8421 lines
569 KiB
Plaintext
8421 lines
569 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=cyclopentadiene_MP5.inp
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Output=cyclopentadiene_MP5.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145056/Gau-6074.inp" -scrdir="/mnt/beegfs/tmpdir/1145056/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6075.
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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 MP5/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=2,16=1,25=1,30=1,116=2/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/6=5,10=1/1,4;
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9/5=5/16,15;
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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 16:53:05 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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cyclopentadiene
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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. 0. -2.33113
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C 0. 2.22209 -0.56871
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C 0. -2.22209 -0.56871
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C 0. 1.38514 1.83773
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C 0. -1.38514 1.83773
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H 1.66131 0. -3.56414
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H -1.66131 0. -3.56414
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H 0. 4.1655 -1.18117
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H 0. -4.1655 -1.18117
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H 0. 2.54515 3.51352
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H 0. -2.54515 3.51352
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NAtoms= 11 NQM= 11 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 1 1 1 1 1
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AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 0 0 0 1 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 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Atom 11
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IAtWgt= 1
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AtmWgt= 1.0078250
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NucSpn= 1
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AtZEff= 0.0000000
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NQMom= 0.0000000
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NMagM= 2.7928460
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AtZNuc= 1.0000000
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Leave Link 101 at Tue Nov 3 16:53:06 2020, MaxMem= 33554432 cpu: 0.4
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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 0.000000 -1.233581
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2 6 0 0.000000 1.175880 -0.300949
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3 6 0 0.000000 -1.175880 -0.300949
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4 6 0 0.000000 0.732987 0.972484
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5 6 0 0.000000 -0.732987 0.972484
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6 1 0 0.879125 0.000000 -1.886063
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7 1 0 -0.879125 0.000000 -1.886063
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8 1 0 0.000000 2.204290 -0.625046
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9 1 0 0.000000 -2.204290 -0.625046
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10 1 0 0.000000 1.346833 1.859276
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11 1 0 0.000000 -1.346833 1.859276
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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 1.500832 0.000000
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3 C 1.500832 2.351760 0.000000
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4 C 2.324649 1.348254 2.294647 0.000000
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5 C 2.324649 2.294647 1.348254 1.465974 0.000000
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6 H 1.094803 2.160588 2.160588 3.079192 3.079192
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7 H 1.094803 2.160588 2.160588 3.079192 3.079192
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8 H 2.286746 1.078270 3.395672 2.171828 3.343606
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9 H 2.286746 3.395672 1.078270 3.343606 2.171828
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10 H 3.373385 2.166979 3.321243 1.078521 2.260985
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11 H 3.373385 3.321243 2.166979 2.260985 1.078521
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6 7 8 9 10
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6 H 0.000000
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7 H 1.758250 0.000000
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8 H 2.687363 2.687363 0.000000
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9 H 2.687363 2.687363 4.408580 0.000000
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10 H 4.076075 4.076075 2.628134 4.333859 0.000000
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11 H 4.076075 4.076075 4.333859 2.628134 2.693666
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11
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11 H 0.000000
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Stoichiometry C5H6
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Framework group C2V[C2(C),SGV(C4H4),SGV'(H2)]
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Deg. of freedom 10
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2V 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 0.000000 1.215616
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2 6 0 0.000000 1.175880 0.282985
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3 6 0 0.000000 -1.175880 0.282985
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4 6 0 0.000000 0.732987 -0.990449
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5 6 0 0.000000 -0.732987 -0.990449
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6 1 0 -0.879125 0.000000 1.868098
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7 1 0 0.879125 0.000000 1.868098
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8 1 0 0.000000 2.204290 0.607081
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9 1 0 0.000000 -2.204290 0.607081
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10 1 0 0.000000 1.346833 -1.877241
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11 1 0 0.000000 -1.346833 -1.877241
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---------------------------------------------------------------------
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Rotational constants (GHZ): 8.4773603 8.2730927 4.2979311
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Leave Link 202 at Tue Nov 3 16:53:07 2020, MaxMem= 33554432 cpu: 0.4
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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: 10 primitive shells out of 140 were deleted.
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There are 42 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 34 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 39 symmetry adapted basis functions of A1 symmetry.
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There are 12 symmetry adapted basis functions of A2 symmetry.
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There are 17 symmetry adapted basis functions of B1 symmetry.
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There are 32 symmetry adapted basis functions of B2 symmetry.
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100 basis functions, 207 primitive gaussians, 105 cartesian basis functions
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18 alpha electrons 18 beta electrons
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nuclear repulsion energy 156.8900158762 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= 11 NActive= 11 NUniq= 6 SFac= 3.36D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Tue Nov 3 16:53:07 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= 100 RedAO= T EigKep= 1.18D-03 NBF= 39 12 17 32
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NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 39 12 17 32
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Leave Link 302 at Tue Nov 3 16:53:24 2020, MaxMem= 33554432 cpu: 16.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Tue Nov 3 16:53:26 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= -193.145994198857
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Alpha Orbitals:
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Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
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(A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2)
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Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1)
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(A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2)
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(A1) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1)
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(B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2)
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(A1) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2)
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(B1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1)
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(A2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2)
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(B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2)
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(A1) (B2)
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Beta Orbitals:
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Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
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(A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2)
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Virtual (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1)
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(A1) (B2) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2)
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(A1) (B1) (B1) (A2) (B2) (A1) (B1) (A1) (B2) (A1)
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(B2) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A2) (B2)
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(A1) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (A1) (B2)
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(B1) (B1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B1)
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(A2) (B2) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2)
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(B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2)
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(A1) (B2)
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The electronic state of the initial guess is 1-A1.
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Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
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Leave Link 401 at Tue Nov 3 16:53:40 2020, MaxMem= 33554432 cpu: 13.6
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
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UHF open shell SCF:
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Using DIIS extrapolation, IDIIS= 1040.
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Integral symmetry usage will be decided dynamically.
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Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=16120934.
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IVT= 53721 IEndB= 53721 NGot= 33554432 MDV= 26886260
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LenX= 26886260 LenY= 26874794
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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= 5050 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= -192.567627731602
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DIIS: error= 5.29D-02 at cycle 1 NSaved= 1.
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NSaved= 1 IEnMin= 1 EnMin= -192.567627731602 IErMin= 1 ErrMin= 5.29D-02
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ErrMax= 5.29D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-01 BMatP= 9.72D-01
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IDIUse=3 WtCom= 4.71D-01 WtEn= 5.29D-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= 0.410 Goal= None Shift= 0.000
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Gap= 0.410 Goal= None Shift= 0.000
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GapD= 0.410 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
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RMSDP=6.36D-03 MaxDP=9.91D-02 OVMax= 1.40D-01
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Cycle 2 Pass 1 IDiag 1:
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E= -192.763750741317 Delta-E= -0.196123009715 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= -192.763750741317 IErMin= 2 ErrMin= 1.87D-02
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ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 9.72D-01
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IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
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Coeff-Com: 0.256D+00 0.744D+00
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Coeff-En: 0.000D+00 0.100D+01
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Coeff: 0.208D+00 0.792D+00
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Gap= 0.445 Goal= None Shift= 0.000
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Gap= 0.445 Goal= None Shift= 0.000
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RMSDP=2.40D-03 MaxDP=2.46D-02 DE=-1.96D-01 OVMax= 4.95D-02
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Cycle 3 Pass 1 IDiag 1:
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E= -192.805976745451 Delta-E= -0.042226004134 Rises=F Damp=F
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DIIS: error= 5.41D-03 at cycle 3 NSaved= 3.
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NSaved= 3 IEnMin= 3 EnMin= -192.805976745451 IErMin= 3 ErrMin= 5.41D-03
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ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-03 BMatP= 1.74D-01
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IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02
|
|
Coeff-Com: -0.258D-01 0.129D+00 0.897D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.244D-01 0.122D+00 0.902D+00
|
|
Gap= 0.433 Goal= None Shift= 0.000
|
|
Gap= 0.433 Goal= None Shift= 0.000
|
|
RMSDP=3.93D-04 MaxDP=5.39D-03 DE=-4.22D-02 OVMax= 1.21D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -192.808220136063 Delta-E= -0.002243390612 Rises=F Damp=F
|
|
DIIS: error= 6.79D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -192.808220136063 IErMin= 4 ErrMin= 6.79D-04
|
|
ErrMax= 6.79D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-04 BMatP= 8.03D-03
|
|
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.79D-03
|
|
Coeff-Com: -0.220D-02-0.296D-01-0.792D-01 0.111D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.219D-02-0.294D-01-0.786D-01 0.111D+01
|
|
Gap= 0.434 Goal= None Shift= 0.000
|
|
Gap= 0.434 Goal= None Shift= 0.000
|
|
RMSDP=1.64D-04 MaxDP=1.92D-03 DE=-2.24D-03 OVMax= 4.26D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -192.808308385288 Delta-E= -0.000088249225 Rises=F Damp=F
|
|
DIIS: error= 2.94D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -192.808308385288 IErMin= 5 ErrMin= 2.94D-04
|
|
ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.29D-04
|
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03
|
|
Coeff-Com: 0.160D-02-0.167D-02-0.293D-01-0.265D+00 0.129D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.159D-02-0.166D-02-0.292D-01-0.264D+00 0.129D+01
|
|
Gap= 0.435 Goal= None Shift= 0.000
|
|
Gap= 0.435 Goal= None Shift= 0.000
|
|
RMSDP=5.48D-05 MaxDP=6.95D-04 DE=-8.82D-05 OVMax= 2.35D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -192.808319170744 Delta-E= -0.000010785455 Rises=F Damp=F
|
|
DIIS: error= 5.65D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -192.808319170744 IErMin= 6 ErrMin= 5.65D-05
|
|
ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-07 BMatP= 1.01D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.408D-04 0.113D-02 0.563D-02-0.233D-01-0.893D-01 0.111D+01
|
|
Coeff: -0.408D-04 0.113D-02 0.563D-02-0.233D-01-0.893D-01 0.111D+01
|
|
Gap= 0.435 Goal= None Shift= 0.000
|
|
Gap= 0.435 Goal= None Shift= 0.000
|
|
RMSDP=9.46D-06 MaxDP=1.72D-04 DE=-1.08D-05 OVMax= 4.61D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -192.808319705690 Delta-E= -0.000000534947 Rises=F Damp=F
|
|
DIIS: error= 3.21D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -192.808319705690 IErMin= 7 ErrMin= 3.21D-05
|
|
ErrMax= 3.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-07 BMatP= 6.00D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.290D-03 0.624D-03 0.681D-02 0.385D-01-0.242D+00 0.264D+00
|
|
Coeff-Com: 0.932D+00
|
|
Coeff: -0.290D-03 0.624D-03 0.681D-02 0.385D-01-0.242D+00 0.264D+00
|
|
Coeff: 0.932D+00
|
|
Gap= 0.435 Goal= None Shift= 0.000
|
|
Gap= 0.435 Goal= None Shift= 0.000
|
|
RMSDP=3.49D-06 MaxDP=6.87D-05 DE=-5.35D-07 OVMax= 2.45D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -192.808319781550 Delta-E= -0.000000075860 Rises=F Damp=F
|
|
DIIS: error= 4.48D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -192.808319781550 IErMin= 8 ErrMin= 4.48D-06
|
|
ErrMax= 4.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-09 BMatP= 1.10D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.398D-04 0.400D-04 0.644D-03 0.624D-02-0.270D-01-0.326D-01
|
|
Coeff-Com: 0.139D+00 0.914D+00
|
|
Coeff: -0.398D-04 0.400D-04 0.644D-03 0.624D-02-0.270D-01-0.326D-01
|
|
Coeff: 0.139D+00 0.914D+00
|
|
Gap= 0.435 Goal= None Shift= 0.000
|
|
Gap= 0.435 Goal= None Shift= 0.000
|
|
RMSDP=7.70D-07 MaxDP=1.20D-05 DE=-7.59D-08 OVMax= 3.27D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -192.808319784344 Delta-E= -0.000000002794 Rises=F Damp=F
|
|
DIIS: error= 1.67D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -192.808319784344 IErMin= 9 ErrMin= 1.67D-06
|
|
ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 5.79D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.293D-04-0.698D-04-0.754D-03-0.375D-02 0.261D-01-0.389D-01
|
|
Coeff-Com: -0.898D-01 0.133D+00 0.974D+00
|
|
Coeff: 0.293D-04-0.698D-04-0.754D-03-0.375D-02 0.261D-01-0.389D-01
|
|
Coeff: -0.898D-01 0.133D+00 0.974D+00
|
|
Gap= 0.435 Goal= None Shift= 0.000
|
|
Gap= 0.435 Goal= None Shift= 0.000
|
|
RMSDP=2.54D-07 MaxDP=3.09D-06 DE=-2.79D-09 OVMax= 9.57D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -192.808319784587 Delta-E= -0.000000000243 Rises=F Damp=F
|
|
DIIS: error= 1.47D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -192.808319784587 IErMin=10 ErrMin= 1.47D-07
|
|
ErrMax= 1.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-12 BMatP= 4.74D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.280D-05 0.779D-05 0.790D-04 0.344D-03-0.278D-02 0.575D-02
|
|
Coeff-Com: 0.972D-02-0.532D-01-0.113D+00 0.115D+01
|
|
Coeff: -0.280D-05 0.779D-05 0.790D-04 0.344D-03-0.278D-02 0.575D-02
|
|
Coeff: 0.972D-02-0.532D-01-0.113D+00 0.115D+01
|
|
Gap= 0.435 Goal= None Shift= 0.000
|
|
Gap= 0.435 Goal= None Shift= 0.000
|
|
RMSDP=3.81D-08 MaxDP=4.42D-07 DE=-2.43D-10 OVMax= 9.56D-07
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -192.808319784593 Delta-E= -0.000000000005 Rises=F Damp=F
|
|
DIIS: error= 3.08D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -192.808319784593 IErMin=11 ErrMin= 3.08D-08
|
|
ErrMax= 3.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-13 BMatP= 9.73D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.654D-06 0.172D-05 0.164D-04 0.938D-04-0.588D-03 0.535D-03
|
|
Coeff-Com: 0.271D-02 0.312D-03-0.152D-01-0.166D+00 0.118D+01
|
|
Coeff: -0.654D-06 0.172D-05 0.164D-04 0.938D-04-0.588D-03 0.535D-03
|
|
Coeff: 0.271D-02 0.312D-03-0.152D-01-0.166D+00 0.118D+01
|
|
Gap= 0.435 Goal= None Shift= 0.000
|
|
Gap= 0.435 Goal= None Shift= 0.000
|
|
RMSDP=8.15D-09 MaxDP=8.34D-08 DE=-5.17D-12 OVMax= 1.72D-07
|
|
|
|
SCF Done: E(UHF) = -192.808319785 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.81D-08 -V/T= 2.0008
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.926618289867D+02 PE=-7.625168617867D+02 EE= 2.201566971393D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Tue Nov 3 16:58:02 2020, MaxMem= 33554432 cpu: 261.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
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 1.07D-04
|
|
Largest core mixing into a valence orbital is 5.58D-05
|
|
Largest valence mixing into a core orbital is 1.07D-04
|
|
Largest core mixing into a valence orbital is 5.58D-05
|
|
Range of M.O.s used for correlation: 6 100
|
|
NBasis= 100 NAE= 18 NBE= 18 NFC= 5 NFV= 0
|
|
NROrb= 95 NOA= 13 NOB= 13 NVA= 82 NVB= 82
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.10316759D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.10316759D+02
|
|
|
|
Leave Link 801 at Tue Nov 3 16:58:07 2020, MaxMem= 33554432 cpu: 5.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 95 LenV= 33115153
|
|
LASXX= 10537990 LTotXX= 10537990 LenRXX= 31331590
|
|
LTotAB= 20793600 MaxLAS= 12713280 LenRXY= 0
|
|
NonZer= 41869580 LenScr= 64159744 LnRSAI= 25161700
|
|
LnScr1= 38207488 LExtra= 0 Total= 158860522
|
|
MaxDsk= -1 SrtSym= T ITran= 5
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=1 Pass 1: I= 1 to 95.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Begin second half transformation for I= 20.
|
|
Begin second half transformation for I= 30.
|
|
Begin second half transformation for I= 40.
|
|
Begin second half transformation for I= 50.
|
|
Begin second half transformation for I= 60.
|
|
Begin second half transformation for I= 70.
|
|
Begin second half transformation for I= 80.
|
|
Begin second half transformation for I= 90.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 95 LenV= 33115153
|
|
LASXX= 10537990 LTotXX= 10537990 LenRXX= 10537990
|
|
LTotAB= 0 MaxLAS= 12713280 LenRXY= 0
|
|
NonZer= 21075980 LenScr= 32112640 LnRSAI= 25161700
|
|
LnScr1= 38207488 LExtra= 0 Total= 106019818
|
|
MaxDsk= -1 SrtSym= T ITran= 5
|
|
DoSDTr: NPSUse= 8
|
|
JobTyp=2 Pass 1: I= 1 to 95.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Begin second half transformation for I= 10.
|
|
Begin second half transformation for I= 20.
|
|
Begin second half transformation for I= 30.
|
|
Begin second half transformation for I= 40.
|
|
Begin second half transformation for I= 50.
|
|
Begin second half transformation for I= 60.
|
|
Begin second half transformation for I= 70.
|
|
Begin second half transformation for I= 80.
|
|
Begin second half transformation for I= 90.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.3164513310D-01 E2= -0.8313756234D-01
|
|
alpha-beta T2 = 0.1834691713D+00 E2= -0.4970996720D+00
|
|
beta-beta T2 = 0.3164513310D-01 E2= -0.8313756234D-01
|
|
ANorm= 0.1116583825D+01
|
|
E2 = -0.6633747967D+00 EUMP2 = -0.19347169458131D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.19280831978D+03 E(PMP2)= -0.19347169458D+03
|
|
Leave Link 804 at Tue Nov 3 17:53:43 2020, MaxMem= 33554432 cpu: 3335.5
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 5 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=F.
|
|
Using DO4UQ or CC4UQ for 2nd and later iterations.
|
|
MP4(SDTQ)
|
|
=========
|
|
E(PMP3)= -0.19350935855D+03
|
|
MP4(D)= -0.17393762D-01
|
|
MP4(S)= -0.48973037D-02
|
|
MP4(R+Q)= 0.16845891D-01
|
|
Time for triples= 507.62 seconds.
|
|
MP4(T)= -0.28001220D-01
|
|
E3= -0.37663972D-01 EUMP3= -0.19350935855D+03
|
|
E4(DQ)= -0.54787072D-03 UMP4(DQ)= -0.19350990642D+03
|
|
E4(SDQ)= -0.54451744D-02 UMP4(SDQ)= -0.19351480373D+03
|
|
E4(SDTQ)= -0.33446394D-01 UMP4(SDTQ)= -0.19354280495D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
E(VAR1)= -0.19337060850D+03 E(CISD,4)= -0.19336795563D+03
|
|
Largest amplitude= 6.37D-02
|
|
|
|
S**2, projected HF & approx projected MPn energies after annihilation of
|
|
unwanted spin states (see manual for definitions):
|
|
|
|
spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4
|
|
annihilated
|
|
s+1 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805
|
|
s+1,s+2 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805
|
|
s+1 to s+3 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805
|
|
s+1 to s+4 0.00000 0.00000 -192.808320 -193.471695 -193.509359 -193.542805
|
|
s+1 to s+5 0.00000 0.00000 -192.808320
|
|
s+1 to s+6 0.00000 0.00000 -192.808320
|
|
|
|
Leave Link 916 at Tue Nov 3 18:05:37 2020, MaxMem= 33554432 cpu: 713.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe)
|
|
UMP5: MDV= 33554432.
|
|
Frozen-core window: NFC= 5 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
MP5
|
|
===
|
|
Saving the triples amplitudes on disk, using 602925336 words of disk space.
|
|
Time for triples= 2651.88 seconds.
|
|
Disk space used for TT scratch files : 1211355496 words
|
|
E5TTaaa = -0.16757479D-04
|
|
E5TTaab = -0.12403221D-02
|
|
E5TTabb = -0.12403221D-02
|
|
E5TTbbb = -0.16757479D-04
|
|
E5TT = -0.25141591D-02
|
|
E5TQ2 = 0.59432847D-02
|
|
EQQ2 = -0.37597052D-02
|
|
EMP5QQ(I) = 0.18656185352D-02
|
|
Time for triples= 1895.68 seconds.
|
|
EMP5DT = -0.46049128912D-04
|
|
EMP5(ST+TQ(I)) = 0.18447856595D-02
|
|
EMP5DQ = 0.35190500328D-02
|
|
EMP5DD = -0.51027804266D-02
|
|
EMP5SS = -0.11014187002D-02
|
|
EMP5SD = 0.40317284305D-03
|
|
DEMP5 = 0.10517992985D-02 MP5 = -0.19354175315D+03
|
|
Pade Approximates from MP energies
|
|
[1,0] = -0.19351162569D+03
|
|
[1,1] = -0.19380804278D+03
|
|
[2,1] = -0.19354358830D+03
|
|
Leave Link 915 at Wed Nov 4 03:22:48 2020, MaxMem= 33554432 cpu: 33428.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Alpha Orbitals:
|
|
Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
|
|
(A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2)
|
|
Virtual (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1)
|
|
(A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1)
|
|
(B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2)
|
|
(A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2)
|
|
(A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2)
|
|
(B1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1)
|
|
(B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2)
|
|
(B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2)
|
|
(A1) (B2)
|
|
Beta Orbitals:
|
|
Occupied (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
|
|
(A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2)
|
|
Virtual (B1) (A1) (A1) (B2) (A2) (A1) (B2) (B1) (B2) (A1)
|
|
(A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1)
|
|
(B1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2)
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(A1) (B2) (B2) (A2) (B1) (A1) (B2) (B1) (B2) (A2)
|
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(A1) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (A1) (B2)
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(B1) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B1)
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|
(B2) (A2) (B2) (B2) (A1) (B2) (A1) (B1) (A1) (A2)
|
|
(B2) (A2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (B2)
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|
(A1) (B2)
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|
The electronic state is 1-A1.
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|
Alpha occ. eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700
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|
Alpha occ. eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509
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|
Alpha occ. eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476
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|
Alpha occ. eigenvalues -- -0.49943 -0.41031 -0.30418
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|
Alpha virt. eigenvalues -- 0.13061 0.19480 0.22828 0.23352 0.24727
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|
Alpha virt. eigenvalues -- 0.25280 0.25591 0.26213 0.36833 0.38154
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|
Alpha virt. eigenvalues -- 0.45644 0.46583 0.59286 0.61555 0.65915
|
|
Alpha virt. eigenvalues -- 0.69220 0.70685 0.73227 0.74758 0.74792
|
|
Alpha virt. eigenvalues -- 0.75986 0.79020 0.82039 0.83773 0.85141
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|
Alpha virt. eigenvalues -- 0.88022 0.89201 0.91509 0.94046 0.96458
|
|
Alpha virt. eigenvalues -- 0.98876 1.02508 1.07501 1.13582 1.17322
|
|
Alpha virt. eigenvalues -- 1.17511 1.23833 1.24780 1.28115 1.31396
|
|
Alpha virt. eigenvalues -- 1.33769 1.45988 1.50631 1.52716 1.61924
|
|
Alpha virt. eigenvalues -- 1.62122 1.75113 1.75167 1.80086 1.81051
|
|
Alpha virt. eigenvalues -- 1.85090 1.88072 1.92402 1.94736 1.95918
|
|
Alpha virt. eigenvalues -- 2.00112 2.02861 2.03530 2.04709 2.05004
|
|
Alpha virt. eigenvalues -- 2.09862 2.09994 2.13189 2.18319 2.19848
|
|
Alpha virt. eigenvalues -- 2.30227 2.30252 2.37640 2.42452 2.46676
|
|
Alpha virt. eigenvalues -- 2.50439 2.55543 2.61321 2.76123 2.77277
|
|
Alpha virt. eigenvalues -- 2.80350 2.89013 2.91337 2.94123 2.97511
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|
Alpha virt. eigenvalues -- 3.30619 3.62343
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|
Beta occ. eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700
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|
Beta occ. eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509
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|
Beta occ. eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476
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|
Beta occ. eigenvalues -- -0.49943 -0.41031 -0.30418
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|
Beta virt. eigenvalues -- 0.13061 0.19480 0.22828 0.23352 0.24727
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|
Beta virt. eigenvalues -- 0.25280 0.25591 0.26213 0.36833 0.38154
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|
Beta virt. eigenvalues -- 0.45644 0.46583 0.59286 0.61555 0.65915
|
|
Beta virt. eigenvalues -- 0.69220 0.70685 0.73227 0.74758 0.74792
|
|
Beta virt. eigenvalues -- 0.75986 0.79020 0.82039 0.83773 0.85141
|
|
Beta virt. eigenvalues -- 0.88022 0.89201 0.91509 0.94046 0.96458
|
|
Beta virt. eigenvalues -- 0.98876 1.02508 1.07501 1.13582 1.17322
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|
Beta virt. eigenvalues -- 1.17511 1.23833 1.24780 1.28115 1.31396
|
|
Beta virt. eigenvalues -- 1.33769 1.45988 1.50631 1.52716 1.61924
|
|
Beta virt. eigenvalues -- 1.62122 1.75113 1.75167 1.80086 1.81051
|
|
Beta virt. eigenvalues -- 1.85090 1.88072 1.92402 1.94736 1.95918
|
|
Beta virt. eigenvalues -- 2.00112 2.02861 2.03530 2.04709 2.05004
|
|
Beta virt. eigenvalues -- 2.09862 2.09994 2.13189 2.18319 2.19848
|
|
Beta virt. eigenvalues -- 2.30227 2.30252 2.37640 2.42452 2.46676
|
|
Beta virt. eigenvalues -- 2.50439 2.55543 2.61321 2.76123 2.77277
|
|
Beta virt. eigenvalues -- 2.80350 2.89013 2.91337 2.94123 2.97511
|
|
Beta virt. eigenvalues -- 3.30619 3.62343
|
|
Alpha Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B2)--O
|
|
Eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700
|
|
1 1 C 1S 0.99264 -0.04902 0.00000 -0.08364 0.00000
|
|
2 2S 0.01919 -0.00104 0.00000 -0.00170 0.00000
|
|
3 3S -0.01212 0.00156 0.00000 0.00453 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00002 0.00000 0.00007
|
|
6 4PZ 0.00014 -0.00001 0.00000 0.00005 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00038 0.00000 0.00033
|
|
9 5PZ 0.00164 -0.00073 0.00000 -0.00199 0.00000
|
|
10 6D 0 0.00011 0.00002 0.00000 -0.00031 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00007 0.00000 0.00030
|
|
13 6D+2 0.00038 0.00009 0.00000 0.00023 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.06718 0.23497 0.33741 0.66149 0.61922
|
|
16 2S 0.00114 0.00396 0.00599 0.01229 0.01140
|
|
17 3S 0.00222 -0.00057 -0.00167 -0.00798 -0.00649
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.00009 0.00004 0.00007 0.00006 0.00003
|
|
20 4PZ 0.00012 0.00005 0.00004 0.00003 0.00015
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY -0.00121 0.00000 0.00006 0.00207 0.00131
|
|
23 5PZ 0.00107 -0.00094 -0.00034 0.00065 0.00114
|
|
24 6D 0 0.00009 0.00005 0.00003 -0.00001 0.00001
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00023 -0.00002 0.00001 0.00039 0.00040
|
|
27 6D+2 0.00016 0.00006 0.00010 -0.00057 -0.00058
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.06718 0.23497 -0.33741 0.66149 -0.61922
|
|
30 2S 0.00114 0.00396 -0.00599 0.01229 -0.01140
|
|
31 3S 0.00222 -0.00057 0.00167 -0.00798 0.00649
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.00009 -0.00004 0.00007 -0.00006 0.00003
|
|
34 4PZ 0.00012 0.00005 -0.00004 0.00003 -0.00015
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00121 0.00000 0.00006 -0.00207 0.00131
|
|
37 5PZ 0.00107 -0.00094 0.00034 0.00065 -0.00114
|
|
38 6D 0 0.00009 0.00005 -0.00003 -0.00001 -0.00001
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.00023 0.00002 0.00001 -0.00039 0.00040
|
|
41 6D+2 0.00016 0.00006 -0.00010 -0.00057 0.00058
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.01273 0.66380 0.61912 -0.23747 -0.33771
|
|
44 2S -0.00005 0.01192 0.01127 -0.00463 -0.00649
|
|
45 3S 0.00044 -0.00426 -0.00568 0.00383 0.00567
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY -0.00002 -0.00004 -0.00004 0.00006 0.00004
|
|
48 4PZ -0.00010 -0.00015 -0.00014 0.00006 0.00001
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00017 -0.00017 0.00139 -0.00007 -0.00041
|
|
51 5PZ 0.00027 -0.00047 -0.00023 0.00157 0.00178
|
|
52 6D 0 0.00005 0.00035 0.00029 -0.00036 -0.00040
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.00005 -0.00014 -0.00034 0.00017 0.00053
|
|
55 6D+2 -0.00006 0.00005 -0.00041 0.00010 0.00045
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.01273 0.66380 -0.61912 -0.23747 0.33771
|
|
58 2S -0.00005 0.01192 -0.01127 -0.00463 0.00649
|
|
59 3S 0.00044 -0.00426 0.00568 0.00383 -0.00567
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00002 0.00004 -0.00004 -0.00006 0.00004
|
|
62 4PZ -0.00010 -0.00015 0.00014 0.00006 -0.00001
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY -0.00017 0.00017 0.00139 0.00007 -0.00041
|
|
65 5PZ 0.00027 -0.00047 0.00023 0.00157 -0.00178
|
|
66 6D 0 0.00005 0.00035 -0.00029 -0.00036 0.00040
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00005 0.00014 -0.00034 -0.00017 0.00053
|
|
69 6D+2 -0.00006 0.00005 0.00041 0.00010 -0.00045
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.00011 -0.00010 0.00000 -0.00017 0.00000
|
|
72 2S 0.00122 0.00029 0.00000 0.00050 0.00000
|
|
73 3PX -0.00044 0.00006 0.00000 0.00014 0.00000
|
|
74 3PY 0.00000 0.00000 0.00005 0.00000 0.00009
|
|
75 3PZ 0.00018 0.00000 0.00000 -0.00001 0.00000
|
|
76 7 H 1S 0.00011 -0.00010 0.00000 -0.00017 0.00000
|
|
77 2S 0.00122 0.00029 0.00000 0.00050 0.00000
|
|
78 3PX 0.00044 -0.00006 0.00000 -0.00014 0.00000
|
|
79 3PY 0.00000 0.00000 0.00005 0.00000 0.00009
|
|
80 3PZ 0.00018 0.00000 0.00000 -0.00001 0.00000
|
|
81 8 H 1S -0.00010 -0.00001 -0.00006 -0.00058 -0.00062
|
|
82 2S 0.00018 0.00045 0.00043 0.00024 0.00033
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00006 0.00001 0.00008 0.00048 0.00051
|
|
85 3PZ -0.00014 0.00001 0.00000 0.00014 0.00008
|
|
86 9 H 1S -0.00010 -0.00001 0.00006 -0.00058 0.00062
|
|
87 2S 0.00018 0.00045 -0.00043 0.00024 -0.00033
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY -0.00006 -0.00001 0.00008 -0.00048 0.00051
|
|
90 3PZ -0.00014 0.00001 0.00000 0.00014 -0.00008
|
|
91 10 H 1S -0.00007 -0.00038 -0.00048 0.00033 0.00054
|
|
92 2S 0.00015 0.00085 0.00051 0.00012 0.00001
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00000 0.00025 0.00024 -0.00021 -0.00025
|
|
95 3PZ -0.00001 -0.00021 -0.00040 0.00017 0.00038
|
|
96 11 H 1S -0.00007 -0.00038 0.00048 0.00033 -0.00054
|
|
97 2S 0.00015 0.00085 -0.00051 0.00012 -0.00001
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.00000 -0.00025 0.00024 0.00021 -0.00025
|
|
100 3PZ -0.00001 -0.00021 0.00040 0.00017 -0.00038
|
|
6 7 8 9 10
|
|
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
|
|
Eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509
|
|
1 1 C 1S -0.09174 0.00000 -0.14164 0.07406 0.00000
|
|
2 2S 0.18461 0.00000 0.28841 -0.15390 0.00000
|
|
3 3S 0.07470 0.00000 0.14241 -0.13618 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.10841 0.00000 0.00000 -0.18226
|
|
6 4PZ -0.07185 0.00000 0.01112 -0.12243 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.04040 0.00000 0.00000 -0.06511
|
|
9 5PZ -0.00210 0.00000 0.01862 -0.04065 0.00000
|
|
10 6D 0 0.00512 0.00000 -0.00298 -0.00012 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.02115 0.00000 0.00000 0.01554
|
|
13 6D+2 -0.01139 0.00000 -0.00584 -0.01236 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.09659 -0.12389 -0.02311 -0.08488 0.05970
|
|
16 2S 0.18739 0.24151 0.04147 0.17497 -0.12056
|
|
17 3S 0.12680 0.17597 0.07758 0.14165 -0.15006
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.07483 -0.00227 -0.03512 0.09569 -0.04181
|
|
20 4PZ -0.03427 -0.06848 0.13340 -0.05252 -0.17470
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY -0.02769 -0.02600 -0.04961 0.01900 0.02430
|
|
23 5PZ -0.00179 -0.02641 0.03903 -0.01244 -0.04850
|
|
24 6D 0 0.00743 0.01318 -0.00484 -0.00095 0.00731
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.00032 0.00397 -0.02069 0.00799 0.00406
|
|
27 6D+2 -0.00896 -0.00150 -0.00926 -0.00234 0.00807
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S -0.09659 0.12389 -0.02311 -0.08488 -0.05970
|
|
30 2S 0.18739 -0.24151 0.04147 0.17497 0.12056
|
|
31 3S 0.12680 -0.17597 0.07758 0.14165 0.15006
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.07483 -0.00227 0.03512 -0.09569 -0.04181
|
|
34 4PZ -0.03427 0.06848 0.13340 -0.05252 0.17470
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.02769 -0.02600 0.04961 -0.01900 0.02430
|
|
37 5PZ -0.00179 0.02641 0.03903 -0.01244 0.04850
|
|
38 6D 0 0.00743 -0.01318 -0.00484 -0.00095 -0.00731
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00032 0.00397 0.02069 -0.00799 0.00406
|
|
41 6D+2 -0.00896 0.00150 -0.00926 -0.00234 -0.00807
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S -0.09886 -0.08682 0.09837 0.04240 -0.08522
|
|
44 2S 0.19448 0.17047 -0.19329 -0.08831 0.17122
|
|
45 3S 0.10441 0.10387 -0.14818 -0.07559 0.21310
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY -0.04238 0.09313 0.05281 0.12785 0.10573
|
|
48 4PZ 0.07296 0.08493 0.02050 0.16489 -0.06486
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.00711 0.02354 0.03396 0.05174 -0.00316
|
|
51 5PZ 0.00875 0.02670 -0.01549 0.04593 0.01363
|
|
52 6D 0 0.00454 0.01687 0.00562 0.01005 0.00751
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00277 0.01088 -0.00285 0.00519 -0.00764
|
|
55 6D+2 -0.00976 0.00584 0.01317 0.00954 0.00241
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.09886 0.08682 0.09837 0.04240 0.08522
|
|
58 2S 0.19448 -0.17047 -0.19329 -0.08831 -0.17122
|
|
59 3S 0.10441 -0.10387 -0.14818 -0.07559 -0.21310
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.04238 0.09313 -0.05281 -0.12785 0.10573
|
|
62 4PZ 0.07296 -0.08493 0.02050 0.16489 0.06486
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00711 0.02354 -0.03396 -0.05174 -0.00316
|
|
65 5PZ 0.00875 -0.02670 -0.01549 0.04593 -0.01363
|
|
66 6D 0 0.00454 -0.01687 0.00562 0.01005 -0.00751
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.00277 0.01088 0.00285 -0.00519 -0.00764
|
|
69 6D+2 -0.00976 -0.00584 0.01317 0.00954 -0.00241
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.05844 0.00000 0.14637 -0.14087 0.00000
|
|
72 2S -0.00274 0.00000 0.01199 -0.03183 0.00000
|
|
73 3PX 0.00715 0.00000 0.01649 -0.01360 0.00000
|
|
74 3PY 0.00000 0.00165 0.00000 0.00000 -0.00314
|
|
75 3PZ -0.00699 0.00000 -0.01079 0.00610 0.00000
|
|
76 7 H 1S 0.05844 0.00000 0.14637 -0.14087 0.00000
|
|
77 2S -0.00274 0.00000 0.01199 -0.03183 0.00000
|
|
78 3PX -0.00715 0.00000 -0.01649 0.01360 0.00000
|
|
79 3PY 0.00000 0.00165 0.00000 0.00000 -0.00314
|
|
80 3PZ -0.00699 0.00000 -0.01079 0.00610 0.00000
|
|
81 8 H 1S 0.04471 0.11646 0.02780 0.16512 -0.14946
|
|
82 2S 0.00446 0.02187 0.01446 0.04072 -0.04894
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY -0.00707 -0.01483 -0.00353 -0.01599 0.01338
|
|
85 3PZ -0.00273 -0.00597 0.00203 -0.00608 0.00144
|
|
86 9 H 1S 0.04471 -0.11646 0.02780 0.16512 0.14946
|
|
87 2S 0.00446 -0.02187 0.01446 0.04072 0.04894
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00707 -0.01483 0.00353 0.01599 0.01338
|
|
90 3PZ -0.00273 0.00597 0.00203 -0.00608 -0.00144
|
|
91 10 H 1S 0.04638 0.08080 -0.09634 -0.10141 0.19822
|
|
92 2S -0.00055 0.01082 -0.01904 -0.02670 0.06428
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY -0.00483 -0.00405 0.00886 0.00843 -0.00962
|
|
95 3PZ 0.00702 0.01143 -0.00931 -0.00622 0.01572
|
|
96 11 H 1S 0.04638 -0.08080 -0.09634 -0.10141 -0.19822
|
|
97 2S -0.00055 -0.01082 -0.01904 -0.02670 -0.06428
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.00483 -0.00405 -0.00886 -0.00843 -0.00962
|
|
100 3PZ 0.00702 -0.01143 -0.00931 -0.00622 -0.01572
|
|
11 12 13 14 15
|
|
(A1)--O (B1)--O (B2)--O (A1)--O (A1)--O
|
|
Eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476
|
|
1 1 C 1S -0.00486 0.00000 0.00000 -0.00722 0.02603
|
|
2 2S 0.00587 0.00000 0.00000 0.01264 -0.06292
|
|
3 3S -0.00156 0.00000 0.00000 -0.00527 -0.11448
|
|
4 4PX 0.00000 0.38774 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.02824 0.00000 0.00000
|
|
6 4PZ 0.16456 0.00000 0.00000 0.20707 0.31829
|
|
7 5PX 0.00000 0.16409 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
9 5PZ 0.06766 0.00000 0.00000 0.10964 0.17291
|
|
10 6D 0 -0.01373 0.00000 0.00000 0.01391 -0.00241
|
|
11 6D+1 0.00000 0.01184 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.01376 0.00000 0.00000
|
|
13 6D+2 0.00312 0.00000 0.00000 0.02561 0.01606
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.01598 0.00000 -0.02316 0.00924 0.01043
|
|
16 2S 0.02549 0.00000 0.05521 -0.02036 -0.02817
|
|
17 3S 0.05727 0.00000 0.06816 -0.02287 -0.02177
|
|
18 4PX 0.00000 0.13143 0.00000 0.00000 0.00000
|
|
19 4PY 0.20754 0.00000 -0.20911 -0.04500 0.15655
|
|
20 4PZ 0.05608 0.00000 -0.18541 -0.25777 -0.08532
|
|
21 5PX 0.00000 0.07011 0.00000 0.00000 0.00000
|
|
22 5PY 0.05865 0.00000 -0.08796 -0.02947 0.05687
|
|
23 5PZ 0.01294 0.00000 -0.07341 -0.11072 -0.02675
|
|
24 6D 0 0.00415 0.00000 0.00880 0.02302 0.00231
|
|
25 6D+1 0.00000 0.00470 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.00355 0.00000 0.00520 -0.00296 0.02467
|
|
27 6D+2 0.00628 0.00000 0.00635 0.01535 0.00487
|
|
28 6D-2 0.00000 -0.01518 0.00000 0.00000 0.00000
|
|
29 3 C 1S -0.01598 0.00000 0.02316 0.00924 0.01043
|
|
30 2S 0.02549 0.00000 -0.05521 -0.02036 -0.02817
|
|
31 3S 0.05727 0.00000 -0.06816 -0.02287 -0.02177
|
|
32 4PX 0.00000 0.13143 0.00000 0.00000 0.00000
|
|
33 4PY -0.20754 0.00000 -0.20911 0.04500 -0.15655
|
|
34 4PZ 0.05608 0.00000 0.18541 -0.25777 -0.08532
|
|
35 5PX 0.00000 0.07011 0.00000 0.00000 0.00000
|
|
36 5PY -0.05865 0.00000 -0.08796 0.02947 -0.05687
|
|
37 5PZ 0.01294 0.00000 0.07341 -0.11072 -0.02675
|
|
38 6D 0 0.00415 0.00000 -0.00880 0.02302 0.00231
|
|
39 6D+1 0.00000 0.00470 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00355 0.00000 0.00520 0.00296 -0.02467
|
|
41 6D+2 0.00628 0.00000 -0.00635 0.01535 0.00487
|
|
42 6D-2 0.00000 0.01518 0.00000 0.00000 0.00000
|
|
43 4 C 1S -0.01200 0.00000 -0.00793 -0.00776 -0.02275
|
|
44 2S 0.01809 0.00000 0.02414 0.01449 0.05568
|
|
45 3S 0.02870 0.00000 -0.01083 -0.00853 0.06648
|
|
46 4PX 0.00000 0.09145 0.00000 0.00000 0.00000
|
|
47 4PY 0.13706 0.00000 -0.02448 0.27503 -0.23870
|
|
48 4PZ -0.17381 0.00000 0.27156 0.15904 0.12287
|
|
49 5PX 0.00000 0.04392 0.00000 0.00000 0.00000
|
|
50 5PY 0.04215 0.00000 -0.01188 0.11432 -0.10047
|
|
51 5PZ -0.05776 0.00000 0.08128 0.05941 0.05873
|
|
52 6D 0 -0.00184 0.00000 0.00950 0.01400 -0.01958
|
|
53 6D+1 0.00000 0.00966 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00786 0.00000 0.02163 -0.00227 0.01093
|
|
55 6D+2 0.00183 0.00000 0.00754 0.01155 -0.01203
|
|
56 6D-2 0.00000 -0.00220 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.01200 0.00000 0.00793 -0.00776 -0.02275
|
|
58 2S 0.01809 0.00000 -0.02414 0.01449 0.05568
|
|
59 3S 0.02870 0.00000 0.01083 -0.00853 0.06648
|
|
60 4PX 0.00000 0.09145 0.00000 0.00000 0.00000
|
|
61 4PY -0.13706 0.00000 -0.02448 -0.27503 0.23870
|
|
62 4PZ -0.17381 0.00000 -0.27156 0.15904 0.12287
|
|
63 5PX 0.00000 0.04392 0.00000 0.00000 0.00000
|
|
64 5PY -0.04215 0.00000 -0.01188 -0.11432 0.10047
|
|
65 5PZ -0.05776 0.00000 -0.08128 0.05941 0.05873
|
|
66 6D 0 -0.00184 0.00000 -0.00950 0.01400 -0.01958
|
|
67 6D+1 0.00000 0.00966 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.00786 0.00000 0.02163 0.00227 -0.01093
|
|
69 6D+2 0.00183 0.00000 -0.00754 0.01155 -0.01203
|
|
70 6D-2 0.00000 0.00220 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.08019 -0.27190 0.00000 0.12891 0.14130
|
|
72 2S 0.02454 -0.09529 0.00000 0.05827 0.06518
|
|
73 3PX 0.00782 -0.01081 0.00000 0.00894 0.01110
|
|
74 3PY 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
75 3PZ -0.00106 0.01621 0.00000 -0.00110 0.00100
|
|
76 7 H 1S 0.08019 0.27190 0.00000 0.12891 0.14130
|
|
77 2S 0.02454 0.09529 0.00000 0.05827 0.06518
|
|
78 3PX -0.00782 -0.01081 0.00000 -0.00894 -0.01110
|
|
79 3PY 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
80 3PZ -0.00106 -0.01621 0.00000 -0.00110 0.00100
|
|
81 8 H 1S 0.18156 0.00000 -0.18847 -0.13379 0.10336
|
|
82 2S 0.05054 0.00000 -0.07256 -0.05915 0.05180
|
|
83 3PX 0.00000 0.00432 0.00000 0.00000 0.00000
|
|
84 3PY -0.01574 0.00000 0.01220 0.00793 -0.00400
|
|
85 3PZ -0.00472 0.00000 -0.00030 -0.00419 -0.00722
|
|
86 9 H 1S 0.18156 0.00000 0.18847 -0.13379 0.10336
|
|
87 2S 0.05054 0.00000 0.07256 -0.05915 0.05180
|
|
88 3PX 0.00000 0.00432 0.00000 0.00000 0.00000
|
|
89 3PY 0.01574 0.00000 0.01220 -0.00793 0.00400
|
|
90 3PZ -0.00472 0.00000 0.00030 -0.00419 -0.00722
|
|
91 10 H 1S 0.18015 0.00000 -0.19909 0.03766 -0.19105
|
|
92 2S 0.04819 0.00000 -0.08642 0.01692 -0.08776
|
|
93 3PX 0.00000 0.00342 0.00000 0.00000 0.00000
|
|
94 3PY -0.00905 0.00000 0.01130 0.00494 0.00220
|
|
95 3PZ 0.01334 0.00000 -0.00570 0.00695 -0.01079
|
|
96 11 H 1S 0.18015 0.00000 0.19909 0.03766 -0.19105
|
|
97 2S 0.04819 0.00000 0.08642 0.01692 -0.08776
|
|
98 3PX 0.00000 0.00342 0.00000 0.00000 0.00000
|
|
99 3PY 0.00905 0.00000 0.01130 -0.00494 -0.00220
|
|
100 3PZ 0.01334 0.00000 0.00570 0.00695 -0.01079
|
|
16 17 18 19 20
|
|
(B2)--O (B1)--O (A2)--O (B1)--V (A1)--V
|
|
Eigenvalues -- -0.49943 -0.41031 -0.30418 0.13061 0.19480
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.06359
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.02821
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 1.30497
|
|
4 4PX 0.00000 -0.17307 0.00000 -0.00561 0.00000
|
|
5 4PY 0.37148 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.11956
|
|
7 5PX 0.00000 -0.10569 0.00000 0.00593 0.00000
|
|
8 5PY 0.17971 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.31971
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00274
|
|
11 6D+1 0.00000 -0.02872 0.00000 -0.03903 0.00000
|
|
12 6D-1 -0.02707 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00621
|
|
14 6D-2 0.00000 0.00000 0.02696 0.00000 0.00000
|
|
15 2 C 1S -0.00393 0.00000 0.00000 0.00000 -0.03332
|
|
16 2S 0.01131 0.00000 0.00000 0.00000 0.04091
|
|
17 3S 0.04324 0.00000 0.00000 0.00000 0.54515
|
|
18 4PX 0.00000 0.17833 0.32341 0.29047 0.00000
|
|
19 4PY -0.24287 0.00000 0.00000 0.00000 0.09442
|
|
20 4PZ 0.18707 0.00000 0.00000 0.00000 0.02447
|
|
21 5PX 0.00000 0.13209 0.28288 0.51574 0.00000
|
|
22 5PY -0.12494 0.00000 0.00000 0.00000 0.36971
|
|
23 5PZ 0.07308 0.00000 0.00000 0.00000 0.10271
|
|
24 6D 0 0.01279 0.00000 0.00000 0.00000 0.00468
|
|
25 6D+1 0.00000 -0.02786 -0.01852 0.00948 0.00000
|
|
26 6D-1 -0.02479 0.00000 0.00000 0.00000 -0.00010
|
|
27 6D+2 0.00376 0.00000 0.00000 0.00000 -0.00631
|
|
28 6D-2 0.00000 -0.00525 -0.00694 0.00251 0.00000
|
|
29 3 C 1S 0.00393 0.00000 0.00000 0.00000 -0.03332
|
|
30 2S -0.01131 0.00000 0.00000 0.00000 0.04091
|
|
31 3S -0.04324 0.00000 0.00000 0.00000 0.54515
|
|
32 4PX 0.00000 0.17833 -0.32341 0.29047 0.00000
|
|
33 4PY -0.24287 0.00000 0.00000 0.00000 -0.09442
|
|
34 4PZ -0.18707 0.00000 0.00000 0.00000 0.02447
|
|
35 5PX 0.00000 0.13209 -0.28288 0.51574 0.00000
|
|
36 5PY -0.12494 0.00000 0.00000 0.00000 -0.36971
|
|
37 5PZ -0.07308 0.00000 0.00000 0.00000 0.10271
|
|
38 6D 0 -0.01279 0.00000 0.00000 0.00000 0.00468
|
|
39 6D+1 0.00000 -0.02786 0.01852 0.00948 0.00000
|
|
40 6D-1 -0.02479 0.00000 0.00000 0.00000 0.00010
|
|
41 6D+2 -0.00376 0.00000 0.00000 0.00000 -0.00631
|
|
42 6D-2 0.00000 0.00525 -0.00694 -0.00251 0.00000
|
|
43 4 C 1S -0.01211 0.00000 0.00000 0.00000 -0.03177
|
|
44 2S 0.02513 0.00000 0.00000 0.00000 0.03858
|
|
45 3S 0.01831 0.00000 0.00000 0.00000 0.61141
|
|
46 4PX 0.00000 0.29535 0.23762 -0.20696 0.00000
|
|
47 4PY -0.00639 0.00000 0.00000 0.00000 0.04524
|
|
48 4PZ -0.11691 0.00000 0.00000 0.00000 -0.06920
|
|
49 5PX 0.00000 0.20417 0.20962 -0.36754 0.00000
|
|
50 5PY 0.00056 0.00000 0.00000 0.00000 0.14199
|
|
51 5PZ -0.06650 0.00000 0.00000 0.00000 -0.21306
|
|
52 6D 0 0.00928 0.00000 0.00000 0.00000 0.00221
|
|
53 6D+1 0.00000 0.01766 0.02331 0.02529 0.00000
|
|
54 6D-1 -0.02589 0.00000 0.00000 0.00000 0.00345
|
|
55 6D+2 0.00660 0.00000 0.00000 0.00000 -0.00608
|
|
56 6D-2 0.00000 -0.01250 0.01956 0.02129 0.00000
|
|
57 5 C 1S 0.01211 0.00000 0.00000 0.00000 -0.03177
|
|
58 2S -0.02513 0.00000 0.00000 0.00000 0.03858
|
|
59 3S -0.01831 0.00000 0.00000 0.00000 0.61141
|
|
60 4PX 0.00000 0.29535 -0.23762 -0.20696 0.00000
|
|
61 4PY -0.00639 0.00000 0.00000 0.00000 -0.04524
|
|
62 4PZ 0.11691 0.00000 0.00000 0.00000 -0.06920
|
|
63 5PX 0.00000 0.20417 -0.20962 -0.36754 0.00000
|
|
64 5PY 0.00056 0.00000 0.00000 0.00000 -0.14199
|
|
65 5PZ 0.06650 0.00000 0.00000 0.00000 -0.21306
|
|
66 6D 0 -0.00928 0.00000 0.00000 0.00000 0.00221
|
|
67 6D+1 0.00000 0.01766 -0.02331 0.02529 0.00000
|
|
68 6D-1 -0.02589 0.00000 0.00000 0.00000 -0.00345
|
|
69 6D+2 -0.00660 0.00000 0.00000 0.00000 -0.00608
|
|
70 6D-2 0.00000 0.01250 0.01956 -0.02129 0.00000
|
|
71 6 H 1S 0.00000 0.16355 0.00000 0.13940 -0.01493
|
|
72 2S 0.00000 0.09947 0.00000 0.31286 -0.80418
|
|
73 3PX 0.00000 0.00354 0.00000 0.00164 -0.01005
|
|
74 3PY 0.01046 0.00000 -0.00085 0.00000 0.00000
|
|
75 3PZ 0.00000 -0.00715 0.00000 0.00445 0.00892
|
|
76 7 H 1S 0.00000 -0.16355 0.00000 -0.13940 -0.01493
|
|
77 2S 0.00000 -0.09947 0.00000 -0.31286 -0.80418
|
|
78 3PX 0.00000 0.00354 0.00000 0.00164 0.01005
|
|
79 3PY 0.01046 0.00000 0.00085 0.00000 0.00000
|
|
80 3PZ 0.00000 0.00715 0.00000 -0.00445 0.00892
|
|
81 8 H 1S -0.16461 0.00000 0.00000 0.00000 -0.00342
|
|
82 2S -0.07272 0.00000 0.00000 0.00000 -0.84050
|
|
83 3PX 0.00000 0.00653 0.01247 0.01517 0.00000
|
|
84 3PY 0.00670 0.00000 0.00000 0.00000 0.01099
|
|
85 3PZ 0.00863 0.00000 0.00000 0.00000 0.00275
|
|
86 9 H 1S 0.16461 0.00000 0.00000 0.00000 -0.00342
|
|
87 2S 0.07272 0.00000 0.00000 0.00000 -0.84050
|
|
88 3PX 0.00000 0.00653 -0.01247 0.01517 0.00000
|
|
89 3PY 0.00670 0.00000 0.00000 0.00000 -0.01099
|
|
90 3PZ -0.00863 0.00000 0.00000 0.00000 0.00275
|
|
91 10 H 1S 0.11648 0.00000 0.00000 0.00000 -0.01922
|
|
92 2S 0.05567 0.00000 0.00000 0.00000 -0.74398
|
|
93 3PX 0.00000 0.01115 0.00894 -0.01178 0.00000
|
|
94 3PY -0.00393 0.00000 0.00000 0.00000 0.00559
|
|
95 3PZ 0.00343 0.00000 0.00000 0.00000 -0.00844
|
|
96 11 H 1S -0.11648 0.00000 0.00000 0.00000 -0.01922
|
|
97 2S -0.05567 0.00000 0.00000 0.00000 -0.74398
|
|
98 3PX 0.00000 0.01115 -0.00894 -0.01178 0.00000
|
|
99 3PY -0.00393 0.00000 0.00000 0.00000 -0.00559
|
|
100 3PZ -0.00343 0.00000 0.00000 0.00000 -0.00844
|
|
21 22 23 24 25
|
|
(A1)--V (B2)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.22828 0.23352 0.24727 0.25280 0.25591
|
|
1 1 C 1S -0.06650 0.00000 0.00000 -0.05453 0.00000
|
|
2 2S 0.02965 0.00000 0.00000 0.10458 0.00000
|
|
3 3S 1.58006 0.00000 0.00000 0.24113 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.02699 0.00000 0.00000 -0.01485
|
|
6 4PZ 0.14269 0.00000 0.00000 -0.00073 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.28147 0.00000 0.00000 -0.08453
|
|
9 5PZ 0.62125 0.00000 0.00000 0.67679 0.00000
|
|
10 6D 0 0.00542 0.00000 0.00000 -0.00005 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00137 0.00000 0.00000 -0.01991
|
|
13 6D+2 0.01792 0.00000 0.00000 0.01113 0.00000
|
|
14 6D-2 0.00000 0.00000 -0.03224 0.00000 0.00000
|
|
15 2 C 1S 0.00748 0.04187 0.00000 0.05164 -0.03554
|
|
16 2S 0.00563 -0.03830 0.00000 -0.07793 0.07259
|
|
17 3S -0.12409 -1.17856 0.00000 -0.51506 -0.03849
|
|
18 4PX 0.00000 0.00000 -0.19967 0.00000 0.00000
|
|
19 4PY 0.00160 -0.13513 0.00000 -0.08743 0.03932
|
|
20 4PZ -0.02993 -0.06070 0.00000 -0.04013 0.02332
|
|
21 5PX 0.00000 0.00000 -0.56699 0.00000 0.00000
|
|
22 5PY 0.16024 -0.73596 0.00000 -1.03433 0.84059
|
|
23 5PZ -0.18266 -0.31739 0.00000 -0.27320 0.31033
|
|
24 6D 0 -0.00010 0.00768 0.00000 0.00592 -0.01067
|
|
25 6D+1 0.00000 0.00000 -0.03045 0.00000 0.00000
|
|
26 6D-1 0.00393 -0.00712 0.00000 -0.01170 -0.00813
|
|
27 6D+2 -0.00942 0.01360 0.00000 -0.00708 -0.00185
|
|
28 6D-2 0.00000 0.00000 -0.00261 0.00000 0.00000
|
|
29 3 C 1S 0.00748 -0.04187 0.00000 0.05164 0.03554
|
|
30 2S 0.00563 0.03830 0.00000 -0.07793 -0.07259
|
|
31 3S -0.12409 1.17856 0.00000 -0.51506 0.03849
|
|
32 4PX 0.00000 0.00000 0.19967 0.00000 0.00000
|
|
33 4PY -0.00160 -0.13513 0.00000 0.08743 0.03932
|
|
34 4PZ -0.02993 0.06070 0.00000 -0.04013 -0.02332
|
|
35 5PX 0.00000 0.00000 0.56699 0.00000 0.00000
|
|
36 5PY -0.16024 -0.73596 0.00000 1.03433 0.84059
|
|
37 5PZ -0.18266 0.31739 0.00000 -0.27320 -0.31033
|
|
38 6D 0 -0.00010 -0.00768 0.00000 0.00592 0.01067
|
|
39 6D+1 0.00000 0.00000 0.03045 0.00000 0.00000
|
|
40 6D-1 -0.00393 -0.00712 0.00000 0.01170 -0.00813
|
|
41 6D+2 -0.00942 -0.01360 0.00000 -0.00708 0.00185
|
|
42 6D-2 0.00000 0.00000 -0.00261 0.00000 0.00000
|
|
43 4 C 1S 0.03282 0.02053 0.00000 -0.02420 0.05640
|
|
44 2S -0.00842 -0.01840 0.00000 0.04903 -0.12441
|
|
45 3S -0.90009 -0.64014 0.00000 0.32781 -0.04858
|
|
46 4PX 0.00000 0.00000 0.30851 0.00000 0.00000
|
|
47 4PY -0.08618 -0.03575 0.00000 0.03711 -0.03438
|
|
48 4PZ 0.11358 0.08967 0.00000 -0.03915 0.08007
|
|
49 5PX 0.00000 0.00000 0.80608 0.00000 0.00000
|
|
50 5PY -0.43266 -0.09795 0.00000 0.44561 -0.79938
|
|
51 5PZ 0.45650 0.53301 0.00000 -0.46973 1.26592
|
|
52 6D 0 -0.00584 -0.00272 0.00000 -0.00312 -0.00169
|
|
53 6D+1 0.00000 0.00000 -0.00896 0.00000 0.00000
|
|
54 6D-1 0.00627 0.00908 0.00000 -0.01234 0.00772
|
|
55 6D+2 -0.00021 0.00130 0.00000 -0.00850 -0.01314
|
|
56 6D-2 0.00000 0.00000 0.01499 0.00000 0.00000
|
|
57 5 C 1S 0.03282 -0.02053 0.00000 -0.02420 -0.05640
|
|
58 2S -0.00842 0.01840 0.00000 0.04903 0.12441
|
|
59 3S -0.90009 0.64014 0.00000 0.32781 0.04858
|
|
60 4PX 0.00000 0.00000 -0.30851 0.00000 0.00000
|
|
61 4PY 0.08618 -0.03575 0.00000 -0.03711 -0.03438
|
|
62 4PZ 0.11358 -0.08967 0.00000 -0.03915 -0.08007
|
|
63 5PX 0.00000 0.00000 -0.80608 0.00000 0.00000
|
|
64 5PY 0.43266 -0.09795 0.00000 -0.44561 -0.79938
|
|
65 5PZ 0.45650 -0.53301 0.00000 -0.46973 -1.26592
|
|
66 6D 0 -0.00584 0.00272 0.00000 -0.00312 0.00169
|
|
67 6D+1 0.00000 0.00000 0.00896 0.00000 0.00000
|
|
68 6D-1 -0.00627 0.00908 0.00000 0.01234 0.00772
|
|
69 6D+2 -0.00021 -0.00130 0.00000 -0.00850 0.01314
|
|
70 6D-2 0.00000 0.00000 0.01499 0.00000 0.00000
|
|
71 6 H 1S -0.00056 0.00000 0.00000 -0.00457 0.00000
|
|
72 2S -1.00938 0.00000 0.00000 -0.67555 0.00000
|
|
73 3PX -0.01422 0.00000 0.00000 -0.00849 0.00000
|
|
74 3PY 0.00000 -0.00192 0.01385 0.00000 -0.00050
|
|
75 3PZ 0.00848 0.00000 0.00000 -0.00415 0.00000
|
|
76 7 H 1S -0.00056 0.00000 0.00000 -0.00457 0.00000
|
|
77 2S -1.00938 0.00000 0.00000 -0.67555 0.00000
|
|
78 3PX 0.01422 0.00000 0.00000 0.00849 0.00000
|
|
79 3PY 0.00000 -0.00192 -0.01385 0.00000 -0.00050
|
|
80 3PZ 0.00848 0.00000 0.00000 -0.00415 0.00000
|
|
81 8 H 1S 0.03353 -0.01468 0.00000 0.03776 -0.01770
|
|
82 2S 0.04383 1.49963 0.00000 1.58014 -1.06978
|
|
83 3PX 0.00000 0.00000 -0.01355 0.00000 0.00000
|
|
84 3PY 0.00289 -0.02393 0.00000 -0.01103 0.00765
|
|
85 3PZ 0.00016 -0.00742 0.00000 -0.00918 -0.00292
|
|
86 9 H 1S 0.03353 0.01468 0.00000 0.03776 0.01770
|
|
87 2S 0.04383 -1.49963 0.00000 1.58014 1.06978
|
|
88 3PX 0.00000 0.00000 0.01355 0.00000 0.00000
|
|
89 3PY -0.00289 -0.02393 0.00000 0.01103 0.00765
|
|
90 3PZ 0.00016 0.00742 0.00000 -0.00918 0.00292
|
|
91 10 H 1S -0.00704 -0.00886 0.00000 0.00396 0.03018
|
|
92 2S 1.20478 0.87920 0.00000 -0.89525 1.83085
|
|
93 3PX 0.00000 0.00000 0.02087 0.00000 0.00000
|
|
94 3PY -0.00916 -0.00892 0.00000 0.01055 -0.00516
|
|
95 3PZ 0.01505 0.01105 0.00000 -0.00765 0.01123
|
|
96 11 H 1S -0.00704 0.00886 0.00000 0.00396 -0.03018
|
|
97 2S 1.20478 -0.87920 0.00000 -0.89525 -1.83085
|
|
98 3PX 0.00000 0.00000 -0.02087 0.00000 0.00000
|
|
99 3PY 0.00916 -0.00892 0.00000 -0.01055 -0.00516
|
|
100 3PZ 0.01505 -0.01105 0.00000 -0.00765 -0.01123
|
|
26 27 28 29 30
|
|
(B1)--V (B2)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.26213 0.36833 0.38154 0.45644 0.46583
|
|
1 1 C 1S 0.00000 0.00000 -0.08793 0.04561 0.00000
|
|
2 2S 0.00000 0.00000 -0.01765 0.10905 0.00000
|
|
3 3S 0.00000 0.00000 2.85387 -2.33734 0.00000
|
|
4 4PX 0.30686 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.22542 0.00000 0.00000 -0.16369
|
|
6 4PZ 0.00000 0.00000 -0.15952 -0.00173 0.00000
|
|
7 5PX 1.61342 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 1.61042 0.00000 0.00000 1.02376
|
|
9 5PZ 0.00000 0.00000 -1.96788 2.04817 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00217 0.00428 0.00000
|
|
11 6D+1 0.02974 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.01905 0.00000 0.00000 0.01359
|
|
13 6D+2 0.00000 0.00000 0.01190 0.02977 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.05482 0.02709 -0.07550 0.05368
|
|
16 2S 0.00000 -0.05702 -0.02956 0.02278 0.02504
|
|
17 3S 0.00000 -1.54582 -0.78157 3.53740 -2.78045
|
|
18 4PX -0.02116 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.16628 0.09502 -0.06216 0.09430
|
|
20 4PZ 0.00000 -0.08425 -0.12855 -0.16051 -0.13743
|
|
21 5PX -0.38433 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.78978 1.21067 -1.90573 1.68419
|
|
23 5PZ 0.00000 -0.28031 -1.27222 -1.17872 1.24916
|
|
24 6D 0 0.00000 0.00894 -0.01651 0.03646 -0.03409
|
|
25 6D+1 -0.00415 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.01979 0.00071 -0.00522 0.01901
|
|
27 6D+2 0.00000 0.01867 0.01864 -0.04637 0.02684
|
|
28 6D-2 -0.00761 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.00000 -0.05482 0.02709 -0.07550 -0.05368
|
|
30 2S 0.00000 0.05702 -0.02956 0.02278 -0.02504
|
|
31 3S 0.00000 1.54582 -0.78157 3.53740 2.78045
|
|
32 4PX -0.02116 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.00000 0.16628 -0.09502 0.06216 0.09430
|
|
34 4PZ 0.00000 0.08425 -0.12855 -0.16051 0.13743
|
|
35 5PX -0.38433 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.78978 -1.21067 1.90573 1.68419
|
|
37 5PZ 0.00000 0.28031 -1.27222 -1.17872 -1.24916
|
|
38 6D 0 0.00000 -0.00894 -0.01651 0.03646 0.03409
|
|
39 6D+1 -0.00415 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 -0.01979 -0.00071 0.00522 0.01901
|
|
41 6D+2 0.00000 -0.01867 0.01864 -0.04637 -0.02684
|
|
42 6D-2 0.00761 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.00000 0.02992 0.02420 0.04677 -0.09510
|
|
44 2S 0.00000 -0.04423 -0.04271 0.00095 -0.00912
|
|
45 3S 0.00000 -0.50150 -0.74588 -2.34584 4.59409
|
|
46 4PX 0.02735 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 0.18043 -0.05071 0.11071 -0.06064
|
|
48 4PZ 0.00000 0.02937 -0.11682 -0.00220 0.09772
|
|
49 5PX 0.08852 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 0.92533 -0.42460 -0.47151 -2.19794
|
|
51 5PZ 0.00000 0.53341 -0.32666 -1.86807 2.15359
|
|
52 6D 0 0.00000 -0.01635 -0.01566 -0.01079 0.02856
|
|
53 6D+1 0.00448 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.01618 0.02208 0.00771 0.02042
|
|
55 6D+2 0.00000 -0.01283 0.00642 0.02407 -0.05536
|
|
56 6D-2 -0.00736 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.00000 -0.02992 0.02420 0.04677 0.09510
|
|
58 2S 0.00000 0.04423 -0.04271 0.00095 0.00912
|
|
59 3S 0.00000 0.50150 -0.74588 -2.34584 -4.59409
|
|
60 4PX 0.02735 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.18043 0.05071 -0.11071 -0.06064
|
|
62 4PZ 0.00000 -0.02937 -0.11682 -0.00220 -0.09772
|
|
63 5PX 0.08852 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.92533 0.42460 0.47151 -2.19794
|
|
65 5PZ 0.00000 -0.53341 -0.32666 -1.86807 -2.15359
|
|
66 6D 0 0.00000 0.01635 -0.01566 -0.01079 -0.02856
|
|
67 6D+1 0.00448 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.01618 -0.02208 -0.00771 0.02042
|
|
69 6D+2 0.00000 0.01283 0.00642 0.02407 0.05536
|
|
70 6D-2 0.00736 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S -0.00064 0.00000 0.12606 -0.03126 0.00000
|
|
72 2S 1.85475 0.00000 0.48563 -0.35086 0.00000
|
|
73 3PX 0.01684 0.00000 -0.00328 -0.00489 0.00000
|
|
74 3PY 0.00000 0.01058 0.00000 0.00000 0.00596
|
|
75 3PZ -0.02324 0.00000 -0.00227 -0.00654 0.00000
|
|
76 7 H 1S 0.00064 0.00000 0.12606 -0.03126 0.00000
|
|
77 2S -1.85475 0.00000 0.48563 -0.35086 0.00000
|
|
78 3PX 0.01684 0.00000 0.00328 0.00489 0.00000
|
|
79 3PY 0.00000 0.01058 0.00000 0.00000 0.00596
|
|
80 3PZ 0.02324 0.00000 -0.00227 -0.00654 0.00000
|
|
81 8 H 1S 0.00000 -0.09543 0.04629 0.00179 0.03996
|
|
82 2S 0.00000 -0.42228 -0.33059 0.90537 -0.83749
|
|
83 3PX -0.00521 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00000 -0.00817 0.00419 0.01182 -0.01068
|
|
85 3PZ 0.00000 -0.01001 -0.01913 0.00851 0.02022
|
|
86 9 H 1S 0.00000 0.09543 0.04629 0.00179 -0.03996
|
|
87 2S 0.00000 0.42228 -0.33059 0.90537 0.83749
|
|
88 3PX -0.00521 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 -0.00817 -0.00419 -0.01182 -0.01068
|
|
90 3PZ 0.00000 0.01001 -0.01913 0.00851 -0.02022
|
|
91 10 H 1S 0.00000 -0.05449 -0.08861 -0.06594 -0.01206
|
|
92 2S 0.00000 -0.10763 -0.05916 -0.54481 1.25025
|
|
93 3PX -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00000 0.00842 -0.00653 -0.02958 -0.00303
|
|
95 3PZ 0.00000 0.01180 0.00947 -0.00431 -0.01825
|
|
96 11 H 1S 0.00000 0.05449 -0.08861 -0.06594 0.01206
|
|
97 2S 0.00000 0.10763 -0.05916 -0.54481 -1.25025
|
|
98 3PX -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.00000 0.00842 0.00653 0.02958 -0.00303
|
|
100 3PZ 0.00000 -0.01180 0.00947 -0.00431 0.01825
|
|
31 32 33 34 35
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 0.59286 0.61555 0.65915 0.69220 0.70685
|
|
1 1 C 1S 0.00684 0.00000 0.01282 0.00000 0.00000
|
|
2 2S 0.01230 0.00000 0.19334 0.00000 0.00000
|
|
3 3S -0.15772 0.00000 -0.41598 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 -0.06847 0.00000
|
|
5 4PY 0.00000 -0.33523 0.00000 0.00000 -0.22428
|
|
6 4PZ -0.09950 0.00000 -0.43942 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 -0.18620 0.00000
|
|
8 5PY 0.00000 -2.39537 0.00000 0.00000 0.47549
|
|
9 5PZ 0.05485 0.00000 2.03544 0.00000 0.00000
|
|
10 6D 0 0.08596 0.00000 0.04747 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.09344 0.00000
|
|
12 6D-1 0.00000 0.00138 0.00000 0.00000 -0.04467
|
|
13 6D+2 0.08316 0.00000 -0.05097 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.01727 0.00173 -0.01676 0.00000 -0.02075
|
|
16 2S 0.06632 0.02429 0.09117 0.00000 -0.22674
|
|
17 3S 0.20837 -1.55441 1.10751 0.00000 -0.45760
|
|
18 4PX 0.00000 0.00000 0.00000 0.36372 0.00000
|
|
19 4PY -0.00589 -0.04448 -0.06874 0.00000 0.08379
|
|
20 4PZ -0.11522 0.15852 0.21894 0.00000 0.27331
|
|
21 5PX 0.00000 0.00000 0.00000 -0.11520 0.00000
|
|
22 5PY -0.13591 -0.50002 -0.59852 0.00000 0.19367
|
|
23 5PZ -0.02936 3.29442 -0.90212 0.00000 -0.29142
|
|
24 6D 0 -0.05996 -0.02482 -0.04863 0.00000 -0.03439
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.08242 0.00000
|
|
26 6D-1 0.06641 -0.01720 -0.02718 0.00000 0.01042
|
|
27 6D+2 -0.14717 0.02893 -0.11881 0.00000 0.09337
|
|
28 6D-2 0.00000 0.00000 0.00000 0.01453 0.00000
|
|
29 3 C 1S 0.01727 -0.00173 -0.01676 0.00000 0.02075
|
|
30 2S 0.06632 -0.02429 0.09117 0.00000 0.22674
|
|
31 3S 0.20837 1.55441 1.10751 0.00000 0.45760
|
|
32 4PX 0.00000 0.00000 0.00000 0.36372 0.00000
|
|
33 4PY 0.00589 -0.04448 0.06874 0.00000 0.08379
|
|
34 4PZ -0.11522 -0.15852 0.21894 0.00000 -0.27331
|
|
35 5PX 0.00000 0.00000 0.00000 -0.11520 0.00000
|
|
36 5PY 0.13591 -0.50002 0.59852 0.00000 0.19367
|
|
37 5PZ -0.02936 -3.29442 -0.90212 0.00000 0.29142
|
|
38 6D 0 -0.05996 0.02482 -0.04863 0.00000 0.03439
|
|
39 6D+1 0.00000 0.00000 0.00000 -0.08242 0.00000
|
|
40 6D-1 -0.06641 -0.01720 0.02718 0.00000 0.01042
|
|
41 6D+2 -0.14717 -0.02893 -0.11881 0.00000 -0.09337
|
|
42 6D-2 0.00000 0.00000 0.00000 -0.01453 0.00000
|
|
43 4 C 1S 0.02189 0.00000 0.00341 0.00000 -0.06984
|
|
44 2S 0.16577 -0.05717 0.01414 0.00000 -0.04176
|
|
45 3S -0.28425 1.17619 -0.76295 0.00000 0.75862
|
|
46 4PX 0.00000 0.00000 0.00000 0.50595 0.00000
|
|
47 4PY -0.04956 0.18915 -0.19007 0.00000 -0.26422
|
|
48 4PZ 0.08902 0.09031 -0.16064 0.00000 -0.30270
|
|
49 5PX 0.00000 0.00000 0.00000 -0.46068 0.00000
|
|
50 5PY -0.00917 2.59673 0.11035 0.00000 -0.32446
|
|
51 5PZ -0.16773 2.39737 -0.08528 0.00000 0.90965
|
|
52 6D 0 0.07645 0.02802 -0.00806 0.00000 -0.03551
|
|
53 6D+1 0.00000 0.00000 0.00000 0.06269 0.00000
|
|
54 6D-1 -0.12299 0.00868 -0.00228 0.00000 0.02945
|
|
55 6D+2 -0.06548 -0.01027 -0.04573 0.00000 0.11877
|
|
56 6D-2 0.00000 0.00000 0.00000 -0.02486 0.00000
|
|
57 5 C 1S 0.02189 0.00000 0.00341 0.00000 0.06984
|
|
58 2S 0.16577 0.05717 0.01414 0.00000 0.04176
|
|
59 3S -0.28425 -1.17619 -0.76295 0.00000 -0.75862
|
|
60 4PX 0.00000 0.00000 0.00000 0.50595 0.00000
|
|
61 4PY 0.04956 0.18915 0.19007 0.00000 -0.26422
|
|
62 4PZ 0.08902 -0.09031 -0.16064 0.00000 0.30270
|
|
63 5PX 0.00000 0.00000 0.00000 -0.46068 0.00000
|
|
64 5PY 0.00917 2.59673 -0.11035 0.00000 -0.32446
|
|
65 5PZ -0.16773 -2.39737 -0.08528 0.00000 -0.90965
|
|
66 6D 0 0.07645 -0.02802 -0.00806 0.00000 0.03551
|
|
67 6D+1 0.00000 0.00000 0.00000 0.06269 0.00000
|
|
68 6D-1 0.12299 0.00868 0.00228 0.00000 0.02945
|
|
69 6D+2 -0.06548 0.01027 -0.04573 0.00000 -0.11877
|
|
70 6D-2 0.00000 0.00000 0.00000 0.02486 0.00000
|
|
71 6 H 1S 0.16366 0.00000 -0.29862 -0.31633 0.00000
|
|
72 2S -0.02974 0.00000 -0.23420 0.12540 0.00000
|
|
73 3PX -0.03247 0.00000 0.01457 0.01724 0.00000
|
|
74 3PY 0.00000 -0.00487 0.00000 0.00000 -0.01720
|
|
75 3PZ 0.02809 0.00000 0.05613 -0.06436 0.00000
|
|
76 7 H 1S 0.16366 0.00000 -0.29862 0.31633 0.00000
|
|
77 2S -0.02974 0.00000 -0.23420 -0.12540 0.00000
|
|
78 3PX 0.03247 0.00000 -0.01457 0.01724 0.00000
|
|
79 3PY 0.00000 -0.00487 0.00000 0.00000 -0.01720
|
|
80 3PZ 0.02809 0.00000 0.05613 0.06436 0.00000
|
|
81 8 H 1S 0.42403 -0.09309 0.01015 0.00000 -0.25463
|
|
82 2S -0.31112 -0.09486 0.15960 0.00000 0.04318
|
|
83 3PX 0.00000 0.00000 0.00000 0.02668 0.00000
|
|
84 3PY 0.08472 -0.02683 0.02434 0.00000 -0.05570
|
|
85 3PZ 0.02578 0.01296 -0.00393 0.00000 -0.01485
|
|
86 9 H 1S 0.42403 0.09309 0.01015 0.00000 0.25463
|
|
87 2S -0.31112 0.09486 0.15960 0.00000 -0.04318
|
|
88 3PX 0.00000 0.00000 0.00000 0.02668 0.00000
|
|
89 3PY -0.08472 -0.02683 -0.02434 0.00000 -0.05570
|
|
90 3PZ 0.02578 -0.01296 -0.00393 0.00000 0.01485
|
|
91 10 H 1S 0.43107 0.02056 -0.00347 0.00000 -0.36823
|
|
92 2S -0.33288 0.07896 0.00452 0.00000 0.60773
|
|
93 3PX 0.00000 0.00000 0.00000 0.01379 0.00000
|
|
94 3PY 0.04097 0.01386 0.01772 0.00000 -0.07134
|
|
95 3PZ -0.07535 -0.00108 0.01461 0.00000 0.05953
|
|
96 11 H 1S 0.43107 -0.02056 -0.00347 0.00000 0.36823
|
|
97 2S -0.33288 -0.07896 0.00452 0.00000 -0.60773
|
|
98 3PX 0.00000 0.00000 0.00000 0.01379 0.00000
|
|
99 3PY -0.04097 0.01386 -0.01772 0.00000 -0.07134
|
|
100 3PZ -0.07535 0.00108 0.01461 0.00000 -0.05953
|
|
36 37 38 39 40
|
|
(A2)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.73227 0.74758 0.74792 0.75986 0.79020
|
|
1 1 C 1S 0.00000 0.00000 -0.03958 0.00000 -0.03385
|
|
2 2S 0.00000 0.00000 0.38193 0.00000 0.20919
|
|
3 3S 0.00000 0.00000 -0.01799 0.00000 -0.08204
|
|
4 4PX 0.00000 0.00000 0.00000 -0.00127 0.00000
|
|
5 4PY 0.00000 0.55510 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 -0.46877 0.00000 -0.13193
|
|
7 5PX 0.00000 0.00000 0.00000 0.85859 0.00000
|
|
8 5PY 0.00000 -1.05068 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.13587 0.00000 -0.53736
|
|
10 6D 0 0.00000 0.00000 0.00593 0.00000 -0.02983
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.27147 0.00000
|
|
12 6D-1 0.00000 0.01287 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.06004 0.00000 -0.03587
|
|
14 6D-2 -0.06644 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.07467 0.07392 0.00000 -0.00957
|
|
16 2S 0.00000 -0.04875 -0.04839 0.00000 0.27581
|
|
17 3S 0.00000 -1.29416 -0.92958 0.00000 -0.51719
|
|
18 4PX -0.57122 0.00000 0.00000 0.05539 0.00000
|
|
19 4PY 0.00000 -0.16139 0.00190 0.00000 0.01627
|
|
20 4PZ 0.00000 0.18775 -0.13699 0.00000 -0.33007
|
|
21 5PX 0.61853 0.00000 0.00000 -0.48508 0.00000
|
|
22 5PY 0.00000 0.77823 0.70534 0.00000 0.31302
|
|
23 5PZ 0.00000 1.15598 0.93084 0.00000 0.59037
|
|
24 6D 0 0.00000 0.04434 0.02752 0.00000 0.02578
|
|
25 6D+1 0.05627 0.00000 0.00000 0.00284 0.00000
|
|
26 6D-1 0.00000 -0.00883 -0.04931 0.00000 -0.07064
|
|
27 6D+2 0.00000 -0.12562 -0.14432 0.00000 -0.01607
|
|
28 6D-2 0.06342 0.00000 0.00000 -0.13747 0.00000
|
|
29 3 C 1S 0.00000 -0.07467 0.07392 0.00000 -0.00957
|
|
30 2S 0.00000 0.04875 -0.04839 0.00000 0.27581
|
|
31 3S 0.00000 1.29416 -0.92958 0.00000 -0.51719
|
|
32 4PX 0.57122 0.00000 0.00000 0.05539 0.00000
|
|
33 4PY 0.00000 -0.16139 -0.00190 0.00000 -0.01627
|
|
34 4PZ 0.00000 -0.18775 -0.13699 0.00000 -0.33007
|
|
35 5PX -0.61853 0.00000 0.00000 -0.48508 0.00000
|
|
36 5PY 0.00000 0.77823 -0.70534 0.00000 -0.31302
|
|
37 5PZ 0.00000 -1.15598 0.93084 0.00000 0.59037
|
|
38 6D 0 0.00000 -0.04434 0.02752 0.00000 0.02578
|
|
39 6D+1 -0.05627 0.00000 0.00000 0.00284 0.00000
|
|
40 6D-1 0.00000 -0.00883 0.04931 0.00000 0.07064
|
|
41 6D+2 0.00000 0.12562 -0.14432 0.00000 -0.01607
|
|
42 6D-2 0.06342 0.00000 0.00000 0.13747 0.00000
|
|
43 4 C 1S 0.00000 -0.06860 -0.05165 0.00000 0.02650
|
|
44 2S 0.00000 0.22670 0.10870 0.00000 0.46033
|
|
45 3S 0.00000 1.36762 0.87322 0.00000 0.09656
|
|
46 4PX -0.34935 0.00000 0.00000 0.26401 0.00000
|
|
47 4PY 0.00000 -0.01580 0.31016 0.00000 -0.28675
|
|
48 4PZ 0.00000 0.03775 0.11940 0.00000 0.09355
|
|
49 5PX 0.45631 0.00000 0.00000 -0.16363 0.00000
|
|
50 5PY 0.00000 0.25670 -0.27247 0.00000 0.39827
|
|
51 5PZ 0.00000 1.60250 0.72792 0.00000 -0.10085
|
|
52 6D 0 0.00000 -0.02652 -0.04199 0.00000 0.08833
|
|
53 6D+1 -0.09186 0.00000 0.00000 0.05649 0.00000
|
|
54 6D-1 0.00000 -0.00147 0.07349 0.00000 0.07414
|
|
55 6D+2 0.00000 0.06836 0.02957 0.00000 -0.15677
|
|
56 6D-2 -0.02862 0.00000 0.00000 -0.11207 0.00000
|
|
57 5 C 1S 0.00000 0.06860 -0.05165 0.00000 0.02650
|
|
58 2S 0.00000 -0.22670 0.10870 0.00000 0.46033
|
|
59 3S 0.00000 -1.36762 0.87322 0.00000 0.09656
|
|
60 4PX 0.34935 0.00000 0.00000 0.26401 0.00000
|
|
61 4PY 0.00000 -0.01580 -0.31016 0.00000 0.28675
|
|
62 4PZ 0.00000 -0.03775 0.11940 0.00000 0.09355
|
|
63 5PX -0.45631 0.00000 0.00000 -0.16363 0.00000
|
|
64 5PY 0.00000 0.25670 0.27247 0.00000 -0.39827
|
|
65 5PZ 0.00000 -1.60250 0.72792 0.00000 -0.10085
|
|
66 6D 0 0.00000 0.02652 -0.04199 0.00000 0.08833
|
|
67 6D+1 0.09186 0.00000 0.00000 0.05649 0.00000
|
|
68 6D-1 0.00000 -0.00147 -0.07349 0.00000 -0.07414
|
|
69 6D+2 0.00000 -0.06836 0.02957 0.00000 -0.15677
|
|
70 6D-2 -0.02862 0.00000 0.00000 0.11207 0.00000
|
|
71 6 H 1S 0.00000 0.00000 -0.10512 0.61595 -0.07882
|
|
72 2S 0.00000 0.00000 0.04334 -0.43514 0.22801
|
|
73 3PX 0.00000 0.00000 -0.02570 -0.04723 -0.00258
|
|
74 3PY -0.04242 0.00897 0.00000 0.00000 0.00000
|
|
75 3PZ 0.00000 0.00000 -0.00542 0.07830 -0.04793
|
|
76 7 H 1S 0.00000 0.00000 -0.10512 -0.61595 -0.07882
|
|
77 2S 0.00000 0.00000 0.04334 0.43514 0.22801
|
|
78 3PX 0.00000 0.00000 0.02570 -0.04723 0.00258
|
|
79 3PY 0.04242 0.00897 0.00000 0.00000 0.00000
|
|
80 3PZ 0.00000 0.00000 -0.00542 -0.07830 -0.04793
|
|
81 8 H 1S 0.00000 0.37742 0.24442 0.00000 -0.29515
|
|
82 2S 0.00000 -0.72648 -0.66022 0.00000 0.03007
|
|
83 3PX -0.00243 0.00000 0.00000 -0.03926 0.00000
|
|
84 3PY 0.00000 0.09941 0.07363 0.00000 -0.02620
|
|
85 3PZ 0.00000 0.02347 0.04617 0.00000 -0.03618
|
|
86 9 H 1S 0.00000 -0.37742 0.24442 0.00000 -0.29515
|
|
87 2S 0.00000 0.72648 -0.66022 0.00000 0.03007
|
|
88 3PX 0.00243 0.00000 0.00000 -0.03926 0.00000
|
|
89 3PY 0.00000 0.09941 -0.07363 0.00000 0.02620
|
|
90 3PZ 0.00000 -0.02347 0.04617 0.00000 -0.03618
|
|
91 10 H 1S 0.00000 -0.23383 -0.32283 0.00000 0.02843
|
|
92 2S 0.00000 0.68716 0.66914 0.00000 -0.05079
|
|
93 3PX 0.00854 0.00000 0.00000 -0.00549 0.00000
|
|
94 3PY 0.00000 -0.02010 -0.04112 0.00000 0.01141
|
|
95 3PZ 0.00000 0.06367 0.07634 0.00000 -0.04767
|
|
96 11 H 1S 0.00000 0.23383 -0.32283 0.00000 0.02843
|
|
97 2S 0.00000 -0.68716 0.66914 0.00000 -0.05079
|
|
98 3PX -0.00854 0.00000 0.00000 -0.00549 0.00000
|
|
99 3PY 0.00000 -0.02010 0.04112 0.00000 -0.01141
|
|
100 3PZ 0.00000 -0.06367 0.07634 0.00000 -0.04767
|
|
41 42 43 44 45
|
|
(B1)--V (B2)--V (A2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 0.82039 0.83773 0.85141 0.88022 0.89201
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.03639 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.26591 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -1.41017 0.00000
|
|
4 4PX 0.13944 0.00000 0.00000 0.00000 -0.91539
|
|
5 4PY 0.00000 -0.37184 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.36592 0.00000
|
|
7 5PX -0.65979 0.00000 0.00000 0.00000 2.48250
|
|
8 5PY 0.00000 1.72597 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 1.95301 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 -0.02007 0.00000
|
|
11 6D+1 0.08381 0.00000 0.00000 0.00000 0.23521
|
|
12 6D-1 0.00000 -0.17662 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.30973 0.00000
|
|
14 6D-2 0.00000 0.00000 0.03639 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.02100 0.00000 -0.02649 0.00000
|
|
16 2S 0.00000 0.01831 0.00000 -0.06819 0.00000
|
|
17 3S 0.00000 -0.72203 0.00000 0.29199 0.00000
|
|
18 4PX -0.62410 0.00000 0.42320 0.00000 -0.10051
|
|
19 4PY 0.00000 -0.37489 0.00000 0.27731 0.00000
|
|
20 4PZ 0.00000 0.02612 0.00000 -0.20758 0.00000
|
|
21 5PX 1.08598 0.00000 -0.81495 0.00000 -0.30081
|
|
22 5PY 0.00000 1.32268 0.00000 -1.28915 0.00000
|
|
23 5PZ 0.00000 -0.44109 0.00000 0.94050 0.00000
|
|
24 6D 0 0.00000 -0.12733 0.00000 -0.12844 0.00000
|
|
25 6D+1 -0.04061 0.00000 0.06149 0.00000 -0.05206
|
|
26 6D-1 0.00000 0.16389 0.00000 -0.12865 0.00000
|
|
27 6D+2 0.00000 -0.03122 0.00000 0.03566 0.00000
|
|
28 6D-2 -0.00088 0.00000 0.03274 0.00000 0.01174
|
|
29 3 C 1S 0.00000 -0.02100 0.00000 -0.02649 0.00000
|
|
30 2S 0.00000 -0.01831 0.00000 -0.06819 0.00000
|
|
31 3S 0.00000 0.72203 0.00000 0.29199 0.00000
|
|
32 4PX -0.62410 0.00000 -0.42320 0.00000 -0.10051
|
|
33 4PY 0.00000 -0.37489 0.00000 -0.27731 0.00000
|
|
34 4PZ 0.00000 -0.02612 0.00000 -0.20758 0.00000
|
|
35 5PX 1.08598 0.00000 0.81495 0.00000 -0.30081
|
|
36 5PY 0.00000 1.32268 0.00000 1.28915 0.00000
|
|
37 5PZ 0.00000 0.44109 0.00000 0.94050 0.00000
|
|
38 6D 0 0.00000 0.12733 0.00000 -0.12844 0.00000
|
|
39 6D+1 -0.04061 0.00000 -0.06149 0.00000 -0.05206
|
|
40 6D-1 0.00000 0.16389 0.00000 0.12865 0.00000
|
|
41 6D+2 0.00000 0.03122 0.00000 0.03566 0.00000
|
|
42 6D-2 0.00088 0.00000 0.03274 0.00000 -0.01174
|
|
43 4 C 1S 0.00000 0.02070 0.00000 0.00467 0.00000
|
|
44 2S 0.00000 0.00970 0.00000 -0.05806 0.00000
|
|
45 3S 0.00000 -0.87823 0.00000 0.30392 0.00000
|
|
46 4PX 0.38998 0.00000 -0.64726 0.00000 -0.03478
|
|
47 4PY 0.00000 -0.34336 0.00000 -0.02102 0.00000
|
|
48 4PZ 0.00000 0.10575 0.00000 -0.31799 0.00000
|
|
49 5PX -0.63443 0.00000 1.27957 0.00000 0.00196
|
|
50 5PY 0.00000 1.38688 0.00000 0.22528 0.00000
|
|
51 5PZ 0.00000 -0.42923 0.00000 0.81763 0.00000
|
|
52 6D 0 0.00000 0.13109 0.00000 0.02156 0.00000
|
|
53 6D+1 -0.05606 0.00000 0.04901 0.00000 0.05118
|
|
54 6D-1 0.00000 -0.06575 0.00000 0.15714 0.00000
|
|
55 6D+2 0.00000 0.10177 0.00000 0.01153 0.00000
|
|
56 6D-2 -0.07517 0.00000 -0.02784 0.00000 -0.06808
|
|
57 5 C 1S 0.00000 -0.02070 0.00000 0.00467 0.00000
|
|
58 2S 0.00000 -0.00970 0.00000 -0.05806 0.00000
|
|
59 3S 0.00000 0.87823 0.00000 0.30392 0.00000
|
|
60 4PX 0.38998 0.00000 0.64726 0.00000 -0.03478
|
|
61 4PY 0.00000 -0.34336 0.00000 0.02102 0.00000
|
|
62 4PZ 0.00000 -0.10575 0.00000 -0.31799 0.00000
|
|
63 5PX -0.63443 0.00000 -1.27957 0.00000 0.00196
|
|
64 5PY 0.00000 1.38688 0.00000 -0.22528 0.00000
|
|
65 5PZ 0.00000 0.42923 0.00000 0.81763 0.00000
|
|
66 6D 0 0.00000 -0.13109 0.00000 0.02156 0.00000
|
|
67 6D+1 -0.05606 0.00000 -0.04901 0.00000 0.05118
|
|
68 6D-1 0.00000 -0.06575 0.00000 -0.15714 0.00000
|
|
69 6D+2 0.00000 -0.10177 0.00000 0.01153 0.00000
|
|
70 6D-2 0.07517 0.00000 -0.02784 0.00000 0.06808
|
|
71 6 H 1S -0.05144 0.00000 0.00000 0.25691 0.01294
|
|
72 2S 0.09655 0.00000 0.00000 -1.03609 1.50580
|
|
73 3PX 0.01303 0.00000 0.00000 -0.13520 0.16831
|
|
74 3PY 0.00000 -0.02009 0.05565 0.00000 0.00000
|
|
75 3PZ 0.03986 0.00000 0.00000 0.04358 -0.14588
|
|
76 7 H 1S 0.05144 0.00000 0.00000 0.25691 -0.01294
|
|
77 2S -0.09655 0.00000 0.00000 -1.03609 -1.50580
|
|
78 3PX 0.01303 0.00000 0.00000 0.13520 0.16831
|
|
79 3PY 0.00000 -0.02009 -0.05565 0.00000 0.00000
|
|
80 3PZ -0.03986 0.00000 0.00000 0.04358 0.14588
|
|
81 8 H 1S 0.00000 0.13288 0.00000 -0.03647 0.00000
|
|
82 2S 0.00000 -1.03354 0.00000 0.55589 0.00000
|
|
83 3PX -0.00217 0.00000 0.00802 0.00000 -0.03361
|
|
84 3PY 0.00000 0.10634 0.00000 -0.06812 0.00000
|
|
85 3PZ 0.00000 0.03235 0.00000 -0.01521 0.00000
|
|
86 9 H 1S 0.00000 -0.13288 0.00000 -0.03647 0.00000
|
|
87 2S 0.00000 1.03354 0.00000 0.55589 0.00000
|
|
88 3PX -0.00217 0.00000 -0.00802 0.00000 -0.03361
|
|
89 3PY 0.00000 0.10634 0.00000 0.06812 0.00000
|
|
90 3PZ 0.00000 -0.03235 0.00000 -0.01521 0.00000
|
|
91 10 H 1S 0.00000 0.11892 0.00000 0.03960 0.00000
|
|
92 2S 0.00000 -0.87754 0.00000 0.54884 0.00000
|
|
93 3PX -0.00146 0.00000 -0.00042 0.00000 -0.03676
|
|
94 3PY 0.00000 0.05814 0.00000 -0.04146 0.00000
|
|
95 3PZ 0.00000 -0.06413 0.00000 0.04815 0.00000
|
|
96 11 H 1S 0.00000 -0.11892 0.00000 0.03960 0.00000
|
|
97 2S 0.00000 0.87754 0.00000 0.54884 0.00000
|
|
98 3PX -0.00146 0.00000 0.00042 0.00000 -0.03676
|
|
99 3PY 0.00000 0.05814 0.00000 0.04146 0.00000
|
|
100 3PZ 0.00000 0.06413 0.00000 0.04815 0.00000
|
|
46 47 48 49 50
|
|
(A1)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.91509 0.94046 0.96458 0.98876 1.02508
|
|
1 1 C 1S 0.06544 0.01594 0.00000 -0.00898 0.00000
|
|
2 2S -0.64706 -0.20483 0.00000 -0.27159 0.00000
|
|
3 3S 1.99866 1.81147 0.00000 0.40397 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.23967 0.00000 0.40601
|
|
6 4PZ -0.21943 0.27448 0.00000 -0.24011 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 -1.59294 0.00000 -3.09103
|
|
9 5PZ -0.30566 -1.23315 0.00000 0.48860 0.00000
|
|
10 6D 0 -0.02333 0.13404 0.00000 0.06144 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.20135 0.00000 0.18037
|
|
13 6D+2 0.03346 -0.05861 0.00000 0.11383 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00711 -0.01241 0.00319 -0.00437 -0.02131
|
|
16 2S 0.32909 0.00188 -0.09235 -0.54839 -0.54451
|
|
17 3S -0.47153 -1.29010 1.50685 1.03567 0.74288
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.29363 -0.51602 0.39883 -0.15403 -0.08756
|
|
20 4PZ 0.26595 -0.17364 -0.00642 -0.20923 -0.47140
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.60923 2.17578 -2.23739 0.52382 0.19395
|
|
23 5PZ -0.36513 0.72620 0.53497 0.84475 3.09653
|
|
24 6D 0 0.06805 -0.13720 0.06959 -0.12114 -0.16231
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.08548 0.02970 0.01293 0.01436 -0.17027
|
|
27 6D+2 0.01039 0.01019 -0.02672 -0.07768 -0.00023
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S -0.00711 -0.01241 -0.00319 -0.00437 0.02131
|
|
30 2S 0.32909 0.00188 0.09235 -0.54839 0.54451
|
|
31 3S -0.47153 -1.29010 -1.50685 1.03567 -0.74288
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.29363 0.51602 0.39883 0.15403 -0.08756
|
|
34 4PZ 0.26595 -0.17364 0.00642 -0.20923 0.47140
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -0.60923 -2.17578 -2.23739 -0.52382 0.19395
|
|
37 5PZ -0.36513 0.72620 -0.53497 0.84475 -3.09653
|
|
38 6D 0 0.06805 -0.13720 -0.06959 -0.12114 0.16231
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.08548 -0.02970 0.01293 -0.01436 -0.17027
|
|
41 6D+2 0.01039 0.01019 0.02672 -0.07768 0.00023
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S -0.01100 0.00267 -0.00954 0.00040 0.01356
|
|
44 2S 0.22017 0.08724 -0.00207 -0.69443 -0.21313
|
|
45 3S -0.11850 0.56064 -2.03212 2.05557 1.58739
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00892 0.08072 -0.46018 -0.20316 -0.18869
|
|
48 4PZ 0.12658 -0.38352 0.38154 0.21275 -0.25648
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.01114 -0.56475 2.86335 0.70265 1.28883
|
|
51 5PZ -0.29871 1.46565 -1.84052 -0.45206 1.85039
|
|
52 6D 0 -0.00879 0.14293 0.01919 0.07206 0.12908
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.02256 0.12433 -0.00851 -0.09322 0.04370
|
|
55 6D+2 -0.02551 -0.00172 0.14546 0.00680 0.02798
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.01100 0.00267 0.00954 0.00040 -0.01356
|
|
58 2S 0.22017 0.08724 0.00207 -0.69443 0.21313
|
|
59 3S -0.11850 0.56064 2.03212 2.05557 -1.58739
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY -0.00892 -0.08072 -0.46018 0.20316 -0.18869
|
|
62 4PZ 0.12658 -0.38352 -0.38154 0.21275 0.25648
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY -0.01114 0.56475 2.86335 -0.70265 1.28883
|
|
65 5PZ -0.29871 1.46565 1.84052 -0.45206 -1.85039
|
|
66 6D 0 -0.00879 0.14293 -0.01919 0.07206 -0.12908
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.02256 -0.12433 -0.00851 0.09322 0.04370
|
|
69 6D+2 -0.02551 -0.00172 -0.14546 0.00680 -0.02798
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.52971 -0.03835 0.00000 -0.03170 0.00000
|
|
72 2S -0.48547 0.21285 0.00000 -0.46115 0.00000
|
|
73 3PX -0.18284 0.04216 0.00000 -0.05888 0.00000
|
|
74 3PY 0.00000 0.00000 0.02696 0.00000 0.06619
|
|
75 3PZ 0.08025 0.03657 0.00000 0.01607 0.00000
|
|
76 7 H 1S 0.52971 -0.03835 0.00000 -0.03170 0.00000
|
|
77 2S -0.48547 0.21285 0.00000 -0.46115 0.00000
|
|
78 3PX 0.18284 -0.04216 0.00000 0.05888 0.00000
|
|
79 3PY 0.00000 0.00000 0.02696 0.00000 0.06619
|
|
80 3PZ 0.08025 0.03657 0.00000 0.01607 0.00000
|
|
81 8 H 1S -0.09336 -0.01876 0.03203 -0.18685 -0.18197
|
|
82 2S -0.04343 -1.29601 0.93562 -0.81210 -0.79423
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00157 0.11836 -0.06537 0.10409 0.09266
|
|
85 3PZ 0.03543 0.03631 -0.02418 0.02767 -0.01022
|
|
86 9 H 1S -0.09336 -0.01876 -0.03203 -0.18685 0.18197
|
|
87 2S -0.04343 -1.29601 -0.93562 -0.81210 0.79423
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY -0.00157 -0.11836 -0.06537 -0.10409 0.09266
|
|
90 3PZ 0.03543 0.03631 0.02418 0.02767 0.01022
|
|
91 10 H 1S -0.20248 0.01624 -0.10640 -0.14554 0.06619
|
|
92 2S -0.08229 0.93944 -1.52083 -0.97203 0.20258
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00552 -0.05272 0.05346 0.08300 -0.01640
|
|
95 3PZ 0.02304 0.07003 -0.09548 -0.12990 -0.03791
|
|
96 11 H 1S -0.20248 0.01624 0.10640 -0.14554 -0.06619
|
|
97 2S -0.08229 0.93944 1.52083 -0.97203 -0.20258
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY -0.00552 0.05272 0.05346 -0.08300 -0.01640
|
|
100 3PZ 0.02304 0.07003 0.09548 -0.12990 0.03791
|
|
51 52 53 54 55
|
|
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.07501 1.13582 1.17322 1.17511 1.23833
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.03742 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.46549 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -1.90480 0.00000
|
|
4 4PX 0.00000 0.00000 -0.20381 0.00000 0.00000
|
|
5 4PY -0.03315 0.00000 0.00000 0.00000 0.09872
|
|
6 4PZ 0.00000 0.00000 0.00000 0.25829 0.00000
|
|
7 5PX 0.00000 0.00000 1.11489 0.00000 0.00000
|
|
8 5PY 0.05196 0.00000 0.00000 0.00000 -0.49060
|
|
9 5PZ 0.00000 0.00000 0.00000 -0.77807 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.11792 0.00000
|
|
11 6D+1 0.00000 0.00000 0.06905 0.00000 0.00000
|
|
12 6D-1 0.03564 0.00000 0.00000 0.00000 -0.10856
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.06044 0.00000
|
|
14 6D-2 0.00000 0.47465 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00678 0.00000 0.00000 0.00997 0.01308
|
|
16 2S -0.76148 0.00000 0.00000 0.82167 0.38897
|
|
17 3S 3.33032 0.00000 0.00000 -2.96997 0.28191
|
|
18 4PX 0.00000 0.00998 0.10716 0.00000 0.00000
|
|
19 4PY -0.16355 0.00000 0.00000 -0.02229 -0.24432
|
|
20 4PZ 0.11674 0.00000 0.00000 -0.03768 -0.09222
|
|
21 5PX 0.00000 -0.17608 -0.26061 0.00000 0.00000
|
|
22 5PY 0.52234 0.00000 0.00000 -0.66065 1.94576
|
|
23 5PZ -1.14495 0.00000 0.00000 1.40775 0.81947
|
|
24 6D 0 0.05571 0.00000 0.00000 -0.10669 0.15375
|
|
25 6D+1 0.00000 0.24831 0.17658 0.00000 0.00000
|
|
26 6D-1 0.06675 0.00000 0.00000 -0.04946 -0.07226
|
|
27 6D+2 0.04493 0.00000 0.00000 -0.04959 -0.04695
|
|
28 6D-2 0.00000 -0.21021 0.20886 0.00000 0.00000
|
|
29 3 C 1S 0.00678 0.00000 0.00000 0.00997 -0.01308
|
|
30 2S 0.76148 0.00000 0.00000 0.82167 -0.38897
|
|
31 3S -3.33032 0.00000 0.00000 -2.96997 -0.28191
|
|
32 4PX 0.00000 -0.00998 0.10716 0.00000 0.00000
|
|
33 4PY -0.16355 0.00000 0.00000 0.02229 -0.24432
|
|
34 4PZ -0.11674 0.00000 0.00000 -0.03768 0.09222
|
|
35 5PX 0.00000 0.17608 -0.26061 0.00000 0.00000
|
|
36 5PY 0.52234 0.00000 0.00000 0.66065 1.94576
|
|
37 5PZ 1.14495 0.00000 0.00000 1.40775 -0.81947
|
|
38 6D 0 -0.05571 0.00000 0.00000 -0.10669 -0.15375
|
|
39 6D+1 0.00000 -0.24831 0.17658 0.00000 0.00000
|
|
40 6D-1 0.06675 0.00000 0.00000 0.04946 -0.07226
|
|
41 6D+2 -0.04493 0.00000 0.00000 -0.04959 0.04695
|
|
42 6D-2 0.00000 -0.21021 -0.20886 0.00000 0.00000
|
|
43 4 C 1S -0.01673 0.00000 0.00000 -0.01632 0.00570
|
|
44 2S -0.57534 0.00000 0.00000 -0.61493 0.19670
|
|
45 3S 1.32565 0.00000 0.00000 3.21706 0.58842
|
|
46 4PX 0.00000 0.02253 0.19760 0.00000 0.00000
|
|
47 4PY 0.25428 0.00000 0.00000 -0.18260 -0.08830
|
|
48 4PZ 0.33978 0.00000 0.00000 -0.01490 0.14257
|
|
49 5PX 0.00000 0.19946 -0.09948 0.00000 0.00000
|
|
50 5PY -2.06305 0.00000 0.00000 1.43944 0.22142
|
|
51 5PZ -2.49013 0.00000 0.00000 0.41379 -1.27385
|
|
52 6D 0 -0.22175 0.00000 0.00000 0.11332 0.09143
|
|
53 6D+1 0.00000 -0.06412 -0.35000 0.00000 0.00000
|
|
54 6D-1 -0.06329 0.00000 0.00000 0.14984 0.08733
|
|
55 6D+2 -0.05451 0.00000 0.00000 0.05016 -0.03211
|
|
56 6D-2 0.00000 -0.04137 0.12809 0.00000 0.00000
|
|
57 5 C 1S 0.01673 0.00000 0.00000 -0.01632 -0.00570
|
|
58 2S 0.57534 0.00000 0.00000 -0.61493 -0.19670
|
|
59 3S -1.32565 0.00000 0.00000 3.21706 -0.58842
|
|
60 4PX 0.00000 -0.02253 0.19760 0.00000 0.00000
|
|
61 4PY 0.25428 0.00000 0.00000 0.18260 -0.08830
|
|
62 4PZ -0.33978 0.00000 0.00000 -0.01490 -0.14257
|
|
63 5PX 0.00000 -0.19946 -0.09948 0.00000 0.00000
|
|
64 5PY -2.06305 0.00000 0.00000 -1.43944 0.22142
|
|
65 5PZ 2.49013 0.00000 0.00000 0.41379 1.27385
|
|
66 6D 0 0.22175 0.00000 0.00000 0.11332 -0.09143
|
|
67 6D+1 0.00000 0.06412 -0.35000 0.00000 0.00000
|
|
68 6D-1 -0.06329 0.00000 0.00000 -0.14984 0.08733
|
|
69 6D+2 0.05451 0.00000 0.00000 0.05016 0.03211
|
|
70 6D-2 0.00000 -0.04137 -0.12809 0.00000 0.00000
|
|
71 6 H 1S 0.00000 0.00000 0.24337 0.22237 0.00000
|
|
72 2S 0.00000 0.00000 0.45117 0.43895 0.00000
|
|
73 3PX 0.00000 0.00000 0.07217 0.04791 0.00000
|
|
74 3PY 0.01229 -0.23619 0.00000 0.00000 -0.09139
|
|
75 3PZ 0.00000 0.00000 0.04621 0.00990 0.00000
|
|
76 7 H 1S 0.00000 0.00000 -0.24337 0.22237 0.00000
|
|
77 2S 0.00000 0.00000 -0.45117 0.43895 0.00000
|
|
78 3PX 0.00000 0.00000 0.07217 -0.04791 0.00000
|
|
79 3PY 0.01229 0.23619 0.00000 0.00000 -0.09139
|
|
80 3PZ 0.00000 0.00000 -0.04621 0.00990 0.00000
|
|
81 8 H 1S -0.15229 0.00000 0.00000 0.35707 -0.66736
|
|
82 2S -0.51064 0.00000 0.00000 0.44718 -0.79316
|
|
83 3PX 0.00000 -0.12488 0.10349 0.00000 0.00000
|
|
84 3PY 0.10353 0.00000 0.00000 -0.06046 -0.06081
|
|
85 3PZ 0.05766 0.00000 0.00000 0.02601 0.00964
|
|
86 9 H 1S 0.15229 0.00000 0.00000 0.35707 0.66736
|
|
87 2S 0.51064 0.00000 0.00000 0.44718 0.79316
|
|
88 3PX 0.00000 0.12488 0.10349 0.00000 0.00000
|
|
89 3PY 0.10353 0.00000 0.00000 0.06046 -0.06081
|
|
90 3PZ -0.05766 0.00000 0.00000 0.02601 -0.00964
|
|
91 10 H 1S -0.23429 0.00000 0.00000 -0.39739 -0.43274
|
|
92 2S -0.62772 0.00000 0.00000 -0.49002 -0.48353
|
|
93 3PX 0.00000 0.08021 0.19517 0.00000 0.00000
|
|
94 3PY 0.04459 0.00000 0.00000 0.07125 -0.08908
|
|
95 3PZ -0.05159 0.00000 0.00000 -0.02778 -0.03432
|
|
96 11 H 1S 0.23429 0.00000 0.00000 -0.39739 0.43274
|
|
97 2S 0.62772 0.00000 0.00000 -0.49002 0.48353
|
|
98 3PX 0.00000 -0.08021 0.19517 0.00000 0.00000
|
|
99 3PY 0.04459 0.00000 0.00000 -0.07125 -0.08908
|
|
100 3PZ 0.05159 0.00000 0.00000 -0.02778 0.03432
|
|
56 57 58 59 60
|
|
(B1)--V (B2)--V (A2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 1.24780 1.28115 1.31396 1.33769 1.45988
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.00821 -0.03385
|
|
2 2S 0.00000 0.00000 0.00000 -0.41964 -0.63221
|
|
3 3S 0.00000 0.00000 0.00000 -2.35364 1.25291
|
|
4 4PX -0.06339 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 -0.18161 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.26989 -0.01384
|
|
7 5PX 0.41766 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.02898 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 1.47447 1.02372
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00391 -0.53280
|
|
11 6D+1 -0.06992 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.06772 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.17499 -0.06502
|
|
14 6D-2 0.00000 0.00000 -0.02655 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00492 0.00000 -0.03796 0.01049
|
|
16 2S 0.00000 0.53037 0.00000 -0.54362 0.14204
|
|
17 3S 0.00000 -1.24971 0.00000 3.58106 -0.16378
|
|
18 4PX -0.11365 0.00000 -0.16024 0.00000 0.00000
|
|
19 4PY 0.00000 -0.01412 0.00000 0.08687 -0.11807
|
|
20 4PZ 0.00000 -0.23919 0.00000 0.02755 -0.04884
|
|
21 5PX -0.04121 0.00000 0.20112 0.00000 0.00000
|
|
22 5PY 0.00000 -1.22343 0.00000 -2.89255 -0.96778
|
|
23 5PZ 0.00000 0.67192 0.00000 -0.80830 -0.66732
|
|
24 6D 0 0.00000 -0.16030 0.00000 -0.06007 0.06920
|
|
25 6D+1 -0.21635 0.00000 -0.22388 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.04509 0.00000 0.18227 -0.03298
|
|
27 6D+2 0.00000 -0.08804 0.00000 -0.09443 0.18348
|
|
28 6D-2 -0.05392 0.00000 -0.27242 0.00000 0.00000
|
|
29 3 C 1S 0.00000 -0.00492 0.00000 -0.03796 0.01049
|
|
30 2S 0.00000 -0.53037 0.00000 -0.54362 0.14204
|
|
31 3S 0.00000 1.24971 0.00000 3.58106 -0.16378
|
|
32 4PX -0.11365 0.00000 0.16024 0.00000 0.00000
|
|
33 4PY 0.00000 -0.01412 0.00000 -0.08687 0.11807
|
|
34 4PZ 0.00000 0.23919 0.00000 0.02755 -0.04884
|
|
35 5PX -0.04121 0.00000 -0.20112 0.00000 0.00000
|
|
36 5PY 0.00000 -1.22343 0.00000 2.89255 0.96778
|
|
37 5PZ 0.00000 -0.67192 0.00000 -0.80830 -0.66732
|
|
38 6D 0 0.00000 0.16030 0.00000 -0.06007 0.06920
|
|
39 6D+1 -0.21635 0.00000 0.22388 0.00000 0.00000
|
|
40 6D-1 0.00000 -0.04509 0.00000 -0.18227 0.03298
|
|
41 6D+2 0.00000 0.08804 0.00000 -0.09443 0.18348
|
|
42 6D-2 0.05392 0.00000 -0.27242 0.00000 0.00000
|
|
43 4 C 1S 0.00000 -0.00059 0.00000 0.02172 0.01349
|
|
44 2S 0.00000 -0.77061 0.00000 0.43629 -0.02278
|
|
45 3S 0.00000 1.48671 0.00000 -1.83604 -0.50868
|
|
46 4PX 0.06975 0.00000 -0.15242 0.00000 0.00000
|
|
47 4PY 0.00000 0.07488 0.00000 -0.19323 -0.16341
|
|
48 4PZ 0.00000 -0.11142 0.00000 -0.01732 -0.03031
|
|
49 5PX -0.05512 0.00000 0.17342 0.00000 0.00000
|
|
50 5PY 0.00000 1.38298 0.00000 1.23717 0.22384
|
|
51 5PZ 0.00000 -0.87583 0.00000 -2.13209 -0.17144
|
|
52 6D 0 0.00000 -0.02181 0.00000 -0.11947 -0.09752
|
|
53 6D+1 0.09054 0.00000 0.27320 0.00000 0.00000
|
|
54 6D-1 0.00000 0.16868 0.00000 0.03268 0.19263
|
|
55 6D+2 0.00000 -0.00438 0.00000 -0.20448 0.13389
|
|
56 6D-2 0.46648 0.00000 -0.05089 0.00000 0.00000
|
|
57 5 C 1S 0.00000 0.00059 0.00000 0.02172 0.01349
|
|
58 2S 0.00000 0.77061 0.00000 0.43629 -0.02278
|
|
59 3S 0.00000 -1.48671 0.00000 -1.83604 -0.50868
|
|
60 4PX 0.06975 0.00000 0.15242 0.00000 0.00000
|
|
61 4PY 0.00000 0.07488 0.00000 0.19323 0.16341
|
|
62 4PZ 0.00000 0.11142 0.00000 -0.01732 -0.03031
|
|
63 5PX -0.05512 0.00000 -0.17342 0.00000 0.00000
|
|
64 5PY 0.00000 1.38298 0.00000 -1.23717 -0.22384
|
|
65 5PZ 0.00000 0.87583 0.00000 -2.13209 -0.17144
|
|
66 6D 0 0.00000 0.02181 0.00000 -0.11947 -0.09752
|
|
67 6D+1 0.09054 0.00000 -0.27320 0.00000 0.00000
|
|
68 6D-1 0.00000 0.16868 0.00000 -0.03268 -0.19263
|
|
69 6D+2 0.00000 0.00438 0.00000 -0.20448 0.13389
|
|
70 6D-2 -0.46648 0.00000 -0.05089 0.00000 0.00000
|
|
71 6 H 1S 0.07270 0.00000 0.00000 -0.19908 -0.33576
|
|
72 2S 0.13490 0.00000 0.00000 -0.25003 -0.36449
|
|
73 3PX 0.03261 0.00000 0.00000 0.04462 -0.08906
|
|
74 3PY 0.00000 0.01259 -0.01912 0.00000 0.00000
|
|
75 3PZ 0.03455 0.00000 0.00000 -0.02943 -0.08669
|
|
76 7 H 1S -0.07270 0.00000 0.00000 -0.19908 -0.33576
|
|
77 2S -0.13490 0.00000 0.00000 -0.25003 -0.36449
|
|
78 3PX 0.03261 0.00000 0.00000 -0.04462 0.08906
|
|
79 3PY 0.00000 0.01259 0.01912 0.00000 0.00000
|
|
80 3PZ -0.03455 0.00000 0.00000 -0.02943 -0.08669
|
|
81 8 H 1S 0.00000 0.45984 0.00000 0.35002 0.68557
|
|
82 2S 0.00000 0.49329 0.00000 0.77025 0.33790
|
|
83 3PX -0.15974 0.00000 -0.25872 0.00000 0.00000
|
|
84 3PY 0.00000 0.02405 0.00000 0.08385 0.15624
|
|
85 3PZ 0.00000 0.03122 0.00000 0.10992 -0.08110
|
|
86 9 H 1S 0.00000 -0.45984 0.00000 0.35002 0.68557
|
|
87 2S 0.00000 -0.49329 0.00000 0.77025 0.33790
|
|
88 3PX -0.15974 0.00000 0.25872 0.00000 0.00000
|
|
89 3PY 0.00000 0.02405 0.00000 -0.08385 -0.15624
|
|
90 3PZ 0.00000 -0.03122 0.00000 0.10992 -0.08110
|
|
91 10 H 1S 0.00000 -0.66678 0.00000 -0.57981 0.25052
|
|
92 2S 0.00000 -0.75660 0.00000 -0.72701 -0.14426
|
|
93 3PX 0.14465 0.00000 -0.22510 0.00000 0.00000
|
|
94 3PY 0.00000 -0.04421 0.00000 -0.00865 0.01845
|
|
95 3PZ 0.00000 0.02751 0.00000 0.13869 -0.04169
|
|
96 11 H 1S 0.00000 0.66678 0.00000 -0.57981 0.25052
|
|
97 2S 0.00000 0.75660 0.00000 -0.72701 -0.14426
|
|
98 3PX 0.14465 0.00000 0.22510 0.00000 0.00000
|
|
99 3PY 0.00000 -0.04421 0.00000 0.00865 -0.01845
|
|
100 3PZ 0.00000 -0.02751 0.00000 0.13869 -0.04169
|
|
61 62 63 64 65
|
|
(B2)--V (A1)--V (B1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 1.50631 1.52716 1.61924 1.62122 1.75113
|
|
1 1 C 1S 0.00000 -0.11521 0.00000 0.00000 -0.00653
|
|
2 2S 0.00000 -1.61605 0.00000 0.00000 0.33128
|
|
3 3S 0.00000 6.37247 0.00000 0.00000 -0.60494
|
|
4 4PX 0.00000 0.00000 0.05408 0.00000 0.00000
|
|
5 4PY 0.32496 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.14702 0.00000 0.00000 -0.18384
|
|
7 5PX 0.00000 0.00000 0.91449 0.00000 0.00000
|
|
8 5PY 0.97510 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 -1.69487 0.00000 0.00000 0.64928
|
|
10 6D 0 0.00000 0.06934 0.00000 0.00000 -0.13403
|
|
11 6D+1 0.00000 0.00000 0.04194 0.00000 0.00000
|
|
12 6D-1 -0.24154 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 -0.21769 0.00000 0.00000 0.04836
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.23694 0.00000
|
|
15 2 C 1S 0.06389 0.03577 0.00000 0.00000 0.00138
|
|
16 2S 0.61736 0.37029 0.00000 0.00000 -0.04005
|
|
17 3S -6.93007 -3.95329 0.00000 0.00000 0.23148
|
|
18 4PX 0.00000 0.00000 0.00230 0.00087 0.00000
|
|
19 4PY -0.01173 0.19897 0.00000 0.00000 0.02013
|
|
20 4PZ 0.20785 -0.09272 0.00000 0.00000 0.04320
|
|
21 5PX 0.00000 0.00000 -0.62901 0.38309 0.00000
|
|
22 5PY 3.51771 1.65511 0.00000 0.00000 -0.51032
|
|
23 5PZ 1.78467 0.14988 0.00000 0.00000 -0.14690
|
|
24 6D 0 -0.08577 0.08308 0.00000 0.00000 -0.05485
|
|
25 6D+1 0.00000 0.00000 -0.17326 0.23070 0.00000
|
|
26 6D-1 -0.27446 0.07562 0.00000 0.00000 0.22126
|
|
27 6D+2 0.04731 -0.18257 0.00000 0.00000 -0.01188
|
|
28 6D-2 0.00000 0.00000 0.41123 -0.34970 0.00000
|
|
29 3 C 1S -0.06389 0.03577 0.00000 0.00000 0.00138
|
|
30 2S -0.61736 0.37029 0.00000 0.00000 -0.04005
|
|
31 3S 6.93007 -3.95329 0.00000 0.00000 0.23148
|
|
32 4PX 0.00000 0.00000 0.00230 -0.00087 0.00000
|
|
33 4PY -0.01173 -0.19897 0.00000 0.00000 -0.02013
|
|
34 4PZ -0.20785 -0.09272 0.00000 0.00000 0.04320
|
|
35 5PX 0.00000 0.00000 -0.62901 -0.38309 0.00000
|
|
36 5PY 3.51771 -1.65511 0.00000 0.00000 0.51032
|
|
37 5PZ -1.78467 0.14988 0.00000 0.00000 -0.14690
|
|
38 6D 0 0.08577 0.08308 0.00000 0.00000 -0.05485
|
|
39 6D+1 0.00000 0.00000 -0.17326 -0.23070 0.00000
|
|
40 6D-1 -0.27446 -0.07562 0.00000 0.00000 -0.22126
|
|
41 6D+2 -0.04731 -0.18257 0.00000 0.00000 -0.01188
|
|
42 6D-2 0.00000 0.00000 -0.41123 -0.34970 0.00000
|
|
43 4 C 1S -0.09960 -0.02664 0.00000 0.00000 -0.00211
|
|
44 2S -1.10029 -0.37222 0.00000 0.00000 0.29889
|
|
45 3S 10.31676 1.69768 0.00000 0.00000 0.07787
|
|
46 4PX 0.00000 0.00000 0.00158 0.06551 0.00000
|
|
47 4PY -0.05197 0.14366 0.00000 0.00000 -0.28492
|
|
48 4PZ 0.00819 -0.07605 0.00000 0.00000 -0.04711
|
|
49 5PX 0.00000 0.00000 0.28064 -0.21904 0.00000
|
|
50 5PY -3.64350 -0.12825 0.00000 0.00000 0.86216
|
|
51 5PZ 5.22449 0.85685 0.00000 0.00000 -0.14945
|
|
52 6D 0 0.06476 0.23983 0.00000 0.00000 0.19907
|
|
53 6D+1 0.00000 0.00000 0.18481 -0.16273 0.00000
|
|
54 6D-1 -0.19835 -0.09674 0.00000 0.00000 -0.13353
|
|
55 6D+2 -0.08404 -0.08987 0.00000 0.00000 0.28728
|
|
56 6D-2 0.00000 0.00000 0.06195 -0.18603 0.00000
|
|
57 5 C 1S 0.09960 -0.02664 0.00000 0.00000 -0.00211
|
|
58 2S 1.10029 -0.37222 0.00000 0.00000 0.29889
|
|
59 3S -10.31676 1.69768 0.00000 0.00000 0.07787
|
|
60 4PX 0.00000 0.00000 0.00158 -0.06551 0.00000
|
|
61 4PY -0.05197 -0.14366 0.00000 0.00000 0.28492
|
|
62 4PZ -0.00819 -0.07605 0.00000 0.00000 -0.04711
|
|
63 5PX 0.00000 0.00000 0.28064 0.21904 0.00000
|
|
64 5PY -3.64350 0.12825 0.00000 0.00000 -0.86216
|
|
65 5PZ -5.22449 0.85685 0.00000 0.00000 -0.14945
|
|
66 6D 0 -0.06476 0.23983 0.00000 0.00000 0.19907
|
|
67 6D+1 0.00000 0.00000 0.18481 0.16273 0.00000
|
|
68 6D-1 -0.19835 0.09674 0.00000 0.00000 0.13353
|
|
69 6D+2 0.08404 -0.08987 0.00000 0.00000 0.28728
|
|
70 6D-2 0.00000 0.00000 -0.06195 -0.18603 0.00000
|
|
71 6 H 1S 0.00000 -0.46007 0.31127 0.00000 -0.10061
|
|
72 2S 0.00000 -0.20492 0.10388 0.00000 -0.02706
|
|
73 3PX 0.00000 -0.09280 0.21109 0.00000 -0.03469
|
|
74 3PY -0.15963 0.00000 0.00000 0.46466 0.00000
|
|
75 3PZ 0.00000 -0.02778 0.33167 0.00000 -0.14655
|
|
76 7 H 1S 0.00000 -0.46007 -0.31127 0.00000 -0.10061
|
|
77 2S 0.00000 -0.20492 -0.10388 0.00000 -0.02706
|
|
78 3PX 0.00000 0.09280 0.21109 0.00000 0.03469
|
|
79 3PY -0.15963 0.00000 0.00000 -0.46466 0.00000
|
|
80 3PZ 0.00000 -0.02778 -0.33167 0.00000 -0.14655
|
|
81 8 H 1S -0.19634 -0.12867 0.00000 0.00000 0.00037
|
|
82 2S -0.84120 -0.15846 0.00000 0.00000 0.17027
|
|
83 3PX 0.00000 0.00000 0.20152 -0.13646 0.00000
|
|
84 3PY -0.14689 -0.06643 0.00000 0.00000 -0.07946
|
|
85 3PZ -0.05431 -0.20492 0.00000 0.00000 0.05240
|
|
86 9 H 1S 0.19634 -0.12867 0.00000 0.00000 0.00037
|
|
87 2S 0.84120 -0.15846 0.00000 0.00000 0.17027
|
|
88 3PX 0.00000 0.00000 0.20152 0.13646 0.00000
|
|
89 3PY -0.14689 0.06643 0.00000 0.00000 0.07946
|
|
90 3PZ 0.05431 -0.20492 0.00000 0.00000 0.05240
|
|
91 10 H 1S 0.45256 -0.22543 0.00000 0.00000 -0.30355
|
|
92 2S 1.40901 0.18524 0.00000 0.00000 -0.13507
|
|
93 3PX 0.00000 0.00000 -0.24412 0.12506 0.00000
|
|
94 3PY 0.15699 -0.02308 0.00000 0.00000 -0.41835
|
|
95 3PZ -0.21778 0.02938 0.00000 0.00000 -0.16975
|
|
96 11 H 1S -0.45256 -0.22543 0.00000 0.00000 -0.30355
|
|
97 2S -1.40901 0.18524 0.00000 0.00000 -0.13507
|
|
98 3PX 0.00000 0.00000 -0.24412 -0.12506 0.00000
|
|
99 3PY 0.15699 0.02308 0.00000 0.00000 0.41835
|
|
100 3PZ 0.21778 0.02938 0.00000 0.00000 -0.16975
|
|
66 67 68 69 70
|
|
(A2)--V (A1)--V (B2)--V (B1)--V (B1)--V
|
|
Eigenvalues -- 1.75167 1.80086 1.81051 1.85090 1.88072
|
|
1 1 C 1S 0.00000 -0.07440 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.49449 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 3.55317 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 -0.00357 -0.11653
|
|
5 4PY 0.00000 0.00000 -0.36350 0.00000 0.00000
|
|
6 4PZ 0.00000 -0.11388 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.31154 1.37415
|
|
8 5PY 0.00000 0.00000 -0.77624 0.00000 0.00000
|
|
9 5PZ 0.00000 -1.45035 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.17424 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.44335 0.37457
|
|
12 6D-1 0.00000 0.00000 -0.25115 0.00000 0.00000
|
|
13 6D+2 0.00000 -0.16044 0.00000 0.00000 0.00000
|
|
14 6D-2 0.14438 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.01695 -0.00444 0.00000 0.00000
|
|
16 2S 0.00000 -0.30191 -0.24518 0.00000 0.00000
|
|
17 3S 0.00000 -1.80427 1.56470 0.00000 0.00000
|
|
18 4PX -0.06786 0.00000 0.00000 -0.22154 -0.06567
|
|
19 4PY 0.00000 0.19279 0.10761 0.00000 0.00000
|
|
20 4PZ 0.00000 0.13638 -0.11820 0.00000 0.00000
|
|
21 5PX -0.46382 0.00000 0.00000 -0.34270 -0.54933
|
|
22 5PY 0.00000 1.07180 -0.79061 0.00000 0.00000
|
|
23 5PZ 0.00000 -0.68162 0.86411 0.00000 0.00000
|
|
24 6D 0 0.00000 0.27458 -0.10530 0.00000 0.00000
|
|
25 6D+1 0.31831 0.00000 0.00000 0.07149 0.39253
|
|
26 6D-1 0.00000 0.12876 -0.25534 0.00000 0.00000
|
|
27 6D+2 0.00000 0.08392 -0.14176 0.00000 0.00000
|
|
28 6D-2 0.03402 0.00000 0.00000 -0.13212 0.20534
|
|
29 3 C 1S 0.00000 0.01695 0.00444 0.00000 0.00000
|
|
30 2S 0.00000 -0.30191 0.24518 0.00000 0.00000
|
|
31 3S 0.00000 -1.80427 -1.56470 0.00000 0.00000
|
|
32 4PX 0.06786 0.00000 0.00000 -0.22154 -0.06567
|
|
33 4PY 0.00000 -0.19279 0.10761 0.00000 0.00000
|
|
34 4PZ 0.00000 0.13638 0.11820 0.00000 0.00000
|
|
35 5PX 0.46382 0.00000 0.00000 -0.34270 -0.54933
|
|
36 5PY 0.00000 -1.07180 -0.79061 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.68162 -0.86411 0.00000 0.00000
|
|
38 6D 0 0.00000 0.27458 0.10530 0.00000 0.00000
|
|
39 6D+1 -0.31831 0.00000 0.00000 0.07149 0.39253
|
|
40 6D-1 0.00000 -0.12876 -0.25534 0.00000 0.00000
|
|
41 6D+2 0.00000 0.08392 0.14176 0.00000 0.00000
|
|
42 6D-2 0.03402 0.00000 0.00000 0.13212 -0.20534
|
|
43 4 C 1S 0.00000 -0.01831 -0.00168 0.00000 0.00000
|
|
44 2S 0.00000 -0.23071 0.50745 0.00000 0.00000
|
|
45 3S 0.00000 0.21253 -0.54072 0.00000 0.00000
|
|
46 4PX 0.15895 0.00000 0.00000 -0.00499 0.19493
|
|
47 4PY 0.00000 0.03542 -0.11666 0.00000 0.00000
|
|
48 4PZ 0.00000 -0.02282 0.19440 0.00000 0.00000
|
|
49 5PX 0.82881 0.00000 0.00000 0.11592 0.26137
|
|
50 5PY 0.00000 -0.25683 0.34624 0.00000 0.00000
|
|
51 5PZ 0.00000 0.64718 -1.13677 0.00000 0.00000
|
|
52 6D 0 0.00000 0.17112 -0.19225 0.00000 0.00000
|
|
53 6D+1 0.16579 0.00000 0.00000 0.31305 0.26795
|
|
54 6D-1 0.00000 0.35149 0.00148 0.00000 0.00000
|
|
55 6D+2 0.00000 -0.09625 -0.08978 0.00000 0.00000
|
|
56 6D-2 -0.36207 0.00000 0.00000 0.07051 0.29355
|
|
57 5 C 1S 0.00000 -0.01831 0.00168 0.00000 0.00000
|
|
58 2S 0.00000 -0.23071 -0.50745 0.00000 0.00000
|
|
59 3S 0.00000 0.21253 0.54072 0.00000 0.00000
|
|
60 4PX -0.15895 0.00000 0.00000 -0.00499 0.19493
|
|
61 4PY 0.00000 -0.03542 -0.11666 0.00000 0.00000
|
|
62 4PZ 0.00000 -0.02282 -0.19440 0.00000 0.00000
|
|
63 5PX -0.82881 0.00000 0.00000 0.11592 0.26137
|
|
64 5PY 0.00000 0.25683 0.34624 0.00000 0.00000
|
|
65 5PZ 0.00000 0.64718 1.13677 0.00000 0.00000
|
|
66 6D 0 0.00000 0.17112 0.19225 0.00000 0.00000
|
|
67 6D+1 -0.16579 0.00000 0.00000 0.31305 0.26795
|
|
68 6D-1 0.00000 -0.35149 0.00148 0.00000 0.00000
|
|
69 6D+2 0.00000 -0.09625 0.08978 0.00000 0.00000
|
|
70 6D-2 -0.36207 0.00000 0.00000 -0.07051 -0.29355
|
|
71 6 H 1S 0.00000 -0.09762 0.00000 -0.18594 0.54072
|
|
72 2S 0.00000 0.10660 0.00000 0.18047 0.26302
|
|
73 3PX 0.00000 0.05670 0.00000 -0.02607 -0.36932
|
|
74 3PY 0.08286 0.00000 -0.00476 0.00000 0.00000
|
|
75 3PZ 0.00000 0.19772 0.00000 -0.22576 -0.24290
|
|
76 7 H 1S 0.00000 -0.09762 0.00000 0.18594 -0.54072
|
|
77 2S 0.00000 0.10660 0.00000 -0.18047 -0.26302
|
|
78 3PX 0.00000 -0.05670 0.00000 -0.02607 -0.36932
|
|
79 3PY -0.08286 0.00000 -0.00476 0.00000 0.00000
|
|
80 3PZ 0.00000 0.19772 0.00000 0.22576 0.24290
|
|
81 8 H 1S 0.00000 0.08701 -0.07291 0.00000 0.00000
|
|
82 2S 0.00000 -0.20184 0.09119 0.00000 0.00000
|
|
83 3PX 0.31301 0.00000 0.00000 0.62591 -0.02404
|
|
84 3PY 0.00000 -0.11538 0.16919 0.00000 0.00000
|
|
85 3PZ 0.00000 0.34141 -0.45718 0.00000 0.00000
|
|
86 9 H 1S 0.00000 0.08701 0.07291 0.00000 0.00000
|
|
87 2S 0.00000 -0.20184 -0.09119 0.00000 0.00000
|
|
88 3PX -0.31301 0.00000 0.00000 0.62591 -0.02404
|
|
89 3PY 0.00000 0.11538 0.16919 0.00000 0.00000
|
|
90 3PZ 0.00000 0.34141 0.45718 0.00000 0.00000
|
|
91 10 H 1S 0.00000 0.30770 -0.17081 0.00000 0.00000
|
|
92 2S 0.00000 0.10438 -0.29739 0.00000 0.00000
|
|
93 3PX -0.46696 0.00000 0.00000 0.21438 -0.26837
|
|
94 3PY 0.00000 -0.08741 0.21606 0.00000 0.00000
|
|
95 3PZ 0.00000 -0.20781 0.11292 0.00000 0.00000
|
|
96 11 H 1S 0.00000 0.30770 0.17081 0.00000 0.00000
|
|
97 2S 0.00000 0.10438 0.29739 0.00000 0.00000
|
|
98 3PX 0.46696 0.00000 0.00000 0.21438 -0.26837
|
|
99 3PY 0.00000 0.08741 0.21606 0.00000 0.00000
|
|
100 3PZ 0.00000 -0.20781 -0.11292 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 1.92402 1.94736 1.95918 2.00112 2.02861
|
|
1 1 C 1S -0.13236 0.00000 -0.06253 0.00000 -0.06493
|
|
2 2S -0.98721 0.00000 -0.04219 0.00000 0.12458
|
|
3 3S 6.03022 0.00000 4.11256 0.00000 1.77720
|
|
4 4PX 0.00000 0.00000 0.00000 -0.13079 0.00000
|
|
5 4PY 0.00000 0.44484 0.00000 0.00000 0.00000
|
|
6 4PZ -0.24939 0.00000 -0.36875 0.00000 -0.24529
|
|
7 5PX 0.00000 0.00000 0.00000 0.80571 0.00000
|
|
8 5PY 0.00000 -0.27457 0.00000 0.00000 0.00000
|
|
9 5PZ -2.64709 0.00000 -0.24244 0.00000 -1.24944
|
|
10 6D 0 0.52044 0.00000 -0.14457 0.00000 -0.05445
|
|
11 6D+1 0.00000 0.00000 0.00000 0.43690 0.00000
|
|
12 6D-1 0.00000 0.09320 0.00000 0.00000 0.00000
|
|
13 6D+2 0.05075 0.00000 0.21976 0.00000 -0.74342
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.06903 0.02159 0.02261 0.00000 0.01935
|
|
16 2S 0.42580 0.37347 0.39958 0.00000 0.08586
|
|
17 3S -3.68845 0.12903 -1.52696 0.00000 -0.29287
|
|
18 4PX 0.00000 0.00000 0.00000 0.01922 0.00000
|
|
19 4PY 0.08410 -0.16398 -0.12618 0.00000 0.29802
|
|
20 4PZ -0.02944 -0.12015 0.00160 0.00000 -0.55528
|
|
21 5PX 0.00000 0.00000 0.00000 -0.22287 0.00000
|
|
22 5PY 2.01700 1.45462 1.88358 0.00000 0.17550
|
|
23 5PZ 0.14630 0.12996 -1.11740 0.00000 -0.65365
|
|
24 6D 0 -0.18081 -0.33391 -0.04204 0.00000 0.11419
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.17583 0.00000
|
|
26 6D-1 0.22151 0.27665 0.30614 0.00000 0.28620
|
|
27 6D+2 0.32504 0.02680 0.14938 0.00000 0.27755
|
|
28 6D-2 0.00000 0.00000 0.00000 0.10641 0.00000
|
|
29 3 C 1S 0.06903 -0.02159 0.02261 0.00000 0.01935
|
|
30 2S 0.42580 -0.37347 0.39958 0.00000 0.08586
|
|
31 3S -3.68845 -0.12903 -1.52696 0.00000 -0.29287
|
|
32 4PX 0.00000 0.00000 0.00000 0.01922 0.00000
|
|
33 4PY -0.08410 -0.16398 0.12618 0.00000 -0.29802
|
|
34 4PZ -0.02944 0.12015 0.00160 0.00000 -0.55528
|
|
35 5PX 0.00000 0.00000 0.00000 -0.22287 0.00000
|
|
36 5PY -2.01700 1.45462 -1.88358 0.00000 -0.17550
|
|
37 5PZ 0.14630 -0.12996 -1.11740 0.00000 -0.65365
|
|
38 6D 0 -0.18081 0.33391 -0.04204 0.00000 0.11419
|
|
39 6D+1 0.00000 0.00000 0.00000 -0.17583 0.00000
|
|
40 6D-1 -0.22151 0.27665 -0.30614 0.00000 -0.28620
|
|
41 6D+2 0.32504 -0.02680 0.14938 0.00000 0.27755
|
|
42 6D-2 0.00000 0.00000 0.00000 -0.10641 0.00000
|
|
43 4 C 1S 0.01619 0.00818 -0.00657 0.00000 0.02375
|
|
44 2S 0.60033 -0.06245 -0.27720 0.00000 -0.01320
|
|
45 3S 0.84337 1.25572 -0.40469 0.00000 -0.75911
|
|
46 4PX 0.00000 0.00000 0.00000 -0.17977 0.00000
|
|
47 4PY -0.00030 0.20696 0.08915 0.00000 -0.24732
|
|
48 4PZ 0.30971 0.16969 -0.05722 0.00000 -0.15064
|
|
49 5PX 0.00000 0.00000 0.00000 -0.07029 0.00000
|
|
50 5PY 0.03567 -1.10580 -1.21370 0.00000 0.02726
|
|
51 5PZ 0.27377 -0.91537 0.54723 0.00000 -0.65770
|
|
52 6D 0 -0.06365 0.01208 0.14603 0.00000 -0.08947
|
|
53 6D+1 0.00000 0.00000 0.00000 0.29310 0.00000
|
|
54 6D-1 0.14234 -0.24919 0.00910 0.00000 -0.27779
|
|
55 6D+2 0.30973 0.13366 -0.00390 0.00000 0.14233
|
|
56 6D-2 0.00000 0.00000 0.00000 -0.27686 0.00000
|
|
57 5 C 1S 0.01619 -0.00818 -0.00657 0.00000 0.02375
|
|
58 2S 0.60033 0.06245 -0.27720 0.00000 -0.01320
|
|
59 3S 0.84337 -1.25572 -0.40469 0.00000 -0.75911
|
|
60 4PX 0.00000 0.00000 0.00000 -0.17977 0.00000
|
|
61 4PY 0.00030 0.20696 -0.08915 0.00000 0.24732
|
|
62 4PZ 0.30971 -0.16969 -0.05722 0.00000 -0.15064
|
|
63 5PX 0.00000 0.00000 0.00000 -0.07029 0.00000
|
|
64 5PY -0.03567 -1.10580 1.21370 0.00000 -0.02726
|
|
65 5PZ 0.27377 0.91537 0.54723 0.00000 -0.65770
|
|
66 6D 0 -0.06365 -0.01208 0.14603 0.00000 -0.08947
|
|
67 6D+1 0.00000 0.00000 0.00000 0.29310 0.00000
|
|
68 6D-1 -0.14234 -0.24919 -0.00910 0.00000 0.27779
|
|
69 6D+2 0.30973 -0.13366 -0.00390 0.00000 0.14233
|
|
70 6D-2 0.00000 0.00000 0.00000 0.27686 0.00000
|
|
71 6 H 1S -0.36863 0.00000 -0.48232 0.43739 0.19435
|
|
72 2S 0.18840 0.00000 0.01132 0.01686 0.11262
|
|
73 3PX 0.15263 0.00000 -0.03829 -0.24385 -0.03615
|
|
74 3PY 0.00000 0.13941 0.00000 0.00000 0.00000
|
|
75 3PZ 0.17112 0.00000 -0.22788 0.10093 0.28121
|
|
76 7 H 1S -0.36863 0.00000 -0.48232 -0.43739 0.19435
|
|
77 2S 0.18840 0.00000 0.01132 -0.01686 0.11262
|
|
78 3PX -0.15263 0.00000 0.03829 -0.24385 0.03615
|
|
79 3PY 0.00000 0.13941 0.00000 0.00000 0.00000
|
|
80 3PZ 0.17112 0.00000 -0.22788 -0.10093 0.28121
|
|
81 8 H 1S -0.02192 -0.51580 -0.18275 0.00000 0.09158
|
|
82 2S -0.39742 -0.35838 -0.37279 0.00000 0.04625
|
|
83 3PX 0.00000 0.00000 0.00000 0.03531 0.00000
|
|
84 3PY -0.03655 -0.19582 -0.20558 0.00000 0.07023
|
|
85 3PZ -0.22471 -0.10579 0.29075 0.00000 0.13568
|
|
86 9 H 1S -0.02192 0.51580 -0.18275 0.00000 0.09158
|
|
87 2S -0.39742 0.35838 -0.37279 0.00000 0.04625
|
|
88 3PX 0.00000 0.00000 0.00000 0.03531 0.00000
|
|
89 3PY 0.03655 -0.19582 0.20558 0.00000 -0.07023
|
|
90 3PZ -0.22471 0.10579 0.29075 0.00000 0.13568
|
|
91 10 H 1S 0.11824 -0.29402 0.28056 0.00000 -0.11825
|
|
92 2S -0.07762 -0.03356 0.37839 0.00000 -0.13646
|
|
93 3PX 0.00000 0.00000 0.00000 0.60742 0.00000
|
|
94 3PY 0.13223 0.21672 0.32791 0.00000 0.03905
|
|
95 3PZ -0.04584 0.32533 0.28620 0.00000 0.26682
|
|
96 11 H 1S 0.11824 0.29402 0.28056 0.00000 -0.11825
|
|
97 2S -0.07762 0.03356 0.37839 0.00000 -0.13646
|
|
98 3PX 0.00000 0.00000 0.00000 0.60742 0.00000
|
|
99 3PY -0.13223 0.21672 -0.32791 0.00000 -0.03905
|
|
100 3PZ -0.04584 -0.32533 0.28620 0.00000 0.26682
|
|
76 77 78 79 80
|
|
(B2)--V (A2)--V (B1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 2.03530 2.04709 2.05004 2.09862 2.09994
|
|
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 0.00000 0.00000 -0.00557 0.00000 0.00000
|
|
5 4PY 0.10231 0.00000 0.00000 -0.29616 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 1.50150 0.00000 0.00000
|
|
8 5PY -0.09262 0.00000 0.00000 -1.89383 0.00000
|
|
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 -0.32461 0.00000 0.00000
|
|
12 6D-1 -0.33705 0.00000 0.00000 -0.00175 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.13499 0.00000 0.00000 0.53927
|
|
15 2 C 1S -0.00342 0.00000 0.00000 -0.02467 0.00000
|
|
16 2S -0.73489 0.00000 0.00000 -0.25300 0.00000
|
|
17 3S -0.24286 0.00000 0.00000 -0.01055 0.00000
|
|
18 4PX 0.00000 -0.20330 0.03106 0.00000 -0.19941
|
|
19 4PY 0.22133 0.00000 0.00000 -0.07600 0.00000
|
|
20 4PZ -0.00209 0.00000 0.00000 0.23312 0.00000
|
|
21 5PX 0.00000 -0.09372 -0.30214 0.00000 -0.10009
|
|
22 5PY -1.12553 0.00000 0.00000 0.18842 0.00000
|
|
23 5PZ 0.63705 0.00000 0.00000 1.31702 0.00000
|
|
24 6D 0 -0.21846 0.00000 0.00000 -0.11137 0.00000
|
|
25 6D+1 0.00000 -0.14972 -0.68442 0.00000 0.28124
|
|
26 6D-1 0.12672 0.00000 0.00000 -0.28080 0.00000
|
|
27 6D+2 -0.20357 0.00000 0.00000 -0.36641 0.00000
|
|
28 6D-2 0.00000 -0.43479 0.19556 0.00000 0.14948
|
|
29 3 C 1S 0.00342 0.00000 0.00000 0.02467 0.00000
|
|
30 2S 0.73489 0.00000 0.00000 0.25300 0.00000
|
|
31 3S 0.24286 0.00000 0.00000 0.01055 0.00000
|
|
32 4PX 0.00000 0.20330 0.03106 0.00000 0.19941
|
|
33 4PY 0.22133 0.00000 0.00000 -0.07600 0.00000
|
|
34 4PZ 0.00209 0.00000 0.00000 -0.23312 0.00000
|
|
35 5PX 0.00000 0.09372 -0.30214 0.00000 0.10009
|
|
36 5PY -1.12553 0.00000 0.00000 0.18842 0.00000
|
|
37 5PZ -0.63705 0.00000 0.00000 -1.31702 0.00000
|
|
38 6D 0 0.21846 0.00000 0.00000 0.11137 0.00000
|
|
39 6D+1 0.00000 0.14972 -0.68442 0.00000 -0.28124
|
|
40 6D-1 0.12672 0.00000 0.00000 -0.28080 0.00000
|
|
41 6D+2 0.20357 0.00000 0.00000 0.36641 0.00000
|
|
42 6D-2 0.00000 -0.43479 -0.19556 0.00000 0.14948
|
|
43 4 C 1S 0.01100 0.00000 0.00000 -0.04380 0.00000
|
|
44 2S -0.04146 0.00000 0.00000 -0.08604 0.00000
|
|
45 3S -1.49155 0.00000 0.00000 2.62436 0.00000
|
|
46 4PX 0.00000 -0.12766 -0.08981 0.00000 0.00316
|
|
47 4PY 0.32148 0.00000 0.00000 -0.14671 0.00000
|
|
48 4PZ 0.22777 0.00000 0.00000 0.08496 0.00000
|
|
49 5PX 0.00000 -0.08237 -0.05852 0.00000 -0.04485
|
|
50 5PY 1.97171 0.00000 0.00000 -0.63595 0.00000
|
|
51 5PZ 0.67079 0.00000 0.00000 1.42162 0.00000
|
|
52 6D 0 0.27672 0.00000 0.00000 -0.02348 0.00000
|
|
53 6D+1 0.00000 0.31265 -0.45812 0.00000 0.28561
|
|
54 6D-1 -0.03839 0.00000 0.00000 0.01409 0.00000
|
|
55 6D+2 0.12144 0.00000 0.00000 -0.34937 0.00000
|
|
56 6D-2 0.00000 -0.04175 -0.07720 0.00000 0.77593
|
|
57 5 C 1S -0.01100 0.00000 0.00000 0.04380 0.00000
|
|
58 2S 0.04146 0.00000 0.00000 0.08604 0.00000
|
|
59 3S 1.49155 0.00000 0.00000 -2.62436 0.00000
|
|
60 4PX 0.00000 0.12766 -0.08981 0.00000 -0.00316
|
|
61 4PY 0.32148 0.00000 0.00000 -0.14671 0.00000
|
|
62 4PZ -0.22777 0.00000 0.00000 -0.08496 0.00000
|
|
63 5PX 0.00000 0.08237 -0.05852 0.00000 0.04485
|
|
64 5PY 1.97171 0.00000 0.00000 -0.63595 0.00000
|
|
65 5PZ -0.67079 0.00000 0.00000 -1.42162 0.00000
|
|
66 6D 0 -0.27672 0.00000 0.00000 0.02348 0.00000
|
|
67 6D+1 0.00000 -0.31265 -0.45812 0.00000 -0.28561
|
|
68 6D-1 -0.03839 0.00000 0.00000 0.01409 0.00000
|
|
69 6D+2 -0.12144 0.00000 0.00000 0.34937 0.00000
|
|
70 6D-2 0.00000 -0.04175 0.07720 0.00000 0.77593
|
|
71 6 H 1S 0.00000 0.00000 0.23063 0.00000 0.00000
|
|
72 2S 0.00000 0.00000 0.50017 0.00000 0.00000
|
|
73 3PX 0.00000 0.00000 -0.33970 0.00000 0.00000
|
|
74 3PY -0.20326 0.06460 0.00000 0.69013 0.40842
|
|
75 3PZ 0.00000 0.00000 -0.34356 0.00000 0.00000
|
|
76 7 H 1S 0.00000 0.00000 -0.23063 0.00000 0.00000
|
|
77 2S 0.00000 0.00000 -0.50017 0.00000 0.00000
|
|
78 3PX 0.00000 0.00000 -0.33970 0.00000 0.00000
|
|
79 3PY -0.20326 -0.06460 0.00000 0.69013 -0.40842
|
|
80 3PZ 0.00000 0.00000 0.34356 0.00000 0.00000
|
|
81 8 H 1S 0.07303 0.00000 0.00000 -0.27653 0.00000
|
|
82 2S 0.35911 0.00000 0.00000 -0.06502 0.00000
|
|
83 3PX 0.00000 0.63517 0.11303 0.00000 -0.04846
|
|
84 3PY -0.19844 0.00000 0.00000 -0.17033 0.00000
|
|
85 3PZ -0.20094 0.00000 0.00000 0.13627 0.00000
|
|
86 9 H 1S -0.07303 0.00000 0.00000 0.27653 0.00000
|
|
87 2S -0.35911 0.00000 0.00000 0.06502 0.00000
|
|
88 3PX 0.00000 -0.63517 0.11303 0.00000 0.04846
|
|
89 3PY -0.19844 0.00000 0.00000 -0.17033 0.00000
|
|
90 3PZ 0.20094 0.00000 0.00000 -0.13627 0.00000
|
|
91 10 H 1S -0.03445 0.00000 0.00000 0.04794 0.00000
|
|
92 2S -0.05430 0.00000 0.00000 0.41493 0.00000
|
|
93 3PX 0.00000 0.40779 -0.19184 0.00000 -0.14995
|
|
94 3PY -0.46512 0.00000 0.00000 -0.11454 0.00000
|
|
95 3PZ -0.10491 0.00000 0.00000 -0.12535 0.00000
|
|
96 11 H 1S 0.03445 0.00000 0.00000 -0.04794 0.00000
|
|
97 2S 0.05430 0.00000 0.00000 -0.41493 0.00000
|
|
98 3PX 0.00000 -0.40779 -0.19184 0.00000 0.14995
|
|
99 3PY -0.46512 0.00000 0.00000 -0.11454 0.00000
|
|
100 3PZ 0.10491 0.00000 0.00000 0.12535 0.00000
|
|
81 82 83 84 85
|
|
(B2)--V (B2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 2.13189 2.18319 2.19848 2.30227 2.30252
|
|
1 1 C 1S 0.00000 0.00000 -0.04291 0.00000 0.05803
|
|
2 2S 0.00000 0.00000 -0.80097 0.00000 0.64032
|
|
3 3S 0.00000 0.00000 2.17988 0.00000 -4.38137
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.21990 -0.40852 0.00000 0.15393 0.00000
|
|
6 4PZ 0.00000 0.00000 0.22439 0.00000 0.18467
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY -2.69472 -0.73755 0.00000 -0.49470 0.00000
|
|
9 5PZ 0.00000 0.00000 -0.33950 0.00000 1.91353
|
|
10 6D 0 0.00000 0.00000 0.27887 0.00000 -0.12606
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.62897 0.91732 0.00000 0.21406 0.00000
|
|
13 6D+2 0.00000 0.00000 0.14875 0.00000 -0.40231
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00224 -0.08252 -0.01344 0.04767 -0.07447
|
|
16 2S 0.39612 -0.36112 0.44196 0.41301 -0.95305
|
|
17 3S -0.95134 2.10437 1.05771 -3.54382 4.71258
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.23728 -0.23027 -0.22767 0.20939 -0.17888
|
|
20 4PZ 0.23320 0.03273 -0.50300 0.50605 -0.13725
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY -0.25424 -1.17464 0.19800 1.10359 -2.35506
|
|
23 5PZ 2.78592 -0.34831 -1.20635 1.89946 -0.86705
|
|
24 6D 0 0.12280 0.41309 0.34937 -0.36484 0.10241
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.17333 -0.02811 -0.04277 -0.21866 0.36319
|
|
27 6D+2 0.00124 -0.50564 -0.23722 0.30274 -0.34702
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.00224 0.08252 -0.01344 -0.04767 -0.07447
|
|
30 2S -0.39612 0.36112 0.44196 -0.41301 -0.95305
|
|
31 3S 0.95134 -2.10437 1.05771 3.54382 4.71258
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.23728 -0.23027 0.22767 0.20939 0.17888
|
|
34 4PZ -0.23320 -0.03273 -0.50300 -0.50605 -0.13725
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -0.25424 -1.17464 -0.19800 1.10359 2.35506
|
|
37 5PZ -2.78592 0.34831 -1.20635 -1.89946 -0.86705
|
|
38 6D 0 -0.12280 -0.41309 0.34937 0.36484 0.10241
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.17333 -0.02811 0.04277 -0.21866 -0.36319
|
|
41 6D+2 -0.00124 0.50564 -0.23722 -0.30274 -0.34702
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.02941 -0.05056 0.05360 -0.07402 0.03376
|
|
44 2S -0.11204 -0.65591 0.14210 -0.33741 0.47232
|
|
45 3S 0.14605 1.11038 -1.97588 5.08044 -2.61943
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.39902 -0.31285 -0.15118 -0.28753 -0.08865
|
|
48 4PZ -0.00815 -0.30129 -0.36798 0.56051 -0.35683
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 2.43503 -1.36001 -0.41448 -0.52106 0.21948
|
|
51 5PZ 1.82017 -0.11035 -0.94601 2.47481 -1.54175
|
|
52 6D 0 0.24513 -0.09816 -0.70281 0.31877 -0.14191
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.01475 -0.22733 -0.31686 0.02965 0.19181
|
|
55 6D+2 0.56894 -0.36012 0.20407 -0.55077 0.21110
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.02941 0.05056 0.05360 0.07402 0.03376
|
|
58 2S 0.11204 0.65591 0.14210 0.33741 0.47232
|
|
59 3S -0.14605 -1.11038 -1.97588 -5.08044 -2.61943
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.39902 -0.31285 0.15118 -0.28753 0.08865
|
|
62 4PZ 0.00815 0.30129 -0.36798 -0.56051 -0.35683
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 2.43503 -1.36001 0.41448 -0.52106 -0.21948
|
|
65 5PZ -1.82017 0.11035 -0.94601 -2.47481 -1.54175
|
|
66 6D 0 -0.24513 0.09816 -0.70281 -0.31877 -0.14191
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.01475 -0.22733 0.31686 0.02965 -0.19181
|
|
69 6D+2 -0.56894 0.36012 0.20407 0.55077 0.21110
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.00000 0.00000 -0.26397 0.00000 0.30941
|
|
72 2S 0.00000 0.00000 -0.01065 0.00000 -0.25156
|
|
73 3PX 0.00000 0.00000 -0.06398 0.00000 -0.20569
|
|
74 3PY 0.25462 -0.27885 0.00000 -0.01918 0.00000
|
|
75 3PZ 0.00000 0.00000 -0.12014 0.00000 -0.11365
|
|
76 7 H 1S 0.00000 0.00000 -0.26397 0.00000 0.30941
|
|
77 2S 0.00000 0.00000 -0.01065 0.00000 -0.25156
|
|
78 3PX 0.00000 0.00000 0.06398 0.00000 0.20569
|
|
79 3PY 0.25462 -0.27885 0.00000 -0.01918 0.00000
|
|
80 3PZ 0.00000 0.00000 -0.12014 0.00000 -0.11365
|
|
81 8 H 1S -0.00866 -0.06425 -0.09532 0.02576 -0.06554
|
|
82 2S -0.19598 0.46326 0.03854 -0.45729 0.77684
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.17532 -0.04554 -0.10978 0.31310 -0.25416
|
|
85 3PZ -0.46965 -0.15044 0.33363 -0.06900 -0.24641
|
|
86 9 H 1S 0.00866 0.06425 -0.09532 -0.02576 -0.06554
|
|
87 2S 0.19598 -0.46326 0.03854 0.45729 0.77684
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.17532 -0.04554 0.10978 0.31310 0.25416
|
|
90 3PZ 0.46965 0.15044 0.33363 0.06900 -0.24641
|
|
91 10 H 1S 0.06375 -0.08622 0.16332 -0.05603 0.02624
|
|
92 2S 0.00836 0.30052 -0.19205 0.65348 -0.47704
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY -0.15905 0.02561 -0.10828 -0.29711 0.36069
|
|
95 3PZ -0.20539 0.16856 -0.16235 0.22067 -0.07570
|
|
96 11 H 1S -0.06375 0.08622 0.16332 0.05603 0.02624
|
|
97 2S -0.00836 -0.30052 -0.19205 -0.65348 -0.47704
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY -0.15905 0.02561 0.10828 -0.29711 -0.36069
|
|
100 3PZ 0.20539 -0.16856 -0.16235 -0.22067 -0.07570
|
|
86 87 88 89 90
|
|
(B1)--V (A1)--V (A2)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 2.37640 2.42452 2.46676 2.50439 2.55543
|
|
1 1 C 1S 0.00000 -0.03625 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.17604 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 1.46229 0.00000 0.00000 0.00000
|
|
4 4PX 0.63317 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
6 4PZ 0.00000 0.10195 0.00000 0.00000 0.00000
|
|
7 5PX 0.49591 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.11994 0.00000
|
|
9 5PZ 0.00000 0.37368 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.58402 0.00000 0.00000 0.00000
|
|
11 6D+1 -0.24521 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 -0.74552 0.00000
|
|
13 6D+2 0.00000 -0.62469 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 -0.49780 0.00000 1.04546
|
|
15 2 C 1S 0.00000 0.03270 0.00000 -0.02486 0.00000
|
|
16 2S 0.00000 0.12792 0.00000 -0.10765 0.00000
|
|
17 3S 0.00000 -0.95514 0.00000 0.92969 0.00000
|
|
18 4PX -0.07852 0.00000 -0.06855 0.00000 -0.10400
|
|
19 4PY 0.00000 0.27937 0.00000 0.35533 0.00000
|
|
20 4PZ 0.00000 0.13060 0.00000 -0.31324 0.00000
|
|
21 5PX -0.02623 0.00000 -0.07973 0.00000 0.03335
|
|
22 5PY 0.00000 0.31010 0.00000 0.16599 0.00000
|
|
23 5PZ 0.00000 -0.02868 0.00000 -0.55644 0.00000
|
|
24 6D 0 0.00000 -0.46516 0.00000 0.62654 0.00000
|
|
25 6D+1 0.14473 0.00000 0.62937 0.00000 -0.37514
|
|
26 6D-1 0.00000 0.06252 0.00000 0.18023 0.00000
|
|
27 6D+2 0.00000 0.17938 0.00000 0.03158 0.00000
|
|
28 6D-2 0.66123 0.00000 0.30797 0.00000 0.51364
|
|
29 3 C 1S 0.00000 0.03270 0.00000 0.02486 0.00000
|
|
30 2S 0.00000 0.12792 0.00000 0.10765 0.00000
|
|
31 3S 0.00000 -0.95514 0.00000 -0.92969 0.00000
|
|
32 4PX -0.07852 0.00000 0.06855 0.00000 0.10400
|
|
33 4PY 0.00000 -0.27937 0.00000 0.35533 0.00000
|
|
34 4PZ 0.00000 0.13060 0.00000 0.31324 0.00000
|
|
35 5PX -0.02623 0.00000 0.07973 0.00000 -0.03335
|
|
36 5PY 0.00000 -0.31010 0.00000 0.16599 0.00000
|
|
37 5PZ 0.00000 -0.02868 0.00000 0.55644 0.00000
|
|
38 6D 0 0.00000 -0.46516 0.00000 -0.62654 0.00000
|
|
39 6D+1 0.14473 0.00000 -0.62937 0.00000 0.37514
|
|
40 6D-1 0.00000 -0.06252 0.00000 0.18023 0.00000
|
|
41 6D+2 0.00000 0.17938 0.00000 -0.03158 0.00000
|
|
42 6D-2 -0.66123 0.00000 0.30797 0.00000 0.51364
|
|
43 4 C 1S 0.00000 -0.00541 0.00000 0.00324 0.00000
|
|
44 2S 0.00000 0.15045 0.00000 -0.74306 0.00000
|
|
45 3S 0.00000 0.50452 0.00000 -0.59939 0.00000
|
|
46 4PX 0.02952 0.00000 0.12792 0.00000 0.02784
|
|
47 4PY 0.00000 0.27079 0.00000 -0.16370 0.00000
|
|
48 4PZ 0.00000 0.15239 0.00000 -0.01157 0.00000
|
|
49 5PX -0.01083 0.00000 0.12280 0.00000 -0.05703
|
|
50 5PY 0.00000 -0.04168 0.00000 -0.63490 0.00000
|
|
51 5PZ 0.00000 0.29304 0.00000 -0.13457 0.00000
|
|
52 6D 0 0.00000 -0.00861 0.00000 0.06219 0.00000
|
|
53 6D+1 0.32672 0.00000 0.83406 0.00000 0.13095
|
|
54 6D-1 0.00000 0.06940 0.00000 -0.30154 0.00000
|
|
55 6D+2 0.00000 -0.19009 0.00000 0.39327 0.00000
|
|
56 6D-2 -0.11807 0.00000 -0.16072 0.00000 -0.57981
|
|
57 5 C 1S 0.00000 -0.00541 0.00000 -0.00324 0.00000
|
|
58 2S 0.00000 0.15045 0.00000 0.74306 0.00000
|
|
59 3S 0.00000 0.50452 0.00000 0.59939 0.00000
|
|
60 4PX 0.02952 0.00000 -0.12792 0.00000 -0.02784
|
|
61 4PY 0.00000 -0.27079 0.00000 -0.16370 0.00000
|
|
62 4PZ 0.00000 0.15239 0.00000 0.01157 0.00000
|
|
63 5PX -0.01083 0.00000 -0.12280 0.00000 0.05703
|
|
64 5PY 0.00000 0.04168 0.00000 -0.63490 0.00000
|
|
65 5PZ 0.00000 0.29304 0.00000 0.13457 0.00000
|
|
66 6D 0 0.00000 -0.00861 0.00000 -0.06219 0.00000
|
|
67 6D+1 0.32672 0.00000 -0.83406 0.00000 -0.13095
|
|
68 6D-1 0.00000 -0.06940 0.00000 -0.30154 0.00000
|
|
69 6D+2 0.00000 -0.19009 0.00000 -0.39327 0.00000
|
|
70 6D-2 0.11807 0.00000 -0.16072 0.00000 -0.57981
|
|
71 6 H 1S 0.16490 -0.15494 0.00000 0.00000 0.00000
|
|
72 2S 0.43327 -0.27998 0.00000 0.00000 0.00000
|
|
73 3PX 0.29638 -0.58169 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.00000 -0.22104 0.31077 0.48373
|
|
75 3PZ -0.46431 -0.44988 0.00000 0.00000 0.00000
|
|
76 7 H 1S -0.16490 -0.15494 0.00000 0.00000 0.00000
|
|
77 2S -0.43327 -0.27998 0.00000 0.00000 0.00000
|
|
78 3PX 0.29638 0.58169 0.00000 0.00000 0.00000
|
|
79 3PY 0.00000 0.00000 0.22104 0.31077 -0.48373
|
|
80 3PZ 0.46431 -0.44988 0.00000 0.00000 0.00000
|
|
81 8 H 1S 0.00000 -0.07986 0.00000 -0.11882 0.00000
|
|
82 2S 0.00000 -0.04454 0.00000 -0.18439 0.00000
|
|
83 3PX -0.46787 0.00000 -0.28408 0.00000 -0.23396
|
|
84 3PY 0.00000 0.15745 0.00000 0.25030 0.00000
|
|
85 3PZ 0.00000 0.18495 0.00000 -0.01548 0.00000
|
|
86 9 H 1S 0.00000 -0.07986 0.00000 0.11882 0.00000
|
|
87 2S 0.00000 -0.04454 0.00000 0.18439 0.00000
|
|
88 3PX -0.46787 0.00000 0.28408 0.00000 0.23396
|
|
89 3PY 0.00000 -0.15745 0.00000 0.25030 0.00000
|
|
90 3PZ 0.00000 0.18495 0.00000 0.01548 0.00000
|
|
91 10 H 1S 0.00000 -0.06912 0.00000 0.24973 0.00000
|
|
92 2S 0.00000 0.02839 0.00000 0.34286 0.00000
|
|
93 3PX 0.24505 0.00000 0.45709 0.00000 0.30364
|
|
94 3PY 0.00000 -0.04341 0.00000 -0.13936 0.00000
|
|
95 3PZ 0.00000 -0.21795 0.00000 0.51498 0.00000
|
|
96 11 H 1S 0.00000 -0.06912 0.00000 -0.24973 0.00000
|
|
97 2S 0.00000 0.02839 0.00000 -0.34286 0.00000
|
|
98 3PX 0.24505 0.00000 -0.45709 0.00000 -0.30364
|
|
99 3PY 0.00000 0.04341 0.00000 -0.13936 0.00000
|
|
100 3PZ 0.00000 -0.21795 0.00000 -0.51498 0.00000
|
|
91 92 93 94 95
|
|
(A1)--V (A1)--V (B2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 2.61321 2.76123 2.77277 2.80350 2.89013
|
|
1 1 C 1S -0.07271 -0.00255 0.00000 0.02691 0.00486
|
|
2 2S -0.03151 0.31781 0.00000 0.07533 1.28674
|
|
3 3S 3.80664 0.02556 0.00000 -1.95358 -0.40355
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.44550 0.00000 0.00000
|
|
6 4PZ 0.50760 0.86481 0.00000 0.23193 0.33477
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 -0.03604 0.00000 0.00000
|
|
9 5PZ -1.02277 0.79883 0.00000 1.10136 0.64983
|
|
10 6D 0 -0.45817 -0.06894 0.00000 0.52705 0.23864
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.58070 0.00000 0.00000
|
|
13 6D+2 0.26069 0.78564 0.00000 0.06083 0.77764
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.05775 -0.03426 0.00486 -0.04067 -0.00102
|
|
16 2S 0.04333 -0.03031 -0.49335 -0.51081 0.37907
|
|
17 3S -3.10505 1.62039 -2.69022 1.97192 0.24773
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.47451 0.31325 -0.02155 -0.11564 -0.08741
|
|
20 4PZ -0.09281 0.34181 0.27212 0.09408 -0.09868
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 1.22076 -0.10531 1.02825 -1.08539 -0.10507
|
|
23 5PZ 0.22859 -0.18037 0.88212 -0.25187 0.36312
|
|
24 6D 0 -0.44772 -0.07731 0.14789 0.26932 0.45657
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.29843 -0.45252 0.43472 -0.24008 0.63157
|
|
27 6D+2 0.17107 -0.39388 0.34084 -0.00643 0.08112
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.05775 -0.03426 -0.00486 -0.04067 -0.00102
|
|
30 2S 0.04333 -0.03031 0.49335 -0.51081 0.37907
|
|
31 3S -3.10505 1.62039 2.69022 1.97192 0.24773
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.47451 -0.31325 -0.02155 0.11564 0.08741
|
|
34 4PZ -0.09281 0.34181 -0.27212 0.09408 -0.09868
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -1.22076 0.10531 1.02825 1.08539 0.10507
|
|
37 5PZ 0.22859 -0.18037 -0.88212 -0.25187 0.36312
|
|
38 6D 0 -0.44772 -0.07731 -0.14789 0.26932 0.45657
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.29843 0.45252 0.43472 0.24008 -0.63157
|
|
41 6D+2 0.17107 -0.39388 -0.34084 -0.00643 0.08112
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S -0.00407 0.02456 -0.10909 0.02470 -0.03023
|
|
44 2S -0.01257 0.64580 -0.68927 -0.28356 -0.69017
|
|
45 3S 1.15017 -0.74748 5.59847 -1.65790 0.48123
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.18455 -0.10839 0.05222 -0.57693 -0.01307
|
|
48 4PZ 0.39895 0.02523 -0.29636 0.58850 -0.31550
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.19392 -0.07779 -1.63719 -0.15810 0.09286
|
|
51 5PZ 0.78239 -0.37736 1.94934 -0.20867 0.16619
|
|
52 6D 0 -0.04858 0.44370 0.53719 -0.15850 -0.38416
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.10328 -0.09423 0.48957 0.47469 -0.02732
|
|
55 6D+2 -0.12801 0.33131 -0.40876 0.30641 -0.20177
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.00407 0.02456 0.10909 0.02470 -0.03023
|
|
58 2S -0.01257 0.64580 0.68927 -0.28356 -0.69017
|
|
59 3S 1.15017 -0.74748 -5.59847 -1.65790 0.48123
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY -0.18455 0.10839 0.05222 0.57693 0.01307
|
|
62 4PZ 0.39895 0.02523 0.29636 0.58850 -0.31550
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.19392 0.07779 -1.63719 0.15810 -0.09286
|
|
65 5PZ 0.78239 -0.37736 -1.94934 -0.20867 0.16619
|
|
66 6D 0 -0.04858 0.44370 -0.53719 -0.15850 -0.38416
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.10328 0.09423 0.48957 -0.47469 0.02732
|
|
69 6D+2 -0.12801 0.33131 0.40876 0.30641 -0.20177
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S -0.59383 -0.66886 0.00000 0.00703 -0.64022
|
|
72 2S -0.16905 -0.32746 0.00000 -0.19821 -0.25628
|
|
73 3PX -0.28930 -0.51469 0.00000 -0.25391 -0.57976
|
|
74 3PY 0.00000 0.00000 0.19474 0.00000 0.00000
|
|
75 3PZ 0.56782 0.42816 0.00000 -0.21665 0.39811
|
|
76 7 H 1S -0.59383 -0.66886 0.00000 0.00703 -0.64022
|
|
77 2S -0.16905 -0.32746 0.00000 -0.19821 -0.25628
|
|
78 3PX 0.28930 0.51469 0.00000 0.25391 0.57976
|
|
79 3PY 0.00000 0.00000 0.19474 0.00000 0.00000
|
|
80 3PZ 0.56782 0.42816 0.00000 -0.21665 0.39811
|
|
81 8 H 1S 0.41799 -0.45830 0.20698 0.24881 -0.15491
|
|
82 2S -0.01691 -0.22573 -0.15991 0.29028 -0.07692
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY -0.71420 0.37729 -0.18920 -0.16702 0.29829
|
|
85 3PZ 0.05884 0.37661 -0.48893 -0.09122 -0.42526
|
|
86 9 H 1S 0.41799 -0.45830 -0.20698 0.24881 -0.15491
|
|
87 2S -0.01691 -0.22573 0.15991 0.29028 -0.07692
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.71420 -0.37729 -0.18920 0.16702 -0.29829
|
|
90 3PZ 0.05884 0.37661 0.48893 -0.09122 -0.42526
|
|
91 10 H 1S 0.16493 -0.19576 -0.17671 0.96332 0.06813
|
|
92 2S 0.22665 -0.06617 0.38467 0.34519 0.00132
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY -0.21637 0.40240 0.45531 -0.43403 -0.23349
|
|
95 3PZ 0.01922 0.01032 -0.08360 0.90138 -0.04983
|
|
96 11 H 1S 0.16493 -0.19576 0.17671 0.96332 0.06813
|
|
97 2S 0.22665 -0.06617 -0.38467 0.34519 0.00132
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.21637 -0.40240 0.45531 0.43403 0.23349
|
|
100 3PZ 0.01922 0.01032 0.08360 0.90138 -0.04983
|
|
96 97 98 99 100
|
|
(B1)--V (B2)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 2.91337 2.94123 2.97511 3.30619 3.62343
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01042 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.05521 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.45177 0.00000
|
|
4 4PX 1.20054 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 -0.07407 -0.47036 0.00000 -0.15621
|
|
6 4PZ 0.00000 0.00000 0.00000 0.04428 0.00000
|
|
7 5PX 1.16982 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.05661 0.37065 0.00000 0.11682
|
|
9 5PZ 0.00000 0.00000 0.00000 0.05827 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 -0.86109 0.00000
|
|
11 6D+1 1.63711 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.03162 0.46297 0.00000 -0.05249
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.33433 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.03315 -0.04865 -0.02775 0.04274
|
|
16 2S 0.00000 -0.20007 -0.65497 0.32572 -0.04145
|
|
17 3S 0.00000 -1.06070 1.53121 1.44086 -2.07847
|
|
18 4PX 0.05538 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 -0.78568 0.07858 0.43560 -0.19939
|
|
20 4PZ 0.00000 -0.23140 0.51362 0.10167 -0.17232
|
|
21 5PX -0.11251 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 -0.25995 -0.33461 0.13236 0.43534
|
|
23 5PZ 0.00000 -0.02993 -0.92433 -0.18263 0.33265
|
|
24 6D 0 0.00000 0.23640 -0.25304 -0.72167 0.45733
|
|
25 6D+1 -0.12728 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.38283 -0.76282 0.73370 -0.79987
|
|
27 6D+2 0.00000 0.61144 -0.22406 -0.90706 0.71331
|
|
28 6D-2 -0.37132 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.00000 -0.03315 0.04865 -0.02775 -0.04274
|
|
30 2S 0.00000 0.20007 0.65497 0.32572 0.04145
|
|
31 3S 0.00000 1.06070 -1.53121 1.44086 2.07847
|
|
32 4PX 0.05538 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.00000 -0.78568 0.07858 -0.43560 -0.19939
|
|
34 4PZ 0.00000 0.23140 -0.51362 0.10167 0.17232
|
|
35 5PX -0.11251 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 -0.25995 -0.33461 -0.13236 0.43534
|
|
37 5PZ 0.00000 0.02993 0.92433 -0.18263 -0.33265
|
|
38 6D 0 0.00000 -0.23640 0.25304 -0.72167 -0.45733
|
|
39 6D+1 -0.12728 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 -0.38283 -0.76282 -0.73370 -0.79987
|
|
41 6D+2 0.00000 -0.61144 0.22406 -0.90706 -0.71331
|
|
42 6D-2 0.37132 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.00000 0.01994 0.02486 0.03128 -0.05665
|
|
44 2S 0.00000 -0.11657 0.04827 -0.10184 0.15217
|
|
45 3S 0.00000 -0.57681 -1.40175 -1.08157 3.16897
|
|
46 4PX -0.04202 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 -0.38650 0.45510 -0.00527 0.27474
|
|
48 4PZ 0.00000 0.38388 0.43343 0.34257 -0.30675
|
|
49 5PX -0.02537 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 0.07247 -0.37452 -0.16055 -0.43073
|
|
51 5PZ 0.00000 0.28253 -1.05104 -0.13232 0.57088
|
|
52 6D 0 0.00000 -0.31324 0.93369 -0.58127 0.80458
|
|
53 6D+1 -0.16382 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.31214 0.46200 0.59793 -1.56885
|
|
55 6D+2 0.00000 0.10325 0.62465 0.04631 -0.19956
|
|
56 6D-2 0.03324 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.00000 -0.01994 -0.02486 0.03128 0.05665
|
|
58 2S 0.00000 0.11657 -0.04827 -0.10184 -0.15217
|
|
59 3S 0.00000 0.57681 1.40175 -1.08157 -3.16897
|
|
60 4PX -0.04202 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 -0.38650 0.45510 0.00527 0.27474
|
|
62 4PZ 0.00000 -0.38388 -0.43343 0.34257 0.30675
|
|
63 5PX -0.02537 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.07247 -0.37452 0.16055 -0.43073
|
|
65 5PZ 0.00000 -0.28253 1.05104 -0.13232 -0.57088
|
|
66 6D 0 0.00000 0.31324 -0.93369 -0.58127 -0.80458
|
|
67 6D+1 -0.16382 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.31214 0.46200 -0.59793 -1.56885
|
|
69 6D+2 0.00000 -0.10325 -0.62465 0.04631 0.19956
|
|
70 6D-2 -0.03324 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 1.39222 0.00000 0.00000 0.18619 0.00000
|
|
72 2S 0.57521 0.00000 0.00000 0.02703 0.00000
|
|
73 3PX 0.88824 0.00000 0.00000 0.24539 0.00000
|
|
74 3PY 0.00000 0.02969 -0.13777 0.00000 0.07908
|
|
75 3PZ -0.62605 0.00000 0.00000 0.14013 0.00000
|
|
76 7 H 1S -1.39222 0.00000 0.00000 0.18619 0.00000
|
|
77 2S -0.57521 0.00000 0.00000 0.02703 0.00000
|
|
78 3PX 0.88824 0.00000 0.00000 -0.24539 0.00000
|
|
79 3PY 0.00000 0.02969 -0.13777 0.00000 0.07908
|
|
80 3PZ 0.62605 0.00000 0.00000 0.14013 0.00000
|
|
81 8 H 1S 0.00000 1.07354 0.04952 -1.27303 0.94608
|
|
82 2S 0.00000 0.38999 0.09871 -0.24158 0.03377
|
|
83 3PX 0.22579 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00000 -0.90834 -0.16215 0.79782 -0.60962
|
|
85 3PZ 0.00000 -0.28982 0.39611 0.29685 -0.05258
|
|
86 9 H 1S 0.00000 -1.07354 -0.04952 -1.27303 -0.94608
|
|
87 2S 0.00000 -0.38999 -0.09871 -0.24158 -0.03377
|
|
88 3PX 0.22579 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 -0.90834 -0.16215 -0.79782 -0.60962
|
|
90 3PZ 0.00000 0.28982 -0.39611 0.29685 0.05258
|
|
91 10 H 1S 0.00000 0.65846 0.09685 0.77037 -1.50396
|
|
92 2S 0.00000 0.25407 -0.10568 0.13601 -0.06889
|
|
93 3PX -0.05948 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00000 -0.36466 0.44927 -0.42614 0.53243
|
|
95 3PZ 0.00000 0.47169 0.46856 0.33600 -0.78534
|
|
96 11 H 1S 0.00000 -0.65846 -0.09685 0.77037 1.50396
|
|
97 2S 0.00000 -0.25407 0.10568 0.13601 0.06889
|
|
98 3PX -0.05948 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.00000 -0.36466 0.44927 0.42614 0.53243
|
|
100 3PZ 0.00000 -0.47169 -0.46856 0.33600 0.78534
|
|
Beta Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B2)--O
|
|
Eigenvalues -- -11.23255 -11.22949 -11.22885 -11.22708 -11.22700
|
|
1 1 C 1S 0.99264 -0.04902 0.00000 -0.08364 0.00000
|
|
2 2S 0.01919 -0.00104 0.00000 -0.00170 0.00000
|
|
3 3S -0.01212 0.00156 0.00000 0.00453 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00002 0.00000 0.00007
|
|
6 4PZ 0.00014 -0.00001 0.00000 0.00005 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00038 0.00000 0.00033
|
|
9 5PZ 0.00164 -0.00073 0.00000 -0.00199 0.00000
|
|
10 6D 0 0.00011 0.00002 0.00000 -0.00031 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00007 0.00000 0.00030
|
|
13 6D+2 0.00038 0.00009 0.00000 0.00023 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.06718 0.23497 0.33741 0.66149 0.61922
|
|
16 2S 0.00114 0.00396 0.00599 0.01229 0.01140
|
|
17 3S 0.00222 -0.00057 -0.00167 -0.00798 -0.00649
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.00009 0.00004 0.00007 0.00006 0.00003
|
|
20 4PZ 0.00012 0.00005 0.00004 0.00003 0.00015
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY -0.00121 0.00000 0.00006 0.00207 0.00131
|
|
23 5PZ 0.00107 -0.00094 -0.00034 0.00065 0.00114
|
|
24 6D 0 0.00009 0.00005 0.00003 -0.00001 0.00001
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00023 -0.00002 0.00001 0.00039 0.00040
|
|
27 6D+2 0.00016 0.00006 0.00010 -0.00057 -0.00058
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.06718 0.23497 -0.33741 0.66149 -0.61922
|
|
30 2S 0.00114 0.00396 -0.00599 0.01229 -0.01140
|
|
31 3S 0.00222 -0.00057 0.00167 -0.00798 0.00649
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.00009 -0.00004 0.00007 -0.00006 0.00003
|
|
34 4PZ 0.00012 0.00005 -0.00004 0.00003 -0.00015
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00121 0.00000 0.00006 -0.00207 0.00131
|
|
37 5PZ 0.00107 -0.00094 0.00034 0.00065 -0.00114
|
|
38 6D 0 0.00009 0.00005 -0.00003 -0.00001 -0.00001
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.00023 0.00002 0.00001 -0.00039 0.00040
|
|
41 6D+2 0.00016 0.00006 -0.00010 -0.00057 0.00058
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.01273 0.66380 0.61912 -0.23747 -0.33771
|
|
44 2S -0.00005 0.01192 0.01127 -0.00463 -0.00649
|
|
45 3S 0.00044 -0.00426 -0.00568 0.00383 0.00567
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY -0.00002 -0.00004 -0.00004 0.00006 0.00004
|
|
48 4PZ -0.00010 -0.00015 -0.00014 0.00006 0.00001
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00017 -0.00017 0.00139 -0.00007 -0.00041
|
|
51 5PZ 0.00027 -0.00047 -0.00023 0.00157 0.00178
|
|
52 6D 0 0.00005 0.00035 0.00029 -0.00036 -0.00040
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.00005 -0.00014 -0.00034 0.00017 0.00053
|
|
55 6D+2 -0.00006 0.00005 -0.00041 0.00010 0.00045
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.01273 0.66380 -0.61912 -0.23747 0.33771
|
|
58 2S -0.00005 0.01192 -0.01127 -0.00463 0.00649
|
|
59 3S 0.00044 -0.00426 0.00568 0.00383 -0.00567
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00002 0.00004 -0.00004 -0.00006 0.00004
|
|
62 4PZ -0.00010 -0.00015 0.00014 0.00006 -0.00001
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY -0.00017 0.00017 0.00139 0.00007 -0.00041
|
|
65 5PZ 0.00027 -0.00047 0.00023 0.00157 -0.00178
|
|
66 6D 0 0.00005 0.00035 -0.00029 -0.00036 0.00040
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00005 0.00014 -0.00034 -0.00017 0.00053
|
|
69 6D+2 -0.00006 0.00005 0.00041 0.00010 -0.00045
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.00011 -0.00010 0.00000 -0.00017 0.00000
|
|
72 2S 0.00122 0.00029 0.00000 0.00050 0.00000
|
|
73 3PX -0.00044 0.00006 0.00000 0.00014 0.00000
|
|
74 3PY 0.00000 0.00000 0.00005 0.00000 0.00009
|
|
75 3PZ 0.00018 0.00000 0.00000 -0.00001 0.00000
|
|
76 7 H 1S 0.00011 -0.00010 0.00000 -0.00017 0.00000
|
|
77 2S 0.00122 0.00029 0.00000 0.00050 0.00000
|
|
78 3PX 0.00044 -0.00006 0.00000 -0.00014 0.00000
|
|
79 3PY 0.00000 0.00000 0.00005 0.00000 0.00009
|
|
80 3PZ 0.00018 0.00000 0.00000 -0.00001 0.00000
|
|
81 8 H 1S -0.00010 -0.00001 -0.00006 -0.00058 -0.00062
|
|
82 2S 0.00018 0.00045 0.00043 0.00024 0.00033
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00006 0.00001 0.00008 0.00048 0.00051
|
|
85 3PZ -0.00014 0.00001 0.00000 0.00014 0.00008
|
|
86 9 H 1S -0.00010 -0.00001 0.00006 -0.00058 0.00062
|
|
87 2S 0.00018 0.00045 -0.00043 0.00024 -0.00033
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY -0.00006 -0.00001 0.00008 -0.00048 0.00051
|
|
90 3PZ -0.00014 0.00001 0.00000 0.00014 -0.00008
|
|
91 10 H 1S -0.00007 -0.00038 -0.00048 0.00033 0.00054
|
|
92 2S 0.00015 0.00085 0.00051 0.00012 0.00001
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00000 0.00025 0.00024 -0.00021 -0.00025
|
|
95 3PZ -0.00001 -0.00021 -0.00040 0.00017 0.00038
|
|
96 11 H 1S -0.00007 -0.00038 0.00048 0.00033 -0.00054
|
|
97 2S 0.00015 0.00085 -0.00051 0.00012 -0.00001
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.00000 -0.00025 0.00024 0.00021 -0.00025
|
|
100 3PZ -0.00001 -0.00021 0.00040 0.00017 -0.00038
|
|
6 7 8 9 10
|
|
(A1)--O (B2)--O (A1)--O (A1)--O (B2)--O
|
|
Eigenvalues -- -1.14913 -0.96182 -0.95402 -0.75284 -0.72509
|
|
1 1 C 1S -0.09174 0.00000 -0.14164 0.07406 0.00000
|
|
2 2S 0.18461 0.00000 0.28841 -0.15390 0.00000
|
|
3 3S 0.07470 0.00000 0.14241 -0.13618 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.10841 0.00000 0.00000 -0.18226
|
|
6 4PZ -0.07185 0.00000 0.01112 -0.12243 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.04040 0.00000 0.00000 -0.06511
|
|
9 5PZ -0.00210 0.00000 0.01862 -0.04065 0.00000
|
|
10 6D 0 0.00512 0.00000 -0.00298 -0.00012 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.02115 0.00000 0.00000 0.01554
|
|
13 6D+2 -0.01139 0.00000 -0.00584 -0.01236 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.09659 -0.12389 -0.02311 -0.08488 0.05970
|
|
16 2S 0.18739 0.24151 0.04147 0.17497 -0.12056
|
|
17 3S 0.12680 0.17597 0.07758 0.14165 -0.15006
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.07483 -0.00227 -0.03512 0.09569 -0.04181
|
|
20 4PZ -0.03427 -0.06848 0.13340 -0.05252 -0.17470
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY -0.02769 -0.02600 -0.04961 0.01900 0.02430
|
|
23 5PZ -0.00179 -0.02641 0.03903 -0.01244 -0.04850
|
|
24 6D 0 0.00743 0.01318 -0.00484 -0.00095 0.00731
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.00032 0.00397 -0.02069 0.00799 0.00406
|
|
27 6D+2 -0.00896 -0.00150 -0.00926 -0.00234 0.00807
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S -0.09659 0.12389 -0.02311 -0.08488 -0.05970
|
|
30 2S 0.18739 -0.24151 0.04147 0.17497 0.12056
|
|
31 3S 0.12680 -0.17597 0.07758 0.14165 0.15006
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.07483 -0.00227 0.03512 -0.09569 -0.04181
|
|
34 4PZ -0.03427 0.06848 0.13340 -0.05252 0.17470
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.02769 -0.02600 0.04961 -0.01900 0.02430
|
|
37 5PZ -0.00179 0.02641 0.03903 -0.01244 0.04850
|
|
38 6D 0 0.00743 -0.01318 -0.00484 -0.00095 -0.00731
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00032 0.00397 0.02069 -0.00799 0.00406
|
|
41 6D+2 -0.00896 0.00150 -0.00926 -0.00234 -0.00807
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S -0.09886 -0.08682 0.09837 0.04240 -0.08522
|
|
44 2S 0.19448 0.17047 -0.19329 -0.08831 0.17122
|
|
45 3S 0.10441 0.10387 -0.14818 -0.07559 0.21310
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY -0.04238 0.09313 0.05281 0.12785 0.10573
|
|
48 4PZ 0.07296 0.08493 0.02050 0.16489 -0.06486
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.00711 0.02354 0.03396 0.05174 -0.00316
|
|
51 5PZ 0.00875 0.02670 -0.01549 0.04593 0.01363
|
|
52 6D 0 0.00454 0.01687 0.00562 0.01005 0.00751
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00277 0.01088 -0.00285 0.00519 -0.00764
|
|
55 6D+2 -0.00976 0.00584 0.01317 0.00954 0.00241
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.09886 0.08682 0.09837 0.04240 0.08522
|
|
58 2S 0.19448 -0.17047 -0.19329 -0.08831 -0.17122
|
|
59 3S 0.10441 -0.10387 -0.14818 -0.07559 -0.21310
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.04238 0.09313 -0.05281 -0.12785 0.10573
|
|
62 4PZ 0.07296 -0.08493 0.02050 0.16489 0.06486
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00711 0.02354 -0.03396 -0.05174 -0.00316
|
|
65 5PZ 0.00875 -0.02670 -0.01549 0.04593 -0.01363
|
|
66 6D 0 0.00454 -0.01687 0.00562 0.01005 -0.00751
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.00277 0.01088 0.00285 -0.00519 -0.00764
|
|
69 6D+2 -0.00976 -0.00584 0.01317 0.00954 -0.00241
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.05844 0.00000 0.14637 -0.14087 0.00000
|
|
72 2S -0.00274 0.00000 0.01199 -0.03183 0.00000
|
|
73 3PX 0.00715 0.00000 0.01649 -0.01360 0.00000
|
|
74 3PY 0.00000 0.00165 0.00000 0.00000 -0.00314
|
|
75 3PZ -0.00699 0.00000 -0.01079 0.00610 0.00000
|
|
76 7 H 1S 0.05844 0.00000 0.14637 -0.14087 0.00000
|
|
77 2S -0.00274 0.00000 0.01199 -0.03183 0.00000
|
|
78 3PX -0.00715 0.00000 -0.01649 0.01360 0.00000
|
|
79 3PY 0.00000 0.00165 0.00000 0.00000 -0.00314
|
|
80 3PZ -0.00699 0.00000 -0.01079 0.00610 0.00000
|
|
81 8 H 1S 0.04471 0.11646 0.02780 0.16512 -0.14946
|
|
82 2S 0.00446 0.02187 0.01446 0.04072 -0.04894
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY -0.00707 -0.01483 -0.00353 -0.01599 0.01338
|
|
85 3PZ -0.00273 -0.00597 0.00203 -0.00608 0.00144
|
|
86 9 H 1S 0.04471 -0.11646 0.02780 0.16512 0.14946
|
|
87 2S 0.00446 -0.02187 0.01446 0.04072 0.04894
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00707 -0.01483 0.00353 0.01599 0.01338
|
|
90 3PZ -0.00273 0.00597 0.00203 -0.00608 -0.00144
|
|
91 10 H 1S 0.04638 0.08080 -0.09634 -0.10141 0.19822
|
|
92 2S -0.00055 0.01082 -0.01904 -0.02670 0.06428
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY -0.00483 -0.00405 0.00886 0.00843 -0.00962
|
|
95 3PZ 0.00702 0.01143 -0.00931 -0.00622 0.01572
|
|
96 11 H 1S 0.04638 -0.08080 -0.09634 -0.10141 -0.19822
|
|
97 2S -0.00055 -0.01082 -0.01904 -0.02670 -0.06428
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.00483 -0.00405 -0.00886 -0.00843 -0.00962
|
|
100 3PZ 0.00702 -0.01143 -0.00931 -0.00622 -0.01572
|
|
11 12 13 14 15
|
|
(A1)--O (B1)--O (B2)--O (A1)--O (A1)--O
|
|
Eigenvalues -- -0.69271 -0.59113 -0.55703 -0.52340 -0.50476
|
|
1 1 C 1S -0.00486 0.00000 0.00000 -0.00722 0.02603
|
|
2 2S 0.00587 0.00000 0.00000 0.01264 -0.06292
|
|
3 3S -0.00156 0.00000 0.00000 -0.00527 -0.11448
|
|
4 4PX 0.00000 0.38774 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.02824 0.00000 0.00000
|
|
6 4PZ 0.16456 0.00000 0.00000 0.20707 0.31829
|
|
7 5PX 0.00000 0.16409 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00039 0.00000 0.00000
|
|
9 5PZ 0.06766 0.00000 0.00000 0.10964 0.17291
|
|
10 6D 0 -0.01373 0.00000 0.00000 0.01391 -0.00241
|
|
11 6D+1 0.00000 0.01184 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.01376 0.00000 0.00000
|
|
13 6D+2 0.00312 0.00000 0.00000 0.02561 0.01606
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.01598 0.00000 -0.02316 0.00924 0.01043
|
|
16 2S 0.02549 0.00000 0.05521 -0.02036 -0.02817
|
|
17 3S 0.05727 0.00000 0.06816 -0.02287 -0.02177
|
|
18 4PX 0.00000 0.13143 0.00000 0.00000 0.00000
|
|
19 4PY 0.20754 0.00000 -0.20911 -0.04500 0.15655
|
|
20 4PZ 0.05608 0.00000 -0.18541 -0.25777 -0.08532
|
|
21 5PX 0.00000 0.07011 0.00000 0.00000 0.00000
|
|
22 5PY 0.05865 0.00000 -0.08796 -0.02947 0.05687
|
|
23 5PZ 0.01294 0.00000 -0.07341 -0.11072 -0.02675
|
|
24 6D 0 0.00415 0.00000 0.00880 0.02302 0.00231
|
|
25 6D+1 0.00000 0.00470 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.00355 0.00000 0.00520 -0.00296 0.02467
|
|
27 6D+2 0.00628 0.00000 0.00635 0.01535 0.00487
|
|
28 6D-2 0.00000 -0.01518 0.00000 0.00000 0.00000
|
|
29 3 C 1S -0.01598 0.00000 0.02316 0.00924 0.01043
|
|
30 2S 0.02549 0.00000 -0.05521 -0.02036 -0.02817
|
|
31 3S 0.05727 0.00000 -0.06816 -0.02287 -0.02177
|
|
32 4PX 0.00000 0.13143 0.00000 0.00000 0.00000
|
|
33 4PY -0.20754 0.00000 -0.20911 0.04500 -0.15655
|
|
34 4PZ 0.05608 0.00000 0.18541 -0.25777 -0.08532
|
|
35 5PX 0.00000 0.07011 0.00000 0.00000 0.00000
|
|
36 5PY -0.05865 0.00000 -0.08796 0.02947 -0.05687
|
|
37 5PZ 0.01294 0.00000 0.07341 -0.11072 -0.02675
|
|
38 6D 0 0.00415 0.00000 -0.00880 0.02302 0.00231
|
|
39 6D+1 0.00000 0.00470 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00355 0.00000 0.00520 0.00296 -0.02467
|
|
41 6D+2 0.00628 0.00000 -0.00635 0.01535 0.00487
|
|
42 6D-2 0.00000 0.01518 0.00000 0.00000 0.00000
|
|
43 4 C 1S -0.01200 0.00000 -0.00793 -0.00776 -0.02275
|
|
44 2S 0.01809 0.00000 0.02414 0.01449 0.05568
|
|
45 3S 0.02870 0.00000 -0.01083 -0.00853 0.06648
|
|
46 4PX 0.00000 0.09145 0.00000 0.00000 0.00000
|
|
47 4PY 0.13706 0.00000 -0.02448 0.27503 -0.23870
|
|
48 4PZ -0.17381 0.00000 0.27156 0.15904 0.12287
|
|
49 5PX 0.00000 0.04392 0.00000 0.00000 0.00000
|
|
50 5PY 0.04215 0.00000 -0.01188 0.11432 -0.10047
|
|
51 5PZ -0.05776 0.00000 0.08128 0.05941 0.05873
|
|
52 6D 0 -0.00184 0.00000 0.00950 0.01400 -0.01958
|
|
53 6D+1 0.00000 0.00966 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00786 0.00000 0.02163 -0.00227 0.01093
|
|
55 6D+2 0.00183 0.00000 0.00754 0.01155 -0.01203
|
|
56 6D-2 0.00000 -0.00220 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.01200 0.00000 0.00793 -0.00776 -0.02275
|
|
58 2S 0.01809 0.00000 -0.02414 0.01449 0.05568
|
|
59 3S 0.02870 0.00000 0.01083 -0.00853 0.06648
|
|
60 4PX 0.00000 0.09145 0.00000 0.00000 0.00000
|
|
61 4PY -0.13706 0.00000 -0.02448 -0.27503 0.23870
|
|
62 4PZ -0.17381 0.00000 -0.27156 0.15904 0.12287
|
|
63 5PX 0.00000 0.04392 0.00000 0.00000 0.00000
|
|
64 5PY -0.04215 0.00000 -0.01188 -0.11432 0.10047
|
|
65 5PZ -0.05776 0.00000 -0.08128 0.05941 0.05873
|
|
66 6D 0 -0.00184 0.00000 -0.00950 0.01400 -0.01958
|
|
67 6D+1 0.00000 0.00966 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.00786 0.00000 0.02163 0.00227 -0.01093
|
|
69 6D+2 0.00183 0.00000 -0.00754 0.01155 -0.01203
|
|
70 6D-2 0.00000 0.00220 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.08019 -0.27190 0.00000 0.12891 0.14130
|
|
72 2S 0.02454 -0.09529 0.00000 0.05827 0.06518
|
|
73 3PX 0.00782 -0.01081 0.00000 0.00894 0.01110
|
|
74 3PY 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
75 3PZ -0.00106 0.01621 0.00000 -0.00110 0.00100
|
|
76 7 H 1S 0.08019 0.27190 0.00000 0.12891 0.14130
|
|
77 2S 0.02454 0.09529 0.00000 0.05827 0.06518
|
|
78 3PX -0.00782 -0.01081 0.00000 -0.00894 -0.01110
|
|
79 3PY 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
80 3PZ -0.00106 -0.01621 0.00000 -0.00110 0.00100
|
|
81 8 H 1S 0.18156 0.00000 -0.18847 -0.13379 0.10336
|
|
82 2S 0.05054 0.00000 -0.07256 -0.05915 0.05180
|
|
83 3PX 0.00000 0.00432 0.00000 0.00000 0.00000
|
|
84 3PY -0.01574 0.00000 0.01220 0.00793 -0.00400
|
|
85 3PZ -0.00472 0.00000 -0.00030 -0.00419 -0.00722
|
|
86 9 H 1S 0.18156 0.00000 0.18847 -0.13379 0.10336
|
|
87 2S 0.05054 0.00000 0.07256 -0.05915 0.05180
|
|
88 3PX 0.00000 0.00432 0.00000 0.00000 0.00000
|
|
89 3PY 0.01574 0.00000 0.01220 -0.00793 0.00400
|
|
90 3PZ -0.00472 0.00000 0.00030 -0.00419 -0.00722
|
|
91 10 H 1S 0.18015 0.00000 -0.19909 0.03766 -0.19105
|
|
92 2S 0.04819 0.00000 -0.08642 0.01692 -0.08776
|
|
93 3PX 0.00000 0.00342 0.00000 0.00000 0.00000
|
|
94 3PY -0.00905 0.00000 0.01130 0.00494 0.00220
|
|
95 3PZ 0.01334 0.00000 -0.00570 0.00695 -0.01079
|
|
96 11 H 1S 0.18015 0.00000 0.19909 0.03766 -0.19105
|
|
97 2S 0.04819 0.00000 0.08642 0.01692 -0.08776
|
|
98 3PX 0.00000 0.00342 0.00000 0.00000 0.00000
|
|
99 3PY 0.00905 0.00000 0.01130 -0.00494 -0.00220
|
|
100 3PZ 0.01334 0.00000 0.00570 0.00695 -0.01079
|
|
16 17 18 19 20
|
|
(B2)--O (B1)--O (A2)--O (B1)--V (A1)--V
|
|
Eigenvalues -- -0.49943 -0.41031 -0.30418 0.13061 0.19480
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 -0.06359
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.02821
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 1.30497
|
|
4 4PX 0.00000 -0.17307 0.00000 -0.00561 0.00000
|
|
5 4PY 0.37148 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.11956
|
|
7 5PX 0.00000 -0.10569 0.00000 0.00593 0.00000
|
|
8 5PY 0.17971 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.31971
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00000 -0.00274
|
|
11 6D+1 0.00000 -0.02872 0.00000 -0.03903 0.00000
|
|
12 6D-1 -0.02707 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00621
|
|
14 6D-2 0.00000 0.00000 0.02696 0.00000 0.00000
|
|
15 2 C 1S -0.00393 0.00000 0.00000 0.00000 -0.03332
|
|
16 2S 0.01131 0.00000 0.00000 0.00000 0.04091
|
|
17 3S 0.04324 0.00000 0.00000 0.00000 0.54515
|
|
18 4PX 0.00000 0.17833 0.32341 0.29047 0.00000
|
|
19 4PY -0.24287 0.00000 0.00000 0.00000 0.09442
|
|
20 4PZ 0.18707 0.00000 0.00000 0.00000 0.02447
|
|
21 5PX 0.00000 0.13209 0.28288 0.51574 0.00000
|
|
22 5PY -0.12494 0.00000 0.00000 0.00000 0.36971
|
|
23 5PZ 0.07308 0.00000 0.00000 0.00000 0.10271
|
|
24 6D 0 0.01279 0.00000 0.00000 0.00000 0.00468
|
|
25 6D+1 0.00000 -0.02786 -0.01852 0.00948 0.00000
|
|
26 6D-1 -0.02479 0.00000 0.00000 0.00000 -0.00010
|
|
27 6D+2 0.00376 0.00000 0.00000 0.00000 -0.00631
|
|
28 6D-2 0.00000 -0.00525 -0.00694 0.00251 0.00000
|
|
29 3 C 1S 0.00393 0.00000 0.00000 0.00000 -0.03332
|
|
30 2S -0.01131 0.00000 0.00000 0.00000 0.04091
|
|
31 3S -0.04324 0.00000 0.00000 0.00000 0.54515
|
|
32 4PX 0.00000 0.17833 -0.32341 0.29047 0.00000
|
|
33 4PY -0.24287 0.00000 0.00000 0.00000 -0.09442
|
|
34 4PZ -0.18707 0.00000 0.00000 0.00000 0.02447
|
|
35 5PX 0.00000 0.13209 -0.28288 0.51574 0.00000
|
|
36 5PY -0.12494 0.00000 0.00000 0.00000 -0.36971
|
|
37 5PZ -0.07308 0.00000 0.00000 0.00000 0.10271
|
|
38 6D 0 -0.01279 0.00000 0.00000 0.00000 0.00468
|
|
39 6D+1 0.00000 -0.02786 0.01852 0.00948 0.00000
|
|
40 6D-1 -0.02479 0.00000 0.00000 0.00000 0.00010
|
|
41 6D+2 -0.00376 0.00000 0.00000 0.00000 -0.00631
|
|
42 6D-2 0.00000 0.00525 -0.00694 -0.00251 0.00000
|
|
43 4 C 1S -0.01211 0.00000 0.00000 0.00000 -0.03177
|
|
44 2S 0.02513 0.00000 0.00000 0.00000 0.03858
|
|
45 3S 0.01831 0.00000 0.00000 0.00000 0.61141
|
|
46 4PX 0.00000 0.29535 0.23762 -0.20696 0.00000
|
|
47 4PY -0.00639 0.00000 0.00000 0.00000 0.04524
|
|
48 4PZ -0.11691 0.00000 0.00000 0.00000 -0.06920
|
|
49 5PX 0.00000 0.20417 0.20962 -0.36754 0.00000
|
|
50 5PY 0.00056 0.00000 0.00000 0.00000 0.14199
|
|
51 5PZ -0.06650 0.00000 0.00000 0.00000 -0.21306
|
|
52 6D 0 0.00928 0.00000 0.00000 0.00000 0.00221
|
|
53 6D+1 0.00000 0.01766 0.02331 0.02529 0.00000
|
|
54 6D-1 -0.02589 0.00000 0.00000 0.00000 0.00345
|
|
55 6D+2 0.00660 0.00000 0.00000 0.00000 -0.00608
|
|
56 6D-2 0.00000 -0.01250 0.01956 0.02129 0.00000
|
|
57 5 C 1S 0.01211 0.00000 0.00000 0.00000 -0.03177
|
|
58 2S -0.02513 0.00000 0.00000 0.00000 0.03858
|
|
59 3S -0.01831 0.00000 0.00000 0.00000 0.61141
|
|
60 4PX 0.00000 0.29535 -0.23762 -0.20696 0.00000
|
|
61 4PY -0.00639 0.00000 0.00000 0.00000 -0.04524
|
|
62 4PZ 0.11691 0.00000 0.00000 0.00000 -0.06920
|
|
63 5PX 0.00000 0.20417 -0.20962 -0.36754 0.00000
|
|
64 5PY 0.00056 0.00000 0.00000 0.00000 -0.14199
|
|
65 5PZ 0.06650 0.00000 0.00000 0.00000 -0.21306
|
|
66 6D 0 -0.00928 0.00000 0.00000 0.00000 0.00221
|
|
67 6D+1 0.00000 0.01766 -0.02331 0.02529 0.00000
|
|
68 6D-1 -0.02589 0.00000 0.00000 0.00000 -0.00345
|
|
69 6D+2 -0.00660 0.00000 0.00000 0.00000 -0.00608
|
|
70 6D-2 0.00000 0.01250 0.01956 -0.02129 0.00000
|
|
71 6 H 1S 0.00000 0.16355 0.00000 0.13940 -0.01493
|
|
72 2S 0.00000 0.09947 0.00000 0.31286 -0.80418
|
|
73 3PX 0.00000 0.00354 0.00000 0.00164 -0.01005
|
|
74 3PY 0.01046 0.00000 -0.00085 0.00000 0.00000
|
|
75 3PZ 0.00000 -0.00715 0.00000 0.00445 0.00892
|
|
76 7 H 1S 0.00000 -0.16355 0.00000 -0.13940 -0.01493
|
|
77 2S 0.00000 -0.09947 0.00000 -0.31286 -0.80418
|
|
78 3PX 0.00000 0.00354 0.00000 0.00164 0.01005
|
|
79 3PY 0.01046 0.00000 0.00085 0.00000 0.00000
|
|
80 3PZ 0.00000 0.00715 0.00000 -0.00445 0.00892
|
|
81 8 H 1S -0.16461 0.00000 0.00000 0.00000 -0.00342
|
|
82 2S -0.07272 0.00000 0.00000 0.00000 -0.84050
|
|
83 3PX 0.00000 0.00653 0.01247 0.01517 0.00000
|
|
84 3PY 0.00670 0.00000 0.00000 0.00000 0.01099
|
|
85 3PZ 0.00863 0.00000 0.00000 0.00000 0.00275
|
|
86 9 H 1S 0.16461 0.00000 0.00000 0.00000 -0.00342
|
|
87 2S 0.07272 0.00000 0.00000 0.00000 -0.84050
|
|
88 3PX 0.00000 0.00653 -0.01247 0.01517 0.00000
|
|
89 3PY 0.00670 0.00000 0.00000 0.00000 -0.01099
|
|
90 3PZ -0.00863 0.00000 0.00000 0.00000 0.00275
|
|
91 10 H 1S 0.11648 0.00000 0.00000 0.00000 -0.01922
|
|
92 2S 0.05567 0.00000 0.00000 0.00000 -0.74398
|
|
93 3PX 0.00000 0.01115 0.00894 -0.01178 0.00000
|
|
94 3PY -0.00393 0.00000 0.00000 0.00000 0.00559
|
|
95 3PZ 0.00343 0.00000 0.00000 0.00000 -0.00844
|
|
96 11 H 1S -0.11648 0.00000 0.00000 0.00000 -0.01922
|
|
97 2S -0.05567 0.00000 0.00000 0.00000 -0.74398
|
|
98 3PX 0.00000 0.01115 -0.00894 -0.01178 0.00000
|
|
99 3PY -0.00393 0.00000 0.00000 0.00000 -0.00559
|
|
100 3PZ -0.00343 0.00000 0.00000 0.00000 -0.00844
|
|
21 22 23 24 25
|
|
(A1)--V (B2)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.22828 0.23352 0.24727 0.25280 0.25591
|
|
1 1 C 1S -0.06650 0.00000 0.00000 -0.05453 0.00000
|
|
2 2S 0.02965 0.00000 0.00000 0.10458 0.00000
|
|
3 3S 1.58006 0.00000 0.00000 0.24113 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.02699 0.00000 0.00000 -0.01485
|
|
6 4PZ 0.14269 0.00000 0.00000 -0.00073 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.28147 0.00000 0.00000 -0.08453
|
|
9 5PZ 0.62125 0.00000 0.00000 0.67679 0.00000
|
|
10 6D 0 0.00542 0.00000 0.00000 -0.00005 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00137 0.00000 0.00000 -0.01991
|
|
13 6D+2 0.01792 0.00000 0.00000 0.01113 0.00000
|
|
14 6D-2 0.00000 0.00000 -0.03224 0.00000 0.00000
|
|
15 2 C 1S 0.00748 0.04187 0.00000 0.05164 -0.03554
|
|
16 2S 0.00563 -0.03830 0.00000 -0.07793 0.07259
|
|
17 3S -0.12409 -1.17856 0.00000 -0.51506 -0.03849
|
|
18 4PX 0.00000 0.00000 -0.19967 0.00000 0.00000
|
|
19 4PY 0.00160 -0.13513 0.00000 -0.08743 0.03932
|
|
20 4PZ -0.02993 -0.06070 0.00000 -0.04013 0.02332
|
|
21 5PX 0.00000 0.00000 -0.56699 0.00000 0.00000
|
|
22 5PY 0.16024 -0.73596 0.00000 -1.03433 0.84059
|
|
23 5PZ -0.18266 -0.31739 0.00000 -0.27320 0.31033
|
|
24 6D 0 -0.00010 0.00768 0.00000 0.00592 -0.01067
|
|
25 6D+1 0.00000 0.00000 -0.03045 0.00000 0.00000
|
|
26 6D-1 0.00393 -0.00712 0.00000 -0.01170 -0.00813
|
|
27 6D+2 -0.00942 0.01360 0.00000 -0.00708 -0.00185
|
|
28 6D-2 0.00000 0.00000 -0.00261 0.00000 0.00000
|
|
29 3 C 1S 0.00748 -0.04187 0.00000 0.05164 0.03554
|
|
30 2S 0.00563 0.03830 0.00000 -0.07793 -0.07259
|
|
31 3S -0.12409 1.17856 0.00000 -0.51506 0.03849
|
|
32 4PX 0.00000 0.00000 0.19967 0.00000 0.00000
|
|
33 4PY -0.00160 -0.13513 0.00000 0.08743 0.03932
|
|
34 4PZ -0.02993 0.06070 0.00000 -0.04013 -0.02332
|
|
35 5PX 0.00000 0.00000 0.56699 0.00000 0.00000
|
|
36 5PY -0.16024 -0.73596 0.00000 1.03433 0.84059
|
|
37 5PZ -0.18266 0.31739 0.00000 -0.27320 -0.31033
|
|
38 6D 0 -0.00010 -0.00768 0.00000 0.00592 0.01067
|
|
39 6D+1 0.00000 0.00000 0.03045 0.00000 0.00000
|
|
40 6D-1 -0.00393 -0.00712 0.00000 0.01170 -0.00813
|
|
41 6D+2 -0.00942 -0.01360 0.00000 -0.00708 0.00185
|
|
42 6D-2 0.00000 0.00000 -0.00261 0.00000 0.00000
|
|
43 4 C 1S 0.03282 0.02053 0.00000 -0.02420 0.05640
|
|
44 2S -0.00842 -0.01840 0.00000 0.04903 -0.12441
|
|
45 3S -0.90009 -0.64014 0.00000 0.32781 -0.04858
|
|
46 4PX 0.00000 0.00000 0.30851 0.00000 0.00000
|
|
47 4PY -0.08618 -0.03575 0.00000 0.03711 -0.03438
|
|
48 4PZ 0.11358 0.08967 0.00000 -0.03915 0.08007
|
|
49 5PX 0.00000 0.00000 0.80608 0.00000 0.00000
|
|
50 5PY -0.43266 -0.09795 0.00000 0.44561 -0.79938
|
|
51 5PZ 0.45650 0.53301 0.00000 -0.46973 1.26592
|
|
52 6D 0 -0.00584 -0.00272 0.00000 -0.00312 -0.00169
|
|
53 6D+1 0.00000 0.00000 -0.00896 0.00000 0.00000
|
|
54 6D-1 0.00627 0.00908 0.00000 -0.01234 0.00772
|
|
55 6D+2 -0.00021 0.00130 0.00000 -0.00850 -0.01314
|
|
56 6D-2 0.00000 0.00000 0.01499 0.00000 0.00000
|
|
57 5 C 1S 0.03282 -0.02053 0.00000 -0.02420 -0.05640
|
|
58 2S -0.00842 0.01840 0.00000 0.04903 0.12441
|
|
59 3S -0.90009 0.64014 0.00000 0.32781 0.04858
|
|
60 4PX 0.00000 0.00000 -0.30851 0.00000 0.00000
|
|
61 4PY 0.08618 -0.03575 0.00000 -0.03711 -0.03438
|
|
62 4PZ 0.11358 -0.08967 0.00000 -0.03915 -0.08007
|
|
63 5PX 0.00000 0.00000 -0.80608 0.00000 0.00000
|
|
64 5PY 0.43266 -0.09795 0.00000 -0.44561 -0.79938
|
|
65 5PZ 0.45650 -0.53301 0.00000 -0.46973 -1.26592
|
|
66 6D 0 -0.00584 0.00272 0.00000 -0.00312 0.00169
|
|
67 6D+1 0.00000 0.00000 0.00896 0.00000 0.00000
|
|
68 6D-1 -0.00627 0.00908 0.00000 0.01234 0.00772
|
|
69 6D+2 -0.00021 -0.00130 0.00000 -0.00850 0.01314
|
|
70 6D-2 0.00000 0.00000 0.01499 0.00000 0.00000
|
|
71 6 H 1S -0.00056 0.00000 0.00000 -0.00457 0.00000
|
|
72 2S -1.00938 0.00000 0.00000 -0.67555 0.00000
|
|
73 3PX -0.01422 0.00000 0.00000 -0.00849 0.00000
|
|
74 3PY 0.00000 -0.00192 0.01385 0.00000 -0.00050
|
|
75 3PZ 0.00848 0.00000 0.00000 -0.00415 0.00000
|
|
76 7 H 1S -0.00056 0.00000 0.00000 -0.00457 0.00000
|
|
77 2S -1.00938 0.00000 0.00000 -0.67555 0.00000
|
|
78 3PX 0.01422 0.00000 0.00000 0.00849 0.00000
|
|
79 3PY 0.00000 -0.00192 -0.01385 0.00000 -0.00050
|
|
80 3PZ 0.00848 0.00000 0.00000 -0.00415 0.00000
|
|
81 8 H 1S 0.03353 -0.01468 0.00000 0.03776 -0.01770
|
|
82 2S 0.04383 1.49963 0.00000 1.58014 -1.06978
|
|
83 3PX 0.00000 0.00000 -0.01355 0.00000 0.00000
|
|
84 3PY 0.00289 -0.02393 0.00000 -0.01103 0.00765
|
|
85 3PZ 0.00016 -0.00742 0.00000 -0.00918 -0.00292
|
|
86 9 H 1S 0.03353 0.01468 0.00000 0.03776 0.01770
|
|
87 2S 0.04383 -1.49963 0.00000 1.58014 1.06978
|
|
88 3PX 0.00000 0.00000 0.01355 0.00000 0.00000
|
|
89 3PY -0.00289 -0.02393 0.00000 0.01103 0.00765
|
|
90 3PZ 0.00016 0.00742 0.00000 -0.00918 0.00292
|
|
91 10 H 1S -0.00704 -0.00886 0.00000 0.00396 0.03018
|
|
92 2S 1.20478 0.87920 0.00000 -0.89525 1.83085
|
|
93 3PX 0.00000 0.00000 0.02087 0.00000 0.00000
|
|
94 3PY -0.00916 -0.00892 0.00000 0.01055 -0.00516
|
|
95 3PZ 0.01505 0.01105 0.00000 -0.00765 0.01123
|
|
96 11 H 1S -0.00704 0.00886 0.00000 0.00396 -0.03018
|
|
97 2S 1.20478 -0.87920 0.00000 -0.89525 -1.83085
|
|
98 3PX 0.00000 0.00000 -0.02087 0.00000 0.00000
|
|
99 3PY 0.00916 -0.00892 0.00000 -0.01055 -0.00516
|
|
100 3PZ 0.01505 -0.01105 0.00000 -0.00765 -0.01123
|
|
26 27 28 29 30
|
|
(B1)--V (B2)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.26213 0.36833 0.38154 0.45644 0.46583
|
|
1 1 C 1S 0.00000 0.00000 -0.08793 0.04561 0.00000
|
|
2 2S 0.00000 0.00000 -0.01765 0.10905 0.00000
|
|
3 3S 0.00000 0.00000 2.85387 -2.33734 0.00000
|
|
4 4PX 0.30686 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.22542 0.00000 0.00000 -0.16369
|
|
6 4PZ 0.00000 0.00000 -0.15952 -0.00173 0.00000
|
|
7 5PX 1.61342 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 1.61042 0.00000 0.00000 1.02376
|
|
9 5PZ 0.00000 0.00000 -1.96788 2.04817 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00217 0.00428 0.00000
|
|
11 6D+1 0.02974 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.01905 0.00000 0.00000 0.01359
|
|
13 6D+2 0.00000 0.00000 0.01190 0.02977 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.05482 0.02709 -0.07550 0.05368
|
|
16 2S 0.00000 -0.05702 -0.02956 0.02278 0.02504
|
|
17 3S 0.00000 -1.54582 -0.78157 3.53740 -2.78045
|
|
18 4PX -0.02116 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 0.16628 0.09502 -0.06216 0.09430
|
|
20 4PZ 0.00000 -0.08425 -0.12855 -0.16051 -0.13743
|
|
21 5PX -0.38433 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 0.78978 1.21067 -1.90573 1.68419
|
|
23 5PZ 0.00000 -0.28031 -1.27222 -1.17872 1.24916
|
|
24 6D 0 0.00000 0.00894 -0.01651 0.03646 -0.03409
|
|
25 6D+1 -0.00415 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.01979 0.00071 -0.00522 0.01901
|
|
27 6D+2 0.00000 0.01867 0.01864 -0.04637 0.02684
|
|
28 6D-2 -0.00761 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.00000 -0.05482 0.02709 -0.07550 -0.05368
|
|
30 2S 0.00000 0.05702 -0.02956 0.02278 -0.02504
|
|
31 3S 0.00000 1.54582 -0.78157 3.53740 2.78045
|
|
32 4PX -0.02116 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.00000 0.16628 -0.09502 0.06216 0.09430
|
|
34 4PZ 0.00000 0.08425 -0.12855 -0.16051 0.13743
|
|
35 5PX -0.38433 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 0.78978 -1.21067 1.90573 1.68419
|
|
37 5PZ 0.00000 0.28031 -1.27222 -1.17872 -1.24916
|
|
38 6D 0 0.00000 -0.00894 -0.01651 0.03646 0.03409
|
|
39 6D+1 -0.00415 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 -0.01979 -0.00071 0.00522 0.01901
|
|
41 6D+2 0.00000 -0.01867 0.01864 -0.04637 -0.02684
|
|
42 6D-2 0.00761 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.00000 0.02992 0.02420 0.04677 -0.09510
|
|
44 2S 0.00000 -0.04423 -0.04271 0.00095 -0.00912
|
|
45 3S 0.00000 -0.50150 -0.74588 -2.34584 4.59409
|
|
46 4PX 0.02735 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 0.18043 -0.05071 0.11071 -0.06064
|
|
48 4PZ 0.00000 0.02937 -0.11682 -0.00220 0.09772
|
|
49 5PX 0.08852 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 0.92533 -0.42460 -0.47151 -2.19794
|
|
51 5PZ 0.00000 0.53341 -0.32666 -1.86807 2.15359
|
|
52 6D 0 0.00000 -0.01635 -0.01566 -0.01079 0.02856
|
|
53 6D+1 0.00448 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.01618 0.02208 0.00771 0.02042
|
|
55 6D+2 0.00000 -0.01283 0.00642 0.02407 -0.05536
|
|
56 6D-2 -0.00736 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.00000 -0.02992 0.02420 0.04677 0.09510
|
|
58 2S 0.00000 0.04423 -0.04271 0.00095 0.00912
|
|
59 3S 0.00000 0.50150 -0.74588 -2.34584 -4.59409
|
|
60 4PX 0.02735 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 0.18043 0.05071 -0.11071 -0.06064
|
|
62 4PZ 0.00000 -0.02937 -0.11682 -0.00220 -0.09772
|
|
63 5PX 0.08852 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.92533 0.42460 0.47151 -2.19794
|
|
65 5PZ 0.00000 -0.53341 -0.32666 -1.86807 -2.15359
|
|
66 6D 0 0.00000 0.01635 -0.01566 -0.01079 -0.02856
|
|
67 6D+1 0.00448 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.01618 -0.02208 -0.00771 0.02042
|
|
69 6D+2 0.00000 0.01283 0.00642 0.02407 0.05536
|
|
70 6D-2 0.00736 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S -0.00064 0.00000 0.12606 -0.03126 0.00000
|
|
72 2S 1.85475 0.00000 0.48563 -0.35086 0.00000
|
|
73 3PX 0.01684 0.00000 -0.00328 -0.00489 0.00000
|
|
74 3PY 0.00000 0.01058 0.00000 0.00000 0.00596
|
|
75 3PZ -0.02324 0.00000 -0.00227 -0.00654 0.00000
|
|
76 7 H 1S 0.00064 0.00000 0.12606 -0.03126 0.00000
|
|
77 2S -1.85475 0.00000 0.48563 -0.35086 0.00000
|
|
78 3PX 0.01684 0.00000 0.00328 0.00489 0.00000
|
|
79 3PY 0.00000 0.01058 0.00000 0.00000 0.00596
|
|
80 3PZ 0.02324 0.00000 -0.00227 -0.00654 0.00000
|
|
81 8 H 1S 0.00000 -0.09543 0.04629 0.00179 0.03996
|
|
82 2S 0.00000 -0.42228 -0.33059 0.90537 -0.83749
|
|
83 3PX -0.00521 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00000 -0.00817 0.00419 0.01182 -0.01068
|
|
85 3PZ 0.00000 -0.01001 -0.01913 0.00851 0.02022
|
|
86 9 H 1S 0.00000 0.09543 0.04629 0.00179 -0.03996
|
|
87 2S 0.00000 0.42228 -0.33059 0.90537 0.83749
|
|
88 3PX -0.00521 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 -0.00817 -0.00419 -0.01182 -0.01068
|
|
90 3PZ 0.00000 0.01001 -0.01913 0.00851 -0.02022
|
|
91 10 H 1S 0.00000 -0.05449 -0.08861 -0.06594 -0.01206
|
|
92 2S 0.00000 -0.10763 -0.05916 -0.54481 1.25025
|
|
93 3PX -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00000 0.00842 -0.00653 -0.02958 -0.00303
|
|
95 3PZ 0.00000 0.01180 0.00947 -0.00431 -0.01825
|
|
96 11 H 1S 0.00000 0.05449 -0.08861 -0.06594 0.01206
|
|
97 2S 0.00000 0.10763 -0.05916 -0.54481 -1.25025
|
|
98 3PX -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.00000 0.00842 0.00653 0.02958 -0.00303
|
|
100 3PZ 0.00000 -0.01180 0.00947 -0.00431 0.01825
|
|
31 32 33 34 35
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 0.59286 0.61555 0.65915 0.69220 0.70685
|
|
1 1 C 1S 0.00684 0.00000 0.01282 0.00000 0.00000
|
|
2 2S 0.01230 0.00000 0.19334 0.00000 0.00000
|
|
3 3S -0.15772 0.00000 -0.41598 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 -0.06847 0.00000
|
|
5 4PY 0.00000 -0.33523 0.00000 0.00000 -0.22428
|
|
6 4PZ -0.09950 0.00000 -0.43942 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 -0.18620 0.00000
|
|
8 5PY 0.00000 -2.39537 0.00000 0.00000 0.47549
|
|
9 5PZ 0.05485 0.00000 2.03544 0.00000 0.00000
|
|
10 6D 0 0.08596 0.00000 0.04747 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.09344 0.00000
|
|
12 6D-1 0.00000 0.00138 0.00000 0.00000 -0.04467
|
|
13 6D+2 0.08316 0.00000 -0.05097 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.01727 0.00173 -0.01676 0.00000 -0.02075
|
|
16 2S 0.06632 0.02429 0.09117 0.00000 -0.22674
|
|
17 3S 0.20837 -1.55441 1.10751 0.00000 -0.45760
|
|
18 4PX 0.00000 0.00000 0.00000 0.36372 0.00000
|
|
19 4PY -0.00589 -0.04448 -0.06874 0.00000 0.08379
|
|
20 4PZ -0.11522 0.15852 0.21894 0.00000 0.27331
|
|
21 5PX 0.00000 0.00000 0.00000 -0.11520 0.00000
|
|
22 5PY -0.13591 -0.50002 -0.59852 0.00000 0.19367
|
|
23 5PZ -0.02936 3.29442 -0.90212 0.00000 -0.29142
|
|
24 6D 0 -0.05996 -0.02482 -0.04863 0.00000 -0.03439
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.08242 0.00000
|
|
26 6D-1 0.06641 -0.01720 -0.02718 0.00000 0.01042
|
|
27 6D+2 -0.14717 0.02893 -0.11881 0.00000 0.09337
|
|
28 6D-2 0.00000 0.00000 0.00000 0.01453 0.00000
|
|
29 3 C 1S 0.01727 -0.00173 -0.01676 0.00000 0.02075
|
|
30 2S 0.06632 -0.02429 0.09117 0.00000 0.22674
|
|
31 3S 0.20837 1.55441 1.10751 0.00000 0.45760
|
|
32 4PX 0.00000 0.00000 0.00000 0.36372 0.00000
|
|
33 4PY 0.00589 -0.04448 0.06874 0.00000 0.08379
|
|
34 4PZ -0.11522 -0.15852 0.21894 0.00000 -0.27331
|
|
35 5PX 0.00000 0.00000 0.00000 -0.11520 0.00000
|
|
36 5PY 0.13591 -0.50002 0.59852 0.00000 0.19367
|
|
37 5PZ -0.02936 -3.29442 -0.90212 0.00000 0.29142
|
|
38 6D 0 -0.05996 0.02482 -0.04863 0.00000 0.03439
|
|
39 6D+1 0.00000 0.00000 0.00000 -0.08242 0.00000
|
|
40 6D-1 -0.06641 -0.01720 0.02718 0.00000 0.01042
|
|
41 6D+2 -0.14717 -0.02893 -0.11881 0.00000 -0.09337
|
|
42 6D-2 0.00000 0.00000 0.00000 -0.01453 0.00000
|
|
43 4 C 1S 0.02189 0.00000 0.00341 0.00000 -0.06984
|
|
44 2S 0.16577 -0.05717 0.01414 0.00000 -0.04176
|
|
45 3S -0.28425 1.17619 -0.76295 0.00000 0.75862
|
|
46 4PX 0.00000 0.00000 0.00000 0.50595 0.00000
|
|
47 4PY -0.04956 0.18915 -0.19007 0.00000 -0.26422
|
|
48 4PZ 0.08902 0.09031 -0.16064 0.00000 -0.30270
|
|
49 5PX 0.00000 0.00000 0.00000 -0.46068 0.00000
|
|
50 5PY -0.00917 2.59673 0.11035 0.00000 -0.32446
|
|
51 5PZ -0.16773 2.39737 -0.08528 0.00000 0.90965
|
|
52 6D 0 0.07645 0.02802 -0.00806 0.00000 -0.03551
|
|
53 6D+1 0.00000 0.00000 0.00000 0.06269 0.00000
|
|
54 6D-1 -0.12299 0.00868 -0.00228 0.00000 0.02945
|
|
55 6D+2 -0.06548 -0.01027 -0.04573 0.00000 0.11877
|
|
56 6D-2 0.00000 0.00000 0.00000 -0.02486 0.00000
|
|
57 5 C 1S 0.02189 0.00000 0.00341 0.00000 0.06984
|
|
58 2S 0.16577 0.05717 0.01414 0.00000 0.04176
|
|
59 3S -0.28425 -1.17619 -0.76295 0.00000 -0.75862
|
|
60 4PX 0.00000 0.00000 0.00000 0.50595 0.00000
|
|
61 4PY 0.04956 0.18915 0.19007 0.00000 -0.26422
|
|
62 4PZ 0.08902 -0.09031 -0.16064 0.00000 0.30270
|
|
63 5PX 0.00000 0.00000 0.00000 -0.46068 0.00000
|
|
64 5PY 0.00917 2.59673 -0.11035 0.00000 -0.32446
|
|
65 5PZ -0.16773 -2.39737 -0.08528 0.00000 -0.90965
|
|
66 6D 0 0.07645 -0.02802 -0.00806 0.00000 0.03551
|
|
67 6D+1 0.00000 0.00000 0.00000 0.06269 0.00000
|
|
68 6D-1 0.12299 0.00868 0.00228 0.00000 0.02945
|
|
69 6D+2 -0.06548 0.01027 -0.04573 0.00000 -0.11877
|
|
70 6D-2 0.00000 0.00000 0.00000 0.02486 0.00000
|
|
71 6 H 1S 0.16366 0.00000 -0.29862 -0.31633 0.00000
|
|
72 2S -0.02974 0.00000 -0.23420 0.12540 0.00000
|
|
73 3PX -0.03247 0.00000 0.01457 0.01724 0.00000
|
|
74 3PY 0.00000 -0.00487 0.00000 0.00000 -0.01720
|
|
75 3PZ 0.02809 0.00000 0.05613 -0.06436 0.00000
|
|
76 7 H 1S 0.16366 0.00000 -0.29862 0.31633 0.00000
|
|
77 2S -0.02974 0.00000 -0.23420 -0.12540 0.00000
|
|
78 3PX 0.03247 0.00000 -0.01457 0.01724 0.00000
|
|
79 3PY 0.00000 -0.00487 0.00000 0.00000 -0.01720
|
|
80 3PZ 0.02809 0.00000 0.05613 0.06436 0.00000
|
|
81 8 H 1S 0.42403 -0.09309 0.01015 0.00000 -0.25463
|
|
82 2S -0.31112 -0.09486 0.15960 0.00000 0.04318
|
|
83 3PX 0.00000 0.00000 0.00000 0.02668 0.00000
|
|
84 3PY 0.08472 -0.02683 0.02434 0.00000 -0.05570
|
|
85 3PZ 0.02578 0.01296 -0.00393 0.00000 -0.01485
|
|
86 9 H 1S 0.42403 0.09309 0.01015 0.00000 0.25463
|
|
87 2S -0.31112 0.09486 0.15960 0.00000 -0.04318
|
|
88 3PX 0.00000 0.00000 0.00000 0.02668 0.00000
|
|
89 3PY -0.08472 -0.02683 -0.02434 0.00000 -0.05570
|
|
90 3PZ 0.02578 -0.01296 -0.00393 0.00000 0.01485
|
|
91 10 H 1S 0.43107 0.02056 -0.00347 0.00000 -0.36823
|
|
92 2S -0.33288 0.07896 0.00452 0.00000 0.60773
|
|
93 3PX 0.00000 0.00000 0.00000 0.01379 0.00000
|
|
94 3PY 0.04097 0.01386 0.01772 0.00000 -0.07134
|
|
95 3PZ -0.07535 -0.00108 0.01461 0.00000 0.05953
|
|
96 11 H 1S 0.43107 -0.02056 -0.00347 0.00000 0.36823
|
|
97 2S -0.33288 -0.07896 0.00452 0.00000 -0.60773
|
|
98 3PX 0.00000 0.00000 0.00000 0.01379 0.00000
|
|
99 3PY -0.04097 0.01386 -0.01772 0.00000 -0.07134
|
|
100 3PZ -0.07535 0.00108 0.01461 0.00000 -0.05953
|
|
36 37 38 39 40
|
|
(A2)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.73227 0.74758 0.74792 0.75986 0.79020
|
|
1 1 C 1S 0.00000 0.00000 -0.03958 0.00000 -0.03385
|
|
2 2S 0.00000 0.00000 0.38193 0.00000 0.20919
|
|
3 3S 0.00000 0.00000 -0.01799 0.00000 -0.08204
|
|
4 4PX 0.00000 0.00000 0.00000 -0.00127 0.00000
|
|
5 4PY 0.00000 0.55510 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 -0.46877 0.00000 -0.13193
|
|
7 5PX 0.00000 0.00000 0.00000 0.85859 0.00000
|
|
8 5PY 0.00000 -1.05068 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.13587 0.00000 -0.53736
|
|
10 6D 0 0.00000 0.00000 0.00593 0.00000 -0.02983
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.27147 0.00000
|
|
12 6D-1 0.00000 0.01287 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.06004 0.00000 -0.03587
|
|
14 6D-2 -0.06644 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.07467 0.07392 0.00000 -0.00957
|
|
16 2S 0.00000 -0.04875 -0.04839 0.00000 0.27581
|
|
17 3S 0.00000 -1.29416 -0.92958 0.00000 -0.51719
|
|
18 4PX -0.57122 0.00000 0.00000 0.05539 0.00000
|
|
19 4PY 0.00000 -0.16139 0.00190 0.00000 0.01627
|
|
20 4PZ 0.00000 0.18775 -0.13699 0.00000 -0.33007
|
|
21 5PX 0.61853 0.00000 0.00000 -0.48508 0.00000
|
|
22 5PY 0.00000 0.77823 0.70534 0.00000 0.31302
|
|
23 5PZ 0.00000 1.15598 0.93084 0.00000 0.59037
|
|
24 6D 0 0.00000 0.04434 0.02752 0.00000 0.02578
|
|
25 6D+1 0.05627 0.00000 0.00000 0.00284 0.00000
|
|
26 6D-1 0.00000 -0.00883 -0.04931 0.00000 -0.07064
|
|
27 6D+2 0.00000 -0.12562 -0.14432 0.00000 -0.01607
|
|
28 6D-2 0.06342 0.00000 0.00000 -0.13747 0.00000
|
|
29 3 C 1S 0.00000 -0.07467 0.07392 0.00000 -0.00957
|
|
30 2S 0.00000 0.04875 -0.04839 0.00000 0.27581
|
|
31 3S 0.00000 1.29416 -0.92958 0.00000 -0.51719
|
|
32 4PX 0.57122 0.00000 0.00000 0.05539 0.00000
|
|
33 4PY 0.00000 -0.16139 -0.00190 0.00000 -0.01627
|
|
34 4PZ 0.00000 -0.18775 -0.13699 0.00000 -0.33007
|
|
35 5PX -0.61853 0.00000 0.00000 -0.48508 0.00000
|
|
36 5PY 0.00000 0.77823 -0.70534 0.00000 -0.31302
|
|
37 5PZ 0.00000 -1.15598 0.93084 0.00000 0.59037
|
|
38 6D 0 0.00000 -0.04434 0.02752 0.00000 0.02578
|
|
39 6D+1 -0.05627 0.00000 0.00000 0.00284 0.00000
|
|
40 6D-1 0.00000 -0.00883 0.04931 0.00000 0.07064
|
|
41 6D+2 0.00000 0.12562 -0.14432 0.00000 -0.01607
|
|
42 6D-2 0.06342 0.00000 0.00000 0.13747 0.00000
|
|
43 4 C 1S 0.00000 -0.06860 -0.05165 0.00000 0.02650
|
|
44 2S 0.00000 0.22670 0.10870 0.00000 0.46033
|
|
45 3S 0.00000 1.36762 0.87322 0.00000 0.09656
|
|
46 4PX -0.34935 0.00000 0.00000 0.26401 0.00000
|
|
47 4PY 0.00000 -0.01580 0.31016 0.00000 -0.28675
|
|
48 4PZ 0.00000 0.03775 0.11940 0.00000 0.09355
|
|
49 5PX 0.45631 0.00000 0.00000 -0.16363 0.00000
|
|
50 5PY 0.00000 0.25670 -0.27247 0.00000 0.39827
|
|
51 5PZ 0.00000 1.60250 0.72792 0.00000 -0.10085
|
|
52 6D 0 0.00000 -0.02652 -0.04199 0.00000 0.08833
|
|
53 6D+1 -0.09186 0.00000 0.00000 0.05649 0.00000
|
|
54 6D-1 0.00000 -0.00147 0.07349 0.00000 0.07414
|
|
55 6D+2 0.00000 0.06836 0.02957 0.00000 -0.15677
|
|
56 6D-2 -0.02862 0.00000 0.00000 -0.11207 0.00000
|
|
57 5 C 1S 0.00000 0.06860 -0.05165 0.00000 0.02650
|
|
58 2S 0.00000 -0.22670 0.10870 0.00000 0.46033
|
|
59 3S 0.00000 -1.36762 0.87322 0.00000 0.09656
|
|
60 4PX 0.34935 0.00000 0.00000 0.26401 0.00000
|
|
61 4PY 0.00000 -0.01580 -0.31016 0.00000 0.28675
|
|
62 4PZ 0.00000 -0.03775 0.11940 0.00000 0.09355
|
|
63 5PX -0.45631 0.00000 0.00000 -0.16363 0.00000
|
|
64 5PY 0.00000 0.25670 0.27247 0.00000 -0.39827
|
|
65 5PZ 0.00000 -1.60250 0.72792 0.00000 -0.10085
|
|
66 6D 0 0.00000 0.02652 -0.04199 0.00000 0.08833
|
|
67 6D+1 0.09186 0.00000 0.00000 0.05649 0.00000
|
|
68 6D-1 0.00000 -0.00147 -0.07349 0.00000 -0.07414
|
|
69 6D+2 0.00000 -0.06836 0.02957 0.00000 -0.15677
|
|
70 6D-2 -0.02862 0.00000 0.00000 0.11207 0.00000
|
|
71 6 H 1S 0.00000 0.00000 -0.10512 0.61595 -0.07882
|
|
72 2S 0.00000 0.00000 0.04334 -0.43514 0.22801
|
|
73 3PX 0.00000 0.00000 -0.02570 -0.04723 -0.00258
|
|
74 3PY -0.04242 0.00897 0.00000 0.00000 0.00000
|
|
75 3PZ 0.00000 0.00000 -0.00542 0.07830 -0.04793
|
|
76 7 H 1S 0.00000 0.00000 -0.10512 -0.61595 -0.07882
|
|
77 2S 0.00000 0.00000 0.04334 0.43514 0.22801
|
|
78 3PX 0.00000 0.00000 0.02570 -0.04723 0.00258
|
|
79 3PY 0.04242 0.00897 0.00000 0.00000 0.00000
|
|
80 3PZ 0.00000 0.00000 -0.00542 -0.07830 -0.04793
|
|
81 8 H 1S 0.00000 0.37742 0.24442 0.00000 -0.29515
|
|
82 2S 0.00000 -0.72648 -0.66022 0.00000 0.03007
|
|
83 3PX -0.00243 0.00000 0.00000 -0.03926 0.00000
|
|
84 3PY 0.00000 0.09941 0.07363 0.00000 -0.02620
|
|
85 3PZ 0.00000 0.02347 0.04617 0.00000 -0.03618
|
|
86 9 H 1S 0.00000 -0.37742 0.24442 0.00000 -0.29515
|
|
87 2S 0.00000 0.72648 -0.66022 0.00000 0.03007
|
|
88 3PX 0.00243 0.00000 0.00000 -0.03926 0.00000
|
|
89 3PY 0.00000 0.09941 -0.07363 0.00000 0.02620
|
|
90 3PZ 0.00000 -0.02347 0.04617 0.00000 -0.03618
|
|
91 10 H 1S 0.00000 -0.23383 -0.32283 0.00000 0.02843
|
|
92 2S 0.00000 0.68716 0.66914 0.00000 -0.05079
|
|
93 3PX 0.00854 0.00000 0.00000 -0.00549 0.00000
|
|
94 3PY 0.00000 -0.02010 -0.04112 0.00000 0.01141
|
|
95 3PZ 0.00000 0.06367 0.07634 0.00000 -0.04767
|
|
96 11 H 1S 0.00000 0.23383 -0.32283 0.00000 0.02843
|
|
97 2S 0.00000 -0.68716 0.66914 0.00000 -0.05079
|
|
98 3PX -0.00854 0.00000 0.00000 -0.00549 0.00000
|
|
99 3PY 0.00000 -0.02010 0.04112 0.00000 -0.01141
|
|
100 3PZ 0.00000 -0.06367 0.07634 0.00000 -0.04767
|
|
41 42 43 44 45
|
|
(B1)--V (B2)--V (A2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 0.82039 0.83773 0.85141 0.88022 0.89201
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.03639 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.26591 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -1.41017 0.00000
|
|
4 4PX 0.13944 0.00000 0.00000 0.00000 -0.91539
|
|
5 4PY 0.00000 -0.37184 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 -0.36592 0.00000
|
|
7 5PX -0.65979 0.00000 0.00000 0.00000 2.48250
|
|
8 5PY 0.00000 1.72597 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 1.95301 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 -0.02007 0.00000
|
|
11 6D+1 0.08381 0.00000 0.00000 0.00000 0.23521
|
|
12 6D-1 0.00000 -0.17662 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.30973 0.00000
|
|
14 6D-2 0.00000 0.00000 0.03639 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.02100 0.00000 -0.02649 0.00000
|
|
16 2S 0.00000 0.01831 0.00000 -0.06819 0.00000
|
|
17 3S 0.00000 -0.72203 0.00000 0.29199 0.00000
|
|
18 4PX -0.62410 0.00000 0.42320 0.00000 -0.10051
|
|
19 4PY 0.00000 -0.37489 0.00000 0.27731 0.00000
|
|
20 4PZ 0.00000 0.02612 0.00000 -0.20758 0.00000
|
|
21 5PX 1.08598 0.00000 -0.81495 0.00000 -0.30081
|
|
22 5PY 0.00000 1.32268 0.00000 -1.28915 0.00000
|
|
23 5PZ 0.00000 -0.44109 0.00000 0.94050 0.00000
|
|
24 6D 0 0.00000 -0.12733 0.00000 -0.12844 0.00000
|
|
25 6D+1 -0.04061 0.00000 0.06149 0.00000 -0.05206
|
|
26 6D-1 0.00000 0.16389 0.00000 -0.12865 0.00000
|
|
27 6D+2 0.00000 -0.03122 0.00000 0.03566 0.00000
|
|
28 6D-2 -0.00088 0.00000 0.03274 0.00000 0.01174
|
|
29 3 C 1S 0.00000 -0.02100 0.00000 -0.02649 0.00000
|
|
30 2S 0.00000 -0.01831 0.00000 -0.06819 0.00000
|
|
31 3S 0.00000 0.72203 0.00000 0.29199 0.00000
|
|
32 4PX -0.62410 0.00000 -0.42320 0.00000 -0.10051
|
|
33 4PY 0.00000 -0.37489 0.00000 -0.27731 0.00000
|
|
34 4PZ 0.00000 -0.02612 0.00000 -0.20758 0.00000
|
|
35 5PX 1.08598 0.00000 0.81495 0.00000 -0.30081
|
|
36 5PY 0.00000 1.32268 0.00000 1.28915 0.00000
|
|
37 5PZ 0.00000 0.44109 0.00000 0.94050 0.00000
|
|
38 6D 0 0.00000 0.12733 0.00000 -0.12844 0.00000
|
|
39 6D+1 -0.04061 0.00000 -0.06149 0.00000 -0.05206
|
|
40 6D-1 0.00000 0.16389 0.00000 0.12865 0.00000
|
|
41 6D+2 0.00000 0.03122 0.00000 0.03566 0.00000
|
|
42 6D-2 0.00088 0.00000 0.03274 0.00000 -0.01174
|
|
43 4 C 1S 0.00000 0.02070 0.00000 0.00467 0.00000
|
|
44 2S 0.00000 0.00970 0.00000 -0.05806 0.00000
|
|
45 3S 0.00000 -0.87823 0.00000 0.30392 0.00000
|
|
46 4PX 0.38998 0.00000 -0.64726 0.00000 -0.03478
|
|
47 4PY 0.00000 -0.34336 0.00000 -0.02102 0.00000
|
|
48 4PZ 0.00000 0.10575 0.00000 -0.31799 0.00000
|
|
49 5PX -0.63443 0.00000 1.27957 0.00000 0.00196
|
|
50 5PY 0.00000 1.38688 0.00000 0.22528 0.00000
|
|
51 5PZ 0.00000 -0.42923 0.00000 0.81763 0.00000
|
|
52 6D 0 0.00000 0.13109 0.00000 0.02156 0.00000
|
|
53 6D+1 -0.05606 0.00000 0.04901 0.00000 0.05118
|
|
54 6D-1 0.00000 -0.06575 0.00000 0.15714 0.00000
|
|
55 6D+2 0.00000 0.10177 0.00000 0.01153 0.00000
|
|
56 6D-2 -0.07517 0.00000 -0.02784 0.00000 -0.06808
|
|
57 5 C 1S 0.00000 -0.02070 0.00000 0.00467 0.00000
|
|
58 2S 0.00000 -0.00970 0.00000 -0.05806 0.00000
|
|
59 3S 0.00000 0.87823 0.00000 0.30392 0.00000
|
|
60 4PX 0.38998 0.00000 0.64726 0.00000 -0.03478
|
|
61 4PY 0.00000 -0.34336 0.00000 0.02102 0.00000
|
|
62 4PZ 0.00000 -0.10575 0.00000 -0.31799 0.00000
|
|
63 5PX -0.63443 0.00000 -1.27957 0.00000 0.00196
|
|
64 5PY 0.00000 1.38688 0.00000 -0.22528 0.00000
|
|
65 5PZ 0.00000 0.42923 0.00000 0.81763 0.00000
|
|
66 6D 0 0.00000 -0.13109 0.00000 0.02156 0.00000
|
|
67 6D+1 -0.05606 0.00000 -0.04901 0.00000 0.05118
|
|
68 6D-1 0.00000 -0.06575 0.00000 -0.15714 0.00000
|
|
69 6D+2 0.00000 -0.10177 0.00000 0.01153 0.00000
|
|
70 6D-2 0.07517 0.00000 -0.02784 0.00000 0.06808
|
|
71 6 H 1S -0.05144 0.00000 0.00000 0.25691 0.01294
|
|
72 2S 0.09655 0.00000 0.00000 -1.03609 1.50580
|
|
73 3PX 0.01303 0.00000 0.00000 -0.13520 0.16831
|
|
74 3PY 0.00000 -0.02009 0.05565 0.00000 0.00000
|
|
75 3PZ 0.03986 0.00000 0.00000 0.04358 -0.14588
|
|
76 7 H 1S 0.05144 0.00000 0.00000 0.25691 -0.01294
|
|
77 2S -0.09655 0.00000 0.00000 -1.03609 -1.50580
|
|
78 3PX 0.01303 0.00000 0.00000 0.13520 0.16831
|
|
79 3PY 0.00000 -0.02009 -0.05565 0.00000 0.00000
|
|
80 3PZ -0.03986 0.00000 0.00000 0.04358 0.14588
|
|
81 8 H 1S 0.00000 0.13288 0.00000 -0.03647 0.00000
|
|
82 2S 0.00000 -1.03354 0.00000 0.55589 0.00000
|
|
83 3PX -0.00217 0.00000 0.00802 0.00000 -0.03361
|
|
84 3PY 0.00000 0.10634 0.00000 -0.06812 0.00000
|
|
85 3PZ 0.00000 0.03235 0.00000 -0.01521 0.00000
|
|
86 9 H 1S 0.00000 -0.13288 0.00000 -0.03647 0.00000
|
|
87 2S 0.00000 1.03354 0.00000 0.55589 0.00000
|
|
88 3PX -0.00217 0.00000 -0.00802 0.00000 -0.03361
|
|
89 3PY 0.00000 0.10634 0.00000 0.06812 0.00000
|
|
90 3PZ 0.00000 -0.03235 0.00000 -0.01521 0.00000
|
|
91 10 H 1S 0.00000 0.11892 0.00000 0.03960 0.00000
|
|
92 2S 0.00000 -0.87754 0.00000 0.54884 0.00000
|
|
93 3PX -0.00146 0.00000 -0.00042 0.00000 -0.03676
|
|
94 3PY 0.00000 0.05814 0.00000 -0.04146 0.00000
|
|
95 3PZ 0.00000 -0.06413 0.00000 0.04815 0.00000
|
|
96 11 H 1S 0.00000 -0.11892 0.00000 0.03960 0.00000
|
|
97 2S 0.00000 0.87754 0.00000 0.54884 0.00000
|
|
98 3PX -0.00146 0.00000 0.00042 0.00000 -0.03676
|
|
99 3PY 0.00000 0.05814 0.00000 0.04146 0.00000
|
|
100 3PZ 0.00000 0.06413 0.00000 0.04815 0.00000
|
|
46 47 48 49 50
|
|
(A1)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.91509 0.94046 0.96458 0.98876 1.02508
|
|
1 1 C 1S 0.06544 0.01594 0.00000 -0.00898 0.00000
|
|
2 2S -0.64706 -0.20483 0.00000 -0.27159 0.00000
|
|
3 3S 1.99866 1.81147 0.00000 0.40397 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.23967 0.00000 0.40601
|
|
6 4PZ -0.21943 0.27448 0.00000 -0.24011 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 -1.59294 0.00000 -3.09103
|
|
9 5PZ -0.30566 -1.23315 0.00000 0.48860 0.00000
|
|
10 6D 0 -0.02333 0.13404 0.00000 0.06144 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.20135 0.00000 0.18037
|
|
13 6D+2 0.03346 -0.05861 0.00000 0.11383 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00711 -0.01241 0.00319 -0.00437 -0.02131
|
|
16 2S 0.32909 0.00188 -0.09235 -0.54839 -0.54451
|
|
17 3S -0.47153 -1.29010 1.50685 1.03567 0.74288
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.29363 -0.51602 0.39883 -0.15403 -0.08756
|
|
20 4PZ 0.26595 -0.17364 -0.00642 -0.20923 -0.47140
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.60923 2.17578 -2.23739 0.52382 0.19395
|
|
23 5PZ -0.36513 0.72620 0.53497 0.84475 3.09653
|
|
24 6D 0 0.06805 -0.13720 0.06959 -0.12114 -0.16231
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.08548 0.02970 0.01293 0.01436 -0.17027
|
|
27 6D+2 0.01039 0.01019 -0.02672 -0.07768 -0.00023
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S -0.00711 -0.01241 -0.00319 -0.00437 0.02131
|
|
30 2S 0.32909 0.00188 0.09235 -0.54839 0.54451
|
|
31 3S -0.47153 -1.29010 -1.50685 1.03567 -0.74288
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.29363 0.51602 0.39883 0.15403 -0.08756
|
|
34 4PZ 0.26595 -0.17364 0.00642 -0.20923 0.47140
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -0.60923 -2.17578 -2.23739 -0.52382 0.19395
|
|
37 5PZ -0.36513 0.72620 -0.53497 0.84475 -3.09653
|
|
38 6D 0 0.06805 -0.13720 -0.06959 -0.12114 0.16231
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.08548 -0.02970 0.01293 -0.01436 -0.17027
|
|
41 6D+2 0.01039 0.01019 0.02672 -0.07768 0.00023
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S -0.01100 0.00267 -0.00954 0.00040 0.01356
|
|
44 2S 0.22017 0.08724 -0.00207 -0.69443 -0.21313
|
|
45 3S -0.11850 0.56064 -2.03212 2.05557 1.58739
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00892 0.08072 -0.46018 -0.20316 -0.18869
|
|
48 4PZ 0.12658 -0.38352 0.38154 0.21275 -0.25648
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.01114 -0.56475 2.86335 0.70265 1.28883
|
|
51 5PZ -0.29871 1.46565 -1.84052 -0.45206 1.85039
|
|
52 6D 0 -0.00879 0.14293 0.01919 0.07206 0.12908
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 -0.02256 0.12433 -0.00851 -0.09322 0.04370
|
|
55 6D+2 -0.02551 -0.00172 0.14546 0.00680 0.02798
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.01100 0.00267 0.00954 0.00040 -0.01356
|
|
58 2S 0.22017 0.08724 0.00207 -0.69443 0.21313
|
|
59 3S -0.11850 0.56064 2.03212 2.05557 -1.58739
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY -0.00892 -0.08072 -0.46018 0.20316 -0.18869
|
|
62 4PZ 0.12658 -0.38352 -0.38154 0.21275 0.25648
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY -0.01114 0.56475 2.86335 -0.70265 1.28883
|
|
65 5PZ -0.29871 1.46565 1.84052 -0.45206 -1.85039
|
|
66 6D 0 -0.00879 0.14293 -0.01919 0.07206 -0.12908
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.02256 -0.12433 -0.00851 0.09322 0.04370
|
|
69 6D+2 -0.02551 -0.00172 -0.14546 0.00680 -0.02798
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.52971 -0.03835 0.00000 -0.03170 0.00000
|
|
72 2S -0.48547 0.21285 0.00000 -0.46115 0.00000
|
|
73 3PX -0.18284 0.04216 0.00000 -0.05888 0.00000
|
|
74 3PY 0.00000 0.00000 0.02696 0.00000 0.06619
|
|
75 3PZ 0.08025 0.03657 0.00000 0.01607 0.00000
|
|
76 7 H 1S 0.52971 -0.03835 0.00000 -0.03170 0.00000
|
|
77 2S -0.48547 0.21285 0.00000 -0.46115 0.00000
|
|
78 3PX 0.18284 -0.04216 0.00000 0.05888 0.00000
|
|
79 3PY 0.00000 0.00000 0.02696 0.00000 0.06619
|
|
80 3PZ 0.08025 0.03657 0.00000 0.01607 0.00000
|
|
81 8 H 1S -0.09336 -0.01876 0.03203 -0.18685 -0.18197
|
|
82 2S -0.04343 -1.29601 0.93562 -0.81210 -0.79423
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00157 0.11836 -0.06537 0.10409 0.09266
|
|
85 3PZ 0.03543 0.03631 -0.02418 0.02767 -0.01022
|
|
86 9 H 1S -0.09336 -0.01876 -0.03203 -0.18685 0.18197
|
|
87 2S -0.04343 -1.29601 -0.93562 -0.81210 0.79423
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY -0.00157 -0.11836 -0.06537 -0.10409 0.09266
|
|
90 3PZ 0.03543 0.03631 0.02418 0.02767 0.01022
|
|
91 10 H 1S -0.20248 0.01624 -0.10640 -0.14554 0.06619
|
|
92 2S -0.08229 0.93944 -1.52083 -0.97203 0.20258
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00552 -0.05272 0.05346 0.08300 -0.01640
|
|
95 3PZ 0.02304 0.07003 -0.09548 -0.12990 -0.03791
|
|
96 11 H 1S -0.20248 0.01624 0.10640 -0.14554 -0.06619
|
|
97 2S -0.08229 0.93944 1.52083 -0.97203 -0.20258
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY -0.00552 0.05272 0.05346 -0.08300 -0.01640
|
|
100 3PZ 0.02304 0.07003 0.09548 -0.12990 0.03791
|
|
51 52 53 54 55
|
|
(B2)--V (A2)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.07501 1.13582 1.17322 1.17511 1.23833
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.03742 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.46549 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -1.90480 0.00000
|
|
4 4PX 0.00000 0.00000 -0.20381 0.00000 0.00000
|
|
5 4PY -0.03315 0.00000 0.00000 0.00000 0.09872
|
|
6 4PZ 0.00000 0.00000 0.00000 0.25829 0.00000
|
|
7 5PX 0.00000 0.00000 1.11489 0.00000 0.00000
|
|
8 5PY 0.05196 0.00000 0.00000 0.00000 -0.49060
|
|
9 5PZ 0.00000 0.00000 0.00000 -0.77807 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 0.11792 0.00000
|
|
11 6D+1 0.00000 0.00000 0.06905 0.00000 0.00000
|
|
12 6D-1 0.03564 0.00000 0.00000 0.00000 -0.10856
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.06044 0.00000
|
|
14 6D-2 0.00000 0.47465 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00678 0.00000 0.00000 0.00997 0.01308
|
|
16 2S -0.76148 0.00000 0.00000 0.82167 0.38897
|
|
17 3S 3.33032 0.00000 0.00000 -2.96997 0.28191
|
|
18 4PX 0.00000 0.00998 0.10716 0.00000 0.00000
|
|
19 4PY -0.16355 0.00000 0.00000 -0.02229 -0.24432
|
|
20 4PZ 0.11674 0.00000 0.00000 -0.03768 -0.09222
|
|
21 5PX 0.00000 -0.17608 -0.26061 0.00000 0.00000
|
|
22 5PY 0.52234 0.00000 0.00000 -0.66065 1.94576
|
|
23 5PZ -1.14495 0.00000 0.00000 1.40775 0.81947
|
|
24 6D 0 0.05571 0.00000 0.00000 -0.10669 0.15375
|
|
25 6D+1 0.00000 0.24831 0.17658 0.00000 0.00000
|
|
26 6D-1 0.06675 0.00000 0.00000 -0.04946 -0.07226
|
|
27 6D+2 0.04493 0.00000 0.00000 -0.04959 -0.04695
|
|
28 6D-2 0.00000 -0.21021 0.20886 0.00000 0.00000
|
|
29 3 C 1S 0.00678 0.00000 0.00000 0.00997 -0.01308
|
|
30 2S 0.76148 0.00000 0.00000 0.82167 -0.38897
|
|
31 3S -3.33032 0.00000 0.00000 -2.96997 -0.28191
|
|
32 4PX 0.00000 -0.00998 0.10716 0.00000 0.00000
|
|
33 4PY -0.16355 0.00000 0.00000 0.02229 -0.24432
|
|
34 4PZ -0.11674 0.00000 0.00000 -0.03768 0.09222
|
|
35 5PX 0.00000 0.17608 -0.26061 0.00000 0.00000
|
|
36 5PY 0.52234 0.00000 0.00000 0.66065 1.94576
|
|
37 5PZ 1.14495 0.00000 0.00000 1.40775 -0.81947
|
|
38 6D 0 -0.05571 0.00000 0.00000 -0.10669 -0.15375
|
|
39 6D+1 0.00000 -0.24831 0.17658 0.00000 0.00000
|
|
40 6D-1 0.06675 0.00000 0.00000 0.04946 -0.07226
|
|
41 6D+2 -0.04493 0.00000 0.00000 -0.04959 0.04695
|
|
42 6D-2 0.00000 -0.21021 -0.20886 0.00000 0.00000
|
|
43 4 C 1S -0.01673 0.00000 0.00000 -0.01632 0.00570
|
|
44 2S -0.57534 0.00000 0.00000 -0.61493 0.19670
|
|
45 3S 1.32565 0.00000 0.00000 3.21706 0.58842
|
|
46 4PX 0.00000 0.02253 0.19760 0.00000 0.00000
|
|
47 4PY 0.25428 0.00000 0.00000 -0.18260 -0.08830
|
|
48 4PZ 0.33978 0.00000 0.00000 -0.01490 0.14257
|
|
49 5PX 0.00000 0.19946 -0.09948 0.00000 0.00000
|
|
50 5PY -2.06305 0.00000 0.00000 1.43944 0.22142
|
|
51 5PZ -2.49013 0.00000 0.00000 0.41379 -1.27385
|
|
52 6D 0 -0.22175 0.00000 0.00000 0.11332 0.09143
|
|
53 6D+1 0.00000 -0.06412 -0.35000 0.00000 0.00000
|
|
54 6D-1 -0.06329 0.00000 0.00000 0.14984 0.08733
|
|
55 6D+2 -0.05451 0.00000 0.00000 0.05016 -0.03211
|
|
56 6D-2 0.00000 -0.04137 0.12809 0.00000 0.00000
|
|
57 5 C 1S 0.01673 0.00000 0.00000 -0.01632 -0.00570
|
|
58 2S 0.57534 0.00000 0.00000 -0.61493 -0.19670
|
|
59 3S -1.32565 0.00000 0.00000 3.21706 -0.58842
|
|
60 4PX 0.00000 -0.02253 0.19760 0.00000 0.00000
|
|
61 4PY 0.25428 0.00000 0.00000 0.18260 -0.08830
|
|
62 4PZ -0.33978 0.00000 0.00000 -0.01490 -0.14257
|
|
63 5PX 0.00000 -0.19946 -0.09948 0.00000 0.00000
|
|
64 5PY -2.06305 0.00000 0.00000 -1.43944 0.22142
|
|
65 5PZ 2.49013 0.00000 0.00000 0.41379 1.27385
|
|
66 6D 0 0.22175 0.00000 0.00000 0.11332 -0.09143
|
|
67 6D+1 0.00000 0.06412 -0.35000 0.00000 0.00000
|
|
68 6D-1 -0.06329 0.00000 0.00000 -0.14984 0.08733
|
|
69 6D+2 0.05451 0.00000 0.00000 0.05016 0.03211
|
|
70 6D-2 0.00000 -0.04137 -0.12809 0.00000 0.00000
|
|
71 6 H 1S 0.00000 0.00000 0.24337 0.22237 0.00000
|
|
72 2S 0.00000 0.00000 0.45117 0.43895 0.00000
|
|
73 3PX 0.00000 0.00000 0.07217 0.04791 0.00000
|
|
74 3PY 0.01229 -0.23619 0.00000 0.00000 -0.09139
|
|
75 3PZ 0.00000 0.00000 0.04621 0.00990 0.00000
|
|
76 7 H 1S 0.00000 0.00000 -0.24337 0.22237 0.00000
|
|
77 2S 0.00000 0.00000 -0.45117 0.43895 0.00000
|
|
78 3PX 0.00000 0.00000 0.07217 -0.04791 0.00000
|
|
79 3PY 0.01229 0.23619 0.00000 0.00000 -0.09139
|
|
80 3PZ 0.00000 0.00000 -0.04621 0.00990 0.00000
|
|
81 8 H 1S -0.15229 0.00000 0.00000 0.35707 -0.66736
|
|
82 2S -0.51064 0.00000 0.00000 0.44718 -0.79316
|
|
83 3PX 0.00000 -0.12488 0.10349 0.00000 0.00000
|
|
84 3PY 0.10353 0.00000 0.00000 -0.06046 -0.06081
|
|
85 3PZ 0.05766 0.00000 0.00000 0.02601 0.00964
|
|
86 9 H 1S 0.15229 0.00000 0.00000 0.35707 0.66736
|
|
87 2S 0.51064 0.00000 0.00000 0.44718 0.79316
|
|
88 3PX 0.00000 0.12488 0.10349 0.00000 0.00000
|
|
89 3PY 0.10353 0.00000 0.00000 0.06046 -0.06081
|
|
90 3PZ -0.05766 0.00000 0.00000 0.02601 -0.00964
|
|
91 10 H 1S -0.23429 0.00000 0.00000 -0.39739 -0.43274
|
|
92 2S -0.62772 0.00000 0.00000 -0.49002 -0.48353
|
|
93 3PX 0.00000 0.08021 0.19517 0.00000 0.00000
|
|
94 3PY 0.04459 0.00000 0.00000 0.07125 -0.08908
|
|
95 3PZ -0.05159 0.00000 0.00000 -0.02778 -0.03432
|
|
96 11 H 1S 0.23429 0.00000 0.00000 -0.39739 0.43274
|
|
97 2S 0.62772 0.00000 0.00000 -0.49002 0.48353
|
|
98 3PX 0.00000 -0.08021 0.19517 0.00000 0.00000
|
|
99 3PY 0.04459 0.00000 0.00000 -0.07125 -0.08908
|
|
100 3PZ 0.05159 0.00000 0.00000 -0.02778 0.03432
|
|
56 57 58 59 60
|
|
(B1)--V (B2)--V (A2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 1.24780 1.28115 1.31396 1.33769 1.45988
|
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.00821 -0.03385
|
|
2 2S 0.00000 0.00000 0.00000 -0.41964 -0.63221
|
|
3 3S 0.00000 0.00000 0.00000 -2.35364 1.25291
|
|
4 4PX -0.06339 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 -0.18161 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.26989 -0.01384
|
|
7 5PX 0.41766 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.02898 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 0.00000 0.00000 1.47447 1.02372
|
|
10 6D 0 0.00000 0.00000 0.00000 0.00391 -0.53280
|
|
11 6D+1 -0.06992 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 -0.06772 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.17499 -0.06502
|
|
14 6D-2 0.00000 0.00000 -0.02655 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.00492 0.00000 -0.03796 0.01049
|
|
16 2S 0.00000 0.53037 0.00000 -0.54362 0.14204
|
|
17 3S 0.00000 -1.24971 0.00000 3.58106 -0.16378
|
|
18 4PX -0.11365 0.00000 -0.16024 0.00000 0.00000
|
|
19 4PY 0.00000 -0.01412 0.00000 0.08687 -0.11807
|
|
20 4PZ 0.00000 -0.23919 0.00000 0.02755 -0.04884
|
|
21 5PX -0.04121 0.00000 0.20112 0.00000 0.00000
|
|
22 5PY 0.00000 -1.22343 0.00000 -2.89255 -0.96778
|
|
23 5PZ 0.00000 0.67192 0.00000 -0.80830 -0.66732
|
|
24 6D 0 0.00000 -0.16030 0.00000 -0.06007 0.06920
|
|
25 6D+1 -0.21635 0.00000 -0.22388 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.04509 0.00000 0.18227 -0.03298
|
|
27 6D+2 0.00000 -0.08804 0.00000 -0.09443 0.18348
|
|
28 6D-2 -0.05392 0.00000 -0.27242 0.00000 0.00000
|
|
29 3 C 1S 0.00000 -0.00492 0.00000 -0.03796 0.01049
|
|
30 2S 0.00000 -0.53037 0.00000 -0.54362 0.14204
|
|
31 3S 0.00000 1.24971 0.00000 3.58106 -0.16378
|
|
32 4PX -0.11365 0.00000 0.16024 0.00000 0.00000
|
|
33 4PY 0.00000 -0.01412 0.00000 -0.08687 0.11807
|
|
34 4PZ 0.00000 0.23919 0.00000 0.02755 -0.04884
|
|
35 5PX -0.04121 0.00000 -0.20112 0.00000 0.00000
|
|
36 5PY 0.00000 -1.22343 0.00000 2.89255 0.96778
|
|
37 5PZ 0.00000 -0.67192 0.00000 -0.80830 -0.66732
|
|
38 6D 0 0.00000 0.16030 0.00000 -0.06007 0.06920
|
|
39 6D+1 -0.21635 0.00000 0.22388 0.00000 0.00000
|
|
40 6D-1 0.00000 -0.04509 0.00000 -0.18227 0.03298
|
|
41 6D+2 0.00000 0.08804 0.00000 -0.09443 0.18348
|
|
42 6D-2 0.05392 0.00000 -0.27242 0.00000 0.00000
|
|
43 4 C 1S 0.00000 -0.00059 0.00000 0.02172 0.01349
|
|
44 2S 0.00000 -0.77061 0.00000 0.43629 -0.02278
|
|
45 3S 0.00000 1.48671 0.00000 -1.83604 -0.50868
|
|
46 4PX 0.06975 0.00000 -0.15242 0.00000 0.00000
|
|
47 4PY 0.00000 0.07488 0.00000 -0.19323 -0.16341
|
|
48 4PZ 0.00000 -0.11142 0.00000 -0.01732 -0.03031
|
|
49 5PX -0.05512 0.00000 0.17342 0.00000 0.00000
|
|
50 5PY 0.00000 1.38298 0.00000 1.23717 0.22384
|
|
51 5PZ 0.00000 -0.87583 0.00000 -2.13209 -0.17144
|
|
52 6D 0 0.00000 -0.02181 0.00000 -0.11947 -0.09752
|
|
53 6D+1 0.09054 0.00000 0.27320 0.00000 0.00000
|
|
54 6D-1 0.00000 0.16868 0.00000 0.03268 0.19263
|
|
55 6D+2 0.00000 -0.00438 0.00000 -0.20448 0.13389
|
|
56 6D-2 0.46648 0.00000 -0.05089 0.00000 0.00000
|
|
57 5 C 1S 0.00000 0.00059 0.00000 0.02172 0.01349
|
|
58 2S 0.00000 0.77061 0.00000 0.43629 -0.02278
|
|
59 3S 0.00000 -1.48671 0.00000 -1.83604 -0.50868
|
|
60 4PX 0.06975 0.00000 0.15242 0.00000 0.00000
|
|
61 4PY 0.00000 0.07488 0.00000 0.19323 0.16341
|
|
62 4PZ 0.00000 0.11142 0.00000 -0.01732 -0.03031
|
|
63 5PX -0.05512 0.00000 -0.17342 0.00000 0.00000
|
|
64 5PY 0.00000 1.38298 0.00000 -1.23717 -0.22384
|
|
65 5PZ 0.00000 0.87583 0.00000 -2.13209 -0.17144
|
|
66 6D 0 0.00000 0.02181 0.00000 -0.11947 -0.09752
|
|
67 6D+1 0.09054 0.00000 -0.27320 0.00000 0.00000
|
|
68 6D-1 0.00000 0.16868 0.00000 -0.03268 -0.19263
|
|
69 6D+2 0.00000 0.00438 0.00000 -0.20448 0.13389
|
|
70 6D-2 -0.46648 0.00000 -0.05089 0.00000 0.00000
|
|
71 6 H 1S 0.07270 0.00000 0.00000 -0.19908 -0.33576
|
|
72 2S 0.13490 0.00000 0.00000 -0.25003 -0.36449
|
|
73 3PX 0.03261 0.00000 0.00000 0.04462 -0.08906
|
|
74 3PY 0.00000 0.01259 -0.01912 0.00000 0.00000
|
|
75 3PZ 0.03455 0.00000 0.00000 -0.02943 -0.08669
|
|
76 7 H 1S -0.07270 0.00000 0.00000 -0.19908 -0.33576
|
|
77 2S -0.13490 0.00000 0.00000 -0.25003 -0.36449
|
|
78 3PX 0.03261 0.00000 0.00000 -0.04462 0.08906
|
|
79 3PY 0.00000 0.01259 0.01912 0.00000 0.00000
|
|
80 3PZ -0.03455 0.00000 0.00000 -0.02943 -0.08669
|
|
81 8 H 1S 0.00000 0.45984 0.00000 0.35002 0.68557
|
|
82 2S 0.00000 0.49329 0.00000 0.77025 0.33790
|
|
83 3PX -0.15974 0.00000 -0.25872 0.00000 0.00000
|
|
84 3PY 0.00000 0.02405 0.00000 0.08385 0.15624
|
|
85 3PZ 0.00000 0.03122 0.00000 0.10992 -0.08110
|
|
86 9 H 1S 0.00000 -0.45984 0.00000 0.35002 0.68557
|
|
87 2S 0.00000 -0.49329 0.00000 0.77025 0.33790
|
|
88 3PX -0.15974 0.00000 0.25872 0.00000 0.00000
|
|
89 3PY 0.00000 0.02405 0.00000 -0.08385 -0.15624
|
|
90 3PZ 0.00000 -0.03122 0.00000 0.10992 -0.08110
|
|
91 10 H 1S 0.00000 -0.66678 0.00000 -0.57981 0.25052
|
|
92 2S 0.00000 -0.75660 0.00000 -0.72701 -0.14426
|
|
93 3PX 0.14465 0.00000 -0.22510 0.00000 0.00000
|
|
94 3PY 0.00000 -0.04421 0.00000 -0.00865 0.01845
|
|
95 3PZ 0.00000 0.02751 0.00000 0.13869 -0.04169
|
|
96 11 H 1S 0.00000 0.66678 0.00000 -0.57981 0.25052
|
|
97 2S 0.00000 0.75660 0.00000 -0.72701 -0.14426
|
|
98 3PX 0.14465 0.00000 0.22510 0.00000 0.00000
|
|
99 3PY 0.00000 -0.04421 0.00000 0.00865 -0.01845
|
|
100 3PZ 0.00000 -0.02751 0.00000 0.13869 -0.04169
|
|
61 62 63 64 65
|
|
(B2)--V (A1)--V (B1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 1.50631 1.52716 1.61924 1.62122 1.75113
|
|
1 1 C 1S 0.00000 -0.11521 0.00000 0.00000 -0.00653
|
|
2 2S 0.00000 -1.61605 0.00000 0.00000 0.33128
|
|
3 3S 0.00000 6.37247 0.00000 0.00000 -0.60494
|
|
4 4PX 0.00000 0.00000 0.05408 0.00000 0.00000
|
|
5 4PY 0.32496 0.00000 0.00000 0.00000 0.00000
|
|
6 4PZ 0.00000 0.14702 0.00000 0.00000 -0.18384
|
|
7 5PX 0.00000 0.00000 0.91449 0.00000 0.00000
|
|
8 5PY 0.97510 0.00000 0.00000 0.00000 0.00000
|
|
9 5PZ 0.00000 -1.69487 0.00000 0.00000 0.64928
|
|
10 6D 0 0.00000 0.06934 0.00000 0.00000 -0.13403
|
|
11 6D+1 0.00000 0.00000 0.04194 0.00000 0.00000
|
|
12 6D-1 -0.24154 0.00000 0.00000 0.00000 0.00000
|
|
13 6D+2 0.00000 -0.21769 0.00000 0.00000 0.04836
|
|
14 6D-2 0.00000 0.00000 0.00000 -0.23694 0.00000
|
|
15 2 C 1S 0.06389 0.03577 0.00000 0.00000 0.00138
|
|
16 2S 0.61736 0.37029 0.00000 0.00000 -0.04005
|
|
17 3S -6.93007 -3.95329 0.00000 0.00000 0.23148
|
|
18 4PX 0.00000 0.00000 0.00230 0.00087 0.00000
|
|
19 4PY -0.01173 0.19897 0.00000 0.00000 0.02013
|
|
20 4PZ 0.20785 -0.09272 0.00000 0.00000 0.04320
|
|
21 5PX 0.00000 0.00000 -0.62901 0.38309 0.00000
|
|
22 5PY 3.51771 1.65511 0.00000 0.00000 -0.51032
|
|
23 5PZ 1.78467 0.14988 0.00000 0.00000 -0.14690
|
|
24 6D 0 -0.08577 0.08308 0.00000 0.00000 -0.05485
|
|
25 6D+1 0.00000 0.00000 -0.17326 0.23070 0.00000
|
|
26 6D-1 -0.27446 0.07562 0.00000 0.00000 0.22126
|
|
27 6D+2 0.04731 -0.18257 0.00000 0.00000 -0.01188
|
|
28 6D-2 0.00000 0.00000 0.41123 -0.34970 0.00000
|
|
29 3 C 1S -0.06389 0.03577 0.00000 0.00000 0.00138
|
|
30 2S -0.61736 0.37029 0.00000 0.00000 -0.04005
|
|
31 3S 6.93007 -3.95329 0.00000 0.00000 0.23148
|
|
32 4PX 0.00000 0.00000 0.00230 -0.00087 0.00000
|
|
33 4PY -0.01173 -0.19897 0.00000 0.00000 -0.02013
|
|
34 4PZ -0.20785 -0.09272 0.00000 0.00000 0.04320
|
|
35 5PX 0.00000 0.00000 -0.62901 -0.38309 0.00000
|
|
36 5PY 3.51771 -1.65511 0.00000 0.00000 0.51032
|
|
37 5PZ -1.78467 0.14988 0.00000 0.00000 -0.14690
|
|
38 6D 0 0.08577 0.08308 0.00000 0.00000 -0.05485
|
|
39 6D+1 0.00000 0.00000 -0.17326 -0.23070 0.00000
|
|
40 6D-1 -0.27446 -0.07562 0.00000 0.00000 -0.22126
|
|
41 6D+2 -0.04731 -0.18257 0.00000 0.00000 -0.01188
|
|
42 6D-2 0.00000 0.00000 -0.41123 -0.34970 0.00000
|
|
43 4 C 1S -0.09960 -0.02664 0.00000 0.00000 -0.00211
|
|
44 2S -1.10029 -0.37222 0.00000 0.00000 0.29889
|
|
45 3S 10.31676 1.69768 0.00000 0.00000 0.07787
|
|
46 4PX 0.00000 0.00000 0.00158 0.06551 0.00000
|
|
47 4PY -0.05197 0.14366 0.00000 0.00000 -0.28492
|
|
48 4PZ 0.00819 -0.07605 0.00000 0.00000 -0.04711
|
|
49 5PX 0.00000 0.00000 0.28064 -0.21904 0.00000
|
|
50 5PY -3.64350 -0.12825 0.00000 0.00000 0.86216
|
|
51 5PZ 5.22449 0.85685 0.00000 0.00000 -0.14945
|
|
52 6D 0 0.06476 0.23983 0.00000 0.00000 0.19907
|
|
53 6D+1 0.00000 0.00000 0.18481 -0.16273 0.00000
|
|
54 6D-1 -0.19835 -0.09674 0.00000 0.00000 -0.13353
|
|
55 6D+2 -0.08404 -0.08987 0.00000 0.00000 0.28728
|
|
56 6D-2 0.00000 0.00000 0.06195 -0.18603 0.00000
|
|
57 5 C 1S 0.09960 -0.02664 0.00000 0.00000 -0.00211
|
|
58 2S 1.10029 -0.37222 0.00000 0.00000 0.29889
|
|
59 3S -10.31676 1.69768 0.00000 0.00000 0.07787
|
|
60 4PX 0.00000 0.00000 0.00158 -0.06551 0.00000
|
|
61 4PY -0.05197 -0.14366 0.00000 0.00000 0.28492
|
|
62 4PZ -0.00819 -0.07605 0.00000 0.00000 -0.04711
|
|
63 5PX 0.00000 0.00000 0.28064 0.21904 0.00000
|
|
64 5PY -3.64350 0.12825 0.00000 0.00000 -0.86216
|
|
65 5PZ -5.22449 0.85685 0.00000 0.00000 -0.14945
|
|
66 6D 0 -0.06476 0.23983 0.00000 0.00000 0.19907
|
|
67 6D+1 0.00000 0.00000 0.18481 0.16273 0.00000
|
|
68 6D-1 -0.19835 0.09674 0.00000 0.00000 0.13353
|
|
69 6D+2 0.08404 -0.08987 0.00000 0.00000 0.28728
|
|
70 6D-2 0.00000 0.00000 -0.06195 -0.18603 0.00000
|
|
71 6 H 1S 0.00000 -0.46007 0.31127 0.00000 -0.10061
|
|
72 2S 0.00000 -0.20492 0.10388 0.00000 -0.02706
|
|
73 3PX 0.00000 -0.09280 0.21109 0.00000 -0.03469
|
|
74 3PY -0.15963 0.00000 0.00000 0.46466 0.00000
|
|
75 3PZ 0.00000 -0.02778 0.33167 0.00000 -0.14655
|
|
76 7 H 1S 0.00000 -0.46007 -0.31127 0.00000 -0.10061
|
|
77 2S 0.00000 -0.20492 -0.10388 0.00000 -0.02706
|
|
78 3PX 0.00000 0.09280 0.21109 0.00000 0.03469
|
|
79 3PY -0.15963 0.00000 0.00000 -0.46466 0.00000
|
|
80 3PZ 0.00000 -0.02778 -0.33167 0.00000 -0.14655
|
|
81 8 H 1S -0.19634 -0.12867 0.00000 0.00000 0.00037
|
|
82 2S -0.84120 -0.15846 0.00000 0.00000 0.17027
|
|
83 3PX 0.00000 0.00000 0.20152 -0.13646 0.00000
|
|
84 3PY -0.14689 -0.06643 0.00000 0.00000 -0.07946
|
|
85 3PZ -0.05431 -0.20492 0.00000 0.00000 0.05240
|
|
86 9 H 1S 0.19634 -0.12867 0.00000 0.00000 0.00037
|
|
87 2S 0.84120 -0.15846 0.00000 0.00000 0.17027
|
|
88 3PX 0.00000 0.00000 0.20152 0.13646 0.00000
|
|
89 3PY -0.14689 0.06643 0.00000 0.00000 0.07946
|
|
90 3PZ 0.05431 -0.20492 0.00000 0.00000 0.05240
|
|
91 10 H 1S 0.45256 -0.22543 0.00000 0.00000 -0.30355
|
|
92 2S 1.40901 0.18524 0.00000 0.00000 -0.13507
|
|
93 3PX 0.00000 0.00000 -0.24412 0.12506 0.00000
|
|
94 3PY 0.15699 -0.02308 0.00000 0.00000 -0.41835
|
|
95 3PZ -0.21778 0.02938 0.00000 0.00000 -0.16975
|
|
96 11 H 1S -0.45256 -0.22543 0.00000 0.00000 -0.30355
|
|
97 2S -1.40901 0.18524 0.00000 0.00000 -0.13507
|
|
98 3PX 0.00000 0.00000 -0.24412 -0.12506 0.00000
|
|
99 3PY 0.15699 0.02308 0.00000 0.00000 0.41835
|
|
100 3PZ 0.21778 0.02938 0.00000 0.00000 -0.16975
|
|
66 67 68 69 70
|
|
(A2)--V (A1)--V (B2)--V (B1)--V (B1)--V
|
|
Eigenvalues -- 1.75167 1.80086 1.81051 1.85090 1.88072
|
|
1 1 C 1S 0.00000 -0.07440 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.49449 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 3.55317 0.00000 0.00000 0.00000
|
|
4 4PX 0.00000 0.00000 0.00000 -0.00357 -0.11653
|
|
5 4PY 0.00000 0.00000 -0.36350 0.00000 0.00000
|
|
6 4PZ 0.00000 -0.11388 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.31154 1.37415
|
|
8 5PY 0.00000 0.00000 -0.77624 0.00000 0.00000
|
|
9 5PZ 0.00000 -1.45035 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.17424 0.00000 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 -0.44335 0.37457
|
|
12 6D-1 0.00000 0.00000 -0.25115 0.00000 0.00000
|
|
13 6D+2 0.00000 -0.16044 0.00000 0.00000 0.00000
|
|
14 6D-2 0.14438 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.01695 -0.00444 0.00000 0.00000
|
|
16 2S 0.00000 -0.30191 -0.24518 0.00000 0.00000
|
|
17 3S 0.00000 -1.80427 1.56470 0.00000 0.00000
|
|
18 4PX -0.06786 0.00000 0.00000 -0.22154 -0.06567
|
|
19 4PY 0.00000 0.19279 0.10761 0.00000 0.00000
|
|
20 4PZ 0.00000 0.13638 -0.11820 0.00000 0.00000
|
|
21 5PX -0.46382 0.00000 0.00000 -0.34270 -0.54933
|
|
22 5PY 0.00000 1.07180 -0.79061 0.00000 0.00000
|
|
23 5PZ 0.00000 -0.68162 0.86411 0.00000 0.00000
|
|
24 6D 0 0.00000 0.27458 -0.10530 0.00000 0.00000
|
|
25 6D+1 0.31831 0.00000 0.00000 0.07149 0.39253
|
|
26 6D-1 0.00000 0.12876 -0.25534 0.00000 0.00000
|
|
27 6D+2 0.00000 0.08392 -0.14176 0.00000 0.00000
|
|
28 6D-2 0.03402 0.00000 0.00000 -0.13212 0.20534
|
|
29 3 C 1S 0.00000 0.01695 0.00444 0.00000 0.00000
|
|
30 2S 0.00000 -0.30191 0.24518 0.00000 0.00000
|
|
31 3S 0.00000 -1.80427 -1.56470 0.00000 0.00000
|
|
32 4PX 0.06786 0.00000 0.00000 -0.22154 -0.06567
|
|
33 4PY 0.00000 -0.19279 0.10761 0.00000 0.00000
|
|
34 4PZ 0.00000 0.13638 0.11820 0.00000 0.00000
|
|
35 5PX 0.46382 0.00000 0.00000 -0.34270 -0.54933
|
|
36 5PY 0.00000 -1.07180 -0.79061 0.00000 0.00000
|
|
37 5PZ 0.00000 -0.68162 -0.86411 0.00000 0.00000
|
|
38 6D 0 0.00000 0.27458 0.10530 0.00000 0.00000
|
|
39 6D+1 -0.31831 0.00000 0.00000 0.07149 0.39253
|
|
40 6D-1 0.00000 -0.12876 -0.25534 0.00000 0.00000
|
|
41 6D+2 0.00000 0.08392 0.14176 0.00000 0.00000
|
|
42 6D-2 0.03402 0.00000 0.00000 0.13212 -0.20534
|
|
43 4 C 1S 0.00000 -0.01831 -0.00168 0.00000 0.00000
|
|
44 2S 0.00000 -0.23071 0.50745 0.00000 0.00000
|
|
45 3S 0.00000 0.21253 -0.54072 0.00000 0.00000
|
|
46 4PX 0.15895 0.00000 0.00000 -0.00499 0.19493
|
|
47 4PY 0.00000 0.03542 -0.11666 0.00000 0.00000
|
|
48 4PZ 0.00000 -0.02282 0.19440 0.00000 0.00000
|
|
49 5PX 0.82881 0.00000 0.00000 0.11592 0.26137
|
|
50 5PY 0.00000 -0.25683 0.34624 0.00000 0.00000
|
|
51 5PZ 0.00000 0.64718 -1.13677 0.00000 0.00000
|
|
52 6D 0 0.00000 0.17112 -0.19225 0.00000 0.00000
|
|
53 6D+1 0.16579 0.00000 0.00000 0.31305 0.26795
|
|
54 6D-1 0.00000 0.35149 0.00148 0.00000 0.00000
|
|
55 6D+2 0.00000 -0.09625 -0.08978 0.00000 0.00000
|
|
56 6D-2 -0.36207 0.00000 0.00000 0.07051 0.29355
|
|
57 5 C 1S 0.00000 -0.01831 0.00168 0.00000 0.00000
|
|
58 2S 0.00000 -0.23071 -0.50745 0.00000 0.00000
|
|
59 3S 0.00000 0.21253 0.54072 0.00000 0.00000
|
|
60 4PX -0.15895 0.00000 0.00000 -0.00499 0.19493
|
|
61 4PY 0.00000 -0.03542 -0.11666 0.00000 0.00000
|
|
62 4PZ 0.00000 -0.02282 -0.19440 0.00000 0.00000
|
|
63 5PX -0.82881 0.00000 0.00000 0.11592 0.26137
|
|
64 5PY 0.00000 0.25683 0.34624 0.00000 0.00000
|
|
65 5PZ 0.00000 0.64718 1.13677 0.00000 0.00000
|
|
66 6D 0 0.00000 0.17112 0.19225 0.00000 0.00000
|
|
67 6D+1 -0.16579 0.00000 0.00000 0.31305 0.26795
|
|
68 6D-1 0.00000 -0.35149 0.00148 0.00000 0.00000
|
|
69 6D+2 0.00000 -0.09625 0.08978 0.00000 0.00000
|
|
70 6D-2 -0.36207 0.00000 0.00000 -0.07051 -0.29355
|
|
71 6 H 1S 0.00000 -0.09762 0.00000 -0.18594 0.54072
|
|
72 2S 0.00000 0.10660 0.00000 0.18047 0.26302
|
|
73 3PX 0.00000 0.05670 0.00000 -0.02607 -0.36932
|
|
74 3PY 0.08286 0.00000 -0.00476 0.00000 0.00000
|
|
75 3PZ 0.00000 0.19772 0.00000 -0.22576 -0.24290
|
|
76 7 H 1S 0.00000 -0.09762 0.00000 0.18594 -0.54072
|
|
77 2S 0.00000 0.10660 0.00000 -0.18047 -0.26302
|
|
78 3PX 0.00000 -0.05670 0.00000 -0.02607 -0.36932
|
|
79 3PY -0.08286 0.00000 -0.00476 0.00000 0.00000
|
|
80 3PZ 0.00000 0.19772 0.00000 0.22576 0.24290
|
|
81 8 H 1S 0.00000 0.08701 -0.07291 0.00000 0.00000
|
|
82 2S 0.00000 -0.20184 0.09119 0.00000 0.00000
|
|
83 3PX 0.31301 0.00000 0.00000 0.62591 -0.02404
|
|
84 3PY 0.00000 -0.11538 0.16919 0.00000 0.00000
|
|
85 3PZ 0.00000 0.34141 -0.45718 0.00000 0.00000
|
|
86 9 H 1S 0.00000 0.08701 0.07291 0.00000 0.00000
|
|
87 2S 0.00000 -0.20184 -0.09119 0.00000 0.00000
|
|
88 3PX -0.31301 0.00000 0.00000 0.62591 -0.02404
|
|
89 3PY 0.00000 0.11538 0.16919 0.00000 0.00000
|
|
90 3PZ 0.00000 0.34141 0.45718 0.00000 0.00000
|
|
91 10 H 1S 0.00000 0.30770 -0.17081 0.00000 0.00000
|
|
92 2S 0.00000 0.10438 -0.29739 0.00000 0.00000
|
|
93 3PX -0.46696 0.00000 0.00000 0.21438 -0.26837
|
|
94 3PY 0.00000 -0.08741 0.21606 0.00000 0.00000
|
|
95 3PZ 0.00000 -0.20781 0.11292 0.00000 0.00000
|
|
96 11 H 1S 0.00000 0.30770 0.17081 0.00000 0.00000
|
|
97 2S 0.00000 0.10438 0.29739 0.00000 0.00000
|
|
98 3PX 0.46696 0.00000 0.00000 0.21438 -0.26837
|
|
99 3PY 0.00000 0.08741 0.21606 0.00000 0.00000
|
|
100 3PZ 0.00000 -0.20781 -0.11292 0.00000 0.00000
|
|
71 72 73 74 75
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 1.92402 1.94736 1.95918 2.00112 2.02861
|
|
1 1 C 1S -0.13236 0.00000 -0.06253 0.00000 -0.06493
|
|
2 2S -0.98721 0.00000 -0.04219 0.00000 0.12458
|
|
3 3S 6.03022 0.00000 4.11256 0.00000 1.77720
|
|
4 4PX 0.00000 0.00000 0.00000 -0.13079 0.00000
|
|
5 4PY 0.00000 0.44484 0.00000 0.00000 0.00000
|
|
6 4PZ -0.24939 0.00000 -0.36875 0.00000 -0.24529
|
|
7 5PX 0.00000 0.00000 0.00000 0.80571 0.00000
|
|
8 5PY 0.00000 -0.27457 0.00000 0.00000 0.00000
|
|
9 5PZ -2.64709 0.00000 -0.24244 0.00000 -1.24944
|
|
10 6D 0 0.52044 0.00000 -0.14457 0.00000 -0.05445
|
|
11 6D+1 0.00000 0.00000 0.00000 0.43690 0.00000
|
|
12 6D-1 0.00000 0.09320 0.00000 0.00000 0.00000
|
|
13 6D+2 0.05075 0.00000 0.21976 0.00000 -0.74342
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.06903 0.02159 0.02261 0.00000 0.01935
|
|
16 2S 0.42580 0.37347 0.39958 0.00000 0.08586
|
|
17 3S -3.68845 0.12903 -1.52696 0.00000 -0.29287
|
|
18 4PX 0.00000 0.00000 0.00000 0.01922 0.00000
|
|
19 4PY 0.08410 -0.16398 -0.12618 0.00000 0.29802
|
|
20 4PZ -0.02944 -0.12015 0.00160 0.00000 -0.55528
|
|
21 5PX 0.00000 0.00000 0.00000 -0.22287 0.00000
|
|
22 5PY 2.01700 1.45462 1.88358 0.00000 0.17550
|
|
23 5PZ 0.14630 0.12996 -1.11740 0.00000 -0.65365
|
|
24 6D 0 -0.18081 -0.33391 -0.04204 0.00000 0.11419
|
|
25 6D+1 0.00000 0.00000 0.00000 -0.17583 0.00000
|
|
26 6D-1 0.22151 0.27665 0.30614 0.00000 0.28620
|
|
27 6D+2 0.32504 0.02680 0.14938 0.00000 0.27755
|
|
28 6D-2 0.00000 0.00000 0.00000 0.10641 0.00000
|
|
29 3 C 1S 0.06903 -0.02159 0.02261 0.00000 0.01935
|
|
30 2S 0.42580 -0.37347 0.39958 0.00000 0.08586
|
|
31 3S -3.68845 -0.12903 -1.52696 0.00000 -0.29287
|
|
32 4PX 0.00000 0.00000 0.00000 0.01922 0.00000
|
|
33 4PY -0.08410 -0.16398 0.12618 0.00000 -0.29802
|
|
34 4PZ -0.02944 0.12015 0.00160 0.00000 -0.55528
|
|
35 5PX 0.00000 0.00000 0.00000 -0.22287 0.00000
|
|
36 5PY -2.01700 1.45462 -1.88358 0.00000 -0.17550
|
|
37 5PZ 0.14630 -0.12996 -1.11740 0.00000 -0.65365
|
|
38 6D 0 -0.18081 0.33391 -0.04204 0.00000 0.11419
|
|
39 6D+1 0.00000 0.00000 0.00000 -0.17583 0.00000
|
|
40 6D-1 -0.22151 0.27665 -0.30614 0.00000 -0.28620
|
|
41 6D+2 0.32504 -0.02680 0.14938 0.00000 0.27755
|
|
42 6D-2 0.00000 0.00000 0.00000 -0.10641 0.00000
|
|
43 4 C 1S 0.01619 0.00818 -0.00657 0.00000 0.02375
|
|
44 2S 0.60033 -0.06245 -0.27720 0.00000 -0.01320
|
|
45 3S 0.84337 1.25572 -0.40469 0.00000 -0.75911
|
|
46 4PX 0.00000 0.00000 0.00000 -0.17977 0.00000
|
|
47 4PY -0.00030 0.20696 0.08915 0.00000 -0.24732
|
|
48 4PZ 0.30971 0.16969 -0.05722 0.00000 -0.15064
|
|
49 5PX 0.00000 0.00000 0.00000 -0.07029 0.00000
|
|
50 5PY 0.03567 -1.10580 -1.21370 0.00000 0.02726
|
|
51 5PZ 0.27377 -0.91537 0.54723 0.00000 -0.65770
|
|
52 6D 0 -0.06365 0.01208 0.14603 0.00000 -0.08947
|
|
53 6D+1 0.00000 0.00000 0.00000 0.29310 0.00000
|
|
54 6D-1 0.14234 -0.24919 0.00910 0.00000 -0.27779
|
|
55 6D+2 0.30973 0.13366 -0.00390 0.00000 0.14233
|
|
56 6D-2 0.00000 0.00000 0.00000 -0.27686 0.00000
|
|
57 5 C 1S 0.01619 -0.00818 -0.00657 0.00000 0.02375
|
|
58 2S 0.60033 0.06245 -0.27720 0.00000 -0.01320
|
|
59 3S 0.84337 -1.25572 -0.40469 0.00000 -0.75911
|
|
60 4PX 0.00000 0.00000 0.00000 -0.17977 0.00000
|
|
61 4PY 0.00030 0.20696 -0.08915 0.00000 0.24732
|
|
62 4PZ 0.30971 -0.16969 -0.05722 0.00000 -0.15064
|
|
63 5PX 0.00000 0.00000 0.00000 -0.07029 0.00000
|
|
64 5PY -0.03567 -1.10580 1.21370 0.00000 -0.02726
|
|
65 5PZ 0.27377 0.91537 0.54723 0.00000 -0.65770
|
|
66 6D 0 -0.06365 -0.01208 0.14603 0.00000 -0.08947
|
|
67 6D+1 0.00000 0.00000 0.00000 0.29310 0.00000
|
|
68 6D-1 -0.14234 -0.24919 -0.00910 0.00000 0.27779
|
|
69 6D+2 0.30973 -0.13366 -0.00390 0.00000 0.14233
|
|
70 6D-2 0.00000 0.00000 0.00000 0.27686 0.00000
|
|
71 6 H 1S -0.36863 0.00000 -0.48232 0.43739 0.19435
|
|
72 2S 0.18840 0.00000 0.01132 0.01686 0.11262
|
|
73 3PX 0.15263 0.00000 -0.03829 -0.24385 -0.03615
|
|
74 3PY 0.00000 0.13941 0.00000 0.00000 0.00000
|
|
75 3PZ 0.17112 0.00000 -0.22788 0.10093 0.28121
|
|
76 7 H 1S -0.36863 0.00000 -0.48232 -0.43739 0.19435
|
|
77 2S 0.18840 0.00000 0.01132 -0.01686 0.11262
|
|
78 3PX -0.15263 0.00000 0.03829 -0.24385 0.03615
|
|
79 3PY 0.00000 0.13941 0.00000 0.00000 0.00000
|
|
80 3PZ 0.17112 0.00000 -0.22788 -0.10093 0.28121
|
|
81 8 H 1S -0.02192 -0.51580 -0.18275 0.00000 0.09158
|
|
82 2S -0.39742 -0.35838 -0.37279 0.00000 0.04625
|
|
83 3PX 0.00000 0.00000 0.00000 0.03531 0.00000
|
|
84 3PY -0.03655 -0.19582 -0.20558 0.00000 0.07023
|
|
85 3PZ -0.22471 -0.10579 0.29075 0.00000 0.13568
|
|
86 9 H 1S -0.02192 0.51580 -0.18275 0.00000 0.09158
|
|
87 2S -0.39742 0.35838 -0.37279 0.00000 0.04625
|
|
88 3PX 0.00000 0.00000 0.00000 0.03531 0.00000
|
|
89 3PY 0.03655 -0.19582 0.20558 0.00000 -0.07023
|
|
90 3PZ -0.22471 0.10579 0.29075 0.00000 0.13568
|
|
91 10 H 1S 0.11824 -0.29402 0.28056 0.00000 -0.11825
|
|
92 2S -0.07762 -0.03356 0.37839 0.00000 -0.13646
|
|
93 3PX 0.00000 0.00000 0.00000 0.60742 0.00000
|
|
94 3PY 0.13223 0.21672 0.32791 0.00000 0.03905
|
|
95 3PZ -0.04584 0.32533 0.28620 0.00000 0.26682
|
|
96 11 H 1S 0.11824 0.29402 0.28056 0.00000 -0.11825
|
|
97 2S -0.07762 0.03356 0.37839 0.00000 -0.13646
|
|
98 3PX 0.00000 0.00000 0.00000 0.60742 0.00000
|
|
99 3PY -0.13223 0.21672 -0.32791 0.00000 -0.03905
|
|
100 3PZ -0.04584 -0.32533 0.28620 0.00000 0.26682
|
|
76 77 78 79 80
|
|
(B2)--V (A2)--V (B1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 2.03530 2.04709 2.05004 2.09862 2.09994
|
|
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 0.00000 0.00000 -0.00557 0.00000 0.00000
|
|
5 4PY 0.10231 0.00000 0.00000 -0.29616 0.00000
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 1.50150 0.00000 0.00000
|
|
8 5PY -0.09262 0.00000 0.00000 -1.89383 0.00000
|
|
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 -0.32461 0.00000 0.00000
|
|
12 6D-1 -0.33705 0.00000 0.00000 -0.00175 0.00000
|
|
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.13499 0.00000 0.00000 0.53927
|
|
15 2 C 1S -0.00342 0.00000 0.00000 -0.02467 0.00000
|
|
16 2S -0.73489 0.00000 0.00000 -0.25300 0.00000
|
|
17 3S -0.24286 0.00000 0.00000 -0.01055 0.00000
|
|
18 4PX 0.00000 -0.20330 0.03106 0.00000 -0.19941
|
|
19 4PY 0.22133 0.00000 0.00000 -0.07600 0.00000
|
|
20 4PZ -0.00209 0.00000 0.00000 0.23312 0.00000
|
|
21 5PX 0.00000 -0.09372 -0.30214 0.00000 -0.10009
|
|
22 5PY -1.12553 0.00000 0.00000 0.18842 0.00000
|
|
23 5PZ 0.63705 0.00000 0.00000 1.31702 0.00000
|
|
24 6D 0 -0.21846 0.00000 0.00000 -0.11137 0.00000
|
|
25 6D+1 0.00000 -0.14972 -0.68442 0.00000 0.28124
|
|
26 6D-1 0.12672 0.00000 0.00000 -0.28080 0.00000
|
|
27 6D+2 -0.20357 0.00000 0.00000 -0.36641 0.00000
|
|
28 6D-2 0.00000 -0.43479 0.19556 0.00000 0.14948
|
|
29 3 C 1S 0.00342 0.00000 0.00000 0.02467 0.00000
|
|
30 2S 0.73489 0.00000 0.00000 0.25300 0.00000
|
|
31 3S 0.24286 0.00000 0.00000 0.01055 0.00000
|
|
32 4PX 0.00000 0.20330 0.03106 0.00000 0.19941
|
|
33 4PY 0.22133 0.00000 0.00000 -0.07600 0.00000
|
|
34 4PZ 0.00209 0.00000 0.00000 -0.23312 0.00000
|
|
35 5PX 0.00000 0.09372 -0.30214 0.00000 0.10009
|
|
36 5PY -1.12553 0.00000 0.00000 0.18842 0.00000
|
|
37 5PZ -0.63705 0.00000 0.00000 -1.31702 0.00000
|
|
38 6D 0 0.21846 0.00000 0.00000 0.11137 0.00000
|
|
39 6D+1 0.00000 0.14972 -0.68442 0.00000 -0.28124
|
|
40 6D-1 0.12672 0.00000 0.00000 -0.28080 0.00000
|
|
41 6D+2 0.20357 0.00000 0.00000 0.36641 0.00000
|
|
42 6D-2 0.00000 -0.43479 -0.19556 0.00000 0.14948
|
|
43 4 C 1S 0.01100 0.00000 0.00000 -0.04380 0.00000
|
|
44 2S -0.04146 0.00000 0.00000 -0.08604 0.00000
|
|
45 3S -1.49155 0.00000 0.00000 2.62436 0.00000
|
|
46 4PX 0.00000 -0.12766 -0.08981 0.00000 0.00316
|
|
47 4PY 0.32148 0.00000 0.00000 -0.14671 0.00000
|
|
48 4PZ 0.22777 0.00000 0.00000 0.08496 0.00000
|
|
49 5PX 0.00000 -0.08237 -0.05852 0.00000 -0.04485
|
|
50 5PY 1.97171 0.00000 0.00000 -0.63595 0.00000
|
|
51 5PZ 0.67079 0.00000 0.00000 1.42162 0.00000
|
|
52 6D 0 0.27672 0.00000 0.00000 -0.02348 0.00000
|
|
53 6D+1 0.00000 0.31265 -0.45812 0.00000 0.28561
|
|
54 6D-1 -0.03839 0.00000 0.00000 0.01409 0.00000
|
|
55 6D+2 0.12144 0.00000 0.00000 -0.34937 0.00000
|
|
56 6D-2 0.00000 -0.04175 -0.07720 0.00000 0.77593
|
|
57 5 C 1S -0.01100 0.00000 0.00000 0.04380 0.00000
|
|
58 2S 0.04146 0.00000 0.00000 0.08604 0.00000
|
|
59 3S 1.49155 0.00000 0.00000 -2.62436 0.00000
|
|
60 4PX 0.00000 0.12766 -0.08981 0.00000 -0.00316
|
|
61 4PY 0.32148 0.00000 0.00000 -0.14671 0.00000
|
|
62 4PZ -0.22777 0.00000 0.00000 -0.08496 0.00000
|
|
63 5PX 0.00000 0.08237 -0.05852 0.00000 0.04485
|
|
64 5PY 1.97171 0.00000 0.00000 -0.63595 0.00000
|
|
65 5PZ -0.67079 0.00000 0.00000 -1.42162 0.00000
|
|
66 6D 0 -0.27672 0.00000 0.00000 0.02348 0.00000
|
|
67 6D+1 0.00000 -0.31265 -0.45812 0.00000 -0.28561
|
|
68 6D-1 -0.03839 0.00000 0.00000 0.01409 0.00000
|
|
69 6D+2 -0.12144 0.00000 0.00000 0.34937 0.00000
|
|
70 6D-2 0.00000 -0.04175 0.07720 0.00000 0.77593
|
|
71 6 H 1S 0.00000 0.00000 0.23063 0.00000 0.00000
|
|
72 2S 0.00000 0.00000 0.50017 0.00000 0.00000
|
|
73 3PX 0.00000 0.00000 -0.33970 0.00000 0.00000
|
|
74 3PY -0.20326 0.06460 0.00000 0.69013 0.40842
|
|
75 3PZ 0.00000 0.00000 -0.34356 0.00000 0.00000
|
|
76 7 H 1S 0.00000 0.00000 -0.23063 0.00000 0.00000
|
|
77 2S 0.00000 0.00000 -0.50017 0.00000 0.00000
|
|
78 3PX 0.00000 0.00000 -0.33970 0.00000 0.00000
|
|
79 3PY -0.20326 -0.06460 0.00000 0.69013 -0.40842
|
|
80 3PZ 0.00000 0.00000 0.34356 0.00000 0.00000
|
|
81 8 H 1S 0.07303 0.00000 0.00000 -0.27653 0.00000
|
|
82 2S 0.35911 0.00000 0.00000 -0.06502 0.00000
|
|
83 3PX 0.00000 0.63517 0.11303 0.00000 -0.04846
|
|
84 3PY -0.19844 0.00000 0.00000 -0.17033 0.00000
|
|
85 3PZ -0.20094 0.00000 0.00000 0.13627 0.00000
|
|
86 9 H 1S -0.07303 0.00000 0.00000 0.27653 0.00000
|
|
87 2S -0.35911 0.00000 0.00000 0.06502 0.00000
|
|
88 3PX 0.00000 -0.63517 0.11303 0.00000 0.04846
|
|
89 3PY -0.19844 0.00000 0.00000 -0.17033 0.00000
|
|
90 3PZ 0.20094 0.00000 0.00000 -0.13627 0.00000
|
|
91 10 H 1S -0.03445 0.00000 0.00000 0.04794 0.00000
|
|
92 2S -0.05430 0.00000 0.00000 0.41493 0.00000
|
|
93 3PX 0.00000 0.40779 -0.19184 0.00000 -0.14995
|
|
94 3PY -0.46512 0.00000 0.00000 -0.11454 0.00000
|
|
95 3PZ -0.10491 0.00000 0.00000 -0.12535 0.00000
|
|
96 11 H 1S 0.03445 0.00000 0.00000 -0.04794 0.00000
|
|
97 2S 0.05430 0.00000 0.00000 -0.41493 0.00000
|
|
98 3PX 0.00000 -0.40779 -0.19184 0.00000 0.14995
|
|
99 3PY -0.46512 0.00000 0.00000 -0.11454 0.00000
|
|
100 3PZ 0.10491 0.00000 0.00000 0.12535 0.00000
|
|
81 82 83 84 85
|
|
(B2)--V (B2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 2.13189 2.18319 2.19848 2.30227 2.30252
|
|
1 1 C 1S 0.00000 0.00000 -0.04291 0.00000 0.05803
|
|
2 2S 0.00000 0.00000 -0.80097 0.00000 0.64032
|
|
3 3S 0.00000 0.00000 2.17988 0.00000 -4.38137
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY -0.21990 -0.40852 0.00000 0.15393 0.00000
|
|
6 4PZ 0.00000 0.00000 0.22439 0.00000 0.18467
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY -2.69472 -0.73755 0.00000 -0.49470 0.00000
|
|
9 5PZ 0.00000 0.00000 -0.33950 0.00000 1.91353
|
|
10 6D 0 0.00000 0.00000 0.27887 0.00000 -0.12606
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.62897 0.91732 0.00000 0.21406 0.00000
|
|
13 6D+2 0.00000 0.00000 0.14875 0.00000 -0.40231
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S -0.00224 -0.08252 -0.01344 0.04767 -0.07447
|
|
16 2S 0.39612 -0.36112 0.44196 0.41301 -0.95305
|
|
17 3S -0.95134 2.10437 1.05771 -3.54382 4.71258
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.23728 -0.23027 -0.22767 0.20939 -0.17888
|
|
20 4PZ 0.23320 0.03273 -0.50300 0.50605 -0.13725
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY -0.25424 -1.17464 0.19800 1.10359 -2.35506
|
|
23 5PZ 2.78592 -0.34831 -1.20635 1.89946 -0.86705
|
|
24 6D 0 0.12280 0.41309 0.34937 -0.36484 0.10241
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.17333 -0.02811 -0.04277 -0.21866 0.36319
|
|
27 6D+2 0.00124 -0.50564 -0.23722 0.30274 -0.34702
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.00224 0.08252 -0.01344 -0.04767 -0.07447
|
|
30 2S -0.39612 0.36112 0.44196 -0.41301 -0.95305
|
|
31 3S 0.95134 -2.10437 1.05771 3.54382 4.71258
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY -0.23728 -0.23027 0.22767 0.20939 0.17888
|
|
34 4PZ -0.23320 -0.03273 -0.50300 -0.50605 -0.13725
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -0.25424 -1.17464 -0.19800 1.10359 2.35506
|
|
37 5PZ -2.78592 0.34831 -1.20635 -1.89946 -0.86705
|
|
38 6D 0 -0.12280 -0.41309 0.34937 0.36484 0.10241
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 -0.17333 -0.02811 0.04277 -0.21866 -0.36319
|
|
41 6D+2 -0.00124 0.50564 -0.23722 -0.30274 -0.34702
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.02941 -0.05056 0.05360 -0.07402 0.03376
|
|
44 2S -0.11204 -0.65591 0.14210 -0.33741 0.47232
|
|
45 3S 0.14605 1.11038 -1.97588 5.08044 -2.61943
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.39902 -0.31285 -0.15118 -0.28753 -0.08865
|
|
48 4PZ -0.00815 -0.30129 -0.36798 0.56051 -0.35683
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 2.43503 -1.36001 -0.41448 -0.52106 0.21948
|
|
51 5PZ 1.82017 -0.11035 -0.94601 2.47481 -1.54175
|
|
52 6D 0 0.24513 -0.09816 -0.70281 0.31877 -0.14191
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.01475 -0.22733 -0.31686 0.02965 0.19181
|
|
55 6D+2 0.56894 -0.36012 0.20407 -0.55077 0.21110
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.02941 0.05056 0.05360 0.07402 0.03376
|
|
58 2S 0.11204 0.65591 0.14210 0.33741 0.47232
|
|
59 3S -0.14605 -1.11038 -1.97588 -5.08044 -2.61943
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.39902 -0.31285 0.15118 -0.28753 0.08865
|
|
62 4PZ 0.00815 0.30129 -0.36798 -0.56051 -0.35683
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 2.43503 -1.36001 0.41448 -0.52106 -0.21948
|
|
65 5PZ -1.82017 0.11035 -0.94601 -2.47481 -1.54175
|
|
66 6D 0 -0.24513 0.09816 -0.70281 -0.31877 -0.14191
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.01475 -0.22733 0.31686 0.02965 -0.19181
|
|
69 6D+2 -0.56894 0.36012 0.20407 0.55077 0.21110
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.00000 0.00000 -0.26397 0.00000 0.30941
|
|
72 2S 0.00000 0.00000 -0.01065 0.00000 -0.25156
|
|
73 3PX 0.00000 0.00000 -0.06398 0.00000 -0.20569
|
|
74 3PY 0.25462 -0.27885 0.00000 -0.01918 0.00000
|
|
75 3PZ 0.00000 0.00000 -0.12014 0.00000 -0.11365
|
|
76 7 H 1S 0.00000 0.00000 -0.26397 0.00000 0.30941
|
|
77 2S 0.00000 0.00000 -0.01065 0.00000 -0.25156
|
|
78 3PX 0.00000 0.00000 0.06398 0.00000 0.20569
|
|
79 3PY 0.25462 -0.27885 0.00000 -0.01918 0.00000
|
|
80 3PZ 0.00000 0.00000 -0.12014 0.00000 -0.11365
|
|
81 8 H 1S -0.00866 -0.06425 -0.09532 0.02576 -0.06554
|
|
82 2S -0.19598 0.46326 0.03854 -0.45729 0.77684
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.17532 -0.04554 -0.10978 0.31310 -0.25416
|
|
85 3PZ -0.46965 -0.15044 0.33363 -0.06900 -0.24641
|
|
86 9 H 1S 0.00866 0.06425 -0.09532 -0.02576 -0.06554
|
|
87 2S 0.19598 -0.46326 0.03854 0.45729 0.77684
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.17532 -0.04554 0.10978 0.31310 0.25416
|
|
90 3PZ 0.46965 0.15044 0.33363 0.06900 -0.24641
|
|
91 10 H 1S 0.06375 -0.08622 0.16332 -0.05603 0.02624
|
|
92 2S 0.00836 0.30052 -0.19205 0.65348 -0.47704
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY -0.15905 0.02561 -0.10828 -0.29711 0.36069
|
|
95 3PZ -0.20539 0.16856 -0.16235 0.22067 -0.07570
|
|
96 11 H 1S -0.06375 0.08622 0.16332 0.05603 0.02624
|
|
97 2S -0.00836 -0.30052 -0.19205 -0.65348 -0.47704
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY -0.15905 0.02561 0.10828 -0.29711 -0.36069
|
|
100 3PZ 0.20539 -0.16856 -0.16235 -0.22067 -0.07570
|
|
86 87 88 89 90
|
|
(B1)--V (A1)--V (A2)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 2.37640 2.42452 2.46676 2.50439 2.55543
|
|
1 1 C 1S 0.00000 -0.03625 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.17604 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 1.46229 0.00000 0.00000 0.00000
|
|
4 4PX 0.63317 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.00000 0.00033 0.00000
|
|
6 4PZ 0.00000 0.10195 0.00000 0.00000 0.00000
|
|
7 5PX 0.49591 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.11994 0.00000
|
|
9 5PZ 0.00000 0.37368 0.00000 0.00000 0.00000
|
|
10 6D 0 0.00000 0.58402 0.00000 0.00000 0.00000
|
|
11 6D+1 -0.24521 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 -0.74552 0.00000
|
|
13 6D+2 0.00000 -0.62469 0.00000 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 -0.49780 0.00000 1.04546
|
|
15 2 C 1S 0.00000 0.03270 0.00000 -0.02486 0.00000
|
|
16 2S 0.00000 0.12792 0.00000 -0.10765 0.00000
|
|
17 3S 0.00000 -0.95514 0.00000 0.92969 0.00000
|
|
18 4PX -0.07852 0.00000 -0.06855 0.00000 -0.10400
|
|
19 4PY 0.00000 0.27937 0.00000 0.35533 0.00000
|
|
20 4PZ 0.00000 0.13060 0.00000 -0.31324 0.00000
|
|
21 5PX -0.02623 0.00000 -0.07973 0.00000 0.03335
|
|
22 5PY 0.00000 0.31010 0.00000 0.16599 0.00000
|
|
23 5PZ 0.00000 -0.02868 0.00000 -0.55644 0.00000
|
|
24 6D 0 0.00000 -0.46516 0.00000 0.62654 0.00000
|
|
25 6D+1 0.14473 0.00000 0.62937 0.00000 -0.37514
|
|
26 6D-1 0.00000 0.06252 0.00000 0.18023 0.00000
|
|
27 6D+2 0.00000 0.17938 0.00000 0.03158 0.00000
|
|
28 6D-2 0.66123 0.00000 0.30797 0.00000 0.51364
|
|
29 3 C 1S 0.00000 0.03270 0.00000 0.02486 0.00000
|
|
30 2S 0.00000 0.12792 0.00000 0.10765 0.00000
|
|
31 3S 0.00000 -0.95514 0.00000 -0.92969 0.00000
|
|
32 4PX -0.07852 0.00000 0.06855 0.00000 0.10400
|
|
33 4PY 0.00000 -0.27937 0.00000 0.35533 0.00000
|
|
34 4PZ 0.00000 0.13060 0.00000 0.31324 0.00000
|
|
35 5PX -0.02623 0.00000 0.07973 0.00000 -0.03335
|
|
36 5PY 0.00000 -0.31010 0.00000 0.16599 0.00000
|
|
37 5PZ 0.00000 -0.02868 0.00000 0.55644 0.00000
|
|
38 6D 0 0.00000 -0.46516 0.00000 -0.62654 0.00000
|
|
39 6D+1 0.14473 0.00000 -0.62937 0.00000 0.37514
|
|
40 6D-1 0.00000 -0.06252 0.00000 0.18023 0.00000
|
|
41 6D+2 0.00000 0.17938 0.00000 -0.03158 0.00000
|
|
42 6D-2 -0.66123 0.00000 0.30797 0.00000 0.51364
|
|
43 4 C 1S 0.00000 -0.00541 0.00000 0.00324 0.00000
|
|
44 2S 0.00000 0.15045 0.00000 -0.74306 0.00000
|
|
45 3S 0.00000 0.50452 0.00000 -0.59939 0.00000
|
|
46 4PX 0.02952 0.00000 0.12792 0.00000 0.02784
|
|
47 4PY 0.00000 0.27079 0.00000 -0.16370 0.00000
|
|
48 4PZ 0.00000 0.15239 0.00000 -0.01157 0.00000
|
|
49 5PX -0.01083 0.00000 0.12280 0.00000 -0.05703
|
|
50 5PY 0.00000 -0.04168 0.00000 -0.63490 0.00000
|
|
51 5PZ 0.00000 0.29304 0.00000 -0.13457 0.00000
|
|
52 6D 0 0.00000 -0.00861 0.00000 0.06219 0.00000
|
|
53 6D+1 0.32672 0.00000 0.83406 0.00000 0.13095
|
|
54 6D-1 0.00000 0.06940 0.00000 -0.30154 0.00000
|
|
55 6D+2 0.00000 -0.19009 0.00000 0.39327 0.00000
|
|
56 6D-2 -0.11807 0.00000 -0.16072 0.00000 -0.57981
|
|
57 5 C 1S 0.00000 -0.00541 0.00000 -0.00324 0.00000
|
|
58 2S 0.00000 0.15045 0.00000 0.74306 0.00000
|
|
59 3S 0.00000 0.50452 0.00000 0.59939 0.00000
|
|
60 4PX 0.02952 0.00000 -0.12792 0.00000 -0.02784
|
|
61 4PY 0.00000 -0.27079 0.00000 -0.16370 0.00000
|
|
62 4PZ 0.00000 0.15239 0.00000 0.01157 0.00000
|
|
63 5PX -0.01083 0.00000 -0.12280 0.00000 0.05703
|
|
64 5PY 0.00000 0.04168 0.00000 -0.63490 0.00000
|
|
65 5PZ 0.00000 0.29304 0.00000 0.13457 0.00000
|
|
66 6D 0 0.00000 -0.00861 0.00000 -0.06219 0.00000
|
|
67 6D+1 0.32672 0.00000 -0.83406 0.00000 -0.13095
|
|
68 6D-1 0.00000 -0.06940 0.00000 -0.30154 0.00000
|
|
69 6D+2 0.00000 -0.19009 0.00000 -0.39327 0.00000
|
|
70 6D-2 0.11807 0.00000 -0.16072 0.00000 -0.57981
|
|
71 6 H 1S 0.16490 -0.15494 0.00000 0.00000 0.00000
|
|
72 2S 0.43327 -0.27998 0.00000 0.00000 0.00000
|
|
73 3PX 0.29638 -0.58169 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.00000 -0.22104 0.31077 0.48373
|
|
75 3PZ -0.46431 -0.44988 0.00000 0.00000 0.00000
|
|
76 7 H 1S -0.16490 -0.15494 0.00000 0.00000 0.00000
|
|
77 2S -0.43327 -0.27998 0.00000 0.00000 0.00000
|
|
78 3PX 0.29638 0.58169 0.00000 0.00000 0.00000
|
|
79 3PY 0.00000 0.00000 0.22104 0.31077 -0.48373
|
|
80 3PZ 0.46431 -0.44988 0.00000 0.00000 0.00000
|
|
81 8 H 1S 0.00000 -0.07986 0.00000 -0.11882 0.00000
|
|
82 2S 0.00000 -0.04454 0.00000 -0.18439 0.00000
|
|
83 3PX -0.46787 0.00000 -0.28408 0.00000 -0.23396
|
|
84 3PY 0.00000 0.15745 0.00000 0.25030 0.00000
|
|
85 3PZ 0.00000 0.18495 0.00000 -0.01548 0.00000
|
|
86 9 H 1S 0.00000 -0.07986 0.00000 0.11882 0.00000
|
|
87 2S 0.00000 -0.04454 0.00000 0.18439 0.00000
|
|
88 3PX -0.46787 0.00000 0.28408 0.00000 0.23396
|
|
89 3PY 0.00000 -0.15745 0.00000 0.25030 0.00000
|
|
90 3PZ 0.00000 0.18495 0.00000 0.01548 0.00000
|
|
91 10 H 1S 0.00000 -0.06912 0.00000 0.24973 0.00000
|
|
92 2S 0.00000 0.02839 0.00000 0.34286 0.00000
|
|
93 3PX 0.24505 0.00000 0.45709 0.00000 0.30364
|
|
94 3PY 0.00000 -0.04341 0.00000 -0.13936 0.00000
|
|
95 3PZ 0.00000 -0.21795 0.00000 0.51498 0.00000
|
|
96 11 H 1S 0.00000 -0.06912 0.00000 -0.24973 0.00000
|
|
97 2S 0.00000 0.02839 0.00000 -0.34286 0.00000
|
|
98 3PX 0.24505 0.00000 -0.45709 0.00000 -0.30364
|
|
99 3PY 0.00000 0.04341 0.00000 -0.13936 0.00000
|
|
100 3PZ 0.00000 -0.21795 0.00000 -0.51498 0.00000
|
|
91 92 93 94 95
|
|
(A1)--V (A1)--V (B2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 2.61321 2.76123 2.77277 2.80350 2.89013
|
|
1 1 C 1S -0.07271 -0.00255 0.00000 0.02691 0.00486
|
|
2 2S -0.03151 0.31781 0.00000 0.07533 1.28674
|
|
3 3S 3.80664 0.02556 0.00000 -1.95358 -0.40355
|
|
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 0.00000 0.44550 0.00000 0.00000
|
|
6 4PZ 0.50760 0.86481 0.00000 0.23193 0.33477
|
|
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.00000 -0.03604 0.00000 0.00000
|
|
9 5PZ -1.02277 0.79883 0.00000 1.10136 0.64983
|
|
10 6D 0 -0.45817 -0.06894 0.00000 0.52705 0.23864
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.00000 -0.58070 0.00000 0.00000
|
|
13 6D+2 0.26069 0.78564 0.00000 0.06083 0.77764
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.05775 -0.03426 0.00486 -0.04067 -0.00102
|
|
16 2S 0.04333 -0.03031 -0.49335 -0.51081 0.37907
|
|
17 3S -3.10505 1.62039 -2.69022 1.97192 0.24773
|
|
18 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY -0.47451 0.31325 -0.02155 -0.11564 -0.08741
|
|
20 4PZ -0.09281 0.34181 0.27212 0.09408 -0.09868
|
|
21 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 1.22076 -0.10531 1.02825 -1.08539 -0.10507
|
|
23 5PZ 0.22859 -0.18037 0.88212 -0.25187 0.36312
|
|
24 6D 0 -0.44772 -0.07731 0.14789 0.26932 0.45657
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 -0.29843 -0.45252 0.43472 -0.24008 0.63157
|
|
27 6D+2 0.17107 -0.39388 0.34084 -0.00643 0.08112
|
|
28 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.05775 -0.03426 -0.00486 -0.04067 -0.00102
|
|
30 2S 0.04333 -0.03031 0.49335 -0.51081 0.37907
|
|
31 3S -3.10505 1.62039 2.69022 1.97192 0.24773
|
|
32 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.47451 -0.31325 -0.02155 0.11564 0.08741
|
|
34 4PZ -0.09281 0.34181 -0.27212 0.09408 -0.09868
|
|
35 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY -1.22076 0.10531 1.02825 1.08539 0.10507
|
|
37 5PZ 0.22859 -0.18037 -0.88212 -0.25187 0.36312
|
|
38 6D 0 -0.44772 -0.07731 -0.14789 0.26932 0.45657
|
|
39 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.29843 0.45252 0.43472 0.24008 -0.63157
|
|
41 6D+2 0.17107 -0.39388 -0.34084 -0.00643 0.08112
|
|
42 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S -0.00407 0.02456 -0.10909 0.02470 -0.03023
|
|
44 2S -0.01257 0.64580 -0.68927 -0.28356 -0.69017
|
|
45 3S 1.15017 -0.74748 5.59847 -1.65790 0.48123
|
|
46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.18455 -0.10839 0.05222 -0.57693 -0.01307
|
|
48 4PZ 0.39895 0.02523 -0.29636 0.58850 -0.31550
|
|
49 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY -0.19392 -0.07779 -1.63719 -0.15810 0.09286
|
|
51 5PZ 0.78239 -0.37736 1.94934 -0.20867 0.16619
|
|
52 6D 0 -0.04858 0.44370 0.53719 -0.15850 -0.38416
|
|
53 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.10328 -0.09423 0.48957 0.47469 -0.02732
|
|
55 6D+2 -0.12801 0.33131 -0.40876 0.30641 -0.20177
|
|
56 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S -0.00407 0.02456 0.10909 0.02470 -0.03023
|
|
58 2S -0.01257 0.64580 0.68927 -0.28356 -0.69017
|
|
59 3S 1.15017 -0.74748 -5.59847 -1.65790 0.48123
|
|
60 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY -0.18455 0.10839 0.05222 0.57693 0.01307
|
|
62 4PZ 0.39895 0.02523 0.29636 0.58850 -0.31550
|
|
63 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.19392 0.07779 -1.63719 0.15810 -0.09286
|
|
65 5PZ 0.78239 -0.37736 -1.94934 -0.20867 0.16619
|
|
66 6D 0 -0.04858 0.44370 -0.53719 -0.15850 -0.38416
|
|
67 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 -0.10328 0.09423 0.48957 -0.47469 0.02732
|
|
69 6D+2 -0.12801 0.33131 0.40876 0.30641 -0.20177
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S -0.59383 -0.66886 0.00000 0.00703 -0.64022
|
|
72 2S -0.16905 -0.32746 0.00000 -0.19821 -0.25628
|
|
73 3PX -0.28930 -0.51469 0.00000 -0.25391 -0.57976
|
|
74 3PY 0.00000 0.00000 0.19474 0.00000 0.00000
|
|
75 3PZ 0.56782 0.42816 0.00000 -0.21665 0.39811
|
|
76 7 H 1S -0.59383 -0.66886 0.00000 0.00703 -0.64022
|
|
77 2S -0.16905 -0.32746 0.00000 -0.19821 -0.25628
|
|
78 3PX 0.28930 0.51469 0.00000 0.25391 0.57976
|
|
79 3PY 0.00000 0.00000 0.19474 0.00000 0.00000
|
|
80 3PZ 0.56782 0.42816 0.00000 -0.21665 0.39811
|
|
81 8 H 1S 0.41799 -0.45830 0.20698 0.24881 -0.15491
|
|
82 2S -0.01691 -0.22573 -0.15991 0.29028 -0.07692
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY -0.71420 0.37729 -0.18920 -0.16702 0.29829
|
|
85 3PZ 0.05884 0.37661 -0.48893 -0.09122 -0.42526
|
|
86 9 H 1S 0.41799 -0.45830 -0.20698 0.24881 -0.15491
|
|
87 2S -0.01691 -0.22573 0.15991 0.29028 -0.07692
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.71420 -0.37729 -0.18920 0.16702 -0.29829
|
|
90 3PZ 0.05884 0.37661 0.48893 -0.09122 -0.42526
|
|
91 10 H 1S 0.16493 -0.19576 -0.17671 0.96332 0.06813
|
|
92 2S 0.22665 -0.06617 0.38467 0.34519 0.00132
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY -0.21637 0.40240 0.45531 -0.43403 -0.23349
|
|
95 3PZ 0.01922 0.01032 -0.08360 0.90138 -0.04983
|
|
96 11 H 1S 0.16493 -0.19576 0.17671 0.96332 0.06813
|
|
97 2S 0.22665 -0.06617 -0.38467 0.34519 0.00132
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.21637 -0.40240 0.45531 0.43403 0.23349
|
|
100 3PZ 0.01922 0.01032 0.08360 0.90138 -0.04983
|
|
96 97 98 99 100
|
|
(B1)--V (B2)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 2.91337 2.94123 2.97511 3.30619 3.62343
|
|
1 1 C 1S 0.00000 0.00000 0.00000 0.01042 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.05521 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.45177 0.00000
|
|
4 4PX 1.20054 0.00000 0.00000 0.00000 0.00000
|
|
5 4PY 0.00000 -0.07407 -0.47036 0.00000 -0.15621
|
|
6 4PZ 0.00000 0.00000 0.00000 0.04428 0.00000
|
|
7 5PX 1.16982 0.00000 0.00000 0.00000 0.00000
|
|
8 5PY 0.00000 0.05661 0.37065 0.00000 0.11682
|
|
9 5PZ 0.00000 0.00000 0.00000 0.05827 0.00000
|
|
10 6D 0 0.00000 0.00000 0.00000 -0.86109 0.00000
|
|
11 6D+1 1.63711 0.00000 0.00000 0.00000 0.00000
|
|
12 6D-1 0.00000 0.03162 0.46297 0.00000 -0.05249
|
|
13 6D+2 0.00000 0.00000 0.00000 -0.33433 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00000 0.03315 -0.04865 -0.02775 0.04274
|
|
16 2S 0.00000 -0.20007 -0.65497 0.32572 -0.04145
|
|
17 3S 0.00000 -1.06070 1.53121 1.44086 -2.07847
|
|
18 4PX 0.05538 0.00000 0.00000 0.00000 0.00000
|
|
19 4PY 0.00000 -0.78568 0.07858 0.43560 -0.19939
|
|
20 4PZ 0.00000 -0.23140 0.51362 0.10167 -0.17232
|
|
21 5PX -0.11251 0.00000 0.00000 0.00000 0.00000
|
|
22 5PY 0.00000 -0.25995 -0.33461 0.13236 0.43534
|
|
23 5PZ 0.00000 -0.02993 -0.92433 -0.18263 0.33265
|
|
24 6D 0 0.00000 0.23640 -0.25304 -0.72167 0.45733
|
|
25 6D+1 -0.12728 0.00000 0.00000 0.00000 0.00000
|
|
26 6D-1 0.00000 -0.38283 -0.76282 0.73370 -0.79987
|
|
27 6D+2 0.00000 0.61144 -0.22406 -0.90706 0.71331
|
|
28 6D-2 -0.37132 0.00000 0.00000 0.00000 0.00000
|
|
29 3 C 1S 0.00000 -0.03315 0.04865 -0.02775 -0.04274
|
|
30 2S 0.00000 0.20007 0.65497 0.32572 0.04145
|
|
31 3S 0.00000 1.06070 -1.53121 1.44086 2.07847
|
|
32 4PX 0.05538 0.00000 0.00000 0.00000 0.00000
|
|
33 4PY 0.00000 -0.78568 0.07858 -0.43560 -0.19939
|
|
34 4PZ 0.00000 0.23140 -0.51362 0.10167 0.17232
|
|
35 5PX -0.11251 0.00000 0.00000 0.00000 0.00000
|
|
36 5PY 0.00000 -0.25995 -0.33461 -0.13236 0.43534
|
|
37 5PZ 0.00000 0.02993 0.92433 -0.18263 -0.33265
|
|
38 6D 0 0.00000 -0.23640 0.25304 -0.72167 -0.45733
|
|
39 6D+1 -0.12728 0.00000 0.00000 0.00000 0.00000
|
|
40 6D-1 0.00000 -0.38283 -0.76282 -0.73370 -0.79987
|
|
41 6D+2 0.00000 -0.61144 0.22406 -0.90706 -0.71331
|
|
42 6D-2 0.37132 0.00000 0.00000 0.00000 0.00000
|
|
43 4 C 1S 0.00000 0.01994 0.02486 0.03128 -0.05665
|
|
44 2S 0.00000 -0.11657 0.04827 -0.10184 0.15217
|
|
45 3S 0.00000 -0.57681 -1.40175 -1.08157 3.16897
|
|
46 4PX -0.04202 0.00000 0.00000 0.00000 0.00000
|
|
47 4PY 0.00000 -0.38650 0.45510 -0.00527 0.27474
|
|
48 4PZ 0.00000 0.38388 0.43343 0.34257 -0.30675
|
|
49 5PX -0.02537 0.00000 0.00000 0.00000 0.00000
|
|
50 5PY 0.00000 0.07247 -0.37452 -0.16055 -0.43073
|
|
51 5PZ 0.00000 0.28253 -1.05104 -0.13232 0.57088
|
|
52 6D 0 0.00000 -0.31324 0.93369 -0.58127 0.80458
|
|
53 6D+1 -0.16382 0.00000 0.00000 0.00000 0.00000
|
|
54 6D-1 0.00000 0.31214 0.46200 0.59793 -1.56885
|
|
55 6D+2 0.00000 0.10325 0.62465 0.04631 -0.19956
|
|
56 6D-2 0.03324 0.00000 0.00000 0.00000 0.00000
|
|
57 5 C 1S 0.00000 -0.01994 -0.02486 0.03128 0.05665
|
|
58 2S 0.00000 0.11657 -0.04827 -0.10184 -0.15217
|
|
59 3S 0.00000 0.57681 1.40175 -1.08157 -3.16897
|
|
60 4PX -0.04202 0.00000 0.00000 0.00000 0.00000
|
|
61 4PY 0.00000 -0.38650 0.45510 0.00527 0.27474
|
|
62 4PZ 0.00000 -0.38388 -0.43343 0.34257 0.30675
|
|
63 5PX -0.02537 0.00000 0.00000 0.00000 0.00000
|
|
64 5PY 0.00000 0.07247 -0.37452 0.16055 -0.43073
|
|
65 5PZ 0.00000 -0.28253 1.05104 -0.13232 -0.57088
|
|
66 6D 0 0.00000 0.31324 -0.93369 -0.58127 -0.80458
|
|
67 6D+1 -0.16382 0.00000 0.00000 0.00000 0.00000
|
|
68 6D-1 0.00000 0.31214 0.46200 -0.59793 -1.56885
|
|
69 6D+2 0.00000 -0.10325 -0.62465 0.04631 0.19956
|
|
70 6D-2 -0.03324 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 1.39222 0.00000 0.00000 0.18619 0.00000
|
|
72 2S 0.57521 0.00000 0.00000 0.02703 0.00000
|
|
73 3PX 0.88824 0.00000 0.00000 0.24539 0.00000
|
|
74 3PY 0.00000 0.02969 -0.13777 0.00000 0.07908
|
|
75 3PZ -0.62605 0.00000 0.00000 0.14013 0.00000
|
|
76 7 H 1S -1.39222 0.00000 0.00000 0.18619 0.00000
|
|
77 2S -0.57521 0.00000 0.00000 0.02703 0.00000
|
|
78 3PX 0.88824 0.00000 0.00000 -0.24539 0.00000
|
|
79 3PY 0.00000 0.02969 -0.13777 0.00000 0.07908
|
|
80 3PZ 0.62605 0.00000 0.00000 0.14013 0.00000
|
|
81 8 H 1S 0.00000 1.07354 0.04952 -1.27303 0.94608
|
|
82 2S 0.00000 0.38999 0.09871 -0.24158 0.03377
|
|
83 3PX 0.22579 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00000 -0.90834 -0.16215 0.79782 -0.60962
|
|
85 3PZ 0.00000 -0.28982 0.39611 0.29685 -0.05258
|
|
86 9 H 1S 0.00000 -1.07354 -0.04952 -1.27303 -0.94608
|
|
87 2S 0.00000 -0.38999 -0.09871 -0.24158 -0.03377
|
|
88 3PX 0.22579 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 -0.90834 -0.16215 -0.79782 -0.60962
|
|
90 3PZ 0.00000 0.28982 -0.39611 0.29685 0.05258
|
|
91 10 H 1S 0.00000 0.65846 0.09685 0.77037 -1.50396
|
|
92 2S 0.00000 0.25407 -0.10568 0.13601 -0.06889
|
|
93 3PX -0.05948 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00000 -0.36466 0.44927 -0.42614 0.53243
|
|
95 3PZ 0.00000 0.47169 0.46856 0.33600 -0.78534
|
|
96 11 H 1S 0.00000 -0.65846 -0.09685 0.77037 1.50396
|
|
97 2S 0.00000 -0.25407 0.10568 0.13601 0.06889
|
|
98 3PX -0.05948 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.00000 -0.36466 0.44927 0.42614 0.53243
|
|
100 3PZ 0.00000 -0.47169 -0.46856 0.33600 0.78534
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.02945
|
|
2 2S -0.05170 0.14547
|
|
3 3S -0.05253 0.08271 0.05771
|
|
4 4PX 0.00000 0.00000 0.00000 0.18030
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18377
|
|
6 4PZ 0.00207 -0.00766 -0.02490 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.08192 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08302
|
|
9 5PZ -0.00024 0.00218 -0.01248 0.00000 0.00000
|
|
10 6D 0 -0.00001 0.00035 0.00020 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00956 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01557
|
|
13 6D+2 0.00153 -0.00255 -0.00198 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00597 -0.01215 0.00238 0.00000 -0.02637
|
|
16 2S -0.01090 0.02129 -0.00058 0.00000 0.05392
|
|
17 3S -0.00991 0.02546 0.00369 0.00000 0.06441
|
|
18 4PX 0.00000 0.00000 0.00000 0.02010 0.00000
|
|
19 4PY 0.02222 -0.04787 -0.04163 0.00000 -0.08875
|
|
20 4PZ -0.02016 0.04267 0.03463 0.00000 0.08867
|
|
21 5PX 0.00000 0.00000 0.00000 0.00432 0.00000
|
|
22 5PY 0.01100 -0.02598 -0.01814 0.00000 -0.05614
|
|
23 5PZ -0.00519 0.01322 0.01073 0.00000 0.03105
|
|
24 6D 0 -0.00010 0.00030 -0.00040 0.00000 0.00510
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00664 0.00000
|
|
26 6D-1 0.00443 -0.00886 -0.00686 0.00000 -0.00937
|
|
27 6D+2 0.00215 -0.00404 -0.00232 0.00000 -0.00006
|
|
28 6D-2 0.00000 0.00000 0.00000 -0.00498 0.00000
|
|
29 3 C 1S 0.00597 -0.01215 0.00238 0.00000 0.02637
|
|
30 2S -0.01090 0.02129 -0.00058 0.00000 -0.05392
|
|
31 3S -0.00991 0.02546 0.00369 0.00000 -0.06441
|
|
32 4PX 0.00000 0.00000 0.00000 0.02010 0.00000
|
|
33 4PY -0.02222 0.04787 0.04163 0.00000 -0.08875
|
|
34 4PZ -0.02016 0.04267 0.03463 0.00000 -0.08867
|
|
35 5PX 0.00000 0.00000 0.00000 0.00432 0.00000
|
|
36 5PY -0.01100 0.02598 0.01814 0.00000 -0.05614
|
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37 5PZ -0.00519 0.01322 0.01073 0.00000 -0.03105
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92 2S -0.01743 0.00185 0.00000 -0.00439 0.00077
|
|
93 3PX 0.00000 0.00000 0.00044 0.00000 0.00000
|
|
94 3PY 0.00209 0.00009 0.00000 0.00032 0.00027
|
|
95 3PZ -0.00124 0.00049 0.00000 -0.00022 0.00007
|
|
96 11 H 1S -0.00308 0.00055 0.00000 0.00707 0.00016
|
|
97 2S 0.00169 0.00113 0.00000 0.00298 0.00091
|
|
98 3PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
99 3PY -0.00021 -0.00022 0.00000 0.00043 -0.00025
|
|
100 3PZ -0.00090 -0.00009 0.00000 0.00019 -0.00010
|
|
56 57 58 59 60
|
|
56 6D-2 0.00054
|
|
57 5 C 1S 0.00000 1.03152
|
|
58 2S 0.00000 -0.05529 0.14654
|
|
59 3S 0.00000 -0.06638 0.11394 0.10064
|
|
60 4PX -0.00854 0.00000 0.00000 0.00000 0.15206
|
|
61 4PY 0.00000 0.00044 0.00334 0.00384 0.00000
|
|
62 4PZ 0.00000 -0.00294 0.00865 -0.01614 0.00000
|
|
63 5PX -0.00675 0.00000 0.00000 0.00000 0.11413
|
|
64 5PY 0.00000 -0.00635 0.01247 0.01423 0.00000
|
|
65 5PZ 0.00000 -0.00629 0.01088 0.00508 0.00000
|
|
66 6D 0 0.00000 -0.00077 0.00263 0.00082 0.00000
|
|
67 6D+1 -0.00070 0.00000 0.00000 0.00000 0.01164
|
|
68 6D-1 0.00000 0.00133 -0.00176 -0.00009 0.00000
|
|
69 6D+2 0.00000 0.00158 -0.00400 -0.00337 0.00000
|
|
70 6D-2 0.00022 0.00000 0.00000 0.00000 -0.00075
|
|
71 6 H 1S -0.00145 -0.00256 0.00670 0.00566 0.02344
|
|
72 2S -0.00103 -0.00204 0.00488 0.00489 0.02066
|
|
73 3PX -0.00002 -0.00007 0.00029 0.00022 0.00006
|
|
74 3PY -0.00002 0.00001 -0.00005 0.00032 0.00020
|
|
75 3PZ 0.00005 -0.00011 0.00021 0.00045 -0.00063
|
|
76 7 H 1S 0.00145 -0.00256 0.00670 0.00566 -0.02344
|
|
77 2S 0.00103 -0.00204 0.00488 0.00489 -0.02066
|
|
78 3PX -0.00002 0.00007 -0.00029 -0.00022 0.00006
|
|
79 3PY 0.00002 0.00001 -0.00005 0.00032 -0.00020
|
|
80 3PZ -0.00005 -0.00011 0.00021 0.00045 0.00063
|
|
81 8 H 1S 0.00000 -0.00433 0.01026 0.02201 0.00000
|
|
82 2S 0.00000 -0.00226 0.00565 0.00935 0.00000
|
|
83 3PX 0.00015 0.00000 0.00000 0.00000 -0.00064
|
|
84 3PY 0.00000 -0.00006 0.00010 -0.00109 0.00000
|
|
85 3PZ 0.00000 0.00017 -0.00037 -0.00055 0.00000
|
|
86 9 H 1S 0.00000 0.00824 -0.01858 -0.01944 0.00000
|
|
87 2S 0.00000 0.00551 -0.01081 -0.00806 0.00000
|
|
88 3PX -0.00033 0.00000 0.00000 0.00000 0.00529
|
|
89 3PY 0.00000 0.00037 -0.00055 -0.00151 0.00000
|
|
90 3PZ 0.00000 0.00071 -0.00149 -0.00086 0.00000
|
|
91 10 H 1S 0.00000 0.00742 -0.01607 -0.03599 0.00000
|
|
92 2S 0.00000 0.00496 -0.01000 -0.01659 0.00000
|
|
93 3PX 0.00003 0.00000 0.00000 0.00000 0.00148
|
|
94 3PY 0.00000 0.00058 -0.00120 0.00005 0.00000
|
|
95 3PZ 0.00000 0.00068 -0.00113 -0.00248 0.00000
|
|
96 11 H 1S 0.00000 -0.04102 0.07558 0.07386 0.00000
|
|
97 2S 0.00000 -0.00722 0.01434 0.01696 0.00000
|
|
98 3PX -0.00032 0.00000 0.00000 0.00000 0.00573
|
|
99 3PY 0.00000 -0.00330 0.00552 0.00528 0.00000
|
|
100 3PZ 0.00000 -0.00473 0.00804 0.00686 0.00000
|
|
61 62 63 64 65
|
|
61 4PY 0.19283
|
|
62 4PZ -0.00481 0.20236
|
|
63 5PX 0.00000 0.00000 0.08755
|
|
64 5PY 0.07206 -0.00613 0.00000 0.02953
|
|
65 5PZ -0.00145 0.06583 0.00000 0.00017 0.02467
|
|
66 6D 0 -0.01174 0.00469 0.00000 -0.00444 0.00091
|
|
67 6D+1 0.00000 0.00000 0.00892 0.00000 0.00000
|
|
68 6D-1 -0.00192 -0.01094 0.00000 -0.00087 -0.00403
|
|
69 6D+2 -0.00920 0.00279 0.00000 -0.00366 0.00039
|
|
70 6D-2 0.00000 0.00000 -0.00145 0.00000 0.00000
|
|
71 6 H 1S 0.00004 0.00796 0.02145 -0.00119 0.00310
|
|
72 2S -0.00051 0.00781 0.01612 0.00007 0.00420
|
|
73 3PX 0.00029 0.00004 0.00025 -0.00004 -0.00009
|
|
74 3PY -0.00029 0.00043 0.00018 0.00003 0.00056
|
|
75 3PZ 0.00018 0.00041 -0.00075 0.00027 0.00044
|
|
76 7 H 1S 0.00004 0.00796 -0.02145 -0.00119 0.00310
|
|
77 2S -0.00051 0.00781 -0.01612 0.00007 0.00420
|
|
78 3PX -0.00029 -0.00004 0.00025 0.00004 0.00009
|
|
79 3PY -0.00029 0.00043 -0.00018 0.00003 0.00056
|
|
80 3PZ 0.00018 0.00041 0.00075 0.00027 0.00044
|
|
81 8 H 1S 0.01661 0.00328 0.00000 0.01422 -0.00152
|
|
82 2S 0.01503 0.00168 0.00000 0.00876 -0.00056
|
|
83 3PX 0.00000 0.00000 -0.00109 0.00000 0.00000
|
|
84 3PY 0.00064 -0.00012 0.00000 -0.00028 0.00007
|
|
85 3PZ 0.00018 -0.00020 0.00000 0.00004 0.00000
|
|
86 9 H 1S 0.01519 -0.02143 0.00000 0.00350 -0.00812
|
|
87 2S 0.01682 -0.01066 0.00000 0.00578 -0.00285
|
|
88 3PX 0.00000 0.00000 0.00414 0.00000 0.00000
|
|
89 3PY -0.00126 -0.00068 0.00000 -0.00078 -0.00074
|
|
90 3PZ 0.00108 -0.00359 0.00000 0.00032 -0.00147
|
|
91 10 H 1S -0.02802 0.00957 0.00000 -0.01854 -0.00308
|
|
92 2S -0.01825 0.01193 0.00000 -0.00965 0.00169
|
|
93 3PX 0.00000 0.00000 0.00055 0.00000 0.00000
|
|
94 3PY -0.00299 0.00004 0.00000 -0.00093 0.00021
|
|
95 3PZ -0.00189 -0.00125 0.00000 -0.00146 -0.00090
|
|
96 11 H 1S -0.09324 -0.13778 0.00000 -0.02595 -0.04121
|
|
97 2S -0.03737 -0.05453 0.00000 -0.01187 -0.01743
|
|
98 3PX 0.00000 0.00000 0.00430 0.00000 0.00000
|
|
99 3PY -0.00030 -0.00766 0.00000 0.00053 -0.00209
|
|
100 3PZ -0.00758 -0.00524 0.00000 -0.00204 -0.00124
|
|
66 67 68 69 70
|
|
66 6D 0 0.00125
|
|
67 6D+1 0.00000 0.00095
|
|
68 6D-1 0.00012 0.00000 0.00154
|
|
69 6D+2 0.00077 0.00000 0.00012 0.00078
|
|
70 6D-2 0.00000 -0.00021 0.00000 0.00000 0.00054
|
|
71 6 H 1S -0.00144 0.00026 -0.00090 -0.00005 0.00145
|
|
72 2S -0.00077 0.00084 -0.00057 -0.00019 0.00103
|
|
73 3PX -0.00012 -0.00004 -0.00006 0.00000 0.00002
|
|
74 3PY -0.00012 0.00002 -0.00019 -0.00008 -0.00002
|
|
75 3PZ -0.00006 0.00003 -0.00005 -0.00004 -0.00005
|
|
76 7 H 1S -0.00144 -0.00026 -0.00090 -0.00005 -0.00145
|
|
77 2S -0.00077 -0.00084 -0.00057 -0.00019 -0.00103
|
|
78 3PX 0.00012 -0.00004 0.00006 0.00000 0.00002
|
|
79 3PY -0.00012 -0.00002 -0.00019 -0.00008 0.00002
|
|
80 3PZ -0.00006 -0.00003 -0.00005 -0.00004 0.00005
|
|
81 8 H 1S 0.00026 0.00000 -0.00117 0.00124 0.00000
|
|
82 2S -0.00006 0.00000 -0.00035 0.00034 0.00000
|
|
83 3PX 0.00000 -0.00013 0.00000 0.00000 0.00033
|
|
84 3PY -0.00002 0.00000 0.00010 -0.00010 0.00000
|
|
85 3PZ 0.00004 0.00000 -0.00015 0.00000 0.00000
|
|
86 9 H 1S -0.00469 0.00000 -0.00636 -0.00314 0.00000
|
|
87 2S -0.00279 0.00000 -0.00221 -0.00170 0.00000
|
|
88 3PX 0.00000 0.00045 0.00000 0.00000 -0.00015
|
|
89 3PY -0.00003 0.00000 -0.00045 -0.00006 0.00000
|
|
90 3PZ 0.00002 0.00000 0.00046 0.00005 0.00000
|
|
91 10 H 1S 0.00055 0.00000 -0.00707 0.00016 0.00000
|
|
92 2S 0.00113 0.00000 -0.00298 0.00091 0.00000
|
|
93 3PX 0.00000 0.00002 0.00000 0.00000 0.00032
|
|
94 3PY 0.00022 0.00000 0.00043 0.00025 0.00000
|
|
95 3PZ -0.00009 0.00000 -0.00019 -0.00010 0.00000
|
|
96 11 H 1S 0.00463 0.00000 0.00884 0.00059 0.00000
|
|
97 2S 0.00185 0.00000 0.00439 0.00077 0.00000
|
|
98 3PX 0.00000 0.00044 0.00000 0.00000 -0.00003
|
|
99 3PY -0.00009 0.00000 0.00032 -0.00027 0.00000
|
|
100 3PZ 0.00049 0.00000 0.00022 0.00007 0.00000
|
|
71 72 73 74 75
|
|
71 6 H 1S 0.18838
|
|
72 2S 0.06695 0.02839
|
|
73 3PX 0.01161 0.00343 0.00090
|
|
74 3PY 0.00000 0.00000 0.00000 0.00013
|
|
75 3PZ -0.00851 -0.00259 -0.00052 0.00000 0.00052
|
|
76 7 H 1S -0.01298 -0.01741 0.00458 0.00000 0.00264
|
|
77 2S -0.01741 -0.00956 0.00066 0.00000 0.00193
|
|
78 3PX -0.00458 -0.00066 -0.00064 0.00000 0.00012
|
|
79 3PY 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
80 3PZ 0.00264 0.00193 -0.00012 0.00000 -0.00011
|
|
81 8 H 1S -0.00466 -0.00165 -0.00010 -0.00137 0.00045
|
|
82 2S 0.00039 0.00004 0.00016 -0.00069 0.00012
|
|
83 3PX -0.00011 0.00024 -0.00002 -0.00001 0.00002
|
|
84 3PY 0.00052 0.00030 0.00001 0.00002 -0.00001
|
|
85 3PZ -0.00094 -0.00061 -0.00006 0.00008 -0.00004
|
|
86 9 H 1S -0.00466 -0.00165 -0.00010 0.00137 0.00045
|
|
87 2S 0.00039 0.00004 0.00016 0.00069 0.00012
|
|
88 3PX -0.00011 0.00024 -0.00002 0.00001 0.00002
|
|
89 3PY -0.00052 -0.00030 -0.00001 0.00002 0.00001
|
|
90 3PZ -0.00094 -0.00061 -0.00006 -0.00008 -0.00004
|
|
91 10 H 1S -0.00480 -0.00389 -0.00025 0.00040 -0.00032
|
|
92 2S -0.00541 -0.00293 -0.00040 0.00025 -0.00011
|
|
93 3PX 0.00089 0.00078 0.00000 -0.00001 -0.00002
|
|
94 3PY 0.00005 0.00006 -0.00001 0.00000 0.00000
|
|
95 3PZ 0.00037 0.00010 0.00003 0.00000 -0.00002
|
|
96 11 H 1S -0.00480 -0.00389 -0.00025 -0.00040 -0.00032
|
|
97 2S -0.00541 -0.00293 -0.00040 -0.00025 -0.00011
|
|
98 3PX 0.00089 0.00078 0.00000 0.00001 -0.00002
|
|
99 3PY -0.00005 -0.00006 0.00001 0.00000 0.00000
|
|
100 3PZ 0.00037 0.00010 0.00003 0.00000 -0.00002
|
|
76 77 78 79 80
|
|
76 7 H 1S 0.18838
|
|
77 2S 0.06695 0.02839
|
|
78 3PX -0.01161 -0.00343 0.00090
|
|
79 3PY 0.00000 0.00000 0.00000 0.00013
|
|
80 3PZ -0.00851 -0.00259 0.00052 0.00000 0.00052
|
|
81 8 H 1S -0.00466 -0.00165 0.00010 -0.00137 0.00045
|
|
82 2S 0.00039 0.00004 -0.00016 -0.00069 0.00012
|
|
83 3PX 0.00011 -0.00024 -0.00002 0.00001 -0.00002
|
|
84 3PY 0.00052 0.00030 -0.00001 0.00002 -0.00001
|
|
85 3PZ -0.00094 -0.00061 0.00006 0.00008 -0.00004
|
|
86 9 H 1S -0.00466 -0.00165 0.00010 0.00137 0.00045
|
|
87 2S 0.00039 0.00004 -0.00016 0.00069 0.00012
|
|
88 3PX 0.00011 -0.00024 -0.00002 -0.00001 -0.00002
|
|
89 3PY -0.00052 -0.00030 0.00001 0.00002 0.00001
|
|
90 3PZ -0.00094 -0.00061 0.00006 -0.00008 -0.00004
|
|
91 10 H 1S -0.00480 -0.00389 0.00025 0.00040 -0.00032
|
|
92 2S -0.00541 -0.00293 0.00040 0.00025 -0.00011
|
|
93 3PX -0.00089 -0.00078 0.00000 0.00001 0.00002
|
|
94 3PY 0.00005 0.00006 0.00001 0.00000 0.00000
|
|
95 3PZ 0.00037 0.00010 -0.00003 0.00000 -0.00002
|
|
96 11 H 1S -0.00480 -0.00389 0.00025 -0.00040 -0.00032
|
|
97 2S -0.00541 -0.00293 0.00040 -0.00025 -0.00011
|
|
98 3PX -0.00089 -0.00078 0.00000 -0.00001 0.00002
|
|
99 3PY -0.00005 -0.00006 -0.00001 0.00000 0.00000
|
|
100 3PZ 0.00037 0.00010 -0.00003 0.00000 -0.00002
|
|
81 82 83 84 85
|
|
81 8 H 1S 0.19010
|
|
82 2S 0.06528 0.02405
|
|
83 3PX 0.00000 0.00000 0.00022
|
|
84 3PY -0.01451 -0.00456 0.00000 0.00124
|
|
85 3PZ -0.00439 -0.00140 0.00000 0.00034 0.00025
|
|
86 9 H 1S -0.00693 -0.00574 0.00000 -0.00026 0.00016
|
|
87 2S -0.00574 -0.00280 0.00000 0.00015 0.00021
|
|
88 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
89 3PY 0.00026 -0.00015 0.00000 -0.00005 -0.00002
|
|
90 3PZ 0.00016 0.00021 0.00000 0.00002 0.00003
|
|
91 10 H 1S -0.01130 -0.01029 0.00000 -0.00033 0.00154
|
|
92 2S -0.00877 -0.00516 0.00000 0.00024 0.00100
|
|
93 3PX 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
94 3PY -0.00117 -0.00034 0.00000 0.00008 -0.00004
|
|
95 3PZ -0.00110 -0.00101 0.00000 -0.00003 -0.00003
|
|
96 11 H 1S -0.00756 -0.00638 0.00000 0.00006 -0.00020
|
|
97 2S -0.00632 -0.00379 0.00000 0.00021 -0.00007
|
|
98 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
99 3PY 0.00014 0.00003 0.00000 0.00000 -0.00001
|
|
100 3PZ -0.00008 -0.00030 0.00000 -0.00002 0.00000
|
|
86 87 88 89 90
|
|
86 9 H 1S 0.19010
|
|
87 2S 0.06528 0.02405
|
|
88 3PX 0.00000 0.00000 0.00022
|
|
89 3PY 0.01451 0.00456 0.00000 0.00124
|
|
90 3PZ -0.00439 -0.00140 0.00000 -0.00034 0.00025
|
|
91 10 H 1S -0.00756 -0.00638 0.00000 -0.00006 -0.00020
|
|
92 2S -0.00632 -0.00379 0.00000 -0.00021 -0.00007
|
|
93 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
94 3PY -0.00014 -0.00003 0.00000 0.00000 0.00001
|
|
95 3PZ -0.00008 -0.00030 0.00000 0.00002 0.00000
|
|
96 11 H 1S -0.01130 -0.01029 0.00000 0.00033 0.00154
|
|
97 2S -0.00877 -0.00516 0.00000 -0.00024 0.00100
|
|
98 3PX 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
99 3PY 0.00117 0.00034 0.00000 0.00008 0.00004
|
|
100 3PZ -0.00110 -0.00101 0.00000 0.00003 -0.00003
|
|
91 92 93 94 95
|
|
91 10 H 1S 0.19111
|
|
92 2S 0.06791 0.02620
|
|
93 3PX 0.00000 0.00000 0.00022
|
|
94 3PY -0.00874 -0.00279 0.00000 0.00054
|
|
95 3PZ 0.01215 0.00386 0.00000 -0.00055 0.00094
|
|
96 11 H 1S -0.00694 -0.00671 0.00000 0.00114 0.00101
|
|
97 2S -0.00671 -0.00343 0.00000 0.00092 0.00023
|
|
98 3PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
99 3PY -0.00114 -0.00092 0.00000 -0.00003 0.00000
|
|
100 3PZ 0.00101 0.00023 0.00000 0.00000 0.00009
|
|
96 97 98 99 100
|
|
96 11 H 1S 0.19111
|
|
97 2S 0.06791 0.02620
|
|
98 3PX 0.00000 0.00000 0.00022
|
|
99 3PY 0.00874 0.00279 0.00000 0.00054
|
|
100 3PZ 0.01215 0.00386 0.00000 0.00055 0.00094
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 1.02945
|
|
2 2S -0.05170 0.14547
|
|
3 3S -0.05253 0.08271 0.05771
|
|
4 4PX 0.00000 0.00000 0.00000 0.18030
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18377
|
|
6 4PZ 0.00207 -0.00766 -0.02490 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.08192 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08302
|
|
9 5PZ -0.00024 0.00218 -0.01248 0.00000 0.00000
|
|
10 6D 0 -0.00001 0.00035 0.00020 0.00000 0.00000
|
|
11 6D+1 0.00000 0.00000 0.00000 0.00956 0.00000
|
|
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.01557
|
|
13 6D+2 0.00153 -0.00255 -0.00198 0.00000 0.00000
|
|
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 2 C 1S 0.00597 -0.01215 0.00238 0.00000 -0.02637
|
|
16 2S -0.01090 0.02129 -0.00058 0.00000 0.05392
|
|
17 3S -0.00991 0.02546 0.00369 0.00000 0.06441
|
|
18 4PX 0.00000 0.00000 0.00000 0.02010 0.00000
|
|
19 4PY 0.02222 -0.04787 -0.04163 0.00000 -0.08875
|
|
20 4PZ -0.02016 0.04267 0.03463 0.00000 0.08867
|
|
21 5PX 0.00000 0.00000 0.00000 0.00432 0.00000
|
|
22 5PY 0.01100 -0.02598 -0.01814 0.00000 -0.05614
|
|
23 5PZ -0.00519 0.01322 0.01073 0.00000 0.03105
|
|
24 6D 0 -0.00010 0.00030 -0.00040 0.00000 0.00510
|
|
25 6D+1 0.00000 0.00000 0.00000 0.00664 0.00000
|
|
26 6D-1 0.00443 -0.00886 -0.00686 0.00000 -0.00937
|
|
27 6D+2 0.00215 -0.00404 -0.00232 0.00000 -0.00006
|
|
28 6D-2 0.00000 0.00000 0.00000 -0.00498 0.00000
|
|
29 3 C 1S 0.00597 -0.01215 0.00238 0.00000 0.02637
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85 3PZ -0.00147 0.00002 0.00000 -0.00046 0.00005
|
|
86 9 H 1S -0.00152 0.00026 0.00000 0.00117 0.00124
|
|
87 2S -0.00056 -0.00006 0.00000 0.00035 0.00034
|
|
88 3PX 0.00000 0.00000 -0.00013 0.00000 0.00000
|
|
89 3PY -0.00007 0.00002 0.00000 0.00010 0.00010
|
|
90 3PZ 0.00000 0.00004 0.00000 0.00015 0.00000
|
|
91 10 H 1S -0.04121 0.00463 0.00000 -0.00884 0.00059
|
|
92 2S -0.01743 0.00185 0.00000 -0.00439 0.00077
|
|
93 3PX 0.00000 0.00000 0.00044 0.00000 0.00000
|
|
94 3PY 0.00209 0.00009 0.00000 0.00032 0.00027
|
|
95 3PZ -0.00124 0.00049 0.00000 -0.00022 0.00007
|
|
96 11 H 1S -0.00308 0.00055 0.00000 0.00707 0.00016
|
|
97 2S 0.00169 0.00113 0.00000 0.00298 0.00091
|
|
98 3PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
99 3PY -0.00021 -0.00022 0.00000 0.00043 -0.00025
|
|
100 3PZ -0.00090 -0.00009 0.00000 0.00019 -0.00010
|
|
56 57 58 59 60
|
|
56 6D-2 0.00054
|
|
57 5 C 1S 0.00000 1.03152
|
|
58 2S 0.00000 -0.05529 0.14654
|
|
59 3S 0.00000 -0.06638 0.11394 0.10064
|
|
60 4PX -0.00854 0.00000 0.00000 0.00000 0.15206
|
|
61 4PY 0.00000 0.00044 0.00334 0.00384 0.00000
|
|
62 4PZ 0.00000 -0.00294 0.00865 -0.01614 0.00000
|
|
63 5PX -0.00675 0.00000 0.00000 0.00000 0.11413
|
|
64 5PY 0.00000 -0.00635 0.01247 0.01423 0.00000
|
|
65 5PZ 0.00000 -0.00629 0.01088 0.00508 0.00000
|
|
66 6D 0 0.00000 -0.00077 0.00263 0.00082 0.00000
|
|
67 6D+1 -0.00070 0.00000 0.00000 0.00000 0.01164
|
|
68 6D-1 0.00000 0.00133 -0.00176 -0.00009 0.00000
|
|
69 6D+2 0.00000 0.00158 -0.00400 -0.00337 0.00000
|
|
70 6D-2 0.00022 0.00000 0.00000 0.00000 -0.00075
|
|
71 6 H 1S -0.00145 -0.00256 0.00670 0.00566 0.02344
|
|
72 2S -0.00103 -0.00204 0.00488 0.00489 0.02066
|
|
73 3PX -0.00002 -0.00007 0.00029 0.00022 0.00006
|
|
74 3PY -0.00002 0.00001 -0.00005 0.00032 0.00020
|
|
75 3PZ 0.00005 -0.00011 0.00021 0.00045 -0.00063
|
|
76 7 H 1S 0.00145 -0.00256 0.00670 0.00566 -0.02344
|
|
77 2S 0.00103 -0.00204 0.00488 0.00489 -0.02066
|
|
78 3PX -0.00002 0.00007 -0.00029 -0.00022 0.00006
|
|
79 3PY 0.00002 0.00001 -0.00005 0.00032 -0.00020
|
|
80 3PZ -0.00005 -0.00011 0.00021 0.00045 0.00063
|
|
81 8 H 1S 0.00000 -0.00433 0.01026 0.02201 0.00000
|
|
82 2S 0.00000 -0.00226 0.00565 0.00935 0.00000
|
|
83 3PX 0.00015 0.00000 0.00000 0.00000 -0.00064
|
|
84 3PY 0.00000 -0.00006 0.00010 -0.00109 0.00000
|
|
85 3PZ 0.00000 0.00017 -0.00037 -0.00055 0.00000
|
|
86 9 H 1S 0.00000 0.00824 -0.01858 -0.01944 0.00000
|
|
87 2S 0.00000 0.00551 -0.01081 -0.00806 0.00000
|
|
88 3PX -0.00033 0.00000 0.00000 0.00000 0.00529
|
|
89 3PY 0.00000 0.00037 -0.00055 -0.00151 0.00000
|
|
90 3PZ 0.00000 0.00071 -0.00149 -0.00086 0.00000
|
|
91 10 H 1S 0.00000 0.00742 -0.01607 -0.03599 0.00000
|
|
92 2S 0.00000 0.00496 -0.01000 -0.01659 0.00000
|
|
93 3PX 0.00003 0.00000 0.00000 0.00000 0.00148
|
|
94 3PY 0.00000 0.00058 -0.00120 0.00005 0.00000
|
|
95 3PZ 0.00000 0.00068 -0.00113 -0.00248 0.00000
|
|
96 11 H 1S 0.00000 -0.04102 0.07558 0.07386 0.00000
|
|
97 2S 0.00000 -0.00722 0.01434 0.01696 0.00000
|
|
98 3PX -0.00032 0.00000 0.00000 0.00000 0.00573
|
|
99 3PY 0.00000 -0.00330 0.00552 0.00528 0.00000
|
|
100 3PZ 0.00000 -0.00473 0.00804 0.00686 0.00000
|
|
61 62 63 64 65
|
|
61 4PY 0.19283
|
|
62 4PZ -0.00481 0.20236
|
|
63 5PX 0.00000 0.00000 0.08755
|
|
64 5PY 0.07206 -0.00613 0.00000 0.02953
|
|
65 5PZ -0.00145 0.06583 0.00000 0.00017 0.02467
|
|
66 6D 0 -0.01174 0.00469 0.00000 -0.00444 0.00091
|
|
67 6D+1 0.00000 0.00000 0.00892 0.00000 0.00000
|
|
68 6D-1 -0.00192 -0.01094 0.00000 -0.00087 -0.00403
|
|
69 6D+2 -0.00920 0.00279 0.00000 -0.00366 0.00039
|
|
70 6D-2 0.00000 0.00000 -0.00145 0.00000 0.00000
|
|
71 6 H 1S 0.00004 0.00796 0.02145 -0.00119 0.00310
|
|
72 2S -0.00051 0.00781 0.01612 0.00007 0.00420
|
|
73 3PX 0.00029 0.00004 0.00025 -0.00004 -0.00009
|
|
74 3PY -0.00029 0.00043 0.00018 0.00003 0.00056
|
|
75 3PZ 0.00018 0.00041 -0.00075 0.00027 0.00044
|
|
76 7 H 1S 0.00004 0.00796 -0.02145 -0.00119 0.00310
|
|
77 2S -0.00051 0.00781 -0.01612 0.00007 0.00420
|
|
78 3PX -0.00029 -0.00004 0.00025 0.00004 0.00009
|
|
79 3PY -0.00029 0.00043 -0.00018 0.00003 0.00056
|
|
80 3PZ 0.00018 0.00041 0.00075 0.00027 0.00044
|
|
81 8 H 1S 0.01661 0.00328 0.00000 0.01422 -0.00152
|
|
82 2S 0.01503 0.00168 0.00000 0.00876 -0.00056
|
|
83 3PX 0.00000 0.00000 -0.00109 0.00000 0.00000
|
|
84 3PY 0.00064 -0.00012 0.00000 -0.00028 0.00007
|
|
85 3PZ 0.00018 -0.00020 0.00000 0.00004 0.00000
|
|
86 9 H 1S 0.01519 -0.02143 0.00000 0.00350 -0.00812
|
|
87 2S 0.01682 -0.01066 0.00000 0.00578 -0.00285
|
|
88 3PX 0.00000 0.00000 0.00414 0.00000 0.00000
|
|
89 3PY -0.00126 -0.00068 0.00000 -0.00078 -0.00074
|
|
90 3PZ 0.00108 -0.00359 0.00000 0.00032 -0.00147
|
|
91 10 H 1S -0.02802 0.00957 0.00000 -0.01854 -0.00308
|
|
92 2S -0.01825 0.01193 0.00000 -0.00965 0.00169
|
|
93 3PX 0.00000 0.00000 0.00055 0.00000 0.00000
|
|
94 3PY -0.00299 0.00004 0.00000 -0.00093 0.00021
|
|
95 3PZ -0.00189 -0.00125 0.00000 -0.00146 -0.00090
|
|
96 11 H 1S -0.09324 -0.13778 0.00000 -0.02595 -0.04121
|
|
97 2S -0.03737 -0.05453 0.00000 -0.01187 -0.01743
|
|
98 3PX 0.00000 0.00000 0.00430 0.00000 0.00000
|
|
99 3PY -0.00030 -0.00766 0.00000 0.00053 -0.00209
|
|
100 3PZ -0.00758 -0.00524 0.00000 -0.00204 -0.00124
|
|
66 67 68 69 70
|
|
66 6D 0 0.00125
|
|
67 6D+1 0.00000 0.00095
|
|
68 6D-1 0.00012 0.00000 0.00154
|
|
69 6D+2 0.00077 0.00000 0.00012 0.00078
|
|
70 6D-2 0.00000 -0.00021 0.00000 0.00000 0.00054
|
|
71 6 H 1S -0.00144 0.00026 -0.00090 -0.00005 0.00145
|
|
72 2S -0.00077 0.00084 -0.00057 -0.00019 0.00103
|
|
73 3PX -0.00012 -0.00004 -0.00006 0.00000 0.00002
|
|
74 3PY -0.00012 0.00002 -0.00019 -0.00008 -0.00002
|
|
75 3PZ -0.00006 0.00003 -0.00005 -0.00004 -0.00005
|
|
76 7 H 1S -0.00144 -0.00026 -0.00090 -0.00005 -0.00145
|
|
77 2S -0.00077 -0.00084 -0.00057 -0.00019 -0.00103
|
|
78 3PX 0.00012 -0.00004 0.00006 0.00000 0.00002
|
|
79 3PY -0.00012 -0.00002 -0.00019 -0.00008 0.00002
|
|
80 3PZ -0.00006 -0.00003 -0.00005 -0.00004 0.00005
|
|
81 8 H 1S 0.00026 0.00000 -0.00117 0.00124 0.00000
|
|
82 2S -0.00006 0.00000 -0.00035 0.00034 0.00000
|
|
83 3PX 0.00000 -0.00013 0.00000 0.00000 0.00033
|
|
84 3PY -0.00002 0.00000 0.00010 -0.00010 0.00000
|
|
85 3PZ 0.00004 0.00000 -0.00015 0.00000 0.00000
|
|
86 9 H 1S -0.00469 0.00000 -0.00636 -0.00314 0.00000
|
|
87 2S -0.00279 0.00000 -0.00221 -0.00170 0.00000
|
|
88 3PX 0.00000 0.00045 0.00000 0.00000 -0.00015
|
|
89 3PY -0.00003 0.00000 -0.00045 -0.00006 0.00000
|
|
90 3PZ 0.00002 0.00000 0.00046 0.00005 0.00000
|
|
91 10 H 1S 0.00055 0.00000 -0.00707 0.00016 0.00000
|
|
92 2S 0.00113 0.00000 -0.00298 0.00091 0.00000
|
|
93 3PX 0.00000 0.00002 0.00000 0.00000 0.00032
|
|
94 3PY 0.00022 0.00000 0.00043 0.00025 0.00000
|
|
95 3PZ -0.00009 0.00000 -0.00019 -0.00010 0.00000
|
|
96 11 H 1S 0.00463 0.00000 0.00884 0.00059 0.00000
|
|
97 2S 0.00185 0.00000 0.00439 0.00077 0.00000
|
|
98 3PX 0.00000 0.00044 0.00000 0.00000 -0.00003
|
|
99 3PY -0.00009 0.00000 0.00032 -0.00027 0.00000
|
|
100 3PZ 0.00049 0.00000 0.00022 0.00007 0.00000
|
|
71 72 73 74 75
|
|
71 6 H 1S 0.18838
|
|
72 2S 0.06695 0.02839
|
|
73 3PX 0.01161 0.00343 0.00090
|
|
74 3PY 0.00000 0.00000 0.00000 0.00013
|
|
75 3PZ -0.00851 -0.00259 -0.00052 0.00000 0.00052
|
|
76 7 H 1S -0.01298 -0.01741 0.00458 0.00000 0.00264
|
|
77 2S -0.01741 -0.00956 0.00066 0.00000 0.00193
|
|
78 3PX -0.00458 -0.00066 -0.00064 0.00000 0.00012
|
|
79 3PY 0.00000 0.00000 0.00000 0.00012 0.00000
|
|
80 3PZ 0.00264 0.00193 -0.00012 0.00000 -0.00011
|
|
81 8 H 1S -0.00466 -0.00165 -0.00010 -0.00137 0.00045
|
|
82 2S 0.00039 0.00004 0.00016 -0.00069 0.00012
|
|
83 3PX -0.00011 0.00024 -0.00002 -0.00001 0.00002
|
|
84 3PY 0.00052 0.00030 0.00001 0.00002 -0.00001
|
|
85 3PZ -0.00094 -0.00061 -0.00006 0.00008 -0.00004
|
|
86 9 H 1S -0.00466 -0.00165 -0.00010 0.00137 0.00045
|
|
87 2S 0.00039 0.00004 0.00016 0.00069 0.00012
|
|
88 3PX -0.00011 0.00024 -0.00002 0.00001 0.00002
|
|
89 3PY -0.00052 -0.00030 -0.00001 0.00002 0.00001
|
|
90 3PZ -0.00094 -0.00061 -0.00006 -0.00008 -0.00004
|
|
91 10 H 1S -0.00480 -0.00389 -0.00025 0.00040 -0.00032
|
|
92 2S -0.00541 -0.00293 -0.00040 0.00025 -0.00011
|
|
93 3PX 0.00089 0.00078 0.00000 -0.00001 -0.00002
|
|
94 3PY 0.00005 0.00006 -0.00001 0.00000 0.00000
|
|
95 3PZ 0.00037 0.00010 0.00003 0.00000 -0.00002
|
|
96 11 H 1S -0.00480 -0.00389 -0.00025 -0.00040 -0.00032
|
|
97 2S -0.00541 -0.00293 -0.00040 -0.00025 -0.00011
|
|
98 3PX 0.00089 0.00078 0.00000 0.00001 -0.00002
|
|
99 3PY -0.00005 -0.00006 0.00001 0.00000 0.00000
|
|
100 3PZ 0.00037 0.00010 0.00003 0.00000 -0.00002
|
|
76 77 78 79 80
|
|
76 7 H 1S 0.18838
|
|
77 2S 0.06695 0.02839
|
|
78 3PX -0.01161 -0.00343 0.00090
|
|
79 3PY 0.00000 0.00000 0.00000 0.00013
|
|
80 3PZ -0.00851 -0.00259 0.00052 0.00000 0.00052
|
|
81 8 H 1S -0.00466 -0.00165 0.00010 -0.00137 0.00045
|
|
82 2S 0.00039 0.00004 -0.00016 -0.00069 0.00012
|
|
83 3PX 0.00011 -0.00024 -0.00002 0.00001 -0.00002
|
|
84 3PY 0.00052 0.00030 -0.00001 0.00002 -0.00001
|
|
85 3PZ -0.00094 -0.00061 0.00006 0.00008 -0.00004
|
|
86 9 H 1S -0.00466 -0.00165 0.00010 0.00137 0.00045
|
|
87 2S 0.00039 0.00004 -0.00016 0.00069 0.00012
|
|
88 3PX 0.00011 -0.00024 -0.00002 -0.00001 -0.00002
|
|
89 3PY -0.00052 -0.00030 0.00001 0.00002 0.00001
|
|
90 3PZ -0.00094 -0.00061 0.00006 -0.00008 -0.00004
|
|
91 10 H 1S -0.00480 -0.00389 0.00025 0.00040 -0.00032
|
|
92 2S -0.00541 -0.00293 0.00040 0.00025 -0.00011
|
|
93 3PX -0.00089 -0.00078 0.00000 0.00001 0.00002
|
|
94 3PY 0.00005 0.00006 0.00001 0.00000 0.00000
|
|
95 3PZ 0.00037 0.00010 -0.00003 0.00000 -0.00002
|
|
96 11 H 1S -0.00480 -0.00389 0.00025 -0.00040 -0.00032
|
|
97 2S -0.00541 -0.00293 0.00040 -0.00025 -0.00011
|
|
98 3PX -0.00089 -0.00078 0.00000 -0.00001 0.00002
|
|
99 3PY -0.00005 -0.00006 -0.00001 0.00000 0.00000
|
|
100 3PZ 0.00037 0.00010 -0.00003 0.00000 -0.00002
|
|
81 82 83 84 85
|
|
81 8 H 1S 0.19010
|
|
82 2S 0.06528 0.02405
|
|
83 3PX 0.00000 0.00000 0.00022
|
|
84 3PY -0.01451 -0.00456 0.00000 0.00124
|
|
85 3PZ -0.00439 -0.00140 0.00000 0.00034 0.00025
|
|
86 9 H 1S -0.00693 -0.00574 0.00000 -0.00026 0.00016
|
|
87 2S -0.00574 -0.00280 0.00000 0.00015 0.00021
|
|
88 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000
|
|
89 3PY 0.00026 -0.00015 0.00000 -0.00005 -0.00002
|
|
90 3PZ 0.00016 0.00021 0.00000 0.00002 0.00003
|
|
91 10 H 1S -0.01130 -0.01029 0.00000 -0.00033 0.00154
|
|
92 2S -0.00877 -0.00516 0.00000 0.00024 0.00100
|
|
93 3PX 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
94 3PY -0.00117 -0.00034 0.00000 0.00008 -0.00004
|
|
95 3PZ -0.00110 -0.00101 0.00000 -0.00003 -0.00003
|
|
96 11 H 1S -0.00756 -0.00638 0.00000 0.00006 -0.00020
|
|
97 2S -0.00632 -0.00379 0.00000 0.00021 -0.00007
|
|
98 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
99 3PY 0.00014 0.00003 0.00000 0.00000 -0.00001
|
|
100 3PZ -0.00008 -0.00030 0.00000 -0.00002 0.00000
|
|
86 87 88 89 90
|
|
86 9 H 1S 0.19010
|
|
87 2S 0.06528 0.02405
|
|
88 3PX 0.00000 0.00000 0.00022
|
|
89 3PY 0.01451 0.00456 0.00000 0.00124
|
|
90 3PZ -0.00439 -0.00140 0.00000 -0.00034 0.00025
|
|
91 10 H 1S -0.00756 -0.00638 0.00000 -0.00006 -0.00020
|
|
92 2S -0.00632 -0.00379 0.00000 -0.00021 -0.00007
|
|
93 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
94 3PY -0.00014 -0.00003 0.00000 0.00000 0.00001
|
|
95 3PZ -0.00008 -0.00030 0.00000 0.00002 0.00000
|
|
96 11 H 1S -0.01130 -0.01029 0.00000 0.00033 0.00154
|
|
97 2S -0.00877 -0.00516 0.00000 -0.00024 0.00100
|
|
98 3PX 0.00000 0.00000 0.00020 0.00000 0.00000
|
|
99 3PY 0.00117 0.00034 0.00000 0.00008 0.00004
|
|
100 3PZ -0.00110 -0.00101 0.00000 0.00003 -0.00003
|
|
91 92 93 94 95
|
|
91 10 H 1S 0.19111
|
|
92 2S 0.06791 0.02620
|
|
93 3PX 0.00000 0.00000 0.00022
|
|
94 3PY -0.00874 -0.00279 0.00000 0.00054
|
|
95 3PZ 0.01215 0.00386 0.00000 -0.00055 0.00094
|
|
96 11 H 1S -0.00694 -0.00671 0.00000 0.00114 0.00101
|
|
97 2S -0.00671 -0.00343 0.00000 0.00092 0.00023
|
|
98 3PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
99 3PY -0.00114 -0.00092 0.00000 -0.00003 0.00000
|
|
100 3PZ 0.00101 0.00023 0.00000 0.00000 0.00009
|
|
96 97 98 99 100
|
|
96 11 H 1S 0.19111
|
|
97 2S 0.06791 0.02620
|
|
98 3PX 0.00000 0.00000 0.00022
|
|
99 3PY 0.00874 0.00279 0.00000 0.00054
|
|
100 3PZ 0.01215 0.00386 0.00000 0.00055 0.00094
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 2.05890
|
|
2 2S -0.02132 0.29094
|
|
3 3S -0.01887 0.13240 0.11542
|
|
4 4PX 0.00000 0.00000 0.00000 0.36059
|
|
5 4PY 0.00000 0.00000 0.00000 0.00000 0.36753
|
|
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 5PX 0.00000 0.00000 0.00000 0.08695 0.00000
|
|
8 5PY 0.00000 0.00000 0.00000 0.00000 0.08812
|
|
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 -0.00025 0.00025 0.00000 -0.00094
|
|
16 2S -0.00022 0.00603 -0.00035 0.00000 0.01757
|
|
17 3S -0.00103 0.01548 0.00388 0.00000 0.02285
|
|
18 4PX 0.00000 0.00000 0.00000 0.00297 0.00000
|
|
19 4PY -0.00080 0.01560 0.01477 0.00000 0.02486
|
|
20 4PZ -0.00057 0.01103 0.00975 0.00000 0.03009
|
|
21 5PX 0.00000 0.00000 0.00000 0.00173 0.00000
|
|
22 5PY -0.00196 0.02126 0.01722 0.00000 0.00436
|
|
23 5PZ -0.00073 0.00858 0.00808 0.00000 0.01179
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|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S 0.00000 0.00001 -0.00058 -0.00392 0.00000
|
|
87 2S 0.00000 0.00022 -0.00298 -0.00496 0.00000
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
89 3PY 0.00000 0.00000 -0.00001 -0.00019 0.00000
|
|
90 3PZ 0.00000 0.00000 0.00004 0.00012 0.00000
|
|
91 10 H 1S 0.00000 0.00000 -0.00036 -0.00613 0.00000
|
|
92 2S 0.00000 0.00017 -0.00240 -0.00926 0.00000
|
|
93 3PX 0.00001 0.00000 0.00000 0.00000 0.00001
|
|
94 3PY 0.00000 0.00000 0.00003 -0.00001 0.00000
|
|
95 3PZ 0.00000 0.00000 -0.00001 -0.00016 0.00000
|
|
96 11 H 1S 0.00000 -0.00446 0.05236 0.06856 0.00000
|
|
97 2S 0.00000 -0.00131 0.01369 0.02511 0.00000
|
|
98 3PX 0.00001 0.00000 0.00000 0.00000 0.00262
|
|
99 3PY 0.00000 -0.00039 0.00257 0.00147 0.00000
|
|
100 3PZ 0.00000 -0.00081 0.00541 0.00276 0.00000
|
|
61 62 63 64 65
|
|
61 4PY 0.38566
|
|
62 4PZ 0.00000 0.40473
|
|
63 5PX 0.00000 0.00000 0.17511
|
|
64 5PY 0.07649 0.00000 0.00000 0.05906
|
|
65 5PZ 0.00000 0.06988 0.00000 0.00000 0.04935
|
|
66 6D 0 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 6 H 1S 0.00000 0.00001 -0.00063 -0.00003 0.00030
|
|
72 2S -0.00001 0.00043 -0.00187 0.00001 0.00158
|
|
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
75 3PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00004
|
|
76 7 H 1S 0.00000 0.00001 -0.00063 -0.00003 0.00030
|
|
77 2S -0.00001 0.00043 -0.00187 0.00001 0.00158
|
|
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 3PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
80 3PZ 0.00000 0.00000 -0.00002 -0.00001 -0.00004
|
|
81 8 H 1S 0.00000 0.00000 0.00000 0.00070 -0.00004
|
|
82 2S 0.00046 0.00003 0.00000 0.00225 -0.00008
|
|
83 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
84 3PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S -0.00058 -0.00089 0.00000 -0.00123 -0.00310
|
|
87 2S -0.00266 -0.00183 0.00000 -0.00354 -0.00190
|
|
88 3PX 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
89 3PY 0.00004 -0.00003 0.00000 0.00009 -0.00019
|
|
90 3PZ 0.00004 0.00013 0.00000 0.00008 0.00023
|
|
91 10 H 1S -0.00106 -0.00016 0.00000 -0.00783 0.00055
|
|
92 2S -0.00353 -0.00098 0.00000 -0.00759 -0.00057
|
|
93 3PX 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
94 3PY 0.00013 0.00000 0.00000 0.00027 0.00004
|
|
95 3PZ -0.00004 0.00000 0.00000 -0.00024 -0.00003
|
|
96 11 H 1S 0.04247 0.09066 0.00000 0.01665 0.03821
|
|
97 2S 0.00889 0.01873 0.00000 0.00716 0.01518
|
|
98 3PX 0.00000 0.00000 0.00254 0.00000 0.00000
|
|
99 3PY -0.00001 0.00459 0.00000 0.00021 0.00060
|
|
100 3PZ 0.00454 0.00214 0.00000 0.00059 -0.00022
|
|
66 67 68 69 70
|
|
66 6D 0 0.00251
|
|
67 6D+1 0.00000 0.00190
|
|
68 6D-1 0.00000 0.00000 0.00309
|
|
69 6D+2 0.00000 0.00000 0.00000 0.00156
|
|
70 6D-2 0.00000 0.00000 0.00000 0.00000 0.00109
|
|
71 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 2S -0.00004 -0.00003 -0.00001 0.00000 -0.00001
|
|
73 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 2S -0.00004 -0.00003 -0.00001 0.00000 -0.00001
|
|
78 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 2S 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
83 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 9 H 1S -0.00017 0.00000 0.00062 0.00014 0.00000
|
|
87 2S -0.00015 0.00000 0.00034 0.00012 0.00000
|
|
88 3PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
90 3PZ 0.00000 0.00000 0.00005 0.00000 0.00000
|
|
91 10 H 1S -0.00001 0.00000 0.00038 -0.00001 0.00000
|
|
92 2S -0.00005 0.00000 0.00031 -0.00011 0.00000
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
94 3PY 0.00001 0.00000 0.00003 0.00002 0.00000
|
|
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 11 H 1S 0.00193 0.00000 0.00582 -0.00014 0.00000
|
|
97 2S 0.00015 0.00000 0.00055 -0.00003 0.00000
|
|
98 3PX 0.00000 -0.00033 0.00000 0.00000 0.00001
|
|
99 3PY -0.00006 0.00000 -0.00004 -0.00008 0.00000
|
|
100 3PZ -0.00014 0.00000 0.00009 -0.00002 0.00000
|
|
71 72 73 74 75
|
|
71 6 H 1S 0.37677
|
|
72 2S 0.09170 0.05677
|
|
73 3PX 0.00000 0.00000 0.00180
|
|
74 3PY 0.00000 0.00000 0.00000 0.00025
|
|
75 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104
|
|
76 7 H 1S -0.00160 -0.00810 0.00075 0.00000 0.00000
|
|
77 2S -0.00810 -0.00975 0.00020 0.00000 0.00000
|
|
78 3PX 0.00075 0.00020 0.00016 0.00000 0.00000
|
|
79 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 8 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000
|
|
82 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001
|
|
83 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
84 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
85 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
86 9 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000
|
|
87 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001
|
|
88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
90 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
91 10 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
92 2S -0.00002 -0.00016 0.00000 0.00000 0.00000
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 11 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
97 2S -0.00002 -0.00016 0.00000 0.00000 0.00000
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 7 H 1S 0.37677
|
|
77 2S 0.09170 0.05677
|
|
78 3PX 0.00000 0.00000 0.00180
|
|
79 3PY 0.00000 0.00000 0.00000 0.00025
|
|
80 3PZ 0.00000 0.00000 0.00000 0.00000 0.00104
|
|
81 8 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000
|
|
82 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001
|
|
83 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
84 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
85 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
86 9 H 1S -0.00002 -0.00018 0.00000 0.00000 0.00000
|
|
87 2S 0.00004 0.00002 0.00001 -0.00006 -0.00001
|
|
88 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
90 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
91 10 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
92 2S -0.00002 -0.00016 0.00000 0.00000 0.00000
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 11 H 1S 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
97 2S -0.00002 -0.00016 0.00000 0.00000 0.00000
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 8 H 1S 0.38021
|
|
82 2S 0.08941 0.04810
|
|
83 3PX 0.00000 0.00000 0.00043
|
|
84 3PY 0.00000 0.00000 0.00000 0.00248
|
|
85 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051
|
|
86 9 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
87 2S -0.00001 -0.00008 0.00000 0.00000 0.00000
|
|
88 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 10 H 1S -0.00006 -0.00127 0.00000 0.00000 -0.00001
|
|
92 2S -0.00108 -0.00229 0.00000 -0.00001 -0.00010
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
95 3PZ -0.00001 -0.00010 0.00000 0.00000 0.00000
|
|
96 11 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
97 2S -0.00001 -0.00013 0.00000 0.00000 0.00000
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 9 H 1S 0.38021
|
|
87 2S 0.08941 0.04810
|
|
88 3PX 0.00000 0.00000 0.00043
|
|
89 3PY 0.00000 0.00000 0.00000 0.00248
|
|
90 3PZ 0.00000 0.00000 0.00000 0.00000 0.00051
|
|
91 10 H 1S 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
92 2S -0.00001 -0.00013 0.00000 0.00000 0.00000
|
|
93 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 11 H 1S -0.00006 -0.00127 0.00000 0.00000 -0.00001
|
|
97 2S -0.00108 -0.00229 0.00000 -0.00001 -0.00010
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
100 3PZ -0.00001 -0.00010 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 10 H 1S 0.38223
|
|
92 2S 0.09301 0.05241
|
|
93 3PX 0.00000 0.00000 0.00043
|
|
94 3PY 0.00000 0.00000 0.00000 0.00107
|
|
95 3PZ 0.00000 0.00000 0.00000 0.00000 0.00188
|
|
96 11 H 1S -0.00003 -0.00073 0.00000 0.00000 0.00000
|
|
97 2S -0.00073 -0.00141 0.00000 -0.00009 0.00000
|
|
98 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 3PY 0.00000 -0.00009 0.00000 0.00000 0.00000
|
|
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 11 H 1S 0.38223
|
|
97 2S 0.09301 0.05241
|
|
98 3PX 0.00000 0.00000 0.00043
|
|
99 3PY 0.00000 0.00000 0.00000 0.00107
|
|
100 3PZ 0.00000 0.00000 0.00000 0.00000 0.00188
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.99869 0.99934 0.99934 0.00000
|
|
2 2S 0.66170 0.33085 0.33085 0.00000
|
|
3 3S 0.32664 0.16332 0.16332 0.00000
|
|
4 4PX 0.67665 0.33832 0.33832 0.00000
|
|
5 4PY 0.67496 0.33748 0.33748 0.00000
|
|
6 4PZ 0.70253 0.35126 0.35126 0.00000
|
|
7 5PX 0.30459 0.15229 0.15229 0.00000
|
|
8 5PY 0.24716 0.12358 0.12358 0.00000
|
|
9 5PZ 0.27655 0.13828 0.13828 0.00000
|
|
10 6D 0 0.00807 0.00404 0.00404 0.00000
|
|
11 6D+1 0.01896 0.00948 0.00948 0.00000
|
|
12 6D-1 0.02427 0.01213 0.01213 0.00000
|
|
13 6D+2 0.01947 0.00973 0.00973 0.00000
|
|
14 6D-2 0.01243 0.00622 0.00622 0.00000
|
|
15 2 C 1S 1.99868 0.99934 0.99934 0.00000
|
|
16 2S 0.66351 0.33175 0.33175 0.00000
|
|
17 3S 0.51015 0.25508 0.25508 0.00000
|
|
18 4PX 0.53340 0.26670 0.26670 0.00000
|
|
19 4PY 0.70906 0.35453 0.35453 0.00000
|
|
20 4PZ 0.74310 0.37155 0.37155 0.00000
|
|
21 5PX 0.45780 0.22890 0.22890 0.00000
|
|
22 5PY 0.21801 0.10900 0.10900 0.00000
|
|
23 5PZ 0.19135 0.09567 0.09567 0.00000
|
|
24 6D 0 0.01881 0.00940 0.00940 0.00000
|
|
25 6D+1 0.01719 0.00860 0.00860 0.00000
|
|
26 6D-1 0.02823 0.01411 0.01411 0.00000
|
|
27 6D+2 0.01042 0.00521 0.00521 0.00000
|
|
28 6D-2 0.00470 0.00235 0.00235 0.00000
|
|
29 3 C 1S 1.99868 0.99934 0.99934 0.00000
|
|
30 2S 0.66351 0.33175 0.33175 0.00000
|
|
31 3S 0.51015 0.25508 0.25508 0.00000
|
|
32 4PX 0.53340 0.26670 0.26670 0.00000
|
|
33 4PY 0.70906 0.35453 0.35453 0.00000
|
|
34 4PZ 0.74310 0.37155 0.37155 0.00000
|
|
35 5PX 0.45780 0.22890 0.22890 0.00000
|
|
36 5PY 0.21801 0.10900 0.10900 0.00000
|
|
37 5PZ 0.19135 0.09567 0.09567 0.00000
|
|
38 6D 0 0.01881 0.00940 0.00940 0.00000
|
|
39 6D+1 0.01719 0.00860 0.00860 0.00000
|
|
40 6D-1 0.02823 0.01411 0.01411 0.00000
|
|
41 6D+2 0.01042 0.00521 0.00521 0.00000
|
|
42 6D-2 0.00470 0.00235 0.00235 0.00000
|
|
43 4 C 1S 1.99866 0.99933 0.99933 0.00000
|
|
44 2S 0.66662 0.33331 0.33331 0.00000
|
|
45 3S 0.46850 0.23425 0.23425 0.00000
|
|
46 4PX 0.53428 0.26714 0.26714 0.00000
|
|
47 4PY 0.71150 0.35575 0.35575 0.00000
|
|
48 4PZ 0.74920 0.37460 0.37460 0.00000
|
|
49 5PX 0.44597 0.22298 0.22298 0.00000
|
|
50 5PY 0.19595 0.09797 0.09797 0.00000
|
|
51 5PZ 0.16439 0.08220 0.08220 0.00000
|
|
52 6D 0 0.02077 0.01039 0.01039 0.00000
|
|
53 6D+1 0.01238 0.00619 0.00619 0.00000
|
|
54 6D-1 0.02672 0.01336 0.01336 0.00000
|
|
55 6D+2 0.01130 0.00565 0.00565 0.00000
|
|
56 6D-2 0.01012 0.00506 0.00506 0.00000
|
|
57 5 C 1S 1.99866 0.99933 0.99933 0.00000
|
|
58 2S 0.66662 0.33331 0.33331 0.00000
|
|
59 3S 0.46850 0.23425 0.23425 0.00000
|
|
60 4PX 0.53428 0.26714 0.26714 0.00000
|
|
61 4PY 0.71150 0.35575 0.35575 0.00000
|
|
62 4PZ 0.74920 0.37460 0.37460 0.00000
|
|
63 5PX 0.44597 0.22298 0.22298 0.00000
|
|
64 5PY 0.19595 0.09797 0.09797 0.00000
|
|
65 5PZ 0.16439 0.08220 0.08220 0.00000
|
|
66 6D 0 0.02077 0.01039 0.01039 0.00000
|
|
67 6D+1 0.01238 0.00619 0.00619 0.00000
|
|
68 6D-1 0.02672 0.01336 0.01336 0.00000
|
|
69 6D+2 0.01130 0.00565 0.00565 0.00000
|
|
70 6D-2 0.01012 0.00506 0.00506 0.00000
|
|
71 6 H 1S 0.74681 0.37340 0.37340 0.00000
|
|
72 2S 0.16243 0.08122 0.08122 0.00000
|
|
73 3PX 0.01610 0.00805 0.00805 0.00000
|
|
74 3PY 0.00428 0.00214 0.00214 0.00000
|
|
75 3PZ 0.01057 0.00529 0.00529 0.00000
|
|
76 7 H 1S 0.74681 0.37340 0.37340 0.00000
|
|
77 2S 0.16243 0.08122 0.08122 0.00000
|
|
78 3PX 0.01610 0.00805 0.00805 0.00000
|
|
79 3PY 0.00428 0.00214 0.00214 0.00000
|
|
80 3PZ 0.01057 0.00529 0.00529 0.00000
|
|
81 8 H 1S 0.75738 0.37869 0.37869 0.00000
|
|
82 2S 0.18993 0.09496 0.09496 0.00000
|
|
83 3PX 0.00610 0.00305 0.00305 0.00000
|
|
84 3PY 0.02077 0.01038 0.01038 0.00000
|
|
85 3PZ 0.00574 0.00287 0.00287 0.00000
|
|
86 9 H 1S 0.75738 0.37869 0.37869 0.00000
|
|
87 2S 0.18993 0.09496 0.09496 0.00000
|
|
88 3PX 0.00610 0.00305 0.00305 0.00000
|
|
89 3PY 0.02077 0.01038 0.01038 0.00000
|
|
90 3PZ 0.00574 0.00287 0.00287 0.00000
|
|
91 10 H 1S 0.75984 0.37992 0.37992 0.00000
|
|
92 2S 0.19060 0.09530 0.09530 0.00000
|
|
93 3PX 0.00591 0.00295 0.00295 0.00000
|
|
94 3PY 0.01010 0.00505 0.00505 0.00000
|
|
95 3PZ 0.01636 0.00818 0.00818 0.00000
|
|
96 11 H 1S 0.75984 0.37992 0.37992 0.00000
|
|
97 2S 0.19060 0.09530 0.09530 0.00000
|
|
98 3PX 0.00591 0.00295 0.00295 0.00000
|
|
99 3PY 0.01010 0.00505 0.00505 0.00000
|
|
100 3PZ 0.01636 0.00818 0.00818 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.570532 0.421717 0.421717 -0.093794 -0.093794 0.387793
|
|
2 C 0.421717 4.874165 -0.116653 0.641098 -0.072150 -0.021159
|
|
3 C 0.421717 -0.116653 4.874165 -0.072150 0.641098 -0.021159
|
|
4 C -0.093794 0.641098 -0.072150 4.752117 0.419378 0.000562
|
|
5 C -0.093794 -0.072150 0.641098 0.419378 4.752117 0.000562
|
|
6 H 0.387793 -0.021159 -0.021159 0.000562 0.000562 0.620028
|
|
7 H 0.387793 -0.021159 -0.021159 0.000562 0.000562 -0.025501
|
|
8 H -0.030885 0.423384 0.003737 -0.026048 0.004932 -0.000271
|
|
9 H -0.030885 0.003737 0.423384 0.004932 -0.026048 -0.000271
|
|
10 H 0.006239 -0.033693 0.005116 0.428226 -0.038528 -0.000197
|
|
11 H 0.006239 0.005116 -0.033693 -0.038528 0.428226 -0.000197
|
|
7 8 9 10 11
|
|
1 C 0.387793 -0.030885 -0.030885 0.006239 0.006239
|
|
2 C -0.021159 0.423384 0.003737 -0.033693 0.005116
|
|
3 C -0.021159 0.003737 0.423384 0.005116 -0.033693
|
|
4 C 0.000562 -0.026048 0.004932 0.428226 -0.038528
|
|
5 C 0.000562 0.004932 -0.026048 -0.038528 0.428226
|
|
6 H -0.025501 -0.000271 -0.000271 -0.000197 -0.000197
|
|
7 H 0.620028 -0.000271 -0.000271 -0.000197 -0.000197
|
|
8 H -0.000271 0.610543 -0.000101 -0.004954 -0.000153
|
|
9 H -0.000271 -0.000101 0.610543 -0.000153 -0.004954
|
|
10 H -0.000197 -0.004954 -0.000153 0.624044 -0.003099
|
|
11 H -0.000197 -0.000153 -0.004954 -0.003099 0.624044
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 8 9 10 11
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
7 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
8 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
9 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
10 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
11 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.047326 0.000000
|
|
2 C -0.104402 0.000000
|
|
3 C -0.104402 0.000000
|
|
4 C -0.016354 0.000000
|
|
5 C -0.016354 0.000000
|
|
6 H 0.059811 0.000000
|
|
7 H 0.059811 0.000000
|
|
8 H 0.020086 0.000000
|
|
9 H 0.020086 0.000000
|
|
10 H 0.017196 0.000000
|
|
11 H 0.017196 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.166947 0.000000
|
|
2 C -0.084316 0.000000
|
|
3 C -0.084316 0.000000
|
|
4 C 0.000842 0.000000
|
|
5 C 0.000842 0.000000
|
|
Electronic spatial extent (au): <R**2>= 331.7726
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= 0.3623 Tot= 0.3623
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -33.3311 YY= -28.7870 ZZ= -27.2737
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -3.5338 YY= 1.0102 ZZ= 2.5236
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.8333 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 2.6719 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= 0.6081 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -44.1477 YYYY= -192.5354 ZZZZ= -196.9948 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -47.8082 XXZZ= -41.1023 YYZZ= -63.9523
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.568900158762D+02 E-N=-7.625168614279D+02 KE= 1.926618289867D+02
|
|
Symmetry A1 KE= 1.117509915607D+02
|
|
Symmetry A2 KE= 2.163114417775D+00
|
|
Symmetry B1 KE= 3.737867922802D+00
|
|
Symmetry B2 KE= 7.500985508543D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -11.232546 16.025252
|
|
2 (A1)--O -11.229489 16.019221
|
|
3 (B2)--O -11.228854 16.022789
|
|
4 (A1)--O -11.227079 16.032191
|
|
5 (B2)--O -11.226998 16.033785
|
|
6 (A1)--O -1.149131 1.429329
|
|
7 (B2)--O -0.961821 1.587839
|
|
8 (A1)--O -0.954019 1.437949
|
|
9 (A1)--O -0.752841 1.322696
|
|
10 (B2)--O -0.725093 1.282139
|
|
11 (A1)--O -0.692708 0.947412
|
|
12 (B1)--O -0.591135 0.888717
|
|
13 (B2)--O -0.557031 1.280872
|
|
14 (A1)--O -0.523402 1.366059
|
|
15 (A1)--O -0.504758 1.295385
|
|
16 (B2)--O -0.499430 1.297503
|
|
17 (B1)--O -0.410309 0.980217
|
|
18 (A2)--O -0.304176 1.081557
|
|
19 (B1)--V 0.130614 1.077038
|
|
20 (A1)--V 0.194799 0.592033
|
|
21 (A1)--V 0.228279 0.598948
|
|
22 (B2)--V 0.233523 0.568322
|
|
23 (A2)--V 0.247270 1.137744
|
|
24 (A1)--V 0.252803 0.662047
|
|
25 (B2)--V 0.255914 0.655722
|
|
26 (B1)--V 0.262134 0.587465
|
|
27 (B2)--V 0.368331 1.243768
|
|
28 (A1)--V 0.381540 1.088752
|
|
29 (A1)--V 0.456440 1.074198
|
|
30 (B2)--V 0.465834 1.199582
|
|
31 (A1)--V 0.592861 1.394799
|
|
32 (B2)--V 0.615546 1.287637
|
|
33 (A1)--V 0.659152 1.313894
|
|
34 (B1)--V 0.692204 1.818459
|
|
35 (B2)--V 0.706848 1.951041
|
|
36 (A2)--V 0.732274 1.828773
|
|
37 (B2)--V 0.747582 2.171043
|
|
38 (A1)--V 0.747921 2.205047
|
|
39 (B1)--V 0.759864 1.451786
|
|
40 (A1)--V 0.790202 1.795242
|
|
41 (B1)--V 0.820392 2.152571
|
|
42 (B2)--V 0.837732 1.971812
|
|
43 (A2)--V 0.851409 2.292445
|
|
44 (A1)--V 0.880224 2.013694
|
|
45 (B1)--V 0.892008 2.065831
|
|
46 (A1)--V 0.915085 2.354813
|
|
47 (A1)--V 0.940458 2.457941
|
|
48 (B2)--V 0.964581 2.492823
|
|
49 (A1)--V 0.988759 1.949942
|
|
50 (B2)--V 1.025078 2.372146
|
|
51 (B2)--V 1.075011 2.196114
|
|
52 (A2)--V 1.135818 1.695165
|
|
53 (B1)--V 1.173224 1.820499
|
|
54 (A1)--V 1.175113 2.052170
|
|
55 (B2)--V 1.238333 1.866901
|
|
56 (B1)--V 1.247802 1.858114
|
|
57 (B2)--V 1.281148 2.362634
|
|
58 (A2)--V 1.313957 1.920613
|
|
59 (A1)--V 1.337686 1.990635
|
|
60 (A1)--V 1.459875 2.214024
|
|
61 (B2)--V 1.506306 2.122666
|
|
62 (A1)--V 1.527162 2.252788
|
|
63 (B1)--V 1.619243 2.099911
|
|
64 (A2)--V 1.621216 2.100590
|
|
65 (A1)--V 1.751134 2.444482
|
|
66 (A2)--V 1.751665 2.259670
|
|
67 (A1)--V 1.800865 2.505184
|
|
68 (B2)--V 1.810512 2.587860
|
|
69 (B1)--V 1.850900 2.368169
|
|
70 (B1)--V 1.880722 2.455353
|
|
71 (A1)--V 1.924019 2.740086
|
|
72 (B2)--V 1.947359 2.767696
|
|
73 (A1)--V 1.959177 2.634201
|
|
74 (B1)--V 2.001115 2.552574
|
|
75 (A1)--V 2.028615 3.359923
|
|
76 (B2)--V 2.035298 3.082640
|
|
77 (A2)--V 2.047095 2.570426
|
|
78 (B1)--V 2.050044 2.556252
|
|
79 (B2)--V 2.098620 2.756644
|
|
80 (A2)--V 2.099943 2.693676
|
|
81 (B2)--V 2.131894 3.128210
|
|
82 (B2)--V 2.183191 3.145701
|
|
83 (A1)--V 2.198476 3.453562
|
|
84 (B2)--V 2.302266 3.614114
|
|
85 (A1)--V 2.302524 3.137442
|
|
86 (B1)--V 2.376398 3.144459
|
|
87 (A1)--V 2.424516 3.201639
|
|
88 (A2)--V 2.466758 3.039361
|
|
89 (B2)--V 2.504386 3.610560
|
|
90 (A2)--V 2.555427 3.137465
|
|
91 (A1)--V 2.613207 3.886142
|
|
92 (A1)--V 2.761233 4.140668
|
|
93 (B2)--V 2.772772 3.754500
|
|
94 (A1)--V 2.803497 4.303079
|
|
95 (A1)--V 2.890127 4.066403
|
|
96 (B1)--V 2.913373 4.373929
|
|
97 (B2)--V 2.941228 4.716137
|
|
98 (B2)--V 2.975112 4.229463
|
|
99 (A1)--V 3.306190 4.600818
|
|
100 (B2)--V 3.623428 4.971703
|
|
Orbital energies and kinetic energies (beta):
|
|
1 2
|
|
1 (A1)--O -11.232546 16.025252
|
|
2 (A1)--O -11.229489 16.019221
|
|
3 (B2)--O -11.228854 16.022789
|
|
4 (A1)--O -11.227079 16.032191
|
|
5 (B2)--O -11.226998 16.033785
|
|
6 (A1)--O -1.149131 1.429329
|
|
7 (B2)--O -0.961821 1.587839
|
|
8 (A1)--O -0.954019 1.437949
|
|
9 (A1)--O -0.752841 1.322696
|
|
10 (B2)--O -0.725093 1.282139
|
|
11 (A1)--O -0.692708 0.947412
|
|
12 (B1)--O -0.591135 0.888717
|
|
13 (B2)--O -0.557031 1.280872
|
|
14 (A1)--O -0.523402 1.366059
|
|
15 (A1)--O -0.504758 1.295385
|
|
16 (B2)--O -0.499430 1.297503
|
|
17 (B1)--O -0.410309 0.980217
|
|
18 (A2)--O -0.304176 1.081557
|
|
19 (B1)--V 0.130614 1.077038
|
|
20 (A1)--V 0.194799 0.592033
|
|
21 (A1)--V 0.228279 0.598948
|
|
22 (B2)--V 0.233523 0.568322
|
|
23 (A2)--V 0.247270 1.137744
|
|
24 (A1)--V 0.252803 0.662047
|
|
25 (B2)--V 0.255914 0.655722
|
|
26 (B1)--V 0.262134 0.587465
|
|
27 (B2)--V 0.368331 1.243768
|
|
28 (A1)--V 0.381540 1.088752
|
|
29 (A1)--V 0.456440 1.074198
|
|
30 (B2)--V 0.465834 1.199582
|
|
31 (A1)--V 0.592861 1.394799
|
|
32 (B2)--V 0.615546 1.287637
|
|
33 (A1)--V 0.659152 1.313894
|
|
34 (B1)--V 0.692204 1.818459
|
|
35 (B2)--V 0.706848 1.951041
|
|
36 (A2)--V 0.732274 1.828773
|
|
37 (B2)--V 0.747582 2.171043
|
|
38 (A1)--V 0.747921 2.205047
|
|
39 (B1)--V 0.759864 1.451786
|
|
40 (A1)--V 0.790202 1.795242
|
|
41 (B1)--V 0.820392 2.152571
|
|
42 (B2)--V 0.837732 1.971812
|
|
43 (A2)--V 0.851409 2.292445
|
|
44 (A1)--V 0.880224 2.013694
|
|
45 (B1)--V 0.892008 2.065831
|
|
46 (A1)--V 0.915085 2.354813
|
|
47 (A1)--V 0.940458 2.457941
|
|
48 (B2)--V 0.964581 2.492823
|
|
49 (A1)--V 0.988759 1.949942
|
|
50 (B2)--V 1.025078 2.372146
|
|
51 (B2)--V 1.075011 2.196114
|
|
52 (A2)--V 1.135818 1.695165
|
|
53 (B1)--V 1.173224 1.820499
|
|
54 (A1)--V 1.175113 2.052170
|
|
55 (B2)--V 1.238333 1.866901
|
|
56 (B1)--V 1.247802 1.858114
|
|
57 (B2)--V 1.281148 2.362634
|
|
58 (A2)--V 1.313957 1.920613
|
|
59 (A1)--V 1.337686 1.990635
|
|
60 (A1)--V 1.459875 2.214024
|
|
61 (B2)--V 1.506306 2.122666
|
|
62 (A1)--V 1.527162 2.252788
|
|
63 (B1)--V 1.619243 2.099911
|
|
64 (A2)--V 1.621216 2.100590
|
|
65 (A1)--V 1.751134 2.444482
|
|
66 (A2)--V 1.751665 2.259670
|
|
67 (A1)--V 1.800865 2.505184
|
|
68 (B2)--V 1.810512 2.587860
|
|
69 (B1)--V 1.850900 2.368169
|
|
70 (B1)--V 1.880722 2.455353
|
|
71 (A1)--V 1.924019 2.740086
|
|
72 (B2)--V 1.947359 2.767696
|
|
73 (A1)--V 1.959177 2.634201
|
|
74 (B1)--V 2.001115 2.552574
|
|
75 (A1)--V 2.028615 3.359923
|
|
76 (B2)--V 2.035298 3.082640
|
|
77 (A2)--V 2.047095 2.570426
|
|
78 (B1)--V 2.050044 2.556252
|
|
79 (B2)--V 2.098620 2.756644
|
|
80 (A2)--V 2.099943 2.693676
|
|
81 (B2)--V 2.131894 3.128210
|
|
82 (B2)--V 2.183191 3.145701
|
|
83 (A1)--V 2.198476 3.453562
|
|
84 (B2)--V 2.302266 3.614114
|
|
85 (A1)--V 2.302524 3.137442
|
|
86 (B1)--V 2.376398 3.144459
|
|
87 (A1)--V 2.424516 3.201639
|
|
88 (A2)--V 2.466758 3.039361
|
|
89 (B2)--V 2.504386 3.610560
|
|
90 (A2)--V 2.555427 3.137465
|
|
91 (A1)--V 2.613207 3.886142
|
|
92 (A1)--V 2.761233 4.140668
|
|
93 (B2)--V 2.772772 3.754500
|
|
94 (A1)--V 2.803497 4.303079
|
|
95 (A1)--V 2.890127 4.066403
|
|
96 (B1)--V 2.913373 4.373929
|
|
97 (B2)--V 2.941228 4.716137
|
|
98 (B2)--V 2.975112 4.229463
|
|
99 (A1)--V 3.306190 4.600818
|
|
100 (B2)--V 3.623428 4.971703
|
|
Total kinetic energy from orbitals= 1.926618289867D+02
|
|
Leave Link 601 at Wed Nov 4 03:23:02 2020, MaxMem= 33554432 cpu: 14.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-40-3\SP\UMP5-FC\CC-pVDZ\C5H6\LOOS\04-Nov-2020\0\\#p M
|
|
P5/cc-pvdz pop=full unit=au\\cyclopentadiene\\0,1\C,0,0.,0.,-1.2335811
|
|
361\C,0,0.,1.1758798703,-0.3009493652\C,0,0.,-1.1758798703,-0.30094936
|
|
52\C,0,0.,0.7329869053,0.9724844188\C,0,0.,-0.7329869053,0.9724844188\
|
|
H,0,0.8791247637,0.,-1.8860632385\H,0,-0.8791247637,0.,-1.8860632385\H
|
|
,0,0.,2.2042898055,-0.6250462538\H,0,0.,-2.2042898055,-0.6250462538\H,
|
|
0,0.,1.3468331711,1.8592763093\H,0,0.,-1.3468331711,1.8592763093\\Vers
|
|
ion=ES64L-G09RevD.01\State=1-A1\HF=-192.8083198\MP2=-193.4716946\MP3=-
|
|
193.5093586\MP4D=-193.5267523\MP4DQ=-193.5099064\MP4SDTQ=-193.5428049\
|
|
MP5=-193.5417531\PUHF=-192.8083198\PMP2-0=-193.4716946\PMP3-0=-193.509
|
|
3586\S2=0.\S2-1=0.\S2A=0.\RMSD=8.148e-09\PG=C02V [C2(C1),SGV(C4H4),SGV
|
|
'(H2)]\\@
|
|
|
|
|
|
LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY.
|
|
Job cpu time: 0 days 10 hours 29 minutes 55.1 seconds.
|
|
File lengths (MBytes): RWF= 46314 Int= 0 D2E= 0 Chk= 2 Scr= 1
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Normal termination of Gaussian 09 at Wed Nov 4 03:23:03 2020.
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