6419 lines
426 KiB
Plaintext
6419 lines
426 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=benzene_CCSDT.inp
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Output=benzene_CCSDT.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145070/Gau-5676.inp" -scrdir="/mnt/beegfs/tmpdir/1145070/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5677.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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3-Nov-2020
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******************************************
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%nproc=8
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Will use up to 8 processors via shared memory.
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-----------------------------------
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#p CCSD(T)/cc-pvdz pop=full unit=au
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-----------------------------------
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1/20=1,38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,11=9,16=1,25=1,30=1/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/6=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 Tue Nov 3 17:09:35 2020, MaxMem= 0 cpu: 0.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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-------
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benzene
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-------
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C 0. 2.63145 0.
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C -2.2789 1.31572 0.
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C -2.2789 -1.31572 0.
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C 0. -2.63145 0.
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C 2.2789 -1.31572 0.
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C 2.2789 1.31572 0.
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H -4.04726 2.33669 0.
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H -4.04726 -2.33669 0.
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H 0. -4.67337 0.
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H 4.04726 -2.33669 0.
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H 4.04726 2.33669 0.
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H 0. 4.67337 0.
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NAtoms= 12 NQM= 12 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 4 5 6 7 8 9 10
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IAtWgt= 12 12 12 12 12 12 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 0 0 0 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Atom 11 12
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IAtWgt= 1 1
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AtmWgt= 1.0078250 1.0078250
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NucSpn= 1 1
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AtZEff= 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000
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NMagM= 2.7928460 2.7928460
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AtZNuc= 1.0000000 1.0000000
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Leave Link 101 at Tue Nov 3 17:09:36 2020, MaxMem= 33554432 cpu: 0.5
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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 6 0 0.000000 1.392503 0.000000
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2 6 0 -1.205943 0.696252 0.000000
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3 6 0 -1.205943 -0.696252 0.000000
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4 6 0 0.000000 -1.392503 0.000000
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5 6 0 1.205943 -0.696252 0.000000
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6 6 0 1.205943 0.696252 0.000000
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7 1 0 -2.141717 1.236521 0.000000
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8 1 0 -2.141717 -1.236521 0.000000
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9 1 0 0.000000 -2.473041 0.000000
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10 1 0 2.141717 -1.236521 0.000000
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11 1 0 2.141717 1.236521 0.000000
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12 1 0 0.000000 2.473041 0.000000
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 C 1.392503 0.000000
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3 C 2.411886 1.392503 0.000000
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4 C 2.785006 2.411886 1.392503 0.000000
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5 C 2.411886 2.785006 2.411886 1.392503 0.000000
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6 C 1.392503 2.411886 2.785006 2.411886 1.392503
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7 H 2.147389 1.080538 2.147389 3.390976 3.865545
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8 H 3.390976 2.147389 1.080538 2.147389 3.390976
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9 H 3.865545 3.390976 2.147389 1.080538 2.147389
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10 H 3.390976 3.865545 3.390976 2.147389 1.080538
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11 H 2.147389 3.390976 3.865545 3.390976 2.147389
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12 H 1.080538 2.147389 3.390976 3.865545 3.390976
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6 7 8 9 10
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6 C 0.000000
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7 H 3.390976 0.000000
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8 H 3.865545 2.473041 0.000000
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9 H 3.390976 4.283434 2.473041 0.000000
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10 H 2.147389 4.946083 4.283434 2.473041 0.000000
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11 H 1.080538 4.283434 4.946083 4.283434 2.473041
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12 H 2.147389 2.473041 4.283434 4.946083 4.283434
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11 12
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11 H 0.000000
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12 H 2.473041 0.000000
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Stoichiometry C6H6
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Framework group D6H[3C2'(HC.CH)]
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Deg. of freedom 2
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Full point group D6H NOp 24
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Largest Abelian subgroup D2H NOp 8
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Largest concise Abelian subgroup D2 NOp 4
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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 6 0 0.000000 1.392503 0.000000
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2 6 0 1.205943 0.696252 0.000000
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3 6 0 1.205943 -0.696252 0.000000
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4 6 0 0.000000 -1.392503 0.000000
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5 6 0 -1.205943 -0.696252 0.000000
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6 6 0 -1.205943 0.696252 0.000000
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7 1 0 2.141717 1.236521 0.000000
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8 1 0 2.141717 -1.236521 0.000000
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9 1 0 0.000000 -2.473041 0.000000
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10 1 0 -2.141717 -1.236521 0.000000
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11 1 0 -2.141717 1.236521 0.000000
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12 1 0 0.000000 2.473041 0.000000
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---------------------------------------------------------------------
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Rotational constants (GHZ): 5.7235794 5.7235794 2.8617897
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Leave Link 202 at Tue Nov 3 17:09:37 2020, MaxMem= 33554432 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVDZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 12 primitive shells out of 162 were deleted.
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There are 26 symmetry adapted cartesian basis functions of AG symmetry.
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There are 19 symmetry adapted cartesian basis functions of B1G symmetry.
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There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
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There are 9 symmetry adapted cartesian basis functions of B3G symmetry.
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There are 6 symmetry adapted cartesian basis functions of AU symmetry.
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There are 9 symmetry adapted cartesian basis functions of B1U symmetry.
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There are 26 symmetry adapted cartesian basis functions of B2U symmetry.
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There are 19 symmetry adapted cartesian basis functions of B3U symmetry.
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There are 24 symmetry adapted basis functions of AG symmetry.
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There are 18 symmetry adapted basis functions of B1G symmetry.
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There are 6 symmetry adapted basis functions of B2G symmetry.
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There are 9 symmetry adapted basis functions of B3G symmetry.
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There are 6 symmetry adapted basis functions of AU symmetry.
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There are 9 symmetry adapted basis functions of B1U symmetry.
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There are 24 symmetry adapted basis functions of B2U symmetry.
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There are 18 symmetry adapted basis functions of B3U symmetry.
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114 basis functions, 240 primitive gaussians, 120 cartesian basis functions
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21 alpha electrons 21 beta electrons
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nuclear repulsion energy 203.8798192295 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= 12 NActive= 12 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 1 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Nov 3 17:09:37 2020, MaxMem= 33554432 cpu: 0.4
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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= 114 RedAO= T EigKep= 3.02D-04 NBF= 24 18 6 9 6 9 24 18
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NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 24 18 6 9 6 9 24 18
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Leave Link 302 at Tue Nov 3 17:10:53 2020, MaxMem= 33554432 cpu: 74.9
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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 Tue Nov 3 17:10:55 2020, MaxMem= 33554432 cpu: 1.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -231.077043165512
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U)
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(E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U)
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(A2U) (E2G) (E2G) (E1G) (E1G)
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Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G)
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(B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (A2U)
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(B1U) (A1G) (E2G) (E2G) (E1U) (E1U) (A2G) (E1G)
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(E1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B2G)
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(B1U) (A1G) (A2U) (A2G) (E1U) (E1U) (B1G) (E1G)
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(E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B1U)
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(A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B2G)
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(E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (E1U)
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(E1U) (B1U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G)
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(B2U) (A2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U)
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(B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U)
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(B1U) (A2G) (E2G) (E2G) (B1U)
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The electronic state of the initial guess is 1-A1G.
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Leave Link 401 at Tue Nov 3 17:11:51 2020, MaxMem= 33554432 cpu: 56.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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Closed 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 ints in memory in symmetry-blocked form, NReq=24406586.
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IVT= 65234 IEndB= 65234 NGot= 33554432 MDV= 30635251
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LenX= 30635251 LenY= 30620410
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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= 6555 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= -230.472762441619
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DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -230.472762441619 IErMin= 1 ErrMin= 4.77D-02
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ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-01 BMatP= 2.57D-01
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IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-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= 0.441 Goal= None Shift= 0.000
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GapD= 0.441 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=7.04D-03 MaxDP=8.07D-02 OVMax= 1.32D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -230.685890199330 Delta-E= -0.213127757710 Rises=F Damp=F
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DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
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NSaved= 2 IEnMin= 2 EnMin= -230.685890199330 IErMin= 2 ErrMin= 1.87D-02
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ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.57D-02 BMatP= 2.57D-01
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IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
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Coeff-Com: 0.220D+00 0.780D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.179D+00 0.821D+00
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Gap= 0.480 Goal= None Shift= 0.000
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RMSDP=1.63D-03 MaxDP=1.83D-02 DE=-2.13D-01 OVMax= 4.18D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -230.720258878989 Delta-E= -0.034368679660 Rises=F Damp=F
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DIIS: error= 4.90D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -230.720258878989 IErMin= 3 ErrMin= 4.90D-03
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ErrMax= 4.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.88D-03 BMatP= 3.57D-02
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IDIUse=3 WtCom= 9.51D-01 WtEn= 4.90D-02
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Coeff-Com: -0.216D-01 0.143D+00 0.879D+00
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Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.205D-01 0.136D+00 0.885D+00
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=3.42D-04 MaxDP=4.06D-03 DE=-3.44D-02 OVMax= 1.06D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -230.722207673461 Delta-E= -0.001948794472 Rises=F Damp=F
|
|
DIIS: error= 6.13D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -230.722207673461 IErMin= 4 ErrMin= 6.13D-04
|
|
ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-05 BMatP= 1.88D-03
|
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03
|
|
Coeff-Com: -0.298D-02-0.209D-01-0.252D-01 0.105D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.296D-02-0.207D-01-0.251D-01 0.105D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=8.87D-05 MaxDP=7.46D-04 DE=-1.95D-03 OVMax= 1.59D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -230.722242949659 Delta-E= -0.000035276198 Rises=F Damp=F
|
|
DIIS: error= 1.42D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -230.722242949659 IErMin= 5 ErrMin= 1.42D-04
|
|
ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-07 BMatP= 2.05D-05
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
|
|
Coeff-Com: 0.119D-02-0.260D-02-0.295D-01-0.194D+00 0.123D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.118D-02-0.259D-02-0.295D-01-0.194D+00 0.122D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=2.45D-05 MaxDP=2.21D-04 DE=-3.53D-05 OVMax= 4.80D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -230.722244975861 Delta-E= -0.000002026202 Rises=F Damp=F
|
|
DIIS: error= 7.26D-06 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -230.722244975861 IErMin= 6 ErrMin= 7.26D-06
|
|
ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.35D-09 BMatP= 9.34D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01
|
|
Coeff: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=2.25D-06 MaxDP=2.65D-05 DE=-2.03D-06 OVMax= 3.21D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -230.722244985590 Delta-E= -0.000000009729 Rises=F Damp=F
|
|
DIIS: error= 6.60D-07 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -230.722244985590 IErMin= 7 ErrMin= 6.60D-07
|
|
ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-11 BMatP= 4.35D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00
|
|
Coeff-Com: 0.126D+01
|
|
Coeff: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00
|
|
Coeff: 0.126D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=1.65D-07 MaxDP=1.83D-06 DE=-9.73D-09 OVMax= 3.10D-06
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -230.722244985705 Delta-E= -0.000000000115 Rises=F Damp=F
|
|
DIIS: error= 8.68D-08 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -230.722244985705 IErMin= 8 ErrMin= 8.68D-08
|
|
ErrMax= 8.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-13 BMatP= 5.04D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01
|
|
Coeff-Com: -0.242D+00 0.120D+01
|
|
Coeff: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01
|
|
Coeff: -0.242D+00 0.120D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=1.30D-08 MaxDP=1.89D-07 DE=-1.15D-10 OVMax= 3.27D-07
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -230.722244985703 Delta-E= 0.000000000002 Rises=F Damp=F
|
|
DIIS: error= 1.32D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 8 EnMin= -230.722244985705 IErMin= 9 ErrMin= 1.32D-08
|
|
ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-14 BMatP= 6.58D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02
|
|
Coeff-Com: 0.374D-01-0.297D+00 0.126D+01
|
|
Coeff: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02
|
|
Coeff: 0.374D-01-0.297D+00 0.126D+01
|
|
Gap= 0.472 Goal= None Shift= 0.000
|
|
RMSDP=1.91D-09 MaxDP=2.57D-08 DE= 1.76D-12 OVMax= 5.76D-08
|
|
|
|
SCF Done: E(RHF) = -230.722244986 A.U. after 9 cycles
|
|
NFock= 9 Conv=0.19D-08 -V/T= 2.0008
|
|
KE= 2.305483642672D+02 PE=-9.446987345739D+02 EE= 2.795483060915D+02
|
|
Leave Link 502 at Tue Nov 3 17:20:16 2020, MaxMem= 33554432 cpu: 504.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 1.10D-04
|
|
Largest core mixing into a valence orbital is 5.08D-05
|
|
Range of M.O.s used for correlation: 7 114
|
|
NBasis= 114 NAE= 21 NBE= 21 NFC= 6 NFV= 0
|
|
NROrb= 108 NOA= 15 NOB= 15 NVA= 93 NVB= 93
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.12852847D+02
|
|
|
|
Leave Link 801 at Tue Nov 3 17:20:21 2020, MaxMem= 33554432 cpu: 5.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Closed-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 15 LenV= 33067012
|
|
LASXX= 1116214 LTotXX= 1116214 LenRXX= 2269356
|
|
LTotAB= 1153142 MaxLAS= 3525120 LenRXY= 0
|
|
NonZer= 3385570 LenScr= 5767168 LnRSAI= 3525120
|
|
LnScr1= 5898240 LExtra= 0 Total= 17459884
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=0 Pass 1: I= 1 to 15.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.4121735471D-01 E2= -0.1026287209D+00
|
|
alpha-beta T2 = 0.2154724210D+00 E2= -0.5770746358D+00
|
|
beta-beta T2 = 0.4121735471D-01 E2= -0.1026287209D+00
|
|
ANorm= 0.1139257271D+01
|
|
E2 = -0.7823320776D+00 EUMP2 = -0.23150457706333D+03
|
|
Leave Link 804 at Tue Nov 3 17:26:48 2020, MaxMem= 33554432 cpu: 386.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 6 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using DD3R+UMP44R for 1st iteration, S=T.
|
|
Using DD4RQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=24344054.
|
|
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= 6555 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= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
MP4(R+Q)= 0.22165734D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 1.5870677D+00 conv= 1.00D-05.
|
|
RLE energy= -0.7943245748
|
|
E3= -0.34055065D-01 EUMP3= -0.23153863213D+03
|
|
E4(DQ)= 0.15702246D-02 UMP4(DQ)= -0.23153706190D+03
|
|
E4(SDQ)= -0.39562444D-02 UMP4(SDQ)= -0.23154258837D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.79414352 E(Corr)= -231.51638851
|
|
NORM(A)= 0.11424394D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.9453143D-01 conv= 1.00D-05.
|
|
RLE energy= -0.8203235099
|
|
DE(Corr)= -0.81714171 E(CORR)= -231.53938670 Delta=-2.30D-02
|
|
NORM(A)= 0.11551503D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.5821022D-01 conv= 1.00D-05.
|
|
RLE energy= -0.8212692429
|
|
DE(Corr)= -0.81952265 E(CORR)= -231.54176764 Delta=-2.38D-03
|
|
NORM(A)= 0.11573555D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.9746195D-02 conv= 1.00D-05.
|
|
RLE energy= -0.8217201965
|
|
DE(Corr)= -0.82152134 E(CORR)= -231.54376633 Delta=-2.00D-03
|
|
NORM(A)= 0.11583416D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.5224433D-02 conv= 1.00D-05.
|
|
RLE energy= -0.8218162281
|
|
DE(Corr)= -0.82176030 E(CORR)= -231.54400529 Delta=-2.39D-04
|
|
NORM(A)= 0.11585396D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.4562817D-03 conv= 1.00D-05.
|
|
RLE energy= -0.8217713050
|
|
DE(Corr)= -0.82178806 E(CORR)= -231.54403304 Delta=-2.78D-05
|
|
NORM(A)= 0.11585382D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.3925846D-03 conv= 1.00D-05.
|
|
RLE energy= -0.8217873760
|
|
DE(Corr)= -0.82178914 E(CORR)= -231.54403413 Delta=-1.09D-06
|
|
NORM(A)= 0.11585473D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 4.0134802D-04 conv= 1.00D-05.
|
|
RLE energy= -0.8217870811
|
|
DE(Corr)= -0.82178740 E(CORR)= -231.54403239 Delta= 1.74D-06
|
|
NORM(A)= 0.11585475D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.1987106D-04 conv= 1.00D-05.
|
|
RLE energy= -0.8217883790
|
|
DE(Corr)= -0.82178843 E(CORR)= -231.54403342 Delta=-1.03D-06
|
|
NORM(A)= 0.11585483D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 3.7579207D-05 conv= 1.00D-05.
|
|
RLE energy= -0.8217885962
|
|
DE(Corr)= -0.82178851 E(CORR)= -231.54403350 Delta=-7.73D-08
|
|
NORM(A)= 0.11585485D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 1.3725894D-05 conv= 1.00D-05.
|
|
RLE energy= -0.8217887259
|
|
DE(Corr)= -0.82178869 E(CORR)= -231.54403367 Delta=-1.76D-07
|
|
NORM(A)= 0.11585487D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 240
|
|
NAB= 120 NAA= 0 NBB= 0.
|
|
Norm of the A-vectors is 5.5103589D-06 conv= 1.00D-05.
|
|
RLE energy= -0.8217887722
|
|
DE(Corr)= -0.82178875 E(CORR)= -231.54403373 Delta=-5.87D-08
|
|
NORM(A)= 0.11585488D+01
|
|
CI/CC converged in 12 iterations to DelEn=-5.87D-08 Conv= 1.00D-07 ErrA1= 5.51D-06 Conv= 1.00D-05
|
|
Largest amplitude= 8.86D-02
|
|
IPart= 1 IA= 6 10.52% done.
|
|
IPart= 1 IA= 11 20.45% done.
|
|
IPart= 1 IA= 17 31.60% done.
|
|
IPart= 1 IA= 22 40.25% done.
|
|
IPart= 1 IA= 29 51.38% done.
|
|
IPart= 1 IA= 35 60.00% done.
|
|
IPart= 1 IA= 43 70.20% done.
|
|
IPart= 1 IA= 53 80.83% done.
|
|
IPart= 1 IA= 65 90.51% done.
|
|
Time for triples= 1926.23 seconds.
|
|
T4(CCSD)= -0.36436082D-01
|
|
T5(CCSD)= 0.69590002D-03
|
|
CCSD(T)= -0.23157977391D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Tue Nov 3 21:04:17 2020, MaxMem= 33554432 cpu: 13049.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U)
|
|
(E1U) (E2G) (E2G) (A1G) (B1U) (B2U) (E1U) (E1U)
|
|
(A2U) (E2G) (E2G) (E1G) (E1G)
|
|
Virtual (E2U) (E2U) (A1G) (E1U) (E1U) (E2G) (E2G) (B1U)
|
|
(B2G) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (B1U)
|
|
(A2U) (A1G) (E1G) (E1G) (E1U) (E1U) (A2G) (E2G)
|
|
(E2G) (E2U) (E2U) (E1U) (E1U) (E2G) (E2G) (B2G)
|
|
(B1U) (A1G) (A2U) (E1U) (E1U) (A2G) (B1G) (E2G)
|
|
(E2G) (E1G) (E1G) (E1U) (E1U) (B1U) (E2U) (E2U)
|
|
(A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (B2G) (A1G)
|
|
(E2G) (E2G) (E1U) (E1U) (A2U) (E1G) (E1G) (E1U)
|
|
(E1U) (B1U) (E1G) (E1G) (B2U) (E1U) (E1U) (A2G)
|
|
(E2G) (E2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U)
|
|
(B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U)
|
|
(B1U) (A2G) (E2G) (E2G) (B1U)
|
|
The electronic state is 1-A1G.
|
|
Alpha occ. eigenvalues -- -11.23791 -11.23735 -11.23735 -11.23614 -11.23614
|
|
Alpha occ. eigenvalues -- -11.23555 -1.14950 -1.01378 -1.01378 -0.82231
|
|
Alpha occ. eigenvalues -- -0.82231 -0.70696 -0.64170 -0.61581 -0.58527
|
|
Alpha occ. eigenvalues -- -0.58527 -0.49978 -0.49114 -0.49114 -0.33384
|
|
Alpha occ. eigenvalues -- -0.33384
|
|
Alpha virt. eigenvalues -- 0.13791 0.13791 0.18298 0.22026 0.22026
|
|
Alpha virt. eigenvalues -- 0.25610 0.25610 0.27326 0.35200 0.43831
|
|
Alpha virt. eigenvalues -- 0.43831 0.47077 0.47077 0.58477 0.59019
|
|
Alpha virt. eigenvalues -- 0.67626 0.68018 0.71289 0.73158 0.73158
|
|
Alpha virt. eigenvalues -- 0.74160 0.74160 0.74484 0.74520 0.74520
|
|
Alpha virt. eigenvalues -- 0.82319 0.82319 0.85362 0.85362 0.89030
|
|
Alpha virt. eigenvalues -- 0.89030 0.91105 0.99013 0.99844 1.04847
|
|
Alpha virt. eigenvalues -- 1.10718 1.10718 1.12799 1.15284 1.20436
|
|
Alpha virt. eigenvalues -- 1.20436 1.24604 1.24604 1.24710 1.24710
|
|
Alpha virt. eigenvalues -- 1.31564 1.32104 1.32104 1.47222 1.51707
|
|
Alpha virt. eigenvalues -- 1.51707 1.71994 1.74507 1.74507 1.76904
|
|
Alpha virt. eigenvalues -- 1.81548 1.87326 1.87326 1.90158 1.90158
|
|
Alpha virt. eigenvalues -- 1.90165 1.95423 1.95423 1.96556 1.96556
|
|
Alpha virt. eigenvalues -- 1.96565 2.09410 2.09410 2.12911 2.15041
|
|
Alpha virt. eigenvalues -- 2.15041 2.16912 2.17161 2.17161 2.27069
|
|
Alpha virt. eigenvalues -- 2.27069 2.28899 2.28899 2.33558 2.50323
|
|
Alpha virt. eigenvalues -- 2.56884 2.71600 2.76994 2.76994 2.79937
|
|
Alpha virt. eigenvalues -- 2.79937 2.97616 2.97616 3.00835 3.14483
|
|
Alpha virt. eigenvalues -- 3.28855 3.28855 4.04719
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1G)--O (E1U)--O (E1U)--O (E2G)--O (E2G)--O
|
|
Eigenvalues -- -11.23791 -11.23735 -11.23735 -11.23614 -11.23614
|
|
1 1 C 1S 0.40698 0.57569 0.00000 0.57587 0.00000
|
|
2 2S 0.00710 0.01047 0.00000 0.01073 0.00000
|
|
3 3S -0.00187 -0.00466 0.00000 -0.00658 0.00000
|
|
4 4PX 0.00000 0.00000 -0.00005 0.00000 -0.00007
|
|
5 4PY 0.00009 0.00005 0.00000 0.00005 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00152 0.00000 0.00071
|
|
8 5PY -0.00024 0.00037 0.00000 0.00153 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.00006 -0.00008 0.00000 -0.00052 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 -0.00009 -0.00007 0.00000 -0.00006 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00001 0.00000 0.00014
|
|
15 2 C 1S 0.40698 0.28784 0.49856 -0.28794 0.49872
|
|
16 2S 0.00710 0.00523 0.00907 -0.00537 0.00930
|
|
17 3S -0.00187 -0.00233 -0.00404 0.00329 -0.00570
|
|
18 4PX 0.00008 0.00004 0.00003 0.00001 0.00005
|
|
19 4PY 0.00004 -0.00002 0.00004 -0.00006 -0.00001
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -0.00021 -0.00050 0.00066 -0.00097 0.00097
|
|
22 5PY -0.00012 0.00124 -0.00050 0.00015 0.00097
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.00006 -0.00004 -0.00007 0.00026 -0.00045
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00004 0.00001 0.00003 -0.00012 -0.00003
|
|
28 6D-2 0.00008 0.00003 0.00005 0.00003 0.00008
|
|
29 3 C 1S 0.40698 -0.28784 0.49856 -0.28794 -0.49872
|
|
30 2S 0.00710 -0.00523 0.00907 -0.00537 -0.00930
|
|
31 3S -0.00187 0.00233 -0.00404 0.00329 0.00570
|
|
32 4PX 0.00008 -0.00004 0.00003 0.00001 -0.00005
|
|
33 4PY -0.00004 -0.00002 -0.00004 0.00006 -0.00001
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX -0.00021 0.00050 0.00066 -0.00097 -0.00097
|
|
36 5PY 0.00012 0.00124 0.00050 -0.00015 0.00097
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.00006 0.00004 -0.00007 0.00026 0.00045
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.00004 -0.00001 0.00003 -0.00012 0.00003
|
|
42 6D-2 -0.00008 0.00003 -0.00005 -0.00003 0.00008
|
|
43 4 C 1S 0.40698 -0.57569 0.00000 0.57587 0.00000
|
|
44 2S 0.00710 -0.01047 0.00000 0.01073 0.00000
|
|
45 3S -0.00187 0.00466 0.00000 -0.00658 0.00000
|
|
46 4PX 0.00000 0.00000 -0.00005 0.00000 0.00007
|
|
47 4PY -0.00009 0.00005 0.00000 -0.00005 0.00000
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.00152 0.00000 -0.00071
|
|
50 5PY 0.00024 0.00037 0.00000 -0.00153 0.00000
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 -0.00006 0.00008 0.00000 -0.00052 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.00009 0.00007 0.00000 -0.00006 0.00000
|
|
56 6D-2 0.00000 0.00000 -0.00001 0.00000 0.00014
|
|
57 5 C 1S 0.40698 -0.28784 -0.49856 -0.28794 0.49872
|
|
58 2S 0.00710 -0.00523 -0.00907 -0.00537 0.00930
|
|
59 3S -0.00187 0.00233 0.00404 0.00329 -0.00570
|
|
60 4PX -0.00008 0.00004 0.00003 -0.00001 -0.00005
|
|
61 4PY -0.00004 -0.00002 0.00004 0.00006 0.00001
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00021 -0.00050 0.00066 0.00097 -0.00097
|
|
64 5PY 0.00012 0.00124 -0.00050 -0.00015 -0.00097
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 -0.00006 0.00004 0.00007 0.00026 -0.00045
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00004 -0.00001 -0.00003 -0.00012 -0.00003
|
|
70 6D-2 0.00008 -0.00003 -0.00005 0.00003 0.00008
|
|
71 6 C 1S 0.40698 0.28784 -0.49856 -0.28794 -0.49872
|
|
72 2S 0.00710 0.00523 -0.00907 -0.00537 -0.00930
|
|
73 3S -0.00187 -0.00233 0.00404 0.00329 0.00570
|
|
74 4PX -0.00008 -0.00004 0.00003 -0.00001 0.00005
|
|
75 4PY 0.00004 -0.00002 -0.00004 -0.00006 0.00001
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX 0.00021 0.00050 0.00066 0.00097 0.00097
|
|
78 5PY -0.00012 0.00124 0.00050 0.00015 -0.00097
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 -0.00006 -0.00004 0.00007 0.00026 0.00045
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 0.00004 0.00001 -0.00003 -0.00012 0.00003
|
|
84 6D-2 -0.00008 -0.00003 0.00005 -0.00003 0.00008
|
|
85 7 H 1S -0.00014 -0.00008 -0.00015 0.00018 -0.00032
|
|
86 2S 0.00071 0.00031 0.00054 -0.00013 0.00023
|
|
87 3PX 0.00012 0.00011 0.00018 -0.00017 0.00030
|
|
88 3PY 0.00007 0.00006 0.00011 -0.00011 0.00017
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S -0.00014 0.00008 -0.00015 0.00018 0.00032
|
|
91 2S 0.00071 -0.00031 0.00054 -0.00013 -0.00023
|
|
92 3PX 0.00012 -0.00011 0.00018 -0.00017 -0.00030
|
|
93 3PY -0.00007 0.00006 -0.00011 0.00011 0.00017
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S -0.00014 0.00017 0.00000 -0.00037 0.00000
|
|
96 2S 0.00071 -0.00062 0.00000 0.00026 0.00000
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
98 3PY -0.00013 0.00024 0.00000 -0.00040 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S -0.00014 0.00008 0.00015 0.00018 -0.00032
|
|
101 2S 0.00071 -0.00031 -0.00054 -0.00013 0.00023
|
|
102 3PX -0.00012 0.00011 0.00018 0.00017 -0.00030
|
|
103 3PY -0.00007 0.00006 0.00011 0.00011 -0.00017
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 11 H 1S -0.00014 -0.00008 0.00015 0.00018 0.00032
|
|
106 2S 0.00071 0.00031 -0.00054 -0.00013 -0.00023
|
|
107 3PX -0.00012 -0.00011 0.00018 0.00017 0.00030
|
|
108 3PY 0.00007 0.00006 -0.00011 -0.00011 -0.00017
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 12 H 1S -0.00014 -0.00017 0.00000 -0.00037 0.00000
|
|
111 2S 0.00071 0.00062 0.00000 0.00026 0.00000
|
|
112 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
113 3PY 0.00013 0.00024 0.00000 0.00040 0.00000
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(B1U)--O (A1G)--O (E1U)--O (E1U)--O (E2G)--O
|
|
Eigenvalues -- -11.23555 -1.14950 -1.01378 -1.01378 -0.82231
|
|
1 1 C 1S 0.40728 -0.08995 -0.12532 0.00000 0.00000
|
|
2 2S 0.00781 0.17874 0.24577 0.00000 0.00000
|
|
3 3S -0.00775 0.09939 0.14751 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.11667 0.20613
|
|
5 4PY 0.00001 -0.06492 -0.03140 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.04370 0.06062
|
|
8 5PY 0.00271 -0.01208 -0.02202 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.00057 -0.00903 -0.00993 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 -0.00011 0.00563 0.00995 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.01906 -0.01526
|
|
15 2 C 1S -0.40728 -0.08995 -0.06266 -0.10853 -0.08425
|
|
16 2S -0.00781 0.17874 0.12288 0.21284 0.17195
|
|
17 3S 0.00775 0.09939 0.07376 0.12775 0.14143
|
|
18 4PX -0.00001 -0.05622 -0.06412 0.00562 -0.00651
|
|
19 4PY -0.00001 -0.03246 0.07966 -0.06412 0.11525
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -0.00235 -0.01046 -0.02846 -0.00559 -0.02034
|
|
22 5PY -0.00135 -0.00604 0.02727 -0.02846 0.02326
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00057 -0.00903 -0.00496 -0.00860 -0.00334
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.00005 -0.00282 0.01181 -0.01256 0.00554
|
|
28 6D-2 -0.00009 -0.00488 -0.01256 -0.00269 -0.00567
|
|
29 3 C 1S 0.40728 -0.08995 0.06266 -0.10853 0.08425
|
|
30 2S 0.00781 0.17874 -0.12288 0.21284 -0.17195
|
|
31 3S -0.00775 0.09939 -0.07376 0.12775 -0.14143
|
|
32 4PX 0.00001 -0.05622 0.06412 0.00562 0.00651
|
|
33 4PY -0.00001 0.03246 0.07966 0.06412 0.11525
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00235 -0.01046 0.02846 -0.00559 0.02034
|
|
36 5PY -0.00135 0.00604 0.02727 0.02846 0.02326
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.00057 -0.00903 0.00496 -0.00860 0.00334
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.00005 -0.00282 -0.01181 -0.01256 -0.00554
|
|
42 6D-2 -0.00009 0.00488 -0.01256 0.00269 -0.00567
|
|
43 4 C 1S -0.40728 -0.08995 0.12532 0.00000 0.00000
|
|
44 2S -0.00781 0.17874 -0.24577 0.00000 0.00000
|
|
45 3S 0.00775 0.09939 -0.14751 0.00000 0.00000
|
|
46 4PX 0.00000 0.00000 0.00000 0.11667 -0.20613
|
|
47 4PY 0.00001 0.06492 -0.03140 0.00000 0.00000
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 0.04370 -0.06062
|
|
50 5PY 0.00271 0.01208 -0.02202 0.00000 0.00000
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00057 -0.00903 0.00993 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00011 0.00563 -0.00995 0.00000 0.00000
|
|
56 6D-2 0.00000 0.00000 0.00000 0.01906 -0.01526
|
|
57 5 C 1S 0.40728 -0.08995 0.06266 0.10853 -0.08425
|
|
58 2S 0.00781 0.17874 -0.12288 -0.21284 0.17195
|
|
59 3S -0.00775 0.09939 -0.07376 -0.12775 0.14143
|
|
60 4PX -0.00001 0.05622 -0.06412 0.00562 0.00651
|
|
61 4PY -0.00001 0.03246 0.07966 -0.06412 -0.11525
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX -0.00235 0.01046 -0.02846 -0.00559 0.02034
|
|
64 5PY -0.00135 0.00604 0.02727 -0.02846 -0.02326
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 -0.00057 -0.00903 0.00496 0.00860 -0.00334
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00005 -0.00282 -0.01181 0.01256 0.00554
|
|
70 6D-2 0.00009 -0.00488 0.01256 0.00269 -0.00567
|
|
71 6 C 1S -0.40728 -0.08995 -0.06266 0.10853 0.08425
|
|
72 2S -0.00781 0.17874 0.12288 -0.21284 -0.17195
|
|
73 3S 0.00775 0.09939 0.07376 -0.12775 -0.14143
|
|
74 4PX 0.00001 0.05622 0.06412 0.00562 -0.00651
|
|
75 4PY -0.00001 -0.03246 0.07966 0.06412 -0.11525
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX 0.00235 0.01046 0.02846 -0.00559 -0.02034
|
|
78 5PY -0.00135 -0.00604 0.02727 0.02846 -0.02326
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00057 -0.00903 -0.00496 0.00860 0.00334
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.00005 -0.00282 0.01181 0.01256 -0.00554
|
|
84 6D-2 0.00009 0.00488 0.01256 -0.00269 -0.00567
|
|
85 7 H 1S 0.00039 0.04750 0.05320 0.09215 0.13585
|
|
86 2S 0.00018 0.00069 0.00662 0.01147 0.02938
|
|
87 3PX -0.00029 -0.00730 -0.00807 -0.01094 -0.01436
|
|
88 3PY -0.00017 -0.00421 -0.00162 -0.00807 -0.00608
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S -0.00039 0.04750 -0.05320 0.09215 -0.13585
|
|
91 2S -0.00018 0.00069 -0.00662 0.01147 -0.02938
|
|
92 3PX 0.00029 -0.00730 0.00807 -0.01094 0.01436
|
|
93 3PY -0.00017 0.00421 -0.00162 0.00807 -0.00608
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00039 0.04750 -0.10641 0.00000 0.00000
|
|
96 2S 0.00018 0.00069 -0.01325 0.00000 0.00000
|
|
97 3PX 0.00000 0.00000 0.00000 0.00304 -0.00382
|
|
98 3PY 0.00034 0.00843 -0.01560 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S -0.00039 0.04750 -0.05320 -0.09215 0.13585
|
|
101 2S -0.00018 0.00069 -0.00662 -0.01147 0.02938
|
|
102 3PX -0.00029 0.00730 -0.00807 -0.01094 0.01436
|
|
103 3PY -0.00017 0.00421 -0.00162 -0.00807 0.00608
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 11 H 1S 0.00039 0.04750 0.05320 -0.09215 -0.13585
|
|
106 2S 0.00018 0.00069 0.00662 -0.01147 -0.02938
|
|
107 3PX 0.00029 0.00730 0.00807 -0.01094 -0.01436
|
|
108 3PY -0.00017 -0.00421 -0.00162 0.00807 0.00608
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 12 H 1S -0.00039 0.04750 0.10641 0.00000 0.00000
|
|
111 2S -0.00018 0.00069 0.01325 0.00000 0.00000
|
|
112 3PX 0.00000 0.00000 0.00000 0.00304 0.00382
|
|
113 3PY 0.00034 -0.00843 -0.01560 0.00000 0.00000
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(E2G)--O (A1G)--O (B1U)--O (B2U)--O (E1U)--O
|
|
Eigenvalues -- -0.82231 -0.70696 -0.64170 -0.61581 -0.58527
|
|
1 1 C 1S -0.09728 -0.00851 0.05501 0.00000 0.01900
|
|
2 2S 0.19855 0.01111 -0.11067 0.00000 -0.04447
|
|
3 3S 0.16331 0.02861 -0.15345 0.00000 -0.06432
|
|
4 4PX 0.00000 0.00000 0.00000 0.27675 0.00000
|
|
5 4PY 0.06002 0.18964 -0.12800 0.00000 0.29082
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.09621 0.00000
|
|
8 5PY -0.00691 0.06277 -0.01164 0.00000 0.11462
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.00386 0.00147 -0.00111 0.00000 0.00103
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00248 0.00499 0.02461 0.00000 -0.00831
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.01012 0.00000
|
|
15 2 C 1S 0.04864 -0.00851 -0.05501 0.00000 0.00950
|
|
16 2S -0.09927 0.01111 0.11067 0.00000 -0.02223
|
|
17 3S -0.08165 0.02861 0.15345 0.00000 -0.03216
|
|
18 4PX -0.11525 0.16423 0.11085 -0.13838 0.16386
|
|
19 4PY 0.13959 0.09482 0.06400 0.23967 0.00700
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -0.02326 0.05436 0.01008 -0.04810 0.04921
|
|
22 5PY 0.04720 0.03139 0.00582 0.08332 0.02938
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00193 0.00147 0.00111 0.00000 0.00051
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.01206 -0.00250 0.01230 0.00876 -0.01346
|
|
28 6D-2 -0.00554 -0.00432 0.02131 -0.00506 0.01257
|
|
29 3 C 1S 0.04864 -0.00851 0.05501 0.00000 -0.00950
|
|
30 2S -0.09927 0.01111 -0.11067 0.00000 0.02223
|
|
31 3S -0.08165 0.02861 -0.15345 0.00000 0.03216
|
|
32 4PX -0.11525 0.16423 -0.11085 -0.13838 -0.16386
|
|
33 4PY -0.13959 -0.09482 0.06400 -0.23967 0.00700
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX -0.02326 0.05436 -0.01008 -0.04810 -0.04921
|
|
36 5PY -0.04720 -0.03139 0.00582 -0.08332 0.02938
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00193 0.00147 -0.00111 0.00000 -0.00051
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.01206 -0.00250 -0.01230 0.00876 0.01346
|
|
42 6D-2 0.00554 0.00432 0.02131 0.00506 0.01257
|
|
43 4 C 1S -0.09728 -0.00851 -0.05501 0.00000 -0.01900
|
|
44 2S 0.19855 0.01111 0.11067 0.00000 0.04447
|
|
45 3S 0.16331 0.02861 0.15345 0.00000 0.06432
|
|
46 4PX 0.00000 0.00000 0.00000 0.27675 0.00000
|
|
47 4PY -0.06002 -0.18964 -0.12800 0.00000 0.29082
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 0.09621 0.00000
|
|
50 5PY 0.00691 -0.06277 -0.01164 0.00000 0.11462
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 -0.00386 0.00147 0.00111 0.00000 -0.00103
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00248 0.00499 -0.02461 0.00000 0.00831
|
|
56 6D-2 0.00000 0.00000 0.00000 0.01012 0.00000
|
|
57 5 C 1S 0.04864 -0.00851 0.05501 0.00000 -0.00950
|
|
58 2S -0.09927 0.01111 -0.11067 0.00000 0.02223
|
|
59 3S -0.08165 0.02861 -0.15345 0.00000 0.03216
|
|
60 4PX 0.11525 -0.16423 0.11085 -0.13838 0.16386
|
|
61 4PY -0.13959 -0.09482 0.06400 0.23967 0.00700
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.02326 -0.05436 0.01008 -0.04810 0.04921
|
|
64 5PY -0.04720 -0.03139 0.00582 0.08332 0.02938
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00193 0.00147 -0.00111 0.00000 -0.00051
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.01206 -0.00250 -0.01230 -0.00876 0.01346
|
|
70 6D-2 -0.00554 -0.00432 -0.02131 0.00506 -0.01257
|
|
71 6 C 1S 0.04864 -0.00851 -0.05501 0.00000 0.00950
|
|
72 2S -0.09927 0.01111 0.11067 0.00000 -0.02223
|
|
73 3S -0.08165 0.02861 0.15345 0.00000 -0.03216
|
|
74 4PX 0.11525 -0.16423 -0.11085 -0.13838 -0.16386
|
|
75 4PY 0.13959 0.09482 0.06400 -0.23967 0.00700
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX 0.02326 -0.05436 -0.01008 -0.04810 -0.04921
|
|
78 5PY 0.04720 0.03139 0.00582 -0.08332 0.02938
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00193 0.00147 0.00111 0.00000 0.00051
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 0.01206 -0.00250 0.01230 -0.00876 -0.01346
|
|
84 6D-2 0.00554 0.00432 -0.02131 -0.00506 -0.01257
|
|
85 7 H 1S -0.07843 0.15025 0.18491 0.00000 0.11192
|
|
86 2S -0.01696 0.03671 0.07231 0.00000 0.04036
|
|
87 3PX 0.00608 -0.01136 -0.01143 -0.00271 -0.00415
|
|
88 3PY 0.00733 -0.00656 -0.00660 0.00469 -0.00743
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S -0.07843 0.15025 -0.18491 0.00000 -0.11192
|
|
91 2S -0.01696 0.03671 -0.07231 0.00000 -0.04036
|
|
92 3PX 0.00608 -0.01136 0.01143 -0.00271 0.00415
|
|
93 3PY -0.00733 0.00656 -0.00660 -0.00469 -0.00743
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.15687 0.15025 0.18491 0.00000 -0.22385
|
|
96 2S 0.03392 0.03671 0.07231 0.00000 -0.08072
|
|
97 3PX 0.00000 0.00000 0.00000 0.00541 0.00000
|
|
98 3PY 0.01787 0.01311 0.01320 0.00000 -0.01461
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S -0.07843 0.15025 -0.18491 0.00000 -0.11192
|
|
101 2S -0.01696 0.03671 -0.07231 0.00000 -0.04036
|
|
102 3PX -0.00608 0.01136 -0.01143 -0.00271 -0.00415
|
|
103 3PY -0.00733 0.00656 -0.00660 0.00469 -0.00743
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 11 H 1S -0.07843 0.15025 0.18491 0.00000 0.11192
|
|
106 2S -0.01696 0.03671 0.07231 0.00000 0.04036
|
|
107 3PX -0.00608 0.01136 0.01143 -0.00271 0.00415
|
|
108 3PY 0.00733 -0.00656 -0.00660 -0.00469 -0.00743
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 12 H 1S 0.15687 0.15025 -0.18491 0.00000 0.22385
|
|
111 2S 0.03392 0.03671 -0.07231 0.00000 0.08072
|
|
112 3PX 0.00000 0.00000 0.00000 0.00541 0.00000
|
|
113 3PY -0.01787 -0.01311 0.01320 0.00000 -0.01461
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(E1U)--O (A2U)--O (E2G)--O (E2G)--O (E1G)--O
|
|
Eigenvalues -- -0.58527 -0.49978 -0.49114 -0.49114 -0.33384
|
|
1 1 C 1S 0.00000 0.00000 -0.00347 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.01418 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.00059 0.00000 0.00000
|
|
4 4PX -0.08761 0.00000 0.00000 0.25647 0.00000
|
|
5 4PY 0.00000 0.00000 -0.22051 0.00000 0.00000
|
|
6 4PZ 0.00000 0.21544 0.00000 0.00000 0.32076
|
|
7 5PX 0.00097 0.00000 0.00000 0.10409 0.00000
|
|
8 5PY 0.00000 0.00000 -0.08869 0.00000 0.00000
|
|
9 5PZ 0.00000 0.12822 0.00000 0.00000 0.25857
|
|
10 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.01576 0.00000 0.00000 -0.01274
|
|
13 6D+2 0.00000 0.00000 0.03358 0.00000 0.00000
|
|
14 6D-2 0.02071 0.00000 0.00000 -0.02104 0.00000
|
|
15 2 C 1S 0.01645 0.00000 0.00174 -0.00301 0.00000
|
|
16 2S -0.03851 0.00000 -0.00709 0.01228 0.00000
|
|
17 3S -0.05570 0.00000 0.00030 -0.00051 0.00000
|
|
18 4PX 0.19621 0.00000 -0.01557 -0.22950 0.00000
|
|
19 4PY 0.16386 0.00000 0.24748 0.01557 0.00000
|
|
20 4PZ 0.00000 0.21544 0.00000 0.00000 0.16038
|
|
21 5PX 0.08621 0.00000 -0.00667 -0.09254 0.00000
|
|
22 5PY 0.04921 0.00000 0.10024 0.00667 0.00000
|
|
23 5PZ 0.00000 0.12822 0.00000 0.00000 0.12928
|
|
24 6D 0 0.00089 0.00000 -0.00001 0.00002 0.00000
|
|
25 6D+1 0.00000 -0.01365 0.00000 0.00000 -0.01862
|
|
26 6D-1 0.00000 -0.00788 0.00000 0.00000 0.01950
|
|
27 6D+2 0.01257 0.00000 0.02418 -0.00543 0.00000
|
|
28 6D-2 0.00105 0.00000 0.00543 -0.03044 0.00000
|
|
29 3 C 1S 0.01645 0.00000 0.00174 0.00301 0.00000
|
|
30 2S -0.03851 0.00000 -0.00709 -0.01228 0.00000
|
|
31 3S -0.05570 0.00000 0.00030 0.00051 0.00000
|
|
32 4PX 0.19621 0.00000 -0.01557 0.22950 0.00000
|
|
33 4PY -0.16386 0.00000 -0.24748 0.01557 0.00000
|
|
34 4PZ 0.00000 0.21544 0.00000 0.00000 -0.16038
|
|
35 5PX 0.08621 0.00000 -0.00667 0.09254 0.00000
|
|
36 5PY -0.04921 0.00000 -0.10024 0.00667 0.00000
|
|
37 5PZ 0.00000 0.12822 0.00000 0.00000 -0.12928
|
|
38 6D 0 0.00089 0.00000 -0.00001 -0.00002 0.00000
|
|
39 6D+1 0.00000 -0.01365 0.00000 0.00000 0.01862
|
|
40 6D-1 0.00000 0.00788 0.00000 0.00000 0.01950
|
|
41 6D+2 0.01257 0.00000 0.02418 0.00543 0.00000
|
|
42 6D-2 -0.00105 0.00000 -0.00543 -0.03044 0.00000
|
|
43 4 C 1S 0.00000 0.00000 -0.00347 0.00000 0.00000
|
|
44 2S 0.00000 0.00000 0.01418 0.00000 0.00000
|
|
45 3S 0.00000 0.00000 -0.00059 0.00000 0.00000
|
|
46 4PX -0.08761 0.00000 0.00000 -0.25647 0.00000
|
|
47 4PY 0.00000 0.00000 0.22051 0.00000 0.00000
|
|
48 4PZ 0.00000 0.21544 0.00000 0.00000 -0.32076
|
|
49 5PX 0.00097 0.00000 0.00000 -0.10409 0.00000
|
|
50 5PY 0.00000 0.00000 0.08869 0.00000 0.00000
|
|
51 5PZ 0.00000 0.12822 0.00000 0.00000 -0.25857
|
|
52 6D 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.01576 0.00000 0.00000 -0.01274
|
|
55 6D+2 0.00000 0.00000 0.03358 0.00000 0.00000
|
|
56 6D-2 -0.02071 0.00000 0.00000 -0.02104 0.00000
|
|
57 5 C 1S -0.01645 0.00000 0.00174 -0.00301 0.00000
|
|
58 2S 0.03851 0.00000 -0.00709 0.01228 0.00000
|
|
59 3S 0.05570 0.00000 0.00030 -0.00051 0.00000
|
|
60 4PX 0.19621 0.00000 0.01557 0.22950 0.00000
|
|
61 4PY 0.16386 0.00000 -0.24748 -0.01557 0.00000
|
|
62 4PZ 0.00000 0.21544 0.00000 0.00000 -0.16038
|
|
63 5PX 0.08621 0.00000 0.00667 0.09254 0.00000
|
|
64 5PY 0.04921 0.00000 -0.10024 -0.00667 0.00000
|
|
65 5PZ 0.00000 0.12822 0.00000 0.00000 -0.12928
|
|
66 6D 0 -0.00089 0.00000 -0.00001 0.00002 0.00000
|
|
67 6D+1 0.00000 0.01365 0.00000 0.00000 -0.01862
|
|
68 6D-1 0.00000 0.00788 0.00000 0.00000 0.01950
|
|
69 6D+2 -0.01257 0.00000 0.02418 -0.00543 0.00000
|
|
70 6D-2 -0.00105 0.00000 0.00543 -0.03044 0.00000
|
|
71 6 C 1S -0.01645 0.00000 0.00174 0.00301 0.00000
|
|
72 2S 0.03851 0.00000 -0.00709 -0.01228 0.00000
|
|
73 3S 0.05570 0.00000 0.00030 0.00051 0.00000
|
|
74 4PX 0.19621 0.00000 0.01557 -0.22950 0.00000
|
|
75 4PY -0.16386 0.00000 0.24748 -0.01557 0.00000
|
|
76 4PZ 0.00000 0.21544 0.00000 0.00000 0.16038
|
|
77 5PX 0.08621 0.00000 0.00667 -0.09254 0.00000
|
|
78 5PY -0.04921 0.00000 0.10024 -0.00667 0.00000
|
|
79 5PZ 0.00000 0.12822 0.00000 0.00000 0.12928
|
|
80 6D 0 -0.00089 0.00000 -0.00001 -0.00002 0.00000
|
|
81 6D+1 0.00000 0.01365 0.00000 0.00000 0.01862
|
|
82 6D-1 0.00000 -0.00788 0.00000 0.00000 0.01950
|
|
83 6D+2 -0.01257 0.00000 0.02418 0.00543 0.00000
|
|
84 6D-2 0.00105 0.00000 -0.00543 -0.03044 0.00000
|
|
85 7 H 1S 0.19386 0.00000 0.10965 -0.18993 0.00000
|
|
86 2S 0.06991 0.00000 0.05778 -0.10007 0.00000
|
|
87 3PX -0.01222 0.00000 -0.00805 0.00575 0.00000
|
|
88 3PY -0.00415 0.00000 0.00355 0.00805 0.00000
|
|
89 3PZ 0.00000 0.00742 0.00000 0.00000 0.00605
|
|
90 8 H 1S 0.19386 0.00000 0.10965 0.18993 0.00000
|
|
91 2S 0.06991 0.00000 0.05778 0.10007 0.00000
|
|
92 3PX -0.01222 0.00000 -0.00805 -0.00575 0.00000
|
|
93 3PY 0.00415 0.00000 -0.00355 0.00805 0.00000
|
|
94 3PZ 0.00000 0.00742 0.00000 0.00000 -0.00605
|
|
95 9 H 1S 0.00000 0.00000 -0.21931 0.00000 0.00000
|
|
96 2S 0.00000 0.00000 -0.11555 0.00000 0.00000
|
|
97 3PX -0.00504 0.00000 0.00000 -0.00820 0.00000
|
|
98 3PY 0.00000 0.00000 -0.01039 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00742 0.00000 0.00000 -0.01210
|
|
100 10 H 1S -0.19386 0.00000 0.10965 -0.18993 0.00000
|
|
101 2S -0.06991 0.00000 0.05778 -0.10007 0.00000
|
|
102 3PX -0.01222 0.00000 0.00805 -0.00575 0.00000
|
|
103 3PY -0.00415 0.00000 -0.00355 -0.00805 0.00000
|
|
104 3PZ 0.00000 0.00742 0.00000 0.00000 -0.00605
|
|
105 11 H 1S -0.19386 0.00000 0.10965 0.18993 0.00000
|
|
106 2S -0.06991 0.00000 0.05778 0.10007 0.00000
|
|
107 3PX -0.01222 0.00000 0.00805 0.00575 0.00000
|
|
108 3PY 0.00415 0.00000 0.00355 -0.00805 0.00000
|
|
109 3PZ 0.00000 0.00742 0.00000 0.00000 0.00605
|
|
110 12 H 1S 0.00000 0.00000 -0.21931 0.00000 0.00000
|
|
111 2S 0.00000 0.00000 -0.11555 0.00000 0.00000
|
|
112 3PX -0.00504 0.00000 0.00000 0.00820 0.00000
|
|
113 3PY 0.00000 0.00000 0.01039 0.00000 0.00000
|
|
114 3PZ 0.00000 0.00742 0.00000 0.00000 0.01210
|
|
21 22 23 24 25
|
|
(E1G)--O (E2U)--V (E2U)--V (A1G)--V (E1U)--V
|
|
Eigenvalues -- -0.33384 0.13791 0.13791 0.18298 0.22026
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.03537 -0.03462
|
|
2 2S 0.00000 0.00000 0.00000 -0.03052 0.01792
|
|
3 3S 0.00000 0.00000 0.00000 -0.58312 1.03534
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 -0.09440 0.15957
|
|
6 4PZ 0.00000 0.00000 0.31300 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 -0.28146 0.67439
|
|
9 5PZ 0.00000 0.00000 0.58380 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00534 -0.00936
|
|
11 6D+1 0.03025 0.03929 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.01131 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.00745 -0.00963
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 0.00000 0.03537 -0.01731
|
|
16 2S 0.00000 0.00000 0.00000 -0.03052 0.00896
|
|
17 3S 0.00000 0.00000 0.00000 -0.58312 0.51767
|
|
18 4PX 0.00000 0.00000 0.00000 -0.08175 0.06625
|
|
19 4PY 0.00000 0.00000 0.00000 -0.04720 0.04483
|
|
20 4PZ 0.27778 0.27107 -0.15650 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 0.00000 -0.24375 0.37575
|
|
22 5PY 0.00000 0.00000 0.00000 -0.14073 0.02357
|
|
23 5PZ 0.22392 0.50559 -0.29190 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.00000 0.00534 -0.00468
|
|
25 6D+1 -0.00199 -0.00134 -0.02191 0.00000 0.00000
|
|
26 6D-1 -0.01862 0.02191 0.02664 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.00000 0.00372 0.00027
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00645 0.00540
|
|
29 3 C 1S 0.00000 0.00000 0.00000 0.03537 0.01731
|
|
30 2S 0.00000 0.00000 0.00000 -0.03052 -0.00896
|
|
31 3S 0.00000 0.00000 0.00000 -0.58312 -0.51767
|
|
32 4PX 0.00000 0.00000 0.00000 -0.08175 -0.06625
|
|
33 4PY 0.00000 0.00000 0.00000 0.04720 0.04483
|
|
34 4PZ 0.27778 -0.27107 -0.15650 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.00000 -0.24375 -0.37575
|
|
36 5PY 0.00000 0.00000 0.00000 0.14073 0.02357
|
|
37 5PZ 0.22392 -0.50559 -0.29190 0.00000 0.00000
|
|
38 6D 0 0.00000 0.00000 0.00000 0.00534 0.00468
|
|
39 6D+1 -0.00199 0.00134 -0.02191 0.00000 0.00000
|
|
40 6D-1 0.01862 0.02191 -0.02664 0.00000 0.00000
|
|
41 6D+2 0.00000 0.00000 0.00000 0.00372 -0.00027
|
|
42 6D-2 0.00000 0.00000 0.00000 -0.00645 0.00540
|
|
43 4 C 1S 0.00000 0.00000 0.00000 0.03537 0.03462
|
|
44 2S 0.00000 0.00000 0.00000 -0.03052 -0.01792
|
|
45 3S 0.00000 0.00000 0.00000 -0.58312 -1.03534
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 0.00000 0.00000 0.09440 0.15957
|
|
48 4PZ 0.00000 0.00000 0.31300 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 0.00000 0.00000 0.28146 0.67439
|
|
51 5PZ 0.00000 0.00000 0.58380 0.00000 0.00000
|
|
52 6D 0 0.00000 0.00000 0.00000 0.00534 0.00936
|
|
53 6D+1 0.03025 -0.03929 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 -0.01131 0.00000 0.00000
|
|
55 6D+2 0.00000 0.00000 0.00000 -0.00745 0.00963
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.00000 0.00000 0.00000 0.03537 0.01731
|
|
58 2S 0.00000 0.00000 0.00000 -0.03052 -0.00896
|
|
59 3S 0.00000 0.00000 0.00000 -0.58312 -0.51767
|
|
60 4PX 0.00000 0.00000 0.00000 0.08175 0.06625
|
|
61 4PY 0.00000 0.00000 0.00000 0.04720 0.04483
|
|
62 4PZ -0.27778 0.27107 -0.15650 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.00000 0.24375 0.37575
|
|
64 5PY 0.00000 0.00000 0.00000 0.14073 0.02357
|
|
65 5PZ -0.22392 0.50559 -0.29190 0.00000 0.00000
|
|
66 6D 0 0.00000 0.00000 0.00000 0.00534 0.00468
|
|
67 6D+1 -0.00199 0.00134 0.02191 0.00000 0.00000
|
|
68 6D-1 -0.01862 -0.02191 -0.02664 0.00000 0.00000
|
|
69 6D+2 0.00000 0.00000 0.00000 0.00372 -0.00027
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00645 -0.00540
|
|
71 6 C 1S 0.00000 0.00000 0.00000 0.03537 -0.01731
|
|
72 2S 0.00000 0.00000 0.00000 -0.03052 0.00896
|
|
73 3S 0.00000 0.00000 0.00000 -0.58312 0.51767
|
|
74 4PX 0.00000 0.00000 0.00000 0.08175 -0.06625
|
|
75 4PY 0.00000 0.00000 0.00000 -0.04720 0.04483
|
|
76 4PZ -0.27778 -0.27107 -0.15650 0.00000 0.00000
|
|
77 5PX 0.00000 0.00000 0.00000 0.24375 -0.37575
|
|
78 5PY 0.00000 0.00000 0.00000 -0.14073 0.02357
|
|
79 5PZ -0.22392 -0.50559 -0.29190 0.00000 0.00000
|
|
80 6D 0 0.00000 0.00000 0.00000 0.00534 -0.00468
|
|
81 6D+1 -0.00199 -0.00134 0.02191 0.00000 0.00000
|
|
82 6D-1 0.01862 -0.02191 0.02664 0.00000 0.00000
|
|
83 6D+2 0.00000 0.00000 0.00000 0.00372 0.00027
|
|
84 6D-2 0.00000 0.00000 0.00000 -0.00645 -0.00540
|
|
85 7 H 1S 0.00000 0.00000 0.00000 0.02915 -0.00180
|
|
86 2S 0.00000 0.00000 0.00000 0.76190 -0.66488
|
|
87 3PX 0.00000 0.00000 0.00000 -0.00706 0.00817
|
|
88 3PY 0.00000 0.00000 0.00000 -0.00407 0.00741
|
|
89 3PZ 0.01048 0.01456 -0.00841 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.00000 0.02915 0.00180
|
|
91 2S 0.00000 0.00000 0.00000 0.76190 0.66488
|
|
92 3PX 0.00000 0.00000 0.00000 -0.00706 -0.00817
|
|
93 3PY 0.00000 0.00000 0.00000 0.00407 0.00741
|
|
94 3PZ 0.01048 -0.01456 -0.00841 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 0.00000 0.02915 0.00361
|
|
96 2S 0.00000 0.00000 0.00000 0.76190 1.32976
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.00000 0.00815 0.02156
|
|
99 3PZ 0.00000 0.00000 0.01682 0.00000 0.00000
|
|
100 10 H 1S 0.00000 0.00000 0.00000 0.02915 0.00180
|
|
101 2S 0.00000 0.00000 0.00000 0.76190 0.66488
|
|
102 3PX 0.00000 0.00000 0.00000 0.00706 0.00817
|
|
103 3PY 0.00000 0.00000 0.00000 0.00407 0.00741
|
|
104 3PZ -0.01048 0.01456 -0.00841 0.00000 0.00000
|
|
105 11 H 1S 0.00000 0.00000 0.00000 0.02915 -0.00180
|
|
106 2S 0.00000 0.00000 0.00000 0.76190 -0.66488
|
|
107 3PX 0.00000 0.00000 0.00000 0.00706 -0.00817
|
|
108 3PY 0.00000 0.00000 0.00000 -0.00407 0.00741
|
|
109 3PZ -0.01048 -0.01456 -0.00841 0.00000 0.00000
|
|
110 12 H 1S 0.00000 0.00000 0.00000 0.02915 -0.00361
|
|
111 2S 0.00000 0.00000 0.00000 0.76190 -1.32976
|
|
112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 3PY 0.00000 0.00000 0.00000 -0.00815 0.02156
|
|
114 3PZ 0.00000 0.00000 0.01682 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(E1U)--V (E2G)--V (E2G)--V (B1U)--V (B2G)--V
|
|
Eigenvalues -- 0.22026 0.25610 0.25610 0.27326 0.35200
|
|
1 1 C 1S 0.00000 0.05588 0.00000 -0.02683 0.00000
|
|
2 2S 0.00000 -0.07449 0.00000 0.12502 0.00000
|
|
3 3S 0.00000 -0.99529 0.00000 -1.16993 0.00000
|
|
4 4PX -0.00658 0.00000 0.03592 0.00000 0.00000
|
|
5 4PY 0.00000 -0.09332 0.00000 0.05707 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.23436
|
|
7 5PX 0.19336 0.00000 0.22089 0.00000 0.00000
|
|
8 5PY 0.00000 -0.96700 0.00000 1.80023 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.74806
|
|
10 6D 0 0.00000 0.00553 0.00000 0.02792 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.01636
|
|
13 6D+2 0.00000 0.01630 0.00000 -0.01225 0.00000
|
|
14 6D-2 -0.00285 0.00000 0.01105 0.00000 0.00000
|
|
15 2 C 1S 0.02998 -0.02794 0.04840 0.02683 0.00000
|
|
16 2S -0.01552 0.03724 -0.06451 -0.12502 0.00000
|
|
17 3S -0.89663 0.49765 -0.86195 1.16993 0.00000
|
|
18 4PX -0.12132 0.02485 -0.07897 -0.04942 0.00000
|
|
19 4PY -0.06625 0.05027 -0.02485 -0.02853 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 -0.23436
|
|
21 5PX -0.45745 0.32307 -0.78047 -1.55904 0.00000
|
|
22 5PY -0.37575 0.40741 -0.32307 -0.90011 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 -0.74806
|
|
24 6D 0 0.00811 -0.00277 0.00479 -0.02792 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01416
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00818
|
|
27 6D+2 -0.00540 -0.00421 -0.01184 -0.00613 0.00000
|
|
28 6D-2 -0.00651 0.01184 -0.00947 -0.01061 0.00000
|
|
29 3 C 1S 0.02998 -0.02794 -0.04840 -0.02683 0.00000
|
|
30 2S -0.01552 0.03724 0.06451 0.12502 0.00000
|
|
31 3S -0.89663 0.49765 0.86195 -1.16993 0.00000
|
|
32 4PX -0.12132 0.02485 0.07897 0.04942 0.00000
|
|
33 4PY 0.06625 -0.05027 -0.02485 -0.02853 0.00000
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.23436
|
|
35 5PX -0.45745 0.32307 0.78047 1.55904 0.00000
|
|
36 5PY 0.37575 -0.40741 -0.32307 -0.90011 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.74806
|
|
38 6D 0 0.00811 -0.00277 -0.00479 0.02792 0.00000
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.01416
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00818
|
|
41 6D+2 -0.00540 -0.00421 0.01184 0.00613 0.00000
|
|
42 6D-2 0.00651 -0.01184 -0.00947 -0.01061 0.00000
|
|
43 4 C 1S 0.00000 0.05588 0.00000 0.02683 0.00000
|
|
44 2S 0.00000 -0.07449 0.00000 -0.12502 0.00000
|
|
45 3S 0.00000 -0.99529 0.00000 1.16993 0.00000
|
|
46 4PX -0.00658 0.00000 -0.03592 0.00000 0.00000
|
|
47 4PY 0.00000 0.09332 0.00000 0.05707 0.00000
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 -0.23436
|
|
49 5PX 0.19336 0.00000 -0.22089 0.00000 0.00000
|
|
50 5PY 0.00000 0.96700 0.00000 1.80023 0.00000
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 -0.74806
|
|
52 6D 0 0.00000 0.00553 0.00000 -0.02792 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.01636
|
|
55 6D+2 0.00000 0.01630 0.00000 0.01225 0.00000
|
|
56 6D-2 0.00285 0.00000 0.01105 0.00000 0.00000
|
|
57 5 C 1S -0.02998 -0.02794 0.04840 -0.02683 0.00000
|
|
58 2S 0.01552 0.03724 -0.06451 0.12502 0.00000
|
|
59 3S 0.89663 0.49765 -0.86195 -1.16993 0.00000
|
|
60 4PX -0.12132 -0.02485 0.07897 -0.04942 0.00000
|
|
61 4PY -0.06625 -0.05027 0.02485 -0.02853 0.00000
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.23436
|
|
63 5PX -0.45745 -0.32307 0.78047 -1.55904 0.00000
|
|
64 5PY -0.37575 -0.40741 0.32307 -0.90011 0.00000
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.74806
|
|
66 6D 0 -0.00811 -0.00277 0.00479 0.02792 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 -0.01416
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00818
|
|
69 6D+2 0.00540 -0.00421 -0.01184 0.00613 0.00000
|
|
70 6D-2 0.00651 0.01184 -0.00947 0.01061 0.00000
|
|
71 6 C 1S -0.02998 -0.02794 -0.04840 0.02683 0.00000
|
|
72 2S 0.01552 0.03724 0.06451 -0.12502 0.00000
|
|
73 3S 0.89663 0.49765 0.86195 1.16993 0.00000
|
|
74 4PX -0.12132 -0.02485 -0.07897 0.04942 0.00000
|
|
75 4PY 0.06625 0.05027 0.02485 -0.02853 0.00000
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 -0.23436
|
|
77 5PX -0.45745 -0.32307 -0.78047 1.55904 0.00000
|
|
78 5PY 0.37575 0.40741 0.32307 -0.90011 0.00000
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 -0.74806
|
|
80 6D 0 -0.00811 -0.00277 -0.00479 -0.02792 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.01416
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00818
|
|
83 6D+2 0.00540 -0.00421 0.01184 -0.00613 0.00000
|
|
84 6D-2 -0.00651 -0.01184 -0.00947 0.01061 0.00000
|
|
85 7 H 1S 0.00312 0.00024 -0.00042 0.03693 0.00000
|
|
86 2S 1.15160 -0.78899 1.36657 1.53047 0.00000
|
|
87 3PX -0.01684 0.00622 -0.01782 0.00109 0.00000
|
|
88 3PY -0.00817 0.01065 -0.00622 0.00063 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01995
|
|
90 8 H 1S 0.00312 0.00024 0.00042 -0.03693 0.00000
|
|
91 2S 1.15160 -0.78899 -1.36657 -1.53047 0.00000
|
|
92 3PX -0.01684 0.00622 0.01782 -0.00109 0.00000
|
|
93 3PY 0.00817 -0.01065 -0.00622 0.00063 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.01995
|
|
95 9 H 1S 0.00000 -0.00048 0.00000 0.03693 0.00000
|
|
96 2S 0.00000 1.57798 0.00000 1.53047 0.00000
|
|
97 3PX -0.00269 0.00000 -0.00706 0.00000 0.00000
|
|
98 3PY 0.00000 0.02141 0.00000 -0.00125 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01995
|
|
100 10 H 1S -0.00312 0.00024 -0.00042 -0.03693 0.00000
|
|
101 2S -1.15160 -0.78899 1.36657 -1.53047 0.00000
|
|
102 3PX -0.01684 -0.00622 0.01782 0.00109 0.00000
|
|
103 3PY -0.00817 -0.01065 0.00622 0.00063 0.00000
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.01995
|
|
105 11 H 1S -0.00312 0.00024 0.00042 0.03693 0.00000
|
|
106 2S -1.15160 -0.78899 -1.36657 1.53047 0.00000
|
|
107 3PX -0.01684 -0.00622 -0.01782 -0.00109 0.00000
|
|
108 3PY 0.00817 0.01065 0.00622 0.00063 0.00000
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01995
|
|
110 12 H 1S 0.00000 -0.00048 0.00000 -0.03693 0.00000
|
|
111 2S 0.00000 1.57798 0.00000 -1.53047 0.00000
|
|
112 3PX -0.00269 0.00000 0.00706 0.00000 0.00000
|
|
113 3PY 0.00000 -0.02141 0.00000 -0.00125 0.00000
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.01995
|
|
31 32 33 34 35
|
|
(E2G)--V (E2G)--V (E1U)--V (E1U)--V (B2U)--V
|
|
Eigenvalues -- 0.43831 0.43831 0.47077 0.47077 0.58477
|
|
1 1 C 1S -0.07964 0.00000 -0.03803 0.00000 0.00000
|
|
2 2S 0.05306 0.00000 0.03533 0.00000 0.00000
|
|
3 3S 2.81236 0.00000 2.18922 0.00000 0.00000
|
|
4 4PX 0.00000 -0.00300 0.00000 0.19465 -0.29136
|
|
5 4PY -0.15900 0.00000 -0.10008 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 -1.13900 0.00000 2.32394 0.47901
|
|
8 5PY -1.77546 0.00000 -0.28386 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.02843 0.00000 -0.02133 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.01700 0.00000 -0.05305 0.00000 0.00000
|
|
14 6D-2 0.00000 -0.01472 0.00000 0.01281 0.03912
|
|
15 2 C 1S 0.03982 -0.06897 -0.01902 0.03294 0.00000
|
|
16 2S -0.02653 0.04595 0.01767 -0.03060 0.00000
|
|
17 3S -1.40618 2.43557 1.09461 -1.89592 0.00000
|
|
18 4PX 0.07015 -0.11850 0.04095 0.12373 0.14568
|
|
19 4PY 0.03750 -0.07015 -0.17101 -0.04095 -0.25232
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 1.26200 -1.04684 0.88338 0.79388 -0.23950
|
|
22 5PY -0.41039 -1.26200 -1.81392 -0.88338 0.41483
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.01422 -0.02462 -0.01067 0.01847 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.01529 -0.00099 0.02287 -0.01742 -0.03388
|
|
28 6D-2 0.00099 -0.01643 0.01742 -0.04299 0.01956
|
|
29 3 C 1S 0.03982 0.06897 0.01902 0.03294 0.00000
|
|
30 2S -0.02653 -0.04595 -0.01767 -0.03060 0.00000
|
|
31 3S -1.40618 -2.43557 -1.09461 -1.89592 0.00000
|
|
32 4PX 0.07015 0.11850 -0.04095 0.12373 0.14568
|
|
33 4PY -0.03750 -0.07015 -0.17101 0.04095 0.25232
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 1.26200 1.04684 -0.88338 0.79388 -0.23950
|
|
36 5PY 0.41039 -1.26200 -1.81392 0.88338 -0.41483
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.01422 0.02462 0.01067 0.01847 0.00000
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.01529 0.00099 -0.02287 -0.01742 -0.03388
|
|
42 6D-2 -0.00099 -0.01643 0.01742 0.04299 -0.01956
|
|
43 4 C 1S -0.07964 0.00000 0.03803 0.00000 0.00000
|
|
44 2S 0.05306 0.00000 -0.03533 0.00000 0.00000
|
|
45 3S 2.81236 0.00000 -2.18922 0.00000 0.00000
|
|
46 4PX 0.00000 0.00300 0.00000 0.19465 -0.29136
|
|
47 4PY 0.15900 0.00000 -0.10008 0.00000 0.00000
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 1.13900 0.00000 2.32394 0.47901
|
|
50 5PY 1.77546 0.00000 -0.28386 0.00000 0.00000
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 -0.02843 0.00000 0.02133 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.01700 0.00000 0.05305 0.00000 0.00000
|
|
56 6D-2 0.00000 -0.01472 0.00000 -0.01281 -0.03912
|
|
57 5 C 1S 0.03982 -0.06897 0.01902 -0.03294 0.00000
|
|
58 2S -0.02653 0.04595 -0.01767 0.03060 0.00000
|
|
59 3S -1.40618 2.43557 -1.09461 1.89592 0.00000
|
|
60 4PX -0.07015 0.11850 0.04095 0.12373 0.14568
|
|
61 4PY -0.03750 0.07015 -0.17101 -0.04095 -0.25232
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX -1.26200 1.04684 0.88338 0.79388 -0.23950
|
|
64 5PY 0.41039 1.26200 -1.81392 -0.88338 0.41483
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.01422 -0.02462 0.01067 -0.01847 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.01529 -0.00099 -0.02287 0.01742 0.03388
|
|
70 6D-2 0.00099 -0.01643 -0.01742 0.04299 -0.01956
|
|
71 6 C 1S 0.03982 0.06897 -0.01902 -0.03294 0.00000
|
|
72 2S -0.02653 -0.04595 0.01767 0.03060 0.00000
|
|
73 3S -1.40618 -2.43557 1.09461 1.89592 0.00000
|
|
74 4PX -0.07015 -0.11850 -0.04095 0.12373 0.14568
|
|
75 4PY 0.03750 0.07015 -0.17101 0.04095 0.25232
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX -1.26200 -1.04684 -0.88338 0.79388 -0.23950
|
|
78 5PY -0.41039 1.26200 -1.81392 0.88338 -0.41483
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.01422 0.02462 -0.01067 -0.01847 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 0.01529 0.00099 0.02287 0.01742 0.03388
|
|
84 6D-2 -0.00099 -0.01643 -0.01742 -0.04299 0.01956
|
|
85 7 H 1S -0.00920 0.01594 0.09749 -0.16887 0.00000
|
|
86 2S -0.50770 0.87936 0.02978 -0.05159 0.00000
|
|
87 3PX 0.00916 0.00662 0.01863 -0.02128 -0.01794
|
|
88 3PY -0.01720 -0.00916 -0.00023 -0.01863 0.03108
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S -0.00920 -0.01594 -0.09749 -0.16887 0.00000
|
|
91 2S -0.50770 -0.87936 -0.02978 -0.05159 0.00000
|
|
92 3PX 0.00916 -0.00662 -0.01863 -0.02128 -0.01794
|
|
93 3PY 0.01720 -0.00916 -0.00023 0.01863 -0.03108
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.01840 0.00000 -0.19499 0.00000 0.00000
|
|
96 2S 1.01539 0.00000 -0.05957 0.00000 0.00000
|
|
97 3PX 0.00000 0.02249 0.00000 0.01098 0.03588
|
|
98 3PY -0.00133 0.00000 0.03203 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S -0.00920 0.01594 -0.09749 0.16887 0.00000
|
|
101 2S -0.50770 0.87936 -0.02978 0.05159 0.00000
|
|
102 3PX -0.00916 -0.00662 0.01863 -0.02128 -0.01794
|
|
103 3PY 0.01720 0.00916 -0.00023 -0.01863 0.03108
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 11 H 1S -0.00920 -0.01594 0.09749 0.16887 0.00000
|
|
106 2S -0.50770 -0.87936 0.02978 0.05159 0.00000
|
|
107 3PX -0.00916 0.00662 -0.01863 -0.02128 -0.01794
|
|
108 3PY -0.01720 0.00916 -0.00023 0.01863 -0.03108
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 12 H 1S 0.01840 0.00000 0.19499 0.00000 0.00000
|
|
111 2S 1.01539 0.00000 0.05957 0.00000 0.00000
|
|
112 3PX 0.00000 -0.02249 0.00000 0.01098 0.03588
|
|
113 3PY 0.00133 0.00000 0.03203 0.00000 0.00000
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(A1G)--V (B1U)--V (A2U)--V (A1G)--V (E1G)--V
|
|
Eigenvalues -- 0.59019 0.67626 0.68018 0.71289 0.73158
|
|
1 1 C 1S 0.01306 -0.10878 0.00000 0.00073 0.00000
|
|
2 2S -0.00268 0.08243 0.00000 0.46289 0.00000
|
|
3 3S 0.02547 4.83693 0.00000 -0.35707 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.00380 -0.01500 0.00000 -0.20325 0.00000
|
|
6 4PZ 0.00000 0.00000 0.39728 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY -0.04446 -3.42683 0.00000 0.14480 0.00000
|
|
9 5PZ 0.00000 0.00000 -0.28582 0.00000 0.00000
|
|
10 6D 0 -0.07911 0.00022 0.00000 -0.09710 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08661
|
|
12 6D-1 0.00000 0.00000 -0.05214 0.00000 0.00000
|
|
13 6D+2 -0.12059 0.02911 0.00000 0.02026 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.01306 0.10878 0.00000 0.00073 0.00000
|
|
16 2S -0.00268 -0.08243 0.00000 0.46289 0.00000
|
|
17 3S 0.02547 -4.83693 0.00000 -0.35707 0.00000
|
|
18 4PX -0.00329 0.01299 0.00000 -0.17602 0.00000
|
|
19 4PY -0.00190 0.00750 0.00000 -0.10163 0.00000
|
|
20 4PZ 0.00000 0.00000 0.39728 0.00000 -0.47211
|
|
21 5PX -0.03851 2.96772 0.00000 0.12540 0.00000
|
|
22 5PY -0.02223 1.71342 0.00000 0.07240 0.00000
|
|
23 5PZ 0.00000 0.00000 -0.28582 0.00000 0.49817
|
|
24 6D 0 -0.07911 -0.00022 0.00000 -0.09710 0.00000
|
|
25 6D+1 0.00000 0.00000 -0.04515 0.00000 0.04884
|
|
26 6D-1 0.00000 0.00000 -0.02607 0.00000 0.07820
|
|
27 6D+2 0.06030 0.01455 0.00000 -0.01013 0.00000
|
|
28 6D-2 0.10443 0.02521 0.00000 -0.01754 0.00000
|
|
29 3 C 1S 0.01306 -0.10878 0.00000 0.00073 0.00000
|
|
30 2S -0.00268 0.08243 0.00000 0.46289 0.00000
|
|
31 3S 0.02547 4.83693 0.00000 -0.35707 0.00000
|
|
32 4PX -0.00329 -0.01299 0.00000 -0.17602 0.00000
|
|
33 4PY 0.00190 0.00750 0.00000 0.10163 0.00000
|
|
34 4PZ 0.00000 0.00000 0.39728 0.00000 -0.47211
|
|
35 5PX -0.03851 -2.96772 0.00000 0.12540 0.00000
|
|
36 5PY 0.02223 1.71342 0.00000 -0.07240 0.00000
|
|
37 5PZ 0.00000 0.00000 -0.28582 0.00000 0.49817
|
|
38 6D 0 -0.07911 0.00022 0.00000 -0.09710 0.00000
|
|
39 6D+1 0.00000 0.00000 -0.04515 0.00000 0.04884
|
|
40 6D-1 0.00000 0.00000 0.02607 0.00000 -0.07820
|
|
41 6D+2 0.06030 -0.01455 0.00000 -0.01013 0.00000
|
|
42 6D-2 -0.10443 0.02521 0.00000 0.01754 0.00000
|
|
43 4 C 1S 0.01306 0.10878 0.00000 0.00073 0.00000
|
|
44 2S -0.00268 -0.08243 0.00000 0.46289 0.00000
|
|
45 3S 0.02547 -4.83693 0.00000 -0.35707 0.00000
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00380 -0.01500 0.00000 0.20325 0.00000
|
|
48 4PZ 0.00000 0.00000 0.39728 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.04446 -3.42683 0.00000 -0.14480 0.00000
|
|
51 5PZ 0.00000 0.00000 -0.28582 0.00000 0.00000
|
|
52 6D 0 -0.07911 -0.00022 0.00000 -0.09710 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 -0.08661
|
|
54 6D-1 0.00000 0.00000 0.05214 0.00000 0.00000
|
|
55 6D+2 -0.12059 -0.02911 0.00000 0.02026 0.00000
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.01306 -0.10878 0.00000 0.00073 0.00000
|
|
58 2S -0.00268 0.08243 0.00000 0.46289 0.00000
|
|
59 3S 0.02547 4.83693 0.00000 -0.35707 0.00000
|
|
60 4PX 0.00329 0.01299 0.00000 0.17602 0.00000
|
|
61 4PY 0.00190 0.00750 0.00000 0.10163 0.00000
|
|
62 4PZ 0.00000 0.00000 0.39728 0.00000 0.47211
|
|
63 5PX 0.03851 2.96772 0.00000 -0.12540 0.00000
|
|
64 5PY 0.02223 1.71342 0.00000 -0.07240 0.00000
|
|
65 5PZ 0.00000 0.00000 -0.28582 0.00000 -0.49817
|
|
66 6D 0 -0.07911 0.00022 0.00000 -0.09710 0.00000
|
|
67 6D+1 0.00000 0.00000 0.04515 0.00000 0.04884
|
|
68 6D-1 0.00000 0.00000 0.02607 0.00000 0.07820
|
|
69 6D+2 0.06030 -0.01455 0.00000 -0.01013 0.00000
|
|
70 6D-2 0.10443 -0.02521 0.00000 -0.01754 0.00000
|
|
71 6 C 1S 0.01306 0.10878 0.00000 0.00073 0.00000
|
|
72 2S -0.00268 -0.08243 0.00000 0.46289 0.00000
|
|
73 3S 0.02547 -4.83693 0.00000 -0.35707 0.00000
|
|
74 4PX 0.00329 -0.01299 0.00000 0.17602 0.00000
|
|
75 4PY -0.00190 0.00750 0.00000 -0.10163 0.00000
|
|
76 4PZ 0.00000 0.00000 0.39728 0.00000 0.47211
|
|
77 5PX 0.03851 -2.96772 0.00000 -0.12540 0.00000
|
|
78 5PY -0.02223 1.71342 0.00000 0.07240 0.00000
|
|
79 5PZ 0.00000 0.00000 -0.28582 0.00000 -0.49817
|
|
80 6D 0 -0.07911 -0.00022 0.00000 -0.09710 0.00000
|
|
81 6D+1 0.00000 0.00000 0.04515 0.00000 0.04884
|
|
82 6D-1 0.00000 0.00000 -0.02607 0.00000 -0.07820
|
|
83 6D+2 0.06030 0.01455 0.00000 -0.01013 0.00000
|
|
84 6D-2 -0.10443 -0.02521 0.00000 0.01754 0.00000
|
|
85 7 H 1S 0.37989 0.17050 0.00000 0.00557 0.00000
|
|
86 2S -0.29278 -1.36762 0.00000 0.08117 0.00000
|
|
87 3PX 0.06221 0.03721 0.00000 0.01557 0.00000
|
|
88 3PY 0.03592 0.02148 0.00000 0.00899 0.00000
|
|
89 3PZ 0.00000 0.00000 0.01239 0.00000 0.00262
|
|
90 8 H 1S 0.37989 -0.17050 0.00000 0.00557 0.00000
|
|
91 2S -0.29278 1.36762 0.00000 0.08117 0.00000
|
|
92 3PX 0.06221 -0.03721 0.00000 0.01557 0.00000
|
|
93 3PY -0.03592 0.02148 0.00000 -0.00899 0.00000
|
|
94 3PZ 0.00000 0.00000 0.01239 0.00000 0.00262
|
|
95 9 H 1S 0.37989 0.17050 0.00000 0.00557 0.00000
|
|
96 2S -0.29278 -1.36762 0.00000 0.08117 0.00000
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY -0.07183 -0.04297 0.00000 -0.01798 0.00000
|
|
99 3PZ 0.00000 0.00000 0.01239 0.00000 0.00000
|
|
100 10 H 1S 0.37989 -0.17050 0.00000 0.00557 0.00000
|
|
101 2S -0.29278 1.36762 0.00000 0.08117 0.00000
|
|
102 3PX -0.06221 0.03721 0.00000 -0.01557 0.00000
|
|
103 3PY -0.03592 0.02148 0.00000 -0.00899 0.00000
|
|
104 3PZ 0.00000 0.00000 0.01239 0.00000 -0.00262
|
|
105 11 H 1S 0.37989 0.17050 0.00000 0.00557 0.00000
|
|
106 2S -0.29278 -1.36762 0.00000 0.08117 0.00000
|
|
107 3PX -0.06221 -0.03721 0.00000 -0.01557 0.00000
|
|
108 3PY 0.03592 0.02148 0.00000 0.00899 0.00000
|
|
109 3PZ 0.00000 0.00000 0.01239 0.00000 -0.00262
|
|
110 12 H 1S 0.37989 -0.17050 0.00000 0.00557 0.00000
|
|
111 2S -0.29278 1.36762 0.00000 0.08117 0.00000
|
|
112 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 3PY 0.07183 -0.04297 0.00000 0.01798 0.00000
|
|
114 3PZ 0.00000 0.00000 0.01239 0.00000 0.00000
|
|
41 42 43 44 45
|
|
(E1G)--V (E1U)--V (E1U)--V (A2G)--V (E2G)--V
|
|
Eigenvalues -- 0.73158 0.74160 0.74160 0.74484 0.74520
|
|
1 1 C 1S 0.00000 0.00000 -0.05116 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.26991 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.58629 0.00000 0.00000
|
|
4 4PX 0.00000 -0.34845 0.00000 0.19448 -0.42631
|
|
5 4PY 0.00000 0.00000 0.22650 0.00000 0.00000
|
|
6 4PZ -0.54515 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 -0.24160 0.00000 5.34289 0.48850
|
|
8 5PY 0.00000 0.00000 -0.50733 0.00000 0.00000
|
|
9 5PZ 0.57523 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.16541 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.09399 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.05526 0.00000 0.00000
|
|
14 6D-2 0.00000 -0.01579 0.00000 -0.02044 -0.05530
|
|
15 2 C 1S 0.00000 -0.04431 -0.02558 0.00000 -0.06412
|
|
16 2S 0.00000 -0.23375 -0.13495 0.00000 0.10857
|
|
17 3S 0.00000 0.50775 0.29315 0.00000 -0.08016
|
|
18 4PX 0.00000 0.08276 0.24896 0.09724 0.10072
|
|
19 4PY 0.00000 0.24896 -0.20472 -0.16843 -0.18798
|
|
20 4PZ -0.27258 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 -0.44089 -0.11506 2.67144 -0.41370
|
|
22 5PY 0.00000 -0.11506 -0.30803 -4.62708 0.04319
|
|
23 5PZ 0.28762 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.14325 0.08271 0.00000 0.13510
|
|
25 6D+1 0.07820 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.04146 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 -0.03077 -0.00197 -0.01770 0.04356
|
|
28 6D-2 0.00000 -0.03750 -0.03077 0.01022 0.02015
|
|
29 3 C 1S 0.00000 -0.04431 0.02558 0.00000 0.06412
|
|
30 2S 0.00000 -0.23375 0.13495 0.00000 -0.10857
|
|
31 3S 0.00000 0.50775 -0.29315 0.00000 0.08016
|
|
32 4PX 0.00000 0.08276 -0.24896 -0.09724 -0.10072
|
|
33 4PY 0.00000 -0.24896 -0.20472 -0.16843 -0.18798
|
|
34 4PZ 0.27258 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 -0.44089 0.11506 -2.67144 0.41370
|
|
36 5PY 0.00000 0.11506 -0.30803 -4.62708 0.04319
|
|
37 5PZ -0.28762 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00000 0.14325 -0.08271 0.00000 -0.13510
|
|
39 6D+1 -0.07820 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.04146 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.00000 -0.03077 0.00197 0.01770 -0.04356
|
|
42 6D-2 0.00000 0.03750 -0.03077 0.01022 0.02015
|
|
43 4 C 1S 0.00000 0.00000 0.05116 0.00000 0.00000
|
|
44 2S 0.00000 0.00000 0.26991 0.00000 0.00000
|
|
45 3S 0.00000 0.00000 -0.58629 0.00000 0.00000
|
|
46 4PX 0.00000 -0.34845 0.00000 -0.19448 0.42631
|
|
47 4PY 0.00000 0.00000 0.22650 0.00000 0.00000
|
|
48 4PZ 0.54515 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 -0.24160 0.00000 -5.34289 -0.48850
|
|
50 5PY 0.00000 0.00000 -0.50733 0.00000 0.00000
|
|
51 5PZ -0.57523 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00000 0.00000 -0.16541 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.09399 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00000 0.00000 -0.05526 0.00000 0.00000
|
|
56 6D-2 0.00000 0.01579 0.00000 -0.02044 -0.05530
|
|
57 5 C 1S 0.00000 0.04431 0.02558 0.00000 -0.06412
|
|
58 2S 0.00000 0.23375 0.13495 0.00000 0.10857
|
|
59 3S 0.00000 -0.50775 -0.29315 0.00000 -0.08016
|
|
60 4PX 0.00000 0.08276 0.24896 -0.09724 -0.10072
|
|
61 4PY 0.00000 0.24896 -0.20472 0.16843 0.18798
|
|
62 4PZ 0.27258 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 -0.44089 -0.11506 -2.67144 0.41370
|
|
64 5PY 0.00000 -0.11506 -0.30803 4.62708 -0.04319
|
|
65 5PZ -0.28762 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 -0.14325 -0.08271 0.00000 0.13510
|
|
67 6D+1 0.07820 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.04146 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.03077 0.00197 -0.01770 0.04356
|
|
70 6D-2 0.00000 0.03750 0.03077 0.01022 0.02015
|
|
71 6 C 1S 0.00000 0.04431 -0.02558 0.00000 0.06412
|
|
72 2S 0.00000 0.23375 -0.13495 0.00000 -0.10857
|
|
73 3S 0.00000 -0.50775 0.29315 0.00000 0.08016
|
|
74 4PX 0.00000 0.08276 -0.24896 0.09724 0.10072
|
|
75 4PY 0.00000 -0.24896 -0.20472 0.16843 0.18798
|
|
76 4PZ -0.27258 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX 0.00000 -0.44089 0.11506 2.67144 -0.41370
|
|
78 5PY 0.00000 0.11506 -0.30803 4.62708 -0.04319
|
|
79 5PZ 0.28762 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00000 -0.14325 0.08271 0.00000 -0.13510
|
|
81 6D+1 -0.07820 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 -0.04146 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 0.00000 0.03077 -0.00197 0.01770 -0.04356
|
|
84 6D-2 0.00000 -0.03750 0.03077 0.01022 0.02015
|
|
85 7 H 1S 0.00000 -0.28892 -0.16681 0.00000 -0.29247
|
|
86 2S 0.00000 0.37251 0.21507 0.00000 0.32277
|
|
87 3PX 0.00000 -0.08821 -0.02654 0.00359 -0.05990
|
|
88 3PY 0.00000 -0.02654 -0.05756 -0.00622 -0.03892
|
|
89 3PZ 0.00151 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 -0.28892 0.16681 0.00000 0.29247
|
|
91 2S 0.00000 0.37251 -0.21507 0.00000 -0.32277
|
|
92 3PX 0.00000 -0.08821 0.02654 -0.00359 0.05990
|
|
93 3PY 0.00000 0.02654 -0.05756 -0.00622 -0.03892
|
|
94 3PZ -0.00151 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 0.33362 0.00000 0.00000
|
|
96 2S 0.00000 0.00000 -0.43014 0.00000 0.00000
|
|
97 3PX 0.00000 -0.04223 0.00000 -0.00719 0.00751
|
|
98 3PY 0.00000 0.00000 -0.10353 0.00000 0.00000
|
|
99 3PZ -0.00303 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S 0.00000 0.28892 0.16681 0.00000 -0.29247
|
|
101 2S 0.00000 -0.37251 -0.21507 0.00000 0.32277
|
|
102 3PX 0.00000 -0.08821 -0.02654 -0.00359 0.05990
|
|
103 3PY 0.00000 -0.02654 -0.05756 0.00622 0.03892
|
|
104 3PZ -0.00151 0.00000 0.00000 0.00000 0.00000
|
|
105 11 H 1S 0.00000 0.28892 -0.16681 0.00000 0.29247
|
|
106 2S 0.00000 -0.37251 0.21507 0.00000 -0.32277
|
|
107 3PX 0.00000 -0.08821 0.02654 0.00359 -0.05990
|
|
108 3PY 0.00000 0.02654 -0.05756 0.00622 0.03892
|
|
109 3PZ 0.00151 0.00000 0.00000 0.00000 0.00000
|
|
110 12 H 1S 0.00000 0.00000 -0.33362 0.00000 0.00000
|
|
111 2S 0.00000 0.00000 0.43014 0.00000 0.00000
|
|
112 3PX 0.00000 -0.04223 0.00000 0.00719 -0.00751
|
|
113 3PY 0.00000 0.00000 -0.10353 0.00000 0.00000
|
|
114 3PZ 0.00303 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(E2G)--V (E2U)--V (E2U)--V (E1U)--V (E1U)--V
|
|
Eigenvalues -- 0.74520 0.82319 0.82319 0.85362 0.85362
|
|
1 1 C 1S -0.07404 0.00000 0.00000 0.00000 0.01292
|
|
2 2S 0.12536 0.00000 0.00000 0.00000 -0.29191
|
|
3 3S -0.09256 0.00000 0.00000 0.00000 -1.02903
|
|
4 4PX 0.00000 0.00000 0.00000 -0.27977 0.00000
|
|
5 4PY -0.00781 0.00000 0.00000 0.00000 -0.28267
|
|
6 4PZ 0.00000 0.00000 -0.59948 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 2.09498 0.00000
|
|
8 5PY -0.38876 0.00000 0.00000 0.00000 0.92017
|
|
9 5PZ 0.00000 0.00000 1.05740 0.00000 0.00000
|
|
10 6D 0 0.15600 0.00000 0.00000 0.00000 0.04179
|
|
11 6D+1 0.00000 -0.09942 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
13 6D+2 -0.04530 0.00000 0.00000 0.00000 -0.21921
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.14593 0.00000
|
|
15 2 C 1S 0.03702 0.00000 0.00000 0.01119 0.00646
|
|
16 2S -0.06268 0.00000 0.00000 -0.25280 -0.14595
|
|
17 3S 0.04628 0.00000 0.00000 -0.89116 -0.51451
|
|
18 4PX 0.18798 0.00000 0.00000 -0.28194 -0.00125
|
|
19 4PY -0.31778 0.00000 0.00000 -0.00125 -0.28049
|
|
20 4PZ 0.00000 -0.51917 0.29974 0.00000 0.00000
|
|
21 5PX -0.04319 0.00000 0.00000 1.21387 -0.50871
|
|
22 5PY 0.46357 0.00000 0.00000 -0.50871 1.80127
|
|
23 5PZ 0.00000 0.91573 -0.52870 0.00000 0.00000
|
|
24 6D 0 -0.07800 0.00000 0.00000 0.03619 0.02089
|
|
25 6D+1 0.00000 0.02469 0.04314 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.04314 -0.07451 0.00000 0.00000
|
|
27 6D+2 0.03015 0.00000 0.00000 0.03173 0.16425
|
|
28 6D-2 -0.04356 0.00000 0.00000 0.20089 0.03173
|
|
29 3 C 1S 0.03702 0.00000 0.00000 0.01119 -0.00646
|
|
30 2S -0.06268 0.00000 0.00000 -0.25280 0.14595
|
|
31 3S 0.04628 0.00000 0.00000 -0.89116 0.51451
|
|
32 4PX 0.18798 0.00000 0.00000 -0.28194 0.00125
|
|
33 4PY 0.31778 0.00000 0.00000 0.00125 -0.28049
|
|
34 4PZ 0.00000 0.51917 0.29974 0.00000 0.00000
|
|
35 5PX -0.04319 0.00000 0.00000 1.21387 0.50871
|
|
36 5PY -0.46357 0.00000 0.00000 0.50871 1.80127
|
|
37 5PZ 0.00000 -0.91573 -0.52870 0.00000 0.00000
|
|
38 6D 0 -0.07800 0.00000 0.00000 0.03619 -0.02089
|
|
39 6D+1 0.00000 -0.02469 0.04314 0.00000 0.00000
|
|
40 6D-1 0.00000 -0.04314 0.07451 0.00000 0.00000
|
|
41 6D+2 0.03015 0.00000 0.00000 0.03173 -0.16425
|
|
42 6D-2 0.04356 0.00000 0.00000 -0.20089 0.03173
|
|
43 4 C 1S -0.07404 0.00000 0.00000 0.00000 -0.01292
|
|
44 2S 0.12536 0.00000 0.00000 0.00000 0.29191
|
|
45 3S -0.09256 0.00000 0.00000 0.00000 1.02903
|
|
46 4PX 0.00000 0.00000 0.00000 -0.27977 0.00000
|
|
47 4PY 0.00781 0.00000 0.00000 0.00000 -0.28267
|
|
48 4PZ 0.00000 0.00000 -0.59948 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 2.09498 0.00000
|
|
50 5PY 0.38876 0.00000 0.00000 0.00000 0.92017
|
|
51 5PZ 0.00000 0.00000 1.05740 0.00000 0.00000
|
|
52 6D 0 0.15600 0.00000 0.00000 0.00000 -0.04179
|
|
53 6D+1 0.00000 0.09942 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
55 6D+2 -0.04530 0.00000 0.00000 0.00000 0.21921
|
|
56 6D-2 0.00000 0.00000 0.00000 0.14593 0.00000
|
|
57 5 C 1S 0.03702 0.00000 0.00000 -0.01119 -0.00646
|
|
58 2S -0.06268 0.00000 0.00000 0.25280 0.14595
|
|
59 3S 0.04628 0.00000 0.00000 0.89116 0.51451
|
|
60 4PX -0.18798 0.00000 0.00000 -0.28194 -0.00125
|
|
61 4PY 0.31778 0.00000 0.00000 -0.00125 -0.28049
|
|
62 4PZ 0.00000 -0.51917 0.29974 0.00000 0.00000
|
|
63 5PX 0.04319 0.00000 0.00000 1.21387 -0.50871
|
|
64 5PY -0.46357 0.00000 0.00000 -0.50871 1.80127
|
|
65 5PZ 0.00000 0.91573 -0.52870 0.00000 0.00000
|
|
66 6D 0 -0.07800 0.00000 0.00000 -0.03619 -0.02089
|
|
67 6D+1 0.00000 -0.02469 -0.04314 0.00000 0.00000
|
|
68 6D-1 0.00000 0.04314 0.07451 0.00000 0.00000
|
|
69 6D+2 0.03015 0.00000 0.00000 -0.03173 -0.16425
|
|
70 6D-2 -0.04356 0.00000 0.00000 -0.20089 -0.03173
|
|
71 6 C 1S 0.03702 0.00000 0.00000 -0.01119 0.00646
|
|
72 2S -0.06268 0.00000 0.00000 0.25280 -0.14595
|
|
73 3S 0.04628 0.00000 0.00000 0.89116 -0.51451
|
|
74 4PX -0.18798 0.00000 0.00000 -0.28194 0.00125
|
|
75 4PY -0.31778 0.00000 0.00000 0.00125 -0.28049
|
|
76 4PZ 0.00000 0.51917 0.29974 0.00000 0.00000
|
|
77 5PX 0.04319 0.00000 0.00000 1.21387 0.50871
|
|
78 5PY 0.46357 0.00000 0.00000 0.50871 1.80127
|
|
79 5PZ 0.00000 -0.91573 -0.52870 0.00000 0.00000
|
|
80 6D 0 -0.07800 0.00000 0.00000 -0.03619 0.02089
|
|
81 6D+1 0.00000 0.02469 -0.04314 0.00000 0.00000
|
|
82 6D-1 0.00000 0.04314 -0.07451 0.00000 0.00000
|
|
83 6D+2 0.03015 0.00000 0.00000 -0.03173 0.16425
|
|
84 6D-2 0.04356 0.00000 0.00000 0.20089 -0.03173
|
|
85 7 H 1S 0.16886 0.00000 0.00000 0.10640 0.06143
|
|
86 2S -0.18635 0.00000 0.00000 -0.91742 -0.52967
|
|
87 3PX 0.03892 0.00000 0.00000 0.09652 0.05520
|
|
88 3PY 0.01496 0.00000 0.00000 0.05520 0.03278
|
|
89 3PZ 0.00000 0.00250 -0.00144 0.00000 0.00000
|
|
90 8 H 1S 0.16886 0.00000 0.00000 0.10640 -0.06143
|
|
91 2S -0.18635 0.00000 0.00000 -0.91742 0.52967
|
|
92 3PX 0.03892 0.00000 0.00000 0.09652 -0.05520
|
|
93 3PY -0.01496 0.00000 0.00000 -0.05520 0.03278
|
|
94 3PZ 0.00000 -0.00250 -0.00144 0.00000 0.00000
|
|
95 9 H 1S -0.33772 0.00000 0.00000 0.00000 -0.12286
|
|
96 2S 0.37270 0.00000 0.00000 0.00000 1.05935
|
|
97 3PX 0.00000 0.00000 0.00000 0.00091 0.00000
|
|
98 3PY 0.08237 0.00000 0.00000 0.00000 0.12839
|
|
99 3PZ 0.00000 0.00000 0.00288 0.00000 0.00000
|
|
100 10 H 1S 0.16886 0.00000 0.00000 -0.10640 -0.06143
|
|
101 2S -0.18635 0.00000 0.00000 0.91742 0.52967
|
|
102 3PX -0.03892 0.00000 0.00000 0.09652 0.05520
|
|
103 3PY -0.01496 0.00000 0.00000 0.05520 0.03278
|
|
104 3PZ 0.00000 0.00250 -0.00144 0.00000 0.00000
|
|
105 11 H 1S 0.16886 0.00000 0.00000 -0.10640 0.06143
|
|
106 2S -0.18635 0.00000 0.00000 0.91742 -0.52967
|
|
107 3PX -0.03892 0.00000 0.00000 0.09652 -0.05520
|
|
108 3PY 0.01496 0.00000 0.00000 -0.05520 0.03278
|
|
109 3PZ 0.00000 -0.00250 -0.00144 0.00000 0.00000
|
|
110 12 H 1S -0.33772 0.00000 0.00000 0.00000 0.12286
|
|
111 2S 0.37270 0.00000 0.00000 0.00000 -1.05935
|
|
112 3PX 0.00000 0.00000 0.00000 0.00091 0.00000
|
|
113 3PY -0.08237 0.00000 0.00000 0.00000 0.12839
|
|
114 3PZ 0.00000 0.00000 0.00288 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(E2G)--V (E2G)--V (B2G)--V (B1U)--V (A1G)--V
|
|
Eigenvalues -- 0.89030 0.89030 0.91105 0.99013 0.99844
|
|
1 1 C 1S 0.00000 0.01155 0.00000 -0.01780 -0.00648
|
|
2 2S 0.00000 0.00390 0.00000 0.05881 -0.42539
|
|
3 3S 0.00000 -1.52084 0.00000 -2.32350 1.08425
|
|
4 4PX -0.10073 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 -0.53030 0.00000 -0.44061 -0.30537
|
|
6 4PZ 0.00000 0.00000 -0.45549 0.00000 0.00000
|
|
7 5PX 0.50092 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 2.34308 0.00000 2.79983 0.64918
|
|
9 5PZ 0.00000 0.00000 1.18858 0.00000 0.00000
|
|
10 6D 0 0.00000 0.05654 0.00000 0.10664 -0.01659
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.04489 0.00000 0.00000
|
|
13 6D+2 0.00000 -0.14079 0.00000 -0.00861 -0.10724
|
|
14 6D-2 -0.14993 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.01000 -0.00577 0.00000 0.01780 -0.00648
|
|
16 2S 0.00338 -0.00195 0.00000 -0.05881 -0.42539
|
|
17 3S -1.31709 0.76042 0.00000 2.32350 1.08425
|
|
18 4PX -0.37254 0.27324 0.00000 0.38158 -0.26446
|
|
19 4PY -0.27324 0.05703 0.00000 0.22031 -0.15269
|
|
20 4PZ 0.00000 0.00000 0.45549 0.00000 0.00000
|
|
21 5PX 1.63208 -1.23149 0.00000 -2.42472 0.56221
|
|
22 5PY 1.23149 -0.21008 0.00000 -1.39991 0.32459
|
|
23 5PZ 0.00000 0.00000 -1.18858 0.00000 0.00000
|
|
24 6D 0 0.04896 -0.02827 0.00000 -0.10664 -0.01659
|
|
25 6D+1 0.00000 0.00000 0.03888 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.02245 0.00000 0.00000
|
|
27 6D+2 0.12588 0.07725 0.00000 -0.00430 0.05362
|
|
28 6D-2 0.06811 -0.12588 0.00000 -0.00745 0.09287
|
|
29 3 C 1S -0.01000 -0.00577 0.00000 -0.01780 -0.00648
|
|
30 2S -0.00338 -0.00195 0.00000 0.05881 -0.42539
|
|
31 3S 1.31709 0.76042 0.00000 -2.32350 1.08425
|
|
32 4PX 0.37254 0.27324 0.00000 -0.38158 -0.26446
|
|
33 4PY -0.27324 -0.05703 0.00000 0.22031 0.15269
|
|
34 4PZ 0.00000 0.00000 -0.45549 0.00000 0.00000
|
|
35 5PX -1.63208 -1.23149 0.00000 2.42472 0.56221
|
|
36 5PY 1.23149 0.21008 0.00000 -1.39991 -0.32459
|
|
37 5PZ 0.00000 0.00000 1.18858 0.00000 0.00000
|
|
38 6D 0 -0.04896 -0.02827 0.00000 0.10664 -0.01659
|
|
39 6D+1 0.00000 0.00000 -0.03888 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.02245 0.00000 0.00000
|
|
41 6D+2 -0.12588 0.07725 0.00000 0.00430 0.05362
|
|
42 6D-2 0.06811 0.12588 0.00000 -0.00745 -0.09287
|
|
43 4 C 1S 0.00000 0.01155 0.00000 0.01780 -0.00648
|
|
44 2S 0.00000 0.00390 0.00000 -0.05881 -0.42539
|
|
45 3S 0.00000 -1.52084 0.00000 2.32350 1.08425
|
|
46 4PX 0.10073 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 0.53030 0.00000 -0.44061 0.30537
|
|
48 4PZ 0.00000 0.00000 0.45549 0.00000 0.00000
|
|
49 5PX -0.50092 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 -2.34308 0.00000 2.79983 -0.64918
|
|
51 5PZ 0.00000 0.00000 -1.18858 0.00000 0.00000
|
|
52 6D 0 0.00000 0.05654 0.00000 -0.10664 -0.01659
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 -0.04489 0.00000 0.00000
|
|
55 6D+2 0.00000 -0.14079 0.00000 0.00861 -0.10724
|
|
56 6D-2 -0.14993 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.01000 -0.00577 0.00000 -0.01780 -0.00648
|
|
58 2S 0.00338 -0.00195 0.00000 0.05881 -0.42539
|
|
59 3S -1.31709 0.76042 0.00000 -2.32350 1.08425
|
|
60 4PX 0.37254 -0.27324 0.00000 0.38158 0.26446
|
|
61 4PY 0.27324 -0.05703 0.00000 0.22031 0.15269
|
|
62 4PZ 0.00000 0.00000 -0.45549 0.00000 0.00000
|
|
63 5PX -1.63208 1.23149 0.00000 -2.42472 -0.56221
|
|
64 5PY -1.23149 0.21008 0.00000 -1.39991 -0.32459
|
|
65 5PZ 0.00000 0.00000 1.18858 0.00000 0.00000
|
|
66 6D 0 0.04896 -0.02827 0.00000 0.10664 -0.01659
|
|
67 6D+1 0.00000 0.00000 0.03888 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.02245 0.00000 0.00000
|
|
69 6D+2 0.12588 0.07725 0.00000 0.00430 0.05362
|
|
70 6D-2 0.06811 -0.12588 0.00000 0.00745 0.09287
|
|
71 6 C 1S -0.01000 -0.00577 0.00000 0.01780 -0.00648
|
|
72 2S -0.00338 -0.00195 0.00000 -0.05881 -0.42539
|
|
73 3S 1.31709 0.76042 0.00000 2.32350 1.08425
|
|
74 4PX -0.37254 -0.27324 0.00000 -0.38158 0.26446
|
|
75 4PY 0.27324 0.05703 0.00000 0.22031 -0.15269
|
|
76 4PZ 0.00000 0.00000 0.45549 0.00000 0.00000
|
|
77 5PX 1.63208 1.23149 0.00000 2.42472 -0.56221
|
|
78 5PY -1.23149 -0.21008 0.00000 -1.39991 0.32459
|
|
79 5PZ 0.00000 0.00000 -1.18858 0.00000 0.00000
|
|
80 6D 0 -0.04896 -0.02827 0.00000 -0.10664 -0.01659
|
|
81 6D+1 0.00000 0.00000 -0.03888 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.02245 0.00000 0.00000
|
|
83 6D+2 -0.12588 0.07725 0.00000 -0.00430 0.05362
|
|
84 6D-2 0.06811 0.12588 0.00000 0.00745 -0.09287
|
|
85 7 H 1S 0.11189 -0.06460 0.00000 0.15978 -0.09646
|
|
86 2S -1.26289 0.72913 0.00000 1.16743 -0.76129
|
|
87 3PX 0.10709 -0.06740 0.00000 -0.05184 0.10851
|
|
88 3PY 0.06740 -0.02926 0.00000 -0.02993 0.06265
|
|
89 3PZ 0.00000 0.00000 -0.01095 0.00000 0.00000
|
|
90 8 H 1S -0.11189 -0.06460 0.00000 -0.15978 -0.09646
|
|
91 2S 1.26289 0.72913 0.00000 -1.16743 -0.76129
|
|
92 3PX -0.10709 -0.06740 0.00000 0.05184 0.10851
|
|
93 3PY 0.06740 0.02926 0.00000 -0.02993 -0.06265
|
|
94 3PZ 0.00000 0.00000 0.01095 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.12920 0.00000 0.15978 -0.09646
|
|
96 2S 0.00000 -1.45826 0.00000 1.16743 -0.76129
|
|
97 3PX -0.00965 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 -0.14600 0.00000 0.05986 -0.12530
|
|
99 3PZ 0.00000 0.00000 -0.01095 0.00000 0.00000
|
|
100 10 H 1S 0.11189 -0.06460 0.00000 -0.15978 -0.09646
|
|
101 2S -1.26289 0.72913 0.00000 -1.16743 -0.76129
|
|
102 3PX -0.10709 0.06740 0.00000 -0.05184 -0.10851
|
|
103 3PY -0.06740 0.02926 0.00000 -0.02993 -0.06265
|
|
104 3PZ 0.00000 0.00000 0.01095 0.00000 0.00000
|
|
105 11 H 1S -0.11189 -0.06460 0.00000 0.15978 -0.09646
|
|
106 2S 1.26289 0.72913 0.00000 1.16743 -0.76129
|
|
107 3PX 0.10709 0.06740 0.00000 0.05184 -0.10851
|
|
108 3PY -0.06740 -0.02926 0.00000 -0.02993 0.06265
|
|
109 3PZ 0.00000 0.00000 -0.01095 0.00000 0.00000
|
|
110 12 H 1S 0.00000 0.12920 0.00000 -0.15978 -0.09646
|
|
111 2S 0.00000 -1.45826 0.00000 -1.16743 -0.76129
|
|
112 3PX 0.00965 0.00000 0.00000 0.00000 0.00000
|
|
113 3PY 0.00000 0.14600 0.00000 0.05986 0.12530
|
|
114 3PZ 0.00000 0.00000 0.01095 0.00000 0.00000
|
|
56 57 58 59 60
|
|
(A2U)--V (E1U)--V (E1U)--V (A2G)--V (B1G)--V
|
|
Eigenvalues -- 1.04847 1.10718 1.10718 1.12799 1.15284
|
|
1 1 C 1S 0.00000 -0.01328 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.84882 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 4.11230 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.31473 -0.46513 0.00000
|
|
5 4PY 0.00000 -0.15126 0.00000 0.00000 0.00000
|
|
6 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 -3.09707 5.10018 0.00000
|
|
8 5PY 0.00000 0.41017 0.00000 0.00000 0.00000
|
|
9 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.05167 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.31495
|
|
12 6D-1 0.28645 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.06767 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.18155 -0.21839 0.00000
|
|
15 2 C 1S 0.00000 -0.00664 -0.01150 0.00000 0.00000
|
|
16 2S 0.00000 -0.42441 -0.73510 0.00000 0.00000
|
|
17 3S 0.00000 2.05615 3.56135 0.00000 0.00000
|
|
18 4PX 0.00000 -0.20178 -0.03476 -0.23256 0.00000
|
|
19 4PY 0.00000 0.19823 -0.20178 0.40281 0.00000
|
|
20 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 1.51868 -0.46664 2.55009 0.00000
|
|
22 5PY 0.00000 -2.22026 1.51868 -4.41689 0.00000
|
|
23 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.02583 0.04474 0.00000 0.00000
|
|
25 6D+1 0.24807 0.00000 0.00000 0.00000 -0.15748
|
|
26 6D-1 0.14322 0.00000 0.00000 0.00000 0.27276
|
|
27 6D+2 0.00000 -0.15308 0.04931 -0.18913 0.00000
|
|
28 6D-2 0.00000 0.04931 -0.09614 0.10920 0.00000
|
|
29 3 C 1S 0.00000 0.00664 -0.01150 0.00000 0.00000
|
|
30 2S 0.00000 0.42441 -0.73510 0.00000 0.00000
|
|
31 3S 0.00000 -2.05615 3.56135 0.00000 0.00000
|
|
32 4PX 0.00000 0.20178 -0.03476 0.23256 0.00000
|
|
33 4PY 0.00000 0.19823 0.20178 0.40281 0.00000
|
|
34 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 -1.51868 -0.46664 -2.55009 0.00000
|
|
36 5PY 0.00000 -2.22026 -1.51868 -4.41689 0.00000
|
|
37 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00000 -0.02583 0.04474 0.00000 0.00000
|
|
39 6D+1 0.24807 0.00000 0.00000 0.00000 -0.15748
|
|
40 6D-1 -0.14322 0.00000 0.00000 0.00000 -0.27276
|
|
41 6D+2 0.00000 0.15308 0.04931 0.18913 0.00000
|
|
42 6D-2 0.00000 0.04931 0.09614 0.10920 0.00000
|
|
43 4 C 1S 0.00000 0.01328 0.00000 0.00000 0.00000
|
|
44 2S 0.00000 0.84882 0.00000 0.00000 0.00000
|
|
45 3S 0.00000 -4.11230 0.00000 0.00000 0.00000
|
|
46 4PX 0.00000 0.00000 0.31473 0.46513 0.00000
|
|
47 4PY 0.00000 -0.15126 0.00000 0.00000 0.00000
|
|
48 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 -3.09707 -5.10018 0.00000
|
|
50 5PY 0.00000 0.41017 0.00000 0.00000 0.00000
|
|
51 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00000 -0.05167 0.00000 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.31495
|
|
54 6D-1 -0.28645 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00000 -0.06767 0.00000 0.00000 0.00000
|
|
56 6D-2 0.00000 0.00000 -0.18155 -0.21839 0.00000
|
|
57 5 C 1S 0.00000 0.00664 0.01150 0.00000 0.00000
|
|
58 2S 0.00000 0.42441 0.73510 0.00000 0.00000
|
|
59 3S 0.00000 -2.05615 -3.56135 0.00000 0.00000
|
|
60 4PX 0.00000 -0.20178 -0.03476 0.23256 0.00000
|
|
61 4PY 0.00000 0.19823 -0.20178 -0.40281 0.00000
|
|
62 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 1.51868 -0.46664 -2.55009 0.00000
|
|
64 5PY 0.00000 -2.22026 1.51868 4.41689 0.00000
|
|
65 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 -0.02583 -0.04474 0.00000 0.00000
|
|
67 6D+1 -0.24807 0.00000 0.00000 0.00000 -0.15748
|
|
68 6D-1 -0.14322 0.00000 0.00000 0.00000 0.27276
|
|
69 6D+2 0.00000 0.15308 -0.04931 -0.18913 0.00000
|
|
70 6D-2 0.00000 -0.04931 0.09614 0.10920 0.00000
|
|
71 6 C 1S 0.00000 -0.00664 0.01150 0.00000 0.00000
|
|
72 2S 0.00000 -0.42441 0.73510 0.00000 0.00000
|
|
73 3S 0.00000 2.05615 -3.56135 0.00000 0.00000
|
|
74 4PX 0.00000 0.20178 -0.03476 -0.23256 0.00000
|
|
75 4PY 0.00000 0.19823 0.20178 -0.40281 0.00000
|
|
76 4PZ 0.09072 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX 0.00000 -1.51868 -0.46664 2.55009 0.00000
|
|
78 5PY 0.00000 -2.22026 -1.51868 4.41689 0.00000
|
|
79 5PZ -0.02054 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00000 0.02583 -0.04474 0.00000 0.00000
|
|
81 6D+1 -0.24807 0.00000 0.00000 0.00000 -0.15748
|
|
82 6D-1 0.14322 0.00000 0.00000 0.00000 -0.27276
|
|
83 6D+2 0.00000 -0.15308 -0.04931 0.18913 0.00000
|
|
84 6D-2 0.00000 -0.04931 -0.09614 0.10920 0.00000
|
|
85 7 H 1S 0.00000 -0.09344 -0.16184 0.00000 0.00000
|
|
86 2S 0.00000 -0.26350 -0.45639 0.00000 0.00000
|
|
87 3PX 0.00000 0.04778 0.09288 -0.02570 0.00000
|
|
88 3PY 0.00000 0.03771 0.04778 0.04451 0.00000
|
|
89 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.09344 -0.16184 0.00000 0.00000
|
|
91 2S 0.00000 0.26350 -0.45639 0.00000 0.00000
|
|
92 3PX 0.00000 -0.04778 0.09288 0.02570 0.00000
|
|
93 3PY 0.00000 0.03771 -0.04778 0.04451 0.00000
|
|
94 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.18687 0.00000 0.00000 0.00000
|
|
96 2S 0.00000 0.52699 0.00000 0.00000 0.00000
|
|
97 3PX 0.00000 0.00000 0.01012 0.05140 0.00000
|
|
98 3PY 0.00000 0.12046 0.00000 0.00000 0.00000
|
|
99 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S 0.00000 0.09344 0.16184 0.00000 0.00000
|
|
101 2S 0.00000 0.26350 0.45639 0.00000 0.00000
|
|
102 3PX 0.00000 0.04778 0.09288 0.02570 0.00000
|
|
103 3PY 0.00000 0.03771 0.04778 -0.04451 0.00000
|
|
104 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
|
|
105 11 H 1S 0.00000 -0.09344 0.16184 0.00000 0.00000
|
|
106 2S 0.00000 -0.26350 0.45639 0.00000 0.00000
|
|
107 3PX 0.00000 -0.04778 0.09288 -0.02570 0.00000
|
|
108 3PY 0.00000 0.03771 -0.04778 -0.04451 0.00000
|
|
109 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
|
|
110 12 H 1S 0.00000 -0.18687 0.00000 0.00000 0.00000
|
|
111 2S 0.00000 -0.52699 0.00000 0.00000 0.00000
|
|
112 3PX 0.00000 0.00000 0.01012 -0.05140 0.00000
|
|
113 3PY 0.00000 0.12046 0.00000 0.00000 0.00000
|
|
114 3PZ 0.11582 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(E2G)--V (E2G)--V (E1G)--V (E1G)--V (E1U)--V
|
|
Eigenvalues -- 1.20436 1.20436 1.24604 1.24604 1.24710
|
|
1 1 C 1S 0.00000 -0.03643 0.00000 0.00000 -0.00841
|
|
2 2S 0.00000 -0.95467 0.00000 0.00000 0.28003
|
|
3 3S 0.00000 4.09058 0.00000 0.00000 1.47322
|
|
4 4PX 0.08308 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 -0.07742 0.00000 0.00000 -0.34270
|
|
6 4PZ 0.00000 0.00000 0.00000 0.17377 0.00000
|
|
7 5PX -1.13492 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.52113 0.00000 0.00000 1.66931
|
|
9 5PZ 0.00000 0.00000 0.00000 -0.19948 0.00000
|
|
10 6D 0 0.00000 0.01660 0.00000 0.00000 -0.08569
|
|
11 6D+1 0.00000 0.00000 -0.00606 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.39387 0.00000
|
|
13 6D+2 0.00000 0.12053 0.00000 0.00000 0.05604
|
|
14 6D-2 0.14380 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.03155 0.01822 0.00000 0.00000 -0.00420
|
|
16 2S -0.82677 0.47733 0.00000 0.00000 0.14001
|
|
17 3S 3.54254 -2.04529 0.00000 0.00000 0.73661
|
|
18 4PX -0.07883 -0.00245 0.00000 0.00000 -0.11014
|
|
19 4PY 0.00245 0.08166 0.00000 0.00000 -0.15193
|
|
20 4PZ 0.00000 0.00000 0.15049 0.08688 0.00000
|
|
21 5PX 0.67458 0.26578 0.00000 0.00000 1.25666
|
|
22 5PY -0.26578 -0.98147 0.00000 0.00000 -0.50730
|
|
23 5PZ 0.00000 0.00000 -0.17276 -0.09974 0.00000
|
|
24 6D 0 0.01437 -0.00830 0.00000 0.00000 -0.04285
|
|
25 6D+1 0.00000 0.00000 0.29389 0.17317 0.00000
|
|
26 6D-1 0.00000 0.00000 0.17317 0.09393 0.00000
|
|
27 6D+2 -0.11446 -0.07772 0.00000 0.00000 0.07492
|
|
28 6D-2 -0.05445 0.11446 0.00000 0.00000 -0.07561
|
|
29 3 C 1S 0.03155 0.01822 0.00000 0.00000 0.00420
|
|
30 2S 0.82677 0.47733 0.00000 0.00000 -0.14001
|
|
31 3S -3.54254 -2.04529 0.00000 0.00000 -0.73661
|
|
32 4PX 0.07883 -0.00245 0.00000 0.00000 0.11014
|
|
33 4PY 0.00245 -0.08166 0.00000 0.00000 -0.15193
|
|
34 4PZ 0.00000 0.00000 0.15049 -0.08688 0.00000
|
|
35 5PX -0.67458 0.26578 0.00000 0.00000 -1.25666
|
|
36 5PY -0.26578 0.98147 0.00000 0.00000 -0.50730
|
|
37 5PZ 0.00000 0.00000 -0.17276 0.09974 0.00000
|
|
38 6D 0 -0.01437 -0.00830 0.00000 0.00000 0.04285
|
|
39 6D+1 0.00000 0.00000 0.29389 -0.17317 0.00000
|
|
40 6D-1 0.00000 0.00000 -0.17317 0.09393 0.00000
|
|
41 6D+2 0.11446 -0.07772 0.00000 0.00000 -0.07492
|
|
42 6D-2 -0.05445 -0.11446 0.00000 0.00000 -0.07561
|
|
43 4 C 1S 0.00000 -0.03643 0.00000 0.00000 0.00841
|
|
44 2S 0.00000 -0.95467 0.00000 0.00000 -0.28003
|
|
45 3S 0.00000 4.09058 0.00000 0.00000 -1.47322
|
|
46 4PX -0.08308 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 0.07742 0.00000 0.00000 -0.34270
|
|
48 4PZ 0.00000 0.00000 0.00000 -0.17377 0.00000
|
|
49 5PX 1.13492 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 -0.52113 0.00000 0.00000 1.66931
|
|
51 5PZ 0.00000 0.00000 0.00000 0.19948 0.00000
|
|
52 6D 0 0.00000 0.01660 0.00000 0.00000 0.08569
|
|
53 6D+1 0.00000 0.00000 -0.00606 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.39387 0.00000
|
|
55 6D+2 0.00000 0.12053 0.00000 0.00000 -0.05604
|
|
56 6D-2 0.14380 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.03155 0.01822 0.00000 0.00000 0.00420
|
|
58 2S -0.82677 0.47733 0.00000 0.00000 -0.14001
|
|
59 3S 3.54254 -2.04529 0.00000 0.00000 -0.73661
|
|
60 4PX 0.07883 0.00245 0.00000 0.00000 -0.11014
|
|
61 4PY -0.00245 -0.08166 0.00000 0.00000 -0.15193
|
|
62 4PZ 0.00000 0.00000 -0.15049 -0.08688 0.00000
|
|
63 5PX -0.67458 -0.26578 0.00000 0.00000 1.25666
|
|
64 5PY 0.26578 0.98147 0.00000 0.00000 -0.50730
|
|
65 5PZ 0.00000 0.00000 0.17276 0.09974 0.00000
|
|
66 6D 0 0.01437 -0.00830 0.00000 0.00000 0.04285
|
|
67 6D+1 0.00000 0.00000 0.29389 0.17317 0.00000
|
|
68 6D-1 0.00000 0.00000 0.17317 0.09393 0.00000
|
|
69 6D+2 -0.11446 -0.07772 0.00000 0.00000 -0.07492
|
|
70 6D-2 -0.05445 0.11446 0.00000 0.00000 0.07561
|
|
71 6 C 1S 0.03155 0.01822 0.00000 0.00000 -0.00420
|
|
72 2S 0.82677 0.47733 0.00000 0.00000 0.14001
|
|
73 3S -3.54254 -2.04529 0.00000 0.00000 0.73661
|
|
74 4PX -0.07883 0.00245 0.00000 0.00000 0.11014
|
|
75 4PY -0.00245 0.08166 0.00000 0.00000 -0.15193
|
|
76 4PZ 0.00000 0.00000 -0.15049 0.08688 0.00000
|
|
77 5PX 0.67458 -0.26578 0.00000 0.00000 -1.25666
|
|
78 5PY 0.26578 -0.98147 0.00000 0.00000 -0.50730
|
|
79 5PZ 0.00000 0.00000 0.17276 -0.09974 0.00000
|
|
80 6D 0 -0.01437 -0.00830 0.00000 0.00000 -0.04285
|
|
81 6D+1 0.00000 0.00000 0.29389 -0.17317 0.00000
|
|
82 6D-1 0.00000 0.00000 -0.17317 0.09393 0.00000
|
|
83 6D+2 0.11446 -0.07772 0.00000 0.00000 0.07492
|
|
84 6D-2 -0.05445 -0.11446 0.00000 0.00000 0.07561
|
|
85 7 H 1S -0.43048 0.24854 0.00000 0.00000 -0.32675
|
|
86 2S -0.56334 0.32524 0.00000 0.00000 -0.36186
|
|
87 3PX 0.06489 -0.02002 0.00000 0.00000 0.03632
|
|
88 3PY 0.02002 -0.04177 0.00000 0.00000 -0.06660
|
|
89 3PZ 0.00000 0.00000 0.20684 0.11942 0.00000
|
|
90 8 H 1S 0.43048 0.24854 0.00000 0.00000 0.32675
|
|
91 2S 0.56334 0.32524 0.00000 0.00000 0.36186
|
|
92 3PX -0.06489 -0.02002 0.00000 0.00000 -0.03632
|
|
93 3PY 0.02002 0.04177 0.00000 0.00000 -0.06660
|
|
94 3PZ 0.00000 0.00000 0.20684 -0.11942 0.00000
|
|
95 9 H 1S 0.00000 -0.49708 0.00000 0.00000 0.65350
|
|
96 2S 0.00000 -0.65049 0.00000 0.00000 0.72372
|
|
97 3PX 0.03021 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 -0.07645 0.00000 0.00000 -0.00370
|
|
99 3PZ 0.00000 0.00000 0.00000 -0.23884 0.00000
|
|
100 10 H 1S -0.43048 0.24854 0.00000 0.00000 0.32675
|
|
101 2S -0.56334 0.32524 0.00000 0.00000 0.36186
|
|
102 3PX -0.06489 0.02002 0.00000 0.00000 0.03632
|
|
103 3PY -0.02002 0.04177 0.00000 0.00000 -0.06660
|
|
104 3PZ 0.00000 0.00000 -0.20684 -0.11942 0.00000
|
|
105 11 H 1S 0.43048 0.24854 0.00000 0.00000 -0.32675
|
|
106 2S 0.56334 0.32524 0.00000 0.00000 -0.36186
|
|
107 3PX 0.06489 0.02002 0.00000 0.00000 -0.03632
|
|
108 3PY -0.02002 -0.04177 0.00000 0.00000 -0.06660
|
|
109 3PZ 0.00000 0.00000 -0.20684 0.11942 0.00000
|
|
110 12 H 1S 0.00000 -0.49708 0.00000 0.00000 -0.65350
|
|
111 2S 0.00000 -0.65049 0.00000 0.00000 -0.72372
|
|
112 3PX -0.03021 0.00000 0.00000 0.00000 0.00000
|
|
113 3PY 0.00000 0.07645 0.00000 0.00000 -0.00370
|
|
114 3PZ 0.00000 0.00000 0.00000 0.23884 0.00000
|
|
66 67 68 69 70
|
|
(E1U)--V (B1U)--V (E2U)--V (E2U)--V (A1G)--V
|
|
Eigenvalues -- 1.24710 1.31564 1.32104 1.32104 1.47222
|
|
1 1 C 1S 0.00000 0.01840 0.00000 0.00000 0.02299
|
|
2 2S 0.00000 -0.38424 0.00000 0.00000 0.26506
|
|
3 3S 0.00000 -1.67396 0.00000 0.00000 -0.41523
|
|
4 4PX -0.08834 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.17442 0.00000 0.00000 -0.11306
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.16333 0.00000
|
|
7 5PX -1.23283 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 2.54755 0.00000 0.00000 -0.17813
|
|
9 5PZ 0.00000 0.00000 0.00000 0.14903 0.00000
|
|
10 6D 0 0.00000 0.06880 0.00000 0.00000 0.33354
|
|
11 6D+1 0.00000 0.00000 0.35008 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 -0.21158 0.00000
|
|
13 6D+2 0.00000 0.14088 0.00000 0.00000 0.15286
|
|
14 6D-2 -0.11857 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00728 -0.01840 0.00000 0.00000 0.02299
|
|
16 2S 0.24251 0.38424 0.00000 0.00000 0.26506
|
|
17 3S 1.27585 1.67396 0.00000 0.00000 -0.41523
|
|
18 4PX -0.27911 -0.15105 0.00000 0.00000 -0.09792
|
|
19 4PY -0.11014 -0.08721 0.00000 0.00000 -0.05653
|
|
20 4PZ 0.00000 0.00000 -0.14145 0.08167 0.00000
|
|
21 5PX 0.94377 -2.20624 0.00000 0.00000 -0.15426
|
|
22 5PY 1.25666 -1.27378 0.00000 0.00000 -0.08906
|
|
23 5PZ 0.00000 0.00000 0.12906 -0.07451 0.00000
|
|
24 6D 0 -0.07421 -0.06880 0.00000 0.00000 0.33354
|
|
25 6D+1 0.00000 0.00000 -0.24620 -0.05997 0.00000
|
|
26 6D-1 0.00000 0.00000 0.05997 0.31545 0.00000
|
|
27 6D+2 -0.07561 0.07044 0.00000 0.00000 -0.07643
|
|
28 6D-2 -0.01239 0.12201 0.00000 0.00000 -0.13238
|
|
29 3 C 1S -0.00728 0.01840 0.00000 0.00000 0.02299
|
|
30 2S 0.24251 -0.38424 0.00000 0.00000 0.26506
|
|
31 3S 1.27585 -1.67396 0.00000 0.00000 -0.41523
|
|
32 4PX -0.27911 0.15105 0.00000 0.00000 -0.09792
|
|
33 4PY 0.11014 -0.08721 0.00000 0.00000 0.05653
|
|
34 4PZ 0.00000 0.00000 0.14145 0.08167 0.00000
|
|
35 5PX 0.94377 2.20624 0.00000 0.00000 -0.15426
|
|
36 5PY -1.25666 -1.27378 0.00000 0.00000 0.08906
|
|
37 5PZ 0.00000 0.00000 -0.12906 -0.07451 0.00000
|
|
38 6D 0 -0.07421 0.06880 0.00000 0.00000 0.33354
|
|
39 6D+1 0.00000 0.00000 0.24620 -0.05997 0.00000
|
|
40 6D-1 0.00000 0.00000 0.05997 -0.31545 0.00000
|
|
41 6D+2 -0.07561 -0.07044 0.00000 0.00000 -0.07643
|
|
42 6D-2 0.01239 0.12201 0.00000 0.00000 0.13238
|
|
43 4 C 1S 0.00000 -0.01840 0.00000 0.00000 0.02299
|
|
44 2S 0.00000 0.38424 0.00000 0.00000 0.26506
|
|
45 3S 0.00000 1.67396 0.00000 0.00000 -0.41523
|
|
46 4PX -0.08834 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 0.17442 0.00000 0.00000 0.11306
|
|
48 4PZ 0.00000 0.00000 0.00000 -0.16333 0.00000
|
|
49 5PX -1.23283 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 2.54755 0.00000 0.00000 0.17813
|
|
51 5PZ 0.00000 0.00000 0.00000 0.14903 0.00000
|
|
52 6D 0 0.00000 -0.06880 0.00000 0.00000 0.33354
|
|
53 6D+1 0.00000 0.00000 -0.35008 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.21158 0.00000
|
|
55 6D+2 0.00000 -0.14088 0.00000 0.00000 0.15286
|
|
56 6D-2 0.11857 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.00728 0.01840 0.00000 0.00000 0.02299
|
|
58 2S -0.24251 -0.38424 0.00000 0.00000 0.26506
|
|
59 3S -1.27585 -1.67396 0.00000 0.00000 -0.41523
|
|
60 4PX -0.27911 -0.15105 0.00000 0.00000 0.09792
|
|
61 4PY -0.11014 -0.08721 0.00000 0.00000 0.05653
|
|
62 4PZ 0.00000 0.00000 -0.14145 0.08167 0.00000
|
|
63 5PX 0.94377 -2.20624 0.00000 0.00000 0.15426
|
|
64 5PY 1.25666 -1.27378 0.00000 0.00000 0.08906
|
|
65 5PZ 0.00000 0.00000 0.12906 -0.07451 0.00000
|
|
66 6D 0 0.07421 0.06880 0.00000 0.00000 0.33354
|
|
67 6D+1 0.00000 0.00000 0.24620 0.05997 0.00000
|
|
68 6D-1 0.00000 0.00000 -0.05997 -0.31545 0.00000
|
|
69 6D+2 0.07561 -0.07044 0.00000 0.00000 -0.07643
|
|
70 6D-2 0.01239 -0.12201 0.00000 0.00000 -0.13238
|
|
71 6 C 1S 0.00728 -0.01840 0.00000 0.00000 0.02299
|
|
72 2S -0.24251 0.38424 0.00000 0.00000 0.26506
|
|
73 3S -1.27585 1.67396 0.00000 0.00000 -0.41523
|
|
74 4PX -0.27911 0.15105 0.00000 0.00000 0.09792
|
|
75 4PY 0.11014 -0.08721 0.00000 0.00000 -0.05653
|
|
76 4PZ 0.00000 0.00000 0.14145 0.08167 0.00000
|
|
77 5PX 0.94377 2.20624 0.00000 0.00000 0.15426
|
|
78 5PY -1.25666 -1.27378 0.00000 0.00000 -0.08906
|
|
79 5PZ 0.00000 0.00000 -0.12906 -0.07451 0.00000
|
|
80 6D 0 0.07421 -0.06880 0.00000 0.00000 0.33354
|
|
81 6D+1 0.00000 0.00000 -0.24620 0.05997 0.00000
|
|
82 6D-1 0.00000 0.00000 -0.05997 0.31545 0.00000
|
|
83 6D+2 0.07561 0.07044 0.00000 0.00000 -0.07643
|
|
84 6D-2 -0.01239 -0.12201 0.00000 0.00000 0.13238
|
|
85 7 H 1S -0.56595 0.56006 0.00000 0.00000 0.41640
|
|
86 2S -0.62676 0.79328 0.00000 0.00000 0.08540
|
|
87 3PX -0.02467 0.07955 0.00000 0.00000 0.05259
|
|
88 3PY 0.03632 0.04593 0.00000 0.00000 0.03036
|
|
89 3PZ 0.00000 0.00000 -0.21051 0.12154 0.00000
|
|
90 8 H 1S -0.56595 -0.56006 0.00000 0.00000 0.41640
|
|
91 2S -0.62676 -0.79328 0.00000 0.00000 0.08540
|
|
92 3PX -0.02467 -0.07955 0.00000 0.00000 0.05259
|
|
93 3PY -0.03632 0.04593 0.00000 0.00000 -0.03036
|
|
94 3PZ 0.00000 0.00000 0.21051 0.12154 0.00000
|
|
95 9 H 1S 0.00000 0.56006 0.00000 0.00000 0.41640
|
|
96 2S 0.00000 0.79328 0.00000 0.00000 0.08540
|
|
97 3PX -0.08757 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 -0.09186 0.00000 0.00000 -0.06073
|
|
99 3PZ 0.00000 0.00000 0.00000 -0.24307 0.00000
|
|
100 10 H 1S 0.56595 -0.56006 0.00000 0.00000 0.41640
|
|
101 2S 0.62676 -0.79328 0.00000 0.00000 0.08540
|
|
102 3PX -0.02467 0.07955 0.00000 0.00000 -0.05259
|
|
103 3PY 0.03632 0.04593 0.00000 0.00000 -0.03036
|
|
104 3PZ 0.00000 0.00000 -0.21051 0.12154 0.00000
|
|
105 11 H 1S 0.56595 0.56006 0.00000 0.00000 0.41640
|
|
106 2S 0.62676 0.79328 0.00000 0.00000 0.08540
|
|
107 3PX -0.02467 -0.07955 0.00000 0.00000 -0.05259
|
|
108 3PY -0.03632 0.04593 0.00000 0.00000 0.03036
|
|
109 3PZ 0.00000 0.00000 0.21051 0.12154 0.00000
|
|
110 12 H 1S 0.00000 -0.56006 0.00000 0.00000 0.41640
|
|
111 2S 0.00000 -0.79328 0.00000 0.00000 0.08540
|
|
112 3PX -0.08757 0.00000 0.00000 0.00000 0.00000
|
|
113 3PY 0.00000 -0.09186 0.00000 0.00000 0.06073
|
|
114 3PZ 0.00000 0.00000 0.00000 -0.24307 0.00000
|
|
71 72 73 74 75
|
|
(E2G)--V (E2G)--V (B2U)--V (E2U)--V (E2U)--V
|
|
Eigenvalues -- 1.51707 1.51707 1.71994 1.74507 1.74507
|
|
1 1 C 1S 0.00000 0.05165 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.66523 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -4.16364 0.00000 0.00000 0.00000
|
|
4 4PX -0.26248 0.00000 -0.24192 0.00000 0.00000
|
|
5 4PY 0.00000 -0.12392 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.19492
|
|
7 5PX -0.21130 0.00000 0.43877 0.00000 0.00000
|
|
8 5PY 0.00000 4.42074 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.60475
|
|
10 6D 0 0.00000 0.02334 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.44314 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.29937
|
|
13 6D+2 0.00000 0.13485 0.00000 0.00000 0.00000
|
|
14 6D-2 0.21898 0.00000 -0.33422 0.00000 0.00000
|
|
15 2 C 1S -0.04473 -0.02583 0.00000 0.00000 0.00000
|
|
16 2S -0.57610 -0.33261 0.00000 0.00000 0.00000
|
|
17 3S 3.60582 2.08182 0.00000 0.00000 0.00000
|
|
18 4PX 0.15856 -0.06000 0.12096 0.00000 0.00000
|
|
19 4PY -0.06000 0.22784 -0.20950 0.00000 0.00000
|
|
20 4PZ 0.00000 0.00000 0.00000 0.16880 -0.09746
|
|
21 5PX -3.26273 -2.00573 -0.21939 0.00000 0.00000
|
|
22 5PY -2.00573 -0.94671 0.37999 0.00000 0.00000
|
|
23 5PZ 0.00000 0.00000 0.00000 0.52373 -0.30238
|
|
24 6D 0 -0.02022 -0.01167 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.11374 0.32152
|
|
26 6D-1 0.00000 0.00000 0.00000 -0.32152 -0.25751
|
|
27 6D+2 -0.03643 0.19794 0.28944 0.00000 0.00000
|
|
28 6D-2 0.15588 -0.03643 -0.16711 0.00000 0.00000
|
|
29 3 C 1S 0.04473 -0.02583 0.00000 0.00000 0.00000
|
|
30 2S 0.57610 -0.33261 0.00000 0.00000 0.00000
|
|
31 3S -3.60582 2.08182 0.00000 0.00000 0.00000
|
|
32 4PX -0.15856 -0.06000 0.12096 0.00000 0.00000
|
|
33 4PY -0.06000 -0.22784 0.20950 0.00000 0.00000
|
|
34 4PZ 0.00000 0.00000 0.00000 -0.16880 -0.09746
|
|
35 5PX 3.26273 -2.00573 -0.21939 0.00000 0.00000
|
|
36 5PY -2.00573 0.94671 -0.37999 0.00000 0.00000
|
|
37 5PZ 0.00000 0.00000 0.00000 -0.52373 -0.30238
|
|
38 6D 0 0.02022 -0.01167 0.00000 0.00000 0.00000
|
|
39 6D+1 0.00000 0.00000 0.00000 0.11374 0.32152
|
|
40 6D-1 0.00000 0.00000 0.00000 -0.32152 0.25751
|
|
41 6D+2 0.03643 0.19794 0.28944 0.00000 0.00000
|
|
42 6D-2 0.15588 0.03643 0.16711 0.00000 0.00000
|
|
43 4 C 1S 0.00000 0.05165 0.00000 0.00000 0.00000
|
|
44 2S 0.00000 0.66523 0.00000 0.00000 0.00000
|
|
45 3S 0.00000 -4.16364 0.00000 0.00000 0.00000
|
|
46 4PX 0.26248 0.00000 -0.24192 0.00000 0.00000
|
|
47 4PY 0.00000 0.12392 0.00000 0.00000 0.00000
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.19492
|
|
49 5PX 0.21130 0.00000 0.43877 0.00000 0.00000
|
|
50 5PY 0.00000 -4.42074 0.00000 0.00000 0.00000
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.60475
|
|
52 6D 0 0.00000 0.02334 0.00000 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.44314 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.29937
|
|
55 6D+2 0.00000 0.13485 0.00000 0.00000 0.00000
|
|
56 6D-2 0.21898 0.00000 0.33422 0.00000 0.00000
|
|
57 5 C 1S -0.04473 -0.02583 0.00000 0.00000 0.00000
|
|
58 2S -0.57610 -0.33261 0.00000 0.00000 0.00000
|
|
59 3S 3.60582 2.08182 0.00000 0.00000 0.00000
|
|
60 4PX -0.15856 0.06000 0.12096 0.00000 0.00000
|
|
61 4PY 0.06000 -0.22784 -0.20950 0.00000 0.00000
|
|
62 4PZ 0.00000 0.00000 0.00000 0.16880 -0.09746
|
|
63 5PX 3.26273 2.00573 -0.21939 0.00000 0.00000
|
|
64 5PY 2.00573 0.94671 0.37999 0.00000 0.00000
|
|
65 5PZ 0.00000 0.00000 0.00000 0.52373 -0.30238
|
|
66 6D 0 -0.02022 -0.01167 0.00000 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.00000 0.11374 -0.32152
|
|
68 6D-1 0.00000 0.00000 0.00000 0.32152 0.25751
|
|
69 6D+2 -0.03643 0.19794 -0.28944 0.00000 0.00000
|
|
70 6D-2 0.15588 -0.03643 0.16711 0.00000 0.00000
|
|
71 6 C 1S 0.04473 -0.02583 0.00000 0.00000 0.00000
|
|
72 2S 0.57610 -0.33261 0.00000 0.00000 0.00000
|
|
73 3S -3.60582 2.08182 0.00000 0.00000 0.00000
|
|
74 4PX 0.15856 0.06000 0.12096 0.00000 0.00000
|
|
75 4PY 0.06000 0.22784 0.20950 0.00000 0.00000
|
|
76 4PZ 0.00000 0.00000 0.00000 -0.16880 -0.09746
|
|
77 5PX -3.26273 2.00573 -0.21939 0.00000 0.00000
|
|
78 5PY 2.00573 -0.94671 -0.37999 0.00000 0.00000
|
|
79 5PZ 0.00000 0.00000 0.00000 -0.52373 -0.30238
|
|
80 6D 0 0.02022 -0.01167 0.00000 0.00000 0.00000
|
|
81 6D+1 0.00000 0.00000 0.00000 -0.11374 -0.32152
|
|
82 6D-1 0.00000 0.00000 0.00000 0.32152 -0.25751
|
|
83 6D+2 0.03643 0.19794 -0.28944 0.00000 0.00000
|
|
84 6D-2 0.15588 0.03643 -0.16711 0.00000 0.00000
|
|
85 7 H 1S 0.60887 0.35153 0.00000 0.00000 0.00000
|
|
86 2S 1.10366 0.63720 0.00000 0.00000 0.00000
|
|
87 3PX 0.11650 0.09042 0.09628 0.00000 0.00000
|
|
88 3PY 0.09042 0.01209 -0.16676 0.00000 0.00000
|
|
89 3PZ 0.00000 0.00000 0.00000 -0.30895 0.17837
|
|
90 8 H 1S -0.60887 0.35153 0.00000 0.00000 0.00000
|
|
91 2S -1.10366 0.63720 0.00000 0.00000 0.00000
|
|
92 3PX -0.11650 0.09042 0.09628 0.00000 0.00000
|
|
93 3PY 0.09042 -0.01209 0.16676 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 0.30895 0.17837
|
|
95 9 H 1S 0.00000 -0.70306 0.00000 0.00000 0.00000
|
|
96 2S 0.00000 -1.27439 0.00000 0.00000 0.00000
|
|
97 3PX -0.04011 0.00000 -0.19255 0.00000 0.00000
|
|
98 3PY 0.00000 0.16870 0.00000 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 -0.35675
|
|
100 10 H 1S 0.60887 0.35153 0.00000 0.00000 0.00000
|
|
101 2S 1.10366 0.63720 0.00000 0.00000 0.00000
|
|
102 3PX -0.11650 -0.09042 0.09628 0.00000 0.00000
|
|
103 3PY -0.09042 -0.01209 -0.16676 0.00000 0.00000
|
|
104 3PZ 0.00000 0.00000 0.00000 -0.30895 0.17837
|
|
105 11 H 1S -0.60887 0.35153 0.00000 0.00000 0.00000
|
|
106 2S -1.10366 0.63720 0.00000 0.00000 0.00000
|
|
107 3PX 0.11650 -0.09042 0.09628 0.00000 0.00000
|
|
108 3PY -0.09042 0.01209 0.16676 0.00000 0.00000
|
|
109 3PZ 0.00000 0.00000 0.00000 0.30895 0.17837
|
|
110 12 H 1S 0.00000 -0.70306 0.00000 0.00000 0.00000
|
|
111 2S 0.00000 -1.27439 0.00000 0.00000 0.00000
|
|
112 3PX 0.04011 0.00000 -0.19255 0.00000 0.00000
|
|
113 3PY 0.00000 -0.16870 0.00000 0.00000 0.00000
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00000 -0.35675
|
|
76 77 78 79 80
|
|
(B2G)--V (A1G)--V (E2G)--V (E2G)--V (E1U)--V
|
|
Eigenvalues -- 1.76904 1.81548 1.87326 1.87326 1.90158
|
|
1 1 C 1S 0.00000 0.01492 0.00000 -0.01722 -0.02185
|
|
2 2S 0.00000 0.39681 0.00000 0.47244 -0.57757
|
|
3 3S 0.00000 -0.11822 0.00000 1.12329 0.68728
|
|
4 4PX 0.00000 0.00000 -0.03777 0.00000 0.00000
|
|
5 4PY 0.00000 -0.10080 0.00000 -0.25873 0.12302
|
|
6 4PZ 0.05129 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.98734 0.00000 0.00000
|
|
8 5PY 0.00000 0.21582 0.00000 0.42242 -0.18540
|
|
9 5PZ 0.86677 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.19218 0.00000 -0.02702 -0.32688
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.24063 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 -0.30919 0.00000 0.06389 -0.33079
|
|
14 6D-2 0.00000 0.00000 -0.33919 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.01492 0.01491 0.00861 -0.01093
|
|
16 2S 0.00000 0.39681 -0.40915 -0.23622 -0.28879
|
|
17 3S 0.00000 -0.11822 -0.97280 -0.56165 0.34364
|
|
18 4PX 0.00000 -0.08730 0.20349 0.09568 -0.04405
|
|
19 4PY 0.00000 -0.05040 0.09568 0.09301 0.19931
|
|
20 4PZ -0.05129 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.18691 -0.56365 0.24462 0.00958
|
|
22 5PY 0.00000 0.10791 0.24462 -0.84611 -0.20199
|
|
23 5PZ -0.86677 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.19218 0.02340 0.01351 -0.16344
|
|
25 6D+1 0.20839 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.12031 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.15459 0.17454 -0.23842 0.06467
|
|
28 6D-2 0.00000 0.26777 -0.03688 0.17454 0.15364
|
|
29 3 C 1S 0.00000 0.01492 -0.01491 0.00861 0.01093
|
|
30 2S 0.00000 0.39681 0.40915 -0.23622 0.28879
|
|
31 3S 0.00000 -0.11822 0.97280 -0.56165 -0.34364
|
|
32 4PX 0.00000 -0.08730 -0.20349 0.09568 0.04405
|
|
33 4PY 0.00000 0.05040 0.09568 -0.09301 0.19931
|
|
34 4PZ 0.05129 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.18691 0.56365 0.24462 -0.00958
|
|
36 5PY 0.00000 -0.10791 0.24462 0.84611 -0.20199
|
|
37 5PZ 0.86677 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00000 0.19218 -0.02340 0.01351 0.16344
|
|
39 6D+1 -0.20839 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.12031 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.00000 0.15459 -0.17454 -0.23842 -0.06467
|
|
42 6D-2 0.00000 -0.26777 -0.03688 -0.17454 0.15364
|
|
43 4 C 1S 0.00000 0.01492 0.00000 -0.01722 0.02185
|
|
44 2S 0.00000 0.39681 0.00000 0.47244 0.57757
|
|
45 3S 0.00000 -0.11822 0.00000 1.12329 -0.68728
|
|
46 4PX 0.00000 0.00000 0.03777 0.00000 0.00000
|
|
47 4PY 0.00000 0.10080 0.00000 0.25873 0.12302
|
|
48 4PZ -0.05129 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 -0.98734 0.00000 0.00000
|
|
50 5PY 0.00000 -0.21582 0.00000 -0.42242 -0.18540
|
|
51 5PZ -0.86677 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00000 0.19218 0.00000 -0.02702 0.32688
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.24063 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00000 -0.30919 0.00000 0.06389 0.33079
|
|
56 6D-2 0.00000 0.00000 -0.33919 0.00000 0.00000
|
|
57 5 C 1S 0.00000 0.01492 0.01491 0.00861 0.01093
|
|
58 2S 0.00000 0.39681 -0.40915 -0.23622 0.28879
|
|
59 3S 0.00000 -0.11822 -0.97280 -0.56165 -0.34364
|
|
60 4PX 0.00000 0.08730 -0.20349 -0.09568 -0.04405
|
|
61 4PY 0.00000 0.05040 -0.09568 -0.09301 0.19931
|
|
62 4PZ 0.05129 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 -0.18691 0.56365 -0.24462 0.00958
|
|
64 5PY 0.00000 -0.10791 -0.24462 0.84611 -0.20199
|
|
65 5PZ 0.86677 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 0.19218 0.02340 0.01351 0.16344
|
|
67 6D+1 0.20839 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.12031 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.15459 0.17454 -0.23842 -0.06467
|
|
70 6D-2 0.00000 0.26777 -0.03688 0.17454 -0.15364
|
|
71 6 C 1S 0.00000 0.01492 -0.01491 0.00861 -0.01093
|
|
72 2S 0.00000 0.39681 0.40915 -0.23622 -0.28879
|
|
73 3S 0.00000 -0.11822 0.97280 -0.56165 0.34364
|
|
74 4PX 0.00000 0.08730 0.20349 -0.09568 0.04405
|
|
75 4PY 0.00000 -0.05040 -0.09568 0.09301 0.19931
|
|
76 4PZ -0.05129 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX 0.00000 -0.18691 -0.56365 -0.24462 -0.00958
|
|
78 5PY 0.00000 0.10791 -0.24462 -0.84611 -0.20199
|
|
79 5PZ -0.86677 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00000 0.19218 -0.02340 0.01351 -0.16344
|
|
81 6D+1 -0.20839 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.12031 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 0.00000 0.15459 -0.17454 -0.23842 0.06467
|
|
84 6D-2 0.00000 -0.26777 -0.03688 -0.17454 -0.15364
|
|
85 7 H 1S 0.00000 -0.21498 0.16198 0.09352 -0.17795
|
|
86 2S 0.00000 0.03815 0.10241 0.05913 0.08111
|
|
87 3PX 0.00000 -0.11012 0.07968 -0.23497 -0.00341
|
|
88 3PY 0.00000 -0.06358 -0.23497 0.35100 -0.22672
|
|
89 3PZ 0.36740 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 -0.21498 -0.16198 0.09352 0.17795
|
|
91 2S 0.00000 0.03815 -0.10241 0.05913 -0.08111
|
|
92 3PX 0.00000 -0.11012 -0.07968 -0.23497 0.00341
|
|
93 3PY 0.00000 0.06358 -0.23497 -0.35100 -0.22672
|
|
94 3PZ -0.36740 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 -0.21498 0.00000 -0.18704 0.35589
|
|
96 2S 0.00000 0.03815 0.00000 -0.11826 -0.16223
|
|
97 3PX 0.00000 0.00000 0.48666 0.00000 0.00000
|
|
98 3PY 0.00000 0.12715 0.00000 -0.05598 -0.23263
|
|
99 3PZ 0.36740 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S 0.00000 -0.21498 0.16198 0.09352 0.17795
|
|
101 2S 0.00000 0.03815 0.10241 0.05913 -0.08111
|
|
102 3PX 0.00000 0.11012 -0.07968 0.23497 -0.00341
|
|
103 3PY 0.00000 0.06358 0.23497 -0.35100 -0.22672
|
|
104 3PZ -0.36740 0.00000 0.00000 0.00000 0.00000
|
|
105 11 H 1S 0.00000 -0.21498 -0.16198 0.09352 -0.17795
|
|
106 2S 0.00000 0.03815 -0.10241 0.05913 0.08111
|
|
107 3PX 0.00000 0.11012 0.07968 0.23497 0.00341
|
|
108 3PY 0.00000 -0.06358 0.23497 0.35100 -0.22672
|
|
109 3PZ 0.36740 0.00000 0.00000 0.00000 0.00000
|
|
110 12 H 1S 0.00000 -0.21498 0.00000 -0.18704 -0.35589
|
|
111 2S 0.00000 0.03815 0.00000 -0.11826 0.16223
|
|
112 3PX 0.00000 0.00000 -0.48666 0.00000 0.00000
|
|
113 3PY 0.00000 -0.12715 0.00000 0.05598 -0.23263
|
|
114 3PZ -0.36740 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
(E1U)--V (A2U)--V (E1G)--V (E1G)--V (E1U)--V
|
|
Eigenvalues -- 1.90158 1.90165 1.95423 1.95423 1.96556
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4PX 0.22474 0.00000 0.00000 0.00000 -0.07034
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 -0.10392 0.00000 0.02491 0.00000
|
|
7 5PX -0.20752 0.00000 0.00000 0.00000 3.02695
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 -0.06593 0.00000 0.02242 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 -0.38440 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.25191 0.00000 0.45939 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.02403 0.00000 0.00000 0.00000 -0.20732
|
|
15 2 C 1S -0.01892 0.00000 0.00000 0.00000 0.00855
|
|
16 2S -0.50019 0.00000 0.00000 0.00000 -0.19169
|
|
17 3S 0.59520 0.00000 0.00000 0.00000 -2.56256
|
|
18 4PX 0.14845 0.00000 0.00000 0.00000 0.11495
|
|
19 4PY -0.04405 0.00000 0.00000 0.00000 0.10698
|
|
20 4PZ 0.00000 -0.10392 -0.02158 0.01246 0.00000
|
|
21 5PX -0.19093 0.00000 0.00000 0.00000 0.25713
|
|
22 5PY 0.00958 0.00000 0.00000 0.00000 -1.59916
|
|
23 5PZ 0.00000 -0.06593 -0.01942 0.01121 0.00000
|
|
24 6D 0 -0.28308 0.00000 0.00000 0.00000 -0.04682
|
|
25 6D+1 0.00000 -0.21816 -0.44064 0.03247 0.00000
|
|
26 6D-1 0.00000 -0.12596 -0.03247 0.40315 0.00000
|
|
27 6D+2 0.15364 0.00000 0.00000 0.00000 -0.20549
|
|
28 6D-2 0.24208 0.00000 0.00000 0.00000 -0.14860
|
|
29 3 C 1S -0.01892 0.00000 0.00000 0.00000 0.00855
|
|
30 2S -0.50019 0.00000 0.00000 0.00000 -0.19169
|
|
31 3S 0.59520 0.00000 0.00000 0.00000 -2.56256
|
|
32 4PX 0.14845 0.00000 0.00000 0.00000 0.11495
|
|
33 4PY 0.04405 0.00000 0.00000 0.00000 -0.10698
|
|
34 4PZ 0.00000 -0.10392 -0.02158 -0.01246 0.00000
|
|
35 5PX -0.19093 0.00000 0.00000 0.00000 0.25713
|
|
36 5PY -0.00958 0.00000 0.00000 0.00000 1.59916
|
|
37 5PZ 0.00000 -0.06593 -0.01942 -0.01121 0.00000
|
|
38 6D 0 -0.28308 0.00000 0.00000 0.00000 -0.04682
|
|
39 6D+1 0.00000 -0.21816 -0.44064 -0.03247 0.00000
|
|
40 6D-1 0.00000 0.12596 0.03247 0.40315 0.00000
|
|
41 6D+2 0.15364 0.00000 0.00000 0.00000 -0.20549
|
|
42 6D-2 -0.24208 0.00000 0.00000 0.00000 0.14860
|
|
43 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 4PX 0.22474 0.00000 0.00000 0.00000 -0.07034
|
|
47 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 4PZ 0.00000 -0.10392 0.00000 -0.02491 0.00000
|
|
49 5PX -0.20752 0.00000 0.00000 0.00000 3.02695
|
|
50 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 5PZ 0.00000 -0.06593 0.00000 -0.02242 0.00000
|
|
52 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 -0.38440 0.00000 0.00000
|
|
54 6D-1 0.00000 0.25191 0.00000 0.45939 0.00000
|
|
55 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 6D-2 -0.02403 0.00000 0.00000 0.00000 0.20732
|
|
57 5 C 1S 0.01892 0.00000 0.00000 0.00000 -0.00855
|
|
58 2S 0.50019 0.00000 0.00000 0.00000 0.19169
|
|
59 3S -0.59520 0.00000 0.00000 0.00000 2.56256
|
|
60 4PX 0.14845 0.00000 0.00000 0.00000 0.11495
|
|
61 4PY -0.04405 0.00000 0.00000 0.00000 0.10698
|
|
62 4PZ 0.00000 -0.10392 0.02158 -0.01246 0.00000
|
|
63 5PX -0.19093 0.00000 0.00000 0.00000 0.25713
|
|
64 5PY 0.00958 0.00000 0.00000 0.00000 -1.59916
|
|
65 5PZ 0.00000 -0.06593 0.01942 -0.01121 0.00000
|
|
66 6D 0 0.28308 0.00000 0.00000 0.00000 0.04682
|
|
67 6D+1 0.00000 0.21816 -0.44064 0.03247 0.00000
|
|
68 6D-1 0.00000 0.12596 -0.03247 0.40315 0.00000
|
|
69 6D+2 -0.15364 0.00000 0.00000 0.00000 0.20549
|
|
70 6D-2 -0.24208 0.00000 0.00000 0.00000 0.14860
|
|
71 6 C 1S 0.01892 0.00000 0.00000 0.00000 -0.00855
|
|
72 2S 0.50019 0.00000 0.00000 0.00000 0.19169
|
|
73 3S -0.59520 0.00000 0.00000 0.00000 2.56256
|
|
74 4PX 0.14845 0.00000 0.00000 0.00000 0.11495
|
|
75 4PY 0.04405 0.00000 0.00000 0.00000 -0.10698
|
|
76 4PZ 0.00000 -0.10392 0.02158 0.01246 0.00000
|
|
77 5PX -0.19093 0.00000 0.00000 0.00000 0.25713
|
|
78 5PY -0.00958 0.00000 0.00000 0.00000 1.59916
|
|
79 5PZ 0.00000 -0.06593 0.01942 0.01121 0.00000
|
|
80 6D 0 0.28308 0.00000 0.00000 0.00000 0.04682
|
|
81 6D+1 0.00000 0.21816 -0.44064 -0.03247 0.00000
|
|
82 6D-1 0.00000 -0.12596 0.03247 0.40315 0.00000
|
|
83 6D+2 -0.15364 0.00000 0.00000 0.00000 0.20549
|
|
84 6D-2 0.24208 0.00000 0.00000 0.00000 -0.14860
|
|
85 7 H 1S -0.30821 0.00000 0.00000 0.00000 0.48910
|
|
86 2S 0.14049 0.00000 0.00000 0.00000 0.12319
|
|
87 3PX -0.23066 0.00000 0.00000 0.00000 -0.06268
|
|
88 3PY -0.00341 0.00000 0.00000 0.00000 0.26266
|
|
89 3PZ 0.00000 0.46191 0.48769 -0.28157 0.00000
|
|
90 8 H 1S -0.30821 0.00000 0.00000 0.00000 0.48910
|
|
91 2S 0.14049 0.00000 0.00000 0.00000 0.12319
|
|
92 3PX -0.23066 0.00000 0.00000 0.00000 -0.06268
|
|
93 3PY 0.00341 0.00000 0.00000 0.00000 -0.26266
|
|
94 3PZ 0.00000 0.46191 0.48769 0.28157 0.00000
|
|
95 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 3PX -0.22476 0.00000 0.00000 0.00000 -0.51762
|
|
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PZ 0.00000 0.46191 0.00000 0.56314 0.00000
|
|
100 10 H 1S 0.30821 0.00000 0.00000 0.00000 -0.48910
|
|
101 2S -0.14049 0.00000 0.00000 0.00000 -0.12319
|
|
102 3PX -0.23066 0.00000 0.00000 0.00000 -0.06268
|
|
103 3PY -0.00341 0.00000 0.00000 0.00000 0.26266
|
|
104 3PZ 0.00000 0.46191 -0.48769 0.28157 0.00000
|
|
105 11 H 1S 0.30821 0.00000 0.00000 0.00000 -0.48910
|
|
106 2S -0.14049 0.00000 0.00000 0.00000 -0.12319
|
|
107 3PX -0.23066 0.00000 0.00000 0.00000 -0.06268
|
|
108 3PY 0.00341 0.00000 0.00000 0.00000 -0.26266
|
|
109 3PZ 0.00000 0.46191 -0.48769 -0.28157 0.00000
|
|
110 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 3PX -0.22476 0.00000 0.00000 0.00000 -0.51762
|
|
113 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 3PZ 0.00000 0.46191 0.00000 -0.56314 0.00000
|
|
86 87 88 89 90
|
|
(E1U)--V (B1U)--V (E1G)--V (E1G)--V (B2U)--V
|
|
Eigenvalues -- 1.96556 1.96565 2.09410 2.09410 2.12911
|
|
1 1 C 1S -0.00987 -0.10693 0.00000 0.00000 0.00000
|
|
2 2S 0.22134 -1.22121 0.00000 0.00000 0.00000
|
|
3 3S 2.95899 12.85285 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.07306
|
|
5 4PY -0.17672 0.04791 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.27905 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.11692
|
|
8 5PY 0.66615 -7.41209 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 -0.16426 0.00000
|
|
10 6D 0 0.05406 -0.02906 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.75452 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 -0.06256 0.00000
|
|
13 6D+2 -0.26724 -0.07880 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.28352
|
|
15 2 C 1S -0.00493 0.10693 0.00000 0.00000 0.00000
|
|
16 2S 0.11067 1.22121 0.00000 0.00000 0.00000
|
|
17 3S 1.47950 -12.85285 0.00000 0.00000 0.00000
|
|
18 4PX -0.10698 -0.04149 0.00000 0.00000 0.03653
|
|
19 4PY 0.00858 -0.02396 0.00000 0.00000 -0.06327
|
|
20 4PZ 0.00000 0.00000 -0.24167 -0.13953 0.00000
|
|
21 5PX 1.59916 6.41906 0.00000 0.00000 0.05846
|
|
22 5PY -2.10368 3.70605 0.00000 0.00000 -0.10126
|
|
23 5PZ 0.00000 0.00000 -0.14226 -0.08213 0.00000
|
|
24 6D 0 0.02703 0.02906 0.00000 0.00000 0.00000
|
|
25 6D+1 0.00000 0.00000 0.14171 -0.35381 0.00000
|
|
26 6D-1 0.00000 0.00000 -0.35381 0.55025 0.00000
|
|
27 6D+2 -0.08868 -0.03940 0.00000 0.00000 0.24554
|
|
28 6D-2 0.20549 -0.06824 0.00000 0.00000 -0.14176
|
|
29 3 C 1S 0.00493 -0.10693 0.00000 0.00000 0.00000
|
|
30 2S -0.11067 -1.22121 0.00000 0.00000 0.00000
|
|
31 3S -1.47950 12.85285 0.00000 0.00000 0.00000
|
|
32 4PX 0.10698 0.04149 0.00000 0.00000 0.03653
|
|
33 4PY 0.00858 -0.02396 0.00000 0.00000 0.06327
|
|
34 4PZ 0.00000 0.00000 -0.24167 0.13953 0.00000
|
|
35 5PX -1.59916 -6.41906 0.00000 0.00000 0.05846
|
|
36 5PY -2.10368 3.70605 0.00000 0.00000 0.10126
|
|
37 5PZ 0.00000 0.00000 -0.14226 0.08213 0.00000
|
|
38 6D 0 -0.02703 -0.02906 0.00000 0.00000 0.00000
|
|
39 6D+1 0.00000 0.00000 0.14171 0.35381 0.00000
|
|
40 6D-1 0.00000 0.00000 0.35381 0.55025 0.00000
|
|
41 6D+2 0.08868 0.03940 0.00000 0.00000 0.24554
|
|
42 6D-2 0.20549 -0.06824 0.00000 0.00000 0.14176
|
|
43 4 C 1S 0.00987 0.10693 0.00000 0.00000 0.00000
|
|
44 2S -0.22134 1.22121 0.00000 0.00000 0.00000
|
|
45 3S -2.95899 -12.85285 0.00000 0.00000 0.00000
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 -0.07306
|
|
47 4PY -0.17672 0.04791 0.00000 0.00000 0.00000
|
|
48 4PZ 0.00000 0.00000 0.00000 0.27905 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 -0.11692
|
|
50 5PY 0.66615 -7.41209 0.00000 0.00000 0.00000
|
|
51 5PZ 0.00000 0.00000 0.00000 0.16426 0.00000
|
|
52 6D 0 -0.05406 0.02906 0.00000 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.75452 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 -0.06256 0.00000
|
|
55 6D+2 0.26724 0.07880 0.00000 0.00000 0.00000
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.28352
|
|
57 5 C 1S 0.00493 -0.10693 0.00000 0.00000 0.00000
|
|
58 2S -0.11067 -1.22121 0.00000 0.00000 0.00000
|
|
59 3S -1.47950 12.85285 0.00000 0.00000 0.00000
|
|
60 4PX -0.10698 -0.04149 0.00000 0.00000 0.03653
|
|
61 4PY 0.00858 -0.02396 0.00000 0.00000 -0.06327
|
|
62 4PZ 0.00000 0.00000 0.24167 0.13953 0.00000
|
|
63 5PX 1.59916 6.41906 0.00000 0.00000 0.05846
|
|
64 5PY -2.10368 3.70605 0.00000 0.00000 -0.10126
|
|
65 5PZ 0.00000 0.00000 0.14226 0.08213 0.00000
|
|
66 6D 0 -0.02703 -0.02906 0.00000 0.00000 0.00000
|
|
67 6D+1 0.00000 0.00000 0.14171 -0.35381 0.00000
|
|
68 6D-1 0.00000 0.00000 -0.35381 0.55025 0.00000
|
|
69 6D+2 0.08868 0.03940 0.00000 0.00000 -0.24554
|
|
70 6D-2 -0.20549 0.06824 0.00000 0.00000 0.14176
|
|
71 6 C 1S -0.00493 0.10693 0.00000 0.00000 0.00000
|
|
72 2S 0.11067 1.22121 0.00000 0.00000 0.00000
|
|
73 3S 1.47950 -12.85285 0.00000 0.00000 0.00000
|
|
74 4PX 0.10698 0.04149 0.00000 0.00000 0.03653
|
|
75 4PY 0.00858 -0.02396 0.00000 0.00000 0.06327
|
|
76 4PZ 0.00000 0.00000 0.24167 -0.13953 0.00000
|
|
77 5PX -1.59916 -6.41906 0.00000 0.00000 0.05846
|
|
78 5PY -2.10368 3.70605 0.00000 0.00000 0.10126
|
|
79 5PZ 0.00000 0.00000 0.14226 -0.08213 0.00000
|
|
80 6D 0 0.02703 0.02906 0.00000 0.00000 0.00000
|
|
81 6D+1 0.00000 0.00000 0.14171 0.35381 0.00000
|
|
82 6D-1 0.00000 0.00000 0.35381 0.55025 0.00000
|
|
83 6D+2 -0.08868 -0.03940 0.00000 0.00000 -0.24554
|
|
84 6D-2 -0.20549 0.06824 0.00000 0.00000 -0.14176
|
|
85 7 H 1S -0.28238 -0.38812 0.00000 0.00000 0.00000
|
|
86 2S -0.07113 -1.61690 0.00000 0.00000 0.00000
|
|
87 3PX -0.26266 -0.14564 0.00000 0.00000 -0.23374
|
|
88 3PY 0.36597 -0.08409 0.00000 0.00000 0.40485
|
|
89 3PZ 0.00000 0.00000 0.26245 0.15153 0.00000
|
|
90 8 H 1S 0.28238 0.38812 0.00000 0.00000 0.00000
|
|
91 2S 0.07113 1.61690 0.00000 0.00000 0.00000
|
|
92 3PX 0.26266 0.14564 0.00000 0.00000 -0.23374
|
|
93 3PY 0.36597 -0.08409 0.00000 0.00000 -0.40485
|
|
94 3PZ 0.00000 0.00000 0.26245 -0.15153 0.00000
|
|
95 9 H 1S 0.56477 -0.38812 0.00000 0.00000 0.00000
|
|
96 2S 0.14225 -1.61690 0.00000 0.00000 0.00000
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.46749
|
|
98 3PY -0.08897 0.16817 0.00000 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 -0.30305 0.00000
|
|
100 10 H 1S 0.28238 0.38812 0.00000 0.00000 0.00000
|
|
101 2S 0.07113 1.61690 0.00000 0.00000 0.00000
|
|
102 3PX -0.26266 -0.14564 0.00000 0.00000 -0.23374
|
|
103 3PY 0.36597 -0.08409 0.00000 0.00000 0.40485
|
|
104 3PZ 0.00000 0.00000 -0.26245 -0.15153 0.00000
|
|
105 11 H 1S -0.28238 -0.38812 0.00000 0.00000 0.00000
|
|
106 2S -0.07113 -1.61690 0.00000 0.00000 0.00000
|
|
107 3PX 0.26266 0.14564 0.00000 0.00000 -0.23374
|
|
108 3PY 0.36597 -0.08409 0.00000 0.00000 -0.40485
|
|
109 3PZ 0.00000 0.00000 -0.26245 0.15153 0.00000
|
|
110 12 H 1S -0.56477 0.38812 0.00000 0.00000 0.00000
|
|
111 2S -0.14225 1.61690 0.00000 0.00000 0.00000
|
|
112 3PX 0.00000 0.00000 0.00000 0.00000 0.46749
|
|
113 3PY -0.08897 0.16817 0.00000 0.00000 0.00000
|
|
114 3PZ 0.00000 0.00000 0.00000 0.30305 0.00000
|
|
91 92 93 94 95
|
|
(E1U)--V (E1U)--V (A2G)--V (E2G)--V (E2G)--V
|
|
Eigenvalues -- 2.15041 2.15041 2.16912 2.17161 2.17161
|
|
1 1 C 1S 0.00000 -0.07009 0.00000 0.00000 -0.04299
|
|
2 2S 0.00000 -0.38761 0.00000 0.00000 0.39421
|
|
3 3S 0.00000 2.71154 0.00000 0.00000 1.67562
|
|
4 4PX -0.74160 0.00000 0.37447 -0.43000 0.00000
|
|
5 4PY 0.00000 -0.00701 0.00000 0.00000 -0.41275
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX -2.03726 0.00000 5.77443 -0.22256 0.00000
|
|
8 5PY 0.00000 -0.77462 0.00000 0.00000 -0.89500
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 -0.57678 0.00000 0.00000 -0.53977
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.23403 0.00000 0.00000 0.29432
|
|
14 6D-2 0.52659 0.00000 -0.36431 0.50713 0.00000
|
|
15 2 C 1S -0.06070 -0.03505 0.00000 -0.03723 0.02150
|
|
16 2S -0.33568 -0.19380 0.00000 0.34140 -0.19711
|
|
17 3S 2.34827 1.35577 0.00000 1.45113 -0.83781
|
|
18 4PX -0.19065 0.31809 0.18723 -0.20206 0.36492
|
|
19 4PY 0.31809 -0.55795 -0.32430 -0.36492 -0.21931
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -1.09028 0.54674 2.88722 -0.61561 0.48392
|
|
22 5PY 0.54674 -1.72160 -5.00080 -0.48392 0.05683
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.49951 -0.28839 0.00000 -0.46745 0.26988
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.12668 -0.45345 -0.31550 -0.34704 -0.30677
|
|
28 6D-2 -0.30717 0.12668 0.18215 -0.09396 0.34704
|
|
29 3 C 1S -0.06070 0.03505 0.00000 0.03723 0.02150
|
|
30 2S -0.33568 0.19380 0.00000 -0.34140 -0.19711
|
|
31 3S 2.34827 -1.35577 0.00000 -1.45113 -0.83781
|
|
32 4PX -0.19065 -0.31809 -0.18723 0.20206 0.36492
|
|
33 4PY -0.31809 -0.55795 -0.32430 -0.36492 0.21931
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX -1.09028 -0.54674 -2.88722 0.61561 0.48392
|
|
36 5PY -0.54674 -1.72160 -5.00080 -0.48392 -0.05683
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 -0.49951 0.28839 0.00000 0.46745 0.26988
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.12668 0.45345 0.31550 0.34704 -0.30677
|
|
42 6D-2 0.30717 0.12668 0.18215 -0.09396 -0.34704
|
|
43 4 C 1S 0.00000 0.07009 0.00000 0.00000 -0.04299
|
|
44 2S 0.00000 0.38761 0.00000 0.00000 0.39421
|
|
45 3S 0.00000 -2.71154 0.00000 0.00000 1.67562
|
|
46 4PX -0.74160 0.00000 -0.37447 0.43000 0.00000
|
|
47 4PY 0.00000 -0.00701 0.00000 0.00000 0.41275
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX -2.03726 0.00000 -5.77443 0.22256 0.00000
|
|
50 5PY 0.00000 -0.77462 0.00000 0.00000 0.89500
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00000 0.57678 0.00000 0.00000 -0.53977
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00000 -0.23403 0.00000 0.00000 0.29432
|
|
56 6D-2 -0.52659 0.00000 -0.36431 0.50713 0.00000
|
|
57 5 C 1S 0.06070 0.03505 0.00000 -0.03723 0.02150
|
|
58 2S 0.33568 0.19380 0.00000 0.34140 -0.19711
|
|
59 3S -2.34827 -1.35577 0.00000 1.45113 -0.83781
|
|
60 4PX -0.19065 0.31809 -0.18723 0.20206 -0.36492
|
|
61 4PY 0.31809 -0.55795 0.32430 0.36492 0.21931
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX -1.09028 0.54674 -2.88722 0.61561 -0.48392
|
|
64 5PY 0.54674 -1.72160 5.00080 0.48392 -0.05683
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.49951 0.28839 0.00000 -0.46745 0.26988
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 -0.12668 0.45345 -0.31550 -0.34704 -0.30677
|
|
70 6D-2 0.30717 -0.12668 0.18215 -0.09396 0.34704
|
|
71 6 C 1S 0.06070 -0.03505 0.00000 0.03723 0.02150
|
|
72 2S 0.33568 -0.19380 0.00000 -0.34140 -0.19711
|
|
73 3S -2.34827 1.35577 0.00000 -1.45113 -0.83781
|
|
74 4PX -0.19065 -0.31809 0.18723 -0.20206 -0.36492
|
|
75 4PY -0.31809 -0.55795 0.32430 0.36492 -0.21931
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX -1.09028 -0.54674 2.88722 -0.61561 -0.48392
|
|
78 5PY -0.54674 -1.72160 5.00080 0.48392 0.05683
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.49951 -0.28839 0.00000 0.46745 0.26988
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.12668 -0.45345 0.31550 0.34704 -0.30677
|
|
84 6D-2 -0.30717 -0.12668 0.18215 -0.09396 -0.34704
|
|
85 7 H 1S -0.12553 -0.07248 0.00000 0.00174 -0.00101
|
|
86 2S 0.21435 0.12376 0.00000 0.19873 -0.11474
|
|
87 3PX 0.12317 -0.00990 -0.22955 0.12306 0.13834
|
|
88 3PY -0.00990 0.13460 0.39760 -0.13834 -0.28280
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S -0.12553 0.07248 0.00000 -0.00174 -0.00101
|
|
91 2S 0.21435 -0.12376 0.00000 -0.19873 -0.11474
|
|
92 3PX 0.12317 0.00990 0.22955 -0.12306 0.13834
|
|
93 3PY 0.00990 0.13460 0.39760 -0.13834 0.28280
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.14495 0.00000 0.00000 0.00201
|
|
96 2S 0.00000 -0.24751 0.00000 0.00000 0.22947
|
|
97 3PX 0.14032 0.00000 0.45911 0.36267 0.00000
|
|
98 3PY 0.00000 0.11745 0.00000 0.00000 -0.04319
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S 0.12553 0.07248 0.00000 0.00174 -0.00101
|
|
101 2S -0.21435 -0.12376 0.00000 0.19873 -0.11474
|
|
102 3PX 0.12317 -0.00990 0.22955 -0.12306 -0.13834
|
|
103 3PY -0.00990 0.13460 -0.39760 0.13834 0.28280
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 11 H 1S 0.12553 -0.07248 0.00000 -0.00174 -0.00101
|
|
106 2S -0.21435 0.12376 0.00000 -0.19873 -0.11474
|
|
107 3PX 0.12317 0.00990 -0.22955 0.12306 -0.13834
|
|
108 3PY 0.00990 0.13460 -0.39760 0.13834 -0.28280
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 12 H 1S 0.00000 -0.14495 0.00000 0.00000 0.00201
|
|
111 2S 0.00000 0.24751 0.00000 0.00000 0.22947
|
|
112 3PX 0.14032 0.00000 -0.45911 -0.36267 0.00000
|
|
113 3PY 0.00000 0.11745 0.00000 0.00000 0.04319
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
(E2U)--V (E2U)--V (E2G)--V (E2G)--V (B1U)--V
|
|
Eigenvalues -- 2.27069 2.27069 2.28899 2.28899 2.33558
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.05858 -0.06316
|
|
2 2S 0.00000 0.00000 0.00000 -0.80247 -0.51375
|
|
3 3S 0.00000 0.00000 0.00000 3.33329 5.33779
|
|
4 4PX 0.00000 0.00000 -0.09793 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 -0.32080 -0.46197
|
|
6 4PZ 0.00000 -0.01427 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 -0.69705 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 -1.44854 -2.65596
|
|
9 5PZ 0.00000 0.00082 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 -0.40384 -0.39690
|
|
11 6D+1 0.11600 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.72923 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.26557 0.02267
|
|
14 6D-2 0.00000 0.00000 0.03984 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00000 -0.05073 0.02929 0.06316
|
|
16 2S 0.00000 0.00000 -0.69496 0.40123 0.51375
|
|
17 3S 0.00000 0.00000 2.88671 -1.66664 -5.33779
|
|
18 4PX 0.00000 0.00000 -0.21612 0.18131 0.40008
|
|
19 4PY 0.00000 0.00000 -0.18131 0.00675 0.23099
|
|
20 4PZ -0.01236 0.00713 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 -0.91214 0.92907 2.30013
|
|
22 5PY 0.00000 0.00000 -0.92907 -0.16065 1.32798
|
|
23 5PZ 0.00071 -0.00041 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 -0.34973 0.20192 0.39690
|
|
25 6D+1 0.51792 -0.36599 0.00000 0.00000 0.00000
|
|
26 6D-1 0.36599 -0.09531 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 0.09774 -0.09627 0.01133
|
|
28 6D-2 0.00000 0.00000 0.20914 -0.09774 0.01963
|
|
29 3 C 1S 0.00000 0.00000 0.05073 0.02929 -0.06316
|
|
30 2S 0.00000 0.00000 0.69496 0.40123 -0.51375
|
|
31 3S 0.00000 0.00000 -2.88671 -1.66664 5.33779
|
|
32 4PX 0.00000 0.00000 0.21612 0.18131 -0.40008
|
|
33 4PY 0.00000 0.00000 -0.18131 -0.00675 0.23099
|
|
34 4PZ 0.01236 0.00713 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 0.91214 0.92907 -2.30013
|
|
36 5PY 0.00000 0.00000 -0.92907 0.16065 1.32798
|
|
37 5PZ -0.00071 -0.00041 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00000 0.00000 0.34973 0.20192 -0.39690
|
|
39 6D+1 -0.51792 -0.36599 0.00000 0.00000 0.00000
|
|
40 6D-1 0.36599 0.09531 0.00000 0.00000 0.00000
|
|
41 6D+2 0.00000 0.00000 -0.09774 -0.09627 -0.01133
|
|
42 6D-2 0.00000 0.00000 0.20914 0.09774 0.01963
|
|
43 4 C 1S 0.00000 0.00000 0.00000 -0.05858 0.06316
|
|
44 2S 0.00000 0.00000 0.00000 -0.80247 0.51375
|
|
45 3S 0.00000 0.00000 0.00000 3.33329 -5.33779
|
|
46 4PX 0.00000 0.00000 0.09793 0.00000 0.00000
|
|
47 4PY 0.00000 0.00000 0.00000 0.32080 -0.46197
|
|
48 4PZ 0.00000 -0.01427 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.69705 0.00000 0.00000
|
|
50 5PY 0.00000 0.00000 0.00000 1.44854 -2.65596
|
|
51 5PZ 0.00000 0.00082 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00000 0.00000 0.00000 -0.40384 0.39690
|
|
53 6D+1 -0.11600 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 -0.72923 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00000 0.00000 0.00000 -0.26557 -0.02267
|
|
56 6D-2 0.00000 0.00000 0.03984 0.00000 0.00000
|
|
57 5 C 1S 0.00000 0.00000 -0.05073 0.02929 -0.06316
|
|
58 2S 0.00000 0.00000 -0.69496 0.40123 -0.51375
|
|
59 3S 0.00000 0.00000 2.88671 -1.66664 5.33779
|
|
60 4PX 0.00000 0.00000 0.21612 -0.18131 0.40008
|
|
61 4PY 0.00000 0.00000 0.18131 -0.00675 0.23099
|
|
62 4PZ -0.01236 0.00713 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.91214 -0.92907 2.30013
|
|
64 5PY 0.00000 0.00000 0.92907 0.16065 1.32798
|
|
65 5PZ 0.00071 -0.00041 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 0.00000 -0.34973 0.20192 -0.39690
|
|
67 6D+1 -0.51792 0.36599 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.36599 0.09531 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.00000 0.09774 -0.09627 -0.01133
|
|
70 6D-2 0.00000 0.00000 0.20914 -0.09774 -0.01963
|
|
71 6 C 1S 0.00000 0.00000 0.05073 0.02929 0.06316
|
|
72 2S 0.00000 0.00000 0.69496 0.40123 0.51375
|
|
73 3S 0.00000 0.00000 -2.88671 -1.66664 -5.33779
|
|
74 4PX 0.00000 0.00000 -0.21612 -0.18131 -0.40008
|
|
75 4PY 0.00000 0.00000 0.18131 0.00675 0.23099
|
|
76 4PZ 0.01236 0.00713 0.00000 0.00000 0.00000
|
|
77 5PX 0.00000 0.00000 -0.91214 -0.92907 -2.30013
|
|
78 5PY 0.00000 0.00000 0.92907 -0.16065 1.32798
|
|
79 5PZ -0.00071 -0.00041 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00000 0.00000 0.34973 0.20192 0.39690
|
|
81 6D+1 0.51792 0.36599 0.00000 0.00000 0.00000
|
|
82 6D-1 -0.36599 -0.09531 0.00000 0.00000 0.00000
|
|
83 6D+2 0.00000 0.00000 -0.09774 -0.09627 0.01133
|
|
84 6D-2 0.00000 0.00000 0.20914 0.09774 -0.01963
|
|
85 7 H 1S 0.00000 0.00000 -0.11953 0.06901 -0.06139
|
|
86 2S 0.00000 0.00000 0.50483 -0.29147 -0.71538
|
|
87 3PX 0.00000 0.00000 -0.38869 0.12736 0.30783
|
|
88 3PY 0.00000 0.00000 -0.12736 0.24163 0.17773
|
|
89 3PZ -0.49190 0.28400 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.11953 0.06901 0.06139
|
|
91 2S 0.00000 0.00000 -0.50483 -0.29147 0.71538
|
|
92 3PX 0.00000 0.00000 0.38869 0.12736 -0.30783
|
|
93 3PY 0.00000 0.00000 -0.12736 -0.24163 0.17773
|
|
94 3PZ 0.49190 0.28400 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 0.00000 -0.13802 -0.06139
|
|
96 2S 0.00000 0.00000 0.00000 0.58293 -0.71538
|
|
97 3PX 0.00000 0.00000 -0.16810 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.00000 0.46223 -0.35545
|
|
99 3PZ 0.00000 -0.56800 0.00000 0.00000 0.00000
|
|
100 10 H 1S 0.00000 0.00000 -0.11953 0.06901 0.06139
|
|
101 2S 0.00000 0.00000 0.50483 -0.29147 0.71538
|
|
102 3PX 0.00000 0.00000 0.38869 -0.12736 0.30783
|
|
103 3PY 0.00000 0.00000 0.12736 -0.24163 0.17773
|
|
104 3PZ -0.49190 0.28400 0.00000 0.00000 0.00000
|
|
105 11 H 1S 0.00000 0.00000 0.11953 0.06901 -0.06139
|
|
106 2S 0.00000 0.00000 -0.50483 -0.29147 -0.71538
|
|
107 3PX 0.00000 0.00000 -0.38869 -0.12736 -0.30783
|
|
108 3PY 0.00000 0.00000 0.12736 0.24163 0.17773
|
|
109 3PZ 0.49190 0.28400 0.00000 0.00000 0.00000
|
|
110 12 H 1S 0.00000 0.00000 0.00000 -0.13802 0.06139
|
|
111 2S 0.00000 0.00000 0.00000 0.58293 0.71538
|
|
112 3PX 0.00000 0.00000 0.16810 0.00000 0.00000
|
|
113 3PY 0.00000 0.00000 0.00000 -0.46223 -0.35545
|
|
114 3PZ 0.00000 -0.56800 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
(A1U)--V (B2G)--V (A1G)--V (E2G)--V (E2G)--V
|
|
Eigenvalues -- 2.50323 2.56884 2.71600 2.76994 2.76994
|
|
1 1 C 1S 0.00000 0.00000 0.00124 -0.08811 0.00000
|
|
2 2S 0.00000 0.00000 -0.42095 -0.36925 0.00000
|
|
3 3S 0.00000 0.00000 -0.40254 3.95550 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.49966
|
|
5 4PY 0.00000 0.00000 -0.47297 0.41385 0.00000
|
|
6 4PZ 0.00000 -0.09800 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 -0.64327
|
|
8 5PY 0.00000 0.00000 -0.28110 -1.22977 0.00000
|
|
9 5PZ 0.00000 -0.01833 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.12299 -0.65551 0.00000
|
|
11 6D+1 0.77788 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.63738 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.33264 0.21318 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 -0.33782
|
|
15 2 C 1S 0.00000 0.00000 0.00124 0.04405 -0.07630
|
|
16 2S 0.00000 0.00000 -0.42095 0.18463 -0.31978
|
|
17 3S 0.00000 0.00000 -0.40254 -1.97775 3.42557
|
|
18 4PX 0.00000 0.00000 -0.40960 0.03716 0.43531
|
|
19 4PY 0.00000 0.00000 -0.23648 -0.47821 -0.03716
|
|
20 4PZ 0.00000 0.09800 0.00000 0.00000 0.00000
|
|
21 5PX 0.00000 0.00000 -0.24344 0.81105 -0.76151
|
|
22 5PY 0.00000 0.00000 -0.14055 -0.17501 -0.81105
|
|
23 5PZ 0.00000 0.01833 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.00000 0.12299 0.32776 -0.56769
|
|
25 6D+1 0.38894 -0.55199 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.67366 -0.31869 0.00000 0.00000 0.00000
|
|
27 6D+2 0.00000 0.00000 -0.16632 0.30666 0.05397
|
|
28 6D-2 0.00000 0.00000 -0.28808 -0.05397 -0.24434
|
|
29 3 C 1S 0.00000 0.00000 0.00124 0.04405 0.07630
|
|
30 2S 0.00000 0.00000 -0.42095 0.18463 0.31978
|
|
31 3S 0.00000 0.00000 -0.40254 -1.97775 -3.42557
|
|
32 4PX 0.00000 0.00000 -0.40960 0.03716 -0.43531
|
|
33 4PY 0.00000 0.00000 0.23648 0.47821 -0.03716
|
|
34 4PZ 0.00000 -0.09800 0.00000 0.00000 0.00000
|
|
35 5PX 0.00000 0.00000 -0.24344 0.81105 0.76151
|
|
36 5PY 0.00000 0.00000 0.14055 0.17501 -0.81105
|
|
37 5PZ 0.00000 -0.01833 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00000 0.00000 0.12299 0.32776 0.56769
|
|
39 6D+1 -0.38894 0.55199 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.67366 -0.31869 0.00000 0.00000 0.00000
|
|
41 6D+2 0.00000 0.00000 -0.16632 0.30666 -0.05397
|
|
42 6D-2 0.00000 0.00000 0.28808 0.05397 -0.24434
|
|
43 4 C 1S 0.00000 0.00000 0.00124 -0.08811 0.00000
|
|
44 2S 0.00000 0.00000 -0.42095 -0.36925 0.00000
|
|
45 3S 0.00000 0.00000 -0.40254 3.95550 0.00000
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.49966
|
|
47 4PY 0.00000 0.00000 0.47297 -0.41385 0.00000
|
|
48 4PZ 0.00000 0.09800 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.64327
|
|
50 5PY 0.00000 0.00000 0.28110 1.22977 0.00000
|
|
51 5PZ 0.00000 0.01833 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00000 0.00000 0.12299 -0.65551 0.00000
|
|
53 6D+1 -0.77788 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.63738 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00000 0.00000 0.33264 0.21318 0.00000
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 -0.33782
|
|
57 5 C 1S 0.00000 0.00000 0.00124 0.04405 -0.07630
|
|
58 2S 0.00000 0.00000 -0.42095 0.18463 -0.31978
|
|
59 3S 0.00000 0.00000 -0.40254 -1.97775 3.42557
|
|
60 4PX 0.00000 0.00000 0.40960 -0.03716 -0.43531
|
|
61 4PY 0.00000 0.00000 0.23648 0.47821 0.03716
|
|
62 4PZ 0.00000 -0.09800 0.00000 0.00000 0.00000
|
|
63 5PX 0.00000 0.00000 0.24344 -0.81105 0.76151
|
|
64 5PY 0.00000 0.00000 0.14055 0.17501 0.81105
|
|
65 5PZ 0.00000 -0.01833 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 0.00000 0.12299 0.32776 -0.56769
|
|
67 6D+1 -0.38894 -0.55199 0.00000 0.00000 0.00000
|
|
68 6D-1 0.67366 -0.31869 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.00000 -0.16632 0.30666 0.05397
|
|
70 6D-2 0.00000 0.00000 -0.28808 -0.05397 -0.24434
|
|
71 6 C 1S 0.00000 0.00000 0.00124 0.04405 0.07630
|
|
72 2S 0.00000 0.00000 -0.42095 0.18463 0.31978
|
|
73 3S 0.00000 0.00000 -0.40254 -1.97775 -3.42557
|
|
74 4PX 0.00000 0.00000 0.40960 -0.03716 0.43531
|
|
75 4PY 0.00000 0.00000 -0.23648 -0.47821 0.03716
|
|
76 4PZ 0.00000 0.09800 0.00000 0.00000 0.00000
|
|
77 5PX 0.00000 0.00000 0.24344 -0.81105 -0.76151
|
|
78 5PY 0.00000 0.00000 -0.14055 -0.17501 0.81105
|
|
79 5PZ 0.00000 0.01833 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00000 0.00000 0.12299 0.32776 0.56769
|
|
81 6D+1 0.38894 0.55199 0.00000 0.00000 0.00000
|
|
82 6D-1 0.67366 -0.31869 0.00000 0.00000 0.00000
|
|
83 6D+2 0.00000 0.00000 -0.16632 0.30666 -0.05397
|
|
84 6D-2 0.00000 0.00000 0.28808 0.05397 -0.24434
|
|
85 7 H 1S 0.00000 0.00000 0.64593 0.23575 -0.40833
|
|
86 2S 0.00000 0.00000 0.29024 -0.01281 0.02219
|
|
87 3PX 0.00000 0.00000 -0.58469 -0.37498 0.27724
|
|
88 3PY 0.00000 0.00000 -0.33757 0.15575 0.37498
|
|
89 3PZ 0.00000 0.38587 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.64593 0.23575 0.40833
|
|
91 2S 0.00000 0.00000 0.29024 -0.01281 -0.02219
|
|
92 3PX 0.00000 0.00000 -0.58469 -0.37498 -0.27724
|
|
93 3PY 0.00000 0.00000 0.33757 -0.15575 0.37498
|
|
94 3PZ 0.00000 -0.38587 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 0.64593 -0.47150 0.00000
|
|
96 2S 0.00000 0.00000 0.29024 0.02562 0.00000
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 -0.37225
|
|
98 3PY 0.00000 0.00000 0.67514 -0.49374 0.00000
|
|
99 3PZ 0.00000 0.38587 0.00000 0.00000 0.00000
|
|
100 10 H 1S 0.00000 0.00000 0.64593 0.23575 -0.40833
|
|
101 2S 0.00000 0.00000 0.29024 -0.01281 0.02219
|
|
102 3PX 0.00000 0.00000 0.58469 0.37498 -0.27724
|
|
103 3PY 0.00000 0.00000 0.33757 -0.15575 -0.37498
|
|
104 3PZ 0.00000 -0.38587 0.00000 0.00000 0.00000
|
|
105 11 H 1S 0.00000 0.00000 0.64593 0.23575 0.40833
|
|
106 2S 0.00000 0.00000 0.29024 -0.01281 -0.02219
|
|
107 3PX 0.00000 0.00000 0.58469 0.37498 0.27724
|
|
108 3PY 0.00000 0.00000 -0.33757 0.15575 -0.37498
|
|
109 3PZ 0.00000 0.38587 0.00000 0.00000 0.00000
|
|
110 12 H 1S 0.00000 0.00000 0.64593 -0.47150 0.00000
|
|
111 2S 0.00000 0.00000 0.29024 0.02562 0.00000
|
|
112 3PX 0.00000 0.00000 0.00000 0.00000 0.37225
|
|
113 3PY 0.00000 0.00000 -0.67514 0.49374 0.00000
|
|
114 3PZ 0.00000 -0.38587 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
(E1U)--V (E1U)--V (E1U)--V (E1U)--V (B1U)--V
|
|
Eigenvalues -- 2.79937 2.79937 2.97616 2.97616 3.00835
|
|
1 1 C 1S -0.01286 0.00000 0.00000 -0.05681 -0.12803
|
|
2 2S 0.27790 0.00000 0.00000 -1.00624 -0.21210
|
|
3 3S 0.56204 0.00000 0.00000 1.38646 10.80454
|
|
4 4PX 0.00000 -0.21327 0.20833 0.00000 0.00000
|
|
5 4PY 0.79968 0.00000 0.00000 0.19672 0.01129
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 -0.05137 -1.06155 0.00000 0.00000
|
|
8 5PY 0.51244 0.00000 0.00000 -0.12504 -5.04286
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 -0.24450 0.00000 0.00000 -0.07252 -0.81944
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 -0.49239 0.00000 0.00000 0.33131 0.37457
|
|
14 6D-2 0.00000 0.26371 -1.00460 0.00000 0.00000
|
|
15 2 C 1S -0.00643 0.01114 -0.04920 -0.02840 0.12803
|
|
16 2S 0.13895 -0.24067 -0.87143 -0.50312 0.21210
|
|
17 3S 0.28102 -0.48674 1.20071 0.69323 -10.80454
|
|
18 4PX 0.25392 -0.65308 0.19962 -0.00503 -0.00977
|
|
19 4PY 0.35987 -0.25392 -0.00503 0.20543 -0.00564
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.19965 -0.39717 -0.35916 0.40552 4.36725
|
|
22 5PY 0.16663 -0.19965 0.40552 -0.82742 2.52143
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.12225 0.21174 -0.06280 -0.03626 0.81944
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.32088 -0.09902 -0.57847 0.67063 0.18729
|
|
28 6D-2 0.09902 -0.43522 0.00267 -0.57847 0.32439
|
|
29 3 C 1S 0.00643 0.01114 -0.04920 0.02840 -0.12803
|
|
30 2S -0.13895 -0.24067 -0.87143 0.50312 -0.21210
|
|
31 3S -0.28102 -0.48674 1.20071 -0.69323 10.80454
|
|
32 4PX -0.25392 -0.65308 0.19962 0.00503 0.00977
|
|
33 4PY 0.35987 0.25392 0.00503 0.20543 -0.00564
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX -0.19965 -0.39717 -0.35916 -0.40552 -4.36725
|
|
36 5PY 0.16663 0.19965 -0.40552 -0.82742 2.52143
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.12225 0.21174 -0.06280 0.03626 -0.81944
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.32088 -0.09902 -0.57847 -0.67063 -0.18729
|
|
42 6D-2 0.09902 0.43522 -0.00267 -0.57847 0.32439
|
|
43 4 C 1S 0.01286 0.00000 0.00000 0.05681 0.12803
|
|
44 2S -0.27790 0.00000 0.00000 1.00624 0.21210
|
|
45 3S -0.56204 0.00000 0.00000 -1.38646 -10.80454
|
|
46 4PX 0.00000 -0.21327 0.20833 0.00000 0.00000
|
|
47 4PY 0.79968 0.00000 0.00000 0.19672 0.01129
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 -0.05137 -1.06155 0.00000 0.00000
|
|
50 5PY 0.51244 0.00000 0.00000 -0.12504 -5.04286
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.24450 0.00000 0.00000 0.07252 0.81944
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.49239 0.00000 0.00000 -0.33131 -0.37457
|
|
56 6D-2 0.00000 -0.26371 1.00460 0.00000 0.00000
|
|
57 5 C 1S 0.00643 -0.01114 0.04920 0.02840 -0.12803
|
|
58 2S -0.13895 0.24067 0.87143 0.50312 -0.21210
|
|
59 3S -0.28102 0.48674 -1.20071 -0.69323 10.80454
|
|
60 4PX 0.25392 -0.65308 0.19962 -0.00503 -0.00977
|
|
61 4PY 0.35987 -0.25392 -0.00503 0.20543 -0.00564
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.19965 -0.39717 -0.35916 0.40552 4.36725
|
|
64 5PY 0.16663 -0.19965 0.40552 -0.82742 2.52143
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.12225 -0.21174 0.06280 0.03626 -0.81944
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 -0.32088 0.09902 0.57847 -0.67063 -0.18729
|
|
70 6D-2 -0.09902 0.43522 -0.00267 0.57847 -0.32439
|
|
71 6 C 1S -0.00643 -0.01114 0.04920 -0.02840 0.12803
|
|
72 2S 0.13895 0.24067 0.87143 -0.50312 0.21210
|
|
73 3S 0.28102 0.48674 -1.20071 0.69323 -10.80454
|
|
74 4PX -0.25392 -0.65308 0.19962 0.00503 0.00977
|
|
75 4PY 0.35987 0.25392 0.00503 0.20543 -0.00564
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX -0.19965 -0.39717 -0.35916 -0.40552 -4.36725
|
|
78 5PY 0.16663 0.19965 -0.40552 -0.82742 2.52143
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 -0.12225 -0.21174 0.06280 -0.03626 0.81944
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 0.32088 0.09902 0.57847 0.67063 0.18729
|
|
84 6D-2 -0.09902 -0.43522 0.00267 0.57847 -0.32439
|
|
85 7 H 1S -0.47103 0.81585 0.13114 0.07571 0.26844
|
|
86 2S -0.23824 0.41264 0.00918 0.00530 -0.81687
|
|
87 3PX 0.36745 -0.69919 -0.02793 -0.36019 -0.43239
|
|
88 3PY 0.27489 -0.36745 -0.36019 0.38798 -0.24964
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.47103 0.81585 0.13114 -0.07571 -0.26844
|
|
91 2S 0.23824 0.41264 0.00918 -0.00530 0.81687
|
|
92 3PX -0.36745 -0.69919 -0.02793 0.36019 0.43239
|
|
93 3PY 0.27489 0.36745 0.36019 0.38798 -0.24964
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.94206 0.00000 0.00000 -0.15143 0.26844
|
|
96 2S 0.47648 0.00000 0.00000 -0.01061 -0.81687
|
|
97 3PX 0.00000 -0.06274 0.59593 0.00000 0.00000
|
|
98 3PY 0.91134 0.00000 0.00000 -0.23589 0.49928
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S 0.47103 -0.81585 -0.13114 -0.07571 -0.26844
|
|
101 2S 0.23824 -0.41264 -0.00918 -0.00530 0.81687
|
|
102 3PX 0.36745 -0.69919 -0.02793 -0.36019 -0.43239
|
|
103 3PY 0.27489 -0.36745 -0.36019 0.38798 -0.24964
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 11 H 1S -0.47103 -0.81585 -0.13114 0.07571 0.26844
|
|
106 2S -0.23824 -0.41264 -0.00918 0.00530 -0.81687
|
|
107 3PX -0.36745 -0.69919 -0.02793 0.36019 0.43239
|
|
108 3PY 0.27489 0.36745 0.36019 0.38798 -0.24964
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 12 H 1S -0.94206 0.00000 0.00000 0.15143 -0.26844
|
|
111 2S -0.47648 0.00000 0.00000 0.01061 0.81687
|
|
112 3PX 0.00000 -0.06274 0.59593 0.00000 0.00000
|
|
113 3PY 0.91134 0.00000 0.00000 -0.23589 0.49928
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114
|
|
(A2G)--V (E2G)--V (E2G)--V (B1U)--V
|
|
Eigenvalues -- 3.14483 3.28855 3.28855 4.04719
|
|
1 1 C 1S 0.00000 0.00000 0.01626 -0.04272
|
|
2 2S 0.00000 0.00000 -0.26135 -0.24304
|
|
3 3S 0.00000 0.00000 -0.73634 1.95419
|
|
4 4PX -0.56189 -0.33678 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 -0.49304 0.34995
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 1.95373 0.02894 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 -0.33050 -0.50612
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.31182 -0.22312
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 1.24596 -1.50045
|
|
14 6D-2 0.95297 -0.29179 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.01408 -0.00813 0.04272
|
|
16 2S 0.00000 -0.22634 0.13067 0.24304
|
|
17 3S 0.00000 -0.63769 0.36817 -1.95419
|
|
18 4PX -0.28095 -0.28558 0.35932 -0.30307
|
|
19 4PY 0.48661 -0.35932 -0.12932 -0.17498
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.97687 -0.25511 0.13058 0.43831
|
|
22 5PY -1.69198 -0.13058 0.10433 0.25306
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00000 0.27005 -0.15591 0.22312
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 0.82530 -0.41317 0.53033 -0.75023
|
|
28 6D-2 -0.47649 -1.00742 0.41317 -1.29943
|
|
29 3 C 1S 0.00000 -0.01408 -0.00813 -0.04272
|
|
30 2S 0.00000 0.22634 0.13067 -0.24304
|
|
31 3S 0.00000 0.63769 0.36817 1.95419
|
|
32 4PX 0.28095 0.28558 0.35932 0.30307
|
|
33 4PY 0.48661 -0.35932 0.12932 -0.17498
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX -0.97687 0.25511 0.13058 -0.43831
|
|
36 5PY -1.69198 -0.13058 -0.10433 0.25306
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00000 -0.27005 -0.15591 -0.22312
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 -0.82530 0.41317 0.53033 0.75023
|
|
42 6D-2 -0.47649 -1.00742 -0.41317 -1.29943
|
|
43 4 C 1S 0.00000 0.00000 0.01626 0.04272
|
|
44 2S 0.00000 0.00000 -0.26135 0.24304
|
|
45 3S 0.00000 0.00000 -0.73634 -1.95419
|
|
46 4PX 0.56189 0.33678 0.00000 0.00000
|
|
47 4PY 0.00000 0.00000 0.49304 0.34995
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX -1.95373 -0.02894 0.00000 0.00000
|
|
50 5PY 0.00000 0.00000 0.33050 -0.50612
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00000 0.00000 0.31182 0.22312
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00000 0.00000 1.24596 1.50045
|
|
56 6D-2 0.95297 -0.29179 0.00000 0.00000
|
|
57 5 C 1S 0.00000 0.01408 -0.00813 -0.04272
|
|
58 2S 0.00000 -0.22634 0.13067 -0.24304
|
|
59 3S 0.00000 -0.63769 0.36817 1.95419
|
|
60 4PX 0.28095 0.28558 -0.35932 -0.30307
|
|
61 4PY -0.48661 0.35932 0.12932 -0.17498
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX -0.97687 0.25511 -0.13058 0.43831
|
|
64 5PY 1.69198 0.13058 -0.10433 0.25306
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 0.27005 -0.15591 -0.22312
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.82530 -0.41317 0.53033 0.75023
|
|
70 6D-2 -0.47649 -1.00742 0.41317 1.29943
|
|
71 6 C 1S 0.00000 -0.01408 -0.00813 0.04272
|
|
72 2S 0.00000 0.22634 0.13067 0.24304
|
|
73 3S 0.00000 0.63769 0.36817 -1.95419
|
|
74 4PX -0.28095 -0.28558 -0.35932 0.30307
|
|
75 4PY -0.48661 0.35932 -0.12932 -0.17498
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX 0.97687 -0.25511 -0.13058 -0.43831
|
|
78 5PY 1.69198 0.13058 0.10433 0.25306
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00000 -0.27005 -0.15591 0.22312
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.82530 0.41317 0.53033 -0.75023
|
|
84 6D-2 -0.47649 -1.00742 -0.41317 1.29943
|
|
85 7 H 1S 0.00000 1.01358 -0.58519 1.04159
|
|
86 2S 0.00000 0.24234 -0.13991 -0.01146
|
|
87 3PX -0.25254 -0.65542 0.24836 -0.53587
|
|
88 3PY 0.43740 -0.24836 0.36864 -0.30939
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 -1.01358 -0.58519 -1.04159
|
|
91 2S 0.00000 -0.24234 -0.13991 0.01146
|
|
92 3PX 0.25254 0.65542 0.24836 0.53587
|
|
93 3PY 0.43740 -0.24836 -0.36864 -0.30939
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 1.17039 1.04159
|
|
96 2S 0.00000 0.00000 0.27983 -0.01146
|
|
97 3PX 0.50507 -0.22525 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.79881 0.61877
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S 0.00000 1.01358 -0.58519 -1.04159
|
|
101 2S 0.00000 0.24234 -0.13991 0.01146
|
|
102 3PX 0.25254 0.65542 -0.24836 -0.53587
|
|
103 3PY -0.43740 0.24836 -0.36864 -0.30939
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00000
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|
105 11 H 1S 0.00000 -1.01358 -0.58519 1.04159
|
|
106 2S 0.00000 -0.24234 -0.13991 -0.01146
|
|
107 3PX -0.25254 -0.65542 -0.24836 0.53587
|
|
108 3PY -0.43740 0.24836 0.36864 -0.30939
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00000
|
|
110 12 H 1S 0.00000 0.00000 1.17039 -1.04159
|
|
111 2S 0.00000 0.00000 0.27983 0.01146
|
|
112 3PX -0.50507 0.22525 0.00000 0.00000
|
|
113 3PY 0.00000 0.00000 -0.79881 0.61877
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00000
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|
Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06257
|
|
2 2S -0.10999 0.29332
|
|
3 3S -0.12721 0.21280 0.17388
|
|
4 4PX 0.00000 0.00000 0.00000 0.41229
|
|
5 4PY 0.00334 -0.01437 0.01042 0.00000 0.38870
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.14166 0.00000
|
|
8 5PY 0.01586 -0.02655 -0.01870 0.00000 0.13469
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
10 6D 0 0.00355 -0.00947 -0.00567 0.00000 0.00277
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 -0.00222 0.00424 -0.00137 0.00000 -0.02511
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.03076 0.00000
|
|
15 2 C 1S 0.01616 -0.03319 0.00059 -0.06460 0.03714
|
|
16 2S -0.03319 0.06238 0.00901 0.13360 -0.07676
|
|
17 3S 0.00059 0.00901 -0.02661 0.09761 -0.07460
|
|
18 4PX 0.06446 -0.13328 -0.11341 -0.23006 0.13358
|
|
19 4PY -0.03737 0.07732 0.04723 0.14449 -0.06952
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX 0.01187 -0.03262 -0.02432 -0.09889 0.04996
|
|
22 5PY -0.01401 0.02963 0.01838 0.04386 -0.01197
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 0.00328 -0.00515 -0.00296 -0.00353 0.00229
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25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
27 6D+2 -0.00421 0.00869 0.00465 -0.00078 -0.02151
|
|
28 6D-2 0.00802 -0.01589 -0.01489 -0.02157 -0.00142
|
|
29 3 C 1S -0.00320 0.00641 -0.00101 0.00809 -0.00999
|
|
30 2S 0.00641 -0.01336 -0.00143 -0.02077 0.02120
|
|
31 3S -0.00101 -0.00143 0.01598 -0.01847 0.05063
|
|
32 4PX -0.00461 0.00797 0.03461 0.01075 -0.00833
|
|
33 4PY 0.01200 -0.02859 -0.04132 -0.03349 0.03489
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX -0.00338 0.00867 0.01124 0.01282 -0.00571
|
|
36 5PY 0.00449 -0.01062 -0.01340 -0.01784 0.03974
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|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
38 6D 0 -0.00033 0.00030 0.00080 -0.00079 0.00164
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.00008 0.00013 0.00177 0.00022 0.00192
|
|
42 6D-2 0.00384 -0.00813 -0.00883 -0.01434 0.00671
|
|
43 4 C 1S -0.00296 0.00412 0.00874 0.00000 -0.00647
|
|
44 2S 0.00412 -0.00588 -0.01115 0.00000 0.01156
|
|
45 3S 0.00874 -0.01115 -0.02423 0.00000 0.02520
|
|
46 4PX 0.00000 0.00000 0.00000 -0.02078 0.00000
|
|
47 4PY 0.00647 -0.01156 -0.02520 0.00000 0.01908
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 -0.01511 0.00000
|
|
50 5PY 0.00659 -0.01024 -0.01674 0.00000 0.00737
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 -0.00015 0.00000 -0.00025 0.00000 -0.00025
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 -0.00168 0.00388 0.00572 0.00000 -0.00159
|
|
56 6D-2 0.00000 0.00000 0.00000 -0.00340 0.00000
|
|
57 5 C 1S -0.00320 0.00641 -0.00101 -0.00809 -0.00999
|
|
58 2S 0.00641 -0.01336 -0.00143 0.02077 0.02120
|
|
59 3S -0.00101 -0.00143 0.01598 0.01847 0.05063
|
|
60 4PX 0.00461 -0.00797 -0.03461 0.01075 0.00833
|
|
61 4PY 0.01200 -0.02859 -0.04132 0.03349 0.03489
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00338 -0.00867 -0.01124 0.01282 0.00571
|
|
64 5PY 0.00449 -0.01062 -0.01340 0.01784 0.03974
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 -0.00033 0.00030 0.00080 0.00079 0.00164
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00008 0.00013 0.00177 -0.00022 0.00192
|
|
70 6D-2 -0.00384 0.00813 0.00883 -0.01434 -0.00671
|
|
71 6 C 1S 0.01616 -0.03319 0.00059 0.06460 0.03714
|
|
72 2S -0.03319 0.06238 0.00901 -0.13360 -0.07676
|
|
73 3S 0.00059 0.00901 -0.02661 -0.09761 -0.07460
|
|
74 4PX -0.06446 0.13328 0.11341 -0.23006 -0.13358
|
|
75 4PY -0.03737 0.07732 0.04723 -0.14449 -0.06952
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX -0.01187 0.03262 0.02432 -0.09889 -0.04996
|
|
78 5PY -0.01401 0.02963 0.01838 -0.04386 -0.01197
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 0.00328 -0.00515 -0.00296 0.00353 0.00229
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.00421 0.00869 0.00465 0.00078 -0.02151
|
|
84 6D-2 -0.00802 0.01589 0.01489 -0.02157 0.00142
|
|
85 7 H 1S 0.01498 -0.03244 -0.06317 -0.05388 0.00747
|
|
86 2S 0.01091 -0.02036 -0.02881 -0.04879 -0.00913
|
|
87 3PX 0.00077 -0.00175 0.00156 -0.00488 0.00194
|
|
88 3PY -0.00133 0.00268 0.00369 0.00306 -0.00516
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S -0.00799 0.01701 0.04775 0.02895 -0.02137
|
|
91 2S -0.00576 0.01230 0.02206 0.02965 -0.01823
|
|
92 3PX -0.00021 0.00040 -0.00176 0.00106 -0.00010
|
|
93 3PY -0.00002 -0.00004 0.00133 0.00018 0.00009
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S -0.00161 0.00307 0.01018 0.00000 -0.00448
|
|
96 2S 0.00197 -0.00408 -0.00227 0.00000 0.00424
|
|
97 3PX 0.00000 0.00000 0.00000 -0.00119 0.00000
|
|
98 3PY -0.00035 0.00082 0.00150 0.00000 -0.00029
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S -0.00799 0.01701 0.04775 -0.02895 -0.02137
|
|
101 2S -0.00576 0.01230 0.02206 -0.02965 -0.01823
|
|
102 3PX 0.00021 -0.00040 0.00176 0.00106 0.00010
|
|
103 3PY -0.00002 -0.00004 0.00133 -0.00018 0.00009
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 11 H 1S 0.01498 -0.03244 -0.06317 0.05388 0.00747
|
|
106 2S 0.01091 -0.02036 -0.02881 0.04879 -0.00913
|
|
107 3PX -0.00077 0.00175 -0.00156 -0.00488 -0.00194
|
|
108 3PY -0.00133 0.00268 0.00369 -0.00306 -0.00516
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 12 H 1S -0.07965 0.14970 0.12890 0.00000 0.33723
|
|
111 2S -0.01330 0.02662 0.02916 0.00000 0.13350
|
|
112 3PX 0.00000 0.00000 0.00000 0.01037 0.00000
|
|
113 3PY 0.01107 -0.01937 -0.01506 0.00000 -0.02151
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.29859
|
|
7 5PX 0.00000 0.05136
|
|
8 5PY 0.00000 0.00000 0.05154
|
|
9 5PZ 0.22112 0.00000 0.00000 0.16659
|
|
10 6D 0 0.00000 0.00000 0.00115 0.00000 0.00040
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 -0.01497 0.00000 0.00000 -0.01063 0.00000
|
|
13 6D+2 0.00000 0.00000 -0.00842 0.00000 -0.00037
|
|
14 6D-2 0.00000 -0.00980 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 -0.01807 0.00327 0.00000 0.00328
|
|
16 2S 0.00000 0.04197 -0.01344 0.00000 -0.00515
|
|
17 3S 0.00000 0.02808 -0.01187 0.00000 -0.00296
|
|
18 4PX 0.00000 -0.07432 0.06414 0.00000 0.00375
|
|
19 4PY 0.00000 0.05804 -0.03653 0.00000 -0.00191
|
|
20 4PZ 0.19571 0.00000 0.00000 0.13818 0.00000
|
|
21 5PX 0.00000 -0.03131 0.02087 0.00000 0.00118
|
|
22 5PY 0.00000 0.01785 -0.00895 0.00000 -0.00065
|
|
23 5PZ 0.13818 0.00000 0.00000 0.09974 0.00000
|
|
24 6D 0 0.00000 -0.00115 0.00069 0.00000 0.00025
|
|
25 6D+1 -0.01783 0.00000 0.00000 -0.01313 0.00000
|
|
26 6D-1 0.00912 0.00000 0.00000 0.00806 0.00000
|
|
27 6D+2 0.00000 0.00015 -0.00859 0.00000 -0.00034
|
|
28 6D-2 0.00000 -0.00823 0.00163 0.00000 0.00035
|
|
29 3 C 1S 0.00000 0.00220 -0.00518 0.00000 -0.00033
|
|
30 2S 0.00000 -0.00486 0.01281 0.00000 0.00030
|
|
31 3S 0.00000 -0.00599 0.01643 0.00000 0.00080
|
|
32 4PX 0.00000 0.02281 -0.01148 0.00000 0.00102
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|
33 4PY 0.00000 -0.02361 0.02975 0.00000 -0.00151
|
|
34 4PZ -0.01006 0.00000 0.00000 -0.02769 0.00000
|
|
35 5PX 0.00000 0.01215 -0.00371 0.00000 -0.00012
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|
36 5PY 0.00000 -0.00943 0.01974 0.00000 -0.00033
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|
37 5PZ -0.02769 0.00000 0.00000 -0.03397 0.00000
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|
38 6D 0 0.00000 -0.00035 0.00006 0.00000 0.00006
|
|
39 6D+1 0.00606 0.00000 0.00000 0.00613 0.00000
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|
40 6D-1 0.01591 0.00000 0.00000 0.01211 0.00000
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41 6D+2 0.00000 0.00107 -0.00081 0.00000 0.00024
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|
42 6D-2 0.00000 -0.00582 0.00425 0.00000 0.00011
|
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43 4 C 1S 0.00000 0.00000 -0.00659 0.00000 -0.00015
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44 2S 0.00000 0.00000 0.01024 0.00000 0.00000
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45 3S 0.00000 0.00000 0.01674 0.00000 -0.00025
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46 4PX 0.00000 -0.01511 0.00000 0.00000 0.00000
|
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47 4PY 0.00000 0.00000 0.00737 0.00000 0.00025
|
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48 4PZ -0.11294 0.00000 0.00000 -0.11063 0.00000
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49 5PX 0.00000 -0.00668 0.00000 0.00000 0.00000
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50 5PY 0.00000 0.00000 0.00353 0.00000 0.00025
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51 5PZ -0.11063 0.00000 0.00000 -0.10083 0.00000
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52 6D 0 0.00000 0.00000 -0.00025 0.00000 0.00000
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53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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54 6D-1 -0.00138 0.00000 0.00000 -0.00255 0.00000
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55 6D+2 0.00000 0.00000 -0.00258 0.00000 0.00016
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56 6D-2 0.00000 -0.00266 0.00000 0.00000 0.00000
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57 5 C 1S 0.00000 -0.00220 -0.00518 0.00000 -0.00033
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58 2S 0.00000 0.00486 0.01281 0.00000 0.00030
|
|
59 3S 0.00000 0.00599 0.01643 0.00000 0.00080
|
|
60 4PX 0.00000 0.02281 0.01148 0.00000 -0.00102
|
|
61 4PY 0.00000 0.02361 0.02975 0.00000 -0.00151
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62 4PZ -0.01006 0.00000 0.00000 -0.02769 0.00000
|
|
63 5PX 0.00000 0.01215 0.00371 0.00000 0.00012
|
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64 5PY 0.00000 0.00943 0.01974 0.00000 -0.00033
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65 5PZ -0.02769 0.00000 0.00000 -0.03397 0.00000
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66 6D 0 0.00000 0.00035 0.00006 0.00000 0.00006
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67 6D+1 -0.00606 0.00000 0.00000 -0.00613 0.00000
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68 6D-1 0.01591 0.00000 0.00000 0.01211 0.00000
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69 6D+2 0.00000 -0.00107 -0.00081 0.00000 0.00024
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70 6D-2 0.00000 -0.00582 -0.00425 0.00000 -0.00011
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71 6 C 1S 0.00000 0.01807 0.00327 0.00000 0.00328
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72 2S 0.00000 -0.04197 -0.01344 0.00000 -0.00515
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73 3S 0.00000 -0.02808 -0.01187 0.00000 -0.00296
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74 4PX 0.00000 -0.07432 -0.06414 0.00000 -0.00375
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75 4PY 0.00000 -0.05804 -0.03653 0.00000 -0.00191
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|
76 4PZ 0.19571 0.00000 0.00000 0.13818 0.00000
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77 5PX 0.00000 -0.03131 -0.02087 0.00000 -0.00118
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78 5PY 0.00000 -0.01785 -0.00895 0.00000 -0.00065
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79 5PZ 0.13818 0.00000 0.00000 0.09974 0.00000
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80 6D 0 0.00000 0.00115 0.00069 0.00000 0.00025
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81 6D+1 0.01783 0.00000 0.00000 0.01313 0.00000
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82 6D-1 0.00912 0.00000 0.00000 0.00806 0.00000
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83 6D+2 0.00000 -0.00015 -0.00859 0.00000 -0.00034
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84 6D-2 0.00000 -0.00823 -0.00163 0.00000 -0.00035
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85 7 H 1S 0.00000 -0.01464 0.01836 0.00000 -0.00104
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86 2S 0.00000 -0.01613 0.00186 0.00000 0.00002
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87 3PX 0.00000 -0.00204 -0.00024 0.00000 0.00023
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88 3PY 0.00000 0.00113 -0.00293 0.00000 0.00003
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89 3PZ 0.00708 0.00000 0.00000 0.00503 0.00000
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90 8 H 1S 0.00000 0.03150 -0.01966 0.00000 0.00143
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91 2S 0.00000 0.01841 -0.01270 0.00000 0.00044
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92 3PX 0.00000 -0.00096 0.00042 0.00000 -0.00013
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93 3PY 0.00000 0.00075 -0.00003 0.00000 0.00003
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94 3PZ -0.00068 0.00000 0.00000 -0.00122 0.00000
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95 9 H 1S 0.00000 0.00000 0.00352 0.00000 -0.00039
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96 2S 0.00000 0.00000 0.00502 0.00000 -0.00024
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97 3PX 0.00000 -0.00087 0.00000 0.00000 0.00000
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98 3PY 0.00000 0.00000 0.00007 0.00000 0.00000
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99 3PZ -0.00456 0.00000 0.00000 -0.00435 0.00000
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100 10 H 1S 0.00000 -0.03150 -0.01966 0.00000 0.00143
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101 2S 0.00000 -0.01841 -0.01270 0.00000 0.00044
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102 3PX 0.00000 -0.00096 -0.00042 0.00000 0.00013
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103 3PY 0.00000 -0.00075 -0.00003 0.00000 0.00003
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104 3PZ -0.00068 0.00000 0.00000 -0.00122 0.00000
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105 11 H 1S 0.00000 0.01464 0.01836 0.00000 -0.00104
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106 2S 0.00000 0.01613 0.00186 0.00000 0.00002
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107 3PX 0.00000 -0.00204 0.00024 0.00000 -0.00023
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108 3PY 0.00000 -0.00113 -0.00293 0.00000 0.00003
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109 3PZ 0.00708 0.00000 0.00000 0.00503 0.00000
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110 12 H 1S 0.00000 0.00000 0.10538 0.00000 -0.00287
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111 2S 0.00000 0.00000 0.04423 0.00000 -0.00011
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112 3PX 0.00000 0.00347 0.00000 0.00000 0.00000
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113 3PY 0.00000 0.00000 -0.00601 0.00000 0.00050
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114 3PZ 0.01096 0.00000 0.00000 0.00816 0.00000
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|
11 12 13 14 15
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|
11 6D+1 0.00183
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12 6D-1 0.00000 0.00082
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13 6D+2 0.00000 0.00000 0.00393
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14 6D-2 0.00000 0.00000 0.00000 0.00314
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15 2 C 1S 0.00000 0.00000 -0.00484 0.00766 2.06257
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16 2S 0.00000 0.00000 0.00942 -0.01547 -0.10999
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17 3S 0.00000 0.00000 0.01057 -0.01147 -0.12721
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18 4PX 0.00000 0.00000 0.00085 0.02057 0.00290
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19 4PY 0.00000 0.00000 0.02251 0.00021 0.00167
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20 4PZ 0.01681 -0.01088 0.00000 0.00000 0.00000
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21 5PX 0.00000 0.00000 -0.00102 0.00927 0.01374
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22 5PY 0.00000 0.00000 0.00755 0.00045 0.00793
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23 5PZ 0.01355 -0.00734 0.00000 0.00000 0.00000
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24 6D 0 0.00000 0.00000 -0.00013 0.00047 0.00355
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25 6D+1 -0.00012 0.00090 0.00000 0.00000 0.00000
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26 6D-1 -0.00113 -0.00025 0.00000 0.00000 0.00000
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99 3PZ 0.00000 0.00000 0.00000 0.00026 0.00000
|
|
100 10 H 1S -0.01230 0.00000 -0.00079 0.00000 -0.02999
|
|
101 2S -0.00804 -0.00012 -0.00083 0.00000 -0.02683
|
|
102 3PX 0.00012 0.00004 -0.00004 0.00000 -0.00199
|
|
103 3PY -0.00083 0.00004 0.00004 0.00000 0.00286
|
|
104 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
105 11 H 1S 0.00672 -0.00014 0.00008 0.00000 -0.01608
|
|
106 2S 0.00786 0.00008 -0.00005 0.00000 -0.01230
|
|
107 3PX -0.00008 -0.00007 0.00002 0.00000 -0.00068
|
|
108 3PY 0.00005 0.00002 -0.00005 0.00000 -0.00039
|
|
109 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00000
|
|
110 12 H 1S -0.01230 0.00068 0.00039 0.00000 0.00382
|
|
111 2S -0.00804 0.00066 0.00052 0.00000 0.00672
|
|
112 3PX 0.00078 0.00004 0.00004 0.00000 0.00000
|
|
113 3PY 0.00031 -0.00004 0.00004 0.00000 -0.00016
|
|
114 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
96 97 98 99 100
|
|
96 2S 0.05555
|
|
97 3PX 0.00000 0.00029
|
|
98 3PY 0.00927 0.00000 0.00260
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00040
|
|
100 10 H 1S -0.02683 0.00347 -0.00029 0.00000 0.38632
|
|
101 2S -0.01557 0.00205 -0.00136 0.00000 0.13812
|
|
102 3PX -0.00220 0.00001 0.00011 0.00000 0.02568
|
|
103 3PY 0.00110 0.00013 0.00015 0.00000 0.01483
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00026 0.00000
|
|
105 11 H 1S -0.01230 -0.00068 -0.00039 0.00000 -0.02999
|
|
106 2S -0.00804 -0.00078 -0.00031 0.00000 -0.02683
|
|
107 3PX -0.00066 0.00004 -0.00004 0.00000 0.00148
|
|
108 3PY -0.00052 0.00004 0.00004 0.00000 0.00315
|
|
109 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
110 12 H 1S 0.00672 0.00000 0.00016 0.00000 -0.01608
|
|
111 2S 0.00786 0.00000 -0.00009 0.00000 -0.01230
|
|
112 3PX 0.00000 -0.00004 0.00000 0.00000 -0.00068
|
|
113 3PY 0.00009 0.00000 -0.00008 0.00000 0.00039
|
|
114 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00000
|
|
101 102 103 104 105
|
|
101 2S 0.05555
|
|
102 3PX 0.00803 0.00203
|
|
103 3PY 0.00463 0.00100 0.00087
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00040
|
|
105 11 H 1S -0.02683 0.00148 -0.00315 0.00000 0.38632
|
|
106 2S -0.01557 -0.00015 -0.00245 0.00000 0.13812
|
|
107 3PX -0.00015 0.00022 -0.00001 0.00000 0.02568
|
|
108 3PY 0.00245 0.00001 -0.00006 0.00000 -0.01483
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00026 0.00000
|
|
110 12 H 1S -0.01230 -0.00068 0.00039 0.00000 -0.02999
|
|
111 2S -0.00804 -0.00066 0.00052 0.00000 -0.02683
|
|
112 3PX -0.00078 0.00004 -0.00004 0.00000 0.00347
|
|
113 3PY 0.00031 0.00004 0.00004 0.00000 0.00029
|
|
114 3PZ 0.00000 0.00000 0.00000 -0.00004 0.00000
|
|
106 107 108 109 110
|
|
106 2S 0.05555
|
|
107 3PX 0.00803 0.00203
|
|
108 3PY -0.00463 -0.00100 0.00087
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00040
|
|
110 12 H 1S -0.02683 -0.00199 -0.00286 0.00000 0.38632
|
|
111 2S -0.01557 -0.00220 -0.00110 0.00000 0.13812
|
|
112 3PX 0.00205 0.00001 -0.00013 0.00000 0.00000
|
|
113 3PY 0.00136 -0.00011 0.00015 0.00000 -0.02965
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00026 0.00000
|
|
111 112 113 114
|
|
111 2S 0.05555
|
|
112 3PX 0.00000 0.00029
|
|
113 3PY -0.00927 0.00000 0.00260
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00040
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.06257
|
|
2 2S -0.02267 0.29332
|
|
3 3S -0.02285 0.17033 0.17388
|
|
4 4PX 0.00000 0.00000 0.00000 0.41229
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.38870
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.07519 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.07149
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 -0.00056 0.00004 -0.00204 -0.00068
|
|
16 2S -0.00056 0.01168 0.00314 0.03020 0.01002
|
|
17 3S 0.00004 0.00314 -0.01531 0.02045 0.00902
|
|
18 4PX -0.00204 0.03013 0.02376 0.04928 0.02445
|
|
19 4PY -0.00068 0.01009 0.00571 0.02644 0.00020
|
|
20 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 5PX -0.00128 0.01558 0.01291 0.00581 0.00831
|
|
22 5PY -0.00087 0.00817 0.00563 0.00730 -0.00160
|
|
23 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 6D 0 -0.00015 0.00085 0.00021 0.00046 0.00017
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 6D+2 -0.00017 0.00124 0.00029 0.00000 0.00547
|
|
28 6D-2 -0.00057 0.00392 0.00161 0.00556 0.00000
|
|
29 3 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
30 2S 0.00000 -0.00007 -0.00009 -0.00011 -0.00020
|
|
31 3S -0.00001 -0.00009 0.00305 -0.00068 -0.00323
|
|
32 4PX 0.00000 -0.00004 -0.00127 -0.00004 -0.00008
|
|
33 4PY 0.00000 -0.00027 -0.00263 -0.00034 -0.00054
|
|
34 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 5PX 0.00005 -0.00083 -0.00203 -0.00014 -0.00053
|
|
36 5PY 0.00011 -0.00176 -0.00420 -0.00167 -0.00472
|
|
37 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 6D 0 0.00000 0.00000 -0.00003 0.00001 0.00003
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 6D+2 0.00000 0.00000 -0.00006 0.00000 0.00003
|
|
42 6D-2 0.00000 0.00016 0.00052 0.00020 0.00022
|
|
43 4 C 1S 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
44 2S 0.00000 -0.00001 -0.00031 0.00000 -0.00002
|
|
45 3S 0.00002 -0.00031 -0.00266 0.00000 -0.00090
|
|
46 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
47 4PY 0.00000 -0.00002 -0.00090 0.00000 -0.00008
|
|
48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 5PX 0.00000 0.00000 0.00000 -0.00028 0.00000
|
|
50 5PY 0.00008 -0.00101 -0.00408 0.00000 -0.00078
|
|
51 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 6D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 6D+2 0.00000 -0.00002 -0.00022 0.00000 -0.00002
|
|
56 6D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
57 5 C 1S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
58 2S 0.00000 -0.00007 -0.00009 -0.00011 -0.00020
|
|
59 3S -0.00001 -0.00009 0.00305 -0.00068 -0.00323
|
|
60 4PX 0.00000 -0.00004 -0.00127 -0.00004 -0.00008
|
|
61 4PY 0.00000 -0.00027 -0.00263 -0.00034 -0.00054
|
|
62 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 5PX 0.00005 -0.00083 -0.00203 -0.00014 -0.00053
|
|
64 5PY 0.00011 -0.00176 -0.00420 -0.00167 -0.00472
|
|
65 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 6D 0 0.00000 0.00000 -0.00003 0.00001 0.00003
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 6D+2 0.00000 0.00000 -0.00006 0.00000 0.00003
|
|
70 6D-2 0.00000 0.00016 0.00052 0.00020 0.00022
|
|
71 6 C 1S 0.00000 -0.00056 0.00004 -0.00204 -0.00068
|
|
72 2S -0.00056 0.01168 0.00314 0.03020 0.01002
|
|
73 3S 0.00004 0.00314 -0.01531 0.02045 0.00902
|
|
74 4PX -0.00204 0.03013 0.02376 0.04928 0.02445
|
|
75 4PY -0.00068 0.01009 0.00571 0.02644 0.00020
|
|
76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 5PX -0.00128 0.01558 0.01291 0.00581 0.00831
|
|
78 5PY -0.00087 0.00817 0.00563 0.00730 -0.00160
|
|
79 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 6D 0 -0.00015 0.00085 0.00021 0.00046 0.00017
|
|
81 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 6D+2 -0.00017 0.00124 0.00029 0.00000 0.00547
|
|
84 6D-2 -0.00057 0.00392 0.00161 0.00556 0.00000
|
|
85 7 H 1S 0.00001 -0.00056 -0.00667 -0.00165 -0.00002
|
|
86 2S 0.00023 -0.00291 -0.00910 -0.00583 0.00008
|
|
87 3PX 0.00000 0.00004 -0.00015 0.00020 0.00001
|
|
88 3PY 0.00000 0.00000 0.00003 0.00001 -0.00002
|
|
89 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 8 H 1S 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
91 2S -0.00001 0.00016 0.00127 0.00030 0.00022
|
|
92 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
93 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
96 2S 0.00000 -0.00002 -0.00006 0.00000 -0.00002
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
101 2S -0.00001 0.00016 0.00127 0.00030 0.00022
|
|
102 3PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
103 3PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
104 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 11 H 1S 0.00001 -0.00056 -0.00667 -0.00165 -0.00002
|
|
106 2S 0.00023 -0.00291 -0.00910 -0.00583 0.00008
|
|
107 3PX 0.00000 0.00004 -0.00015 0.00020 0.00001
|
|
108 3PY 0.00000 0.00000 0.00003 0.00001 -0.00002
|
|
109 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 12 H 1S -0.00431 0.05165 0.05971 0.00000 0.13458
|
|
111 2S -0.00121 0.01268 0.02156 0.00000 0.02790
|
|
112 3PX 0.00000 0.00000 0.00000 0.00236 0.00000
|
|
113 3PY -0.00114 0.00791 0.00368 0.00000 0.00886
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 4PZ 0.29859
|
|
7 5PX 0.00000 0.05136
|
|
8 5PY 0.00000 0.00000 0.05154
|
|
9 5PZ 0.11736 0.00000 0.00000 0.16659
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00040
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 -0.00195 -0.00020 0.00000 -0.00015
|
|
16 2S 0.00000 0.02005 0.00371 0.00000 0.00085
|
|
17 3S 0.00000 0.01491 0.00364 0.00000 0.00021
|
|
18 4PX 0.00000 0.00437 0.01067 0.00000 0.00049
|
|
19 4PY 0.00000 0.00966 -0.00487 0.00000 0.00014
|
|
20 4PZ 0.02012 0.00000 0.00000 0.03171 0.00000
|
|
21 5PX 0.00000 -0.00393 0.00561 0.00000 -0.00002
|
|
22 5PY 0.00000 0.00480 -0.00391 0.00000 -0.00001
|
|
23 5PZ 0.03171 0.00000 0.00000 0.05899 0.00000
|
|
24 6D 0 0.00000 -0.00002 -0.00001 0.00000 0.00003
|
|
25 6D+1 0.00389 0.00000 0.00000 0.00259 0.00000
|
|
26 6D-1 0.00115 0.00000 0.00000 0.00092 0.00000
|
|
27 6D+2 0.00000 -0.00002 0.00138 0.00000 0.00000
|
|
28 6D-2 0.00000 0.00022 -0.00019 0.00000 0.00000
|
|
29 3 C 1S 0.00000 0.00003 0.00013 0.00000 0.00000
|
|
30 2S 0.00000 -0.00047 -0.00213 0.00000 0.00000
|
|
31 3S 0.00000 -0.00108 -0.00515 0.00000 -0.00003
|
|
32 4PX 0.00000 -0.00025 -0.00107 0.00000 0.00001
|
|
33 4PY 0.00000 -0.00221 -0.00353 0.00000 0.00003
|
|
34 4PZ -0.00002 0.00000 0.00000 -0.00120 0.00000
|
|
35 5PX 0.00000 0.00053 -0.00105 0.00000 0.00000
|
|
36 5PY 0.00000 -0.00266 -0.00557 0.00000 0.00002
|
|
37 5PZ -0.00120 0.00000 0.00000 -0.00703 0.00000
|
|
38 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
39 6D+1 -0.00003 0.00000 0.00000 -0.00023 0.00000
|
|
40 6D-1 0.00012 0.00000 0.00000 0.00080 0.00000
|
|
41 6D+2 0.00000 -0.00009 -0.00001 0.00000 0.00000
|
|
42 6D-2 0.00000 0.00009 0.00044 0.00000 0.00000
|
|
43 4 C 1S 0.00000 0.00000 0.00008 0.00000 0.00000
|
|
44 2S 0.00000 0.00000 -0.00101 0.00000 0.00000
|
|
45 3S 0.00000 0.00000 -0.00408 0.00000 0.00001
|
|
46 4PX 0.00000 -0.00028 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 0.00000 -0.00078 0.00000 0.00000
|
|
48 4PZ -0.00003 0.00000 0.00000 -0.00208 0.00000
|
|
49 5PX 0.00000 -0.00082 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 0.00000 -0.00138 0.00000 -0.00001
|
|
51 5PZ -0.00208 0.00000 0.00000 -0.01234 0.00000
|
|
52 6D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
55 6D+2 0.00000 0.00000 -0.00023 0.00000 0.00000
|
|
56 6D-2 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.00000 0.00003 0.00013 0.00000 0.00000
|
|
58 2S 0.00000 -0.00047 -0.00213 0.00000 0.00000
|
|
59 3S 0.00000 -0.00108 -0.00515 0.00000 -0.00003
|
|
60 4PX 0.00000 -0.00025 -0.00107 0.00000 0.00001
|
|
61 4PY 0.00000 -0.00221 -0.00353 0.00000 0.00003
|
|
62 4PZ -0.00002 0.00000 0.00000 -0.00120 0.00000
|
|
63 5PX 0.00000 0.00053 -0.00105 0.00000 0.00000
|
|
64 5PY 0.00000 -0.00266 -0.00557 0.00000 0.00002
|
|
65 5PZ -0.00120 0.00000 0.00000 -0.00703 0.00000
|
|
66 6D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
67 6D+1 -0.00003 0.00000 0.00000 -0.00023 0.00000
|
|
68 6D-1 0.00012 0.00000 0.00000 0.00080 0.00000
|
|
69 6D+2 0.00000 -0.00009 -0.00001 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00009 0.00044 0.00000 0.00000
|
|
71 6 C 1S 0.00000 -0.00195 -0.00020 0.00000 -0.00015
|
|
72 2S 0.00000 0.02005 0.00371 0.00000 0.00085
|
|
73 3S 0.00000 0.01491 0.00364 0.00000 0.00021
|
|
74 4PX 0.00000 0.00437 0.01067 0.00000 0.00049
|
|
75 4PY 0.00000 0.00966 -0.00487 0.00000 0.00014
|
|
76 4PZ 0.02012 0.00000 0.00000 0.03171 0.00000
|
|
77 5PX 0.00000 -0.00393 0.00561 0.00000 -0.00002
|
|
78 5PY 0.00000 0.00480 -0.00391 0.00000 -0.00001
|
|
79 5PZ 0.03171 0.00000 0.00000 0.05899 0.00000
|
|
80 6D 0 0.00000 -0.00002 -0.00001 0.00000 0.00003
|
|
81 6D+1 0.00389 0.00000 0.00000 0.00259 0.00000
|
|
82 6D-1 0.00115 0.00000 0.00000 0.00092 0.00000
|
|
83 6D+2 0.00000 -0.00002 0.00138 0.00000 0.00000
|
|
84 6D-2 0.00000 0.00022 -0.00019 0.00000 0.00000
|
|
85 7 H 1S 0.00000 -0.00391 -0.00036 0.00000 0.00003
|
|
86 2S 0.00000 -0.00738 -0.00006 0.00000 0.00000
|
|
87 3PX 0.00000 0.00040 0.00000 0.00000 0.00001
|
|
88 3PY 0.00000 0.00002 -0.00018 0.00000 0.00000
|
|
89 3PZ 0.00003 0.00000 0.00000 0.00032 0.00000
|
|
90 8 H 1S 0.00000 0.00050 0.00038 0.00000 0.00000
|
|
91 2S 0.00000 0.00160 0.00135 0.00000 0.00000
|
|
92 3PX 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
93 3PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
94 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 9 H 1S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
96 2S 0.00000 0.00000 -0.00034 0.00000 0.00000
|
|
97 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 10 H 1S 0.00000 0.00050 0.00038 0.00000 0.00000
|
|
101 2S 0.00000 0.00160 0.00135 0.00000 0.00000
|
|
102 3PX 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
103 3PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
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|
|
111 2S -0.00411 -0.00013 -0.00004 0.00000 0.09460
|
|
112 3PX -0.00012 0.00000 0.00000 0.00000 0.00000
|
|
113 3PY -0.00005 0.00000 0.00000 0.00000 0.00000
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114
|
|
111 2S 0.05555
|
|
112 3PX 0.00000 0.00029
|
|
113 3PY 0.00000 0.00000 0.00260
|
|
114 3PZ 0.00000 0.00000 0.00000 0.00040
|
|
Gross orbital populations:
|
|
1
|
|
1 1 C 1S 1.99868
|
|
2 2S 0.66791
|
|
3 3S 0.43192
|
|
4 4PX 0.75699
|
|
5 4PY 0.72294
|
|
6 4PZ 0.52789
|
|
7 5PX 0.19284
|
|
8 5PY 0.19624
|
|
9 5PZ 0.44556
|
|
10 6D 0 0.00423
|
|
11 6D+1 0.01527
|
|
12 6D-1 0.00551
|
|
13 6D+2 0.03222
|
|
14 6D-2 0.02396
|
|
15 2 C 1S 1.99868
|
|
16 2S 0.66791
|
|
17 3S 0.43192
|
|
18 4PX 0.73145
|
|
19 4PY 0.74848
|
|
20 4PZ 0.52789
|
|
21 5PX 0.19539
|
|
22 5PY 0.19369
|
|
23 5PZ 0.44556
|
|
24 6D 0 0.00423
|
|
25 6D+1 0.00795
|
|
26 6D-1 0.01283
|
|
27 6D+2 0.02603
|
|
28 6D-2 0.03015
|
|
29 3 C 1S 1.99868
|
|
30 2S 0.66791
|
|
31 3S 0.43192
|
|
32 4PX 0.73145
|
|
33 4PY 0.74848
|
|
34 4PZ 0.52789
|
|
35 5PX 0.19539
|
|
36 5PY 0.19369
|
|
37 5PZ 0.44556
|
|
38 6D 0 0.00423
|
|
39 6D+1 0.00795
|
|
40 6D-1 0.01283
|
|
41 6D+2 0.02603
|
|
42 6D-2 0.03015
|
|
43 4 C 1S 1.99868
|
|
44 2S 0.66791
|
|
45 3S 0.43192
|
|
46 4PX 0.75699
|
|
47 4PY 0.72294
|
|
48 4PZ 0.52789
|
|
49 5PX 0.19284
|
|
50 5PY 0.19624
|
|
51 5PZ 0.44556
|
|
52 6D 0 0.00423
|
|
53 6D+1 0.01527
|
|
54 6D-1 0.00551
|
|
55 6D+2 0.03222
|
|
56 6D-2 0.02396
|
|
57 5 C 1S 1.99868
|
|
58 2S 0.66791
|
|
59 3S 0.43192
|
|
60 4PX 0.73145
|
|
61 4PY 0.74848
|
|
62 4PZ 0.52789
|
|
63 5PX 0.19539
|
|
64 5PY 0.19369
|
|
65 5PZ 0.44556
|
|
66 6D 0 0.00423
|
|
67 6D+1 0.00795
|
|
68 6D-1 0.01283
|
|
69 6D+2 0.02603
|
|
70 6D-2 0.03015
|
|
71 6 C 1S 1.99868
|
|
72 2S 0.66791
|
|
73 3S 0.43192
|
|
74 4PX 0.73145
|
|
75 4PY 0.74848
|
|
76 4PZ 0.52789
|
|
77 5PX 0.19539
|
|
78 5PY 0.19369
|
|
79 5PZ 0.44556
|
|
80 6D 0 0.00423
|
|
81 6D+1 0.00795
|
|
82 6D-1 0.01283
|
|
83 6D+2 0.02603
|
|
84 6D-2 0.03015
|
|
85 7 H 1S 0.76347
|
|
86 2S 0.18254
|
|
87 3PX 0.01763
|
|
88 3PY 0.00844
|
|
89 3PZ 0.00576
|
|
90 8 H 1S 0.76347
|
|
91 2S 0.18254
|
|
92 3PX 0.01763
|
|
93 3PY 0.00844
|
|
94 3PZ 0.00576
|
|
95 9 H 1S 0.76347
|
|
96 2S 0.18254
|
|
97 3PX 0.00385
|
|
98 3PY 0.02223
|
|
99 3PZ 0.00576
|
|
100 10 H 1S 0.76347
|
|
101 2S 0.18254
|
|
102 3PX 0.01763
|
|
103 3PY 0.00844
|
|
104 3PZ 0.00576
|
|
105 11 H 1S 0.76347
|
|
106 2S 0.18254
|
|
107 3PX 0.01763
|
|
108 3PY 0.00844
|
|
109 3PZ 0.00576
|
|
110 12 H 1S 0.76347
|
|
111 2S 0.18254
|
|
112 3PX 0.00385
|
|
113 3PY 0.02223
|
|
114 3PZ 0.00576
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.686658 0.557371 -0.051801 -0.037434 -0.051801 0.557371
|
|
2 C 0.557371 4.686658 0.557371 -0.051801 -0.037434 -0.051801
|
|
3 C -0.051801 0.557371 4.686658 0.557371 -0.051801 -0.037434
|
|
4 C -0.037434 -0.051801 0.557371 4.686658 0.557371 -0.051801
|
|
5 C -0.051801 -0.037434 -0.051801 0.557371 4.686658 0.557371
|
|
6 C 0.557371 -0.051801 -0.037434 -0.051801 0.557371 4.686658
|
|
7 H -0.035950 0.421962 -0.035950 0.006083 -0.000430 0.006083
|
|
8 H 0.006083 -0.035950 0.421962 -0.035950 0.006083 -0.000430
|
|
9 H -0.000430 0.006083 -0.035950 0.421962 -0.035950 0.006083
|
|
10 H 0.006083 -0.000430 0.006083 -0.035950 0.421962 -0.035950
|
|
11 H -0.035950 0.006083 -0.000430 0.006083 -0.035950 0.421962
|
|
12 H 0.421962 -0.035950 0.006083 -0.000430 0.006083 -0.035950
|
|
7 8 9 10 11 12
|
|
1 C -0.035950 0.006083 -0.000430 0.006083 -0.035950 0.421962
|
|
2 C 0.421962 -0.035950 0.006083 -0.000430 0.006083 -0.035950
|
|
3 C -0.035950 0.421962 -0.035950 0.006083 -0.000430 0.006083
|
|
4 C 0.006083 -0.035950 0.421962 -0.035950 0.006083 -0.000430
|
|
5 C -0.000430 0.006083 -0.035950 0.421962 -0.035950 0.006083
|
|
6 C 0.006083 -0.000430 0.006083 -0.035950 0.421962 -0.035950
|
|
7 H 0.634355 -0.009002 -0.000177 0.000040 -0.000177 -0.009002
|
|
8 H -0.009002 0.634355 -0.009002 -0.000177 0.000040 -0.000177
|
|
9 H -0.000177 -0.009002 0.634355 -0.009002 -0.000177 0.000040
|
|
10 H 0.000040 -0.000177 -0.009002 0.634355 -0.009002 -0.000177
|
|
11 H -0.000177 0.000040 -0.000177 -0.009002 0.634355 -0.009002
|
|
12 H -0.009002 -0.000177 0.000040 -0.000177 -0.009002 0.634355
|
|
Mulliken charges:
|
|
1
|
|
1 C -0.022163
|
|
2 C -0.022163
|
|
3 C -0.022163
|
|
4 C -0.022163
|
|
5 C -0.022163
|
|
6 C -0.022163
|
|
7 H 0.022163
|
|
8 H 0.022163
|
|
9 H 0.022163
|
|
10 H 0.022163
|
|
11 H 0.022163
|
|
12 H 0.022163
|
|
Sum of Mulliken charges = 0.00000
|
|
Mulliken charges with hydrogens summed into heavy atoms:
|
|
1
|
|
1 C 0.000000
|
|
2 C 0.000000
|
|
3 C 0.000000
|
|
4 C 0.000000
|
|
5 C 0.000000
|
|
6 C 0.000000
|
|
Electronic spatial extent (au): <R**2>= 457.5412
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -31.7607 YY= -31.7607 ZZ= -40.3366
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 2.8586 YY= 2.8586 ZZ= -5.7173
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -269.1347 YYYY= -269.1347 ZZZZ= -46.2504 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -89.7116 XXZZ= -62.7789 YYZZ= -62.7789
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 2.038798192295D+02 E-N=-9.446987341936D+02 KE= 2.305483642672D+02
|
|
Symmetry AG KE= 7.445340444541D+01
|
|
Symmetry B1G KE= 3.766352536182D+01
|
|
Symmetry B2G KE= 2.062785138978D+00
|
|
Symmetry B3G KE= 2.062785138978D+00
|
|
Symmetry AU KE= 3.119232200631D-16
|
|
Symmetry B1U KE= 1.752001498888D+00
|
|
Symmetry B2U KE= 7.211505109566D+01
|
|
Symmetry B3U KE= 4.043881158745D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1G)--O -11.237910 16.015165
|
|
2 (E1U)--O -11.237350 16.020988
|
|
3 (E1U)--O -11.237350 16.020988
|
|
4 (E2G)--O -11.236142 16.032077
|
|
5 (E2G)--O -11.236142 16.032077
|
|
6 (B1U)--O -11.235555 16.037248
|
|
7 (A1G)--O -1.149500 1.464491
|
|
8 (E1U)--O -1.013785 1.572090
|
|
9 (E1U)--O -1.013785 1.572090
|
|
10 (E2G)--O -0.822306 1.430790
|
|
11 (E2G)--O -0.822306 1.430790
|
|
12 (A1G)--O -0.706957 0.915284
|
|
13 (B1U)--O -0.641699 1.250147
|
|
14 (B2U)--O -0.615809 1.449275
|
|
15 (E1U)--O -0.585268 1.177053
|
|
16 (E1U)--O -0.585268 1.177053
|
|
17 (A2U)--O -0.499775 0.876001
|
|
18 (E2G)--O -0.491142 1.368896
|
|
19 (E2G)--O -0.491142 1.368896
|
|
20 (E1G)--O -0.333844 1.031393
|
|
21 (E1G)--O -0.333844 1.031393
|
|
22 (E2U)--V 0.137913 1.144510
|
|
23 (E2U)--V 0.137913 1.144510
|
|
24 (A1G)--V 0.182985 0.604097
|
|
25 (E1U)--V 0.220264 0.567104
|
|
26 (E1U)--V 0.220264 0.567104
|
|
27 (E2G)--V 0.256104 0.659186
|
|
28 (E2G)--V 0.256104 0.659186
|
|
29 (B1U)--V 0.273260 0.608825
|
|
30 (B2G)--V 0.351995 1.314188
|
|
31 (E2G)--V 0.438308 1.201804
|
|
32 (E2G)--V 0.438308 1.201804
|
|
33 (E1U)--V 0.470768 1.226660
|
|
34 (E1U)--V 0.470768 1.226660
|
|
35 (B2U)--V 0.584766 1.290551
|
|
36 (A1G)--V 0.590185 1.370101
|
|
37 (B1U)--V 0.676255 2.460064
|
|
38 (A2U)--V 0.680181 1.837169
|
|
39 (A1G)--V 0.712890 1.594009
|
|
40 (E1G)--V 0.731580 1.822639
|
|
41 (E1G)--V 0.731580 1.822639
|
|
42 (E1U)--V 0.741599 1.854098
|
|
43 (E1U)--V 0.741599 1.854098
|
|
44 (A2G)--V 0.744838 1.338875
|
|
45 (E2G)--V 0.745200 2.205703
|
|
46 (E2G)--V 0.745200 2.205703
|
|
47 (E2U)--V 0.823194 2.113970
|
|
48 (E2U)--V 0.823194 2.113970
|
|
49 (E1U)--V 0.853623 1.857006
|
|
50 (E1U)--V 0.853623 1.857006
|
|
51 (E2G)--V 0.890295 2.311201
|
|
52 (E2G)--V 0.890295 2.311201
|
|
53 (B2G)--V 0.911048 2.352357
|
|
54 (B1U)--V 0.990129 2.630252
|
|
55 (A1G)--V 0.998437 1.981031
|
|
56 (A2U)--V 1.048469 1.653478
|
|
57 (E1U)--V 1.107175 2.215226
|
|
58 (E1U)--V 1.107175 2.215226
|
|
59 (A2G)--V 1.127994 2.888010
|
|
60 (B1G)--V 1.152840 1.800061
|
|
61 (E2G)--V 1.204362 1.913745
|
|
62 (E2G)--V 1.204362 1.913745
|
|
63 (E1G)--V 1.246039 1.849086
|
|
64 (E1G)--V 1.246039 1.849086
|
|
65 (E1U)--V 1.247098 2.038205
|
|
66 (E1U)--V 1.247098 2.038205
|
|
67 (B1U)--V 1.315636 2.549940
|
|
68 (E2U)--V 1.321042 1.964909
|
|
69 (E2U)--V 1.321042 1.964909
|
|
70 (A1G)--V 1.472219 2.156098
|
|
71 (E2G)--V 1.517068 2.160167
|
|
72 (E2G)--V 1.517068 2.160167
|
|
73 (B2U)--V 1.719939 2.466321
|
|
74 (E2U)--V 1.745074 2.352916
|
|
75 (E2U)--V 1.745074 2.352916
|
|
76 (B2G)--V 1.769040 2.207419
|
|
77 (A1G)--V 1.815484 2.589272
|
|
78 (E2G)--V 1.873258 2.690632
|
|
79 (E2G)--V 1.873258 2.690632
|
|
80 (E1U)--V 1.901575 2.771415
|
|
81 (E1U)--V 1.901575 2.771415
|
|
82 (A2U)--V 1.901645 2.334193
|
|
83 (E1G)--V 1.954233 2.390644
|
|
84 (E1G)--V 1.954233 2.390644
|
|
85 (E1U)--V 1.965563 2.571555
|
|
86 (E1U)--V 1.965563 2.571555
|
|
87 (B1U)--V 1.965646 2.668358
|
|
88 (E1G)--V 2.094099 2.839577
|
|
89 (E1G)--V 2.094099 2.839577
|
|
90 (B2U)--V 2.129112 2.617834
|
|
91 (E1U)--V 2.150414 3.630835
|
|
92 (E1U)--V 2.150414 3.630835
|
|
93 (A2G)--V 2.169122 3.136165
|
|
94 (E2G)--V 2.171612 3.654274
|
|
95 (E2G)--V 2.171612 3.654274
|
|
96 (E2U)--V 2.270694 2.756115
|
|
97 (E2U)--V 2.270694 2.756115
|
|
98 (E2G)--V 2.288985 3.098612
|
|
99 (E2G)--V 2.288985 3.098612
|
|
100 (B1U)--V 2.335583 3.580546
|
|
101 (A1U)--V 2.503235 3.117710
|
|
102 (B2G)--V 2.568836 3.148056
|
|
103 (A1G)--V 2.715996 4.282223
|
|
104 (E2G)--V 2.769937 4.099445
|
|
105 (E2G)--V 2.769937 4.099445
|
|
106 (E1U)--V 2.799365 4.604778
|
|
107 (E1U)--V 2.799365 4.604778
|
|
108 (E1U)--V 2.976162 3.894794
|
|
109 (E1U)--V 2.976162 3.894794
|
|
110 (B1U)--V 3.008351 4.364478
|
|
111 (A2G)--V 3.144832 4.454067
|
|
112 (E2G)--V 3.288550 4.692256
|
|
113 (E2G)--V 3.288550 4.692256
|
|
114 (B1U)--V 4.047187 5.342588
|
|
Total kinetic energy from orbitals= 2.305483642672D+02
|
|
Leave Link 601 at Tue Nov 3 21:04:36 2020, MaxMem= 33554432 cpu: 17.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-2\SP\RCCSD(T)-FC\CC-pVDZ\C6H6\LOOS\03-Nov-2020\0\\
|
|
#p CCSD(T)/cc-pvdz pop=full unit=au\\benzene\\0,1\C,0,0.,1.3925031803,
|
|
0.\C,0,-1.2059431313,0.6962515928,0.\C,0,-1.2059431313,-0.6962515928,0
|
|
.\C,0,0.,-1.3925031803,0.\C,0,1.2059431313,-0.6962515928,0.\C,0,1.2059
|
|
431313,0.6962515928,0.\H,0,-2.1417167597,1.2365207473,0.\H,0,-2.141716
|
|
7597,-1.2365207473,0.\H,0,0.,-2.4730414999,0.\H,0,2.1417167597,-1.2365
|
|
207473,0.\H,0,2.1417167597,1.2365207473,0.\H,0,0.,2.4730414999,0.\\Ver
|
|
sion=ES64L-G09RevD.01\State=1-A1G\HF=-230.722245\MP2=-231.5045771\MP3=
|
|
-231.5386321\MP4D=-231.5592276\MP4DQ=-231.5370619\MP4SDQ=-231.5425884\
|
|
CCSD=-231.5440337\CCSD(T)=-231.5797739\RMSD=1.907e-09\PG=D06H [3C2'(H1
|
|
C1.C1H1)]\\@
|
|
|
|
|
|
SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL.
|
|
Job cpu time: 0 days 3 hours 55 minutes 1.4 seconds.
|
|
File lengths (MBytes): RWF= 173 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Tue Nov 3 21:04:36 2020.
|