.7634000000D+03 -0.2017358541D-03
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0.2496000000D+03 -0.3736158831D-02
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0.9028000000D+02 -0.1629459583D-01
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0.3529000000D+02 -0.8316291647D-01
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0.1451000000D+02 -0.4542923975D-01
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0.4053000000D+01 0.5166796286D+00
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0.1482000000D+01 0.5842349871D+00
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Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.039573247224
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0.2692000000D+04 -0.2564766326D-05
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0.7634000000D+03 0.9059832756D-05
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0.9028000000D+02 0.5287894452D-03
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0.3529000000D+02 0.1972166806D-02
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0.1451000000D+02 0.4312525404D-02
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0.4053000000D+01 -0.6824649980D-01
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0.1482000000D+01 -0.3481863201D+00
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0.2517000000D+00 0.1169658641D+01
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Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.039573247224
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0.9243000000D-01 0.1000000000D+01
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Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.039573247224
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0.3320000000D-01 0.1000000000D+01
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Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.039573247224
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0.3159000000D+03 0.3948866915D-02
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0.7442000000D+02 0.3004244620D-01
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0.2348000000D+02 0.1279721966D+00
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0.8488000000D+01 0.3227405721D+00
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0.3217000000D+01 0.4587505918D+00
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0.1229000000D+01 0.2686619932D+00
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Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.039573247224
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0.7442000000D+02 0.4294247736D-03
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0.2348000000D+02 -0.1915009785D-02
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0.8488000000D+01 0.1313176898D-02
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0.3217000000D+01 -0.3749655624D-01
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0.1229000000D+01 0.7285614267D-01
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0.2964000000D+00 0.9672092266D+00
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Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.039573247224
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0.8768000000D-01 0.1000000000D+01
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Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.039573247224
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0.2500000000D-01 0.1000000000D+01
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Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.039573247224
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0.2750000000D+00 0.1000000000D+01
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Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.039573247224
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0.8230000000D-01 0.1000000000D+01
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Atom O2 Shell 12 S 7 bf 28 - 28 0.000000000000 0.000000000000 -1.819253182642
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0.1172000000D+05 0.7118644339D-03
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0.1759000000D+04 0.5485201992D-02
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0.4008000000D+03 0.2790992963D-01
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0.1137000000D+03 0.1051332075D+00
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0.3703000000D+02 0.2840024898D+00
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0.1327000000D+02 0.4516739459D+00
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0.5025000000D+01 0.2732081255D+00
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Atom O2 Shell 13 S 7 bf 29 - 29 0.000000000000 0.000000000000 -1.819253182642
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0.1172000000D+05 0.7690300460D-05
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0.4008000000D+03 0.3134845790D-03
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0.1137000000D+03 -0.2966148530D-02
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0.3703000000D+02 -0.1087535430D-01
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0.1327000000D+02 -0.1207538168D+00
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0.5025000000D+01 -0.1062752639D+00
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0.1013000000D+01 0.1095975478D+01
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Atom O2 Shell 14 S 1 bf 30 - 30 0.000000000000 0.000000000000 -1.819253182642
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0.3023000000D+00 0.1000000000D+01
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Atom O2 Shell 15 S 1 bf 31 - 31 0.000000000000 0.000000000000 -1.819253182642
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0.7896000000D-01 0.1000000000D+01
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Atom O2 Shell 16 P 3 bf 32 - 34 0.000000000000 0.000000000000 -1.819253182642
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0.1770000000D+02 0.6267916628D-01
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0.3854000000D+01 0.3335365659D+00
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0.1046000000D+01 0.7412396416D+00
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Atom O2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 -1.819253182642
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0.2753000000D+00 0.1000000000D+01
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Atom O2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 -1.819253182642
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0.6856000000D-01 0.1000000000D+01
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Atom O2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 -1.819253182642
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0.1185000000D+01 0.1000000000D+01
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Atom O2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 -1.819253182642
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0.3320000000D+00 0.1000000000D+01
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There are 28 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 11 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 24 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 11 symmetry adapted basis functions of B1 symmetry.
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There are 11 symmetry adapted basis functions of B2 symmetry.
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50 basis functions, 124 primitive gaussians, 54 cartesian basis functions
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11 alpha electrons 11 beta electrons
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nuclear repulsion energy 39.1769149851 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= 2 NActive= 2 NUniq= 2 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 Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 0.9
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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NBasis= 50 RedAO= T EigKep= 3.08D-03 NBF= 24 4 11 11
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NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 24 4 11 11
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Leave Link 302 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 3.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 0.7
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -363.545008860077
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
|
||
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Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
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(SG)
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Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
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(PI) (PI) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
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(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
|
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(PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
|
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(PI) (PI) (SG)
|
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The electronic state of the initial guess is 1-SG.
|
||
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Leave Link 401 at Thu Apr 4 19:47:33 2019, MaxMem= 13421772800 cpu: 4.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
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=1703610.
|
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IVT= 29064 IEndB= 29064 NGot= 13421772800 MDV= 13421305981
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LenX= 13421305981 LenY= 13421302624
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
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
|
||
|
NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -363.629145438281
|
||
|
DIIS: error= 6.45D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -363.629145438281 IErMin= 1 ErrMin= 6.45D-02
|
||
|
ErrMax= 6.45D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-01 BMatP= 2.28D-01
|
||
|
IDIUse=3 WtCom= 3.55D-01 WtEn= 6.45D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.281 Goal= None Shift= 0.000
|
||
|
GapD= 0.281 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=1.24D-02 MaxDP=1.99D-01 OVMax= 2.94D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -363.700464979538 Delta-E= -0.071319541257 Rises=F Damp=T
|
||
|
DIIS: error= 1.56D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -363.700464979538 IErMin= 2 ErrMin= 1.56D-02
|
||
|
ErrMax= 1.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-02 BMatP= 2.28D-01
|
||
|
IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01
|
||
|
Coeff-Com: 0.178D-01 0.982D+00
|
||
|
Coeff-En: 0.120D+00 0.880D+00
|
||
|
Coeff: 0.338D-01 0.966D+00
|
||
|
Gap= 0.480 Goal= None Shift= 0.000
|
||
|
RMSDP=3.36D-03 MaxDP=3.07D-02 DE=-7.13D-02 OVMax= 1.69D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -363.800398689152 Delta-E= -0.099933709614 Rises=F Damp=F
|
||
|
DIIS: error= 6.25D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -363.800398689152 IErMin= 3 ErrMin= 6.25D-03
|
||
|
ErrMax= 6.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.66D-02
|
||
|
IDIUse=3 WtCom= 9.38D-01 WtEn= 6.25D-02
|
||
|
Coeff-Com: -0.812D-01 0.750D-01 0.101D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.762D-01 0.703D-01 0.101D+01
|
||
|
Gap= 0.458 Goal= None Shift= 0.000
|
||
|
RMSDP=1.16D-03 MaxDP=2.22D-02 DE=-9.99D-02 OVMax= 1.60D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -363.802181446208 Delta-E= -0.001782757056 Rises=F Damp=F
|
||
|
DIIS: error= 6.76D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -363.802181446208 IErMin= 4 ErrMin= 6.76D-04
|
||
|
ErrMax= 6.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-05 BMatP= 1.66D-03
|
||
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.76D-03
|
||
|
Coeff-Com: 0.294D-01-0.427D-01-0.349D+00 0.136D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.292D-01-0.424D-01-0.347D+00 0.136D+01
|
||
|
Gap= 0.458 Goal= None Shift= 0.000
|
||
|
RMSDP=4.30D-04 MaxDP=7.84D-03 DE=-1.78D-03 OVMax= 5.82D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -363.802265253547 Delta-E= -0.000083807339 Rises=F Damp=F
|
||
|
DIIS: error= 1.01D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -363.802265253547 IErMin= 5 ErrMin= 1.01D-04
|
||
|
ErrMax= 1.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.23D-07 BMatP= 2.69D-05
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.01D-03
|
||
|
Coeff-Com: -0.373D-03 0.187D-02 0.135D-01-0.156D+00 0.114D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.373D-03 0.187D-02 0.135D-01-0.156D+00 0.114D+01
|
||
|
Gap= 0.458 Goal= None Shift= 0.000
|
||
|
RMSDP=3.76D-05 MaxDP=5.26D-04 DE=-8.38D-05 OVMax= 8.22D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -363.802267145000 Delta-E= -0.000001891453 Rises=F Damp=F
|
||
|
DIIS: error= 4.81D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -363.802267145000 IErMin= 6 ErrMin= 4.81D-05
|
||
|
ErrMax= 4.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-08 BMatP= 7.23D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.108D-02 0.163D-02 0.679D-02-0.127D-01-0.161D+00 0.117D+01
|
||
|
Coeff: -0.108D-02 0.163D-02 0.679D-02-0.127D-01-0.161D+00 0.117D+01
|
||
|
Gap= 0.458 Goal= None Shift= 0.000
|
||
|
RMSDP=7.37D-06 MaxDP=9.37D-05 DE=-1.89D-06 OVMax= 1.93D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -363.802267251722 Delta-E= -0.000000106722 Rises=F Damp=F
|
||
|
DIIS: error= 1.52D-05 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -363.802267251722 IErMin= 7 ErrMin= 1.52D-05
|
||
|
ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-09 BMatP= 5.37D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.221D-03-0.322D-03-0.319D-02 0.108D-01-0.806D-02-0.351D+00
|
||
|
Coeff-Com: 0.135D+01
|
||
|
Coeff: 0.221D-03-0.322D-03-0.319D-02 0.108D-01-0.806D-02-0.351D+00
|
||
|
Coeff: 0.135D+01
|
||
|
Gap= 0.458 Goal= None Shift= 0.000
|
||
|
RMSDP=3.99D-06 MaxDP=4.70D-05 DE=-1.07D-07 OVMax= 7.85D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -363.802267265289 Delta-E= -0.000000013567 Rises=F Damp=F
|
||
|
DIIS: error= 2.96D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -363.802267265289 IErMin= 8 ErrMin= 2.96D-06
|
||
|
ErrMax= 2.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-10 BMatP= 6.15D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.397D-04 0.554D-04 0.122D-02-0.415D-02 0.154D-01 0.813D-01
|
||
|
Coeff-Com: -0.633D+00 0.154D+01
|
||
|
Coeff: -0.397D-04 0.554D-04 0.122D-02-0.415D-02 0.154D-01 0.813D-01
|
||
|
Coeff: -0.633D+00 0.154D+01
|
||
|
Gap= 0.458 Goal= None Shift= 0.000
|
||
|
RMSDP=1.58D-06 MaxDP=2.03D-05 DE=-1.36D-08 OVMax= 1.73D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -363.802267266292 Delta-E= -0.000000001003 Rises=F Damp=F
|
||
|
DIIS: error= 7.26D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -363.802267266292 IErMin= 9 ErrMin= 7.26D-07
|
||
|
ErrMax= 7.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-11 BMatP= 2.56D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.171D-04 0.256D-04-0.126D-04 0.111D-03-0.264D-02 0.517D-02
|
||
|
Coeff-Com: 0.335D-01-0.230D+00 0.119D+01
|
||
|
Coeff: -0.171D-04 0.256D-04-0.126D-04 0.111D-03-0.264D-02 0.517D-02
|
||
|
Coeff: 0.335D-01-0.230D+00 0.119D+01
|
||
|
Gap= 0.458 Goal= None Shift= 0.000
|
||
|
RMSDP=2.64D-07 MaxDP=3.95D-06 DE=-1.00D-09 OVMax= 2.81D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -363.802267266321 Delta-E= -0.000000000029 Rises=F Damp=F
|
||
|
DIIS: error= 1.22D-07 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -363.802267266321 IErMin=10 ErrMin= 1.22D-07
|
||
|
ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-12 BMatP= 2.05D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.143D-05-0.105D-05 0.146D-04-0.111D-03 0.795D-03-0.212D-02
|
||
|
Coeff-Com: -0.344D-02 0.469D-01-0.412D+00 0.137D+01
|
||
|
Coeff: 0.143D-05-0.105D-05 0.146D-04-0.111D-03 0.795D-03-0.212D-02
|
||
|
Coeff: -0.344D-02 0.469D-01-0.412D+00 0.137D+01
|
||
|
Gap= 0.458 Goal= None Shift= 0.000
|
||
|
RMSDP=5.02D-08 MaxDP=9.28D-07 DE=-2.89D-11 OVMax= 5.93D-07
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -363.802267266322 Delta-E= -0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 5.57D-09 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -363.802267266322 IErMin=11 ErrMin= 5.57D-09
|
||
|
ErrMax= 5.57D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-15 BMatP= 1.00D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.110D-06-0.261D-07-0.110D-05 0.167D-04-0.121D-03 0.363D-03
|
||
|
Coeff-Com: 0.172D-03-0.479D-02 0.526D-01-0.228D+00 0.118D+01
|
||
|
Coeff: -0.110D-06-0.261D-07-0.110D-05 0.167D-04-0.121D-03 0.363D-03
|
||
|
Coeff: 0.172D-03-0.479D-02 0.526D-01-0.228D+00 0.118D+01
|
||
|
Gap= 0.458 Goal= None Shift= 0.000
|
||
|
RMSDP=2.54D-09 MaxDP=3.33D-08 DE=-1.19D-12 OVMax= 3.09D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -363.802267266 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.25D-08 -V/T= 2.0004
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.636593595308D+02 PE=-9.462172139575D+02 EE= 1.795786721753D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Thu Apr 4 19:47:34 2019, MaxMem= 13421772800 cpu: 10.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 2.29D-04
|
||
|
Largest core mixing into a valence orbital is 8.65D-05
|
||
|
Largest valence mixing into a core orbital is 2.29D-04
|
||
|
Largest core mixing into a valence orbital is 8.65D-05
|
||
|
Range of M.O.s used for correlation: 7 50
|
||
|
NBasis= 50 NAE= 11 NBE= 11 NFC= 6 NFV= 0
|
||
|
NROrb= 44 NOA= 5 NOB= 5 NVA= 39 NVB= 39
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.11492541D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.11492541D+02
|
||
|
|
||
|
Singles contribution to E2= -0.4643943630D-16
|
||
|
Leave Link 801 at Thu Apr 4 19:47:34 2019, MaxMem= 13421772800 cpu: 4.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 5 LenV= 13421546268
|
||
|
LASXX= 50118 LTotXX= 50118 LenRXX= 50118
|
||
|
LTotAB= 55470 MaxLAS= 326700 LenRXY= 326700
|
||
|
NonZer= 344520 LenScr= 917504 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 1294322
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 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.
|
||
|
ModeAB= 2 MOrb= 5 LenV= 13421546268
|
||
|
LASXX= 50118 LTotXX= 50118 LenRXX= 326700
|
||
|
LTotAB= 43378 MaxLAS= 326700 LenRXY= 43378
|
||
|
NonZer= 344520 LenScr= 917504 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 1287582
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
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 = 0.1496408089D-01 E2= -0.3805083068D-01
|
||
|
alpha-beta T2 = 0.8653325588D-01 E2= -0.2127796585D+00
|
||
|
beta-beta T2 = 0.1496408089D-01 E2= -0.3805083068D-01
|
||
|
ANorm= 0.1056627379D+01
|
||
|
E2 = -0.2888813199D+00 EUMP2 = -0.36409114858618D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.36380226727D+03 E(PMP2)= -0.36409114859D+03
|
||
|
Leave Link 804 at Thu Apr 4 19:47:35 2019, MaxMem= 13421772800 cpu: 8.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
Frozen-core window: NFC= 6 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=1639108.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
MP4(R+Q)= -0.20599630D-02
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 7.8530180D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2839476973
|
||
|
E3= 0.70793078D-02 EROMP3= -0.36408406928D+03
|
||
|
E4(SDQ)= -0.15709322D-01 ROMP4(SDQ)= -0.36409977860D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.28386198 E(Corr)= -364.08612924
|
||
|
NORM(A)= 0.10538599D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 4.7668935D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2824620430
|
||
|
DE(Corr)= -0.27561239 E(CORR)= -364.07787965 Delta= 8.25D-03
|
||
|
NORM(A)= 0.10534529D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.7321322D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2864575718
|
||
|
DE(Corr)= -0.27887157 E(CORR)= -364.08113883 Delta=-3.26D-03
|
||
|
NORM(A)= 0.10569399D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.0522029D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2999001222
|
||
|
DE(Corr)= -0.28148048 E(CORR)= -364.08374775 Delta=-2.61D-03
|
||
|
NORM(A)= 0.11110077D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 5.1325838D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2924059521
|
||
|
DE(Corr)= -0.31122239 E(CORR)= -364.11348966 Delta=-2.97D-02
|
||
|
NORM(A)= 0.10696001D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 5.9748934D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2930380767
|
||
|
DE(Corr)= -0.29086284 E(CORR)= -364.09313011 Delta= 2.04D-02
|
||
|
NORM(A)= 0.10729656D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 4.0817497D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2929899228
|
||
|
DE(Corr)= -0.29293166 E(CORR)= -364.09519892 Delta=-2.07D-03
|
||
|
NORM(A)= 0.10732044D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.5854709D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2929908763
|
||
|
DE(Corr)= -0.29300620 E(CORR)= -364.09527347 Delta=-7.45D-05
|
||
|
NORM(A)= 0.10732193D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 7.8356136D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2929887142
|
||
|
DE(Corr)= -0.29298501 E(CORR)= -364.09525227 Delta= 2.12D-05
|
||
|
NORM(A)= 0.10732335D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.4677923D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2929868411
|
||
|
DE(Corr)= -0.29298659 E(CORR)= -364.09525386 Delta=-1.59D-06
|
||
|
NORM(A)= 0.10732345D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 6.9211672D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2929867879
|
||
|
DE(Corr)= -0.29298705 E(CORR)= -364.09525431 Delta=-4.50D-07
|
||
|
NORM(A)= 0.10732342D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.3871268D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2929871606
|
||
|
DE(Corr)= -0.29298700 E(CORR)= -364.09525426 Delta= 4.70D-08
|
||
|
NORM(A)= 0.10732346D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 9.4400985D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2929869560
|
||
|
DE(Corr)= -0.29298697 E(CORR)= -364.09525423 Delta= 3.28D-08
|
||
|
NORM(A)= 0.10732346D+01
|
||
|
CI/CC converged in 13 iterations to DelEn= 3.28D-08 Conv= 1.00D-07 ErrA1= 9.44D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 4.62D-02
|
||
|
Time for triples= 1403.82 seconds.
|
||
|
T4(CCSD)= -0.15993112D-01
|
||
|
T5(CCSD)= 0.26299845D-02
|
||
|
CCSD(T)= -0.36410861736D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Thu Apr 4 19:48:46 2019, MaxMem= 13421772800 cpu: 1638.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI)
|
||
|
(SG)
|
||
|
Virtual (PI) (PI) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA)
|
||
|
(SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG)
|
||
|
(DLTA) (DLTA) (PI) (PI) (SG) (DLTA) (DLTA) (SG)
|
||
|
(PI) (PI) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA)
|
||
|
(PI) (PI) (SG)
|
||
|
The electronic state is 1-SG.
|
||
|
Alpha occ. eigenvalues -- -68.83766 -20.54588 -6.18462 -4.28610 -4.28566
|
||
|
Alpha occ. eigenvalues -- -4.28566 -1.27128 -0.61450 -0.47569 -0.47569
|
||
|
Alpha occ. eigenvalues -- -0.43751
|
||
|
Alpha virt. eigenvalues -- 0.02062 0.02062 0.05303 0.06943 0.09556
|
||
|
Alpha virt. eigenvalues -- 0.09556 0.17333 0.21224 0.21224 0.24061
|
||
|
Alpha virt. eigenvalues -- 0.26342 0.26342 0.31440 0.31440 0.38372
|
||
|
Alpha virt. eigenvalues -- 0.39674 0.55214 0.55214 0.57341 0.67497
|
||
|
Alpha virt. eigenvalues -- 0.67497 0.77147 0.77147 0.80830 1.06079
|
||
|
Alpha virt. eigenvalues -- 1.06079 1.11028 1.28175 1.28175 1.41983
|
||
|
Alpha virt. eigenvalues -- 1.56266 1.56266 1.69613 2.93907 3.63034
|
||
|
Alpha virt. eigenvalues -- 3.63034 3.69724 3.69724 3.71127
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -68.83766 -20.54588 -6.18462 -4.28610 -4.28566
|
||
|
1 1 Si 1S 1.00086 0.00006 -0.26459 -0.00037 0.00000
|
||
|
2 2S -0.00303 0.00056 1.03465 0.00160 0.00000
|
||
|
3 3S 0.00108 0.00235 0.03943 -0.00064 0.00000
|
||
|
4 4S -0.00124 0.00509 -0.04142 0.00759 0.00000
|
||
|
5 5S 0.00000 0.00036 -0.00006 0.00204 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99408
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00001 0.00011 -0.00047 0.99434 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.02105
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.00034 -0.00332 -0.00422 0.01692 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00497
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00044 -0.00291 0.01415 -0.00731 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00085
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00001 0.00015 0.00021 0.00037 0.00000
|
||
|
18 10D 0 0.00014 0.00151 0.00101 0.00055 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00033
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00015 0.00061 -0.00366 0.00117 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00080
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00001 0.99728 -0.00058 0.00216 0.00000
|
||
|
29 2S 0.00008 0.01619 0.00127 -0.00301 0.00000
|
||
|
30 3S -0.00033 -0.00821 -0.00180 -0.00300 0.00000
|
||
|
31 4S 0.00079 -0.00399 0.02644 -0.00942 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00070
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ -0.00001 0.00129 0.00122 -0.00473 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 -0.00057
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ -0.00032 -0.00419 -0.00214 -0.00261 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00144
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ 0.00026 -0.00111 0.00852 -0.00224 0.00000
|
||
|
41 8D 0 0.00000 0.00027 0.00105 -0.00185 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00055
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 -0.00016 -0.00157 -0.00174 -0.00094 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00071
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
O O O O O
|
||
|
Eigenvalues -- -4.28566 -1.27128 -0.61450 -0.47569 -0.47569
|
||
|
1 1 Si 1S 0.00000 0.02121 0.04985 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.09700 -0.20259 0.00000 0.00000
|
||
|
3 3S 0.00000 0.11234 0.38710 0.00000 0.00000
|
||
|
4 4S 0.00000 -0.06680 0.21648 0.00000 0.00000
|
||
|
5 5S 0.00000 -0.02731 -0.01966 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.09721
|
||
|
7 6PY 0.99408 0.00000 0.00000 -0.09721 0.00000
|
||
|
8 6PZ 0.00000 0.08435 0.04172 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.19826
|
||
|
10 7PY 0.02105 0.00000 0.00000 0.19826 0.00000
|
||
|
11 7PZ 0.00000 -0.07856 -0.04983 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.10029
|
||
|
13 8PY -0.00497 0.00000 0.00000 0.10029 0.00000
|
||
|
14 8PZ 0.00000 0.05572 0.06444 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.01087
|
||
|
16 9PY 0.00085 0.00000 0.00000 -0.01087 0.00000
|
||
|
17 9PZ 0.00000 0.00565 0.00058 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.03467 0.03755 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.07129
|
||
|
20 10D-1 -0.00033 0.00000 0.00000 -0.07129 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.02533 -0.02459 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00102
|
||
|
25 11D-1 0.00080 0.00000 0.00000 0.00102 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 -0.21504 0.06959 0.00000 0.00000
|
||
|
29 2S 0.00000 0.43772 -0.16580 0.00000 0.00000
|
||
|
30 3S 0.00000 0.51376 -0.25483 0.00000 0.00000
|
||
|
31 4S 0.00000 0.14023 -0.01496 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.54337
|
||
|
33 5PY 0.00070 0.00000 0.00000 0.54337 0.00000
|
||
|
34 5PZ 0.00000 0.09290 0.45818 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.41316
|
||
|
36 6PY -0.00057 0.00000 0.00000 0.41316 0.00000
|
||
|
37 6PZ 0.00000 0.08817 0.28187 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.07514
|
||
|
39 7PY 0.00144 0.00000 0.00000 0.07514 0.00000
|
||
|
40 7PZ 0.00000 0.02022 0.02325 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.01393 0.01652 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.01813
|
||
|
43 8D-1 0.00055 0.00000 0.00000 0.01813 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.02646 0.01945 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.04205
|
||
|
48 9D-1 -0.00071 0.00000 0.00000 0.04205 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
O V V V V
|
||
|
Eigenvalues -- -0.43751 0.02062 0.02062 0.05303 0.06943
|
||
|
1 1 Si 1S 0.03697 0.00000 0.00000 -0.01296 0.00879
|
||
|
2 2S -0.14809 0.00000 0.00000 0.04829 -0.03233
|
||
|
3 3S 0.30479 0.00000 0.00000 -0.11849 0.07748
|
||
|
4 4S 0.42671 0.00000 0.00000 0.26063 -0.71428
|
||
|
5 5S 0.03211 0.00000 0.00000 0.84544 -2.30314
|
||
|
6 6PX 0.00000 0.00000 -0.10731 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.10731 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.16666 0.00000 0.00000 0.01063 -0.04132
|
||
|
9 7PX 0.00000 0.00000 0.24195 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.24195 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.36791 0.00000 0.00000 -0.00726 0.13021
|
||
|
12 8PX 0.00000 0.00000 0.42273 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.42273 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.21440 0.00000 0.00000 -0.63550 1.25279
|
||
|
15 9PX 0.00000 0.00000 0.73824 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.73824 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00381 0.00000 0.00000 1.12368 0.60817
|
||
|
18 10D 0 -0.06862 0.00000 0.00000 0.07074 -0.01539
|
||
|
19 10D+1 0.00000 0.00000 0.06630 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.06630 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00949 0.00000 0.00000 0.09102 -0.24424
|
||
|
24 11D+1 0.00000 0.00000 0.04124 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.04124 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00090 0.00000 0.00000 -0.01357 -0.02075
|
||
|
29 2S 0.00467 0.00000 0.00000 0.04003 0.04887
|
||
|
30 3S 0.03803 0.00000 0.00000 0.00593 0.10365
|
||
|
31 4S 0.06695 0.00000 0.00000 -0.78157 2.75209
|
||
|
32 5PX 0.00000 0.00000 -0.18596 0.00000 0.00000
|
||
|
33 5PY 0.00000 -0.18596 0.00000 0.00000 0.00000
|
||
|
34 5PZ -0.34565 0.00000 0.00000 0.04671 -0.02606
|
||
|
35 6PX 0.00000 0.00000 -0.15753 0.00000 0.00000
|
||
|
36 6PY 0.00000 -0.15753 0.00000 0.00000 0.00000
|
||
|
37 6PZ -0.22213 0.00000 0.00000 0.01558 0.13505
|
||
|
38 7PX 0.00000 0.00000 -0.30442 0.00000 0.00000
|
||
|
39 7PY 0.00000 -0.30442 0.00000 0.00000 0.00000
|
||
|
40 7PZ -0.02345 0.00000 0.00000 -0.55848 0.58685
|
||
|
41 8D 0 -0.01259 0.00000 0.00000 0.00265 0.00183
|
||
|
42 8D+1 0.00000 0.00000 0.00157 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00157 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 -0.01394 0.00000 0.00000 -0.00379 0.02969
|
||
|
47 9D+1 0.00000 0.00000 -0.01655 0.00000 0.00000
|
||
|
48 9D-1 0.00000 -0.01655 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.09556 0.09556 0.17333 0.21224 0.21224
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00756 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.05890 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.25188 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -2.43624 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.21115 0.00000 0.00000
|
||
|
6 6PX 0.12903 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.12903 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.04479 0.00000 0.00000
|
||
|
9 7PX -0.26406 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.26406 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.10727 0.00000 0.00000
|
||
|
12 8PX -0.78515 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.78515 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 1.07776 0.00000 0.00000
|
||
|
15 9PX 1.12787 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 1.12787 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.68787 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.14773 0.00000 0.00000
|
||
|
19 10D+1 -0.03241 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.03241 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.04149
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.04149 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -1.06936 0.00000 0.00000
|
||
|
24 11D+1 -0.26019 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.26019 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.98042
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.98042 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 0.02584 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.05183 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.09470 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 3.91028 0.00000 0.00000
|
||
|
32 5PX 0.12641 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.12641 0.00000 0.00000 0.00000
|
||
|
34 5PZ 0.00000 0.00000 -0.14362 0.00000 0.00000
|
||
|
35 6PX 0.16435 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.16435 0.00000 0.00000 0.00000
|
||
|
37 6PZ 0.00000 0.00000 -0.03519 0.00000 0.00000
|
||
|
38 7PX -0.21891 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 -0.21891 0.00000 0.00000 0.00000
|
||
|
40 7PZ 0.00000 0.00000 1.15432 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 -0.01066 0.00000 0.00000
|
||
|
42 8D+1 -0.00366 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 -0.00366 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.01151
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.01151 0.00000
|
||
|
46 9D 0 0.00000 0.00000 -0.00766 0.00000 0.00000
|
||
|
47 9D+1 0.00899 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00899 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 -0.01623
|
||
|
50 9D-2 0.00000 0.00000 0.00000 -0.01623 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.24061 0.26342 0.26342 0.31440 0.31440
|
||
|
1 1 Si 1S 0.01555 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -0.16766 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S -0.07117 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 4.76787 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S -0.05264 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00536 0.00000 0.00000 0.07989
|
||
|
7 6PY 0.00000 0.00000 0.00536 0.07989 0.00000
|
||
|
8 6PZ 0.02550 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00483 0.00000 0.00000 -0.20959
|
||
|
10 7PY 0.00000 0.00000 0.00483 -0.20959 0.00000
|
||
|
11 7PZ -0.09300 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 -0.65939 0.00000 0.00000 -1.05410
|
||
|
13 8PY 0.00000 0.00000 -0.65939 -1.05410 0.00000
|
||
|
14 8PZ -2.28011 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 -0.57750 0.00000 0.00000 -0.47102
|
||
|
16 9PY 0.00000 0.00000 -0.57750 -0.47102 0.00000
|
||
|
17 9PZ 0.86052 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.02219 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.02480 0.00000 0.00000 -0.02214
|
||
|
20 10D-1 0.00000 0.00000 0.02480 -0.02214 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.05338 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.26896 0.00000 0.00000 1.76095
|
||
|
25 11D-1 0.00000 0.00000 0.26896 1.76095 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.04555 0.00000 0.00000 0.00000 0.00000
|
||
|
29 2S -0.05274 0.00000 0.00000 0.00000 0.00000
|
||
|
30 3S -0.46024 0.00000 0.00000 0.00000 0.00000
|
||
|
31 4S -3.55578 0.00000 0.00000 0.00000 0.00000
|
||
|
32 5PX 0.00000 -0.17583 0.00000 0.00000 0.14275
|
||
|
33 5PY 0.00000 0.00000 -0.17583 0.14275 0.00000
|
||
|
34 5PZ -0.02074 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PX 0.00000 -0.38603 0.00000 0.00000 0.29873
|
||
|
36 6PY 0.00000 0.00000 -0.38603 0.29873 0.00000
|
||
|
37 6PZ -0.15126 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PX 0.00000 1.95510 0.00000 0.00000 1.81778
|
||
|
39 7PY 0.00000 0.00000 1.95510 1.81778 0.00000
|
||
|
40 7PZ -3.01440 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D 0 0.01250 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8D+1 0.00000 -0.01865 0.00000 0.00000 -0.01351
|
||
|
43 8D-1 0.00000 0.00000 -0.01865 -0.01351 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 -0.08049 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.03423 0.00000 0.00000 0.03571
|
||
|
48 9D-1 0.00000 0.00000 0.03423 0.03571 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.38372 0.39674 0.55214 0.55214 0.57341
|
||
|
1 1 Si 1S -0.02081 -0.02676 0.00000 0.00000 -0.03706
|
||
|
2 2S 0.04423 0.17498 0.00000 0.00000 -0.17574
|
||
|
3 3S -0.29977 -0.12254 0.00000 0.00000 -1.04688
|
||
|
4 4S -4.74849 -2.32249 0.00000 0.00000 3.19274
|
||
|
5 5S -1.67246 -2.01460 0.00000 0.00000 -0.09365
|
||
|
6 6PX 0.00000 0.00000 0.28786 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.28786 0.00000
|
||
|
8 6PZ 0.03039 0.00788 0.00000 0.00000 0.22111
|
||
|
9 7PX 0.00000 0.00000 -1.29800 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -1.29800 0.00000
|
||
|
11 7PZ 0.13690 -0.29042 0.00000 0.00000 -1.00438
|
||
|
12 8PX 0.00000 0.00000 1.92638 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 1.92638 0.00000
|
||
|
14 8PZ 2.83090 3.65789 0.00000 0.00000 -0.00786
|
||
|
15 9PX 0.00000 0.00000 -0.33280 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.33280 0.00000
|
||
|
17 9PZ 0.18108 0.38165 0.00000 0.00000 -0.43380
|
||
|
18 10D 0 -0.23327 0.20200 0.00000 0.00000 -0.60643
|
||
|
19 10D+1 0.00000 0.00000 -0.29394 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.29394 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.09861 -1.97720 0.00000 0.00000 0.55846
|
||
|
24 11D+1 0.00000 0.00000 -0.36229 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.36229 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.05804 -0.03929 0.00000 0.00000 0.00599
|
||
|
29 2S -0.09793 0.01583 0.00000 0.00000 -0.04776
|
||
|
30 3S -0.60941 0.68199 0.00000 0.00000 0.26285
|
||
|
31 4S 7.33503 5.27631 0.00000 0.00000 -2.39302
|
||
|
32 5PX 0.00000 0.00000 0.04384 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.04384 0.00000
|
||
|
34 5PZ 0.07724 0.19001 0.00000 0.00000 -0.14681
|
||
|
35 6PX 0.00000 0.00000 -0.14461 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 -0.14461 0.00000
|
||
|
37 6PZ 0.72764 0.31648 0.00000 0.00000 -0.16168
|
||
|
38 7PX 0.00000 0.00000 -0.79249 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 -0.79249 0.00000
|
||
|
40 7PZ 2.26106 -0.10978 0.00000 0.00000 -0.65147
|
||
|
41 8D 0 -0.01471 0.02541 0.00000 0.00000 0.01100
|
||
|
42 8D+1 0.00000 0.00000 0.00533 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00533 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.16224 -0.11854 0.00000 0.00000 -0.04679
|
||
|
47 9D+1 0.00000 0.00000 -0.14372 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 -0.14372 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.67497 0.67497 0.77147 0.77147 0.80830
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 -0.08587
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.42328
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.40708
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 11.49254
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.85313
|
||
|
6 6PX 0.00000 0.00000 0.06611 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.06611 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.07577
|
||
|
9 7PX 0.00000 0.00000 -0.32277 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.32277 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.09790
|
||
|
12 8PX 0.00000 0.00000 0.66077 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.66077 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -5.51097
|
||
|
15 9PX 0.00000 0.00000 0.22410 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.22410 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.12310
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.89728
|
||
|
19 10D+1 0.00000 0.00000 1.26425 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 1.26425 0.00000
|
||
|
21 10D+2 0.00000 1.16627 0.00000 0.00000 0.00000
|
||
|
22 10D-2 1.16627 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.90803
|
||
|
24 11D+1 0.00000 0.00000 -1.06460 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -1.06460 0.00000
|
||
|
26 11D+2 0.00000 -0.69917 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -0.69917 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.01802
|
||
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.13668
|
||
|
30 3S 0.00000 0.00000 0.00000 0.00000 -1.20073
|
||
|
31 4S 0.00000 0.00000 0.00000 0.00000 -10.00408
|
||
|
32 5PX 0.00000 0.00000 0.19759 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.19759 0.00000
|
||
|
34 5PZ 0.00000 0.00000 0.00000 0.00000 0.04268
|
||
|
35 6PX 0.00000 0.00000 0.36776 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.36776 0.00000
|
||
|
37 6PZ 0.00000 0.00000 0.00000 0.00000 -0.92253
|
||
|
38 7PX 0.00000 0.00000 -1.03132 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 -1.03132 0.00000
|
||
|
40 7PZ 0.00000 0.00000 0.00000 0.00000 -3.29881
|
||
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00775
|
||
|
42 8D+1 0.00000 0.00000 -0.01854 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 -0.01854 0.00000
|
||
|
44 8D+2 0.00000 0.00241 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00241 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00000 0.00000 -0.46174
|
||
|
47 9D+1 0.00000 0.00000 -0.05337 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 -0.05337 0.00000
|
||
|
49 9D+2 0.00000 0.10784 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.10784 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.06079 1.06079 1.11028 1.28175 1.28175
|
||
|
1 1 Si 1S 0.00000 0.00000 0.02166 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.11992 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.21194 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 4.45465 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.33476 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.08068 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.08068
|
||
|
8 6PZ 0.00000 0.00000 0.24707 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.64381 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.64381
|
||
|
11 7PZ 0.00000 0.00000 -1.72041 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.22811 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.22811
|
||
|
14 8PZ 0.00000 0.00000 -2.10057 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.12246 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.12246
|
||
|
17 9PZ 0.00000 0.00000 -0.00500 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 1.69721 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.79134 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.79134
|
||
|
21 10D+2 0.00000 -0.33889 0.00000 0.00000 0.00000
|
||
|
22 10D-2 -0.33889 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.04111 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.04510 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.04510
|
||
|
26 11D+2 0.00000 -0.08196 0.00000 0.00000 0.00000
|
||
|
27 11D-2 -0.08196 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 0.08952 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.15099 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -1.87360 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -3.88042 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.40935 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.40935
|
||
|
34 5PZ 0.00000 0.00000 -0.21148 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 -0.13478 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 -0.13478
|
||
|
37 6PZ 0.00000 0.00000 -1.89811 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.56313 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.56313
|
||
|
40 7PZ 0.00000 0.00000 -0.96072 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 0.01412 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 -0.02850 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 -0.02850
|
||
|
44 8D+2 0.00000 -0.03320 0.00000 0.00000 0.00000
|
||
|
45 8D-2 -0.03320 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.05660 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 1.30369 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 1.30369
|
||
|
49 9D+2 0.00000 1.06573 0.00000 0.00000 0.00000
|
||
|
50 9D-2 1.06573 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.41983 1.56266 1.56266 1.69613 2.93907
|
||
|
1 1 Si 1S -0.07567 0.00000 0.00000 -0.03053 -0.07508
|
||
|
2 2S -0.66385 0.00000 0.00000 -0.42719 -0.69067
|
||
|
3 3S -2.79746 0.00000 0.00000 -1.50913 -3.02174
|
||
|
4 4S 4.58472 0.00000 0.00000 -1.87931 -3.57125
|
||
|
5 5S 0.76302 0.00000 0.00000 -0.76285 -0.29655
|
||
|
6 6PX 0.00000 0.07208 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.07208 0.00000 0.00000
|
||
|
8 6PZ -0.11214 0.00000 0.00000 -0.00426 -0.15057
|
||
|
9 7PX 0.00000 -0.61509 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.61509 0.00000 0.00000
|
||
|
11 7PZ 1.74940 0.00000 0.00000 1.45477 3.73173
|
||
|
12 8PX 0.00000 -0.17113 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.17113 0.00000 0.00000
|
||
|
14 8PZ -3.20082 0.00000 0.00000 0.90610 1.75199
|
||
|
15 9PX 0.00000 0.15878 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.15878 0.00000 0.00000
|
||
|
17 9PZ -0.13348 0.00000 0.00000 0.26855 -0.05905
|
||
|
18 10D 0 -0.62818 0.00000 0.00000 -0.40416 -1.76785
|
||
|
19 10D+1 0.00000 0.81409 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.81409 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 1.27263 0.00000 0.00000 -0.02032 -0.08927
|
||
|
24 11D+1 0.00000 -0.01448 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.01448 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S -0.04640 0.00000 0.00000 -0.05782 -0.08673
|
||
|
29 2S 0.25527 0.00000 0.00000 0.66279 -2.29761
|
||
|
30 3S 0.18753 0.00000 0.00000 -0.21621 5.79788
|
||
|
31 4S -4.18522 0.00000 0.00000 3.60400 3.31646
|
||
|
32 5PX 0.00000 -0.91891 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 -0.91891 0.00000 0.00000
|
||
|
34 5PZ 0.51534 0.00000 0.00000 -0.84892 -0.43705
|
||
|
35 6PX 0.00000 1.66199 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 1.66199 0.00000 0.00000
|
||
|
37 6PZ 0.53303 0.00000 0.00000 2.56995 4.29263
|
||
|
38 7PX 0.00000 -0.35359 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 -0.35359 0.00000 0.00000
|
||
|
40 7PZ -0.43427 0.00000 0.00000 0.61227 0.94302
|
||
|
41 8D 0 -0.03310 0.00000 0.00000 -0.02147 -0.04966
|
||
|
42 8D+1 0.00000 -0.02275 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 -0.02275 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 1.46742 0.00000 0.00000 1.00115 1.76835
|
||
|
47 9D+1 0.00000 0.82355 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.82355 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 3.63034 3.63034 3.69724 3.69724 3.71127
|
||
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.00000 0.00327
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.27464
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.58545
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.26928
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.04125
|
||
|
6 6PX 0.00000 0.00000 0.00059 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00059 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.05864
|
||
|
9 7PX 0.00000 0.00000 0.20503 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.20503 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.22870
|
||
|
12 8PX 0.00000 0.00000 0.32696 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.32696 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.35431
|
||
|
15 9PX 0.00000 0.00000 0.04051 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.04051 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.02920
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.11630
|
||
|
19 10D+1 0.00000 0.00000 -0.20201 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.20201 0.00000
|
||
|
21 10D+2 0.04575 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.04575 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.17485
|
||
|
24 11D+1 0.00000 0.00000 -0.18312 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.18312 0.00000
|
||
|
26 11D+2 0.07543 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.07543 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00264
|
||
|
29 2S 0.00000 0.00000 0.00000 0.00000 0.01578
|
||
|
30 3S 0.00000 0.00000 0.00000 0.00000 0.11525
|
||
|
31 4S 0.00000 0.00000 0.00000 0.00000 0.00896
|
||
|
32 5PX 0.00000 0.00000 0.03058 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.03058 0.00000
|
||
|
34 5PZ 0.00000 0.00000 0.00000 0.00000 0.05711
|
||
|
35 6PX 0.00000 0.00000 -0.21046 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 -0.21046 0.00000
|
||
|
37 6PZ 0.00000 0.00000 0.00000 0.00000 -0.26609
|
||
|
38 7PX 0.00000 0.00000 -0.35432 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 -0.35432 0.00000
|
||
|
40 7PZ 0.00000 0.00000 0.00000 0.00000 -0.25152
|
||
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 1.22316
|
||
|
42 8D+1 0.00000 0.00000 1.21075 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 1.21075 0.00000
|
||
|
44 8D+2 1.17396 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 1.17396 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00000 0.00000 -0.94110
|
||
|
47 9D+1 0.00000 0.00000 -0.87602 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 -0.87602 0.00000
|
||
|
49 9D+2 -0.61364 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 -0.61364 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07603
|
||
|
2 2S -0.29442 1.14290
|
||
|
3 3S 0.02360 -0.09366 0.25692
|
||
|
4 4S 0.03486 -0.14341 0.20472 0.23520
|
||
|
5 5S -0.00036 0.00182 -0.00089 0.01129 0.00217
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00255 0.00915 -0.02582 -0.06015 -0.00644
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.01022 -0.04111 0.08383 0.15174 0.01497
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00901 -0.03558 0.09710 0.10105 0.00408
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00004 0.00012 -0.00029 -0.00188 -0.00029
|
||
|
18 10D 0 -0.00006 0.00024 -0.00244 -0.02350 -0.00389
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00059 0.00224 -0.00961 0.00058 0.00148
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S -0.00084 0.00659 0.00537 0.03492 0.00490
|
||
|
29 2S 0.00094 -0.00825 -0.01349 -0.06313 -0.00854
|
||
|
30 3S -0.00026 -0.00572 -0.02942 -0.07324 -0.00781
|
||
|
31 4S -0.00150 0.00685 0.03141 0.01477 -0.00141
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ 0.01170 -0.04939 0.08250 -0.05459 -0.02265
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ 0.00796 -0.03498 0.05122 -0.03961 -0.01509
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ -0.00127 0.00561 0.00446 -0.00670 -0.00177
|
||
|
41 8D 0 0.00037 -0.00175 0.00417 -0.00278 -0.00111
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00132 -0.00625 0.00618 -0.00345 -0.00156
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.99765
|
||
|
7 6PY 0.00000 0.99765
|
||
|
8 6PZ 0.00000 0.00000 1.02534
|
||
|
9 7PX 0.00165 0.00000 0.00000 0.03975
|
||
|
10 7PY 0.00000 0.00165 0.00000 0.00000 0.03975
|
||
|
11 7PZ 0.00000 0.00000 -0.05319 0.00000 0.00000
|
||
|
12 8PX -0.01469 0.00000 0.00000 0.01978 0.00000
|
||
|
13 8PY 0.00000 -0.01469 0.00000 0.00000 0.01978
|
||
|
14 8PZ 0.00000 0.00000 -0.03562 0.00000 0.00000
|
||
|
15 9PX 0.00191 0.00000 0.00000 -0.00214 0.00000
|
||
|
16 9PY 0.00000 0.00191 0.00000 0.00000 -0.00214
|
||
|
17 9PZ 0.00000 0.00000 0.00150 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.01647 0.00000 0.00000
|
||
|
19 10D+1 0.00660 0.00000 0.00000 -0.01414 0.00000
|
||
|
20 10D-1 0.00000 0.00660 0.00000 0.00000 -0.01414
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00358 0.00000 0.00000
|
||
|
24 11D+1 0.00069 0.00000 0.00000 0.00022 0.00000
|
||
|
25 11D-1 0.00000 0.00069 0.00000 0.00000 0.00022
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 -0.01313 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 0.02624 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 0.02338 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -0.00934 0.00000 0.00000
|
||
|
32 5PX -0.05213 0.00000 0.00000 0.10774 0.00000
|
||
|
33 5PY 0.00000 -0.05213 0.00000 0.00000 0.10774
|
||
|
34 5PZ 0.00000 0.00000 0.07985 0.00000 0.00000
|
||
|
35 6PX -0.04073 0.00000 0.00000 0.08190 0.00000
|
||
|
36 6PY 0.00000 -0.04073 0.00000 0.00000 0.08190
|
||
|
37 6PZ 0.00000 0.00000 0.05362 0.00000 0.00000
|
||
|
38 7PX -0.00587 0.00000 0.00000 0.01493 0.00000
|
||
|
39 7PY 0.00000 -0.00587 0.00000 0.00000 0.01493
|
||
|
40 7PZ 0.00000 0.00000 0.00435 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 0.00212 0.00000 0.00000
|
||
|
42 8D+1 -0.00121 0.00000 0.00000 0.00361 0.00000
|
||
|
43 8D-1 0.00000 -0.00121 0.00000 0.00000 0.00361
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00444 0.00000 0.00000
|
||
|
47 9D+1 -0.00479 0.00000 0.00000 0.00832 0.00000
|
||
|
48 9D-1 0.00000 -0.00479 0.00000 0.00000 0.00832
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.14433
|
||
|
12 8PX 0.00000 0.01008
|
||
|
13 8PY 0.00000 0.00000 0.01008
|
||
|
14 8PZ 0.07112 0.00000 0.00000 0.05348
|
||
|
15 9PX 0.00000 -0.00109 0.00000 0.00000 0.00012
|
||
|
16 9PY 0.00000 0.00000 -0.00109 0.00000 0.00000
|
||
|
17 9PZ -0.00187 0.00000 0.00000 -0.00047 0.00000
|
||
|
18 10D 0 -0.02984 0.00000 0.00000 -0.01035 0.00000
|
||
|
19 10D+1 0.00000 -0.00715 0.00000 0.00000 0.00077
|
||
|
20 10D-1 0.00000 0.00000 -0.00715 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00674 0.00000 0.00000 -0.00102 0.00000
|
||
|
24 11D+1 0.00000 0.00010 0.00000 0.00000 -0.00001
|
||
|
25 11D-1 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.01048 0.00000 0.00000 -0.01023 0.00000
|
||
|
29 2S -0.02452 0.00000 0.00000 0.01470 0.00000
|
||
|
30 3S -0.01368 0.00000 0.00000 0.02038 0.00000
|
||
|
31 4S 0.01410 0.00000 0.00000 0.02166 0.00000
|
||
|
32 5PX 0.00000 0.05449 0.00000 0.00000 -0.00590
|
||
|
33 5PY 0.00000 0.00000 0.05449 0.00000 0.00000
|
||
|
34 5PZ -0.15739 0.00000 0.00000 -0.03936 0.00000
|
||
|
35 6PX 0.00000 0.04144 0.00000 0.00000 -0.00449
|
||
|
36 6PY 0.00000 0.00000 0.04144 0.00000 0.00000
|
||
|
37 6PZ -0.10272 0.00000 0.00000 -0.02455 0.00000
|
||
|
38 7PX 0.00000 0.00753 0.00000 0.00000 -0.00082
|
||
|
39 7PY 0.00000 0.00000 0.00753 0.00000 0.00000
|
||
|
40 7PZ -0.01144 0.00000 0.00000 -0.00226 0.00000
|
||
|
41 8D 0 -0.00658 0.00000 0.00000 -0.00083 0.00000
|
||
|
42 8D+1 0.00000 0.00182 0.00000 0.00000 -0.00020
|
||
|
43 8D-1 0.00000 0.00000 0.00182 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 -0.00818 0.00000 0.00000 -0.00027 0.00000
|
||
|
47 9D+1 0.00000 0.00422 0.00000 0.00000 -0.00046
|
||
|
48 9D-1 0.00000 0.00000 0.00422 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00012
|
||
|
17 9PZ 0.00000 0.00005
|
||
|
18 10D 0 0.00000 0.00048 0.00732
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00508
|
||
|
20 10D-1 0.00077 0.00000 0.00000 0.00000 0.00508
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00019 -0.00246 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
25 11D-1 -0.00001 0.00000 0.00000 0.00000 -0.00007
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 -0.00103 -0.00339 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00236 0.00865 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00261 0.00562 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00053 -0.00028 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 -0.03874 0.00000
|
||
|
33 5PY -0.00590 0.00000 0.00000 0.00000 -0.03874
|
||
|
34 5PZ 0.00000 0.00211 0.04414 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 -0.02946 0.00000
|
||
|
36 6PY -0.00449 0.00000 0.00000 0.00000 -0.02946
|
||
|
37 6PZ 0.00000 0.00151 0.02887 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 -0.00536 0.00000
|
||
|
39 7PY -0.00082 0.00000 0.00000 0.00000 -0.00536
|
||
|
40 7PZ 0.00000 0.00022 0.00319 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00014 0.00197 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 -0.00129 0.00000
|
||
|
43 8D-1 -0.00020 0.00000 0.00000 0.00000 -0.00129
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00021 0.00260 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 -0.00300 0.00000
|
||
|
48 9D-1 -0.00046 0.00000 0.00000 0.00000 -0.00300
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00135
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 0.00436 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.00696 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.00639 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -0.00266 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00055 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00055
|
||
|
34 5PZ 0.00000 0.00000 -0.01691 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00042 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00042
|
||
|
37 6PZ 0.00000 0.00000 -0.01127 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00008 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
40 7PZ 0.00000 0.00000 -0.00134 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 -0.00088 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 -0.00128 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 1.04566
|
||
|
29 2S 0.00000 0.00000 -0.08951 0.21938
|
||
|
30 3S 0.00000 0.00000 -0.13637 0.26718 0.33041
|
||
|
31 4S 0.00000 0.00000 -0.03515 0.06417 0.07841
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ 0.00000 0.00000 0.01287 -0.03688 -0.08217
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ 0.00000 0.00000 -0.00373 -0.00924 -0.03493
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ 0.00000 0.00000 -0.00387 0.00489 0.00357
|
||
|
41 8D 0 0.00000 0.00000 -0.00159 0.00331 0.00247
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 -0.00592 0.00827 0.00813
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 4S 0.02517
|
||
|
32 5PX 0.00000 0.29525
|
||
|
33 5PY 0.00000 0.00000 0.29525
|
||
|
34 5PZ -0.01690 0.00000 0.00000 0.33805
|
||
|
35 6PX 0.00000 0.22450 0.00000 0.00000 0.17071
|
||
|
36 6PY 0.00000 0.00000 0.22450 0.00000 0.00000
|
||
|
37 6PZ -0.00674 0.00000 0.00000 0.21412 0.00000
|
||
|
38 7PX 0.00000 0.04083 0.00000 0.00000 0.03104
|
||
|
39 7PY 0.00000 0.00000 0.04083 0.00000 0.00000
|
||
|
40 7PZ 0.00117 0.00000 0.00000 0.02066 0.00000
|
||
|
41 8D 0 0.00091 0.00000 0.00000 0.01322 0.00000
|
||
|
42 8D+1 0.00000 0.00985 0.00000 0.00000 0.00749
|
||
|
43 8D-1 0.00000 0.00000 0.00985 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00246 0.00000 0.00000 0.01619 0.00000
|
||
|
47 9D+1 0.00000 0.02285 0.00000 0.00000 0.01737
|
||
|
48 9D-1 0.00000 0.00000 0.02285 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 6PY 0.17071
|
||
|
37 6PZ 0.00000 0.13659
|
||
|
38 7PX 0.00000 0.00000 0.00565
|
||
|
39 7PY 0.03104 0.00000 0.00000 0.00565
|
||
|
40 7PZ 0.00000 0.01354 0.00000 0.00000 0.00158
|
||
|
41 8D 0 0.00000 0.00868 0.00000 0.00000 0.00097
|
||
|
42 8D+1 0.00000 0.00000 0.00136 0.00000 0.00000
|
||
|
43 8D-1 0.00749 0.00000 0.00000 0.00136 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.01093 0.00000 0.00000 0.00130
|
||
|
47 9D+1 0.00000 0.00000 0.00316 0.00000 0.00000
|
||
|
48 9D-1 0.01737 0.00000 0.00000 0.00316 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D 0 0.00063
|
||
|
42 8D+1 0.00000 0.00033
|
||
|
43 8D-1 0.00000 0.00000 0.00033
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00086 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00076 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00076 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 9D 0 0.00128
|
||
|
47 9D+1 0.00000 0.00177
|
||
|
48 9D-1 0.00000 0.00000 0.00177
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 1.07603
|
||
|
2 2S -0.29442 1.14290
|
||
|
3 3S 0.02360 -0.09366 0.25692
|
||
|
4 4S 0.03486 -0.14341 0.20472 0.23520
|
||
|
5 5S -0.00036 0.00182 -0.00089 0.01129 0.00217
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00255 0.00915 -0.02582 -0.06015 -0.00644
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.01022 -0.04111 0.08383 0.15174 0.01497
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00901 -0.03558 0.09710 0.10105 0.00408
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.00004 0.00012 -0.00029 -0.00188 -0.00029
|
||
|
18 10D 0 -0.00006 0.00024 -0.00244 -0.02350 -0.00389
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00059 0.00224 -0.00961 0.00058 0.00148
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S -0.00084 0.00659 0.00537 0.03492 0.00490
|
||
|
29 2S 0.00094 -0.00825 -0.01349 -0.06313 -0.00854
|
||
|
30 3S -0.00026 -0.00572 -0.02942 -0.07324 -0.00781
|
||
|
31 4S -0.00150 0.00685 0.03141 0.01477 -0.00141
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ 0.01170 -0.04939 0.08250 -0.05459 -0.02265
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ 0.00796 -0.03498 0.05122 -0.03961 -0.01509
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ -0.00127 0.00561 0.00446 -0.00670 -0.00177
|
||
|
41 8D 0 0.00037 -0.00175 0.00417 -0.00278 -0.00111
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00132 -0.00625 0.00618 -0.00345 -0.00156
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.99765
|
||
|
7 6PY 0.00000 0.99765
|
||
|
8 6PZ 0.00000 0.00000 1.02534
|
||
|
9 7PX 0.00165 0.00000 0.00000 0.03975
|
||
|
10 7PY 0.00000 0.00165 0.00000 0.00000 0.03975
|
||
|
11 7PZ 0.00000 0.00000 -0.05319 0.00000 0.00000
|
||
|
12 8PX -0.01469 0.00000 0.00000 0.01978 0.00000
|
||
|
13 8PY 0.00000 -0.01469 0.00000 0.00000 0.01978
|
||
|
14 8PZ 0.00000 0.00000 -0.03562 0.00000 0.00000
|
||
|
15 9PX 0.00191 0.00000 0.00000 -0.00214 0.00000
|
||
|
16 9PY 0.00000 0.00191 0.00000 0.00000 -0.00214
|
||
|
17 9PZ 0.00000 0.00000 0.00150 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.01647 0.00000 0.00000
|
||
|
19 10D+1 0.00660 0.00000 0.00000 -0.01414 0.00000
|
||
|
20 10D-1 0.00000 0.00660 0.00000 0.00000 -0.01414
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00358 0.00000 0.00000
|
||
|
24 11D+1 0.00069 0.00000 0.00000 0.00022 0.00000
|
||
|
25 11D-1 0.00000 0.00069 0.00000 0.00000 0.00022
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 -0.01313 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 0.02624 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 0.02338 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -0.00934 0.00000 0.00000
|
||
|
32 5PX -0.05213 0.00000 0.00000 0.10774 0.00000
|
||
|
33 5PY 0.00000 -0.05213 0.00000 0.00000 0.10774
|
||
|
34 5PZ 0.00000 0.00000 0.07985 0.00000 0.00000
|
||
|
35 6PX -0.04073 0.00000 0.00000 0.08190 0.00000
|
||
|
36 6PY 0.00000 -0.04073 0.00000 0.00000 0.08190
|
||
|
37 6PZ 0.00000 0.00000 0.05362 0.00000 0.00000
|
||
|
38 7PX -0.00587 0.00000 0.00000 0.01493 0.00000
|
||
|
39 7PY 0.00000 -0.00587 0.00000 0.00000 0.01493
|
||
|
40 7PZ 0.00000 0.00000 0.00435 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 0.00212 0.00000 0.00000
|
||
|
42 8D+1 -0.00121 0.00000 0.00000 0.00361 0.00000
|
||
|
43 8D-1 0.00000 -0.00121 0.00000 0.00000 0.00361
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00444 0.00000 0.00000
|
||
|
47 9D+1 -0.00479 0.00000 0.00000 0.00832 0.00000
|
||
|
48 9D-1 0.00000 -0.00479 0.00000 0.00000 0.00832
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.14433
|
||
|
12 8PX 0.00000 0.01008
|
||
|
13 8PY 0.00000 0.00000 0.01008
|
||
|
14 8PZ 0.07112 0.00000 0.00000 0.05348
|
||
|
15 9PX 0.00000 -0.00109 0.00000 0.00000 0.00012
|
||
|
16 9PY 0.00000 0.00000 -0.00109 0.00000 0.00000
|
||
|
17 9PZ -0.00187 0.00000 0.00000 -0.00047 0.00000
|
||
|
18 10D 0 -0.02984 0.00000 0.00000 -0.01035 0.00000
|
||
|
19 10D+1 0.00000 -0.00715 0.00000 0.00000 0.00077
|
||
|
20 10D-1 0.00000 0.00000 -0.00715 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00674 0.00000 0.00000 -0.00102 0.00000
|
||
|
24 11D+1 0.00000 0.00010 0.00000 0.00000 -0.00001
|
||
|
25 11D-1 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.01048 0.00000 0.00000 -0.01023 0.00000
|
||
|
29 2S -0.02452 0.00000 0.00000 0.01470 0.00000
|
||
|
30 3S -0.01368 0.00000 0.00000 0.02038 0.00000
|
||
|
31 4S 0.01410 0.00000 0.00000 0.02166 0.00000
|
||
|
32 5PX 0.00000 0.05449 0.00000 0.00000 -0.00590
|
||
|
33 5PY 0.00000 0.00000 0.05449 0.00000 0.00000
|
||
|
34 5PZ -0.15739 0.00000 0.00000 -0.03936 0.00000
|
||
|
35 6PX 0.00000 0.04144 0.00000 0.00000 -0.00449
|
||
|
36 6PY 0.00000 0.00000 0.04144 0.00000 0.00000
|
||
|
37 6PZ -0.10272 0.00000 0.00000 -0.02455 0.00000
|
||
|
38 7PX 0.00000 0.00753 0.00000 0.00000 -0.00082
|
||
|
39 7PY 0.00000 0.00000 0.00753 0.00000 0.00000
|
||
|
40 7PZ -0.01144 0.00000 0.00000 -0.00226 0.00000
|
||
|
41 8D 0 -0.00658 0.00000 0.00000 -0.00083 0.00000
|
||
|
42 8D+1 0.00000 0.00182 0.00000 0.00000 -0.00020
|
||
|
43 8D-1 0.00000 0.00000 0.00182 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 -0.00818 0.00000 0.00000 -0.00027 0.00000
|
||
|
47 9D+1 0.00000 0.00422 0.00000 0.00000 -0.00046
|
||
|
48 9D-1 0.00000 0.00000 0.00422 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00012
|
||
|
17 9PZ 0.00000 0.00005
|
||
|
18 10D 0 0.00000 0.00048 0.00732
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00508
|
||
|
20 10D-1 0.00077 0.00000 0.00000 0.00000 0.00508
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00019 -0.00246 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
25 11D-1 -0.00001 0.00000 0.00000 0.00000 -0.00007
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 -0.00103 -0.00339 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00236 0.00865 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00261 0.00562 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00053 -0.00028 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 -0.03874 0.00000
|
||
|
33 5PY -0.00590 0.00000 0.00000 0.00000 -0.03874
|
||
|
34 5PZ 0.00000 0.00211 0.04414 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 -0.02946 0.00000
|
||
|
36 6PY -0.00449 0.00000 0.00000 0.00000 -0.02946
|
||
|
37 6PZ 0.00000 0.00151 0.02887 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 -0.00536 0.00000
|
||
|
39 7PY -0.00082 0.00000 0.00000 0.00000 -0.00536
|
||
|
40 7PZ 0.00000 0.00022 0.00319 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00014 0.00197 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 -0.00129 0.00000
|
||
|
43 8D-1 -0.00020 0.00000 0.00000 0.00000 -0.00129
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00021 0.00260 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 -0.00300 0.00000
|
||
|
48 9D-1 -0.00046 0.00000 0.00000 0.00000 -0.00300
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00135
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 0.00436 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.00696 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.00639 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -0.00266 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00055 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00055
|
||
|
34 5PZ 0.00000 0.00000 -0.01691 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00042 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00042
|
||
|
37 6PZ 0.00000 0.00000 -0.01127 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00008 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
40 7PZ 0.00000 0.00000 -0.00134 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 -0.00088 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 -0.00128 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 1.04566
|
||
|
29 2S 0.00000 0.00000 -0.08951 0.21938
|
||
|
30 3S 0.00000 0.00000 -0.13637 0.26718 0.33041
|
||
|
31 4S 0.00000 0.00000 -0.03515 0.06417 0.07841
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ 0.00000 0.00000 0.01287 -0.03688 -0.08217
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ 0.00000 0.00000 -0.00373 -0.00924 -0.03493
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ 0.00000 0.00000 -0.00387 0.00489 0.00357
|
||
|
41 8D 0 0.00000 0.00000 -0.00159 0.00331 0.00247
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 -0.00592 0.00827 0.00813
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 4S 0.02517
|
||
|
32 5PX 0.00000 0.29525
|
||
|
33 5PY 0.00000 0.00000 0.29525
|
||
|
34 5PZ -0.01690 0.00000 0.00000 0.33805
|
||
|
35 6PX 0.00000 0.22450 0.00000 0.00000 0.17071
|
||
|
36 6PY 0.00000 0.00000 0.22450 0.00000 0.00000
|
||
|
37 6PZ -0.00674 0.00000 0.00000 0.21412 0.00000
|
||
|
38 7PX 0.00000 0.04083 0.00000 0.00000 0.03104
|
||
|
39 7PY 0.00000 0.00000 0.04083 0.00000 0.00000
|
||
|
40 7PZ 0.00117 0.00000 0.00000 0.02066 0.00000
|
||
|
41 8D 0 0.00091 0.00000 0.00000 0.01322 0.00000
|
||
|
42 8D+1 0.00000 0.00985 0.00000 0.00000 0.00749
|
||
|
43 8D-1 0.00000 0.00000 0.00985 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00246 0.00000 0.00000 0.01619 0.00000
|
||
|
47 9D+1 0.00000 0.02285 0.00000 0.00000 0.01737
|
||
|
48 9D-1 0.00000 0.00000 0.02285 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 6PY 0.17071
|
||
|
37 6PZ 0.00000 0.13659
|
||
|
38 7PX 0.00000 0.00000 0.00565
|
||
|
39 7PY 0.03104 0.00000 0.00000 0.00565
|
||
|
40 7PZ 0.00000 0.01354 0.00000 0.00000 0.00158
|
||
|
41 8D 0 0.00000 0.00868 0.00000 0.00000 0.00097
|
||
|
42 8D+1 0.00000 0.00000 0.00136 0.00000 0.00000
|
||
|
43 8D-1 0.00749 0.00000 0.00000 0.00136 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.01093 0.00000 0.00000 0.00130
|
||
|
47 9D+1 0.00000 0.00000 0.00316 0.00000 0.00000
|
||
|
48 9D-1 0.01737 0.00000 0.00000 0.00316 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D 0 0.00063
|
||
|
42 8D+1 0.00000 0.00033
|
||
|
43 8D-1 0.00000 0.00000 0.00033
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00086 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00076 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00076 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 9D 0 0.00128
|
||
|
47 9D+1 0.00000 0.00177
|
||
|
48 9D-1 0.00000 0.00000 0.00177
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Si 1S 2.15205
|
||
|
2 2S -0.15350 2.28579
|
||
|
3 3S -0.00137 -0.03469 0.51384
|
||
|
4 4S 0.00250 -0.07611 0.34940 0.47041
|
||
|
5 5S -0.00001 0.00047 -0.00097 0.01870 0.00434
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 0.00028 0.00260 0.00028
|
||
|
29 2S 0.00000 -0.00008 -0.00447 -0.02714 -0.00285
|
||
|
30 3S 0.00000 -0.00076 -0.02041 -0.06402 -0.00564
|
||
|
31 4S -0.00005 0.00176 0.03164 0.02077 -0.00203
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ 0.00001 -0.00110 0.02294 -0.00853 -0.00103
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ 0.00041 -0.01353 0.04935 -0.02742 -0.00373
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ -0.00006 0.00204 0.00512 -0.00821 -0.00131
|
||
|
41 8D 0 0.00000 -0.00007 0.00072 -0.00012 -0.00001
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00010 -0.00327 0.00368 -0.00085 -0.00005
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.99530
|
||
|
7 6PY 0.00000 1.99530
|
||
|
8 6PZ 0.00000 0.00000 2.05068
|
||
|
9 7PX 0.00097 0.00000 0.00000 0.07950
|
||
|
10 7PY 0.00000 0.00097 0.00000 0.00000 0.07950
|
||
|
11 7PZ 0.00000 0.00000 -0.03122 0.00000 0.00000
|
||
|
12 8PX -0.00237 0.00000 0.00000 0.02512 0.00000
|
||
|
13 8PY 0.00000 -0.00237 0.00000 0.00000 0.02512
|
||
|
14 8PZ 0.00000 0.00000 -0.00574 0.00000 0.00000
|
||
|
15 9PX 0.00007 0.00000 0.00000 -0.00088 0.00000
|
||
|
16 9PY 0.00000 0.00007 0.00000 0.00000 -0.00088
|
||
|
17 9PZ 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.00057 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.00256 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 0.00058 0.00000 0.00000
|
||
|
32 5PX -0.00025 0.00000 0.00000 0.01621 0.00000
|
||
|
33 5PY 0.00000 -0.00025 0.00000 0.00000 0.01621
|
||
|
34 5PZ 0.00000 0.00000 -0.00342 0.00000 0.00000
|
||
|
35 6PX -0.00307 0.00000 0.00000 0.05010 0.00000
|
||
|
36 6PY 0.00000 -0.00307 0.00000 0.00000 0.05010
|
||
|
37 6PZ 0.00000 0.00000 -0.01167 0.00000 0.00000
|
||
|
38 7PX -0.00042 0.00000 0.00000 0.01002 0.00000
|
||
|
39 7PY 0.00000 -0.00042 0.00000 0.00000 0.01002
|
||
|
40 7PZ 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 -0.00016 0.00000 0.00000
|
||
|
42 8D+1 -0.00002 0.00000 0.00000 0.00073 0.00000
|
||
|
43 8D-1 0.00000 -0.00002 0.00000 0.00000 0.00073
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 -0.00116 0.00000 0.00000
|
||
|
47 9D+1 -0.00084 0.00000 0.00000 0.00711 0.00000
|
||
|
48 9D-1 0.00000 -0.00084 0.00000 0.00000 0.00711
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.28866
|
||
|
12 8PX 0.00000 0.02017
|
||
|
13 8PY 0.00000 0.00000 0.02017
|
||
|
14 8PZ 0.09033 0.00000 0.00000 0.10697
|
||
|
15 9PX 0.00000 -0.00138 0.00000 0.00000 0.00024
|
||
|
16 9PY 0.00000 0.00000 -0.00138 0.00000 0.00000
|
||
|
17 9PZ -0.00077 0.00000 0.00000 -0.00059 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S -0.00107 0.00000 0.00000 0.00128 0.00000
|
||
|
29 2S 0.01408 0.00000 0.00000 -0.00981 0.00000
|
||
|
30 3S 0.01245 0.00000 0.00000 -0.02342 0.00000
|
||
|
31 4S -0.00802 0.00000 0.00000 -0.02469 0.00000
|
||
|
32 5PX 0.00000 0.00958 0.00000 0.00000 -0.00039
|
||
|
33 5PY 0.00000 0.00000 0.00958 0.00000 0.00000
|
||
|
34 5PZ 0.06809 0.00000 0.00000 0.00228 0.00000
|
||
|
35 6PX 0.00000 0.03263 0.00000 0.00000 -0.00169
|
||
|
36 6PY 0.00000 0.00000 0.03263 0.00000 0.00000
|
||
|
37 6PZ 0.08506 0.00000 0.00000 0.00168 0.00000
|
||
|
38 7PX 0.00000 0.01079 0.00000 0.00000 -0.00103
|
||
|
39 7PY 0.00000 0.00000 0.01079 0.00000 0.00000
|
||
|
40 7PZ -0.00067 0.00000 0.00000 -0.00120 0.00000
|
||
|
41 8D 0 0.00151 0.00000 0.00000 -0.00003 0.00000
|
||
|
42 8D+1 0.00000 0.00015 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00242 0.00000 0.00000 -0.00006 0.00000
|
||
|
47 9D+1 0.00000 0.00196 0.00000 0.00000 -0.00003
|
||
|
48 9D-1 0.00000 0.00000 0.00196 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00024
|
||
|
17 9PZ 0.00000 0.00009
|
||
|
18 10D 0 0.00000 0.00000 0.01465
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.01017
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01017
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.00269 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.00008 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00008
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00005 -0.00065 0.00000 0.00000
|
||
|
29 2S 0.00000 -0.00060 0.00723 0.00000 0.00000
|
||
|
30 3S 0.00000 -0.00140 0.00492 0.00000 0.00000
|
||
|
31 4S 0.00000 -0.00049 -0.00007 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.01527 0.00000
|
||
|
33 5PY -0.00039 0.00000 0.00000 0.00000 0.01527
|
||
|
34 5PZ 0.00000 0.00008 0.01635 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.02871 0.00000
|
||
|
36 6PY -0.00169 0.00000 0.00000 0.00000 0.02871
|
||
|
37 6PZ 0.00000 0.00035 0.00404 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00234 0.00000
|
||
|
39 7PY -0.00103 0.00000 0.00000 0.00000 0.00234
|
||
|
40 7PZ 0.00000 0.00019 -0.00089 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00047 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00047
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00001 -0.00039 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00252 0.00000
|
||
|
48 9D-1 -0.00003 0.00000 0.00000 0.00000 0.00252
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00270
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 0.00049 0.00000 0.00000
|
||
|
29 2S 0.00000 0.00000 -0.00394 0.00000 0.00000
|
||
|
30 3S 0.00000 0.00000 -0.00537 0.00000 0.00000
|
||
|
31 4S 0.00000 0.00000 -0.00142 0.00000 0.00000
|
||
|
32 5PX 0.00000 0.00000 0.00000 -0.00014 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 -0.00014
|
||
|
34 5PZ 0.00000 0.00000 0.00190 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 -0.00041 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 -0.00041
|
||
|
37 6PZ 0.00000 0.00000 0.00614 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 -0.00008 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 -0.00008
|
||
|
40 7PZ 0.00000 0.00000 0.00117 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 2 O 1S 0.00000 0.00000 2.09132
|
||
|
29 2S 0.00000 0.00000 -0.04031 0.43876
|
||
|
30 3S 0.00000 0.00000 -0.05013 0.42333 0.66083
|
||
|
31 4S 0.00000 0.00000 -0.00492 0.04979 0.11443
|
||
|
32 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 4S 0.05035
|
||
|
32 5PX 0.00000 0.59050
|
||
|
33 5PY 0.00000 0.00000 0.59050
|
||
|
34 5PZ 0.00000 0.00000 0.00000 0.67611
|
||
|
35 6PX 0.00000 0.22507 0.00000 0.00000 0.34141
|
||
|
36 6PY 0.00000 0.00000 0.22507 0.00000 0.00000
|
||
|
37 6PZ 0.00000 0.00000 0.00000 0.21466 0.00000
|
||
|
38 7PX 0.00000 0.01067 0.00000 0.00000 0.03544
|
||
|
39 7PY 0.00000 0.00000 0.01067 0.00000 0.00000
|
||
|
40 7PZ 0.00000 0.00000 0.00000 0.00540 0.00000
|
||
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 6PY 0.34141
|
||
|
37 6PZ 0.00000 0.27319
|
||
|
38 7PX 0.00000 0.00000 0.01130
|
||
|
39 7PY 0.03544 0.00000 0.00000 0.01130
|
||
|
40 7PZ 0.00000 0.01545 0.00000 0.00000 0.00316
|
||
|
41 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 8D 0 0.00126
|
||
|
42 8D+1 0.00000 0.00066
|
||
|
43 8D-1 0.00000 0.00000 0.00066
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00089 0.00000 0.00000 0.00000 0.00000
|
||
|
47 9D+1 0.00000 0.00078 0.00000 0.00000 0.00000
|
||
|
48 9D-1 0.00000 0.00000 0.00078 0.00000 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 9D 0 0.00256
|
||
|
47 9D+1 0.00000 0.00354
|
||
|
48 9D-1 0.00000 0.00000 0.00354
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Si 1S 2.00008 1.00004 1.00004 0.00000
|
||
|
2 2S 2.00695 1.00348 1.00348 0.00000
|
||
|
3 3S 0.91508 0.45754 0.45754 0.00000
|
||
|
4 4S 0.65196 0.32598 0.32598 0.00000
|
||
|
5 5S 0.00616 0.00308 0.00308 0.00000
|
||
|
6 6PX 1.98937 0.99468 0.99468 0.00000
|
||
|
7 6PY 1.98937 0.99468 0.99468 0.00000
|
||
|
8 6PZ 1.99478 0.99739 0.99739 0.00000
|
||
|
9 7PX 0.18888 0.09444 0.09444 0.00000
|
||
|
10 7PY 0.18888 0.09444 0.09444 0.00000
|
||
|
11 7PZ 0.52085 0.26042 0.26042 0.00000
|
||
|
12 8PX 0.09665 0.04833 0.04833 0.00000
|
||
|
13 8PY 0.09665 0.04833 0.04833 0.00000
|
||
|
14 8PZ 0.13700 0.06850 0.06850 0.00000
|
||
|
15 9PX -0.00510 -0.00255 -0.00255 0.00000
|
||
|
16 9PY -0.00510 -0.00255 -0.00255 0.00000
|
||
|
17 9PZ -0.00301 -0.00150 -0.00150 0.00000
|
||
|
18 10D 0 0.04266 0.02133 0.02133 0.00000
|
||
|
19 10D+1 0.05939 0.02969 0.02969 0.00000
|
||
|
20 10D-1 0.05939 0.02969 0.02969 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00097 -0.00048 -0.00048 0.00000
|
||
|
24 11D+1 -0.00072 -0.00036 -0.00036 0.00000
|
||
|
25 11D-1 -0.00072 -0.00036 -0.00036 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 2 O 1S 1.99920 0.99960 0.99960 0.00000
|
||
|
29 2S 0.84342 0.42171 0.42171 0.00000
|
||
|
30 3S 1.04224 0.52112 0.52112 0.00000
|
||
|
31 4S 0.22762 0.11381 0.11381 0.00000
|
||
|
32 5PX 0.86652 0.43326 0.43326 0.00000
|
||
|
33 5PY 0.86652 0.43326 0.43326 0.00000
|
||
|
34 5PZ 0.99373 0.49686 0.49686 0.00000
|
||
|
35 6PX 0.70818 0.35409 0.35409 0.00000
|
||
|
36 6PY 0.70818 0.35409 0.35409 0.00000
|
||
|
37 6PZ 0.59401 0.29700 0.29700 0.00000
|
||
|
38 7PX 0.07902 0.03951 0.03951 0.00000
|
||
|
39 7PY 0.07902 0.03951 0.03951 0.00000
|
||
|
40 7PZ 0.02017 0.01008 0.01008 0.00000
|
||
|
41 8D 0 0.00415 0.00208 0.00208 0.00000
|
||
|
42 8D+1 0.00276 0.00138 0.00138 0.00000
|
||
|
43 8D-1 0.00276 0.00138 0.00138 0.00000
|
||
|
44 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
46 9D 0 0.00392 0.00196 0.00196 0.00000
|
||
|
47 9D+1 0.01504 0.00752 0.00752 0.00000
|
||
|
48 9D-1 0.01504 0.00752 0.00752 0.00000
|
||
|
49 9D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 Si 12.494356 0.434134
|
||
|
2 O 0.434134 8.637376
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 Si 0.000000 0.000000
|
||
|
2 O 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Si 1.071510 0.000000
|
||
|
2 O -1.071510 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Si 1.071510 0.000000
|
||
|
2 O -1.071510 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 81.6303
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 3.6543 Tot= 3.6543
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -16.2338 YY= -16.2338 ZZ= -21.3645
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 1.7102 YY= 1.7102 ZZ= -3.4205
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -3.1376 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.0642 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.0642 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -20.6950 YYYY= -20.6950 ZZZZ= -91.4987 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -6.8983 XXZZ= -17.8551 YYZZ= -17.8551
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 3.917691498509D+01 E-N=-9.462172141538D+02 KE= 3.636593595308D+02
|
||
|
Symmetry A1 KE= 3.073227506041D+02
|
||
|
Symmetry A2 KE=-2.658741641474D-51
|
||
|
Symmetry B1 KE= 2.816830446334D+01
|
||
|
Symmetry B2 KE= 2.816830446334D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -68.837658 92.242575
|
||
|
2 O -20.545881 29.205178
|
||
|
3 O -6.184619 13.248813
|
||
|
4 O -4.286103 12.195068
|
||
|
5 O -4.285660 12.190263
|
||
|
6 O -4.285660 12.190263
|
||
|
7 O -1.271276 2.894777
|
||
|
8 O -0.614500 2.265711
|
||
|
9 O -0.475693 1.893889
|
||
|
10 O -0.475693 1.893889
|
||
|
11 O -0.437513 1.609253
|
||
|
12 V 0.020618 0.492629
|
||
|
13 V 0.020618 0.492629
|
||
|
14 V 0.053032 0.152502
|
||
|
15 V 0.069432 0.163318
|
||
|
16 V 0.095562 0.541645
|
||
|
17 V 0.095562 0.541645
|
||
|
18 V 0.173333 0.442302
|
||
|
19 V 0.212238 0.295755
|
||
|
20 V 0.212238 0.295755
|
||
|
21 V 0.240615 0.500441
|
||
|
22 V 0.263417 0.426711
|
||
|
23 V 0.263417 0.426711
|
||
|
24 V 0.314401 0.584295
|
||
|
25 V 0.314401 0.584295
|
||
|
26 V 0.383723 0.727236
|
||
|
27 V 0.396740 0.972657
|
||
|
28 V 0.552136 1.862773
|
||
|
29 V 0.552136 1.862773
|
||
|
30 V 0.573407 1.688371
|
||
|
31 V 0.674968 1.101867
|
||
|
32 V 0.674968 1.101867
|
||
|
33 V 0.771471 1.426878
|
||
|
34 V 0.771471 1.426878
|
||
|
35 V 0.808303 1.533973
|
||
|
36 V 1.060794 1.225357
|
||
|
37 V 1.060794 1.225357
|
||
|
38 V 1.110277 2.959442
|
||
|
39 V 1.281750 1.950273
|
||
|
40 V 1.281750 1.950273
|
||
|
41 V 1.419829 2.778815
|
||
|
42 V 1.562662 3.695187
|
||
|
43 V 1.562662 3.695187
|
||
|
44 V 1.696133 3.918449
|
||
|
45 V 2.939075 5.314732
|
||
|
46 V 3.630342 4.802279
|
||
|
47 V 3.630342 4.802279
|
||
|
48 V 3.697242 4.909755
|
||
|
49 V 3.697242 4.909755
|
||
|
50 V 3.711273 5.021341
|
||
|
Total kinetic energy from orbitals= 3.636593595308D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 Si(29) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 O(17) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 Si(29) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 O(17) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Thu Apr 4 19:48:46 2019, MaxMem= 13421772800 cpu: 4.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\O1Si1\LOOS\04-Apr-201
|
||
|
9\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\Si\O,1,1.51282
|
||
|
579\\Version=ES64L-G09RevD.01\State=1-SG\HF=-363.8022673\MP2=-364.0911
|
||
|
486\MP3=-364.0840693\PUHF=-363.8022673\PMP2-0=-364.0911486\MP4SDQ=-364
|
||
|
.0997786\CCSD=-364.0952542\CCSD(T)=-364.1086174\RMSD=2.541e-09\PG=C*V
|
||
|
[C*(O1Si1)]\\@
|
||
|
|
||
|
|
||
|
"IF I COULD JUST GET IT ON PAPER"
|
||
|
LIFE AND INK, THEY RUN OUT AT THE SAME TIME,
|
||
|
OR SO SAID MY OLD FRIEND THE SQUID.
|
||
|
-- JIMMY BUFFETT, 1981
|
||
|
Job cpu time: 0 days 0 hours 28 minutes 6.9 seconds.
|
||
|
File lengths (MBytes): RWF= 89 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Thu Apr 4 19:48:46 2019.
|