3054 lines
192 KiB
Plaintext
3054 lines
192 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/41552/Gau-193728.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193729.
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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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27-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVTZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Wed Mar 27 06:29:51 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 Wed Mar 27 06:29:51 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 Wed Mar 27 06:29:52 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 12 primitive shells out of 76 were deleted.
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AO basis set (Overlap normalization):
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Atom Si1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.179765175726
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0.2549000000D+06 0.6238088535D-04
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0.3819000000D+05 0.4845466693D-03
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0.8690000000D+04 0.2539893209D-02
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0.2462000000D+04 0.1056456546D-01
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0.8048000000D+03 0.3680078696D-01
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0.2913000000D+03 0.1072426597D+00
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0.1136000000D+03 0.2473382989D+00
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0.4675000000D+02 0.3897534068D+00
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0.1982000000D+02 0.3006716394D+00
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0.7708000000D+01 0.5650090631D-01
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0.1402000000D+01 0.6226991515D-02
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Atom Si1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 0.179765175726
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0.2462000000D+04 -0.1752058729D-04
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0.8048000000D+03 -0.2181197954D-03
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0.2913000000D+03 -0.1903662287D-02
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0.1136000000D+03 -0.1154945923D-01
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0.4675000000D+02 -0.4976382836D-01
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0.1982000000D+02 -0.9938072155D-01
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0.7708000000D+01 0.9431175782D-01
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0.3340000000D+01 0.5435385708D+00
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0.1402000000D+01 0.4759770115D+00
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Atom Si1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.179765175726
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0.2462000000D+04 -0.1686141182D-05
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0.8048000000D+03 0.4746598974D-05
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0.1136000000D+03 0.2340735485D-03
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0.4675000000D+02 0.9113181297D-03
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0.1982000000D+02 0.4034121524D-02
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0.7708000000D+01 -0.5457607873D-02
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0.3340000000D+01 -0.7221273589D-01
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0.1402000000D+01 -0.3182587179D+00
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0.2070000000D+00 0.1142213504D+01
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Atom Si1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.179765175726
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0.4387000000D+00 0.1000000000D+01
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Atom Si1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.179765175726
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0.7944000000D-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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0.4815000000D+03 0.2085549471D-02
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0.1139000000D+03 0.1667619837D-01
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0.3623000000D+02 0.7753893526D-01
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0.1334000000D+02 0.2313987378D+00
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0.5252000000D+01 0.4239367733D+00
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0.2120000000D+01 0.4277947460D+00
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Atom Si1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 0.179765175726
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0.1139000000D+03 -0.2184944274D-03
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0.3623000000D+02 -0.4051387665D-03
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0.1334000000D+02 -0.7285939736D-02
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0.5252000000D+01 -0.5757615037D-02
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0.2120000000D+01 -0.5337060557D-01
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0.2528000000D+00 0.1015139649D+01
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Atom Si1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.179765175726
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0.8561000000D+00 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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0.7889000000D-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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0.1590000000D+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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0.4810000000D+00 0.1000000000D+01
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Atom Si1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.179765175726
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0.3360000000D+00 0.1000000000D+01
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Atom H2 Shell 13 S 3 bf 35 - 35 0.000000000000 2.413170811704 -1.258356230081
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H2 Shell 14 S 1 bf 36 - 36 0.000000000000 2.413170811704 -1.258356230081
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0.3258000000D+00 0.1000000000D+01
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Atom H2 Shell 15 S 1 bf 37 - 37 0.000000000000 2.413170811704 -1.258356230081
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0.1027000000D+00 0.1000000000D+01
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Atom H2 Shell 16 P 1 bf 38 - 40 0.000000000000 2.413170811704 -1.258356230081
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0.1407000000D+01 0.1000000000D+01
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Atom H2 Shell 17 P 1 bf 41 - 43 0.000000000000 2.413170811704 -1.258356230081
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0.3880000000D+00 0.1000000000D+01
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Atom H2 Shell 18 D 1 bf 44 - 48 0.000000000000 2.413170811704 -1.258356230081
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 19 S 3 bf 49 - 49 0.000000000000 -2.413170811704 -1.258356230081
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 20 S 1 bf 50 - 50 0.000000000000 -2.413170811704 -1.258356230081
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 21 S 1 bf 51 - 51 0.000000000000 -2.413170811704 -1.258356230081
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 22 P 1 bf 52 - 54 0.000000000000 -2.413170811704 -1.258356230081
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 23 P 1 bf 55 - 57 0.000000000000 -2.413170811704 -1.258356230081
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 24 D 1 bf 58 - 62 0.000000000000 -2.413170811704 -1.258356230081
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0.1057000000D+01 0.1000000000D+01
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There are 29 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 7 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 13 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 20 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 25 symmetry adapted basis functions of A1 symmetry.
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There are 7 symmetry adapted basis functions of A2 symmetry.
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There are 12 symmetry adapted basis functions of B1 symmetry.
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There are 18 symmetry adapted basis functions of B2 symmetry.
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62 basis functions, 129 primitive gaussians, 69 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 Wed Mar 27 06:29:52 2019, MaxMem= 33554432 cpu: 0.0
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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= 62 RedAO= T EigKep= 6.62D-03 NBF= 25 7 12 18
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NBsUse= 62 1.00D-06 EigRej= -1.00D+00 NBFU= 25 7 12 18
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Leave Link 302 at Wed Mar 27 06:29:52 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 Wed Mar 27 06:29:52 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -289.683357587544
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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) (A2) (A1) (B1) (A1) (B1) (B2)
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(A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A2) (A1)
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(B1) (A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2)
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(B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1)
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(B1) (A1) (B1) (A2) (B2) (B2) (A1) (B1) (A2) (B2)
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(A1) (B2) (A1)
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The electronic state of the initial guess is 3-B1.
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Leave Link 401 at Wed Mar 27 06:29:52 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=3934994.
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IVT= 33899 IEndB= 33899 NGot= 33554432 MDV= 32531036
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LenX= 32531036 LenY= 32525834
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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= 1953 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= -289.990295939457
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DIIS: error= 5.51D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -289.990295939457 IErMin= 1 ErrMin= 5.51D-02
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ErrMax= 5.51D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-02 BMatP= 7.43D-02
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IDIUse=3 WtCom= 4.49D-01 WtEn= 5.51D-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= 0.241 Goal= None Shift= 0.000
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GapD= 0.241 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=3.36D-03 MaxDP=6.69D-02 OVMax= 8.95D-02
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Cycle 2 Pass 1 IDiag 1:
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E= -290.003572991784 Delta-E= -0.013277052327 Rises=F Damp=T
|
|
DIIS: error= 2.67D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -290.003572991784 IErMin= 2 ErrMin= 2.67D-02
|
|
ErrMax= 2.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.43D-02
|
|
IDIUse=3 WtCom= 7.33D-01 WtEn= 2.67D-01
|
|
Coeff-Com: -0.883D+00 0.188D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.647D+00 0.165D+01
|
|
Gap= 0.214 Goal= None Shift= 0.000
|
|
RMSDP=1.53D-03 MaxDP=3.38D-02 DE=-1.33D-02 OVMax= 4.16D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -290.019399257646 Delta-E= -0.015826265862 Rises=F Damp=F
|
|
DIIS: error= 7.47D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -290.019399257646 IErMin= 3 ErrMin= 7.47D-03
|
|
ErrMax= 7.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-04 BMatP= 1.73D-02
|
|
IDIUse=3 WtCom= 9.25D-01 WtEn= 7.47D-02
|
|
Coeff-Com: -0.430D+00 0.861D+00 0.570D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.398D+00 0.796D+00 0.602D+00
|
|
Gap= 0.217 Goal= None Shift= 0.000
|
|
RMSDP=6.99D-04 MaxDP=1.81D-02 DE=-1.58D-02 OVMax= 2.52D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -290.021007052579 Delta-E= -0.001607794933 Rises=F Damp=F
|
|
DIIS: error= 3.67D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -290.021007052579 IErMin= 4 ErrMin= 3.67D-03
|
|
ErrMax= 3.67D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-04 BMatP= 9.44D-04
|
|
IDIUse=3 WtCom= 9.63D-01 WtEn= 3.67D-02
|
|
Coeff-Com: -0.744D-01 0.141D+00-0.570D+00 0.150D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.717D-01 0.136D+00-0.549D+00 0.148D+01
|
|
Gap= 0.217 Goal= None Shift= 0.000
|
|
RMSDP=3.84D-04 MaxDP=8.26D-03 DE=-1.61D-03 OVMax= 1.89D-02
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -290.021577798960 Delta-E= -0.000570746381 Rises=F Damp=F
|
|
DIIS: error= 1.33D-03 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -290.021577798960 IErMin= 5 ErrMin= 1.33D-03
|
|
ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-05 BMatP= 2.04D-04
|
|
IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02
|
|
Coeff-Com: -0.177D-02 0.678D-02-0.561D-01-0.281D+00 0.133D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.175D-02 0.669D-02-0.553D-01-0.277D+00 0.133D+01
|
|
Gap= 0.217 Goal= None Shift= 0.000
|
|
RMSDP=1.89D-04 MaxDP=5.15D-03 DE=-5.71D-04 OVMax= 8.86D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -290.021644414947 Delta-E= -0.000066615988 Rises=F Damp=F
|
|
DIIS: error= 1.67D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -290.021644414947 IErMin= 6 ErrMin= 1.67D-04
|
|
ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.01D-07 BMatP= 2.06D-05
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03
|
|
Coeff-Com: 0.353D-02-0.694D-02 0.101D-01 0.148D-01-0.229D+00 0.121D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.353D-02-0.693D-02 0.101D-01 0.147D-01-0.228D+00 0.121D+01
|
|
Gap= 0.217 Goal= None Shift= 0.000
|
|
RMSDP=2.20D-05 MaxDP=5.41D-04 DE=-6.66D-05 OVMax= 1.39D-03
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -290.021645402822 Delta-E= -0.000000987875 Rises=F Damp=F
|
|
DIIS: error= 2.74D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -290.021645402822 IErMin= 7 ErrMin= 2.74D-05
|
|
ErrMax= 2.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 3.01D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.340D-03 0.389D-03 0.473D-02 0.160D-01-0.652D-01 0.607D-01
|
|
Coeff-Com: 0.984D+00
|
|
Coeff: -0.340D-03 0.389D-03 0.473D-02 0.160D-01-0.652D-01 0.607D-01
|
|
Coeff: 0.984D+00
|
|
Gap= 0.217 Goal= None Shift= 0.000
|
|
RMSDP=5.50D-06 MaxDP=1.81D-04 DE=-9.88D-07 OVMax= 2.25D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -290.021645439479 Delta-E= -0.000000036657 Rises=F Damp=F
|
|
DIIS: error= 4.52D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -290.021645439479 IErMin= 8 ErrMin= 4.52D-06
|
|
ErrMax= 4.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-10 BMatP= 1.99D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.729D-04-0.101D-03-0.737D-03-0.314D-02 0.159D-01-0.575D-01
|
|
Coeff-Com: -0.778D-01 0.112D+01
|
|
Coeff: 0.729D-04-0.101D-03-0.737D-03-0.314D-02 0.159D-01-0.575D-01
|
|
Coeff: -0.778D-01 0.112D+01
|
|
Gap= 0.217 Goal= None Shift= 0.000
|
|
RMSDP=1.49D-06 MaxDP=4.78D-05 DE=-3.67D-08 OVMax= 4.40D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -290.021645440682 Delta-E= -0.000000001204 Rises=F Damp=F
|
|
DIIS: error= 1.05D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -290.021645440682 IErMin= 9 ErrMin= 1.05D-06
|
|
ErrMax= 1.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-11 BMatP= 4.88D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.283D-04-0.544D-04 0.309D-04-0.188D-03 0.354D-03 0.258D-02
|
|
Coeff-Com: -0.204D-01-0.792D-01 0.110D+01
|
|
Coeff: 0.283D-04-0.544D-04 0.309D-04-0.188D-03 0.354D-03 0.258D-02
|
|
Coeff: -0.204D-01-0.792D-01 0.110D+01
|
|
Gap= 0.217 Goal= None Shift= 0.000
|
|
RMSDP=2.97D-07 MaxDP=1.03D-05 DE=-1.20D-09 OVMax= 7.00D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -290.021645440724 Delta-E= -0.000000000042 Rises=F Damp=F
|
|
DIIS: error= 2.42D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -290.021645440724 IErMin=10 ErrMin= 2.42D-07
|
|
ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-12 BMatP= 1.94D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.102D-05-0.356D-05 0.496D-04 0.537D-04-0.364D-03 0.204D-02
|
|
Coeff-Com: -0.677D-03-0.417D-01 0.939D-01 0.947D+00
|
|
Coeff: 0.102D-05-0.356D-05 0.496D-04 0.537D-04-0.364D-03 0.204D-02
|
|
Coeff: -0.677D-03-0.417D-01 0.939D-01 0.947D+00
|
|
Gap= 0.217 Goal= None Shift= 0.000
|
|
RMSDP=1.25D-07 MaxDP=4.44D-06 DE=-4.17D-11 OVMax= 2.17D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -290.021645440728 Delta-E= -0.000000000004 Rises=F Damp=F
|
|
DIIS: error= 3.60D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -290.021645440728 IErMin=11 ErrMin= 3.60D-08
|
|
ErrMax= 3.60D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-14 BMatP= 1.57D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.130D-05-0.214D-05-0.100D-04-0.139D-04 0.819D-04-0.264D-03
|
|
Coeff-Com: 0.288D-03 0.876D-02-0.650D-01-0.801D-01 0.114D+01
|
|
Coeff: 0.130D-05-0.214D-05-0.100D-04-0.139D-04 0.819D-04-0.264D-03
|
|
Coeff: 0.288D-03 0.876D-02-0.650D-01-0.801D-01 0.114D+01
|
|
Gap= 0.217 Goal= None Shift= 0.000
|
|
RMSDP=1.32D-08 MaxDP=4.46D-07 DE=-4.21D-12 OVMax= 2.17D-07
|
|
|
|
Cycle 12 Pass 1 IDiag 1:
|
|
E= -290.021645440728 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 6.85D-09 at cycle 12 NSaved= 12.
|
|
NSaved=12 IEnMin=11 EnMin= -290.021645440728 IErMin=12 ErrMin= 6.85D-09
|
|
ErrMax= 6.85D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-15 BMatP= 3.92D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.662D-07-0.172D-06 0.412D-06 0.812D-06-0.149D-05-0.292D-04
|
|
Coeff-Com: -0.235D-04 0.759D-03 0.746D-03-0.158D-01-0.659D-01 0.108D+01
|
|
Coeff: 0.662D-07-0.172D-06 0.412D-06 0.812D-06-0.149D-05-0.292D-04
|
|
Coeff: -0.235D-04 0.759D-03 0.746D-03-0.158D-01-0.659D-01 0.108D+01
|
|
Gap= 0.217 Goal= None Shift= 0.000
|
|
RMSDP=1.42D-09 MaxDP=2.31D-08 DE= 1.14D-13 OVMax= 5.54D-08
|
|
|
|
SCF Done: E(ROHF) = -290.021645441 A.U. after 12 cycles
|
|
NFock= 12 Conv=0.14D-08 -V/T= 2.0000
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 2.900087240737D+02 PE=-7.119976687516D+02 EE= 1.217928410731D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 2.0000, after 2.0000
|
|
Leave Link 502 at Wed Mar 27 06:29:53 2019, MaxMem= 33554432 cpu: 0.5
|
|
(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= 7.89D-02 ExpMax= 2.55D+05 ExpMxC= 2.46D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 3.20D-04
|
|
Largest core mixing into a valence orbital is 8.48D-05
|
|
Largest valence mixing into a core orbital is 3.41D-04
|
|
Largest core mixing into a valence orbital is 7.83D-05
|
|
Range of M.O.s used for correlation: 6 62
|
|
NBasis= 62 NAE= 9 NBE= 7 NFC= 5 NFV= 0
|
|
NROrb= 57 NOA= 4 NOB= 2 NVA= 53 NVB= 55
|
|
Singles contribution to E2= -0.1208361298D-02
|
|
Leave Link 801 at Wed Mar 27 06:29:54 2019, MaxMem= 33554432 cpu: 0.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 33242259
|
|
LASXX= 88542 LTotXX= 88542 LenRXX= 183223
|
|
LTotAB= 94681 MaxLAS= 395352 LenRXY= 0
|
|
NonZer= 271765 LenScr= 786432 LnRSAI= 395352
|
|
LnScr1= 1179648 LExtra= 0 Total= 2544655
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 2 LenV= 33242259
|
|
LASXX= 46128 LTotXX= 46128 LenRXX= 88695
|
|
LTotAB= 42567 MaxLAS= 197676 LenRXY= 0
|
|
NonZer= 134823 LenScr= 720896 LnRSAI= 197676
|
|
LnScr1= 720896 LExtra= 0 Total= 1728163
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 2.
|
|
(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 = 0.8190045829D-02 E2= -0.1415484674D-01
|
|
alpha-beta T2 = 0.3257637487D-01 E2= -0.7527610449D-01
|
|
beta-beta T2 = 0.5728809503D-03 E2= -0.1162186773D-02
|
|
ANorm= 0.1021008332D+01
|
|
E2 = -0.9180149931D-01 EUMP2 = -0.29011344694004D+03
|
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
|
E(PUHF)= -0.29002164544D+03 E(PMP2)= -0.29011344694D+03
|
|
Leave Link 804 at Wed Mar 27 06:29:55 2019, MaxMem= 33554432 cpu: 1.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 5 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=3855107.
|
|
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= 1953 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= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
MP4(R+Q)= 0.19472036D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 2.0905104D-02 conv= 1.00D-05.
|
|
RLE energy= -0.0898117051
|
|
E3= -0.17458950D-01 EROMP3= -0.29013090589D+03
|
|
E4(SDQ)= -0.34727432D-02 ROMP4(SDQ)= -0.29013437863D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.89766923E-01 E(Corr)= -290.11141236
|
|
NORM(A)= 0.10199272D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.7671287D-01 conv= 1.00D-05.
|
|
RLE energy= -0.0920358729
|
|
DE(Corr)= -0.10686891 E(CORR)= -290.12851435 Delta=-1.71D-02
|
|
NORM(A)= 0.10211058D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.6097378D-01 conv= 1.00D-05.
|
|
RLE energy= -0.1027660194
|
|
DE(Corr)= -0.10746037 E(CORR)= -290.12910581 Delta=-5.91D-04
|
|
NORM(A)= 0.10280354D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 8.2850576D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1153674483
|
|
DE(Corr)= -0.11055850 E(CORR)= -290.13220394 Delta=-3.10D-03
|
|
NORM(A)= 0.10392520D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.2186514D-02 conv= 1.00D-05.
|
|
RLE energy= -0.1144744206
|
|
DE(Corr)= -0.11431518 E(CORR)= -290.13596063 Delta=-3.76D-03
|
|
NORM(A)= 0.10385925D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 4.4847950D-03 conv= 1.00D-05.
|
|
RLE energy= -0.1139277585
|
|
DE(Corr)= -0.11408074 E(CORR)= -290.13572618 Delta= 2.34D-04
|
|
NORM(A)= 0.10381246D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 5.7230676D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1139430319
|
|
DE(Corr)= -0.11393287 E(CORR)= -290.13557832 Delta= 1.48D-04
|
|
NORM(A)= 0.10381473D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.9376938D-04 conv= 1.00D-05.
|
|
RLE energy= -0.1139358077
|
|
DE(Corr)= -0.11393786 E(CORR)= -290.13558330 Delta=-4.98D-06
|
|
NORM(A)= 0.10381381D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 6.1512679D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1139359661
|
|
DE(Corr)= -0.11393581 E(CORR)= -290.13558125 Delta= 2.04D-06
|
|
NORM(A)= 0.10381384D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 1.6632650D-05 conv= 1.00D-05.
|
|
RLE energy= -0.1139360469
|
|
DE(Corr)= -0.11393602 E(CORR)= -290.13558146 Delta=-2.02D-07
|
|
NORM(A)= 0.10381386D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
|
NAB= 8 NAA= 6 NBB= 1.
|
|
Norm of the A-vectors is 6.2511851D-06 conv= 1.00D-05.
|
|
RLE energy= -0.1139360724
|
|
DE(Corr)= -0.11393605 E(CORR)= -290.13558149 Delta=-3.58D-08
|
|
NORM(A)= 0.10381387D+01
|
|
CI/CC converged in 11 iterations to DelEn=-3.58D-08 Conv= 1.00D-07 ErrA1= 6.25D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.87D-02
|
|
Time for triples= 22.25 seconds.
|
|
T4(CCSD)= -0.32580599D-02
|
|
T5(CCSD)= 0.77479281D-04
|
|
CCSD(T)= -0.29013876207D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Wed Mar 27 06:32:01 2019, MaxMem= 33554432 cpu: 25.8
|
|
(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) (B2) (A2) (A1) (B1) (A1) (B1) (B2)
|
|
(A1) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (A1)
|
|
(B1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1)
|
|
(B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (A1)
|
|
(B1) (A1) (B1) (A2) (B2) (B2) (B1) (A1) (A2) (B2)
|
|
(A1) (B2) (A1)
|
|
The electronic state is 3-B1.
|
|
Alpha occ. eigenvalues -- -68.80075 -6.15034 -4.26167 -4.25807 -4.25024
|
|
Alpha occ. eigenvalues -- -0.72731 -0.51493 -0.39047 -0.30416
|
|
Alpha virt. eigenvalues -- 0.13713 0.14567 0.25077 0.29624 0.30948
|
|
Alpha virt. eigenvalues -- 0.31091 0.31375 0.33941 0.35900 0.43421
|
|
Alpha virt. eigenvalues -- 0.44349 0.59375 0.72667 0.86310 0.93928
|
|
Alpha virt. eigenvalues -- 0.94933 1.08512 1.13833 1.14770 1.16221
|
|
Alpha virt. eigenvalues -- 1.16365 1.17006 1.18679 1.28053 1.33472
|
|
Alpha virt. eigenvalues -- 1.41588 1.45288 1.49832 1.61653 1.66234
|
|
Alpha virt. eigenvalues -- 1.76885 2.38133 2.46963 2.60510 2.72977
|
|
Alpha virt. eigenvalues -- 3.18475 3.41546 3.48343 3.53291 3.60202
|
|
Alpha virt. eigenvalues -- 3.60851 3.78158 3.82197 3.84654 3.92631
|
|
Alpha virt. eigenvalues -- 4.17089 4.21007 4.22257 4.24588 4.34497
|
|
Alpha virt. eigenvalues -- 4.38344 4.94603 4.97214
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -68.80075 -6.15034 -4.26167 -4.25807 -4.25024
|
|
1 1 Si 1S 1.00207 -0.26723 0.00000 0.00022 0.00000
|
|
2 2S -0.00726 1.00378 0.00000 -0.00099 0.00000
|
|
3 3S 0.00058 -0.01232 0.00000 0.00001 0.00000
|
|
4 4S -0.00112 0.05052 0.00000 0.00036 0.00000
|
|
5 5S -0.00026 0.00326 0.00000 0.00063 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.92107
|
|
7 6PY 0.00000 0.00000 0.92107 0.00000 0.00000
|
|
8 6PZ 0.00001 0.00072 0.00000 0.92066 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00279
|
|
10 7PY 0.00000 0.00000 0.00170 0.00000 0.00000
|
|
11 7PZ 0.00003 0.00045 0.00000 0.00258 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.13256
|
|
13 8PY 0.00000 0.00000 0.13223 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00037 0.00000 0.13309 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
16 9PY 0.00000 0.00000 -0.00043 0.00000 0.00000
|
|
17 9PZ 0.00003 -0.00023 0.00000 -0.00011 0.00000
|
|
18 10D 0 0.00000 -0.00001 0.00000 -0.00006 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
20 10D-1 0.00000 0.00000 0.00052 0.00000 0.00000
|
|
21 10D+2 0.00001 0.00024 0.00000 -0.00021 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00001 0.00018 0.00000 0.00039 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00032
|
|
25 11D-1 0.00000 0.00000 0.00079 0.00000 0.00000
|
|
26 11D+2 0.00002 0.00045 0.00000 -0.00013 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.00001 -0.00014 0.00000 0.00011 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
30 12F-1 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
31 12F+2 -0.00001 -0.00021 0.00000 0.00016 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
34 12F-3 0.00000 0.00000 0.00026 0.00000 0.00000
|
|
35 2 H 1S -0.00001 0.00012 0.00084 -0.00056 0.00000
|
|
36 2S 0.00000 0.00148 0.00194 -0.00092 0.00000
|
|
37 3S 0.00006 -0.00054 0.00036 -0.00023 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
39 4PY -0.00001 -0.00005 -0.00025 0.00021 0.00000
|
|
40 4PZ 0.00000 0.00002 0.00021 -0.00004 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
42 5PY -0.00002 -0.00045 -0.00082 0.00044 0.00000
|
|
43 5PZ 0.00001 0.00033 0.00054 -0.00009 0.00000
|
|
44 6D 0 0.00000 -0.00001 0.00000 0.00008 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
46 6D-1 -0.00002 -0.00014 -0.00011 -0.00002 0.00000
|
|
47 6D+2 -0.00001 -0.00009 -0.00007 0.00006 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
49 3 H 1S -0.00001 0.00012 -0.00084 -0.00056 0.00000
|
|
50 2S 0.00000 0.00148 -0.00194 -0.00092 0.00000
|
|
51 3S 0.00006 -0.00054 -0.00036 -0.00023 0.00000
|
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
53 4PY 0.00001 0.00005 -0.00025 -0.00021 0.00000
|
|
54 4PZ 0.00000 0.00002 -0.00021 -0.00004 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00021
|
|
56 5PY 0.00002 0.00045 -0.00082 -0.00044 0.00000
|
|
57 5PZ 0.00001 0.00033 -0.00054 -0.00009 0.00000
|
|
58 6D 0 0.00000 -0.00001 0.00000 0.00008 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
60 6D-1 0.00002 0.00014 -0.00011 0.00002 0.00000
|
|
61 6D+2 -0.00001 -0.00009 0.00007 0.00006 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
6 7 8 9 10
|
|
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
|
|
Eigenvalues -- -0.72731 -0.51493 -0.39047 -0.30416 0.13713
|
|
1 1 Si 1S 0.05220 0.00000 0.03648 0.00000 0.02712
|
|
2 2S -0.20436 0.00000 -0.13901 0.00000 -0.10085
|
|
3 3S 0.43298 0.00000 0.33922 0.00000 0.27122
|
|
4 4S 0.05413 0.00000 0.04823 0.00000 0.00158
|
|
5 5S 0.15386 0.00000 0.36312 0.00000 2.04382
|
|
6 6PX 0.00000 0.00000 0.00000 -0.19200 0.00000
|
|
7 6PY 0.00000 -0.14789 0.00000 0.00000 0.00000
|
|
8 6PZ 0.05838 0.00000 -0.15920 0.00000 0.06200
|
|
9 7PX 0.00000 0.00000 0.00000 0.54295 0.00000
|
|
10 7PY 0.00000 0.35004 0.00000 0.00000 0.00000
|
|
11 7PZ -0.12803 0.00000 0.45538 0.00000 -0.12507
|
|
12 8PX 0.00000 0.00000 0.00000 0.05997 0.00000
|
|
13 8PY 0.00000 0.03923 0.00000 0.00000 0.00000
|
|
14 8PZ -0.01467 0.00000 0.04703 0.00000 -0.02597
|
|
15 9PX 0.00000 0.00000 0.00000 0.51128 0.00000
|
|
16 9PY 0.00000 0.12553 0.00000 0.00000 0.00000
|
|
17 9PZ -0.04949 0.00000 0.27979 0.00000 -1.29059
|
|
18 10D 0 -0.00871 0.00000 0.03474 0.00000 0.00277
|
|
19 10D+1 0.00000 0.00000 0.00000 0.04894 0.00000
|
|
20 10D-1 0.00000 -0.05711 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.02717 0.00000 0.07790 0.00000 0.00648
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00747 0.00000 0.02305 0.00000 0.00999
|
|
24 11D+1 0.00000 0.00000 0.00000 0.02312 0.00000
|
|
25 11D-1 0.00000 -0.06567 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.03725 0.00000 0.05161 0.00000 0.07092
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00972 0.00000 -0.00504 0.00000 0.00308
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00200 0.00000
|
|
30 12F-1 0.00000 0.00594 0.00000 0.00000 0.00000
|
|
31 12F+2 0.01657 0.00000 -0.00281 0.00000 0.01220
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00936 0.00000
|
|
34 12F-3 0.00000 -0.01418 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.10729 0.13590 -0.06055 0.00000 -0.06738
|
|
36 2S 0.17182 0.22408 -0.10044 0.00000 -0.06973
|
|
37 3S 0.07484 0.13271 -0.11456 0.00000 -1.55852
|
|
38 4PX 0.00000 0.00000 0.00000 0.00409 0.00000
|
|
39 4PY -0.00613 -0.00561 0.00132 0.00000 -0.01370
|
|
40 4PZ 0.00339 0.00388 0.00097 0.00000 0.00240
|
|
41 5PX 0.00000 0.00000 0.00000 0.01565 0.00000
|
|
42 5PY -0.01023 -0.00338 0.00111 0.00000 0.04031
|
|
43 5PZ 0.00331 0.00543 0.01066 0.00000 -0.03728
|
|
44 6D 0 -0.00049 0.00031 0.00081 0.00000 -0.00078
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00098 0.00000
|
|
46 6D-1 -0.00139 -0.00185 -0.00082 0.00000 0.00112
|
|
47 6D+2 -0.00200 -0.00073 0.00062 0.00000 0.00104
|
|
48 6D-2 0.00000 0.00000 0.00000 -0.00165 0.00000
|
|
49 3 H 1S 0.10729 -0.13590 -0.06055 0.00000 -0.06738
|
|
50 2S 0.17182 -0.22408 -0.10044 0.00000 -0.06973
|
|
51 3S 0.07484 -0.13271 -0.11456 0.00000 -1.55852
|
|
52 4PX 0.00000 0.00000 0.00000 0.00409 0.00000
|
|
53 4PY 0.00613 -0.00561 -0.00132 0.00000 0.01370
|
|
54 4PZ 0.00339 -0.00388 0.00097 0.00000 0.00240
|
|
55 5PX 0.00000 0.00000 0.00000 0.01565 0.00000
|
|
56 5PY 0.01023 -0.00338 -0.00111 0.00000 -0.04031
|
|
57 5PZ 0.00331 -0.00543 0.01066 0.00000 -0.03728
|
|
58 6D 0 -0.00049 -0.00031 0.00081 0.00000 -0.00078
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00098 0.00000
|
|
60 6D-1 0.00139 -0.00185 0.00082 0.00000 -0.00112
|
|
61 6D+2 -0.00200 0.00073 0.00062 0.00000 0.00104
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00165 0.00000
|
|
11 12 13 14 15
|
|
(B2)--V (A1)--V (B2)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 0.14567 0.25077 0.29624 0.30948 0.31091
|
|
1 1 Si 1S 0.00000 0.04072 0.00000 0.00000 0.00515
|
|
2 2S 0.00000 0.08257 0.00000 0.00000 0.01589
|
|
3 3S 0.00000 0.96475 0.00000 0.00000 0.13683
|
|
4 4S 0.00000 0.08716 0.00000 0.00000 0.02727
|
|
5 5S 0.00000 -0.71565 0.00000 0.00000 -0.49233
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY -0.07177 0.00000 0.09054 0.00000 0.00000
|
|
8 6PZ 0.00000 0.01538 0.00000 0.00000 -0.01339
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.20303 0.00000 -0.78351 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.13581 0.00000 0.00000 0.14889
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.02655 0.00000 -0.00106 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.00304 0.00000 0.00000 -0.00152
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 2.21951 0.00000 -0.08898 0.00000 0.00000
|
|
17 9PZ 0.00000 0.20353 0.00000 0.00000 -0.00734
|
|
18 10D 0 0.00000 -0.07729 0.00000 0.00000 0.94715
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.11799 0.00000 0.24404 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.28385 0.00000 0.00000 -0.09095
|
|
22 10D-2 0.00000 0.00000 0.00000 0.94949 0.00000
|
|
23 11D 0 0.00000 -0.00663 0.00000 0.00000 0.06320
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.08690 0.00000 0.06357 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.03882 0.00000 0.00000 -0.00426
|
|
27 11D-2 0.00000 0.00000 0.00000 0.06363 0.00000
|
|
28 12F 0 0.00000 -0.02621 0.00000 0.00000 -0.01002
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.01313 0.00000 -0.00648 0.00000 0.00000
|
|
31 12F+2 0.00000 -0.05002 0.00000 0.00000 -0.01353
|
|
32 12F-2 0.00000 0.00000 0.00000 -0.02358 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 -0.02582 0.00000 -0.00775 0.00000 0.00000
|
|
35 2 H 1S -0.05093 0.02753 -0.02069 0.00000 0.00190
|
|
36 2S -0.15360 0.46096 -0.42181 0.00000 0.05956
|
|
37 3S -1.69585 -0.66696 1.40713 0.00000 0.18118
|
|
38 4PX 0.00000 0.00000 0.00000 0.00814 0.00000
|
|
39 4PY -0.00838 -0.00912 0.01645 0.00000 -0.00262
|
|
40 4PZ 0.00874 0.00857 -0.00763 0.00000 -0.00714
|
|
41 5PX 0.00000 0.00000 0.00000 0.01028 0.00000
|
|
42 5PY 0.07627 -0.01289 -0.06997 0.00000 -0.02427
|
|
43 5PZ -0.01940 0.01414 0.02809 0.00000 0.01483
|
|
44 6D 0 0.00122 -0.00132 -0.00247 0.00000 0.00268
|
|
45 6D+1 0.00000 0.00000 0.00000 -0.00373 0.00000
|
|
46 6D-1 -0.00051 0.00061 -0.00880 0.00000 -0.00417
|
|
47 6D+2 0.00074 0.00058 -0.00731 0.00000 0.00094
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00591 0.00000
|
|
49 3 H 1S 0.05093 0.02753 0.02069 0.00000 0.00190
|
|
50 2S 0.15360 0.46096 0.42181 0.00000 0.05956
|
|
51 3S 1.69585 -0.66696 -1.40713 0.00000 0.18118
|
|
52 4PX 0.00000 0.00000 0.00000 -0.00814 0.00000
|
|
53 4PY -0.00838 0.00912 0.01645 0.00000 0.00262
|
|
54 4PZ -0.00874 0.00857 0.00763 0.00000 -0.00714
|
|
55 5PX 0.00000 0.00000 0.00000 -0.01028 0.00000
|
|
56 5PY 0.07627 0.01289 -0.06997 0.00000 0.02427
|
|
57 5PZ 0.01940 0.01414 -0.02809 0.00000 0.01483
|
|
58 6D 0 -0.00122 -0.00132 0.00247 0.00000 0.00268
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00373 0.00000
|
|
60 6D-1 -0.00051 -0.00061 -0.00880 0.00000 0.00417
|
|
61 6D+2 -0.00074 0.00058 0.00731 0.00000 0.00094
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00591 0.00000
|
|
16 17 18 19 20
|
|
(B1)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 0.31375 0.33941 0.35900 0.43421 0.44349
|
|
1 1 Si 1S 0.00000 -0.03417 0.00000 0.00000 -0.03487
|
|
2 2S 0.00000 -0.06471 0.00000 0.00000 0.00258
|
|
3 3S 0.00000 -0.80599 0.00000 0.00000 -0.68778
|
|
4 4S 0.00000 -0.08551 0.00000 0.00000 -0.38217
|
|
5 5S 0.00000 1.95175 0.00000 0.00000 5.50343
|
|
6 6PX -0.01510 0.00000 0.14923 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.13723 0.00000
|
|
8 6PZ 0.00000 0.11971 0.00000 0.00000 -0.08910
|
|
9 7PX 0.16305 0.00000 -1.18853 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.17821 0.00000
|
|
11 7PZ 0.00000 -1.04816 0.00000 0.00000 0.00284
|
|
12 8PX -0.00088 0.00000 -0.00111 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.07084 0.00000
|
|
14 8PZ 0.00000 0.00583 0.00000 0.00000 0.05317
|
|
15 9PX -0.22609 0.00000 1.26188 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 3.45840 0.00000
|
|
17 9PZ 0.00000 0.66463 0.00000 0.00000 -2.12297
|
|
18 10D 0 0.00000 0.09514 0.00000 0.00000 -0.22850
|
|
19 10D+1 0.94485 0.00000 0.12034 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -1.64811 0.00000
|
|
21 10D+2 0.00000 -0.03434 0.00000 0.00000 -1.49756
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.00455 0.00000 0.00000 -0.02651
|
|
24 11D+1 0.06377 0.00000 0.00334 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.16680 0.00000
|
|
26 11D+2 0.00000 -0.03725 0.00000 0.00000 -0.17891
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.01782 0.00000 0.00000 0.17184
|
|
29 12F+1 0.00423 0.00000 0.00152 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.07138 0.00000
|
|
31 12F+2 0.00000 0.02602 0.00000 0.00000 0.27380
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.02088 0.00000 -0.01890 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 -0.14216 0.00000
|
|
35 2 H 1S 0.00000 0.01076 0.00000 0.07762 0.06818
|
|
36 2S 0.00000 0.11009 0.00000 -0.36745 -0.53026
|
|
37 3S 0.00000 -0.80984 0.00000 -2.80879 -2.86701
|
|
38 4PX -0.00578 0.00000 0.00693 0.00000 0.00000
|
|
39 4PY 0.00000 -0.00673 0.00000 -0.02377 -0.01694
|
|
40 4PZ 0.00000 0.00851 0.00000 0.00922 0.01568
|
|
41 5PX -0.00090 0.00000 -0.06987 0.00000 0.00000
|
|
42 5PY 0.00000 0.05594 0.00000 0.31062 0.38829
|
|
43 5PZ 0.00000 -0.08790 0.00000 -0.17360 -0.24502
|
|
44 6D 0 0.00000 0.00210 0.00000 0.00516 0.00183
|
|
45 6D+1 0.00196 0.00000 -0.00039 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00587 0.00000 0.00846 0.02311
|
|
47 6D+2 0.00000 0.00596 0.00000 0.01362 0.01331
|
|
48 6D-2 -0.00371 0.00000 -0.00005 0.00000 0.00000
|
|
49 3 H 1S 0.00000 0.01076 0.00000 -0.07762 0.06818
|
|
50 2S 0.00000 0.11009 0.00000 0.36745 -0.53026
|
|
51 3S 0.00000 -0.80984 0.00000 2.80879 -2.86701
|
|
52 4PX -0.00578 0.00000 0.00693 0.00000 0.00000
|
|
53 4PY 0.00000 0.00673 0.00000 -0.02377 0.01694
|
|
54 4PZ 0.00000 0.00851 0.00000 -0.00922 0.01568
|
|
55 5PX -0.00090 0.00000 -0.06987 0.00000 0.00000
|
|
56 5PY 0.00000 -0.05594 0.00000 0.31062 -0.38829
|
|
57 5PZ 0.00000 -0.08790 0.00000 0.17360 -0.24502
|
|
58 6D 0 0.00000 0.00210 0.00000 -0.00516 0.00183
|
|
59 6D+1 0.00196 0.00000 -0.00039 0.00000 0.00000
|
|
60 6D-1 0.00000 -0.00587 0.00000 0.00846 -0.02311
|
|
61 6D+2 0.00000 0.00596 0.00000 -0.01362 0.01331
|
|
62 6D-2 0.00371 0.00000 0.00005 0.00000 0.00000
|
|
21 22 23 24 25
|
|
(A1)--V (B2)--V (B2)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 0.59375 0.72667 0.86310 0.93928 0.94933
|
|
1 1 Si 1S -0.02747 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.06508 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.38375 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.01982 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.09333 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.03491 0.00000
|
|
7 6PY 0.00000 0.12729 -0.00650 0.00000 0.00000
|
|
8 6PZ -0.08510 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.30051 0.00000
|
|
10 7PY 0.00000 -0.85244 -0.21444 0.00000 0.00000
|
|
11 7PZ 0.65058 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -0.00702 0.00000
|
|
13 8PY 0.00000 -0.02252 0.01433 0.00000 0.00000
|
|
14 8PZ 0.00306 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.19905 0.00000
|
|
16 9PY 0.00000 -0.58333 -0.34966 0.00000 0.00000
|
|
17 9PZ -0.08208 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.15688 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.47060 0.00000
|
|
20 10D-1 0.00000 1.28547 0.84962 0.00000 0.00000
|
|
21 10D+2 1.01567 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.79120
|
|
23 11D 0 -0.00687 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.10624 0.00000
|
|
25 11D-1 0.00000 -0.06844 -0.02817 0.00000 0.00000
|
|
26 11D+2 -0.05441 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.17080
|
|
28 12F 0 -0.00466 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.03124 0.00000
|
|
30 12F-1 0.00000 0.00756 0.13456 0.00000 0.00000
|
|
31 12F+2 0.00515 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.29954
|
|
33 12F+3 0.00000 0.00000 0.00000 -0.27826 0.00000
|
|
34 12F-3 0.00000 -0.09313 0.05854 0.00000 0.00000
|
|
35 2 H 1S 0.06510 0.04715 -0.01139 0.00000 0.00000
|
|
36 2S 1.18144 1.28870 0.41624 0.00000 0.00000
|
|
37 3S -0.48423 -0.08899 0.30992 0.00000 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 -0.05960 0.06061
|
|
39 4PY -0.01313 -0.00956 0.03705 0.00000 0.00000
|
|
40 4PZ 0.00197 0.00346 0.05163 0.00000 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 0.73524 -0.75730
|
|
42 5PY 0.07735 0.12701 -0.48729 0.00000 0.00000
|
|
43 5PZ -0.01113 -0.02779 -0.58396 0.00000 0.00000
|
|
44 6D 0 0.00200 -0.00325 0.00108 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 -0.00178 0.00643
|
|
46 6D-1 -0.00606 0.00407 -0.00237 0.00000 0.00000
|
|
47 6D+2 0.00103 -0.00534 -0.00355 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.01049 -0.00190
|
|
49 3 H 1S 0.06510 -0.04715 0.01139 0.00000 0.00000
|
|
50 2S 1.18144 -1.28870 -0.41624 0.00000 0.00000
|
|
51 3S -0.48423 0.08899 -0.30992 0.00000 0.00000
|
|
52 4PX 0.00000 0.00000 0.00000 -0.05960 -0.06061
|
|
53 4PY 0.01313 -0.00956 0.03705 0.00000 0.00000
|
|
54 4PZ 0.00197 -0.00346 -0.05163 0.00000 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.73524 0.75730
|
|
56 5PY -0.07735 0.12701 -0.48729 0.00000 0.00000
|
|
57 5PZ -0.01113 0.02779 0.58396 0.00000 0.00000
|
|
58 6D 0 0.00200 0.00325 -0.00108 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 -0.00178 -0.00643
|
|
60 6D-1 0.00606 0.00407 -0.00237 0.00000 0.00000
|
|
61 6D+2 0.00103 0.00534 0.00355 0.00000 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 -0.01049 -0.00190
|
|
26 27 28 29 30
|
|
(A1)--V (B2)--V (A1)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 1.08512 1.13833 1.14770 1.16221 1.16365
|
|
1 1 Si 1S 0.01460 0.00000 0.02035 0.00014 0.00000
|
|
2 2S 0.12178 0.00000 0.18806 0.00227 0.00000
|
|
3 3S 0.57732 0.00000 0.84489 0.00890 0.00000
|
|
4 4S -0.16011 0.00000 -0.22231 -0.00418 0.00000
|
|
5 5S 1.52034 0.00000 1.99933 0.04881 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00300
|
|
7 6PY 0.00000 -0.04305 0.00000 0.00000 0.00000
|
|
8 6PZ -0.04331 0.00000 -0.00621 0.00471 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.00929
|
|
10 7PY 0.00000 -1.55447 0.00000 0.00000 0.00000
|
|
11 7PZ -0.29152 0.00000 -0.79656 -0.03985 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.00090
|
|
13 8PY 0.00000 0.10099 0.00000 0.00000 0.00000
|
|
14 8PZ 0.04984 0.00000 0.04094 -0.00173 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.00092
|
|
16 9PY 0.00000 -1.71916 0.00000 0.00000 0.00000
|
|
17 9PZ -0.34024 0.00000 -0.74798 -0.03014 0.00000
|
|
18 10D 0 -0.93390 0.00000 0.20589 -0.64968 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.77093
|
|
20 10D-1 0.00000 1.72375 0.00000 0.00000 0.00000
|
|
21 10D+2 -1.15206 0.00000 -1.10551 0.11167 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.40800 0.00000 -0.20663 1.07309 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 1.19689
|
|
25 11D-1 0.00000 -0.65308 0.00000 0.00000 0.00000
|
|
26 11D+2 0.32071 0.00000 0.71760 -0.16603 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.21140 0.00000 0.46971 0.41933 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.25343
|
|
30 12F-1 0.00000 -0.12446 0.00000 0.00000 0.00000
|
|
31 12F+2 0.31563 0.00000 0.07589 -0.21507 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.09950
|
|
34 12F-3 0.00000 0.01634 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.00038 0.01630 -0.02058 0.00129 0.00000
|
|
36 2S -0.49956 0.72099 -0.53175 -0.02392 0.00000
|
|
37 3S -0.92964 1.92084 -1.31556 -0.02158 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 -0.01032
|
|
39 4PY 0.00557 0.04401 -0.03760 -0.00835 0.00000
|
|
40 4PZ 0.05257 -0.03083 -0.00315 -0.01452 0.00000
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 -0.00075
|
|
42 5PY 0.06318 -0.86433 0.77527 0.04041 0.00000
|
|
43 5PZ -0.88820 0.48990 -0.16131 0.04408 0.00000
|
|
44 6D 0 -0.00195 -0.01340 -0.01011 -0.01676 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00558
|
|
46 6D-1 0.01221 -0.00165 0.01327 0.01204 0.00000
|
|
47 6D+2 0.00042 -0.02078 0.00609 -0.01008 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.01949
|
|
49 3 H 1S 0.00038 -0.01630 -0.02058 0.00129 0.00000
|
|
50 2S -0.49956 -0.72099 -0.53175 -0.02392 0.00000
|
|
51 3S -0.92964 -1.92084 -1.31556 -0.02158 0.00000
|
|
52 4PX 0.00000 0.00000 0.00000 0.00000 -0.01032
|
|
53 4PY -0.00557 0.04401 0.03760 0.00835 0.00000
|
|
54 4PZ 0.05257 0.03083 -0.00315 -0.01452 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 -0.00075
|
|
56 5PY -0.06318 -0.86433 -0.77527 -0.04041 0.00000
|
|
57 5PZ -0.88820 -0.48990 -0.16131 0.04408 0.00000
|
|
58 6D 0 -0.00195 0.01340 -0.01011 -0.01676 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00558
|
|
60 6D-1 -0.01221 -0.00165 -0.01327 -0.01204 0.00000
|
|
61 6D+2 0.00042 0.02078 0.00609 -0.01008 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 -0.01949
|
|
31 32 33 34 35
|
|
(A2)--V (B1)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 1.17006 1.18679 1.28053 1.33472 1.41588
|
|
1 1 Si 1S 0.00000 0.00000 0.00428 0.00000 -0.00599
|
|
2 2S 0.00000 0.00000 0.03215 0.00000 0.14283
|
|
3 3S 0.00000 0.00000 0.16283 0.00000 0.16810
|
|
4 4S 0.00000 0.00000 -0.04366 0.00000 -0.02131
|
|
5 5S 0.00000 0.00000 0.39233 0.00000 -1.30076
|
|
6 6PX 0.00000 0.00078 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.06626 0.00000
|
|
8 6PZ 0.00000 0.00000 0.04056 0.00000 -0.02820
|
|
9 7PX 0.00000 -0.00124 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.69418 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.38566 0.00000 0.17377
|
|
12 8PX 0.00000 -0.00129 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.04499 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.02337 0.00000 0.01934
|
|
15 9PX 0.00000 -0.00057 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -1.32707 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.34959 0.00000 0.48088
|
|
18 10D 0 0.00000 0.00000 0.31993 0.00000 0.32405
|
|
19 10D+1 0.00000 0.18694 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 1.36116 0.00000
|
|
21 10D+2 0.00000 0.00000 0.08040 0.00000 1.10521
|
|
22 10D-2 -0.79306 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.38222 0.00000 0.02357
|
|
24 11D+1 0.00000 -0.29505 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.34285 0.00000
|
|
26 11D+2 0.00000 0.00000 0.12494 0.00000 -0.28990
|
|
27 11D-2 1.20545 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 -0.49547 0.00000 -0.74108
|
|
29 12F+1 0.00000 0.95692 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 -0.26265 0.00000
|
|
31 12F+2 0.00000 0.00000 0.62220 0.00000 -1.01094
|
|
32 12F-2 0.22793 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.13739 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 1.13583 0.00000
|
|
35 2 H 1S 0.00000 0.00000 0.00556 -0.04659 -0.14479
|
|
36 2S 0.00000 0.00000 -0.18904 1.16622 1.30391
|
|
37 3S 0.00000 0.00000 -0.21523 0.71091 0.12056
|
|
38 4PX 0.01592 0.00240 0.00000 0.00000 0.00000
|
|
39 4PY 0.00000 0.00000 -0.02773 -0.01813 -0.04953
|
|
40 4PZ 0.00000 0.00000 -0.05148 0.00344 0.01425
|
|
41 5PX 0.01922 0.00317 0.00000 0.00000 0.00000
|
|
42 5PY 0.00000 0.00000 0.50755 -0.09270 0.25283
|
|
43 5PZ 0.00000 0.00000 0.59887 0.10124 0.15739
|
|
44 6D 0 0.00000 0.00000 0.00539 -0.01063 0.00780
|
|
45 6D+1 0.02231 -0.01080 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00000 0.01414 -0.01883 -0.01751
|
|
47 6D+2 0.00000 0.00000 -0.00723 -0.00213 -0.02442
|
|
48 6D-2 -0.02565 -0.01222 0.00000 0.00000 0.00000
|
|
49 3 H 1S 0.00000 0.00000 0.00556 0.04659 -0.14479
|
|
50 2S 0.00000 0.00000 -0.18904 -1.16622 1.30391
|
|
51 3S 0.00000 0.00000 -0.21523 -0.71091 0.12056
|
|
52 4PX -0.01592 0.00240 0.00000 0.00000 0.00000
|
|
53 4PY 0.00000 0.00000 0.02773 -0.01813 0.04953
|
|
54 4PZ 0.00000 0.00000 -0.05148 -0.00344 0.01425
|
|
55 5PX -0.01922 0.00317 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 0.00000 -0.50755 -0.09270 -0.25283
|
|
57 5PZ 0.00000 0.00000 0.59887 -0.10124 0.15739
|
|
58 6D 0 0.00000 0.00000 0.00539 0.01063 0.00780
|
|
59 6D+1 -0.02231 -0.01080 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 0.00000 -0.01414 -0.01883 0.01751
|
|
61 6D+2 0.00000 0.00000 -0.00723 0.00213 -0.02442
|
|
62 6D-2 -0.02565 0.01222 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(B1)--V (A2)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.45288 1.49832 1.61653 1.66234 1.76885
|
|
1 1 Si 1S 0.00000 0.00000 0.00000 0.07257 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.41537 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.96047 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.96846 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 2.92141 0.00000
|
|
6 6PX 0.06561 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.01144 0.00000 -0.17786
|
|
8 6PZ 0.00000 0.00000 0.00000 0.05197 0.00000
|
|
9 7PX -0.26749 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.35274 0.00000 2.63768
|
|
11 7PZ 0.00000 0.00000 0.00000 -1.60874 0.00000
|
|
12 8PX -0.06756 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -0.00962 0.00000 0.28587
|
|
14 8PZ 0.00000 0.00000 0.00000 -0.06600 0.00000
|
|
15 9PX -0.27469 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.15624 0.00000 1.11798
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.79361 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.19528 0.00000
|
|
19 10D+1 0.35175 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.73700 0.00000 -0.99635
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.90413 0.00000
|
|
22 10D-2 0.00000 -0.67989 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.18454 0.00000
|
|
24 11D+1 0.11562 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.17533 0.00000 -1.35791
|
|
26 11D+2 0.00000 0.00000 0.00000 -1.08849 0.00000
|
|
27 11D-2 0.00000 -0.19639 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.54744 0.00000
|
|
29 12F+1 -0.13635 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 1.40202 0.00000 0.40173
|
|
31 12F+2 0.00000 0.00000 0.00000 0.88836 0.00000
|
|
32 12F-2 0.00000 1.19647 0.00000 0.00000 0.00000
|
|
33 12F+3 1.18611 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.39394 0.00000 -0.53736
|
|
35 2 H 1S 0.00000 0.00000 0.02280 -0.03719 -0.12169
|
|
36 2S 0.00000 0.00000 -0.16830 -1.84004 -1.75459
|
|
37 3S 0.00000 0.00000 -0.05929 -1.38353 -1.19891
|
|
38 4PX -0.06040 -0.06721 0.00000 0.00000 0.00000
|
|
39 4PY 0.00000 0.00000 -0.02609 -0.07910 -0.12610
|
|
40 4PZ 0.00000 0.00000 -0.07552 0.06129 0.04876
|
|
41 5PX 0.83385 0.93850 0.00000 0.00000 0.00000
|
|
42 5PY 0.00000 0.00000 0.32156 1.37013 1.55257
|
|
43 5PZ 0.00000 0.00000 0.95157 -0.89879 -0.72900
|
|
44 6D 0 0.00000 0.00000 0.01697 0.00830 -0.00282
|
|
45 6D+1 0.00352 0.01967 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00000 -0.02313 0.01922 0.01408
|
|
47 6D+2 0.00000 0.00000 0.02217 0.01994 0.01191
|
|
48 6D-2 -0.02540 -0.01124 0.00000 0.00000 0.00000
|
|
49 3 H 1S 0.00000 0.00000 -0.02280 -0.03719 0.12169
|
|
50 2S 0.00000 0.00000 0.16830 -1.84004 1.75459
|
|
51 3S 0.00000 0.00000 0.05929 -1.38353 1.19891
|
|
52 4PX -0.06040 0.06721 0.00000 0.00000 0.00000
|
|
53 4PY 0.00000 0.00000 -0.02609 0.07910 -0.12610
|
|
54 4PZ 0.00000 0.00000 0.07552 0.06129 -0.04876
|
|
55 5PX 0.83385 -0.93850 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 0.00000 0.32156 -1.37013 1.55257
|
|
57 5PZ 0.00000 0.00000 -0.95157 -0.89879 0.72900
|
|
58 6D 0 0.00000 0.00000 -0.01697 0.00830 0.00282
|
|
59 6D+1 0.00352 -0.01967 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 0.00000 -0.02313 -0.01922 0.01408
|
|
61 6D+2 0.00000 0.00000 -0.02217 0.01994 -0.01191
|
|
62 6D-2 0.02540 -0.01124 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(A1)--V (B1)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 2.38133 2.46963 2.60510 2.72977 3.18475
|
|
1 1 Si 1S -0.00566 0.00000 0.00000 0.00664 0.00000
|
|
2 2S 1.18094 0.00000 0.00000 0.66248 0.00000
|
|
3 3S 2.02560 0.00000 0.00000 1.34169 0.00000
|
|
4 4S -1.83061 0.00000 0.00000 -1.05697 0.00000
|
|
5 5S -0.80091 0.00000 0.00000 0.19730 0.00000
|
|
6 6PX 0.00000 -0.83680 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.55512 0.00000 0.73652
|
|
8 6PZ 0.69407 0.00000 0.00000 -0.29086 0.00000
|
|
9 7PX 0.00000 -1.33758 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 1.69721 0.00000 4.41709
|
|
11 7PZ 0.98617 0.00000 0.00000 -0.77932 0.00000
|
|
12 8PX 0.00000 1.66860 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -1.16414 0.00000 -1.52496
|
|
14 8PZ -1.36632 0.00000 0.00000 0.62297 0.00000
|
|
15 9PX 0.00000 0.42479 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.00245 0.00000 1.02477
|
|
17 9PZ -0.32879 0.00000 0.00000 0.00307 0.00000
|
|
18 10D 0 -0.09066 0.00000 0.00000 -0.02780 0.00000
|
|
19 10D+1 0.00000 0.08801 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.31261 0.00000 -1.85606
|
|
21 10D+2 -0.05657 0.00000 0.00000 -0.22122 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.01718 0.00000 0.00000 -0.02976 0.00000
|
|
24 11D+1 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.41092 0.00000 -0.92855
|
|
26 11D+2 -0.09130 0.00000 0.00000 -0.23717 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.08266 0.00000 0.00000 0.27853 0.00000
|
|
29 12F+1 0.00000 -0.01545 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.09074 0.00000 0.30990
|
|
31 12F+2 0.09067 0.00000 0.00000 0.50791 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.13156 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 -0.34780 0.00000 -0.64076
|
|
35 2 H 1S -0.19759 0.00000 -0.73440 -0.94649 0.84646
|
|
36 2S 0.06099 0.00000 0.08590 0.43231 -3.57209
|
|
37 3S -0.01211 0.00000 -0.54595 -0.52944 -0.70912
|
|
38 4PX 0.00000 -0.01438 0.00000 0.00000 0.00000
|
|
39 4PY -0.02920 0.00000 0.01089 -0.02861 -0.05241
|
|
40 4PZ 0.02068 0.00000 -0.00445 0.01420 0.05275
|
|
41 5PX 0.00000 0.17396 0.00000 0.00000 0.00000
|
|
42 5PY 0.04209 0.00000 0.34784 0.23543 1.39989
|
|
43 5PZ -0.16603 0.00000 -0.22793 -0.12983 -0.75172
|
|
44 6D 0 -0.01374 0.00000 0.03915 -0.00341 0.01422
|
|
45 6D+1 0.00000 -0.00977 0.00000 0.00000 0.00000
|
|
46 6D-1 -0.04747 0.00000 0.20634 0.10376 -0.03229
|
|
47 6D+2 -0.02396 0.00000 0.11306 0.16240 0.00730
|
|
48 6D-2 0.00000 0.00586 0.00000 0.00000 0.00000
|
|
49 3 H 1S -0.19759 0.00000 0.73440 -0.94649 -0.84646
|
|
50 2S 0.06099 0.00000 -0.08590 0.43231 3.57209
|
|
51 3S -0.01211 0.00000 0.54595 -0.52944 0.70912
|
|
52 4PX 0.00000 -0.01438 0.00000 0.00000 0.00000
|
|
53 4PY 0.02920 0.00000 0.01089 0.02861 -0.05241
|
|
54 4PZ 0.02068 0.00000 0.00445 0.01420 -0.05275
|
|
55 5PX 0.00000 0.17396 0.00000 0.00000 0.00000
|
|
56 5PY -0.04209 0.00000 0.34784 -0.23543 1.39989
|
|
57 5PZ -0.16603 0.00000 0.22793 -0.12983 0.75172
|
|
58 6D 0 -0.01374 0.00000 -0.03915 -0.00341 -0.01422
|
|
59 6D+1 0.00000 -0.00977 0.00000 0.00000 0.00000
|
|
60 6D-1 0.04747 0.00000 0.20634 -0.10376 -0.03229
|
|
61 6D+2 -0.02396 0.00000 -0.11306 0.16240 -0.00730
|
|
62 6D-2 0.00000 -0.00586 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(A1)--V (A2)--V (B2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 3.41546 3.48343 3.53291 3.60202 3.60851
|
|
1 1 Si 1S 0.04572 0.00000 0.00000 0.01289 0.00000
|
|
2 2S 2.17120 0.00000 0.00000 0.71266 0.00000
|
|
3 3S 5.07812 0.00000 0.00000 1.61587 0.00000
|
|
4 4S -3.11905 0.00000 0.00000 -1.03417 0.00000
|
|
5 5S 0.25145 0.00000 0.00000 0.23577 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.01106
|
|
7 6PY 0.00000 0.00000 0.03882 0.00000 0.00000
|
|
8 6PZ -0.41106 0.00000 0.00000 -0.14621 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.11508
|
|
10 7PY 0.00000 0.00000 0.10632 0.00000 0.00000
|
|
11 7PZ -2.20231 0.00000 0.00000 -0.76307 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.04088
|
|
13 8PY 0.00000 0.00000 -0.06929 0.00000 0.00000
|
|
14 8PZ 0.85363 0.00000 0.00000 0.30837 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.05281
|
|
16 9PY 0.00000 0.00000 0.07326 0.00000 0.00000
|
|
17 9PZ -0.28317 0.00000 0.00000 -0.11376 0.00000
|
|
18 10D 0 -0.16178 0.00000 0.00000 -0.16679 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.06360
|
|
20 10D-1 0.00000 0.00000 -0.02067 0.00000 0.00000
|
|
21 10D+2 -1.13116 0.00000 0.00000 -0.37629 0.00000
|
|
22 10D-2 0.00000 -0.01386 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.18518 0.00000 0.00000 -0.00387 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.10128
|
|
25 11D-1 0.00000 0.00000 -0.04499 0.00000 0.00000
|
|
26 11D+2 -0.71885 0.00000 0.00000 -0.13232 0.00000
|
|
27 11D-2 0.00000 -0.08118 0.00000 0.00000 0.00000
|
|
28 12F 0 0.44622 0.00000 0.00000 0.38245 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.20790
|
|
30 12F-1 0.00000 0.00000 0.13037 0.00000 0.00000
|
|
31 12F+2 0.80704 0.00000 0.00000 0.31011 0.00000
|
|
32 12F-2 0.00000 -0.11071 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.05759
|
|
34 12F-3 0.00000 0.00000 -0.19395 0.00000 0.00000
|
|
35 2 H 1S 0.45104 0.00000 -0.09724 0.01583 0.00000
|
|
36 2S -2.70524 0.00000 0.01088 -0.77680 0.00000
|
|
37 3S -0.33938 0.00000 -0.09923 -0.21547 0.00000
|
|
38 4PX 0.00000 0.06836 0.00000 0.00000 -0.15128
|
|
39 4PY -0.14147 0.00000 -0.05954 -0.15307 0.00000
|
|
40 4PZ -0.00326 0.00000 0.07280 0.03668 0.00000
|
|
41 5PX 0.00000 -0.04421 0.00000 0.00000 0.04779
|
|
42 5PY 1.18255 0.00000 0.08141 0.41701 0.00000
|
|
43 5PZ -0.69790 0.00000 -0.04323 -0.26338 0.00000
|
|
44 6D 0 -0.25341 0.00000 -0.31890 0.49838 0.00000
|
|
45 6D+1 0.00000 0.66193 0.00000 0.00000 0.46744
|
|
46 6D-1 -0.13542 0.00000 -0.38051 0.18796 0.00000
|
|
47 6D+2 -0.05187 0.00000 0.51237 -0.43487 0.00000
|
|
48 6D-2 0.00000 0.25683 0.00000 0.00000 0.54392
|
|
49 3 H 1S 0.45104 0.00000 0.09724 0.01583 0.00000
|
|
50 2S -2.70524 0.00000 -0.01088 -0.77680 0.00000
|
|
51 3S -0.33938 0.00000 0.09923 -0.21547 0.00000
|
|
52 4PX 0.00000 -0.06836 0.00000 0.00000 -0.15128
|
|
53 4PY 0.14147 0.00000 -0.05954 0.15307 0.00000
|
|
54 4PZ -0.00326 0.00000 -0.07280 0.03668 0.00000
|
|
55 5PX 0.00000 0.04421 0.00000 0.00000 0.04779
|
|
56 5PY -1.18255 0.00000 0.08141 -0.41701 0.00000
|
|
57 5PZ -0.69790 0.00000 0.04323 -0.26338 0.00000
|
|
58 6D 0 -0.25341 0.00000 0.31890 0.49838 0.00000
|
|
59 6D+1 0.00000 -0.66193 0.00000 0.00000 0.46744
|
|
60 6D-1 0.13542 0.00000 -0.38051 -0.18796 0.00000
|
|
61 6D+2 -0.05187 0.00000 -0.51237 -0.43487 0.00000
|
|
62 6D-2 0.00000 0.25683 0.00000 0.00000 -0.54392
|
|
51 52 53 54 55
|
|
(A1)--V (B1)--V (A2)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 3.78158 3.82197 3.84654 3.92631 4.17089
|
|
1 1 Si 1S 0.01567 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.57683 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 1.42004 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.83610 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -0.06039 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.04719 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.04495 -0.00703
|
|
8 6PZ -0.11585 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.34758 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.52859 0.70275
|
|
11 7PZ -0.89637 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.14913 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.13399 -0.11034
|
|
14 8PZ 0.29816 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.13071 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.14936 -0.32967
|
|
17 9PZ 0.09551 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.14129 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.05114 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.10427 0.15020
|
|
21 10D+2 -0.37421 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.06671 0.00000 0.00000
|
|
23 11D 0 0.28393 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.19045 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.04452 -0.34624
|
|
26 11D+2 -0.04621 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.33990 0.00000 0.00000
|
|
28 12F 0 0.07533 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.04316 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.29691 -0.25082
|
|
31 12F+2 0.32379 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 -0.32846 0.00000 0.00000
|
|
33 12F+3 0.00000 0.37667 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.25006 -0.38043
|
|
35 2 H 1S 0.15003 0.00000 0.00000 -0.07927 0.10716
|
|
36 2S -0.85675 0.00000 0.00000 0.37774 -0.59546
|
|
37 3S 0.03274 0.00000 0.00000 -0.13190 0.48297
|
|
38 4PX 0.00000 0.51492 -0.56381 0.00000 0.00000
|
|
39 4PY 0.27984 0.00000 0.00000 0.28769 0.83636
|
|
40 4PZ 0.31130 0.00000 0.00000 0.72752 -0.07763
|
|
41 5PX 0.00000 -0.10086 0.14628 0.00000 0.00000
|
|
42 5PY 0.19550 0.00000 0.00000 -0.20257 -0.42385
|
|
43 5PZ -0.29159 0.00000 0.00000 -0.17868 -0.26949
|
|
44 6D 0 0.42086 0.00000 0.00000 0.34549 -0.32491
|
|
45 6D+1 0.00000 0.52362 -0.17807 0.00000 0.00000
|
|
46 6D-1 -0.36050 0.00000 0.00000 -0.16785 0.22715
|
|
47 6D+2 0.33164 0.00000 0.00000 0.04835 0.04943
|
|
48 6D-2 0.00000 -0.35231 0.57292 0.00000 0.00000
|
|
49 3 H 1S 0.15003 0.00000 0.00000 0.07927 -0.10716
|
|
50 2S -0.85675 0.00000 0.00000 -0.37774 0.59546
|
|
51 3S 0.03274 0.00000 0.00000 0.13190 -0.48297
|
|
52 4PX 0.00000 0.51492 0.56381 0.00000 0.00000
|
|
53 4PY -0.27984 0.00000 0.00000 0.28769 0.83636
|
|
54 4PZ 0.31130 0.00000 0.00000 -0.72752 0.07763
|
|
55 5PX 0.00000 -0.10086 -0.14628 0.00000 0.00000
|
|
56 5PY -0.19550 0.00000 0.00000 -0.20257 -0.42385
|
|
57 5PZ -0.29159 0.00000 0.00000 0.17868 0.26949
|
|
58 6D 0 0.42086 0.00000 0.00000 -0.34549 0.32491
|
|
59 6D+1 0.00000 0.52362 0.17807 0.00000 0.00000
|
|
60 6D-1 0.36050 0.00000 0.00000 -0.16785 0.22715
|
|
61 6D+2 0.33164 0.00000 0.00000 -0.04835 -0.04943
|
|
62 6D-2 0.00000 0.35231 0.57292 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(B1)--V (A1)--V (A2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 4.21007 4.22257 4.24588 4.34497 4.38344
|
|
1 1 Si 1S 0.00000 0.02418 0.00000 0.00000 0.02774
|
|
2 2S 0.00000 0.47113 0.00000 0.00000 0.61977
|
|
3 3S 0.00000 1.37913 0.00000 0.00000 1.71831
|
|
4 4S 0.00000 -0.73134 0.00000 0.00000 -0.99198
|
|
5 5S 0.00000 -0.47745 0.00000 0.00000 -0.35428
|
|
6 6PX -0.04296 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.03181 0.00000
|
|
8 6PZ 0.00000 -0.05185 0.00000 0.00000 -0.03887
|
|
9 7PX -0.45887 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -0.02883 0.00000
|
|
11 7PZ 0.00000 -0.81714 0.00000 0.00000 -0.50405
|
|
12 8PX 0.12965 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.01597 0.00000
|
|
14 8PZ 0.00000 0.18344 0.00000 0.00000 0.13220
|
|
15 9PX -0.10335 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.06269 0.00000
|
|
17 9PZ 0.00000 0.01972 0.00000 0.00000 0.12724
|
|
18 10D 0 0.00000 0.21328 0.00000 0.00000 -0.36262
|
|
19 10D+1 0.22191 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.35297 0.00000
|
|
21 10D+2 0.00000 -0.04192 0.00000 0.00000 -0.50901
|
|
22 10D-2 0.00000 0.00000 -0.42046 0.00000 0.00000
|
|
23 11D 0 0.00000 0.02027 0.00000 0.00000 -0.22097
|
|
24 11D+1 0.14896 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.39876 0.00000
|
|
26 11D+2 0.00000 -0.36575 0.00000 0.00000 -0.53705
|
|
27 11D-2 0.00000 0.00000 -0.27117 0.00000 0.00000
|
|
28 12F 0 0.00000 0.20988 0.00000 0.00000 0.45721
|
|
29 12F+1 -0.02877 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.76718 0.00000
|
|
31 12F+2 0.00000 0.46301 0.00000 0.00000 0.52052
|
|
32 12F-2 0.00000 0.00000 0.43204 0.00000 0.00000
|
|
33 12F+3 0.39351 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.14719 0.00000
|
|
35 2 H 1S 0.00000 0.07761 0.00000 0.02609 0.03644
|
|
36 2S 0.00000 -0.87333 0.00000 -0.36288 -1.13000
|
|
37 3S 0.00000 0.31322 0.00000 0.18354 0.28599
|
|
38 4PX -0.76559 0.00000 -0.75052 0.00000 0.00000
|
|
39 4PY 0.00000 0.19394 0.00000 0.25676 0.86414
|
|
40 4PZ 0.00000 -0.88039 0.00000 -0.55833 0.13766
|
|
41 5PX 0.79377 0.00000 0.84306 0.00000 0.00000
|
|
42 5PY 0.00000 0.31363 0.00000 0.16573 -0.28248
|
|
43 5PZ 0.00000 0.49410 0.00000 0.74124 -0.55727
|
|
44 6D 0 0.00000 0.21039 0.00000 0.59098 -0.13170
|
|
45 6D+1 0.30726 0.00000 0.24837 0.00000 0.00000
|
|
46 6D-1 0.00000 0.01389 0.00000 -0.23518 0.34696
|
|
47 6D+2 0.00000 0.19068 0.00000 0.30668 -0.14637
|
|
48 6D-2 -0.42678 0.00000 -0.49889 0.00000 0.00000
|
|
49 3 H 1S 0.00000 0.07761 0.00000 -0.02609 0.03644
|
|
50 2S 0.00000 -0.87333 0.00000 0.36288 -1.13000
|
|
51 3S 0.00000 0.31322 0.00000 -0.18354 0.28599
|
|
52 4PX -0.76559 0.00000 0.75052 0.00000 0.00000
|
|
53 4PY 0.00000 -0.19394 0.00000 0.25676 -0.86414
|
|
54 4PZ 0.00000 -0.88039 0.00000 0.55833 0.13766
|
|
55 5PX 0.79377 0.00000 -0.84306 0.00000 0.00000
|
|
56 5PY 0.00000 -0.31363 0.00000 0.16573 0.28248
|
|
57 5PZ 0.00000 0.49410 0.00000 -0.74124 -0.55727
|
|
58 6D 0 0.00000 0.21039 0.00000 -0.59098 -0.13170
|
|
59 6D+1 0.30726 0.00000 -0.24837 0.00000 0.00000
|
|
60 6D-1 0.00000 -0.01389 0.00000 -0.23518 -0.34696
|
|
61 6D+2 0.00000 0.19068 0.00000 -0.30668 -0.14637
|
|
62 6D-2 0.42678 0.00000 -0.49889 0.00000 0.00000
|
|
61 62
|
|
(B2)--V (A1)--V
|
|
Eigenvalues -- 4.94603 4.97214
|
|
1 1 Si 1S 0.00000 0.09496
|
|
2 2S 0.00000 1.49041
|
|
3 3S 0.00000 5.23962
|
|
4 4S 0.00000 -1.55494
|
|
5 5S 0.00000 1.15916
|
|
6 6PX 0.00000 0.00000
|
|
7 6PY 0.00207 0.00000
|
|
8 6PZ 0.00000 -0.06716
|
|
9 7PX 0.00000 0.00000
|
|
10 7PY 3.72775 0.00000
|
|
11 7PZ 0.00000 -2.70742
|
|
12 8PX 0.00000 0.00000
|
|
13 8PY 0.11027 0.00000
|
|
14 8PZ 0.00000 0.08071
|
|
15 9PX 0.00000 0.00000
|
|
16 9PY 0.89373 0.00000
|
|
17 9PZ 0.00000 -0.49807
|
|
18 10D 0 0.00000 -0.24659
|
|
19 10D+1 0.00000 0.00000
|
|
20 10D-1 -1.23098 0.00000
|
|
21 10D+2 0.00000 -1.23548
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.24241
|
|
24 11D+1 0.00000 0.00000
|
|
25 11D-1 -1.48565 0.00000
|
|
26 11D+2 0.00000 -1.41430
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 0.00000 0.63328
|
|
29 12F+1 0.00000 0.00000
|
|
30 12F-1 0.26790 0.00000
|
|
31 12F+2 0.00000 1.03091
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000
|
|
34 12F-3 -0.53413 0.00000
|
|
35 2 H 1S 0.64845 0.65495
|
|
36 2S -3.06305 -3.62574
|
|
37 3S -0.84838 -0.79139
|
|
38 4PX 0.00000 0.00000
|
|
39 4PY -0.29419 -0.31607
|
|
40 4PZ 0.18868 0.20900
|
|
41 5PX 0.00000 0.00000
|
|
42 5PY 1.84310 2.05406
|
|
43 5PZ -1.02654 -1.29373
|
|
44 6D 0 0.14080 0.11611
|
|
45 6D+1 0.00000 0.00000
|
|
46 6D-1 0.69870 0.73066
|
|
47 6D+2 0.63811 0.56670
|
|
48 6D-2 0.00000 0.00000
|
|
49 3 H 1S -0.64845 0.65495
|
|
50 2S 3.06305 -3.62574
|
|
51 3S 0.84838 -0.79139
|
|
52 4PX 0.00000 0.00000
|
|
53 4PY -0.29419 0.31607
|
|
54 4PZ -0.18868 0.20900
|
|
55 5PX 0.00000 0.00000
|
|
56 5PY 1.84310 -2.05406
|
|
57 5PZ 1.02654 -1.29373
|
|
58 6D 0 -0.14080 0.11611
|
|
59 6D+1 0.00000 0.00000
|
|
60 6D-1 0.69870 -0.73066
|
|
61 6D+2 -0.63811 0.56670
|
|
62 6D-2 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07960
|
|
2 2S -0.29125 1.06871
|
|
3 3S 0.03885 -0.14801 0.30270
|
|
4 4S -0.01004 0.03295 0.03917 0.00781
|
|
5 5S 0.02015 -0.07865 0.18976 0.02601 0.15554
|
|
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 -0.00274 0.01002 -0.02873 -0.00415 -0.04824
|
|
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 0.00984 -0.03669 0.09903 0.01505 0.14566
|
|
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 0.00088 -0.00330 0.00960 0.00154 0.01490
|
|
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 0.00772 -0.02901 0.07348 0.01080 0.09398
|
|
18 10D 0 0.00082 -0.00305 0.00801 0.00120 0.01128
|
|
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 0.00137 -0.00504 0.01466 0.00230 0.02411
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00041 -0.00150 0.00458 0.00072 0.00722
|
|
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 -0.00016 0.00089 0.00137 0.00049 0.01301
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00036 -0.00143 0.00250 0.00028 -0.00033
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00081 -0.00320 0.00622 0.00075 0.00153
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.00335 -0.01339 0.02591 0.00289 -0.00548
|
|
36 2S 0.00491 -0.01966 0.04031 0.00453 -0.01003
|
|
37 3S -0.00007 0.00009 -0.00645 -0.00150 -0.03009
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 4PY -0.00026 0.00102 -0.00221 -0.00027 -0.00046
|
|
40 4PZ 0.00021 -0.00081 0.00180 0.00023 0.00087
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 5PY -0.00040 0.00149 -0.00405 -0.00052 -0.00117
|
|
43 5PZ 0.00049 -0.00183 0.00504 0.00071 0.00438
|
|
44 6D 0 0.00000 -0.00002 0.00006 0.00001 0.00022
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 -0.00008 0.00026 -0.00088 -0.00012 -0.00051
|
|
47 6D+2 -0.00007 0.00023 -0.00066 -0.00008 -0.00008
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3 H 1S 0.00335 -0.01339 0.02591 0.00289 -0.00548
|
|
50 2S 0.00491 -0.01966 0.04031 0.00453 -0.01003
|
|
51 3S -0.00007 0.00009 -0.00645 -0.00150 -0.03009
|
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 4PY 0.00026 -0.00102 0.00221 0.00027 0.00046
|
|
54 4PZ 0.00021 -0.00081 0.00180 0.00023 0.00087
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00040 -0.00149 0.00405 0.00052 0.00117
|
|
57 5PZ 0.00049 -0.00183 0.00504 0.00071 0.00438
|
|
58 6D 0 0.00000 -0.00002 0.00006 0.00001 0.00022
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00008 -0.00026 0.00088 0.00012 0.00051
|
|
61 6D+2 -0.00007 0.00023 -0.00066 -0.00008 -0.00008
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.88523
|
|
7 6PY 0.00000 0.87025
|
|
8 6PZ 0.00000 0.00000 0.87637
|
|
9 7PX -0.10168 0.00000 0.00000 0.29480
|
|
10 7PY 0.00000 -0.05020 0.00000 0.00000 0.12253
|
|
11 7PZ 0.00000 0.00000 -0.07760 0.00000 0.00000
|
|
12 8PX 0.11059 0.00000 0.00000 0.03293 0.00000
|
|
13 8PY 0.00000 0.11600 0.00000 0.00000 0.01396
|
|
14 8PZ 0.00000 0.00000 0.11419 0.00000 0.00000
|
|
15 9PX -0.09809 0.00000 0.00000 0.27760 0.00000
|
|
16 9PY 0.00000 -0.01896 0.00000 0.00000 0.04394
|
|
17 9PZ 0.00000 0.00000 -0.04753 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00610 0.00000 0.00000
|
|
19 10D+1 -0.00936 0.00000 0.00000 0.02657 0.00000
|
|
20 10D-1 0.00000 0.00893 0.00000 0.00000 -0.01999
|
|
21 10D+2 0.00000 0.00000 -0.01418 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00375 0.00000 0.00000
|
|
24 11D+1 -0.00415 0.00000 0.00000 0.01255 0.00000
|
|
25 11D-1 0.00000 0.01044 0.00000 0.00000 -0.02298
|
|
26 11D+2 0.00000 0.00000 -0.01051 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00147 0.00000 0.00000
|
|
29 12F+1 -0.00036 0.00000 0.00000 0.00109 0.00000
|
|
30 12F-1 0.00000 -0.00092 0.00000 0.00000 0.00208
|
|
31 12F+2 0.00000 0.00000 0.00156 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 -0.00171 0.00000 0.00000 0.00508 0.00000
|
|
34 12F-3 0.00000 0.00234 0.00000 0.00000 -0.00496
|
|
35 2 H 1S 0.00000 -0.01933 0.01539 0.00000 0.04757
|
|
36 2S 0.00000 -0.03135 0.02518 0.00000 0.07844
|
|
37 3S 0.00000 -0.01930 0.02240 0.00000 0.04646
|
|
38 4PX -0.00071 0.00000 0.00000 0.00222 0.00000
|
|
39 4PY 0.00000 0.00060 -0.00038 0.00000 -0.00196
|
|
40 4PZ 0.00000 -0.00038 0.00001 0.00000 0.00136
|
|
41 5PX -0.00281 0.00000 0.00000 0.00850 0.00000
|
|
42 5PY 0.00000 -0.00025 -0.00037 0.00000 -0.00119
|
|
43 5PZ 0.00000 -0.00031 -0.00159 0.00000 0.00190
|
|
44 6D 0 0.00000 -0.00004 -0.00009 0.00000 0.00011
|
|
45 6D+1 -0.00013 0.00000 0.00000 0.00053 0.00000
|
|
46 6D-1 0.00000 0.00018 0.00003 0.00000 -0.00065
|
|
47 6D+2 0.00000 0.00004 -0.00016 0.00000 -0.00026
|
|
48 6D-2 0.00023 0.00000 0.00000 -0.00090 0.00000
|
|
49 3 H 1S 0.00000 0.01933 0.01539 0.00000 -0.04757
|
|
50 2S 0.00000 0.03135 0.02518 0.00000 -0.07844
|
|
51 3S 0.00000 0.01930 0.02240 0.00000 -0.04646
|
|
52 4PX -0.00071 0.00000 0.00000 0.00222 0.00000
|
|
53 4PY 0.00000 0.00060 0.00038 0.00000 -0.00196
|
|
54 4PZ 0.00000 0.00038 0.00001 0.00000 -0.00136
|
|
55 5PX -0.00281 0.00000 0.00000 0.00850 0.00000
|
|
56 5PY 0.00000 -0.00025 0.00037 0.00000 -0.00119
|
|
57 5PZ 0.00000 0.00031 -0.00159 0.00000 -0.00190
|
|
58 6D 0 0.00000 0.00004 -0.00009 0.00000 -0.00011
|
|
59 6D+1 -0.00013 0.00000 0.00000 0.00053 0.00000
|
|
60 6D-1 0.00000 0.00018 -0.00003 0.00000 -0.00065
|
|
61 6D+2 0.00000 -0.00004 -0.00016 0.00000 0.00026
|
|
62 6D-2 -0.00023 0.00000 0.00000 0.00090 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.22376
|
|
12 8PX 0.00000 0.02117
|
|
13 8PY 0.00000 0.00000 0.01903
|
|
14 8PZ 0.02364 0.00000 0.00000 0.02014
|
|
15 9PX 0.00000 0.03067 0.00000 0.00000 0.26141
|
|
16 9PY 0.00000 0.00000 0.00487 0.00000 0.00000
|
|
17 9PZ 0.13375 0.00000 0.00000 0.01387 0.00000
|
|
18 10D 0 0.01694 0.00000 0.00000 0.00175 0.00000
|
|
19 10D+1 0.00000 0.00294 0.00000 0.00000 0.02502
|
|
20 10D-1 0.00000 0.00000 -0.00217 0.00000 0.00000
|
|
21 10D+2 0.03895 0.00000 0.00000 0.00403 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.01145 0.00000 0.00000 0.00125 0.00000
|
|
24 11D+1 0.00000 0.00143 0.00000 0.00000 0.01182
|
|
25 11D-1 0.00000 0.00000 -0.00247 0.00000 0.00000
|
|
26 11D+2 0.02827 0.00000 0.00000 0.00296 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.00354 0.00000 0.00000 -0.00037 0.00000
|
|
29 12F+1 0.00000 0.00012 0.00000 0.00000 0.00102
|
|
30 12F-1 0.00000 0.00000 0.00023 0.00000 0.00000
|
|
31 12F+2 -0.00340 0.00000 0.00000 -0.00035 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00057 0.00000 0.00000 0.00479
|
|
34 12F-3 0.00000 0.00000 -0.00052 0.00000 0.00000
|
|
35 2 H 1S -0.04131 0.00000 0.00544 -0.00450 0.00000
|
|
36 2S -0.06773 0.00000 0.00905 -0.00737 0.00000
|
|
37 3S -0.06175 0.00000 0.00525 -0.00652 0.00000
|
|
38 4PX 0.00000 0.00026 0.00000 0.00000 0.00209
|
|
39 4PY 0.00139 0.00000 -0.00025 0.00018 0.00000
|
|
40 4PZ 0.00001 0.00000 0.00018 -0.00001 0.00000
|
|
41 5PX 0.00000 0.00097 0.00000 0.00000 0.00800
|
|
42 5PY 0.00182 0.00000 -0.00024 0.00026 0.00000
|
|
43 5PZ 0.00443 0.00000 0.00028 0.00044 0.00000
|
|
44 6D 0 0.00043 0.00000 0.00001 0.00006 0.00000
|
|
45 6D+1 0.00000 0.00007 0.00000 0.00000 0.00050
|
|
46 6D-1 -0.00020 0.00000 -0.00009 -0.00002 0.00000
|
|
47 6D+2 0.00054 0.00000 -0.00004 0.00007 0.00000
|
|
48 6D-2 0.00000 -0.00011 0.00000 0.00000 -0.00084
|
|
49 3 H 1S -0.04131 0.00000 -0.00544 -0.00450 0.00000
|
|
50 2S -0.06773 0.00000 -0.00905 -0.00737 0.00000
|
|
51 3S -0.06175 0.00000 -0.00525 -0.00652 0.00000
|
|
52 4PX 0.00000 0.00026 0.00000 0.00000 0.00209
|
|
53 4PY -0.00139 0.00000 -0.00025 -0.00018 0.00000
|
|
54 4PZ 0.00001 0.00000 -0.00018 -0.00001 0.00000
|
|
55 5PX 0.00000 0.00097 0.00000 0.00000 0.00800
|
|
56 5PY -0.00182 0.00000 -0.00024 -0.00026 0.00000
|
|
57 5PZ 0.00443 0.00000 -0.00028 0.00044 0.00000
|
|
58 6D 0 0.00043 0.00000 -0.00001 0.00006 0.00000
|
|
59 6D+1 0.00000 0.00007 0.00000 0.00000 0.00050
|
|
60 6D-1 0.00020 0.00000 -0.00009 0.00002 0.00000
|
|
61 6D+2 0.00054 0.00000 0.00004 0.00007 0.00000
|
|
62 6D-2 0.00000 0.00011 0.00000 0.00000 0.00084
|
|
16 17 18 19 20
|
|
16 9PY 0.01576
|
|
17 9PZ 0.00000 0.08073
|
|
18 10D 0 0.00000 0.01015 0.00128
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00240
|
|
20 10D-1 -0.00717 0.00000 0.00000 0.00000 0.00326
|
|
21 10D+2 0.00000 0.02314 0.00294 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00682 0.00087 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00113 0.00000
|
|
25 11D-1 -0.00824 0.00000 0.00000 0.00000 0.00375
|
|
26 11D+2 0.00000 0.01628 0.00212 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 -0.00189 -0.00026 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
30 12F-1 0.00075 0.00000 0.00000 0.00000 -0.00034
|
|
31 12F+2 0.00000 -0.00161 -0.00024 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00046 0.00000
|
|
34 12F-3 -0.00178 0.00000 0.00000 0.00000 0.00081
|
|
35 2 H 1S 0.01706 -0.02225 -0.00304 0.00000 -0.00776
|
|
36 2S 0.02813 -0.03660 -0.00499 0.00000 -0.01280
|
|
37 3S 0.01666 -0.03576 -0.00463 0.00000 -0.00758
|
|
38 4PX 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
39 4PY -0.00070 0.00067 0.00010 0.00000 0.00032
|
|
40 4PZ 0.00049 0.00010 0.00000 0.00000 -0.00022
|
|
41 5PX 0.00000 0.00000 0.00000 0.00077 0.00000
|
|
42 5PY -0.00042 0.00082 0.00013 0.00000 0.00019
|
|
43 5PZ 0.00068 0.00282 0.00034 0.00000 -0.00031
|
|
44 6D 0 0.00004 0.00025 0.00003 0.00000 -0.00002
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
46 6D-1 -0.00023 -0.00016 -0.00002 0.00000 0.00011
|
|
47 6D+2 -0.00009 0.00027 0.00004 0.00000 0.00004
|
|
48 6D-2 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
49 3 H 1S -0.01706 -0.02225 -0.00304 0.00000 0.00776
|
|
50 2S -0.02813 -0.03660 -0.00499 0.00000 0.01280
|
|
51 3S -0.01666 -0.03576 -0.00463 0.00000 0.00758
|
|
52 4PX 0.00000 0.00000 0.00000 0.00020 0.00000
|
|
53 4PY -0.00070 -0.00067 -0.00010 0.00000 0.00032
|
|
54 4PZ -0.00049 0.00010 0.00000 0.00000 0.00022
|
|
55 5PX 0.00000 0.00000 0.00000 0.00077 0.00000
|
|
56 5PY -0.00042 -0.00082 -0.00013 0.00000 0.00019
|
|
57 5PZ -0.00068 0.00282 0.00034 0.00000 0.00031
|
|
58 6D 0 -0.00004 0.00025 0.00003 0.00000 0.00002
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
60 6D-1 -0.00023 0.00016 0.00002 0.00000 0.00011
|
|
61 6D+2 0.00009 0.00027 0.00004 0.00000 -0.00004
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00681
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00200 0.00000 0.00059
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00053
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00431
|
|
26 11D+2 0.00503 0.00000 0.00147 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 -0.00066 0.00000 -0.00019 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00039
|
|
31 12F+2 -0.00067 0.00000 -0.00019 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00022 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00093
|
|
35 2 H 1S -0.00763 0.00000 -0.00220 0.00000 -0.00892
|
|
36 2S -0.01249 0.00000 -0.00360 0.00000 -0.01471
|
|
37 3S -0.01096 0.00000 -0.00320 0.00000 -0.00871
|
|
38 4PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
39 4PY 0.00027 0.00000 0.00008 0.00000 0.00037
|
|
40 4PZ -0.00002 0.00000 0.00000 0.00000 -0.00025
|
|
41 5PX 0.00000 0.00000 0.00000 0.00036 0.00000
|
|
42 5PY 0.00036 0.00000 0.00010 0.00000 0.00022
|
|
43 5PZ 0.00074 0.00000 0.00022 0.00000 -0.00036
|
|
44 6D 0 0.00008 0.00000 0.00002 0.00000 -0.00002
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
46 6D-1 -0.00003 0.00000 -0.00001 0.00000 0.00012
|
|
47 6D+2 0.00010 0.00000 0.00003 0.00000 0.00005
|
|
48 6D-2 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
49 3 H 1S -0.00763 0.00000 -0.00220 0.00000 0.00892
|
|
50 2S -0.01249 0.00000 -0.00360 0.00000 0.01471
|
|
51 3S -0.01096 0.00000 -0.00320 0.00000 0.00871
|
|
52 4PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
53 4PY -0.00027 0.00000 -0.00008 0.00000 0.00037
|
|
54 4PZ -0.00002 0.00000 0.00000 0.00000 0.00025
|
|
55 5PX 0.00000 0.00000 0.00000 0.00036 0.00000
|
|
56 5PY -0.00036 0.00000 -0.00010 0.00000 0.00022
|
|
57 5PZ 0.00074 0.00000 0.00022 0.00000 0.00036
|
|
58 6D 0 0.00008 0.00000 0.00002 0.00000 0.00002
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
60 6D-1 0.00003 0.00000 0.00001 0.00000 0.00012
|
|
61 6D+2 0.00010 0.00000 0.00003 0.00000 -0.00005
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00405
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 -0.00062 0.00000 0.00012
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
31 12F+2 -0.00076 0.00000 0.00018 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.00008
|
|
35 2 H 1S -0.00712 0.00000 0.00135 0.00000 0.00081
|
|
36 2S -0.01158 0.00000 0.00218 0.00000 0.00133
|
|
37 3S -0.00870 0.00000 0.00131 0.00000 0.00079
|
|
38 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
39 4PY 0.00030 0.00000 -0.00007 0.00000 -0.00003
|
|
40 4PZ -0.00008 0.00000 0.00003 0.00000 0.00002
|
|
41 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
42 5PY 0.00044 0.00000 -0.00010 0.00000 -0.00002
|
|
43 5PZ 0.00043 0.00000 -0.00002 0.00000 0.00003
|
|
44 6D 0 0.00006 0.00000 -0.00001 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00001 0.00000 -0.00001 0.00000 -0.00001
|
|
47 6D+2 0.00011 0.00000 -0.00002 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3 H 1S -0.00712 0.00000 0.00135 0.00000 -0.00081
|
|
50 2S -0.01158 0.00000 0.00218 0.00000 -0.00133
|
|
51 3S -0.00870 0.00000 0.00131 0.00000 -0.00079
|
|
52 4PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
53 4PY -0.00030 0.00000 0.00007 0.00000 -0.00003
|
|
54 4PZ -0.00008 0.00000 0.00003 0.00000 -0.00002
|
|
55 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
56 5PY -0.00044 0.00000 0.00010 0.00000 -0.00002
|
|
57 5PZ 0.00043 0.00000 -0.00002 0.00000 -0.00003
|
|
58 6D 0 0.00006 0.00000 -0.00001 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 -0.00001 0.00000 0.00001 0.00000 -0.00001
|
|
61 6D+2 0.00011 0.00000 -0.00002 0.00000 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12F+2 0.00028
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00009
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00020
|
|
35 2 H 1S 0.00195 0.00000 0.00000 -0.00193 0.03365
|
|
36 2S 0.00313 0.00000 0.00000 -0.00318 0.05497
|
|
37 3S 0.00156 0.00000 0.00000 -0.00188 0.03300
|
|
38 4PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
39 4PY -0.00011 0.00000 0.00000 0.00008 -0.00150
|
|
40 4PZ 0.00005 0.00000 0.00000 -0.00005 0.00083
|
|
41 5PX 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
42 5PY -0.00017 0.00000 0.00000 0.00005 -0.00163
|
|
43 5PZ 0.00002 0.00000 0.00000 -0.00008 0.00045
|
|
44 6D 0 -0.00001 0.00000 0.00000 0.00000 -0.00006
|
|
45 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
46 6D-1 -0.00002 0.00000 0.00000 0.00003 -0.00035
|
|
47 6D+2 -0.00003 0.00000 0.00000 0.00001 -0.00035
|
|
48 6D-2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
49 3 H 1S 0.00195 0.00000 0.00000 0.00193 -0.00329
|
|
50 2S 0.00313 0.00000 0.00000 0.00318 -0.00594
|
|
51 3S 0.00156 0.00000 0.00000 0.00188 -0.00307
|
|
52 4PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
53 4PY 0.00011 0.00000 0.00000 0.00008 -0.00002
|
|
54 4PZ 0.00005 0.00000 0.00000 0.00005 -0.00022
|
|
55 5PX 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
56 5PY 0.00017 0.00000 0.00000 0.00005 0.00070
|
|
57 5PZ 0.00002 0.00000 0.00000 0.00008 -0.00103
|
|
58 6D 0 -0.00001 0.00000 0.00000 0.00000 -0.00014
|
|
59 6D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
60 6D-1 0.00002 0.00000 0.00000 0.00003 -0.00015
|
|
61 6D+2 -0.00003 0.00000 0.00000 -0.00001 -0.00015
|
|
62 6D-2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 2S 0.08983
|
|
37 3S 0.05410 0.03634
|
|
38 4PX 0.00000 0.00000 0.00002
|
|
39 4PY -0.00244 -0.00136 0.00000 0.00007
|
|
40 4PZ 0.00135 0.00066 0.00000 -0.00004 0.00003
|
|
41 5PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
42 5PY -0.00263 -0.00134 0.00000 0.00008 -0.00005
|
|
43 5PZ 0.00072 -0.00025 0.00000 -0.00004 0.00004
|
|
44 6D 0 -0.00010 -0.00009 0.00000 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 -0.00057 -0.00025 0.00000 0.00002 -0.00001
|
|
47 6D+2 -0.00057 -0.00032 0.00000 0.00002 -0.00001
|
|
48 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
49 3 H 1S -0.00594 -0.00307 0.00000 0.00002 -0.00022
|
|
50 2S -0.01060 -0.00537 0.00000 0.00007 -0.00038
|
|
51 3S -0.00537 0.00111 0.00000 0.00013 -0.00037
|
|
52 4PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
53 4PY -0.00007 -0.00013 0.00000 -0.00001 0.00000
|
|
54 4PZ -0.00038 -0.00037 0.00000 0.00000 0.00000
|
|
55 5PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
56 5PY 0.00111 0.00044 0.00000 -0.00005 0.00002
|
|
57 5PZ -0.00172 -0.00169 0.00000 0.00002 0.00000
|
|
58 6D 0 -0.00023 -0.00017 0.00000 0.00001 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 -0.00026 -0.00024 0.00000 0.00000 0.00000
|
|
61 6D+2 -0.00024 -0.00012 0.00000 0.00001 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 5PX 0.00025
|
|
42 5PY 0.00000 0.00012
|
|
43 5PZ 0.00000 -0.00004 0.00015
|
|
44 6D 0 0.00000 0.00000 0.00001 0.00000
|
|
45 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00002 -0.00002 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
48 6D-2 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
49 3 H 1S 0.00000 -0.00070 -0.00103 -0.00014 0.00000
|
|
50 2S 0.00000 -0.00111 -0.00172 -0.00023 0.00000
|
|
51 3S 0.00000 -0.00044 -0.00169 -0.00017 0.00000
|
|
52 4PX 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
53 4PY 0.00000 -0.00005 -0.00002 -0.00001 0.00000
|
|
54 4PZ 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
55 5PX 0.00025 0.00000 0.00000 0.00000 0.00002
|
|
56 5PY 0.00000 -0.00009 0.00000 -0.00001 0.00000
|
|
57 5PZ 0.00000 0.00000 0.00009 0.00001 0.00000
|
|
58 6D 0 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
59 6D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
61 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
62 6D-2 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 6D-1 0.00001
|
|
47 6D+2 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000
|
|
49 3 H 1S 0.00015 -0.00015 0.00000 0.03365
|
|
50 2S 0.00026 -0.00024 0.00000 0.05497 0.08983
|
|
51 3S 0.00024 -0.00012 0.00000 0.03300 0.05410
|
|
52 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
53 4PY 0.00000 -0.00001 0.00000 0.00150 0.00244
|
|
54 4PZ 0.00000 0.00000 0.00000 0.00083 0.00135
|
|
55 5PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
56 5PY -0.00001 -0.00002 0.00000 0.00163 0.00263
|
|
57 5PZ 0.00000 0.00000 0.00000 0.00045 0.00072
|
|
58 6D 0 0.00000 0.00000 0.00000 -0.00006 -0.00010
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 0.00000 0.00000 0.00035 0.00057
|
|
61 6D+2 0.00000 0.00000 0.00000 -0.00035 -0.00057
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 3S 0.03634
|
|
52 4PX 0.00000 0.00002
|
|
53 4PY 0.00136 0.00000 0.00007
|
|
54 4PZ 0.00066 0.00000 0.00004 0.00003
|
|
55 5PX 0.00000 0.00006 0.00000 0.00000 0.00025
|
|
56 5PY 0.00134 0.00000 0.00008 0.00005 0.00000
|
|
57 5PZ -0.00025 0.00000 0.00004 0.00004 0.00000
|
|
58 6D 0 -0.00009 0.00000 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
60 6D-1 0.00025 0.00000 0.00002 0.00001 0.00000
|
|
61 6D+2 -0.00032 0.00000 -0.00002 -0.00001 0.00000
|
|
62 6D-2 0.00000 0.00001 0.00000 0.00000 0.00003
|
|
56 57 58 59 60
|
|
56 5PY 0.00012
|
|
57 5PZ 0.00004 0.00015
|
|
58 6D 0 0.00000 0.00001 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00002 0.00002 0.00000 0.00000 0.00001
|
|
61 6D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62
|
|
61 6D+2 0.00000
|
|
62 6D-2 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 1.07827
|
|
2 2S -0.28617 1.04939
|
|
3 3S 0.02647 -0.10086 0.18763
|
|
4 4S -0.01180 0.03965 0.02282 0.00548
|
|
5 5S 0.00690 -0.02817 0.06658 0.00849 0.02368
|
|
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 0.00307 -0.01211 0.02527 0.00353 0.00957
|
|
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 -0.00677 0.02661 -0.05544 -0.00691 -0.01970
|
|
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 -0.00084 0.00324 -0.00636 -0.00073 -0.00217
|
|
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 -0.00249 0.00988 -0.02143 -0.00269 -0.00762
|
|
18 10D 0 -0.00045 0.00177 -0.00377 -0.00047 -0.00134
|
|
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 -0.00147 0.00579 -0.01177 -0.00146 -0.00418
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00043 0.00171 -0.00324 -0.00040 -0.00115
|
|
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 -0.00204 0.00806 -0.01613 -0.00199 -0.00573
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00054 -0.00213 0.00421 0.00052 0.00150
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00091 -0.00359 0.00718 0.00089 0.00255
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.00556 -0.02181 0.04645 0.00581 0.01651
|
|
36 2S 0.00858 -0.03362 0.07438 0.00938 0.02644
|
|
37 3S 0.00411 -0.01584 0.03241 0.00402 0.01151
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 4PY -0.00031 0.00120 -0.00266 -0.00033 -0.00094
|
|
40 4PZ 0.00018 -0.00067 0.00147 0.00018 0.00052
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 5PY -0.00044 0.00164 -0.00442 -0.00058 -0.00157
|
|
43 5PZ 0.00010 -0.00035 0.00143 0.00020 0.00051
|
|
44 6D 0 -0.00003 0.00009 -0.00021 -0.00003 -0.00008
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 -0.00005 0.00014 -0.00060 -0.00008 -0.00021
|
|
47 6D+2 -0.00009 0.00032 -0.00087 -0.00011 -0.00031
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3 H 1S 0.00556 -0.02181 0.04645 0.00581 0.01651
|
|
50 2S 0.00858 -0.03362 0.07438 0.00938 0.02644
|
|
51 3S 0.00411 -0.01584 0.03241 0.00402 0.01151
|
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 4PY 0.00031 -0.00120 0.00266 0.00033 0.00094
|
|
54 4PZ 0.00018 -0.00067 0.00147 0.00018 0.00052
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38 4PX 0.00000 0.00000 0.00000
|
|
39 4PY -0.00231 -0.00120 0.00000 0.00007
|
|
40 4PZ 0.00145 0.00077 0.00000 -0.00004 0.00003
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 5PY -0.00252 -0.00121 0.00000 0.00008 -0.00005
|
|
43 5PZ 0.00179 0.00097 0.00000 -0.00005 0.00003
|
|
44 6D 0 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 -0.00065 -0.00035 0.00000 0.00002 -0.00001
|
|
47 6D+2 -0.00051 -0.00025 0.00000 0.00002 -0.00001
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3 H 1S -0.01202 -0.01001 0.00000 0.00010 -0.00016
|
|
50 2S -0.02069 -0.01688 0.00000 0.00020 -0.00029
|
|
51 3S -0.01688 -0.01201 0.00000 0.00029 -0.00026
|
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 4PY -0.00020 -0.00029 0.00000 -0.00001 0.00000
|
|
54 4PZ -0.00029 -0.00026 0.00000 0.00000 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00100 0.00032 0.00000 -0.00004 0.00002
|
|
57 5PZ -0.00065 -0.00047 0.00000 0.00001 -0.00001
|
|
58 6D 0 -0.00015 -0.00008 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 -0.00018 -0.00014 0.00000 0.00000 0.00000
|
|
61 6D+2 -0.00018 -0.00005 0.00000 0.00001 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 5PX 0.00000
|
|
42 5PY 0.00000 0.00012
|
|
43 5PZ 0.00000 -0.00005 0.00004
|
|
44 6D 0 0.00000 0.00000 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00002 -0.00001 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00002 -0.00001 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3 H 1S 0.00000 -0.00064 -0.00038 -0.00009 0.00000
|
|
50 2S 0.00000 -0.00100 -0.00065 -0.00015 0.00000
|
|
51 3S 0.00000 -0.00032 -0.00047 -0.00008 0.00000
|
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 4PY 0.00000 -0.00004 -0.00001 0.00000 0.00000
|
|
54 4PZ 0.00000 -0.00002 -0.00001 0.00000 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 -0.00009 0.00002 -0.00001 0.00000
|
|
57 5PZ 0.00000 -0.00002 -0.00002 0.00000 0.00000
|
|
58 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
61 6D+2 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 6D-1 0.00001
|
|
47 6D+2 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000
|
|
49 3 H 1S 0.00010 -0.00012 0.00000 0.02998
|
|
50 2S 0.00018 -0.00018 0.00000 0.04889 0.07974
|
|
51 3S 0.00014 -0.00005 0.00000 0.02607 0.04260
|
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 4PY 0.00000 -0.00001 0.00000 0.00142 0.00231
|
|
54 4PZ 0.00000 0.00000 0.00000 0.00089 0.00145
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY -0.00001 -0.00002 0.00000 0.00156 0.00252
|
|
57 5PZ 0.00001 0.00000 0.00000 0.00109 0.00179
|
|
58 6D 0 0.00000 0.00000 0.00000 -0.00001 -0.00002
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 0.00000 0.00000 0.00040 0.00065
|
|
61 6D+2 0.00000 0.00000 0.00000 -0.00031 -0.00051
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 3S 0.02321
|
|
52 4PX 0.00000 0.00000
|
|
53 4PY 0.00120 0.00000 0.00007
|
|
54 4PZ 0.00077 0.00000 0.00004 0.00003
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00121 0.00000 0.00008 0.00005 0.00000
|
|
57 5PZ 0.00097 0.00000 0.00005 0.00003 0.00000
|
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00035 0.00000 0.00002 0.00001 0.00000
|
|
61 6D+2 -0.00025 0.00000 -0.00002 -0.00001 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 5PY 0.00012
|
|
57 5PZ 0.00005 0.00004
|
|
58 6D 0 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00002 0.00001 0.00000 0.00000 0.00001
|
|
61 6D+2 -0.00002 -0.00001 0.00000 0.00000 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62
|
|
61 6D+2 0.00000
|
|
62 6D-2 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 Si 1S 2.15787
|
|
2 2S -0.15447 2.11810
|
|
3 3S -0.00220 -0.03119 0.49033
|
|
4 4S -0.00252 0.04802 0.04598 0.01329
|
|
5 5S 0.00090 -0.02527 0.22026 0.02110 0.17923
|
|
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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.00000 -0.00011 0.01138 0.00054 0.00194
|
|
36 2S 0.00010 -0.00341 0.04295 0.00313 0.00701
|
|
37 3S 0.00007 -0.00206 0.01420 0.00091 -0.01288
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 4PY 0.00000 -0.00001 0.00052 0.00005 0.00007
|
|
40 4PZ 0.00000 -0.00001 0.00021 0.00002 0.00004
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 5PY 0.00001 -0.00038 0.00276 0.00034 0.00054
|
|
43 5PZ 0.00001 -0.00016 0.00126 0.00017 0.00058
|
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 -0.00001 0.00009 0.00002 0.00001
|
|
47 6D+2 0.00000 -0.00001 0.00008 0.00002 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3 H 1S 0.00000 -0.00011 0.01138 0.00054 0.00194
|
|
50 2S 0.00010 -0.00341 0.04295 0.00313 0.00701
|
|
51 3S 0.00007 -0.00206 0.01420 0.00091 -0.01288
|
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 4PY 0.00000 -0.00001 0.00052 0.00005 0.00007
|
|
54 4PZ 0.00000 -0.00001 0.00021 0.00002 0.00004
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00001 -0.00038 0.00276 0.00034 0.00054
|
|
57 5PZ 0.00001 -0.00016 0.00126 0.00017 0.00058
|
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 -0.00001 0.00009 0.00002 0.00001
|
|
61 6D+2 0.00000 -0.00001 0.00008 0.00002 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 1.73360
|
|
7 6PY 0.00000 1.74049
|
|
8 6PZ 0.00000 0.00000 1.72739
|
|
9 7PX -0.01299 0.00000 0.00000 0.29481
|
|
10 7PY 0.00000 -0.01316 0.00000 0.00000 0.24506
|
|
11 7PZ 0.00000 0.00000 -0.01084 0.00000 0.00000
|
|
12 8PX 0.12662 0.00000 0.00000 0.02030 0.00000
|
|
13 8PY 0.00000 0.12624 0.00000 0.00000 0.01702
|
|
14 8PZ 0.00000 0.00000 0.12834 0.00000 0.00000
|
|
15 9PX -0.00496 0.00000 0.00000 0.18724 0.00000
|
|
16 9PY 0.00000 -0.00192 0.00000 0.00000 0.05927
|
|
17 9PZ 0.00000 0.00000 -0.00256 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.00000 -0.00010 -0.00003 0.00000 0.02319
|
|
36 2S 0.00000 -0.00210 -0.00068 0.00000 0.06942
|
|
37 3S 0.00000 -0.00094 -0.00039 0.00000 0.03186
|
|
38 4PX 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
39 4PY 0.00000 -0.00001 0.00000 0.00000 0.00048
|
|
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
41 5PX -0.00005 0.00000 0.00000 0.00242 0.00000
|
|
42 5PY 0.00000 0.00003 -0.00003 0.00000 0.00052
|
|
43 5PZ 0.00000 -0.00003 0.00001 0.00000 0.00114
|
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
46 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00011
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
49 3 H 1S 0.00000 -0.00010 -0.00003 0.00000 0.02319
|
|
50 2S 0.00000 -0.00210 -0.00068 0.00000 0.06942
|
|
51 3S 0.00000 -0.00094 -0.00039 0.00000 0.03186
|
|
52 4PX 0.00000 0.00000 0.00000 0.00018 0.00000
|
|
53 4PY 0.00000 -0.00001 0.00000 0.00000 0.00048
|
|
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00033
|
|
55 5PX -0.00005 0.00000 0.00000 0.00242 0.00000
|
|
56 5PY 0.00000 0.00003 -0.00003 0.00000 0.00052
|
|
57 5PZ 0.00000 -0.00003 0.00001 0.00000 0.00114
|
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
60 6D-1 0.00000 -0.00001 0.00000 0.00000 0.00011
|
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.24016
|
|
12 8PX 0.00000 0.03874
|
|
13 8PY 0.00000 0.00000 0.03805
|
|
14 8PZ 0.01576 0.00000 0.00000 0.03807
|
|
15 9PX 0.00000 0.00707 0.00000 0.00000 0.26141
|
|
16 9PY 0.00000 0.00000 0.00224 0.00000 0.00000
|
|
17 9PZ 0.09448 0.00000 0.00000 0.00336 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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.00800 0.00000 0.00050 0.00017 0.00000
|
|
36 2S 0.02366 0.00000 0.00292 0.00096 0.00000
|
|
37 3S 0.01458 0.00000 0.00119 0.00051 0.00000
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
39 4PY 0.00026 0.00000 0.00004 0.00002 0.00000
|
|
40 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
41 5PX 0.00000 0.00010 0.00000 0.00000 0.00232
|
|
42 5PY 0.00094 0.00000 0.00010 0.00009 0.00000
|
|
43 5PZ 0.00042 0.00000 0.00011 0.00000 0.00000
|
|
44 6D 0 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
46 6D-1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
47 6D+2 0.00006 0.00000 0.00001 0.00001 0.00000
|
|
48 6D-2 0.00000 0.00001 0.00000 0.00000 0.00003
|
|
49 3 H 1S 0.00800 0.00000 0.00050 0.00017 0.00000
|
|
50 2S 0.02366 0.00000 0.00292 0.00096 0.00000
|
|
51 3S 0.01458 0.00000 0.00119 0.00051 0.00000
|
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00016
|
|
53 4PY 0.00026 0.00000 0.00004 0.00002 0.00000
|
|
54 4PZ 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
55 5PX 0.00000 0.00010 0.00000 0.00000 0.00232
|
|
56 5PY 0.00094 0.00000 0.00010 0.00009 0.00000
|
|
57 5PZ 0.00042 0.00000 0.00011 0.00000 0.00000
|
|
58 6D 0 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
60 6D-1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
61 6D+2 0.00006 0.00000 0.00001 0.00001 0.00000
|
|
62 6D-2 0.00000 0.00001 0.00000 0.00000 0.00003
|
|
16 17 18 19 20
|
|
16 9PY 0.03151
|
|
17 9PZ 0.00000 0.08318
|
|
18 10D 0 0.00000 0.00000 0.00136
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00240
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00652
|
|
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 0.00056 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00068 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00450
|
|
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 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.00762 0.00367 0.00015 0.00000 0.00431
|
|
36 2S 0.02623 0.01253 0.00036 0.00000 0.00999
|
|
37 3S 0.01773 0.01251 0.00015 0.00000 0.00304
|
|
38 4PX 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
39 4PY -0.00001 0.00004 -0.00001 0.00000 0.00004
|
|
40 4PZ 0.00004 0.00000 0.00000 0.00000 -0.00003
|
|
41 5PX 0.00000 0.00000 0.00000 -0.00020 0.00000
|
|
42 5PY -0.00006 0.00017 -0.00004 0.00000 0.00003
|
|
43 5PZ 0.00018 0.00056 -0.00010 0.00000 -0.00015
|
|
44 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
49 3 H 1S 0.00762 0.00367 0.00015 0.00000 0.00431
|
|
50 2S 0.02623 0.01253 0.00036 0.00000 0.00999
|
|
51 3S 0.01773 0.01251 0.00015 0.00000 0.00304
|
|
52 4PX 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
53 4PY -0.00001 0.00004 -0.00001 0.00000 0.00004
|
|
54 4PZ 0.00004 0.00000 0.00000 0.00000 -0.00003
|
|
55 5PX 0.00000 0.00000 0.00000 -0.00020 0.00000
|
|
56 5PY -0.00006 0.00017 -0.00004 0.00000 0.00003
|
|
57 5PZ 0.00018 0.00056 -0.00010 0.00000 -0.00015
|
|
58 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00755
|
|
22 10D-2 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00064
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00053
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00863
|
|
26 11D+2 0.00363 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.00246 0.00000 0.00008 0.00000 0.00327
|
|
36 2S 0.00562 0.00000 0.00016 0.00000 0.00673
|
|
37 3S 0.00219 0.00000 0.00004 0.00000 0.00123
|
|
38 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
39 4PY -0.00001 0.00000 0.00000 0.00000 0.00015
|
|
40 4PZ 0.00001 0.00000 0.00000 0.00000 0.00003
|
|
41 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
42 5PY -0.00010 0.00000 -0.00002 0.00000 0.00011
|
|
43 5PZ -0.00011 0.00000 -0.00004 0.00000 -0.00002
|
|
44 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3 H 1S 0.00246 0.00000 0.00008 0.00000 0.00327
|
|
50 2S 0.00562 0.00000 0.00016 0.00000 0.00673
|
|
51 3S 0.00219 0.00000 0.00004 0.00000 0.00123
|
|
52 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
53 4PY -0.00001 0.00000 0.00000 0.00000 0.00015
|
|
54 4PZ 0.00001 0.00000 0.00000 0.00000 0.00003
|
|
55 5PX 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
56 5PY -0.00010 0.00000 -0.00002 0.00000 0.00011
|
|
57 5PZ -0.00011 0.00000 -0.00004 0.00000 -0.00002
|
|
58 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00544
|
|
27 11D-2 0.00000 0.00000
|
|
28 12F 0 0.00000 0.00000 0.00021
|
|
29 12F+1 0.00000 0.00000 0.00000 0.00000
|
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 2 H 1S 0.00171 0.00000 0.00040 0.00000 0.00010
|
|
36 2S 0.00345 0.00000 0.00048 0.00000 0.00013
|
|
37 3S 0.00068 0.00000 0.00004 0.00000 0.00001
|
|
38 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 4PY 0.00006 0.00000 0.00000 0.00000 0.00001
|
|
40 4PZ 0.00003 0.00000 0.00000 0.00000 -0.00001
|
|
41 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 5PY 0.00006 0.00000 -0.00001 0.00000 0.00001
|
|
43 5PZ -0.00006 0.00000 0.00000 0.00000 -0.00002
|
|
44 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3 H 1S 0.00171 0.00000 0.00040 0.00000 0.00010
|
|
50 2S 0.00345 0.00000 0.00048 0.00000 0.00013
|
|
51 3S 0.00068 0.00000 0.00004 0.00000 0.00001
|
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 4PY 0.00006 0.00000 0.00000 0.00000 0.00001
|
|
54 4PZ 0.00003 0.00000 0.00000 0.00000 -0.00001
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00006 0.00000 -0.00001 0.00000 0.00001
|
|
57 5PZ -0.00006 0.00000 0.00000 0.00000 -0.00002
|
|
58 6D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
61 6D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12F+2 0.00056
|
|
32 12F-2 0.00000 0.00000
|
|
33 12F+3 0.00000 0.00000 0.00009
|
|
34 12F-3 0.00000 0.00000 0.00000 0.00040
|
|
35 2 H 1S 0.00105 0.00000 0.00000 0.00075 0.06363
|
|
36 2S 0.00126 0.00000 0.00000 0.00092 0.07335
|
|
37 3S 0.00010 0.00000 0.00000 0.00009 0.02206
|
|
38 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
39 4PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
40 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
41 5PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
42 5PY 0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
43 5PZ -0.00001 0.00000 0.00000 0.00002 0.00000
|
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3 H 1S 0.00105 0.00000 0.00000 0.00075 0.00000
|
|
50 2S 0.00126 0.00000 0.00000 0.00092 -0.00003
|
|
51 3S 0.00010 0.00000 0.00000 0.00009 -0.00054
|
|
52 4PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
53 4PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
54 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
55 5PX 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
56 5PY 0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
57 5PZ -0.00001 0.00000 0.00000 0.00002 0.00000
|
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 2S 0.16956
|
|
37 3S 0.07628 0.05955
|
|
38 4PX 0.00000 0.00000 0.00002
|
|
39 4PY 0.00000 0.00000 0.00000 0.00014
|
|
40 4PZ 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
41 5PX 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
42 5PY 0.00000 0.00000 0.00000 0.00010 0.00000
|
|
43 5PZ 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
44 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3 H 1S -0.00003 -0.00054 0.00000 0.00000 0.00000
|
|
50 2S -0.00070 -0.00285 0.00000 0.00000 0.00000
|
|
51 3S -0.00285 -0.00330 0.00000 -0.00001 0.00000
|
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 4PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00009 0.00011 0.00000 0.00000 0.00000
|
|
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 5PX 0.00025
|
|
42 5PY 0.00000 0.00024
|
|
43 5PZ 0.00000 0.00000 0.00020
|
|
44 6D 0 0.00000 0.00000 0.00000 0.00000
|
|
45 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 2S 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
51 3S 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 6D-1 0.00001
|
|
47 6D+2 0.00000 0.00001
|
|
48 6D-2 0.00000 0.00000 0.00000
|
|
49 3 H 1S 0.00000 0.00000 0.00000 0.06363
|
|
50 2S 0.00000 0.00000 0.00000 0.07335 0.16956
|
|
51 3S 0.00000 0.00000 0.00000 0.02206 0.07628
|
|
52 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 3S 0.05955
|
|
52 4PX 0.00000 0.00002
|
|
53 4PY 0.00000 0.00000 0.00014
|
|
54 4PZ 0.00000 0.00000 0.00000 0.00005
|
|
55 5PX 0.00000 0.00004 0.00000 0.00000 0.00025
|
|
56 5PY 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
57 5PZ 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
58 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 5PY 0.00024
|
|
57 5PZ 0.00000 0.00020
|
|
58 6D 0 0.00000 0.00000 0.00000
|
|
59 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
60 6D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
61 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62
|
|
61 6D+2 0.00001
|
|
62 6D-2 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 Si 1S 1.99997 0.99999 0.99998 0.00000
|
|
2 2S 1.94287 0.97219 0.97068 0.00151
|
|
3 3S 0.87003 0.51169 0.35834 0.15335
|
|
4 4S 0.13625 0.07541 0.06083 0.01458
|
|
5 5S 0.39085 0.26595 0.12491 0.14104
|
|
6 6PX 1.84216 0.92701 0.91516 0.01185
|
|
7 6PY 1.84534 0.92267 0.92267 0.00000
|
|
8 6PZ 1.84009 0.92421 0.91588 0.00833
|
|
9 7PX 0.49482 0.49425 0.00057 0.49368
|
|
10 7PY 0.56233 0.28117 0.28117 0.00000
|
|
11 7PZ 0.43549 0.39370 0.04179 0.35191
|
|
12 8PX 0.19295 0.10870 0.08425 0.02445
|
|
13 8PY 0.19334 0.09667 0.09667 0.00000
|
|
14 8PZ 0.18904 0.10254 0.08651 0.01603
|
|
15 9PX 0.45579 0.45579 0.00001 0.45578
|
|
16 9PY 0.19456 0.09728 0.09728 0.00000
|
|
17 9PZ 0.23747 0.22218 0.01530 0.20688
|
|
18 10D 0 0.00291 0.00254 0.00037 0.00217
|
|
19 10D+1 0.00262 0.00262 0.00000 0.00262
|
|
20 10D-1 0.04549 0.02274 0.02274 0.00000
|
|
21 10D+2 0.03126 0.02487 0.00640 0.01847
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00161 0.00138 0.00023 0.00115
|
|
24 11D+1 0.00107 0.00107 0.00000 0.00107
|
|
25 11D-1 0.03613 0.01806 0.01806 0.00000
|
|
26 11D+2 0.02092 0.01471 0.00621 0.00850
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12F 0 0.00205 0.00116 0.00089 0.00027
|
|
29 12F+1 0.00001 0.00001 0.00000 0.00001
|
|
30 12F-1 0.00052 0.00026 0.00026 0.00000
|
|
31 12F+2 0.00544 0.00284 0.00259 0.00025
|
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
|
33 12F+3 -0.00003 -0.00003 0.00000 -0.00003
|
|
34 12F-3 0.00397 0.00199 0.00199 0.00000
|
|
35 2 H 1S 0.22951 0.12062 0.10889 0.01173
|
|
36 2S 0.52752 0.27404 0.25349 0.02055
|
|
37 3S 0.23617 0.11978 0.11639 0.00339
|
|
38 4PX 0.00036 0.00036 0.00000 0.00036
|
|
39 4PY 0.00192 0.00097 0.00095 0.00002
|
|
40 4PZ 0.00079 0.00041 0.00037 0.00004
|
|
41 5PX 0.00477 0.00476 0.00001 0.00476
|
|
42 5PY 0.00563 0.00281 0.00281 0.00000
|
|
43 5PZ 0.00399 0.00299 0.00100 0.00199
|
|
44 6D 0 0.00005 0.00004 0.00001 0.00003
|
|
45 6D+1 0.00005 0.00005 0.00000 0.00005
|
|
46 6D-1 0.00026 0.00014 0.00012 0.00003
|
|
47 6D+2 0.00019 0.00010 0.00009 0.00001
|
|
48 6D-2 0.00012 0.00012 0.00000 0.00012
|
|
49 3 H 1S 0.22951 0.12062 0.10889 0.01173
|
|
50 2S 0.52752 0.27404 0.25349 0.02055
|
|
51 3S 0.23617 0.11978 0.11639 0.00339
|
|
52 4PX 0.00036 0.00036 0.00000 0.00036
|
|
53 4PY 0.00192 0.00097 0.00095 0.00002
|
|
54 4PZ 0.00079 0.00041 0.00037 0.00004
|
|
55 5PX 0.00477 0.00476 0.00001 0.00476
|
|
56 5PY 0.00563 0.00281 0.00281 0.00000
|
|
57 5PZ 0.00399 0.00299 0.00100 0.00199
|
|
58 6D 0 0.00005 0.00004 0.00001 0.00003
|
|
59 6D+1 0.00005 0.00005 0.00000 0.00005
|
|
60 6D-1 0.00026 0.00014 0.00012 0.00003
|
|
61 6D+2 0.00019 0.00010 0.00009 0.00001
|
|
62 6D-2 0.00012 0.00012 0.00000 0.00012
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 Si 13.208702 0.384312 0.384312
|
|
2 H 0.384312 0.637433 -0.010408
|
|
3 H 0.384312 -0.010408 0.637433
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 Si 1.961891 -0.024011 -0.024011
|
|
2 H -0.024011 0.059279 0.007796
|
|
3 H -0.024011 0.007796 0.059279
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 Si 0.022674 1.913870
|
|
2 H -0.011337 0.043065
|
|
3 H -0.011337 0.043065
|
|
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>= 50.2213
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.1154 Tot= 0.1154
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.5924 YY= -15.3145 ZZ= -15.1090
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -0.9205 YY= 0.3575 ZZ= 0.5630
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.6227 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.7847 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.7100 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -33.1043 YYYY= -44.3161 ZZZZ= -32.6276 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -13.2492 XXZZ= -11.1116 YYZZ= -12.4288
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.017445816410D+01 E-N=-7.119976688247D+02 KE= 2.900087240737D+02
|
|
Symmetry A1 KE= 2.385771301311D+02
|
|
Symmetry A2 KE= 8.412372963465D-34
|
|
Symmetry B1 KE= 2.534194642638D+01
|
|
Symmetry B2 KE= 2.608964751616D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -68.800750 92.241649
|
|
2 (A1)--O -6.150341 13.245095
|
|
3 (B2)--O -4.261670 12.202841
|
|
4 (A1)--O -4.258072 12.194929
|
|
5 (B1)--O -4.250244 12.203300
|
|
6 (A1)--O -0.727310 1.049869
|
|
7 (B2)--O -0.514935 0.841983
|
|
8 (A1)--O -0.390467 1.114044
|
|
9 (B1)--O -0.304155 0.935347
|
|
10 (A1)--V 0.137130 0.609611
|
|
11 (B2)--V 0.145665 0.431849
|
|
12 (A1)--V 0.250769 0.627157
|
|
13 (B2)--V 0.296244 0.643324
|
|
14 (A2)--V 0.309476 0.582537
|
|
15 (A1)--V 0.310913 0.586658
|
|
16 (B1)--V 0.313753 0.583087
|
|
17 (A1)--V 0.339412 0.995643
|
|
18 (B1)--V 0.359004 1.062509
|
|
19 (B2)--V 0.434213 0.963034
|
|
20 (A1)--V 0.443494 0.924988
|
|
21 (A1)--V 0.593746 1.257135
|
|
22 (B2)--V 0.726671 1.376020
|
|
23 (B2)--V 0.863097 1.088479
|
|
24 (B1)--V 0.939283 1.200030
|
|
25 (A2)--V 0.949331 1.183836
|
|
26 (A1)--V 1.085124 1.440301
|
|
27 (B2)--V 1.138335 1.662798
|
|
28 (A1)--V 1.147696 1.696761
|
|
29 (A1)--V 1.162213 1.863614
|
|
30 (B1)--V 1.163651 1.938195
|
|
31 (A2)--V 1.170058 1.944042
|
|
32 (B1)--V 1.186792 1.537259
|
|
33 (A1)--V 1.280527 1.636015
|
|
34 (B2)--V 1.334718 1.782367
|
|
35 (A1)--V 1.415875 1.848408
|
|
36 (B1)--V 1.452884 1.806141
|
|
37 (A2)--V 1.498317 1.788908
|
|
38 (B2)--V 1.616534 1.935516
|
|
39 (A1)--V 1.662338 3.688352
|
|
40 (B2)--V 1.768851 3.118470
|
|
41 (A1)--V 2.381333 8.148200
|
|
42 (B1)--V 2.469631 8.731469
|
|
43 (B2)--V 2.605104 5.757080
|
|
44 (A1)--V 2.729772 4.718352
|
|
45 (B2)--V 3.184747 7.119076
|
|
46 (A1)--V 3.415463 6.935679
|
|
47 (A2)--V 3.483429 3.757193
|
|
48 (B2)--V 3.532912 3.828483
|
|
49 (A1)--V 3.602018 4.266913
|
|
50 (B1)--V 3.608507 3.899481
|
|
51 (A1)--V 3.781580 4.400809
|
|
52 (B1)--V 3.821966 4.270396
|
|
53 (A2)--V 3.846542 4.329170
|
|
54 (B2)--V 3.926307 4.472036
|
|
55 (B2)--V 4.170887 4.771196
|
|
56 (B1)--V 4.210070 4.661441
|
|
57 (A1)--V 4.222572 4.836238
|
|
58 (A2)--V 4.245877 4.687403
|
|
59 (B2)--V 4.344972 4.812928
|
|
60 (A1)--V 4.383443 5.030035
|
|
61 (B2)--V 4.946025 5.670967
|
|
62 (A1)--V 4.972139 5.748727
|
|
Total kinetic energy from orbitals= 2.920581152480D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 Si(29) 1.05433 -468.50459 -167.17408 -156.27631
|
|
2 H(1) 0.01997 44.63585 15.92718 14.88892
|
|
3 H(1) 0.01997 44.63585 15.92718 14.88892
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 1.060055 -1.367833 0.307778
|
|
2 Atom -0.006835 0.012733 -0.005898
|
|
3 Atom -0.006835 0.012733 -0.005898
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 -0.027923
|
|
3 Atom 0.000000 0.000000 0.027923
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa -1.3678 145.105 51.777 48.402 0.0000 1.0000 0.0000
|
|
1 Si(29) Bbb 0.3078 -32.650 -11.650 -10.891 0.0000 0.0000 1.0000
|
|
Bcc 1.0601 -112.455 -40.127 -37.511 1.0000 0.0000 0.0000
|
|
|
|
Baa -0.0260 -13.882 -4.953 -4.631 0.0000 0.5846 0.8113
|
|
2 H(1) Bbb -0.0068 -3.647 -1.301 -1.216 1.0000 0.0000 0.0000
|
|
Bcc 0.0329 17.529 6.255 5.847 0.0000 0.8113 -0.5846
|
|
|
|
Baa -0.0260 -13.882 -4.953 -4.631 0.0000 -0.5846 0.8113
|
|
3 H(1) Bbb -0.0068 -3.647 -1.301 -1.216 1.0000 0.0000 0.0000
|
|
Bcc 0.0329 17.529 6.255 5.847 0.0000 0.8113 0.5846
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Wed Mar 27 06:32:02 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\H2Si1(3)\LOOS\27-Mar-2019
|
|
\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,3\Si\X,1,1.\H,1,1.486
|
|
56291,2,59.20730743\H,1,1.48656291,2,59.20730743,3,180.,0\\Version=ES6
|
|
4L-G09RevD.01\State=3-B1\HF=-290.0216454\MP2=-290.1134469\MP3=-290.130
|
|
9059\PUHF=-290.0216454\PMP2-0=-290.1134469\MP4SDQ=-290.1343786\CCSD=-2
|
|
90.1355815\CCSD(T)=-290.1387621\RMSD=1.420e-09\PG=C02V [C2(Si1),SGV(H2
|
|
)]\\@
|
|
|
|
|
|
The mind is not a vessel to be filled but a fire to be kindled.
|
|
-- Plutarch
|
|
Job cpu time: 0 days 0 hours 0 minutes 28.8 seconds.
|
|
File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Wed Mar 27 06:32:02 2019.
|