2043 lines
124 KiB
Plaintext
2043 lines
124 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=SiH2_3B1.inp
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Output=SiH2_3B1.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7834.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7835.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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-----------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
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-----------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Fri Apr 5 17:18:28 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 3
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Si
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X 1 1.
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H 1 R 2 A
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H 1 R 2 A 3 180. 0
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Variables:
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R 1.48656
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A 59.20731
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 28 1 1
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AtmWgt= 27.9769284 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 14.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 17:18:28 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.000000
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2 1 0 1.276995 0.000000 0.761021
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3 1 0 -1.276995 0.000000 0.761021
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 Si 0.000000
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2 H 1.486563 0.000000
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3 H 1.486563 2.553990 0.000000
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Stoichiometry H2Si(3)
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Framework group C2V[C2(Si),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 14 0 0.000000 0.000000 0.095128
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2 1 0 0.000000 1.276995 -0.665893
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3 1 0 0.000000 -1.276995 -0.665893
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---------------------------------------------------------------------
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Rotational constants (GHZ): 464.1116460 153.7530245 115.4922311
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Leave Link 202 at Fri Apr 5 17:18:28 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 10 primitive shells out of 67 were deleted.
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AO basis set (Overlap normalization):
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Atom Si1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.179765175726
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0.7886000000D+05 0.2702091351D-03
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0.1182000000D+05 0.2095396936D-02
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0.2692000000D+04 0.1084122576D-01
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0.7634000000D+03 0.4363783127D-01
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0.2496000000D+03 0.1375247993D+00
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0.9028000000D+02 0.3163244534D+00
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0.3529000000D+02 0.4179629285D+00
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0.1451000000D+02 0.2098882371D+00
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0.4053000000D+01 0.1615411384D-01
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Atom Si1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.179765175726
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0.2692000000D+04 -0.6381459875D-04
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0.7634000000D+03 -0.2017358541D-03
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0.2496000000D+03 -0.3736158831D-02
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0.9028000000D+02 -0.1629459583D-01
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0.3529000000D+02 -0.8316291647D-01
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0.1451000000D+02 -0.4542923975D-01
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0.4053000000D+01 0.5166796286D+00
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0.1482000000D+01 0.5842349871D+00
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Atom Si1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.179765175726
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0.2692000000D+04 -0.2564766326D-05
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0.7634000000D+03 0.9059832756D-05
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0.9028000000D+02 0.5287894452D-03
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0.3529000000D+02 0.1972166806D-02
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0.1451000000D+02 0.4312525404D-02
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0.4053000000D+01 -0.6824649980D-01
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0.1482000000D+01 -0.3481863201D+00
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0.2517000000D+00 0.1169658641D+01
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Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.179765175726
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0.9243000000D-01 0.1000000000D+01
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Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.179765175726
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0.3320000000D-01 0.1000000000D+01
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Atom Si1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.179765175726
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0.3159000000D+03 0.3948866915D-02
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0.7442000000D+02 0.3004244620D-01
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0.2348000000D+02 0.1279721966D+00
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0.8488000000D+01 0.3227405721D+00
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0.3217000000D+01 0.4587505918D+00
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0.1229000000D+01 0.2686619932D+00
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Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.179765175726
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0.7442000000D+02 0.4294247736D-03
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0.2348000000D+02 -0.1915009785D-02
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0.8488000000D+01 0.1313176898D-02
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0.3217000000D+01 -0.3749655624D-01
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0.1229000000D+01 0.7285614267D-01
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0.2964000000D+00 0.9672092266D+00
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Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.179765175726
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0.8768000000D-01 0.1000000000D+01
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Atom Si1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.179765175726
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0.2500000000D-01 0.1000000000D+01
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Atom Si1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.179765175726
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0.2750000000D+00 0.1000000000D+01
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Atom Si1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.179765175726
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0.8230000000D-01 0.1000000000D+01
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Atom H2 Shell 12 S 3 bf 28 - 28 0.000000000000 2.413170811704 -1.258356230081
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H2 Shell 13 S 1 bf 29 - 29 0.000000000000 2.413170811704 -1.258356230081
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0.1220000000D+00 0.1000000000D+01
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Atom H2 Shell 14 S 1 bf 30 - 30 0.000000000000 2.413170811704 -1.258356230081
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0.2974000000D-01 0.1000000000D+01
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Atom H2 Shell 15 P 1 bf 31 - 33 0.000000000000 2.413170811704 -1.258356230081
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0.7270000000D+00 0.1000000000D+01
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Atom H2 Shell 16 P 1 bf 34 - 36 0.000000000000 2.413170811704 -1.258356230081
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0.1410000000D+00 0.1000000000D+01
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Atom H3 Shell 17 S 3 bf 37 - 37 0.000000000000 -2.413170811704 -1.258356230081
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0.1301000000D+02 0.3349872639D-01
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0.1962000000D+01 0.2348008012D+00
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0.4446000000D+00 0.8136829579D+00
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Atom H3 Shell 18 S 1 bf 38 - 38 0.000000000000 -2.413170811704 -1.258356230081
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0.1220000000D+00 0.1000000000D+01
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Atom H3 Shell 19 S 1 bf 39 - 39 0.000000000000 -2.413170811704 -1.258356230081
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0.2974000000D-01 0.1000000000D+01
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Atom H3 Shell 20 P 1 bf 40 - 42 0.000000000000 -2.413170811704 -1.258356230081
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0.7270000000D+00 0.1000000000D+01
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Atom H3 Shell 21 P 1 bf 43 - 45 0.000000000000 -2.413170811704 -1.258356230081
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0.1410000000D+00 0.1000000000D+01
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There are 22 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 4 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 8 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 13 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 20 symmetry adapted basis functions of A1 symmetry.
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There are 4 symmetry adapted basis functions of A2 symmetry.
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There are 8 symmetry adapted basis functions of B1 symmetry.
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There are 13 symmetry adapted basis functions of B2 symmetry.
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45 basis functions, 103 primitive gaussians, 47 cartesian basis functions
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9 alpha electrons 7 beta electrons
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nuclear repulsion energy 10.1744581641 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 17:18:28 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 45 RedAO= T EigKep= 2.05D-03 NBF= 20 4 8 13
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NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 20 4 8 13
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Leave Link 302 at Fri Apr 5 17:18:28 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 17:18:29 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -289.666178777826
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
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Virtual (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A1) (B2)
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(B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (B1) (A1)
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(A1) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (B2)
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(B2) (B1) (A2) (A1) (A1) (B2)
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The electronic state of the initial guess is 3-B1.
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Leave Link 401 at Fri Apr 5 17:18:29 2019, MaxMem= 33554432 cpu: 0.2
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Restricted open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1418788.
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IVT= 25933 IEndB= 25933 NGot= 33554432 MDV= 33239635
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LenX= 33239635 LenY= 33236985
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Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
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Requested convergence on MAX density matrix=1.00D-06.
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Requested convergence on energy=1.00D-06.
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No special actions if energy rises.
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FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
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NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
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wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
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NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Cycle 1 Pass 1 IDiag 1:
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E= -289.987607620349
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DIIS: error= 2.76D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -289.987607620349 IErMin= 1 ErrMin= 2.76D-02
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ErrMax= 2.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-02 BMatP= 2.83D-02
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IDIUse=3 WtCom= 7.24D-01 WtEn= 2.76D-01
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Coeff-Com: 0.100D+01
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Coeff-En: 0.100D+01
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Coeff: 0.100D+01
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Gap= 0.155 Goal= None Shift= 0.000
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GapD= 0.155 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
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Damping current iteration by 5.00D-01
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RMSDP=6.37D-03 MaxDP=7.91D-02 OVMax= 9.49D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -289.996606169312 Delta-E= -0.008998548964 Rises=F Damp=T
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DIIS: error= 1.37D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -289.996606169312 IErMin= 2 ErrMin= 1.37D-02
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ErrMax= 1.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.73D-03 BMatP= 2.83D-02
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IDIUse=3 WtCom= 8.63D-01 WtEn= 1.37D-01
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Coeff-Com: -0.828D+00 0.183D+01
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: -0.715D+00 0.171D+01
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Gap= 0.109 Goal= None Shift= 0.000
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RMSDP=4.60D-03 MaxDP=6.24D-02 DE=-9.00D-03 OVMax= 9.20D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -290.005900322912 Delta-E= -0.009294153600 Rises=F Damp=F
|
|
DIIS: error= 9.49D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -290.005900322912 IErMin= 3 ErrMin= 9.49D-03
|
|
ErrMax= 9.49D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-03 BMatP= 6.73D-03
|
|
IDIUse=3 WtCom= 9.05D-01 WtEn= 9.49D-02
|
|
Coeff-Com: -0.540D+00 0.104D+01 0.498D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.488D+00 0.943D+00 0.545D+00
|
|
Gap= 0.113 Goal= None Shift= 0.000
|
|
RMSDP=3.04D-03 MaxDP=7.41D-02 DE=-9.29D-03 OVMax= 6.24D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -290.009698832110 Delta-E= -0.003798509197 Rises=F Damp=F
|
|
DIIS: error= 4.71D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -290.009698832110 IErMin= 4 ErrMin= 4.71D-03
|
|
ErrMax= 4.71D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-04 BMatP= 1.70D-03
|
|
IDIUse=3 WtCom= 9.53D-01 WtEn= 4.71D-02
|
|
Coeff-Com: -0.370D+00 0.706D+00 0.175D+00 0.489D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.353D+00 0.673D+00 0.167D+00 0.513D+00
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=5.01D-04 MaxDP=1.30D-02 DE=-3.80D-03 OVMax= 9.13D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -290.010013458477 Delta-E= -0.000314626368 Rises=F Damp=F
|
|
DIIS: error= 3.66D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -290.010013458477 IErMin= 5 ErrMin= 3.66D-03
|
|
ErrMax= 3.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 2.72D-04
|
|
IDIUse=3 WtCom= 9.63D-01 WtEn= 3.66D-02
|
|
Coeff-Com: 0.185D-01-0.386D-01-0.403D+00-0.101D+01 0.244D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.178D-01-0.372D-01-0.388D+00-0.977D+00 0.238D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=1.56D-03 MaxDP=2.58D-02 DE=-3.15D-04 OVMax= 2.84D-02
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -290.010577688037 Delta-E= -0.000564229560 Rises=F Damp=F
|
|
DIIS: error= 2.63D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -290.010577688037 IErMin= 6 ErrMin= 2.63D-04
|
|
ErrMax= 2.63D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.82D-06 BMatP= 1.76D-04
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.63D-03
|
|
Coeff-Com: 0.998D-02-0.215D-01-0.221D-01-0.334D+00 0.464D+00 0.904D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.995D-02-0.215D-01-0.220D-01-0.333D+00 0.463D+00 0.904D+00
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=6.74D-04 MaxDP=1.22D-02 DE=-5.64D-04 OVMax= 5.52D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -290.010587104502 Delta-E= -0.000009416464 Rises=F Damp=F
|
|
DIIS: error= 1.04D-04 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -290.010587104502 IErMin= 7 ErrMin= 1.04D-04
|
|
ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-07 BMatP= 3.82D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
|
|
Coeff-Com: 0.588D-04 0.303D-04 0.366D-01 0.456D-01-0.146D+00 0.224D+00
|
|
Coeff-Com: 0.839D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.588D-04 0.303D-04 0.366D-01 0.455D-01-0.146D+00 0.224D+00
|
|
Coeff: 0.840D+00
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=2.96D-04 MaxDP=5.71D-03 DE=-9.42D-06 OVMax= 2.16D-03
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -290.010588119018 Delta-E= -0.000001014516 Rises=F Damp=F
|
|
DIIS: error= 4.04D-05 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -290.010588119018 IErMin= 8 ErrMin= 4.04D-05
|
|
ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-08 BMatP= 4.50D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.371D-03-0.322D-03 0.616D-02 0.357D-01-0.595D-01 0.402D-03
|
|
Coeff-Com: 0.283D+00 0.735D+00
|
|
Coeff: 0.371D-03-0.322D-03 0.616D-02 0.357D-01-0.595D-01 0.402D-03
|
|
Coeff: 0.283D+00 0.735D+00
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=1.01D-04 MaxDP=1.91D-03 DE=-1.01D-06 OVMax= 7.25D-04
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -290.010588283003 Delta-E= -0.000000163985 Rises=F Damp=F
|
|
DIIS: error= 7.70D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -290.010588283003 IErMin= 9 ErrMin= 7.70D-06
|
|
ErrMax= 7.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-09 BMatP= 5.81D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.412D-04-0.884D-04-0.658D-03 0.419D-02-0.441D-02-0.132D-01
|
|
Coeff-Com: -0.151D-01 0.105D+00 0.924D+00
|
|
Coeff: 0.412D-04-0.884D-04-0.658D-03 0.419D-02-0.441D-02-0.132D-01
|
|
Coeff: -0.151D-01 0.105D+00 0.924D+00
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=1.71D-05 MaxDP=3.29D-04 DE=-1.64D-07 OVMax= 1.26D-04
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -290.010588288296 Delta-E= -0.000000005293 Rises=F Damp=F
|
|
DIIS: error= 3.61D-06 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -290.010588288296 IErMin=10 ErrMin= 3.61D-06
|
|
ErrMax= 3.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-10 BMatP= 1.95D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.158D-04-0.631D-04-0.381D-03-0.962D-03 0.181D-02-0.389D-02
|
|
Coeff-Com: -0.240D-01-0.216D-01 0.245D+00 0.804D+00
|
|
Coeff: 0.158D-04-0.631D-04-0.381D-03-0.962D-03 0.181D-02-0.389D-02
|
|
Coeff: -0.240D-01-0.216D-01 0.245D+00 0.804D+00
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=2.73D-06 MaxDP=4.60D-05 DE=-5.29D-09 OVMax= 4.71D-05
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -290.010588288955 Delta-E= -0.000000000658 Rises=F Damp=F
|
|
DIIS: error= 4.94D-07 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -290.010588288955 IErMin=11 ErrMin= 4.94D-07
|
|
ErrMax= 4.94D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-12 BMatP= 2.21D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.191D-04-0.347D-04-0.169D-06-0.159D-03 0.333D-03 0.315D-03
|
|
Coeff-Com: 0.178D-05-0.480D-02-0.426D-01 0.140D-01 0.103D+01
|
|
Coeff: 0.191D-04-0.347D-04-0.169D-06-0.159D-03 0.333D-03 0.315D-03
|
|
Coeff: 0.178D-05-0.480D-02-0.426D-01 0.140D-01 0.103D+01
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=3.19D-07 MaxDP=8.23D-06 DE=-6.58D-10 OVMax= 5.72D-06
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -290.010588288978 Delta-E= -0.000000000023 Rises=F Damp=F
|
|
DIIS: error= 1.54D-07 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=12 EnMin= -290.010588288978 IErMin=12 ErrMin= 1.54D-07
|
|
ErrMax= 1.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-13 BMatP= 8.37D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.784D-05-0.138D-04 0.591D-05 0.314D-05 0.444D-04 0.245D-03
|
|
Coeff-Com: 0.868D-03-0.120D-04-0.150D-01-0.383D-01 0.135D+00 0.918D+00
|
|
Coeff: 0.784D-05-0.138D-04 0.591D-05 0.314D-05 0.444D-04 0.245D-03
|
|
Coeff: 0.868D-03-0.120D-04-0.150D-01-0.383D-01 0.135D+00 0.918D+00
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=1.72D-07 MaxDP=4.78D-06 DE=-2.32D-11 OVMax= 1.38D-06
|
|
|
|
Cycle 13 Pass 1 IDiag 1:
|
|
E= -290.010588288980 Delta-E= -0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 5.85D-08 at cycle 13 NSaved= 13.
|
|
NSaved=13 IEnMin=13 EnMin= -290.010588288980 IErMin=13 ErrMin= 5.85D-08
|
|
ErrMax= 5.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-14 BMatP= 7.71D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.370D-05-0.713D-05-0.572D-05 0.251D-05 0.203D-04 0.160D-04
|
|
Coeff-Com: 0.776D-04 0.314D-03 0.417D-03-0.683D-02-0.334D-01 0.107D+00
|
|
Coeff-Com: 0.932D+00
|
|
Coeff: 0.370D-05-0.713D-05-0.572D-05 0.251D-05 0.203D-04 0.160D-04
|
|
Coeff: 0.776D-04 0.314D-03 0.417D-03-0.683D-02-0.334D-01 0.107D+00
|
|
Coeff: 0.932D+00
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=3.75D-08 MaxDP=8.33D-07 DE=-1.76D-12 OVMax= 3.24D-07
|
|
|
|
Cycle 14 Pass 1 IDiag 1:
|
|
E= -290.010588288981 Delta-E= -0.000000000001 Rises=F Damp=F
|
|
DIIS: error= 2.72D-08 at cycle 14 NSaved= 14.
|
|
NSaved=14 IEnMin=14 EnMin= -290.010588288981 IErMin=14 ErrMin= 2.72D-08
|
|
ErrMax= 2.72D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-14 BMatP= 6.43D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.683D-06-0.139D-05-0.182D-06 0.470D-05-0.692D-06-0.165D-04
|
|
Coeff-Com: -0.102D-04 0.769D-04 0.432D-03 0.571D-03-0.659D-02-0.316D-01
|
|
Coeff-Com: 0.552D-01 0.982D+00
|
|
Coeff: 0.683D-06-0.139D-05-0.182D-06 0.470D-05-0.692D-06-0.165D-04
|
|
Coeff: -0.102D-04 0.769D-04 0.432D-03 0.571D-03-0.659D-02-0.316D-01
|
|
Coeff: 0.552D-01 0.982D+00
|
|
Gap= 0.112 Goal= None Shift= 0.000
|
|
RMSDP=5.98D-09 MaxDP=1.17D-07 DE=-6.82D-13 OVMax= 2.00D-07
|
|
|
|
SCF Done: E(ROHF) = -290.010588289 A.U. after 14 cycles
|
|
NFock= 14 Conv=0.60D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.899745688172D+02 PE=-7.118954492973D+02 EE= 1.217358340270D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Fri Apr 5 17:18:29 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
ExpMin= 2.50D-02 ExpMax= 7.89D+04 ExpMxC= 2.69D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 4.09D-06
|
|
Largest core mixing into a valence orbital is 3.23D-06
|
|
Largest valence mixing into a core orbital is 4.34D-06
|
|
Largest core mixing into a valence orbital is 3.43D-06
|
|
Range of M.O.s used for correlation: 2 45
|
|
NBasis= 45 NAE= 9 NBE= 7 NFC= 1 NFV= 0
|
|
NROrb= 44 NOA= 8 NOB= 6 NVA= 36 NVB= 38
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.11258053D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.11833878D+02
|
|
|
|
Singles contribution to E2= -0.1130157601D-02
|
|
Leave Link 801 at Fri Apr 5 17:18:30 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 8 LenV= 33334162
|
|
LASXX= 75782 LTotXX= 75782 LenRXX= 160862
|
|
LTotAB= 85080 MaxLAS= 295680 LenRXY= 0
|
|
NonZer= 236644 LenScr= 720896 LnRSAI= 295680
|
|
LnScr1= 786432 LExtra= 0 Total= 1963870
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 8.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 6 LenV= 33334162
|
|
LASXX= 59704 LTotXX= 59704 LenRXX= 104104
|
|
LTotAB= 44400 MaxLAS= 221760 LenRXY= 0
|
|
NonZer= 163808 LenScr= 720896 LnRSAI= 221760
|
|
LnScr1= 720896 LExtra= 0 Total= 1767656
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 6.
|
|
(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 = 0.7752643372D-02 E2= -0.1321825204D-01
|
|
alpha-beta T2 = 0.3038943200D-01 E2= -0.6826829921D-01
|
|
beta-beta T2 = 0.6797591430D-03 E2= -0.2275226354D-02
|
|
ANorm= 0.1019751108D+01
|
|
E2 = -0.8489193520D-01 EUMP2 = -0.29009548022418D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.29001058829D+03 E(PMP2)= -0.29009548022D+03
|
|
Leave Link 804 at Fri Apr 5 17:18:30 2019, MaxMem= 33554432 cpu: 0.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 1 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=1360839.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1035 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
MP4(R+Q)= 0.19224802D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.8547715D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0832935450
|
|
E3= -0.17612009D-01 EROMP3= -0.29011309223D+03
|
|
E4(SDQ)= -0.38449625D-02 ROMP4(SDQ)= -0.29011693720D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.83262354E-01 E(Corr)= -290.09385064
|
|
NORM(A)= 0.10188435D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 1.9018036D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0855412959
|
|
DE(Corr)= -0.10055444 E(CORR)= -290.11114273 Delta=-1.73D-02
|
|
NORM(A)= 0.10200257D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 1.7274154D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0991715748
|
|
DE(Corr)= -0.10115299 E(CORR)= -290.11174128 Delta=-5.99D-04
|
|
NORM(A)= 0.10289214D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 6.8197724D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1032098704
|
|
DE(Corr)= -0.10501776 E(CORR)= -290.11560605 Delta=-3.86D-03
|
|
NORM(A)= 0.10327016D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 3.4404770D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1106382197
|
|
DE(Corr)= -0.10633797 E(CORR)= -290.11692626 Delta=-1.32D-03
|
|
NORM(A)= 0.10397995D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 2.4127564D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1075346344
|
|
DE(Corr)= -0.10846249 E(CORR)= -290.11905077 Delta=-2.12D-03
|
|
NORM(A)= 0.10367884D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 8.8715795D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1076137576
|
|
DE(Corr)= -0.10758677 E(CORR)= -290.11817506 Delta= 8.76D-04
|
|
NORM(A)= 0.10368918D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 2.3025955D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1076135636
|
|
DE(Corr)= -0.10761323 E(CORR)= -290.11820152 Delta=-2.65D-05
|
|
NORM(A)= 0.10368948D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 8.6802312D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1076139958
|
|
DE(Corr)= -0.10761405 E(CORR)= -290.11820234 Delta=-8.21D-07
|
|
NORM(A)= 0.10368944D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 2.5801882D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1076139504
|
|
DE(Corr)= -0.10761402 E(CORR)= -290.11820231 Delta= 2.76D-08
|
|
NORM(A)= 0.10368939D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 140
|
|
NAB= 48 NAA= 28 NBB= 15.
|
|
Norm of the A-vectors is 9.7981964D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1076139266
|
|
DE(Corr)= -0.10761394 E(CORR)= -290.11820222 Delta= 8.57D-08
|
|
NORM(A)= 0.10368938D+01
|
|
CI/CC converged in 11 iterations to DelEn= 8.57D-08 Conv= 1.00D-07 ErrA1= 9.80D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.15D-02
|
|
Time for triples= 13.33 seconds.
|
|
T4(CCSD)= -0.25266926D-02
|
|
T5(CCSD)= 0.55789884D-04
|
|
CCSD(T)= -0.29012067313D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 17:19:37 2019, MaxMem= 33554432 cpu: 18.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
|
|
Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1)
|
|
(B1) (A1) (B2) (A1) (B2) (B2) (A2) (B1) (A1) (B1)
|
|
(A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2)
|
|
(B2) (B1) (A2) (A1) (A1) (B2)
|
|
The electronic state is 3-B1.
|
|
Alpha occ. eigenvalues -- -68.80552 -6.15481 -4.26594 -4.26273 -4.25476
|
|
Alpha occ. eigenvalues -- -0.72913 -0.51475 -0.39008 -0.30373
|
|
Alpha virt. eigenvalues -- 0.04121 0.05972 0.06641 0.07610 0.08870
|
|
Alpha virt. eigenvalues -- 0.12590 0.16692 0.18048 0.19556 0.19644
|
|
Alpha virt. eigenvalues -- 0.19663 0.33681 0.35801 0.36470 0.38314
|
|
Alpha virt. eigenvalues -- 0.43812 0.45368 0.46350 0.51031 0.52118
|
|
Alpha virt. eigenvalues -- 0.57879 0.64453 0.67283 0.68794 0.69108
|
|
Alpha virt. eigenvalues -- 0.72539 0.92785 0.95693 1.15663 1.26840
|
|
Alpha virt. eigenvalues -- 1.84770 1.88927 1.94160 2.01550 2.11791
|
|
Alpha virt. eigenvalues -- 2.29286
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -68.80552 -6.15481 -4.26594 -4.26273 -4.25476
|
|
1 1 Si 1S 1.00085 -0.26467 0.00000 0.00009 0.00000
|
|
2 2S -0.00311 1.03330 0.00000 -0.00027 0.00000
|
|
3 3S 0.00074 0.03549 0.00000 0.00013 0.00000
|
|
4 4S -0.00041 -0.01702 0.00000 -0.01682 0.00000
|
|
5 5S 0.00061 0.01870 0.00000 0.00183 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.99462
|
|
7 6PY 0.00000 0.00000 0.99436 0.00000 0.00000
|
|
8 6PZ 0.00001 0.00060 0.00000 0.99432 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.01885
|
|
10 7PY 0.00000 0.00000 0.02007 0.00000 0.00000
|
|
11 7PZ -0.00006 -0.00105 0.00000 0.02045 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00387
|
|
13 8PY 0.00000 0.00000 0.00323 0.00000 0.00000
|
|
14 8PZ -0.00006 -0.00144 0.00000 0.00153 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00111
|
|
16 9PY 0.00000 0.00000 0.00173 0.00000 0.00000
|
|
17 9PZ -0.00008 -0.00234 0.00000 0.00035 0.00000
|
|
18 10D 0 -0.00001 -0.00013 0.00000 0.00024 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00013
|
|
20 10D-1 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
21 10D+2 -0.00006 -0.00081 0.00000 0.00082 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.00156 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.00016 0.00000 0.00119 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00005 -0.00033 0.00151 -0.00103 0.00000
|
|
29 2S -0.00011 -0.00183 -0.00696 0.00896 0.00000
|
|
30 3S -0.00022 -0.00669 -0.00241 -0.00027 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
32 4PY 0.00004 0.00020 -0.00080 0.00045 0.00000
|
|
33 4PZ -0.00003 -0.00019 0.00049 -0.00021 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
35 5PY 0.00007 0.00184 0.00284 -0.00354 0.00000
|
|
36 5PZ -0.00004 -0.00099 -0.00177 0.00163 0.00000
|
|
37 3 H 1S -0.00005 -0.00033 -0.00151 -0.00103 0.00000
|
|
38 2S -0.00011 -0.00183 0.00696 0.00896 0.00000
|
|
39 3S -0.00022 -0.00669 0.00241 -0.00027 0.00000
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
41 4PY -0.00004 -0.00020 -0.00080 -0.00045 0.00000
|
|
42 4PZ -0.00003 -0.00019 -0.00049 -0.00021 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
44 5PY -0.00007 -0.00184 0.00284 0.00354 0.00000
|
|
45 5PZ -0.00004 -0.00099 0.00177 0.00163 0.00000
|
|
6 7 8 9 10
|
|
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
|
|
Eigenvalues -- -0.72913 -0.51475 -0.39008 -0.30373 0.04121
|
|
1 1 Si 1S 0.05184 0.00000 0.03604 0.00000 0.01505
|
|
2 2S -0.21069 0.00000 -0.14567 0.00000 -0.04611
|
|
3 3S 0.38487 0.00000 0.29689 0.00000 0.16046
|
|
4 4S 0.27155 0.00000 0.49150 0.00000 0.33440
|
|
5 5S -0.04269 0.00000 -0.02505 0.00000 3.81515
|
|
6 6PX 0.00000 0.00000 0.00000 -0.21562 0.00000
|
|
7 6PY 0.00000 -0.16254 0.00000 0.00000 0.00000
|
|
8 6PZ 0.06282 0.00000 -0.18036 0.00000 0.01007
|
|
9 7PX 0.00000 0.00000 0.00000 0.52967 0.00000
|
|
10 7PY 0.00000 0.34197 0.00000 0.00000 0.00000
|
|
11 7PZ -0.12529 0.00000 0.43576 0.00000 -0.03262
|
|
12 8PX 0.00000 0.00000 0.00000 0.56958 0.00000
|
|
13 8PY 0.00000 0.17345 0.00000 0.00000 0.00000
|
|
14 8PZ -0.06368 0.00000 0.32903 0.00000 -0.17164
|
|
15 9PX 0.00000 0.00000 0.00000 0.03242 0.00000
|
|
16 9PY 0.00000 -0.01162 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00787 0.00000 0.00862 0.00000 -1.16776
|
|
18 10D 0 -0.00919 0.00000 0.03850 0.00000 0.00111
|
|
19 10D+1 0.00000 0.00000 0.00000 0.04168 0.00000
|
|
20 10D-1 0.00000 -0.08199 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.03981 0.00000 0.07837 0.00000 0.00992
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00336 0.00000 0.01990 0.00000 -0.04614
|
|
24 11D+1 0.00000 0.00000 0.00000 0.02680 0.00000
|
|
25 11D-1 0.00000 -0.01473 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00239 0.00000 0.03870 0.00000 -0.15518
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.25149 0.31422 -0.13907 0.00000 -0.00022
|
|
29 2S 0.09228 0.16353 -0.14970 0.00000 -0.23827
|
|
30 3S 0.01691 0.01315 0.01033 0.00000 -2.48227
|
|
31 4PX 0.00000 0.00000 0.00000 0.01260 0.00000
|
|
32 4PY -0.01952 -0.01307 0.00385 0.00000 -0.00862
|
|
33 4PZ 0.00962 0.01098 0.00658 0.00000 0.00461
|
|
34 5PX 0.00000 0.00000 0.00000 0.00412 0.00000
|
|
35 5PY 0.00174 -0.00177 0.01971 0.00000 0.06111
|
|
36 5PZ -0.00239 0.00227 -0.00074 0.00000 -0.06206
|
|
37 3 H 1S 0.25149 -0.31422 -0.13907 0.00000 -0.00022
|
|
38 2S 0.09228 -0.16353 -0.14970 0.00000 -0.23827
|
|
39 3S 0.01691 -0.01315 0.01033 0.00000 -2.48227
|
|
40 4PX 0.00000 0.00000 0.00000 0.01260 0.00000
|
|
41 4PY 0.01952 -0.01307 -0.00385 0.00000 0.00862
|
|
42 4PZ 0.00962 -0.01098 0.00658 0.00000 0.00461
|
|
43 5PX 0.00000 0.00000 0.00000 0.00412 0.00000
|
|
44 5PY -0.00174 -0.00177 -0.01971 0.00000 -0.06111
|
|
45 5PZ -0.00239 -0.00227 -0.00074 0.00000 -0.06206
|
|
11 12 13 14 15
|
|
(B2)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.05972 0.06641 0.07610 0.08870 0.12590
|
|
1 1 Si 1S 0.00000 -0.00225 0.00000 0.00000 -0.00475
|
|
2 2S 0.00000 -0.00654 0.00000 0.00000 0.10089
|
|
3 3S 0.00000 -0.05207 0.00000 0.00000 0.13316
|
|
4 4S 0.00000 1.23741 0.00000 0.00000 -2.06831
|
|
5 5S 0.00000 -0.52674 0.00000 0.00000 6.77192
|
|
6 6PX 0.00000 0.00000 0.05568 0.00000 0.00000
|
|
7 6PY 0.01174 0.00000 0.00000 0.04896 0.00000
|
|
8 6PZ 0.00000 0.03022 0.00000 0.00000 0.04759
|
|
9 7PX 0.00000 0.00000 -0.09413 0.00000 0.00000
|
|
10 7PY -0.03569 0.00000 0.00000 -0.14868 0.00000
|
|
11 7PZ 0.00000 -0.08263 0.00000 0.00000 -0.06988
|
|
12 8PX 0.00000 0.00000 -0.59670 0.00000 0.00000
|
|
13 8PY -0.42129 0.00000 0.00000 -1.26701 0.00000
|
|
14 8PZ 0.00000 -0.80226 0.00000 0.00000 -0.32728
|
|
15 9PX 0.00000 0.00000 1.24415 0.00000 0.00000
|
|
16 9PY 2.66301 0.00000 0.00000 -3.15548 0.00000
|
|
17 9PZ 0.00000 1.26480 0.00000 0.00000 -0.91473
|
|
18 10D 0 0.00000 -0.01216 0.00000 0.00000 0.01117
|
|
19 10D+1 0.00000 0.00000 -0.00476 0.00000 0.00000
|
|
20 10D-1 0.07936 0.00000 0.00000 0.01321 0.00000
|
|
21 10D+2 0.00000 -0.07948 0.00000 0.00000 0.08665
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00322 0.00000 0.00000 0.05737
|
|
24 11D+1 0.00000 0.00000 -0.00652 0.00000 0.00000
|
|
25 11D-1 -0.00093 0.00000 0.00000 0.34730 0.00000
|
|
26 11D+2 0.00000 -0.15654 0.00000 0.00000 0.21748
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.05278 0.06335 0.00000 -0.01339 -0.05957
|
|
29 2S 0.13784 -0.48961 0.00000 0.70908 0.01483
|
|
30 3S -2.16904 0.04495 0.00000 5.34243 -2.73127
|
|
31 4PX 0.00000 0.00000 -0.00041 0.00000 0.00000
|
|
32 4PY 0.00214 -0.00500 0.00000 0.00902 0.00050
|
|
33 4PZ 0.00087 0.00381 0.00000 -0.00825 -0.00801
|
|
34 5PX 0.00000 0.00000 0.00517 0.00000 0.00000
|
|
35 5PY -0.07547 0.24738 0.00000 -0.23259 -0.11983
|
|
36 5PZ 0.06435 -0.10289 0.00000 0.13064 0.07665
|
|
37 3 H 1S 0.05278 0.06335 0.00000 0.01339 -0.05957
|
|
38 2S -0.13784 -0.48961 0.00000 -0.70908 0.01483
|
|
39 3S 2.16904 0.04495 0.00000 -5.34243 -2.73127
|
|
40 4PX 0.00000 0.00000 -0.00041 0.00000 0.00000
|
|
41 4PY 0.00214 0.00500 0.00000 0.00902 -0.00050
|
|
42 4PZ -0.00087 0.00381 0.00000 0.00825 -0.00801
|
|
43 5PX 0.00000 0.00000 0.00517 0.00000 0.00000
|
|
44 5PY -0.07547 -0.24738 0.00000 -0.23259 0.11983
|
|
45 5PZ -0.06435 -0.10289 0.00000 -0.13064 0.07665
|
|
16 17 18 19 20
|
|
(A1)--V (B2)--V (A2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 0.16692 0.18048 0.19556 0.19644 0.19663
|
|
1 1 Si 1S -0.02498 0.00000 0.00000 -0.00263 0.00000
|
|
2 2S 0.15562 0.00000 0.00000 0.01426 0.00000
|
|
3 3S -0.10329 0.00000 0.00000 -0.01523 0.00000
|
|
4 4S -1.09733 0.00000 0.00000 0.15167 0.00000
|
|
5 5S 6.11002 0.00000 0.00000 0.06195 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00675
|
|
7 6PY 0.00000 -0.08135 0.00000 0.00000 0.00000
|
|
8 6PZ -0.06442 0.00000 0.00000 -0.00667 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00810
|
|
10 7PY 0.00000 0.15114 0.00000 0.00000 0.00000
|
|
11 7PZ 0.11519 0.00000 0.00000 0.01083 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.10294
|
|
13 8PY 0.00000 -0.03604 0.00000 0.00000 0.00000
|
|
14 8PZ 0.27967 0.00000 0.00000 -0.20019 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.02201
|
|
16 9PY 0.00000 -2.62079 0.00000 0.00000 0.00000
|
|
17 9PZ -1.32579 0.00000 0.00000 -0.01054 0.00000
|
|
18 10D 0 -0.02320 0.00000 0.00000 0.06529 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.05864
|
|
20 10D-1 0.00000 0.13166 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.09007 0.00000 0.00000 -0.01798 0.00000
|
|
22 10D-2 0.00000 0.00000 0.06893 0.00000 0.00000
|
|
23 11D 0 -0.22203 0.00000 0.00000 1.09544 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.98998
|
|
25 11D-1 0.00000 1.02828 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.68966 0.00000 0.00000 -0.08009 0.00000
|
|
27 11D-2 0.00000 0.00000 1.04972 0.00000 0.00000
|
|
28 2 H 1S 0.14380 -0.14021 0.00000 0.02191 0.00000
|
|
29 2S -0.11350 0.33867 0.00000 -0.03992 0.00000
|
|
30 3S -2.75857 3.45516 0.00000 -0.06193 0.00000
|
|
31 4PX 0.00000 0.00000 0.01877 0.00000 -0.01191
|
|
32 4PY 0.00705 0.00898 0.00000 -0.00978 0.00000
|
|
33 4PZ 0.01054 0.00687 0.00000 -0.01381 0.00000
|
|
34 5PX 0.00000 0.00000 -0.09214 0.00000 0.04369
|
|
35 5PY 0.11067 -0.14104 0.00000 0.15358 0.00000
|
|
36 5PZ -0.13315 0.07834 0.00000 0.10627 0.00000
|
|
37 3 H 1S 0.14380 0.14021 0.00000 0.02191 0.00000
|
|
38 2S -0.11350 -0.33867 0.00000 -0.03992 0.00000
|
|
39 3S -2.75857 -3.45516 0.00000 -0.06193 0.00000
|
|
40 4PX 0.00000 0.00000 -0.01877 0.00000 -0.01191
|
|
41 4PY -0.00705 0.00898 0.00000 0.00978 0.00000
|
|
42 4PZ 0.01054 -0.00687 0.00000 -0.01381 0.00000
|
|
43 5PX 0.00000 0.00000 0.09214 0.00000 0.04369
|
|
44 5PY -0.11067 -0.14104 0.00000 -0.15358 0.00000
|
|
45 5PZ -0.13315 -0.07834 0.00000 0.10627 0.00000
|
|
21 22 23 24 25
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 0.33681 0.35801 0.36470 0.38314 0.43812
|
|
1 1 Si 1S 0.01258 0.00000 -0.01374 0.00000 0.00000
|
|
2 2S -0.16507 0.00000 -0.06915 0.00000 0.00000
|
|
3 3S -0.11377 0.00000 -0.37580 0.00000 0.00000
|
|
4 4S 4.56675 0.00000 7.85059 0.00000 0.00000
|
|
5 5S 4.03657 0.00000 -1.40303 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.09494 0.00000 0.11102 -0.01428
|
|
8 6PZ 0.02914 0.00000 -0.10143 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.14724 0.00000 -0.27458 0.03475
|
|
11 7PZ -0.08555 0.00000 0.21726 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 6.43699 0.00000 -4.10176 1.24860
|
|
14 8PZ -2.64889 0.00000 -3.10006 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.89125 0.00000 -0.90425 -0.34064
|
|
17 9PZ -0.47891 0.00000 0.73744 0.00000 0.00000
|
|
18 10D 0 -0.00864 0.00000 0.00388 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.14804 0.00000 -0.03952 -0.02025
|
|
21 10D+2 -0.01531 0.00000 -0.06072 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.44772 0.00000 -0.04421 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -2.09760 0.00000 2.71887 0.45123
|
|
26 11D+2 -2.13108 0.00000 -0.54278 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.10181 -0.07266 -0.08751 0.02806 0.00778
|
|
29 2S -3.99399 -5.04831 -3.47513 4.10650 -0.53422
|
|
30 3S -1.46848 -2.45389 0.15264 0.95346 0.48947
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00893 0.01030 -0.00505 -0.01145 0.01394
|
|
33 4PZ -0.00017 -0.00514 -0.00069 0.00945 0.01800
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.33125 1.30198 1.59820 0.01376 -0.60776
|
|
36 5PZ -0.37545 -0.81836 -0.83921 -0.25929 -0.98595
|
|
37 3 H 1S -0.10181 0.07266 -0.08751 -0.02806 -0.00778
|
|
38 2S -3.99399 5.04831 -3.47513 -4.10650 0.53422
|
|
39 3S -1.46848 2.45389 0.15264 -0.95346 -0.48947
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00893 0.01030 0.00505 -0.01145 0.01394
|
|
42 4PZ -0.00017 0.00514 -0.00069 -0.00945 -0.01800
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.33125 1.30198 -1.59820 0.01376 -0.60776
|
|
45 5PZ -0.37545 0.81836 -0.83921 0.25929 0.98595
|
|
26 27 28 29 30
|
|
(A2)--V (B1)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.45368 0.46350 0.51031 0.52118 0.57879
|
|
1 1 Si 1S 0.00000 0.00000 -0.01166 0.00000 -0.03719
|
|
2 2S 0.00000 0.00000 -0.02209 0.00000 -0.15174
|
|
3 3S 0.00000 0.00000 -0.26216 0.00000 -0.99653
|
|
4 4S 0.00000 0.00000 -0.67739 0.00000 3.01380
|
|
5 5S 0.00000 0.00000 0.17323 0.00000 -2.56523
|
|
6 6PX 0.00000 0.01628 0.00000 0.28622 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.09516 0.00000 0.19992
|
|
9 7PX 0.00000 -0.09312 0.00000 -1.33056 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.40952 0.00000 -0.94058
|
|
12 8PX 0.00000 1.86304 0.00000 1.41881 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 2.68651 0.00000 -0.24062
|
|
15 9PX 0.00000 -0.10971 0.00000 -0.55153 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.33968 0.00000 0.13747
|
|
18 10D 0 0.00000 0.00000 0.23890 0.00000 -0.25045
|
|
19 10D+1 0.00000 0.08663 0.00000 -0.05804 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.20274 0.00000 0.49453
|
|
22 10D-2 -0.11979 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -1.67654 0.00000 0.88199
|
|
24 11D+1 0.00000 -0.91931 0.00000 0.09884 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.90061 0.00000 0.12947
|
|
27 11D-2 1.52353 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00000 -0.06388 0.00000 -0.16083
|
|
29 2S 0.00000 0.00000 0.68024 0.00000 -0.34426
|
|
30 3S 0.00000 0.00000 -0.17358 0.00000 0.78024
|
|
31 4PX 0.02442 0.02686 0.00000 -0.01991 0.00000
|
|
32 4PY 0.00000 0.00000 0.00274 0.00000 -0.03240
|
|
33 4PZ 0.00000 0.00000 0.02575 0.00000 -0.00865
|
|
34 5PX -1.41487 -1.41209 0.00000 0.09344 0.00000
|
|
35 5PY 0.00000 0.00000 -1.04205 0.00000 0.71159
|
|
36 5PZ 0.00000 0.00000 -1.38116 0.00000 0.51608
|
|
37 3 H 1S 0.00000 0.00000 -0.06388 0.00000 -0.16083
|
|
38 2S 0.00000 0.00000 0.68024 0.00000 -0.34426
|
|
39 3S 0.00000 0.00000 -0.17358 0.00000 0.78024
|
|
40 4PX -0.02442 0.02686 0.00000 -0.01991 0.00000
|
|
41 4PY 0.00000 0.00000 -0.00274 0.00000 0.03240
|
|
42 4PZ 0.00000 0.00000 0.02575 0.00000 -0.00865
|
|
43 5PX 1.41487 -1.41209 0.00000 0.09344 0.00000
|
|
44 5PY 0.00000 0.00000 1.04205 0.00000 -0.71159
|
|
45 5PZ 0.00000 0.00000 -1.38116 0.00000 0.51608
|
|
31 32 33 34 35
|
|
(B2)--V (B1)--V (A1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 0.64453 0.67283 0.68794 0.69108 0.72539
|
|
1 1 Si 1S 0.00000 0.00000 -0.09426 0.00000 0.01798
|
|
2 2S 0.00000 0.00000 -0.37950 0.00000 0.07176
|
|
3 3S 0.00000 0.00000 -2.50127 0.00000 0.47515
|
|
4 4S 0.00000 0.00000 5.03902 0.00000 -0.51639
|
|
5 5S 0.00000 0.00000 -4.60734 0.00000 0.19898
|
|
6 6PX 0.00000 0.01787 0.00000 0.00000 0.00000
|
|
7 6PY 0.17435 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.04764 0.00000 0.05974
|
|
9 7PX 0.00000 -0.06630 0.00000 0.00000 0.00000
|
|
10 7PY -0.82630 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.22812 0.00000 -0.27620
|
|
12 8PX 0.00000 -0.33732 0.00000 0.00000 0.00000
|
|
13 8PY 2.28775 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.86179 0.00000 -0.92630
|
|
15 9PX 0.00000 -0.00402 0.00000 0.00000 0.00000
|
|
16 9PY -1.16760 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.74821 0.00000 -0.01706
|
|
18 10D 0 0.00000 0.00000 0.24800 0.00000 1.15307
|
|
19 10D+1 0.00000 1.19539 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.94391 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.48330 0.00000 0.07678
|
|
22 10D-2 0.00000 0.00000 0.00000 1.20875 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.14068 0.00000 0.41348
|
|
24 11D+1 0.00000 -0.51849 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.24003 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00036 0.00000 0.70483
|
|
27 11D-2 0.00000 0.00000 0.00000 -0.21762 0.00000
|
|
28 2 H 1S 0.17175 0.00000 0.08183 0.00000 -0.08358
|
|
29 2S -1.80294 0.00000 -1.14489 0.00000 0.25305
|
|
30 3S 1.55578 0.00000 1.79529 0.00000 -0.12170
|
|
31 4PX 0.00000 -0.02347 0.00000 0.03476 0.00000
|
|
32 4PY 0.05933 0.00000 0.04949 0.00000 -0.04199
|
|
33 4PZ -0.05181 0.00000 -0.03179 0.00000 -0.01959
|
|
34 5PX 0.00000 0.30848 0.00000 -0.49374 0.00000
|
|
35 5PY -0.13025 0.00000 -0.12499 0.00000 0.76743
|
|
36 5PZ 0.25381 0.00000 0.14908 0.00000 0.91182
|
|
37 3 H 1S -0.17175 0.00000 0.08183 0.00000 -0.08358
|
|
38 2S 1.80294 0.00000 -1.14489 0.00000 0.25305
|
|
39 3S -1.55578 0.00000 1.79529 0.00000 -0.12170
|
|
40 4PX 0.00000 -0.02347 0.00000 -0.03476 0.00000
|
|
41 4PY 0.05933 0.00000 -0.04949 0.00000 0.04199
|
|
42 4PZ 0.05181 0.00000 -0.03179 0.00000 -0.01959
|
|
43 5PX 0.00000 0.30848 0.00000 0.49374 0.00000
|
|
44 5PY -0.13025 0.00000 0.12499 0.00000 -0.76743
|
|
45 5PZ -0.25381 0.00000 0.14908 0.00000 0.91182
|
|
36 37 38 39 40
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 0.92785 0.95693 1.15663 1.26840 1.84770
|
|
1 1 Si 1S 0.01807 0.00000 -0.00706 0.00000 0.00000
|
|
2 2S -0.04843 0.00000 0.02608 0.00000 0.00000
|
|
3 3S 0.25527 0.00000 -0.05461 0.00000 0.00000
|
|
4 4S 11.46071 0.00000 10.62816 0.00000 0.00000
|
|
5 5S -1.15100 0.00000 1.74809 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.25221 0.00000 -0.03779 0.02628
|
|
8 6PZ 0.19133 0.00000 0.02200 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -1.77770 0.00000 -0.27079 -0.14638
|
|
11 7PZ -1.29773 0.00000 -0.48849 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -5.42442 0.00000 -5.36198 -0.23794
|
|
14 8PZ -3.10264 0.00000 -4.13626 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -0.21885 0.00000 -0.33658 -0.06394
|
|
17 9PZ 0.36836 0.00000 -0.10317 0.00000 0.00000
|
|
18 10D 0 -0.20349 0.00000 0.07436 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 1.14229 0.00000 -0.38120 -0.19339
|
|
21 10D+2 -1.38907 0.00000 0.16330 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.12458 0.00000 -0.03421 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 1.16605 0.00000 1.87385 0.46781
|
|
26 11D+2 -0.58131 0.00000 -1.51742 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.07804 -0.07248 1.24407 -1.28040 -0.13926
|
|
29 2S -6.26599 6.21564 -7.51871 6.18908 0.62367
|
|
30 3S 0.21017 0.94116 -0.65102 0.58274 0.08200
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.01465 0.04297 -0.01195 -0.12228 0.34547
|
|
33 4PZ 0.02096 -0.01938 -0.03831 -0.01095 0.75830
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 2.29313 -2.11228 2.03651 -1.10989 -0.37247
|
|
36 5PZ -1.39077 1.24578 -0.84923 0.76841 -0.47568
|
|
37 3 H 1S -0.07804 0.07248 1.24407 1.28040 0.13926
|
|
38 2S -6.26599 -6.21564 -7.51871 -6.18908 -0.62367
|
|
39 3S 0.21017 -0.94116 -0.65102 -0.58274 -0.08200
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.01465 0.04297 0.01195 -0.12228 0.34547
|
|
42 4PZ 0.02096 0.01938 -0.03831 0.01095 -0.75830
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -2.29313 -2.11228 -2.03651 -1.10989 -0.37247
|
|
45 5PZ -1.39077 -1.24578 -0.84923 -0.76841 0.47568
|
|
41 42 43 44 45
|
|
(B1)--V (A2)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.88927 1.94160 2.01550 2.11791 2.29286
|
|
1 1 Si 1S 0.00000 0.00000 -0.00697 0.03466 0.00000
|
|
2 2S 0.00000 0.00000 0.00565 -0.07154 0.00000
|
|
3 3S 0.00000 0.00000 -0.13909 0.59694 0.00000
|
|
4 4S 0.00000 0.00000 0.05905 2.18869 0.00000
|
|
5 5S 0.00000 0.00000 -0.42885 -0.47734 0.00000
|
|
6 6PX 0.04400 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.20129
|
|
8 6PZ 0.00000 0.00000 -0.04923 0.09700 0.00000
|
|
9 7PX -0.14953 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 1.28078
|
|
11 7PZ 0.00000 0.00000 0.21386 -0.68845 0.00000
|
|
12 8PX 0.60043 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.73018
|
|
14 8PZ 0.00000 0.00000 -0.66852 -0.78011 0.00000
|
|
15 9PX 0.02553 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.41886
|
|
17 9PZ 0.00000 0.00000 0.07775 0.08530 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.24748 -0.18879 0.00000
|
|
19 10D+1 0.20306 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -1.05853
|
|
21 10D+2 0.00000 0.00000 -0.09147 -0.73651 0.00000
|
|
22 10D-2 0.00000 -0.34655 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.65539 0.14416 0.00000
|
|
24 11D+1 -0.32055 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.04729
|
|
26 11D+2 0.00000 0.00000 0.44349 0.00211 0.00000
|
|
27 11D-2 0.00000 0.53861 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 0.00000 -0.04900 -0.22339 -0.51322
|
|
29 2S 0.00000 0.00000 0.22168 -1.46946 -1.00726
|
|
30 3S 0.00000 0.00000 0.12917 0.25694 0.66325
|
|
31 4PX 0.84426 0.86373 0.00000 0.00000 0.00000
|
|
32 4PY 0.00000 0.00000 -0.62110 0.67995 0.95048
|
|
33 4PZ 0.00000 0.00000 -0.62231 -0.68108 -0.43190
|
|
34 5PX -0.66338 -0.66674 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 0.00000 0.50911 0.35111 0.02760
|
|
36 5PZ 0.00000 0.00000 0.70807 0.04508 -0.09235
|
|
37 3 H 1S 0.00000 0.00000 -0.04900 -0.22339 0.51322
|
|
38 2S 0.00000 0.00000 0.22168 -1.46946 1.00726
|
|
39 3S 0.00000 0.00000 0.12917 0.25694 -0.66325
|
|
40 4PX 0.84426 -0.86373 0.00000 0.00000 0.00000
|
|
41 4PY 0.00000 0.00000 0.62110 -0.67995 0.95048
|
|
42 4PZ 0.00000 0.00000 -0.62231 -0.68108 0.43190
|
|
43 5PX -0.66338 0.66674 0.00000 0.00000 0.00000
|
|
44 5PY 0.00000 0.00000 -0.50911 -0.35111 0.02760
|
|
45 5PZ 0.00000 0.00000 0.70807 0.04508 0.09235
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07573
|
|
2 2S -0.29276 1.13333
|
|
3 3S 0.02200 -0.08766 0.23753
|
|
4 4S 0.03588 -0.14639 0.24983 0.31589
|
|
5 5S -0.00746 0.03197 -0.02320 -0.02425 0.00280
|
|
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 -0.00330 0.01339 -0.02921 -0.08832 0.00367
|
|
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 0.00943 -0.03817 0.08111 0.17982 -0.00555
|
|
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 0.00888 -0.03600 0.07312 0.14443 -0.00555
|
|
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 0.00126 -0.00533 0.00550 0.00641 -0.00059
|
|
18 10D 0 0.00094 -0.00380 0.00789 0.01643 -0.00057
|
|
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 0.00092 -0.00387 0.00792 0.02771 -0.00028
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00054 -0.00219 0.00461 0.00887 -0.00036
|
|
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 0.00131 -0.00530 0.01057 0.01836 -0.00087
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00807 -0.03307 0.05549 -0.00004 -0.00726
|
|
29 2S -0.00023 0.00047 -0.00899 -0.04864 -0.00021
|
|
30 3S 0.00280 -0.01198 0.00934 0.00979 -0.00111
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.00088 0.00376 -0.00636 -0.00342 0.00074
|
|
33 4PZ 0.00076 -0.00318 0.00565 0.00585 -0.00058
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00039 -0.00134 0.00659 0.01019 -0.00054
|
|
36 5PZ 0.00007 -0.00041 -0.00117 -0.00102 0.00010
|
|
37 3 H 1S 0.00807 -0.03307 0.05549 -0.00004 -0.00726
|
|
38 2S -0.00023 0.00047 -0.00899 -0.04864 -0.00021
|
|
39 3S 0.00280 -0.01198 0.00934 0.00979 -0.00111
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00088 -0.00376 0.00636 0.00342 -0.00074
|
|
42 4PZ 0.00076 -0.00318 0.00565 0.00585 -0.00058
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00039 0.00134 -0.00659 -0.01019 0.00054
|
|
45 5PZ 0.00007 -0.00041 -0.00117 -0.00102 0.00010
|
|
6 7 8 9 10
|
|
6 6PX 1.03577
|
|
7 6PY 0.00000 1.01517
|
|
8 6PZ 0.00000 0.00000 1.02514
|
|
9 7PX -0.09545 0.00000 0.00000 0.28091
|
|
10 7PY 0.00000 -0.03563 0.00000 0.00000 0.11735
|
|
11 7PZ 0.00000 0.00000 -0.06613 0.00000 0.00000
|
|
12 8PX -0.12666 0.00000 0.00000 0.30162 0.00000
|
|
13 8PY 0.00000 -0.02498 0.00000 0.00000 0.05938
|
|
14 8PZ 0.00000 0.00000 -0.06183 0.00000 0.00000
|
|
15 9PX -0.00589 0.00000 0.00000 0.01719 0.00000
|
|
16 9PY 0.00000 0.00360 0.00000 0.00000 -0.00394
|
|
17 9PZ 0.00000 0.00000 -0.00072 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00729 0.00000 0.00000
|
|
19 10D+1 -0.00886 0.00000 0.00000 0.02208 0.00000
|
|
20 10D-1 0.00000 0.01290 0.00000 0.00000 -0.02805
|
|
21 10D+2 0.00000 0.00000 -0.01582 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00397 0.00000 0.00000
|
|
24 11D+1 -0.00578 0.00000 0.00000 0.01420 0.00000
|
|
25 11D-1 0.00000 0.00084 0.00000 0.00000 -0.00507
|
|
26 11D+2 0.00000 0.00000 -0.00595 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -0.04958 0.03985 0.00000 0.10748
|
|
29 2S 0.00000 -0.03350 0.04170 0.00000 0.05578
|
|
30 3S 0.00000 -0.00454 -0.00107 0.00000 0.00445
|
|
31 4PX -0.00270 0.00000 0.00000 0.00667 0.00000
|
|
32 4PY 0.00000 0.00133 -0.00148 0.00000 -0.00449
|
|
33 4PZ 0.00000 -0.00130 -0.00079 0.00000 0.00376
|
|
34 5PX -0.00082 0.00000 0.00000 0.00218 0.00000
|
|
35 5PY 0.00000 0.00312 -0.00696 0.00000 -0.00055
|
|
36 5PZ 0.00000 -0.00213 0.00160 0.00000 0.00074
|
|
37 3 H 1S 0.00000 0.04958 0.03985 0.00000 -0.10748
|
|
38 2S 0.00000 0.03350 0.04170 0.00000 -0.05578
|
|
39 3S 0.00000 0.00454 -0.00107 0.00000 -0.00445
|
|
40 4PX -0.00270 0.00000 0.00000 0.00667 0.00000
|
|
41 4PY 0.00000 0.00133 0.00148 0.00000 -0.00449
|
|
42 4PZ 0.00000 0.00130 -0.00079 0.00000 -0.00376
|
|
43 5PX -0.00082 0.00000 0.00000 0.00218 0.00000
|
|
44 5PY 0.00000 0.00312 0.00696 0.00000 -0.00055
|
|
45 5PZ 0.00000 0.00213 0.00160 0.00000 -0.00074
|
|
11 12 13 14 15
|
|
11 7PZ 0.20600
|
|
12 8PX 0.00000 0.32444
|
|
13 8PY 0.00000 0.00000 0.03009
|
|
14 8PZ 0.15139 0.00000 0.00000 0.11232
|
|
15 9PX 0.00000 0.01846 0.00000 0.00000 0.00105
|
|
16 9PY 0.00000 0.00000 -0.00201 0.00000 0.00000
|
|
17 9PZ 0.00278 0.00000 0.00000 0.00234 0.00000
|
|
18 10D 0 0.01793 0.00000 0.00000 0.01325 0.00000
|
|
19 10D+1 0.00000 0.02374 0.00000 0.00000 0.00135
|
|
20 10D-1 0.00000 0.00000 -0.01422 0.00000 0.00000
|
|
21 10D+2 0.03915 0.00000 0.00000 0.02832 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00909 0.00000 0.00000 0.00676 0.00000
|
|
24 11D+1 0.00000 0.01526 0.00000 0.00000 0.00087
|
|
25 11D-1 0.00000 0.00000 -0.00256 0.00000 0.00000
|
|
26 11D+2 0.01719 0.00000 0.00000 0.01289 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.09213 0.00000 0.05451 -0.06178 0.00000
|
|
29 2S -0.07661 0.00000 0.02834 -0.05511 0.00000
|
|
30 3S 0.00239 0.00000 0.00227 0.00233 0.00000
|
|
31 4PX 0.00000 0.00718 0.00000 0.00000 0.00041
|
|
32 4PY 0.00413 0.00000 -0.00227 0.00251 0.00000
|
|
33 4PZ 0.00166 0.00000 0.00191 0.00155 0.00000
|
|
34 5PX 0.00000 0.00235 0.00000 0.00000 0.00013
|
|
35 5PY 0.00830 0.00000 -0.00030 0.00637 0.00000
|
|
36 5PZ 0.00001 0.00000 0.00039 -0.00009 0.00000
|
|
37 3 H 1S -0.09213 0.00000 -0.05451 -0.06178 0.00000
|
|
38 2S -0.07661 0.00000 -0.02834 -0.05511 0.00000
|
|
39 3S 0.00239 0.00000 -0.00227 0.00233 0.00000
|
|
40 4PX 0.00000 0.00718 0.00000 0.00000 0.00041
|
|
41 4PY -0.00413 0.00000 -0.00227 -0.00251 0.00000
|
|
42 4PZ 0.00166 0.00000 -0.00191 0.00155 0.00000
|
|
43 5PX 0.00000 0.00235 0.00000 0.00000 0.00013
|
|
44 5PY -0.00830 0.00000 -0.00030 -0.00637 0.00000
|
|
45 5PZ 0.00001 0.00000 -0.00039 -0.00009 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00014
|
|
17 9PZ 0.00000 0.00014
|
|
18 10D 0 0.00000 0.00026 0.00157
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00174
|
|
20 10D-1 0.00095 0.00000 0.00000 0.00000 0.00672
|
|
21 10D+2 0.00000 0.00036 0.00338 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00015 0.00080 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00112 0.00000
|
|
25 11D-1 0.00017 0.00000 0.00000 0.00000 0.00121
|
|
26 11D+2 0.00000 0.00032 0.00151 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00365 0.00078 -0.00766 0.00000 -0.02576
|
|
29 2S -0.00191 -0.00056 -0.00661 0.00000 -0.01340
|
|
30 3S -0.00016 0.00024 0.00024 0.00000 -0.00108
|
|
31 4PX 0.00000 0.00000 0.00000 0.00053 0.00000
|
|
32 4PY 0.00015 -0.00012 0.00033 0.00000 0.00107
|
|
33 4PZ -0.00013 0.00013 0.00016 0.00000 -0.00090
|
|
34 5PX 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
35 5PY 0.00003 0.00018 0.00074 0.00000 0.00014
|
|
36 5PZ -0.00003 -0.00002 -0.00001 0.00000 -0.00019
|
|
37 3 H 1S 0.00365 0.00078 -0.00766 0.00000 0.02576
|
|
38 2S 0.00191 -0.00056 -0.00661 0.00000 0.01340
|
|
39 3S 0.00016 0.00024 0.00024 0.00000 0.00108
|
|
40 4PX 0.00000 0.00000 0.00000 0.00053 0.00000
|
|
41 4PY 0.00015 0.00012 -0.00033 0.00000 0.00107
|
|
42 4PZ 0.00013 0.00013 0.00016 0.00000 0.00090
|
|
43 5PX 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
44 5PY 0.00003 -0.00018 -0.00074 0.00000 0.00014
|
|
45 5PZ 0.00003 -0.00002 -0.00001 0.00000 0.00019
|
|
21 22 23 24 25
|
|
21 10D+2 0.00773
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00169 0.00000 0.00041
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00072
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
26 11D+2 0.00313 0.00000 0.00078 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.02091 0.00000 -0.00361 0.00000 -0.00463
|
|
29 2S -0.01540 0.00000 -0.00329 0.00000 -0.00240
|
|
30 3S 0.00014 0.00000 0.00015 0.00000 -0.00019
|
|
31 4PX 0.00000 0.00000 0.00000 0.00034 0.00000
|
|
32 4PY 0.00108 0.00000 0.00014 0.00000 0.00019
|
|
33 4PZ 0.00013 0.00000 0.00010 0.00000 -0.00016
|
|
34 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
35 5PY 0.00147 0.00000 0.00039 0.00000 0.00002
|
|
36 5PZ 0.00004 0.00000 -0.00001 0.00000 -0.00003
|
|
37 3 H 1S -0.02091 0.00000 -0.00361 0.00000 0.00463
|
|
38 2S -0.01540 0.00000 -0.00329 0.00000 0.00240
|
|
39 3S 0.00014 0.00000 0.00015 0.00000 0.00019
|
|
40 4PX 0.00000 0.00000 0.00000 0.00034 0.00000
|
|
41 4PY -0.00108 0.00000 -0.00014 0.00000 0.00019
|
|
42 4PZ 0.00013 0.00000 0.00010 0.00000 0.00016
|
|
43 5PX 0.00000 0.00000 0.00000 0.00011 0.00000
|
|
44 5PY -0.00147 0.00000 -0.00039 0.00000 0.00002
|
|
45 5PZ 0.00004 0.00000 -0.00001 0.00000 0.00003
|
|
26 27 28 29 30
|
|
26 11D+2 0.00150
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 H 1S -0.00598 0.00000 0.18133
|
|
29 2S -0.00600 0.00000 0.09539 0.05780
|
|
30 3S 0.00036 0.00000 0.00695 0.00219 0.00062
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00020 0.00000 -0.00955 -0.00451 -0.00046
|
|
33 4PZ 0.00023 0.00000 0.00495 0.00169 0.00038
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00075 0.00000 -0.00285 -0.00313 0.00019
|
|
36 5PZ -0.00002 0.00000 0.00021 0.00029 -0.00001
|
|
37 3 H 1S -0.00598 0.00000 -0.01615 -0.00735 -0.00131
|
|
38 2S -0.00600 0.00000 -0.00735 0.00422 -0.00214
|
|
39 3S 0.00036 0.00000 -0.00131 -0.00214 0.00026
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00020 0.00000 0.00134 0.00024 0.00012
|
|
42 4PZ 0.00023 0.00000 -0.00195 -0.00189 0.00009
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00075 0.00000 0.00175 0.00252 -0.00025
|
|
45 5PZ -0.00002 0.00000 -0.00121 -0.00048 -0.00008
|
|
31 32 33 34 35
|
|
31 4PX 0.00016
|
|
32 4PY 0.00000 0.00057
|
|
33 4PZ 0.00000 -0.00031 0.00026
|
|
34 5PX 0.00005 0.00000 0.00000 0.00002
|
|
35 5PY 0.00000 0.00006 0.00013 0.00000 0.00042
|
|
36 5PZ 0.00000 0.00002 0.00000 0.00000 -0.00004
|
|
37 3 H 1S 0.00000 -0.00134 -0.00195 0.00000 -0.00175
|
|
38 2S 0.00000 -0.00024 -0.00189 0.00000 -0.00252
|
|
39 3S 0.00000 -0.00012 0.00009 0.00000 0.00025
|
|
40 4PX 0.00016 0.00000 0.00000 0.00005 0.00000
|
|
41 4PY 0.00000 -0.00022 0.00002 0.00000 -0.00002
|
|
42 4PZ 0.00000 -0.00002 0.00002 0.00000 0.00016
|
|
43 5PX 0.00005 0.00000 0.00000 0.00002 0.00000
|
|
44 5PY 0.00000 -0.00002 -0.00016 0.00000 -0.00040
|
|
45 5PZ 0.00000 0.00007 -0.00005 0.00000 -0.00002
|
|
36 37 38 39 40
|
|
36 5PZ 0.00002
|
|
37 3 H 1S -0.00121 0.18133
|
|
38 2S -0.00048 0.09539 0.05780
|
|
39 3S -0.00008 0.00695 0.00219 0.00062
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
41 4PY -0.00007 0.00955 0.00451 0.00046 0.00000
|
|
42 4PZ -0.00005 0.00495 0.00169 0.00038 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
44 5PY 0.00002 0.00285 0.00313 -0.00019 0.00000
|
|
45 5PZ 0.00000 0.00021 0.00029 -0.00001 0.00000
|
|
41 42 43 44 45
|
|
41 4PY 0.00057
|
|
42 4PZ 0.00031 0.00026
|
|
43 5PX 0.00000 0.00000 0.00002
|
|
44 5PY 0.00006 -0.00013 0.00000 0.00042
|
|
45 5PZ -0.00002 0.00000 0.00000 0.00004 0.00002
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07443
|
|
2 2S -0.28751 1.11211
|
|
3 3S 0.01130 -0.04442 0.14939
|
|
4 4S 0.01817 -0.07479 0.10391 0.07431
|
|
5 5S -0.00655 0.02832 -0.01576 -0.01194 0.00218
|
|
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 0.00320 -0.01288 0.02433 0.00032 -0.00085
|
|
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 -0.00628 0.02531 -0.04826 -0.03435 0.00537
|
|
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 -0.00298 0.01193 -0.02456 -0.01729 0.00269
|
|
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 0.00095 -0.00408 0.00294 0.00217 -0.00038
|
|
18 10D 0 -0.00045 0.00181 -0.00354 -0.00250 0.00039
|
|
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 -0.00191 0.00755 -0.01535 -0.01081 0.00169
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00017 0.00071 -0.00129 -0.00091 0.00014
|
|
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 -0.00008 0.00034 -0.00092 -0.00067 0.00010
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.01308 -0.05333 0.09678 0.06832 -0.01074
|
|
29 2S 0.00516 -0.02134 0.03545 0.02494 -0.00396
|
|
30 3S 0.00243 -0.01047 0.00627 0.00471 -0.00085
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.00102 0.00432 -0.00750 -0.00531 0.00084
|
|
33 4PZ 0.00052 -0.00222 0.00369 0.00262 -0.00041
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY -0.00032 0.00153 0.00073 0.00050 -0.00005
|
|
36 5PZ 0.00010 -0.00052 -0.00095 -0.00066 0.00009
|
|
37 3 H 1S 0.01308 -0.05333 0.09678 0.06832 -0.01074
|
|
38 2S 0.00516 -0.02134 0.03545 0.02494 -0.00396
|
|
39 3S 0.00243 -0.01047 0.00627 0.00471 -0.00085
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00102 -0.00432 0.00750 0.00531 -0.00084
|
|
42 4PZ 0.00052 -0.00222 0.00369 0.00262 -0.00041
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY 0.00032 -0.00153 -0.00073 -0.00050 0.00005
|
|
45 5PZ 0.00010 -0.00052 -0.00095 -0.00066 0.00009
|
|
6 7 8 9 10
|
|
6 6PX 0.98928
|
|
7 6PY 0.00000 1.01517
|
|
8 6PZ 0.00000 0.00000 0.99261
|
|
9 7PX 0.01875 0.00000 0.00000 0.00036
|
|
10 7PY 0.00000 -0.03563 0.00000 0.00000 0.11735
|
|
11 7PZ 0.00000 0.00000 0.01246 0.00000 0.00000
|
|
12 8PX -0.00385 0.00000 0.00000 -0.00007 0.00000
|
|
13 8PY 0.00000 -0.02498 0.00000 0.00000 0.05938
|
|
14 8PZ 0.00000 0.00000 -0.00248 0.00000 0.00000
|
|
15 9PX 0.00110 0.00000 0.00000 0.00002 0.00000
|
|
16 9PY 0.00000 0.00360 0.00000 0.00000 -0.00394
|
|
17 9PZ 0.00000 0.00000 0.00084 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00034 0.00000 0.00000
|
|
19 10D+1 0.00013 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.01290 0.00000 0.00000 -0.02805
|
|
21 10D+2 0.00000 0.00000 -0.00168 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00038 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00084 0.00000 0.00000 -0.00507
|
|
26 11D+2 0.00000 0.00000 0.00103 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -0.04958 0.01477 0.00000 0.10748
|
|
29 2S 0.00000 -0.03350 0.01470 0.00000 0.05578
|
|
30 3S 0.00000 -0.00454 0.00079 0.00000 0.00445
|
|
31 4PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00000 0.00133 -0.00078 0.00000 -0.00449
|
|
33 4PZ 0.00000 -0.00130 0.00039 0.00000 0.00376
|
|
34 5PX 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 0.00312 -0.00341 0.00000 -0.00055
|
|
36 5PZ 0.00000 -0.00213 0.00147 0.00000 0.00074
|
|
37 3 H 1S 0.00000 0.04958 0.01477 0.00000 -0.10748
|
|
38 2S 0.00000 0.03350 0.01470 0.00000 -0.05578
|
|
39 3S 0.00000 0.00454 0.00079 0.00000 -0.00445
|
|
40 4PX 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00000 0.00133 0.00078 0.00000 -0.00449
|
|
42 4PZ 0.00000 0.00130 0.00039 0.00000 -0.00376
|
|
43 5PX 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY 0.00000 0.00312 0.00341 0.00000 -0.00055
|
|
45 5PZ 0.00000 0.00213 0.00147 0.00000 -0.00074
|
|
11 12 13 14 15
|
|
11 7PZ 0.01612
|
|
12 8PX 0.00000 0.00002
|
|
13 8PY 0.00000 0.00000 0.03009
|
|
14 8PZ 0.00801 0.00000 0.00000 0.00406
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00201 0.00000 0.00000
|
|
17 9PZ -0.00098 0.00000 0.00000 -0.00050 0.00000
|
|
18 10D 0 0.00116 0.00000 0.00000 0.00059 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.01422 0.00000 0.00000
|
|
21 10D+2 0.00501 0.00000 0.00000 0.00254 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00042 0.00000 0.00000 0.00021 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.00256 0.00000 0.00000
|
|
26 11D+2 0.00032 0.00000 0.00000 0.00015 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.03153 0.00000 0.05451 -0.01602 0.00000
|
|
29 2S -0.01138 0.00000 0.02834 -0.00586 0.00000
|
|
30 3S -0.00212 0.00000 0.00227 -0.00107 0.00000
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00245 0.00000 -0.00227 0.00124 0.00000
|
|
33 4PZ -0.00121 0.00000 0.00191 -0.00061 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY -0.00029 0.00000 -0.00030 -0.00012 0.00000
|
|
36 5PZ 0.00033 0.00000 0.00039 0.00016 0.00000
|
|
37 3 H 1S -0.03153 0.00000 -0.05451 -0.01602 0.00000
|
|
38 2S -0.01138 0.00000 -0.02834 -0.00586 0.00000
|
|
39 3S -0.00212 0.00000 -0.00227 -0.00107 0.00000
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00245 0.00000 -0.00227 -0.00124 0.00000
|
|
42 4PZ -0.00121 0.00000 -0.00191 -0.00061 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY 0.00029 0.00000 -0.00030 0.00012 0.00000
|
|
45 5PZ 0.00033 0.00000 -0.00039 0.00016 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00014
|
|
17 9PZ 0.00000 0.00007
|
|
18 10D 0 0.00000 -0.00007 0.00008
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00095 0.00000 0.00000 0.00000 0.00672
|
|
21 10D+2 0.00000 -0.00031 0.00037 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00003 0.00003 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00017 0.00000 0.00000 0.00000 0.00121
|
|
26 11D+2 0.00000 -0.00002 0.00002 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00365 0.00198 -0.00231 0.00000 -0.02576
|
|
29 2S -0.00191 0.00073 -0.00085 0.00000 -0.01340
|
|
30 3S -0.00016 0.00015 -0.00015 0.00000 -0.00108
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00015 -0.00015 0.00018 0.00000 0.00107
|
|
33 4PZ -0.00013 0.00008 -0.00009 0.00000 -0.00090
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00003 0.00001 -0.00002 0.00000 0.00014
|
|
36 5PZ -0.00003 -0.00002 0.00002 0.00000 -0.00019
|
|
37 3 H 1S 0.00365 0.00198 -0.00231 0.00000 0.02576
|
|
38 2S 0.00191 0.00073 -0.00085 0.00000 0.01340
|
|
39 3S 0.00016 0.00015 -0.00015 0.00000 0.00108
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00015 0.00015 -0.00018 0.00000 0.00107
|
|
42 4PZ 0.00013 0.00008 -0.00009 0.00000 0.00090
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY 0.00003 -0.00001 0.00002 0.00000 0.00014
|
|
45 5PZ 0.00003 -0.00002 0.00002 0.00000 0.00019
|
|
21 22 23 24 25
|
|
21 10D+2 0.00159
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00013 0.00000 0.00001
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00022
|
|
26 11D+2 0.00010 0.00000 0.00001 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.01001 0.00000 -0.00085 0.00000 -0.00463
|
|
29 2S -0.00366 0.00000 -0.00031 0.00000 -0.00240
|
|
30 3S -0.00067 0.00000 -0.00006 0.00000 -0.00019
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00078 0.00000 0.00007 0.00000 0.00019
|
|
33 4PZ -0.00038 0.00000 -0.00003 0.00000 -0.00016
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY -0.00007 0.00000 -0.00001 0.00000 0.00002
|
|
36 5PZ 0.00010 0.00000 0.00001 0.00000 -0.00003
|
|
37 3 H 1S -0.01001 0.00000 -0.00085 0.00000 0.00463
|
|
38 2S -0.00366 0.00000 -0.00031 0.00000 0.00240
|
|
39 3S -0.00067 0.00000 -0.00006 0.00000 0.00019
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00078 0.00000 -0.00007 0.00000 0.00019
|
|
42 4PZ -0.00038 0.00000 -0.00003 0.00000 0.00016
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY 0.00007 0.00000 0.00001 0.00000 0.00002
|
|
45 5PZ 0.00010 0.00000 0.00001 0.00000 0.00003
|
|
26 27 28 29 30
|
|
26 11D+2 0.00001
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 H 1S -0.00060 0.00000 0.16199
|
|
29 2S -0.00021 0.00000 0.07457 0.03539
|
|
30 3S -0.00004 0.00000 0.00838 0.00374 0.00051
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00005 0.00000 -0.00902 -0.00393 -0.00050
|
|
33 4PZ -0.00002 0.00000 0.00587 0.00268 0.00031
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY -0.00001 0.00000 -0.00011 -0.00018 -0.00001
|
|
36 5PZ 0.00001 0.00000 0.00011 0.00018 0.00000
|
|
37 3 H 1S -0.00060 0.00000 -0.03549 -0.02817 0.00013
|
|
38 2S -0.00021 0.00000 -0.02817 -0.01819 -0.00060
|
|
39 3S -0.00004 0.00000 0.00013 -0.00060 0.00015
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00005 0.00000 0.00080 -0.00033 0.00016
|
|
42 4PZ -0.00002 0.00000 -0.00103 -0.00091 0.00002
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY 0.00001 0.00000 -0.00099 -0.00043 -0.00005
|
|
45 5PZ 0.00001 0.00000 -0.00131 -0.00059 -0.00007
|
|
31 32 33 34 35
|
|
31 4PX 0.00000
|
|
32 4PY 0.00000 0.00055
|
|
33 4PZ 0.00000 -0.00033 0.00021
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 -0.00001 0.00000 0.00000 0.00003
|
|
36 5PZ 0.00000 0.00002 0.00000 0.00000 -0.00002
|
|
37 3 H 1S 0.00000 -0.00080 -0.00103 0.00000 0.00099
|
|
38 2S 0.00000 0.00033 -0.00091 0.00000 0.00043
|
|
39 3S 0.00000 -0.00016 0.00002 0.00000 0.00005
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00000 -0.00021 0.00004 0.00000 0.00006
|
|
42 4PZ 0.00000 -0.00004 -0.00003 0.00000 0.00004
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY 0.00000 0.00006 -0.00004 0.00000 -0.00001
|
|
45 5PZ 0.00000 0.00008 -0.00005 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PZ 0.00002
|
|
37 3 H 1S -0.00131 0.16199
|
|
38 2S -0.00059 0.07457 0.03539
|
|
39 3S -0.00007 0.00838 0.00374 0.00051
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00008 0.00902 0.00393 0.00050 0.00000
|
|
42 4PZ -0.00005 0.00587 0.00268 0.00031 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY 0.00000 0.00011 0.00018 0.00001 0.00000
|
|
45 5PZ 0.00000 0.00011 0.00018 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 4PY 0.00055
|
|
42 4PZ 0.00033 0.00021
|
|
43 5PX 0.00000 0.00000 0.00000
|
|
44 5PY -0.00001 0.00000 0.00000 0.00003
|
|
45 5PZ -0.00002 0.00000 0.00000 0.00002 0.00002
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.15016
|
|
2 2S -0.15126 2.24545
|
|
3 3S -0.00096 -0.02446 0.38692
|
|
4 4S 0.00193 -0.05870 0.30186 0.39020
|
|
5 5S -0.00023 0.00778 -0.02108 -0.02997 0.00498
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00006 -0.00282 0.03974 0.02213 -0.00460
|
|
29 2S 0.00008 -0.00270 0.01310 -0.01542 -0.00252
|
|
30 3S 0.00006 -0.00212 0.00644 0.00965 -0.00172
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY 0.00000 -0.00032 0.00293 0.00107 -0.00006
|
|
33 4PZ 0.00000 -0.00013 0.00118 0.00062 -0.00002
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY 0.00000 -0.00004 -0.00387 -0.00478 0.00011
|
|
36 5PZ 0.00000 -0.00012 -0.00067 -0.00045 0.00002
|
|
37 3 H 1S 0.00006 -0.00282 0.03974 0.02213 -0.00460
|
|
38 2S 0.00008 -0.00270 0.01310 -0.01542 -0.00252
|
|
39 3S 0.00006 -0.00212 0.00644 0.00965 -0.00172
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00000 -0.00032 0.00293 0.00107 -0.00006
|
|
42 4PZ 0.00000 -0.00013 0.00118 0.00062 -0.00002
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY 0.00000 -0.00004 -0.00387 -0.00478 0.00011
|
|
45 5PZ 0.00000 -0.00012 -0.00067 -0.00045 0.00002
|
|
6 7 8 9 10
|
|
6 6PX 2.02504
|
|
7 6PY 0.00000 2.03034
|
|
8 6PZ 0.00000 0.00000 2.01775
|
|
9 7PX -0.02251 0.00000 0.00000 0.28127
|
|
10 7PY 0.00000 -0.02091 0.00000 0.00000 0.23469
|
|
11 7PZ 0.00000 0.00000 -0.01575 0.00000 0.00000
|
|
12 8PX -0.01052 0.00000 0.00000 0.19151 0.00000
|
|
13 8PY 0.00000 -0.00403 0.00000 0.00000 0.07542
|
|
14 8PZ 0.00000 0.00000 -0.00518 0.00000 0.00000
|
|
15 9PX -0.00009 0.00000 0.00000 0.00354 0.00000
|
|
16 9PY 0.00000 0.00013 0.00000 0.00000 -0.00162
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00000 -0.00315 -0.00103 0.00000 0.07298
|
|
29 2S 0.00000 -0.00267 -0.00134 0.00000 0.03681
|
|
30 3S 0.00000 -0.00007 0.00000 0.00000 0.00074
|
|
31 4PX -0.00003 0.00000 0.00000 0.00097 0.00000
|
|
32 4PY 0.00000 -0.00012 -0.00007 0.00000 0.00194
|
|
33 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00162
|
|
34 5PX -0.00004 0.00000 0.00000 0.00085 0.00000
|
|
35 5PY 0.00000 -0.00016 -0.00046 0.00000 0.00005
|
|
36 5PZ 0.00000 -0.00019 0.00007 0.00000 0.00039
|
|
37 3 H 1S 0.00000 -0.00315 -0.00103 0.00000 0.07298
|
|
38 2S 0.00000 -0.00267 -0.00134 0.00000 0.03681
|
|
39 3S 0.00000 -0.00007 0.00000 0.00000 0.00074
|
|
40 4PX -0.00003 0.00000 0.00000 0.00097 0.00000
|
|
41 4PY 0.00000 -0.00012 -0.00007 0.00000 0.00194
|
|
42 4PZ 0.00000 -0.00008 0.00000 0.00000 0.00162
|
|
43 5PX -0.00004 0.00000 0.00000 0.00085 0.00000
|
|
44 5PY 0.00000 -0.00016 -0.00046 0.00000 0.00005
|
|
45 5PZ 0.00000 -0.00019 0.00007 0.00000 0.00039
|
|
11 12 13 14 15
|
|
11 7PZ 0.22212
|
|
12 8PX 0.00000 0.32445
|
|
13 8PY 0.00000 0.00000 0.06019
|
|
14 8PZ 0.10123 0.00000 0.00000 0.11638
|
|
15 9PX 0.00000 0.01162 0.00000 0.00000 0.00105
|
|
16 9PY 0.00000 0.00000 -0.00253 0.00000 0.00000
|
|
17 9PZ 0.00037 0.00000 0.00000 0.00116 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.02502 0.00000 0.04278 0.01819 0.00000
|
|
29 2S 0.01730 0.00000 0.03088 0.01979 0.00000
|
|
30 3S -0.00001 0.00000 0.00112 -0.00019 0.00000
|
|
31 4PX 0.00000 0.00117 0.00000 0.00000 0.00003
|
|
32 4PY 0.00142 0.00000 -0.00007 0.00033 0.00000
|
|
33 4PZ 0.00001 0.00000 0.00034 0.00010 0.00000
|
|
34 5PX 0.00000 0.00143 0.00000 0.00000 0.00005
|
|
35 5PY 0.00209 0.00000 -0.00013 0.00143 0.00000
|
|
36 5PZ 0.00008 0.00000 0.00018 0.00003 0.00000
|
|
37 3 H 1S 0.02502 0.00000 0.04278 0.01819 0.00000
|
|
38 2S 0.01730 0.00000 0.03088 0.01979 0.00000
|
|
39 3S -0.00001 0.00000 0.00112 -0.00019 0.00000
|
|
40 4PX 0.00000 0.00117 0.00000 0.00000 0.00003
|
|
41 4PY 0.00142 0.00000 -0.00007 0.00033 0.00000
|
|
42 4PZ 0.00001 0.00000 0.00034 0.00010 0.00000
|
|
43 5PX 0.00000 0.00143 0.00000 0.00000 0.00005
|
|
44 5PY 0.00209 0.00000 -0.00013 0.00143 0.00000
|
|
45 5PZ 0.00008 0.00000 0.00018 0.00003 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.00028
|
|
17 9PZ 0.00000 0.00021
|
|
18 10D 0 0.00000 0.00000 0.00165
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00174
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.01344
|
|
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 0.00045 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00061 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00132
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S -0.00119 -0.00027 0.00050 0.00000 0.01825
|
|
29 2S -0.00134 -0.00004 0.00017 0.00000 0.00440
|
|
30 3S -0.00012 -0.00009 0.00000 0.00000 0.00003
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
32 4PY 0.00001 0.00000 -0.00006 0.00000 0.00048
|
|
33 4PZ 0.00000 0.00001 -0.00002 0.00000 -0.00009
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
35 5PY 0.00001 0.00001 -0.00013 0.00000 0.00001
|
|
36 5PZ 0.00000 -0.00001 0.00000 0.00000 -0.00008
|
|
37 3 H 1S -0.00119 -0.00027 0.00050 0.00000 0.01825
|
|
38 2S -0.00134 -0.00004 0.00017 0.00000 0.00440
|
|
39 3S -0.00012 -0.00009 0.00000 0.00000 0.00003
|
|
40 4PX 0.00000 0.00000 0.00000 -0.00009 0.00000
|
|
41 4PY 0.00001 0.00000 -0.00006 0.00000 0.00048
|
|
42 4PZ 0.00000 0.00001 -0.00002 0.00000 -0.00009
|
|
43 5PX 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
44 5PY 0.00001 0.00001 -0.00013 0.00000 0.00001
|
|
45 5PZ 0.00000 -0.00001 0.00000 0.00000 -0.00008
|
|
21 22 23 24 25
|
|
21 10D+2 0.00931
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00042
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00072
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00044
|
|
26 11D+2 0.00177 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.00919 0.00000 0.00017 0.00000 0.00251
|
|
29 2S 0.00262 0.00000 0.00014 0.00000 0.00129
|
|
30 3S 0.00001 0.00000 0.00000 0.00000 0.00002
|
|
31 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
32 4PY 0.00009 0.00000 -0.00002 0.00000 -0.00001
|
|
33 4PZ 0.00005 0.00000 -0.00001 0.00000 -0.00004
|
|
34 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
35 5PY -0.00023 0.00000 -0.00011 0.00000 -0.00001
|
|
36 5PZ -0.00002 0.00000 0.00000 0.00000 -0.00003
|
|
37 3 H 1S 0.00919 0.00000 0.00017 0.00000 0.00251
|
|
38 2S 0.00262 0.00000 0.00014 0.00000 0.00129
|
|
39 3S 0.00001 0.00000 0.00000 0.00000 0.00002
|
|
40 4PX 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
41 4PY 0.00009 0.00000 -0.00002 0.00000 -0.00001
|
|
42 4PZ 0.00005 0.00000 -0.00001 0.00000 -0.00004
|
|
43 5PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
44 5PY -0.00023 0.00000 -0.00011 0.00000 -0.00001
|
|
45 5PZ -0.00002 0.00000 0.00000 0.00000 -0.00003
|
|
26 27 28 29 30
|
|
26 11D+2 0.00151
|
|
27 11D-2 0.00000 0.00000
|
|
28 2 H 1S 0.00150 0.00000 0.34332
|
|
29 2S 0.00140 0.00000 0.11640 0.09319
|
|
30 3S -0.00002 0.00000 0.00466 0.00419 0.00113
|
|
31 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 4PY -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
33 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
34 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PY -0.00028 0.00000 0.00000 0.00000 0.00000
|
|
36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3 H 1S 0.00150 0.00000 -0.00020 -0.00251 -0.00019
|
|
38 2S 0.00140 0.00000 -0.00251 -0.00337 -0.00111
|
|
39 3S -0.00002 0.00000 -0.00019 -0.00111 0.00029
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY -0.00003 0.00000 0.00001 -0.00001 0.00001
|
|
42 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY -0.00028 0.00000 0.00012 0.00076 -0.00007
|
|
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 4PX 0.00016
|
|
32 4PY 0.00000 0.00112
|
|
33 4PZ 0.00000 0.00000 0.00047
|
|
34 5PX 0.00002 0.00000 0.00000 0.00002
|
|
35 5PY 0.00000 0.00002 0.00000 0.00000 0.00045
|
|
36 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 3 H 1S 0.00000 0.00001 0.00000 0.00000 0.00012
|
|
38 2S 0.00000 -0.00001 0.00000 0.00000 0.00076
|
|
39 3S 0.00000 0.00001 0.00000 0.00000 -0.00007
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 5PY 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 5PZ 0.00004
|
|
37 3 H 1S 0.00000 0.34332
|
|
38 2S 0.00000 0.11640 0.09319
|
|
39 3S 0.00000 0.00466 0.00419 0.00113
|
|
40 4PX 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
41 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 5PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
44 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 4PY 0.00112
|
|
42 4PZ 0.00000 0.00047
|
|
43 5PX 0.00000 0.00000 0.00002
|
|
44 5PY 0.00002 0.00000 0.00000 0.00045
|
|
45 5PZ 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 2.00007 1.00003 1.00004 -0.00001
|
|
2 2S 2.00231 1.00177 1.00054 0.00123
|
|
3 3S 0.75998 0.44547 0.31450 0.13097
|
|
4 4S 0.63097 0.41317 0.21780 0.19536
|
|
5 5S -0.05610 -0.03159 -0.02451 -0.00708
|
|
6 6PX 1.99180 0.99730 0.99450 0.00281
|
|
7 6PY 1.99267 0.99633 0.99633 0.00000
|
|
8 6PZ 1.99116 0.99663 0.99453 0.00211
|
|
9 7PX 0.45745 0.45163 0.00582 0.44582
|
|
10 7PY 0.51662 0.25831 0.25831 0.00000
|
|
11 7PZ 0.39977 0.35665 0.04313 0.31352
|
|
12 8PX 0.52226 0.52260 -0.00034 0.52295
|
|
13 8PY 0.27923 0.13962 0.13962 0.00000
|
|
14 8PZ 0.29298 0.27256 0.02042 0.25214
|
|
15 9PX 0.01627 0.01625 0.00002 0.01623
|
|
16 9PY -0.00898 -0.00449 -0.00449 0.00000
|
|
17 9PZ 0.00098 0.00217 -0.00119 0.00336
|
|
18 10D 0 0.00303 0.00267 0.00037 0.00230
|
|
19 10D+1 0.00210 0.00210 0.00000 0.00210
|
|
20 10D-1 0.06075 0.03038 0.03038 0.00000
|
|
21 10D+2 0.03449 0.02566 0.00884 0.01682
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00121 0.00110 0.00011 0.00099
|
|
24 11D+1 0.00118 0.00118 0.00000 0.00118
|
|
25 11D-1 0.00923 0.00462 0.00462 0.00000
|
|
26 11D+2 0.00841 0.00799 0.00043 0.00756
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 2 H 1S 0.70155 0.36626 0.33530 0.03096
|
|
29 2S 0.30950 0.15958 0.14992 0.00965
|
|
30 3S 0.02265 0.01196 0.01069 0.00127
|
|
31 4PX 0.00220 0.00220 0.00000 0.00220
|
|
32 4PY 0.00868 0.00438 0.00431 0.00007
|
|
33 4PZ 0.00399 0.00230 0.00169 0.00061
|
|
34 5PX 0.00227 0.00227 0.00000 0.00226
|
|
35 5PY -0.00502 -0.00345 -0.00157 -0.00188
|
|
36 5PZ -0.00076 -0.00054 -0.00022 -0.00032
|
|
37 3 H 1S 0.70155 0.36626 0.33530 0.03096
|
|
38 2S 0.30950 0.15958 0.14992 0.00965
|
|
39 3S 0.02265 0.01196 0.01069 0.00127
|
|
40 4PX 0.00220 0.00220 0.00000 0.00220
|
|
41 4PY 0.00868 0.00438 0.00431 0.00007
|
|
42 4PZ 0.00399 0.00230 0.00169 0.00061
|
|
43 5PX 0.00227 0.00227 0.00000 0.00226
|
|
44 5PY -0.00502 -0.00345 -0.00157 -0.00188
|
|
45 5PZ -0.00076 -0.00054 -0.00022 -0.00032
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 Si 13.182504 0.363675 0.363675
|
|
2 H 0.363675 0.690470 -0.009072
|
|
3 H 0.363675 -0.009072 0.690470
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 Si 1.976786 -0.033219 -0.033219
|
|
2 H -0.033219 0.068049 0.009996
|
|
3 H -0.033219 0.009996 0.068049
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Si 0.090146 1.910348
|
|
2 H -0.045073 0.044826
|
|
3 H -0.045073 0.044826
|
|
Sum of Mulliken charges = 0.00000 2.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 Si 0.000000 2.000000
|
|
Electronic spatial extent (au): <R**2>= 50.4256
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0590 Tot= 0.0590
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.7998 YY= -15.3057 ZZ= -15.1852
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -1.0363 YY= 0.4579 ZZ= 0.5784
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9396 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.9403 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.5588 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -34.7385 YYYY= -43.9932 ZZZZ= -33.0210 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -13.5378 XXZZ= -11.4588 YYZZ= -12.3728
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.017445816410D+01 E-N=-7.118954492961D+02 KE= 2.899745688172D+02
|
|
Symmetry A1 KE= 2.385843768855D+02
|
|
Symmetry A2 KE= 4.620652211321D-34
|
|
Symmetry B1 KE= 2.533894189205D+01
|
|
Symmetry B2 KE= 2.605125003969D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -68.805517 92.241590
|
|
2 (A1)--O -6.154809 13.246504
|
|
3 (B2)--O -4.265938 12.196077
|
|
4 (A1)--O -4.262735 12.195444
|
|
5 (B1)--O -4.254763 12.202547
|
|
6 (A1)--O -0.729133 1.049063
|
|
7 (B2)--O -0.514755 0.829548
|
|
8 (A1)--O -0.390078 1.119175
|
|
9 (B1)--O -0.303734 0.933848
|
|
10 (A1)--V 0.041215 0.114197
|
|
11 (B2)--V 0.059715 0.081707
|
|
12 (A1)--V 0.066411 0.103488
|
|
13 (B1)--V 0.076102 0.142078
|
|
14 (B2)--V 0.088696 0.142273
|
|
15 (A1)--V 0.125901 0.258279
|
|
16 (A1)--V 0.166925 0.624514
|
|
17 (B2)--V 0.180483 0.478911
|
|
18 (A2)--V 0.195557 0.299319
|
|
19 (A1)--V 0.196443 0.299709
|
|
20 (B1)--V 0.196628 0.300008
|
|
21 (A1)--V 0.336805 0.562190
|
|
22 (B2)--V 0.358014 0.577715
|
|
23 (A1)--V 0.364697 0.635996
|
|
24 (B2)--V 0.383140 0.652316
|
|
25 (B2)--V 0.438118 0.511762
|
|
26 (A2)--V 0.453682 0.541488
|
|
27 (B1)--V 0.463500 0.538673
|
|
28 (A1)--V 0.510311 0.785292
|
|
29 (B1)--V 0.521181 1.800984
|
|
30 (A1)--V 0.578786 1.488917
|
|
31 (B2)--V 0.644530 1.390018
|
|
32 (B1)--V 0.672828 1.107683
|
|
33 (A1)--V 0.687935 1.615416
|
|
34 (A2)--V 0.691084 1.104422
|
|
35 (A1)--V 0.725390 1.153279
|
|
36 (A1)--V 0.927851 1.829313
|
|
37 (B2)--V 0.956931 2.075702
|
|
38 (A1)--V 1.156632 1.872339
|
|
39 (B2)--V 1.268395 2.049573
|
|
40 (B2)--V 1.847702 2.215246
|
|
41 (B1)--V 1.889269 2.264098
|
|
42 (A2)--V 1.941600 2.295341
|
|
43 (A1)--V 2.015504 2.412698
|
|
44 (A1)--V 2.117907 2.891664
|
|
45 (B2)--V 2.292856 3.250912
|
|
Total kinetic energy from orbitals= 2.920275914601D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Si(29) 1.04144 -462.77771 -165.13059 -154.36603
|
|
2 H(1) 0.01797 40.16139 14.33058 13.39640
|
|
3 H(1) 0.01797 40.16139 14.33058 13.39640
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 1.052465 -1.376901 0.324437
|
|
2 Atom -0.006788 0.012137 -0.005349
|
|
3 Atom -0.006788 0.012137 -0.005349
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 -0.027665
|
|
3 Atom 0.000000 0.000000 0.027665
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -1.3769 146.067 52.120 48.723 0.0000 1.0000 0.0000
|
|
1 Si(29) Bbb 0.3244 -34.418 -12.281 -11.480 0.0000 0.0000 1.0000
|
|
Bcc 1.0525 -111.650 -39.839 -37.242 1.0000 0.0000 0.0000
|
|
|
|
Baa -0.0256 -13.669 -4.878 -4.560 0.0000 0.5910 0.8066
|
|
2 H(1) Bbb -0.0068 -3.622 -1.292 -1.208 1.0000 0.0000 0.0000
|
|
Bcc 0.0324 17.291 6.170 5.768 0.0000 0.8066 -0.5910
|
|
|
|
Baa -0.0256 -13.669 -4.878 -4.560 0.0000 -0.5910 0.8066
|
|
3 H(1) Bbb -0.0068 -3.622 -1.292 -1.208 1.0000 0.0000 0.0000
|
|
Bcc 0.0324 17.291 6.170 5.768 0.0000 0.8066 0.5910
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Fri Apr 5 17:19:38 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\H2Si1(3)\LOOS\05-Ap
|
|
r-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gf
|
|
print\\G2\\0,3\Si\X,1,1.\H,1,1.48656291,2,59.20730743\H,1,1.48656291,2
|
|
,59.20730743,3,180.,0\\Version=ES64L-G09RevD.01\State=3-B1\HF=-290.010
|
|
5883\MP2=-290.0954802\MP3=-290.1130922\PUHF=-290.0105883\PMP2-0=-290.0
|
|
954802\MP4SDQ=-290.1169372\CCSD=-290.1182022\CCSD(T)=-290.1206731\RMSD
|
|
=5.979e-09\PG=C02V [C2(Si1),SGV(H2)]\\@
|
|
|
|
|
|
Everything starts as somebody's daydream.
|
|
-- Larry Niven
|
|
Job cpu time: 0 days 0 hours 0 minutes 20.1 seconds.
|
|
File lengths (MBytes): RWF= 58 Int= 0 D2E= 0 Chk= 1 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 17:19:38 2019.
|