8482 lines
571 KiB
Plaintext
8482 lines
571 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=H2S.inp
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Output=H2S.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42176/Gau-47082.inp" -scrdir="/mnt/beegfs/tmpdir/42176/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 47083.
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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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30-Mar-2019
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******************************************
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-------------------------------------
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#p ROCCSD(T) cc-pVQZ pop=full gfprint
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-------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=1/1,4;
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9/5=7,14=2/13;
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6/7=3/1;
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99/5=1,9=1/99;
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Leave Link 1 at Sat Mar 30 07:24:25 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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S
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X 1 1.
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H 1 R 2 A
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H 1 R 2 A 3 180. 0
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Variables:
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R 1.34532
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A 46.20926
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NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3
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IAtWgt= 32 1 1
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AtmWgt= 31.9720718 1.0078250 1.0078250
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NucSpn= 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 2.7928460 2.7928460
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AtZNuc= 16.0000000 1.0000000 1.0000000
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Leave Link 101 at Sat Mar 30 07:24:26 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 16 0 0.000000 0.000000 0.000000
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2 1 0 0.971148 0.000000 0.930996
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3 1 0 -0.971148 0.000000 0.930996
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3
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1 S 0.000000
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2 H 1.345318 0.000000
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3 H 1.345318 1.942295 0.000000
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Stoichiometry H2S
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Framework group C2V[C2(S),SGV(H2)]
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Deg. of freedom 2
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Full point group C2V NOp 4
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Largest Abelian subgroup C2V NOp 4
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Largest concise Abelian subgroup C2 NOp 2
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Standard orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 16 0 0.000000 0.000000 0.103444
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2 1 0 0.000000 0.971148 -0.827552
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3 1 0 0.000000 -0.971148 -0.827552
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---------------------------------------------------------------------
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Rotational constants (GHZ): 307.5089473 265.8468824 142.5821291
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Leave Link 202 at Sat Mar 30 07:24:26 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 14 primitive shells out of 91 were deleted.
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AO basis set (Overlap normalization):
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Atom S1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.195480818068
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0.7278000000D+06 0.2359232536D-04
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0.1090000000D+06 0.1834208777D-03
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0.2480000000D+05 0.9639684486D-03
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0.7014000000D+04 0.4064016559D-02
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0.2278000000D+04 0.1469206641D-01
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0.8147000000D+03 0.4648841030D-01
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0.3134000000D+03 0.1254345398D+00
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0.1277000000D+03 0.2681680024D+00
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0.5448000000D+02 0.3840252350D+00
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0.2385000000D+02 0.2642471702D+00
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0.9428000000D+01 0.4523843406D-01
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Atom S1 Shell 2 S 8 bf 2 - 2 0.000000000000 0.000000000000 0.195480818068
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0.2278000000D+04 -0.7348091724D-04
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0.8147000000D+03 -0.8105353958D-03
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0.3134000000D+03 -0.6238046038D-02
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0.1277000000D+03 -0.3405802408D-01
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0.5448000000D+02 -0.1289223207D+00
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0.2385000000D+02 -0.2039321135D+00
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0.9428000000D+01 0.2986924561D+00
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0.4290000000D+01 0.8895985323D+00
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Atom S1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.195480818068
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0.2278000000D+04 0.1143530540D-04
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0.8147000000D+03 -0.3176882150D-04
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0.1277000000D+03 -0.9442977432D-03
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0.5448000000D+02 -0.3515610549D-03
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0.2385000000D+02 -0.3290760477D-03
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0.9428000000D+01 0.1287512056D-02
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0.4290000000D+01 -0.2566139864D+00
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0.1909000000D+01 -0.7658621054D+00
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Atom S1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.195480818068
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0.6270000000D+00 0.1000000000D+01
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Atom S1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.195480818068
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0.2873000000D+00 0.1000000000D+01
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Atom S1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.195480818068
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0.1172000000D+00 0.1000000000D+01
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Atom S1 Shell 7 P 7 bf 7 - 9 0.000000000000 0.000000000000 0.195480818068
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0.1546000000D+04 0.4554107473D-03
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0.3664000000D+03 0.3866109169D-02
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0.1184000000D+03 0.2063926917D-01
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0.4453000000D+02 0.7739488471D-01
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0.1838000000D+02 0.2136928976D+00
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0.7965000000D+01 0.3825741159D+00
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0.3541000000D+01 0.4610569675D+00
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Atom S1 Shell 8 P 7 bf 10 - 12 0.000000000000 0.000000000000 0.195480818068
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0.1546000000D+04 -0.3009198936D-04
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0.1184000000D+03 -0.2693840765D-02
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0.4453000000D+02 -0.1158360920D-01
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0.1838000000D+02 -0.9550844170D-01
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0.7965000000D+01 -0.1829449776D+00
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0.3541000000D+01 -0.6013937547D+00
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0.1591000000D+01 0.1435924219D+01
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Atom S1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.195480818068
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0.6205000000D+00 0.1000000000D+01
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Atom S1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.195480818068
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0.2420000000D+00 0.1000000000D+01
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Atom S1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.195480818068
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0.9014000000D-01 0.1000000000D+01
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Atom S1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.195480818068
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0.2030000000D+00 0.1000000000D+01
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Atom S1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.195480818068
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0.5040000000D+00 0.1000000000D+01
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Atom S1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.195480818068
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0.1250000000D+01 0.1000000000D+01
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Atom S1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.195480818068
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0.3350000000D+00 0.1000000000D+01
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Atom S1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.195480818068
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0.8690000000D+00 0.1000000000D+01
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Atom S1 Shell 17 G 1 bf 51 - 59 0.000000000000 0.000000000000 0.195480818068
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0.6830000000D+00 0.1000000000D+01
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Atom H2 Shell 18 S 3 bf 60 - 60 0.000000000000 1.835203005100 -1.563846544547
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H2 Shell 19 S 1 bf 61 - 61 0.000000000000 1.835203005100 -1.563846544547
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0.7977000000D+00 0.1000000000D+01
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Atom H2 Shell 20 S 1 bf 62 - 62 0.000000000000 1.835203005100 -1.563846544547
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0.2581000000D+00 0.1000000000D+01
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Atom H2 Shell 21 S 1 bf 63 - 63 0.000000000000 1.835203005100 -1.563846544547
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0.8989000000D-01 0.1000000000D+01
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Atom H2 Shell 22 P 1 bf 64 - 66 0.000000000000 1.835203005100 -1.563846544547
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0.2292000000D+01 0.1000000000D+01
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Atom H2 Shell 23 P 1 bf 67 - 69 0.000000000000 1.835203005100 -1.563846544547
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0.8380000000D+00 0.1000000000D+01
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Atom H2 Shell 24 P 1 bf 70 - 72 0.000000000000 1.835203005100 -1.563846544547
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0.2920000000D+00 0.1000000000D+01
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Atom H2 Shell 25 D 1 bf 73 - 77 0.000000000000 1.835203005100 -1.563846544547
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0.2062000000D+01 0.1000000000D+01
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Atom H2 Shell 26 D 1 bf 78 - 82 0.000000000000 1.835203005100 -1.563846544547
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0.6620000000D+00 0.1000000000D+01
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Atom H2 Shell 27 F 1 bf 83 - 89 0.000000000000 1.835203005100 -1.563846544547
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0.1397000000D+01 0.1000000000D+01
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Atom H3 Shell 28 S 3 bf 90 - 90 0.000000000000 -1.835203005100 -1.563846544547
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0.8264000000D+02 0.2295075779D-01
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0.1241000000D+02 0.1755401181D+00
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0.2824000000D+01 0.8647035510D+00
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Atom H3 Shell 29 S 1 bf 91 - 91 0.000000000000 -1.835203005100 -1.563846544547
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0.7977000000D+00 0.1000000000D+01
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Atom H3 Shell 30 S 1 bf 92 - 92 0.000000000000 -1.835203005100 -1.563846544547
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0.2581000000D+00 0.1000000000D+01
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Atom H3 Shell 31 S 1 bf 93 - 93 0.000000000000 -1.835203005100 -1.563846544547
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0.8989000000D-01 0.1000000000D+01
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Atom H3 Shell 32 P 1 bf 94 - 96 0.000000000000 -1.835203005100 -1.563846544547
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0.2292000000D+01 0.1000000000D+01
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Atom H3 Shell 33 P 1 bf 97 - 99 0.000000000000 -1.835203005100 -1.563846544547
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0.8380000000D+00 0.1000000000D+01
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Atom H3 Shell 34 P 1 bf 100 - 102 0.000000000000 -1.835203005100 -1.563846544547
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0.2920000000D+00 0.1000000000D+01
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Atom H3 Shell 35 D 1 bf 103 - 107 0.000000000000 -1.835203005100 -1.563846544547
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0.2062000000D+01 0.1000000000D+01
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Atom H3 Shell 36 D 1 bf 108 - 112 0.000000000000 -1.835203005100 -1.563846544547
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0.6620000000D+00 0.1000000000D+01
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Atom H3 Shell 37 F 1 bf 113 - 119 0.000000000000 -1.835203005100 -1.563846544547
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0.1397000000D+01 0.1000000000D+01
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There are 56 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 19 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 28 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 41 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 44 symmetry adapted basis functions of A1 symmetry.
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There are 17 symmetry adapted basis functions of A2 symmetry.
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There are 24 symmetry adapted basis functions of B1 symmetry.
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There are 34 symmetry adapted basis functions of B2 symmetry.
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119 basis functions, 208 primitive gaussians, 144 cartesian basis functions
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9 alpha electrons 9 beta electrons
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nuclear repulsion energy 12.8595610991 Hartrees.
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IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
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ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
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IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
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NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Sat Mar 30 07:24:26 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
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NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
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NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
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One-electron integrals computed using PRISM.
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One-electron integral symmetry used in STVInt
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NBasis= 119 RedAO= T EigKep= 5.14D-04 NBF= 44 17 24 34
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NBsUse= 119 1.00D-06 EigRej= -1.00D+00 NBFU= 44 17 24 34
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Leave Link 302 at Sat Mar 30 07:24:26 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Sat Mar 30 07:24:26 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 8.99D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -398.374261805599
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
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Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
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Virtual (B2) (A1) (B2) (A1) (A1) (A1) (B1) (A2) (B1) (B2)
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(A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (A1)
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(B1) (A2) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1)
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(A2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B2) (B1)
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(A2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1)
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(B2) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (A2) (A1)
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(B2) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1)
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(B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B2)
|
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(A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A1)
|
|
(B2) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (B1) (A1)
|
|
(B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Sat Mar 30 07:24:26 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
|
Restricted open shell SCF:
|
|
Using DIIS extrapolation, IDIIS= 1040.
|
|
Integral symmetry usage will be decided dynamically.
|
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=32044790.
|
|
IVT= 82890 IEndB= 82890 NGot= 33554432 MDV= 20552206
|
|
LenX= 20552206 LenY= 20531029
|
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
|
Requested convergence on MAX density matrix=1.00D-06.
|
|
Requested convergence on energy=1.00D-06.
|
|
No special actions if energy rises.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -398.691122835372
|
|
DIIS: error= 6.81D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -398.691122835372 IErMin= 1 ErrMin= 6.81D-02
|
|
ErrMax= 6.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-01 BMatP= 1.30D-01
|
|
IDIUse=3 WtCom= 3.19D-01 WtEn= 6.81D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.497 Goal= None Shift= 0.000
|
|
GapD= 0.497 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.12D-03 MaxDP=3.45D-02 OVMax= 3.88D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -398.716927267120 Delta-E= -0.025804431748 Rises=F Damp=F
|
|
DIIS: error= 3.89D-03 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -398.716927267120 IErMin= 2 ErrMin= 3.89D-03
|
|
ErrMax= 3.89D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.35D-04 BMatP= 1.30D-01
|
|
IDIUse=3 WtCom= 9.61D-01 WtEn= 3.89D-02
|
|
Coeff-Com: 0.334D-02 0.997D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.321D-02 0.997D+00
|
|
Gap= 0.495 Goal= None Shift= 0.000
|
|
RMSDP=2.07D-04 MaxDP=5.09D-03 DE=-2.58D-02 OVMax= 1.07D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -398.717633765968 Delta-E= -0.000706498848 Rises=F Damp=F
|
|
DIIS: error= 1.58D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -398.717633765968 IErMin= 3 ErrMin= 1.58D-03
|
|
ErrMax= 1.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-05 BMatP= 6.35D-04
|
|
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02
|
|
Coeff-Com: 0.383D-03 0.563D-01 0.943D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.377D-03 0.554D-01 0.944D+00
|
|
Gap= 0.489 Goal= None Shift= 0.000
|
|
RMSDP=5.72D-05 MaxDP=1.54D-03 DE=-7.06D-04 OVMax= 4.22D-03
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -398.717715104640 Delta-E= -0.000081338673 Rises=F Damp=F
|
|
DIIS: error= 5.50D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -398.717715104640 IErMin= 4 ErrMin= 5.50D-04
|
|
ErrMax= 5.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-06 BMatP= 5.00D-05
|
|
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.50D-03
|
|
Coeff-Com: -0.205D-02-0.638D-01 0.369D-01 0.103D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.204D-02-0.635D-01 0.367D-01 0.103D+01
|
|
Gap= 0.491 Goal= None Shift= 0.000
|
|
RMSDP=2.21D-05 MaxDP=4.63D-04 DE=-8.13D-05 OVMax= 1.65D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -398.717730511712 Delta-E= -0.000015407072 Rises=F Damp=F
|
|
DIIS: error= 2.10D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -398.717730511712 IErMin= 5 ErrMin= 2.10D-04
|
|
ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-07 BMatP= 6.84D-06
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
|
|
Coeff-Com: 0.737D-03 0.387D-02-0.674D-01-0.284D+00 0.135D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.736D-03 0.386D-02-0.673D-01-0.284D+00 0.135D+01
|
|
Gap= 0.491 Goal= None Shift= 0.000
|
|
RMSDP=9.88D-06 MaxDP=2.69D-04 DE=-1.54D-05 OVMax= 9.05D-04
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -398.717732335646 Delta-E= -0.000001823934 Rises=F Damp=F
|
|
DIIS: error= 2.81D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -398.717732335646 IErMin= 6 ErrMin= 2.81D-05
|
|
ErrMax= 2.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-08 BMatP= 4.98D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.177D-04 0.132D-02 0.694D-02-0.252D-02-0.113D+00 0.111D+01
|
|
Coeff: -0.177D-04 0.132D-02 0.694D-02-0.252D-02-0.113D+00 0.111D+01
|
|
Gap= 0.491 Goal= None Shift= 0.000
|
|
RMSDP=1.37D-06 MaxDP=3.47D-05 DE=-1.82D-06 OVMax= 9.45D-05
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -398.717732361306 Delta-E= -0.000000025659 Rises=F Damp=F
|
|
DIIS: error= 4.30D-06 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -398.717732361306 IErMin= 7 ErrMin= 4.30D-06
|
|
ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.63D-10 BMatP= 1.02D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.552D-04-0.428D-03 0.412D-02 0.210D-01-0.936D-01-0.482D-01
|
|
Coeff-Com: 0.112D+01
|
|
Coeff: -0.552D-04-0.428D-03 0.412D-02 0.210D-01-0.936D-01-0.482D-01
|
|
Coeff: 0.112D+01
|
|
Gap= 0.491 Goal= None Shift= 0.000
|
|
RMSDP=5.05D-07 MaxDP=1.40D-05 DE=-2.57D-08 OVMax= 2.29D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -398.717732363238 Delta-E= -0.000000001933 Rises=F Damp=F
|
|
DIIS: error= 1.16D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -398.717732363238 IErMin= 8 ErrMin= 1.16D-06
|
|
ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 6.63D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.122D-04 0.694D-04-0.105D-02-0.446D-02 0.231D-01-0.196D-01
|
|
Coeff-Com: -0.244D+00 0.125D+01
|
|
Coeff: 0.122D-04 0.694D-04-0.105D-02-0.446D-02 0.231D-01-0.196D-01
|
|
Coeff: -0.244D+00 0.125D+01
|
|
Gap= 0.491 Goal= None Shift= 0.000
|
|
RMSDP=7.76D-08 MaxDP=2.83D-06 DE=-1.93D-09 OVMax= 5.30D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -398.717732363311 Delta-E= -0.000000000072 Rises=F Damp=F
|
|
DIIS: error= 2.36D-07 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -398.717732363311 IErMin= 9 ErrMin= 2.36D-07
|
|
ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-12 BMatP= 2.13D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.183D-05-0.201D-05 0.176D-03 0.684D-03-0.423D-02 0.139D-01
|
|
Coeff-Com: 0.211D-01-0.456D+00 0.142D+01
|
|
Coeff: -0.183D-05-0.201D-05 0.176D-03 0.684D-03-0.423D-02 0.139D-01
|
|
Coeff: 0.211D-01-0.456D+00 0.142D+01
|
|
Gap= 0.491 Goal= None Shift= 0.000
|
|
RMSDP=1.81D-08 MaxDP=5.86D-07 DE=-7.23D-11 OVMax= 1.57D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -398.717732363317 Delta-E= -0.000000000006 Rises=F Damp=F
|
|
DIIS: error= 1.51D-08 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -398.717732363317 IErMin=10 ErrMin= 1.51D-08
|
|
ErrMax= 1.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-15 BMatP= 1.40D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.365D-06-0.649D-06-0.315D-04-0.135D-03 0.849D-03-0.319D-02
|
|
Coeff-Com: -0.364D-02 0.106D+00-0.362D+00 0.126D+01
|
|
Coeff: 0.365D-06-0.649D-06-0.315D-04-0.135D-03 0.849D-03-0.319D-02
|
|
Coeff: -0.364D-02 0.106D+00-0.362D+00 0.126D+01
|
|
Gap= 0.491 Goal= None Shift= 0.000
|
|
RMSDP=1.56D-09 MaxDP=4.92D-08 DE=-6.14D-12 OVMax= 8.82D-08
|
|
|
|
SCF Done: E(ROHF) = -398.717732363 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.16D-08 -V/T= 2.0001
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 3.986843940955D+02 PE=-9.751800329024D+02 EE= 1.649183453445D+02
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Sat Mar 30 07:24:30 2019, MaxMem= 33554432 cpu: 3.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
ExpMin= 8.99D-02 ExpMax= 7.28D+05 ExpMxC= 2.28D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 4.56D-04
|
|
Largest core mixing into a valence orbital is 1.44D-04
|
|
Largest valence mixing into a core orbital is 4.56D-04
|
|
Largest core mixing into a valence orbital is 1.44D-04
|
|
Range of M.O.s used for correlation: 6 119
|
|
NBasis= 119 NAE= 9 NBE= 9 NFC= 5 NFV= 0
|
|
NROrb= 114 NOA= 4 NOB= 4 NVA= 110 NVB= 110
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.12401748D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.12401748D+02
|
|
|
|
Singles contribution to E2= -0.6533759915D-15
|
|
Leave Link 801 at Sat Mar 30 07:24:32 2019, MaxMem= 33554432 cpu: 1.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 4 LenV= 32925957
|
|
LASXX= 726119 LTotXX= 726119 LenRXX= 1475466
|
|
LTotAB= 749347 MaxLAS= 3213888 LenRXY= 0
|
|
NonZer= 2201585 LenScr= 3932160 LnRSAI= 3213888
|
|
LnScr1= 5308416 LExtra= 0 Total= 13929930
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 4 LenV= 32925957
|
|
LASXX= 726119 LTotXX= 726119 LenRXX= 1423488
|
|
LTotAB= 697369 MaxLAS= 3213888 LenRXY= 0
|
|
NonZer= 2149607 LenScr= 3670016 LnRSAI= 3213888
|
|
LnScr1= 5308416 LExtra= 0 Total= 13615808
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 4.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.8904042485D-02 E2= -0.2043669234D-01
|
|
alpha-beta T2 = 0.6177849004D-01 E2= -0.1656112649D+00
|
|
beta-beta T2 = 0.8904042485D-02 E2= -0.2043669234D-01
|
|
ANorm= 0.1039031556D+01
|
|
E2 = -0.2064846495D+00 EUMP2 = -0.39892421701286D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.39871773236D+03 E(PMP2)= -0.39892421701D+03
|
|
Leave Link 804 at Sat Mar 30 07:24:41 2019, MaxMem= 33554432 cpu: 8.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
Frozen-core window: NFC= 5 NFV= 0.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=31963464.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 7140 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
MP4(R+Q)= 0.27982684D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 5.2091230D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2004179218
|
|
E3= -0.21732314D-01 EROMP3= -0.39894594933D+03
|
|
E4(SDQ)= -0.46798582D-03 ROMP4(SDQ)= -0.39894641731D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.20023428 E(Corr)= -398.91796664
|
|
NORM(A)= 0.10363298D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.0878012D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2062376906
|
|
DE(Corr)= -0.22157439 E(CORR)= -398.93930676 Delta=-2.13D-02
|
|
NORM(A)= 0.10388205D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 1.6608748D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2203757421
|
|
DE(Corr)= -0.22296705 E(CORR)= -398.94069941 Delta=-1.39D-03
|
|
NORM(A)= 0.10459754D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.2918319D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2275550193
|
|
DE(Corr)= -0.22630275 E(CORR)= -398.94403511 Delta=-3.34D-03
|
|
NORM(A)= 0.10504439D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 7.1104193D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2279674225
|
|
DE(Corr)= -0.22820482 E(CORR)= -398.94593718 Delta=-1.90D-03
|
|
NORM(A)= 0.10507716D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 3.4737179D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2284222870
|
|
DE(Corr)= -0.22830802 E(CORR)= -398.94604038 Delta=-1.03D-04
|
|
NORM(A)= 0.10510695D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.5369332D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2284172862
|
|
DE(Corr)= -0.22841911 E(CORR)= -398.94615148 Delta=-1.11D-04
|
|
NORM(A)= 0.10510683D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.4537962D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2284183165
|
|
DE(Corr)= -0.22841819 E(CORR)= -398.94615055 Delta= 9.24D-07
|
|
NORM(A)= 0.10510688D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 2.0845058D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2284180929
|
|
DE(Corr)= -0.22841812 E(CORR)= -398.94615049 Delta= 6.66D-08
|
|
NORM(A)= 0.10510690D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 44
|
|
NAB= 16 NAA= 6 NBB= 6.
|
|
Norm of the A-vectors is 6.9264109D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2284181917
|
|
DE(Corr)= -0.22841818 E(CORR)= -398.94615054 Delta=-5.61D-08
|
|
NORM(A)= 0.10510690D+01
|
|
CI/CC converged in 10 iterations to DelEn=-5.61D-08 Conv= 1.00D-07 ErrA1= 6.93D-06 Conv= 1.00D-05
|
|
Largest amplitude= 4.00D-02
|
|
Time for triples= 247.15 seconds.
|
|
T4(CCSD)= -0.94874978D-02
|
|
T5(CCSD)= 0.14298458D-03
|
|
CCSD(T)= -0.39895549506D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Sat Mar 30 07:45:54 2019, MaxMem= 33554432 cpu: 260.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
|
|
Virtual (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A2) (B1)
|
|
(A1) (A1) (B2) (A2) (B2) (B1) (A1) (B2) (A1) (B1)
|
|
(A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2)
|
|
(A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1)
|
|
(A2) (B1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (A1)
|
|
(B2) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A2) (B2)
|
|
(A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B1)
|
|
(B2) (A2) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (A1)
|
|
(B2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (A1)
|
|
(B2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (A2) (A1)
|
|
(B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -91.96497 -8.96774 -6.64926 -6.64851 -6.64740
|
|
Alpha occ. eigenvalues -- -0.97890 -0.58747 -0.50032 -0.38490
|
|
Alpha virt. eigenvalues -- 0.10584 0.13969 0.23023 0.27554 0.31653
|
|
Alpha virt. eigenvalues -- 0.34334 0.37932 0.39720 0.40144 0.40844
|
|
Alpha virt. eigenvalues -- 0.46025 0.63401 0.68267 0.79338 0.81183
|
|
Alpha virt. eigenvalues -- 0.84531 0.84746 0.98668 1.04261 1.22220
|
|
Alpha virt. eigenvalues -- 1.23805 1.27200 1.27398 1.27932 1.29031
|
|
Alpha virt. eigenvalues -- 1.38890 1.38906 1.42375 1.43507 1.44455
|
|
Alpha virt. eigenvalues -- 1.49439 1.52423 1.62799 1.73614 1.73923
|
|
Alpha virt. eigenvalues -- 2.05700 2.21145 2.21247 2.29932 2.37018
|
|
Alpha virt. eigenvalues -- 2.44191 2.47037 2.48717 2.54701 2.56812
|
|
Alpha virt. eigenvalues -- 2.76803 2.84863 2.87789 2.91960 2.96343
|
|
Alpha virt. eigenvalues -- 2.98632 3.33991 3.36945 3.39801 3.40269
|
|
Alpha virt. eigenvalues -- 3.42140 3.44404 3.46508 3.48012 3.50908
|
|
Alpha virt. eigenvalues -- 3.53350 3.58674 3.58855 3.62249 3.64068
|
|
Alpha virt. eigenvalues -- 3.71323 4.03593 4.07709 4.22345 4.31674
|
|
Alpha virt. eigenvalues -- 4.37242 4.40090 4.52105 4.61834 5.54663
|
|
Alpha virt. eigenvalues -- 6.00263 6.07365 6.08262 6.09827 6.14714
|
|
Alpha virt. eigenvalues -- 6.17586 6.44986 6.51651 6.80320 6.81775
|
|
Alpha virt. eigenvalues -- 6.98589 7.04422 7.19181 7.23316 7.29354
|
|
Alpha virt. eigenvalues -- 7.30892 7.97150 8.01238 8.23515 8.27482
|
|
Alpha virt. eigenvalues -- 8.33697 8.34091 8.37021 8.37579 8.48656
|
|
Alpha virt. eigenvalues -- 8.53976 8.83048 8.88340 8.96474 8.99422
|
|
Alpha virt. eigenvalues -- 9.37037 9.40545 10.48474 10.84226 19.80393
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
|
Eigenvalues -- -91.96497 -8.96774 -6.64926 -6.64851 -6.64740
|
|
1 1 S 1S 1.00032 0.27701 0.00000 -0.00142 0.00000
|
|
2 2S -0.00510 -0.47202 0.00000 0.00326 0.00000
|
|
3 3S -0.00297 0.56325 0.00000 -0.00315 0.00000
|
|
4 4S -0.00111 -0.04243 0.00000 -0.00216 0.00000
|
|
5 5S 0.00075 0.01293 0.00000 0.00117 0.00000
|
|
6 6S 0.00010 0.00057 0.00000 0.00101 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.97711
|
|
8 7PY 0.00000 0.00000 0.97651 0.00000 0.00000
|
|
9 7PZ -0.00008 0.00469 0.00000 0.97666 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.11805
|
|
11 8PY 0.00000 0.00000 0.11991 0.00000 0.00000
|
|
12 8PZ -0.00001 0.00128 0.00000 0.11912 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.01471
|
|
14 9PY 0.00000 0.00000 0.01539 0.00000 0.00000
|
|
15 9PZ 0.00014 0.00040 0.00000 0.01537 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.00057
|
|
17 10PY 0.00000 0.00000 -0.00292 0.00000 0.00000
|
|
18 10PZ -0.00032 -0.00408 0.00000 -0.00175 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00018
|
|
20 11PY 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
21 11PZ -0.00002 -0.00021 0.00000 -0.00002 0.00000
|
|
22 12D 0 0.00005 0.00050 0.00000 0.00019 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00009
|
|
24 12D-1 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
25 12D+2 -0.00009 -0.00088 0.00000 -0.00030 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00001 0.00027 0.00000 0.00109 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00079
|
|
29 13D-1 0.00000 0.00000 0.00086 0.00000 0.00000
|
|
30 13D+2 0.00000 -0.00118 0.00000 0.00046 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00001 -0.00016 0.00000 -0.00135 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 -0.00113
|
|
34 14D-1 0.00000 0.00000 -0.00090 0.00000 0.00000
|
|
35 14D+2 0.00001 0.00099 0.00000 -0.00024 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00001 0.00021 0.00000 -0.00024 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.00014
|
|
39 15F-1 0.00000 0.00000 -0.00045 0.00000 0.00000
|
|
40 15F+2 0.00007 0.00071 0.00000 0.00027 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00025
|
|
43 15F-3 0.00000 0.00000 0.00041 0.00000 0.00000
|
|
44 16F 0 -0.00001 0.00003 0.00000 -0.00004 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.00003 0.00002 0.00000 -0.00047 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00035
|
|
50 16F-3 0.00000 0.00000 -0.00039 0.00000 0.00000
|
|
51 17G 0 0.00000 -0.00008 0.00000 0.00008 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
53 17G-1 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
54 17G+2 0.00000 -0.00013 0.00000 -0.00001 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
57 17G-3 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00006 0.00000 -0.00005 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.00001 -0.00002 0.00006 -0.00011 0.00000
|
|
61 2S 0.00000 -0.00044 0.00055 -0.00029 0.00000
|
|
62 3S -0.00025 -0.00394 0.00232 -0.00108 0.00000
|
|
63 4S -0.00001 0.00003 0.00006 -0.00010 0.00000
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY 0.00001 -0.00004 -0.00004 0.00004 0.00000
|
|
66 5PZ -0.00001 0.00005 0.00006 -0.00010 0.00000
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
68 6PY -0.00001 0.00034 -0.00027 0.00018 0.00000
|
|
69 6PZ 0.00002 -0.00038 0.00024 0.00011 0.00000
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
71 7PY 0.00008 0.00125 -0.00059 0.00044 0.00000
|
|
72 7PZ -0.00006 -0.00118 0.00065 -0.00010 0.00000
|
|
73 8D 0 0.00000 0.00000 0.00004 -0.00002 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
75 8D-1 0.00000 0.00003 -0.00009 0.00007 0.00000
|
|
76 8D+2 0.00000 0.00001 -0.00004 0.00003 0.00000
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
78 9D 0 0.00001 -0.00010 0.00000 0.00022 0.00000
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
80 9D-1 -0.00003 0.00021 -0.00010 -0.00007 0.00000
|
|
81 9D+2 -0.00001 0.00010 -0.00005 0.00015 0.00000
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00006
|
|
83 10F 0 0.00000 0.00000 -0.00001 0.00003 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
85 10F-1 -0.00001 0.00004 0.00000 -0.00006 0.00000
|
|
86 10F+2 -0.00001 0.00003 0.00000 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
89 10F-3 0.00000 -0.00001 -0.00001 -0.00003 0.00000
|
|
90 3 H 1S -0.00001 -0.00002 -0.00006 -0.00011 0.00000
|
|
91 2S 0.00000 -0.00044 -0.00055 -0.00029 0.00000
|
|
92 3S -0.00025 -0.00394 -0.00232 -0.00108 0.00000
|
|
93 4S -0.00001 0.00003 -0.00006 -0.00010 0.00000
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY -0.00001 0.00004 -0.00004 -0.00004 0.00000
|
|
96 5PZ -0.00001 0.00005 -0.00006 -0.00010 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
98 6PY 0.00001 -0.00034 -0.00027 -0.00018 0.00000
|
|
99 6PZ 0.00002 -0.00038 -0.00024 0.00011 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00012
|
|
101 7PY -0.00008 -0.00125 -0.00059 -0.00044 0.00000
|
|
102 7PZ -0.00006 -0.00118 -0.00065 -0.00010 0.00000
|
|
103 8D 0 0.00000 0.00000 -0.00004 -0.00002 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
105 8D-1 0.00000 -0.00003 -0.00009 -0.00007 0.00000
|
|
106 8D+2 0.00000 0.00001 0.00004 0.00003 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
108 9D 0 0.00001 -0.00010 0.00000 0.00022 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
110 9D-1 0.00003 -0.00021 -0.00010 0.00007 0.00000
|
|
111 9D+2 -0.00001 0.00010 0.00005 0.00015 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
113 10F 0 0.00000 0.00000 0.00001 0.00003 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
115 10F-1 0.00001 -0.00004 0.00000 0.00006 0.00000
|
|
116 10F+2 -0.00001 0.00003 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
119 10F-3 0.00000 0.00001 -0.00001 0.00003 0.00000
|
|
6 7 8 9 10
|
|
(A1)--O (B2)--O (A1)--O (B1)--O (A1)--V
|
|
Eigenvalues -- -0.97890 -0.58747 -0.50032 -0.38490 0.10584
|
|
1 1 S 1S 0.07094 0.00000 0.02934 0.00000 0.02478
|
|
2 2S -0.13695 0.00000 -0.05812 0.00000 -0.04805
|
|
3 3S 0.37796 0.00000 0.16504 0.00000 0.14189
|
|
4 4S 0.21765 0.00000 0.10325 0.00000 0.00335
|
|
5 5S 0.56061 0.00000 0.28006 0.00000 0.22074
|
|
6 6S 0.20408 0.00000 0.25201 0.00000 3.27279
|
|
7 7PX 0.00000 0.00000 0.00000 -0.23640 0.00000
|
|
8 7PY 0.00000 -0.18429 0.00000 0.00000 0.00000
|
|
9 7PZ 0.04017 0.00000 -0.20138 0.00000 0.06333
|
|
10 8PX 0.00000 0.00000 0.00000 0.00681 0.00000
|
|
11 8PY 0.00000 0.00046 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00226 0.00000 0.00329 0.00000 -0.00318
|
|
13 9PX 0.00000 0.00000 0.00000 0.33922 0.00000
|
|
14 9PY 0.00000 0.25460 0.00000 0.00000 0.00000
|
|
15 9PZ -0.04886 0.00000 0.28161 0.00000 -0.05119
|
|
16 10PX 0.00000 0.00000 0.00000 0.48581 0.00000
|
|
17 10PY 0.00000 0.28143 0.00000 0.00000 0.00000
|
|
18 10PZ -0.04494 0.00000 0.35788 0.00000 -0.84021
|
|
19 11PX 0.00000 0.00000 0.00000 0.29019 0.00000
|
|
20 11PY 0.00000 0.07235 0.00000 0.00000 0.00000
|
|
21 11PZ -0.00276 0.00000 0.14823 0.00000 -1.33848
|
|
22 12D 0 0.00254 0.00000 -0.01449 0.00000 0.21221
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.01231 0.00000
|
|
24 12D-1 0.00000 -0.02742 0.00000 0.00000 0.00000
|
|
25 12D+2 -0.00125 0.00000 0.02018 0.00000 -0.27330
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00623 0.00000 -0.01047 0.00000 0.00693
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.00425 0.00000
|
|
29 13D-1 0.00000 -0.04779 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.01426 0.00000 0.01634 0.00000 -0.02602
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00325 0.00000 -0.00924 0.00000 -0.00173
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.00456 0.00000
|
|
34 14D-1 0.00000 -0.03738 0.00000 0.00000 0.00000
|
|
35 14D+2 -0.00629 0.00000 0.01424 0.00000 0.01023
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00163 0.00000 0.00088 0.00000 0.01206
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00309 0.00000
|
|
39 15F-1 0.00000 0.00075 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00657 0.00000 -0.00571 0.00000 0.11574
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.00674 0.00000
|
|
43 15F-3 0.00000 -0.00342 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00166 0.00000 -0.00081 0.00000 0.00215
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00120 0.00000
|
|
46 16F-1 0.00000 0.00690 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00556 0.00000 -0.00596 0.00000 -0.00255
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.00249 0.00000
|
|
50 16F-3 0.00000 -0.00482 0.00000 0.00000 0.00000
|
|
51 17G 0 -0.00110 0.00000 0.00005 0.00000 -0.00459
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
53 17G-1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
54 17G+2 -0.00204 0.00000 0.00073 0.00000 -0.01206
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
57 17G-3 0.00000 0.00107 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00067 0.00000 -0.00052 0.00000 0.00223
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.03089 0.04981 -0.03364 0.00000 -0.00490
|
|
61 2S 0.08119 0.13676 -0.08969 0.00000 -0.02241
|
|
62 3S 0.09014 0.22757 -0.16106 0.00000 -0.73914
|
|
63 4S 0.00956 0.07138 -0.04585 0.00000 -1.75613
|
|
64 5PX 0.00000 0.00000 0.00000 0.00228 0.00000
|
|
65 5PY -0.00239 -0.00147 0.00161 0.00000 0.00012
|
|
66 5PZ 0.00215 0.00259 0.00002 0.00000 0.00057
|
|
67 6PX 0.00000 0.00000 0.00000 0.00746 0.00000
|
|
68 6PY -0.00797 -0.00940 0.00942 0.00000 -0.01565
|
|
69 6PZ 0.00692 0.01311 -0.00339 0.00000 0.00467
|
|
70 7PX 0.00000 0.00000 0.00000 0.01991 0.00000
|
|
71 7PY -0.00738 -0.01325 0.01452 0.00000 0.34729
|
|
72 7PZ 0.00686 0.02125 -0.00114 0.00000 -0.26528
|
|
73 8D 0 0.00018 0.00051 0.00024 0.00000 0.00035
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00050 0.00000
|
|
75 8D-1 -0.00086 -0.00112 0.00039 0.00000 -0.00307
|
|
76 8D+2 -0.00051 -0.00042 0.00037 0.00000 -0.00274
|
|
77 8D-2 0.00000 0.00000 0.00000 -0.00052 0.00000
|
|
78 9D 0 0.00029 0.00199 0.00084 0.00000 -0.00677
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00243 0.00000
|
|
80 9D-1 -0.00157 -0.00317 0.00178 0.00000 0.03099
|
|
81 9D+2 -0.00098 -0.00101 0.00272 0.00000 0.02417
|
|
82 9D-2 0.00000 0.00000 0.00000 -0.00259 0.00000
|
|
83 10F 0 -0.00007 0.00017 0.00017 0.00000 0.00003
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
85 10F-1 -0.00005 -0.00006 -0.00016 0.00000 0.00068
|
|
86 10F+2 -0.00020 0.00014 0.00020 0.00000 0.00111
|
|
87 10F-2 0.00000 0.00000 0.00000 -0.00043 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 -0.00031 0.00000
|
|
89 10F-3 0.00015 -0.00017 -0.00024 0.00000 -0.00063
|
|
90 3 H 1S 0.03089 -0.04981 -0.03364 0.00000 -0.00490
|
|
91 2S 0.08119 -0.13676 -0.08969 0.00000 -0.02241
|
|
92 3S 0.09014 -0.22757 -0.16106 0.00000 -0.73914
|
|
93 4S 0.00956 -0.07138 -0.04585 0.00000 -1.75613
|
|
94 5PX 0.00000 0.00000 0.00000 0.00228 0.00000
|
|
95 5PY 0.00239 -0.00147 -0.00161 0.00000 -0.00012
|
|
96 5PZ 0.00215 -0.00259 0.00002 0.00000 0.00057
|
|
97 6PX 0.00000 0.00000 0.00000 0.00746 0.00000
|
|
98 6PY 0.00797 -0.00940 -0.00942 0.00000 0.01565
|
|
99 6PZ 0.00692 -0.01311 -0.00339 0.00000 0.00467
|
|
100 7PX 0.00000 0.00000 0.00000 0.01991 0.00000
|
|
101 7PY 0.00738 -0.01325 -0.01452 0.00000 -0.34729
|
|
102 7PZ 0.00686 -0.02125 -0.00114 0.00000 -0.26528
|
|
103 8D 0 0.00018 -0.00051 0.00024 0.00000 0.00035
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00050 0.00000
|
|
105 8D-1 0.00086 -0.00112 -0.00039 0.00000 0.00307
|
|
106 8D+2 -0.00051 0.00042 0.00037 0.00000 -0.00274
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00052 0.00000
|
|
108 9D 0 0.00029 -0.00199 0.00084 0.00000 -0.00677
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00243 0.00000
|
|
110 9D-1 0.00157 -0.00317 -0.00178 0.00000 -0.03099
|
|
111 9D+2 -0.00098 0.00101 0.00272 0.00000 0.02417
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00259 0.00000
|
|
113 10F 0 -0.00007 -0.00017 0.00017 0.00000 0.00003
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00019 0.00000
|
|
115 10F-1 0.00005 -0.00006 0.00016 0.00000 -0.00068
|
|
116 10F+2 -0.00020 -0.00014 0.00020 0.00000 0.00111
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00043 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 -0.00031 0.00000
|
|
119 10F-3 -0.00015 -0.00017 0.00024 0.00000 0.00063
|
|
11 12 13 14 15
|
|
(B2)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.13969 0.23023 0.27554 0.31653 0.34334
|
|
1 1 S 1S 0.00000 0.00000 -0.01143 0.00000 0.00227
|
|
2 2S 0.00000 0.00000 0.02770 0.00000 0.00984
|
|
3 3S 0.00000 0.00000 -0.05871 0.00000 0.02773
|
|
4 4S 0.00000 0.00000 0.15803 0.00000 0.16832
|
|
5 5S 0.00000 0.00000 -0.48938 0.00000 -0.45409
|
|
6 6S 0.00000 0.00000 -1.33257 0.00000 -0.67378
|
|
7 7PX 0.00000 0.00000 0.00000 0.11180 0.00000
|
|
8 7PY 0.11898 -0.02597 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.03943 0.00000 0.11463
|
|
10 8PX 0.00000 0.00000 0.00000 -0.07192 0.00000
|
|
11 8PY -0.00066 0.03595 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 -0.05182 0.00000 -0.03051
|
|
13 9PX 0.00000 0.00000 0.00000 0.05624 0.00000
|
|
14 9PY -0.15757 -0.02844 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.06374 0.00000 -0.08228
|
|
16 10PX 0.00000 0.00000 0.00000 -1.19974 0.00000
|
|
17 10PY -0.69014 -0.01209 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 -0.09690 0.00000 -0.42859
|
|
19 11PX 0.00000 0.00000 0.00000 1.53660 0.00000
|
|
20 11PY -1.63967 -0.69404 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 1.78337 0.00000 1.10060
|
|
22 12D 0 0.00000 0.00000 -0.22541 0.00000 -0.20285
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.07483 0.00000
|
|
24 12D-1 0.34535 0.19697 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 -0.01484 0.00000 0.57850
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.01137 0.00000 0.01321
|
|
28 13D+1 0.00000 0.00000 0.00000 0.03272 0.00000
|
|
29 13D-1 -0.01812 0.05655 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.03839 0.00000 -0.01487
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00985 0.00000 0.00061
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.00597 0.00000
|
|
34 14D-1 -0.04305 -0.06471 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 -0.05587 0.00000 0.10233
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.01247 0.00000 0.04711
|
|
38 15F+1 0.00000 0.00000 0.00000 0.01141 0.00000
|
|
39 15F-1 -0.07058 -0.11298 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 -0.11142 0.00000 -0.02611
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.01350 0.00000
|
|
43 15F-3 0.04438 0.05859 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 -0.00762 0.00000 -0.00919
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.00585 0.00000
|
|
46 16F-1 0.00669 0.00244 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00366 0.00000 0.00264
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00911 0.00000
|
|
50 16F-3 -0.00378 -0.00583 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00389 0.00000 -0.00905
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.00008 0.00000
|
|
53 17G-1 0.00331 0.01047 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.01367 0.00000 -0.00412
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 -0.00443 0.00000
|
|
57 17G-3 -0.00447 -0.01214 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 -0.00130 0.00000 0.00087
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.02195 0.03060 0.03067 0.00000 -0.02771
|
|
61 2S 0.07611 -0.01083 -0.04217 0.00000 -0.08281
|
|
62 3S 0.62317 1.15166 1.25813 0.00000 -0.02103
|
|
63 4S 1.79110 -1.12281 0.07283 0.00000 0.67567
|
|
64 5PX 0.00000 0.00000 0.00000 -0.00592 0.00000
|
|
65 5PY 0.00003 0.01075 0.00576 0.00000 -0.01495
|
|
66 5PZ 0.00007 -0.00583 -0.00761 0.00000 -0.00002
|
|
67 6PX 0.00000 0.00000 0.00000 0.02574 0.00000
|
|
68 6PY -0.00044 -0.07637 -0.02831 0.00000 0.05455
|
|
69 6PZ -0.01294 0.04393 0.05181 0.00000 -0.01562
|
|
70 7PX 0.00000 0.00000 0.00000 -0.08152 0.00000
|
|
71 7PY -0.20351 -0.04949 -0.24482 0.00000 -0.36953
|
|
72 7PZ 0.20055 0.08295 0.09225 0.00000 0.04534
|
|
73 8D 0 -0.00037 0.00126 0.00096 0.00000 -0.00084
|
|
74 8D+1 0.00000 0.00000 0.00000 -0.00111 0.00000
|
|
75 8D-1 0.00167 -0.00134 -0.00093 0.00000 0.00239
|
|
76 8D+2 0.00069 -0.00194 0.00193 0.00000 0.00217
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00059 0.00000
|
|
78 9D 0 0.00105 -0.00307 0.00547 0.00000 -0.00953
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00679 0.00000
|
|
80 9D-1 -0.02358 -0.02865 -0.02988 0.00000 -0.00472
|
|
81 9D+2 -0.01269 -0.01257 -0.03204 0.00000 -0.01569
|
|
82 9D-2 0.00000 0.00000 0.00000 -0.00398 0.00000
|
|
83 10F 0 -0.00040 -0.00190 -0.00007 0.00000 -0.00159
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00064 0.00000
|
|
85 10F-1 -0.00006 -0.00241 -0.00524 0.00000 0.00151
|
|
86 10F+2 -0.00072 -0.00491 -0.00519 0.00000 -0.00234
|
|
87 10F-2 0.00000 0.00000 0.00000 -0.00137 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 -0.00066 0.00000
|
|
89 10F-3 0.00043 0.00197 0.00275 0.00000 0.00213
|
|
90 3 H 1S -0.02195 -0.03060 0.03067 0.00000 -0.02771
|
|
91 2S -0.07611 0.01083 -0.04217 0.00000 -0.08281
|
|
92 3S -0.62317 -1.15166 1.25813 0.00000 -0.02103
|
|
93 4S -1.79110 1.12281 0.07283 0.00000 0.67567
|
|
94 5PX 0.00000 0.00000 0.00000 -0.00592 0.00000
|
|
95 5PY 0.00003 0.01075 -0.00576 0.00000 0.01495
|
|
96 5PZ -0.00007 0.00583 -0.00761 0.00000 -0.00002
|
|
97 6PX 0.00000 0.00000 0.00000 0.02574 0.00000
|
|
98 6PY -0.00044 -0.07637 0.02831 0.00000 -0.05455
|
|
99 6PZ 0.01294 -0.04393 0.05181 0.00000 -0.01562
|
|
100 7PX 0.00000 0.00000 0.00000 -0.08152 0.00000
|
|
101 7PY -0.20351 -0.04949 0.24482 0.00000 0.36953
|
|
102 7PZ -0.20055 -0.08295 0.09225 0.00000 0.04534
|
|
103 8D 0 0.00037 -0.00126 0.00096 0.00000 -0.00084
|
|
104 8D+1 0.00000 0.00000 0.00000 -0.00111 0.00000
|
|
105 8D-1 0.00167 -0.00134 0.00093 0.00000 -0.00239
|
|
106 8D+2 -0.00069 0.00194 0.00193 0.00000 0.00217
|
|
107 8D-2 0.00000 0.00000 0.00000 -0.00059 0.00000
|
|
108 9D 0 -0.00105 0.00307 0.00547 0.00000 -0.00953
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00679 0.00000
|
|
110 9D-1 -0.02358 -0.02865 0.02988 0.00000 0.00472
|
|
111 9D+2 0.01269 0.01257 -0.03204 0.00000 -0.01569
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00398 0.00000
|
|
113 10F 0 0.00040 0.00190 -0.00007 0.00000 -0.00159
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00064 0.00000
|
|
115 10F-1 -0.00006 -0.00241 0.00524 0.00000 -0.00151
|
|
116 10F+2 0.00072 0.00491 -0.00519 0.00000 -0.00234
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00137 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 -0.00066 0.00000
|
|
119 10F-3 0.00043 0.00197 -0.00275 0.00000 -0.00213
|
|
16 17 18 19 20
|
|
(A1)--V (B2)--V (A2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.37932 0.39720 0.40144 0.40844 0.46025
|
|
1 1 S 1S 0.00067 0.00000 0.00000 0.00000 -0.04111
|
|
2 2S -0.00615 0.00000 0.00000 0.00000 0.09106
|
|
3 3S 0.00042 0.00000 0.00000 0.00000 -0.24642
|
|
4 4S 0.00612 0.00000 0.00000 0.00000 -0.62840
|
|
5 5S 0.12189 0.00000 0.00000 0.00000 -0.59276
|
|
6 6S -0.53934 0.00000 0.00000 0.00000 10.00459
|
|
7 7PX 0.00000 0.00000 0.00000 -0.01718 0.00000
|
|
8 7PY 0.00000 0.13843 0.00000 0.00000 0.00000
|
|
9 7PZ -0.04905 0.00000 0.00000 0.00000 -0.05701
|
|
10 8PX 0.00000 0.00000 0.00000 0.00140 0.00000
|
|
11 8PY 0.00000 -0.02997 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00885 0.00000 0.00000 0.00000 -0.00637
|
|
13 9PX 0.00000 0.00000 0.00000 0.02180 0.00000
|
|
14 9PY 0.00000 -0.23590 0.00000 0.00000 0.00000
|
|
15 9PZ 0.02416 0.00000 0.00000 0.00000 0.33906
|
|
16 10PX 0.00000 0.00000 0.00000 0.10640 0.00000
|
|
17 10PY 0.00000 1.27204 0.00000 0.00000 0.00000
|
|
18 10PZ 0.52359 0.00000 0.00000 0.00000 -3.39387
|
|
19 11PX 0.00000 0.00000 0.00000 0.09893 0.00000
|
|
20 11PY 0.00000 3.27744 0.00000 0.00000 0.00000
|
|
21 11PZ 0.03284 0.00000 0.00000 0.00000 -2.46300
|
|
22 12D 0 0.62255 0.00000 0.00000 0.00000 0.76557
|
|
23 12D+1 0.00000 0.00000 0.00000 0.82696 0.00000
|
|
24 12D-1 0.00000 -2.12208 0.00000 0.00000 0.00000
|
|
25 12D+2 0.10613 0.00000 0.00000 0.00000 -1.14833
|
|
26 12D-2 0.00000 0.00000 0.80462 0.00000 0.00000
|
|
27 13D 0 -0.05778 0.00000 0.00000 0.00000 0.13104
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.05535 0.00000
|
|
29 13D-1 0.00000 -0.24843 0.00000 0.00000 0.00000
|
|
30 13D+2 0.01367 0.00000 0.00000 0.00000 -0.29915
|
|
31 13D-2 0.00000 0.00000 -0.05311 0.00000 0.00000
|
|
32 14D 0 0.14063 0.00000 0.00000 0.00000 -0.01801
|
|
33 14D+1 0.00000 0.00000 0.00000 0.15101 0.00000
|
|
34 14D-1 0.00000 -0.03896 0.00000 0.00000 0.00000
|
|
35 14D+2 0.01323 0.00000 0.00000 0.00000 0.06004
|
|
36 14D-2 0.00000 0.00000 0.14896 0.00000 0.00000
|
|
37 15F 0 0.01634 0.00000 0.00000 0.00000 0.12931
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.00662 0.00000
|
|
39 15F-1 0.00000 0.36564 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.02572 0.00000 0.00000 0.00000 0.59511
|
|
41 15F-2 0.00000 0.00000 0.01616 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.02053 0.00000
|
|
43 15F-3 0.00000 -0.17272 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.00734 0.00000 0.00000 0.00000 0.01220
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.00157 0.00000
|
|
46 16F-1 0.00000 -0.00099 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.00602 0.00000 0.00000 0.00000 0.01431
|
|
48 16F-2 0.00000 0.00000 -0.00622 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00412 0.00000
|
|
50 16F-3 0.00000 0.00982 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00430 0.00000 0.00000 0.00000 -0.04040
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00309 0.00000
|
|
53 17G-1 0.00000 -0.01746 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00788 0.00000 0.00000 0.00000 -0.07779
|
|
55 17G-2 0.00000 0.00000 -0.00094 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 -0.00155 0.00000
|
|
57 17G-3 0.00000 0.02913 0.00000 0.00000 0.00000
|
|
58 17G+4 -0.00122 0.00000 0.00000 0.00000 0.02116
|
|
59 17G-4 0.00000 0.00000 -0.00442 0.00000 0.00000
|
|
60 2 H 1S 0.01013 0.03064 0.00000 0.00000 0.02080
|
|
61 2S 0.00214 0.10664 0.00000 0.00000 0.13177
|
|
62 3S 0.40687 -2.12891 0.00000 0.00000 -3.68186
|
|
63 4S -0.07291 -2.71573 0.00000 0.00000 -2.48239
|
|
64 5PX 0.00000 0.00000 0.01604 -0.01498 0.00000
|
|
65 5PY -0.00699 -0.00391 0.00000 0.00000 -0.00729
|
|
66 5PZ -0.01694 -0.00608 0.00000 0.00000 0.00730
|
|
67 6PX 0.00000 0.00000 -0.03845 0.03757 0.00000
|
|
68 6PY 0.00525 0.02955 0.00000 0.00000 0.07468
|
|
69 6PZ 0.05380 0.01278 0.00000 0.00000 -0.08242
|
|
70 7PX 0.00000 0.00000 0.21377 -0.20083 0.00000
|
|
71 7PY -0.21515 0.85500 0.00000 0.00000 1.48834
|
|
72 7PZ -0.16187 -0.94083 0.00000 0.00000 -1.26540
|
|
73 8D 0 -0.00118 -0.00019 0.00000 0.00000 0.00187
|
|
74 8D+1 0.00000 0.00000 0.00166 -0.00099 0.00000
|
|
75 8D-1 -0.00057 -0.00869 0.00000 0.00000 -0.00842
|
|
76 8D+2 -0.00067 -0.00352 0.00000 0.00000 -0.00797
|
|
77 8D-2 0.00000 0.00000 -0.00135 0.00173 0.00000
|
|
78 9D 0 -0.00538 -0.00693 0.00000 0.00000 -0.04091
|
|
79 9D+1 0.00000 0.00000 0.00378 -0.00233 0.00000
|
|
80 9D-1 -0.00923 0.09976 0.00000 0.00000 0.16516
|
|
81 9D+2 -0.01620 0.04915 0.00000 0.00000 0.11048
|
|
82 9D-2 0.00000 0.00000 -0.00183 0.00282 0.00000
|
|
83 10F 0 -0.00477 0.00215 0.00000 0.00000 0.00187
|
|
84 10F+1 0.00000 0.00000 0.00240 -0.00246 0.00000
|
|
85 10F-1 0.00459 0.00313 0.00000 0.00000 0.00701
|
|
86 10F+2 -0.00256 0.00573 0.00000 0.00000 0.00739
|
|
87 10F-2 0.00000 0.00000 -0.00520 0.00481 0.00000
|
|
88 10F+3 0.00000 0.00000 -0.00327 0.00325 0.00000
|
|
89 10F-3 0.00324 -0.00277 0.00000 0.00000 -0.00344
|
|
90 3 H 1S 0.01013 -0.03064 0.00000 0.00000 0.02080
|
|
91 2S 0.00214 -0.10664 0.00000 0.00000 0.13177
|
|
92 3S 0.40687 2.12891 0.00000 0.00000 -3.68186
|
|
93 4S -0.07291 2.71573 0.00000 0.00000 -2.48239
|
|
94 5PX 0.00000 0.00000 -0.01604 -0.01498 0.00000
|
|
95 5PY 0.00699 -0.00391 0.00000 0.00000 0.00729
|
|
96 5PZ -0.01694 0.00608 0.00000 0.00000 0.00730
|
|
97 6PX 0.00000 0.00000 0.03845 0.03757 0.00000
|
|
98 6PY -0.00525 0.02955 0.00000 0.00000 -0.07468
|
|
99 6PZ 0.05380 -0.01278 0.00000 0.00000 -0.08242
|
|
100 7PX 0.00000 0.00000 -0.21377 -0.20083 0.00000
|
|
101 7PY 0.21515 0.85500 0.00000 0.00000 -1.48834
|
|
102 7PZ -0.16187 0.94083 0.00000 0.00000 -1.26540
|
|
103 8D 0 -0.00118 0.00019 0.00000 0.00000 0.00187
|
|
104 8D+1 0.00000 0.00000 -0.00166 -0.00099 0.00000
|
|
105 8D-1 0.00057 -0.00869 0.00000 0.00000 0.00842
|
|
106 8D+2 -0.00067 0.00352 0.00000 0.00000 -0.00797
|
|
107 8D-2 0.00000 0.00000 -0.00135 -0.00173 0.00000
|
|
108 9D 0 -0.00538 0.00693 0.00000 0.00000 -0.04091
|
|
109 9D+1 0.00000 0.00000 -0.00378 -0.00233 0.00000
|
|
110 9D-1 0.00923 0.09976 0.00000 0.00000 -0.16516
|
|
111 9D+2 -0.01620 -0.04915 0.00000 0.00000 0.11048
|
|
112 9D-2 0.00000 0.00000 -0.00183 -0.00282 0.00000
|
|
113 10F 0 -0.00477 -0.00215 0.00000 0.00000 0.00187
|
|
114 10F+1 0.00000 0.00000 -0.00240 -0.00246 0.00000
|
|
115 10F-1 -0.00459 0.00313 0.00000 0.00000 -0.00701
|
|
116 10F+2 -0.00256 -0.00573 0.00000 0.00000 0.00739
|
|
117 10F-2 0.00000 0.00000 -0.00520 -0.00481 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00327 0.00325 0.00000
|
|
119 10F-3 -0.00324 -0.00277 0.00000 0.00000 0.00344
|
|
21 22 23 24 25
|
|
(A1)--V (B2)--V (A2)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 0.63401 0.68267 0.79338 0.81183 0.84531
|
|
1 1 S 1S -0.00063 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.01010 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.02590 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.45298 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.22095 0.00000 0.00000 0.00000 0.00000
|
|
6 6S 4.88424 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.04426
|
|
8 7PY 0.00000 0.05403 0.00000 0.06772 0.00000
|
|
9 7PZ 0.05786 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.01223
|
|
11 8PY 0.00000 -0.03382 0.00000 -0.00040 0.00000
|
|
12 8PZ -0.00928 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 -0.00489
|
|
14 9PY 0.00000 0.19343 0.00000 -0.06692 0.00000
|
|
15 9PZ 0.08187 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 -0.68994
|
|
17 10PY 0.00000 -2.54109 0.00000 -0.71628 0.00000
|
|
18 10PZ -2.13094 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.58806
|
|
20 11PY 0.00000 -0.80594 0.00000 -0.72303 0.00000
|
|
21 11PZ -1.32134 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.39989 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 1.20491
|
|
24 12D-1 0.00000 2.83891 0.00000 0.71452 0.00000
|
|
25 12D+2 -1.85098 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 -1.22454 0.00000 0.00000
|
|
27 13D 0 0.05358 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 -0.00509
|
|
29 13D-1 0.00000 0.17990 0.00000 0.07495 0.00000
|
|
30 13D+2 -0.08715 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.02355 0.00000 0.00000
|
|
32 14D 0 0.02165 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.06367
|
|
34 14D-1 0.00000 0.06086 0.00000 0.04761 0.00000
|
|
35 14D+2 -0.08617 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 -0.06307 0.00000 0.00000
|
|
37 15F 0 0.17802 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.06599
|
|
39 15F-1 0.00000 -0.48882 0.00000 -0.01763 0.00000
|
|
40 15F+2 0.41480 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.17444 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.04517
|
|
43 15F-3 0.00000 0.14176 0.00000 0.02562 0.00000
|
|
44 16F 0 -0.00483 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00568
|
|
46 16F-1 0.00000 0.01899 0.00000 -0.01080 0.00000
|
|
47 16F+2 0.00142 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.01761 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 -0.00247
|
|
50 16F-3 0.00000 0.00019 0.00000 0.00231 0.00000
|
|
51 17G 0 -0.04551 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00695
|
|
53 17G-1 0.00000 0.04396 0.00000 -0.02278 0.00000
|
|
54 17G+2 -0.06402 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 -0.04064 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 -0.04661
|
|
57 17G-3 0.00000 -0.05509 0.00000 -0.02875 0.00000
|
|
58 17G+4 0.03398 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.02970 0.00000 0.00000
|
|
60 2 H 1S -0.02699 0.01651 0.00000 0.00589 0.00000
|
|
61 2S 0.04005 -0.02268 0.00000 -0.09317 0.00000
|
|
62 3S -3.35749 3.69355 0.00000 1.17948 0.00000
|
|
63 4S -0.44661 -0.25516 0.00000 -0.32723 0.00000
|
|
64 5PX 0.00000 0.00000 0.04592 0.00000 0.04985
|
|
65 5PY -0.03002 0.01770 0.00000 0.05011 0.00000
|
|
66 5PZ 0.01948 -0.03611 0.00000 0.02125 0.00000
|
|
67 6PX 0.00000 0.00000 -0.18586 0.00000 -0.21207
|
|
68 6PY 0.14554 -0.10743 0.00000 -0.19846 0.00000
|
|
69 6PZ -0.10857 0.15779 0.00000 -0.08711 0.00000
|
|
70 7PX 0.00000 0.00000 1.29727 0.00000 1.39377
|
|
71 7PY 0.25824 -0.70936 0.00000 0.89470 0.00000
|
|
72 7PZ -0.65752 0.14590 0.00000 0.71070 0.00000
|
|
73 8D 0 0.00499 0.00381 0.00000 -0.00506 0.00000
|
|
74 8D+1 0.00000 0.00000 -0.00828 0.00000 -0.00548
|
|
75 8D-1 -0.00026 0.00345 0.00000 -0.00279 0.00000
|
|
76 8D+2 0.00056 -0.00188 0.00000 -0.00249 0.00000
|
|
77 8D-2 0.00000 0.00000 0.00602 0.00000 0.00876
|
|
78 9D 0 -0.05622 -0.02881 0.00000 0.04515 0.00000
|
|
79 9D+1 0.00000 0.00000 0.06521 0.00000 0.04767
|
|
80 9D-1 0.08075 -0.07281 0.00000 0.00665 0.00000
|
|
81 9D+2 0.02644 -0.03181 0.00000 0.00871 0.00000
|
|
82 9D-2 0.00000 0.00000 -0.05589 0.00000 -0.06476
|
|
83 10F 0 0.00083 -0.00423 0.00000 0.00715 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00396 0.00000 0.00441
|
|
85 10F-1 0.00493 0.00638 0.00000 -0.00837 0.00000
|
|
86 10F+2 0.00171 -0.00186 0.00000 0.00164 0.00000
|
|
87 10F-2 0.00000 0.00000 -0.01066 0.00000 -0.00852
|
|
88 10F+3 0.00000 0.00000 -0.00512 0.00000 -0.00834
|
|
89 10F-3 -0.00042 0.00113 0.00000 -0.00542 0.00000
|
|
90 3 H 1S -0.02699 -0.01651 0.00000 -0.00589 0.00000
|
|
91 2S 0.04005 0.02268 0.00000 0.09317 0.00000
|
|
92 3S -3.35749 -3.69355 0.00000 -1.17948 0.00000
|
|
93 4S -0.44661 0.25516 0.00000 0.32723 0.00000
|
|
94 5PX 0.00000 0.00000 -0.04592 0.00000 0.04985
|
|
95 5PY 0.03002 0.01770 0.00000 0.05011 0.00000
|
|
96 5PZ 0.01948 0.03611 0.00000 -0.02125 0.00000
|
|
97 6PX 0.00000 0.00000 0.18586 0.00000 -0.21207
|
|
98 6PY -0.14554 -0.10743 0.00000 -0.19846 0.00000
|
|
99 6PZ -0.10857 -0.15779 0.00000 0.08711 0.00000
|
|
100 7PX 0.00000 0.00000 -1.29727 0.00000 1.39377
|
|
101 7PY -0.25824 -0.70936 0.00000 0.89470 0.00000
|
|
102 7PZ -0.65752 -0.14590 0.00000 -0.71070 0.00000
|
|
103 8D 0 0.00499 -0.00381 0.00000 0.00506 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00828 0.00000 -0.00548
|
|
105 8D-1 0.00026 0.00345 0.00000 -0.00279 0.00000
|
|
106 8D+2 0.00056 0.00188 0.00000 0.00249 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00602 0.00000 -0.00876
|
|
108 9D 0 -0.05622 0.02881 0.00000 -0.04515 0.00000
|
|
109 9D+1 0.00000 0.00000 -0.06521 0.00000 0.04767
|
|
110 9D-1 -0.08075 -0.07281 0.00000 0.00665 0.00000
|
|
111 9D+2 0.02644 0.03181 0.00000 -0.00871 0.00000
|
|
112 9D-2 0.00000 0.00000 -0.05589 0.00000 0.06476
|
|
113 10F 0 0.00083 0.00423 0.00000 -0.00715 0.00000
|
|
114 10F+1 0.00000 0.00000 -0.00396 0.00000 0.00441
|
|
115 10F-1 -0.00493 0.00638 0.00000 -0.00837 0.00000
|
|
116 10F+2 0.00171 0.00186 0.00000 -0.00164 0.00000
|
|
117 10F-2 0.00000 0.00000 -0.01066 0.00000 0.00852
|
|
118 10F+3 0.00000 0.00000 0.00512 0.00000 -0.00834
|
|
119 10F-3 0.00042 0.00113 0.00000 -0.00542 0.00000
|
|
26 27 28 29 30
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 0.84746 0.98668 1.04261 1.22220 1.23805
|
|
1 1 S 1S -0.00142 0.00000 0.01650 0.00000 0.00430
|
|
2 2S 0.00284 0.00000 -0.09672 0.00000 -0.01327
|
|
3 3S -0.01268 0.00000 0.01519 0.00000 0.01628
|
|
4 4S -0.17080 0.00000 -1.86878 0.00000 -0.42265
|
|
5 5S -0.02514 0.00000 5.50159 0.00000 1.32516
|
|
6 6S 2.68222 0.00000 8.20112 0.00000 1.75924
|
|
7 7PX 0.00000 0.00000 0.00000 -0.00017 0.00000
|
|
8 7PY 0.00000 -0.06836 0.00000 0.00000 0.00000
|
|
9 7PZ 0.06320 0.00000 0.09635 0.00000 0.02602
|
|
10 8PX 0.00000 0.00000 0.00000 -0.00049 0.00000
|
|
11 8PY 0.00000 0.04241 0.00000 0.00000 0.00000
|
|
12 8PZ -0.00935 0.00000 0.00566 0.00000 0.01778
|
|
13 9PX 0.00000 0.00000 0.00000 0.00517 0.00000
|
|
14 9PY 0.00000 -0.42952 0.00000 0.00000 0.00000
|
|
15 9PZ 0.02198 0.00000 0.07675 0.00000 -0.02414
|
|
16 10PX 0.00000 0.00000 0.00000 -0.02654 0.00000
|
|
17 10PY 0.00000 8.20413 0.00000 0.00000 0.00000
|
|
18 10PZ -1.68957 0.00000 -6.29646 0.00000 -1.49507
|
|
19 11PX 0.00000 0.00000 0.00000 -0.01480 0.00000
|
|
20 11PY 0.00000 2.42500 0.00000 0.00000 0.00000
|
|
21 11PZ -1.32559 0.00000 -1.58443 0.00000 -0.31674
|
|
22 12D 0 2.10725 0.00000 1.23477 0.00000 1.00350
|
|
23 12D+1 0.00000 0.00000 0.00000 0.08423 0.00000
|
|
24 12D-1 0.00000 -5.22678 0.00000 0.00000 0.00000
|
|
25 12D+2 0.36133 0.00000 -2.04654 0.00000 0.07806
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.07793 0.00000 0.13289 0.00000 -0.79945
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.02288 0.00000
|
|
29 13D-1 0.00000 -0.60313 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.08156 0.00000 -0.11970 0.00000 -0.70828
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.07677 0.00000 -0.03957 0.00000 -0.11287
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00697 0.00000
|
|
34 14D-1 0.00000 0.20836 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00673 0.00000 0.09327 0.00000 -0.05012
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.22044 0.00000 0.13754 0.00000 0.33000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.83100 0.00000
|
|
39 15F-1 0.00000 0.83166 0.00000 0.00000 0.00000
|
|
40 15F+2 -0.03041 0.00000 0.49511 0.00000 0.07996
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.58493 0.00000
|
|
43 15F-3 0.00000 -0.31133 0.00000 0.00000 0.00000
|
|
44 16F 0 0.02205 0.00000 0.01743 0.00000 -0.00988
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.08733 0.00000
|
|
46 16F-1 0.00000 0.02567 0.00000 0.00000 0.00000
|
|
47 16F+2 0.02578 0.00000 0.06299 0.00000 0.04682
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.06010 0.00000
|
|
50 16F-3 0.00000 -0.02546 0.00000 0.00000 0.00000
|
|
51 17G 0 0.02132 0.00000 -0.03356 0.00000 -0.00582
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.00722 0.00000
|
|
53 17G-1 0.00000 -0.02258 0.00000 0.00000 0.00000
|
|
54 17G+2 -0.04202 0.00000 -0.07195 0.00000 -0.02924
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 -0.00566 0.00000
|
|
57 17G-3 0.00000 0.09310 0.00000 0.00000 0.00000
|
|
58 17G+4 -0.01926 0.00000 0.01708 0.00000 0.00062
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.01175 -0.01412 -0.02962 0.00000 -0.00046
|
|
61 2S 0.16463 -0.00662 0.02731 0.00000 0.17990
|
|
62 3S -1.81247 -7.71794 -6.02168 0.00000 -1.67998
|
|
63 4S -0.29734 -2.23760 -1.71301 0.00000 -0.22358
|
|
64 5PX 0.00000 0.00000 0.00000 0.00068 0.00000
|
|
65 5PY 0.01377 -0.00866 0.00410 0.00000 -0.02716
|
|
66 5PZ 0.04128 -0.00524 -0.00260 0.00000 -0.00974
|
|
67 6PX 0.00000 0.00000 0.00000 -0.00393 0.00000
|
|
68 6PY -0.08484 0.10057 -0.01216 0.00000 0.14059
|
|
69 6PZ -0.17962 -0.02732 -0.01154 0.00000 0.07629
|
|
70 7PX 0.00000 0.00000 0.00000 0.04134 0.00000
|
|
71 7PY 1.40803 2.86229 2.84336 0.00000 0.55545
|
|
72 7PZ 0.97025 -3.13244 -2.40864 0.00000 -0.57070
|
|
73 8D 0 -0.01438 0.00463 0.00530 0.00000 -0.00735
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00771 0.00000
|
|
75 8D-1 0.00364 -0.02252 -0.02030 0.00000 -0.00167
|
|
76 8D+2 -0.01735 -0.00915 -0.01658 0.00000 -0.01439
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00821 0.00000
|
|
78 9D 0 0.10324 -0.07136 -0.06897 0.00000 0.04263
|
|
79 9D+1 0.00000 0.00000 0.00000 -0.04211 0.00000
|
|
80 9D-1 0.00192 0.33246 0.28246 0.00000 0.06558
|
|
81 9D+2 0.14298 0.15692 0.19695 0.00000 0.12626
|
|
82 9D-2 0.00000 0.00000 0.00000 -0.04729 0.00000
|
|
83 10F 0 0.00433 0.00364 0.00637 0.00000 -0.00609
|
|
84 10F+1 0.00000 0.00000 0.00000 0.01243 0.00000
|
|
85 10F-1 -0.00709 0.01307 0.01487 0.00000 0.01720
|
|
86 10F+2 0.00413 0.01390 0.02057 0.00000 0.00297
|
|
87 10F-2 0.00000 0.00000 0.00000 -0.00076 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00894 0.00000
|
|
89 10F-3 -0.00834 -0.00486 -0.01042 0.00000 0.00177
|
|
90 3 H 1S -0.01175 0.01412 -0.02962 0.00000 -0.00046
|
|
91 2S 0.16463 0.00662 0.02731 0.00000 0.17990
|
|
92 3S -1.81247 7.71794 -6.02168 0.00000 -1.67998
|
|
93 4S -0.29734 2.23760 -1.71301 0.00000 -0.22358
|
|
94 5PX 0.00000 0.00000 0.00000 0.00068 0.00000
|
|
95 5PY -0.01377 -0.00866 -0.00410 0.00000 0.02716
|
|
96 5PZ 0.04128 0.00524 -0.00260 0.00000 -0.00974
|
|
97 6PX 0.00000 0.00000 0.00000 -0.00393 0.00000
|
|
98 6PY 0.08484 0.10057 0.01216 0.00000 -0.14059
|
|
99 6PZ -0.17962 0.02732 -0.01154 0.00000 0.07629
|
|
100 7PX 0.00000 0.00000 0.00000 0.04134 0.00000
|
|
101 7PY -1.40803 2.86229 -2.84336 0.00000 -0.55545
|
|
102 7PZ 0.97025 3.13244 -2.40864 0.00000 -0.57070
|
|
103 8D 0 -0.01438 -0.00463 0.00530 0.00000 -0.00735
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00771 0.00000
|
|
105 8D-1 -0.00364 -0.02252 0.02030 0.00000 0.00167
|
|
106 8D+2 -0.01735 0.00915 -0.01658 0.00000 -0.01439
|
|
107 8D-2 0.00000 0.00000 0.00000 -0.00821 0.00000
|
|
108 9D 0 0.10324 0.07136 -0.06897 0.00000 0.04263
|
|
109 9D+1 0.00000 0.00000 0.00000 -0.04211 0.00000
|
|
110 9D-1 -0.00192 0.33246 -0.28246 0.00000 -0.06558
|
|
111 9D+2 0.14298 -0.15692 0.19695 0.00000 0.12626
|
|
112 9D-2 0.00000 0.00000 0.00000 0.04729 0.00000
|
|
113 10F 0 0.00433 -0.00364 0.00637 0.00000 -0.00609
|
|
114 10F+1 0.00000 0.00000 0.00000 0.01243 0.00000
|
|
115 10F-1 0.00709 0.01307 -0.01487 0.00000 -0.01720
|
|
116 10F+2 0.00413 -0.01390 0.02057 0.00000 0.00297
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00076 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00894 0.00000
|
|
119 10F-3 0.00834 -0.00486 0.01042 0.00000 -0.00177
|
|
31 32 33 34 35
|
|
(A2)--V (A1)--V (B1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 1.27200 1.27398 1.27932 1.29031 1.38890
|
|
1 1 S 1S 0.00000 0.01504 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.05008 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.05073 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 -1.60955 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 4.83123 0.00000 0.00000 0.00000
|
|
6 6S 0.00000 7.13922 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.02108 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.24714 0.10241
|
|
9 7PZ 0.00000 0.18899 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.01914 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.14966 0.08670
|
|
12 8PZ 0.00000 0.14513 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 -0.12613 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -0.83834 -0.40381
|
|
15 9PZ 0.00000 -0.61754 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.18591 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -4.07013 -1.93803
|
|
18 10PZ 0.00000 -4.78992 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 -0.11417 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -1.71769 -0.36870
|
|
21 11PZ 0.00000 -1.74777 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.55016 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.91408 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 2.76791 1.48845
|
|
25 12D+2 0.00000 -1.21202 0.00000 0.00000 0.00000
|
|
26 12D-2 -0.94812 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.59765 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 1.14231 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.97232 0.61359
|
|
30 13D+2 0.00000 -1.09098 0.00000 0.00000 0.00000
|
|
31 13D-2 1.16471 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00441 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.12601 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.09018 -0.11318
|
|
35 14D+2 0.00000 0.02606 0.00000 0.00000 0.00000
|
|
36 14D-2 0.12833 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 -0.00412 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 -0.14259 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.74719 -1.57256
|
|
40 15F+2 0.00000 1.21560 0.00000 0.00000 0.00000
|
|
41 15F-2 -0.19877 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.26765 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 1.04905 -0.59100
|
|
44 16F 0 0.00000 0.06006 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00354 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.05359 0.01268
|
|
47 16F+2 0.00000 0.07585 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00847 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.02459 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 -0.04202 0.08032
|
|
51 17G 0 0.00000 -0.06303 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 -0.00086 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.02031 0.14240
|
|
54 17G+2 0.00000 -0.10987 0.00000 0.00000 0.00000
|
|
55 17G-2 -0.01242 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.01019 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 -0.06970 -0.01906
|
|
58 17G+4 0.00000 0.03606 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00593 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 0.00588 0.00000 -0.00289 -0.02070
|
|
61 2S 0.00000 0.60711 0.00000 -0.44667 -0.29782
|
|
62 3S 0.00000 -6.45238 0.00000 5.63374 3.26449
|
|
63 4S 0.00000 -0.97556 0.00000 0.73016 0.02248
|
|
64 5PX -0.01942 0.00000 0.01746 0.00000 0.00000
|
|
65 5PY 0.00000 -0.03393 0.00000 0.02244 0.02298
|
|
66 5PZ 0.00000 0.03064 0.00000 -0.01921 -0.02327
|
|
67 6PX 0.12464 0.00000 -0.11237 0.00000 0.00000
|
|
68 6PY 0.00000 0.15106 0.00000 -0.09929 -0.12916
|
|
69 6PZ 0.00000 -0.14010 0.00000 0.08085 0.15007
|
|
70 7PX -0.07688 0.00000 0.08765 0.00000 0.00000
|
|
71 7PY 0.00000 2.17643 0.00000 -1.74319 -1.59622
|
|
72 7PZ 0.00000 -2.06026 0.00000 1.88959 0.19727
|
|
73 8D 0 0.00000 0.00468 0.00000 0.00022 0.01006
|
|
74 8D+1 -0.00688 0.00000 0.00326 0.00000 0.00000
|
|
75 8D-1 0.00000 -0.01642 0.00000 0.01559 0.00224
|
|
76 8D+2 0.00000 -0.00753 0.00000 0.00144 0.00840
|
|
77 8D-2 0.00413 0.00000 -0.00702 0.00000 0.00000
|
|
78 9D 0 0.00000 -0.09219 0.00000 0.04025 -0.13271
|
|
79 9D+1 0.05393 0.00000 -0.02250 0.00000 0.00000
|
|
80 9D-1 0.00000 0.32820 0.00000 -0.27418 -0.14256
|
|
81 9D+2 0.00000 0.16382 0.00000 -0.10091 -0.17069
|
|
82 9D-2 -0.03108 0.00000 0.05300 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00703 0.00000 -0.00481 -0.03401
|
|
84 10F+1 -0.00243 0.00000 0.00646 0.00000 0.00000
|
|
85 10F-1 0.00000 0.03277 0.00000 -0.02147 0.00672
|
|
86 10F+2 0.00000 0.03342 0.00000 -0.02988 -0.02543
|
|
87 10F-2 0.00932 0.00000 -0.00942 0.00000 0.00000
|
|
88 10F+3 0.00759 0.00000 -0.00312 0.00000 0.00000
|
|
89 10F-3 0.00000 -0.01437 0.00000 0.01747 0.00946
|
|
90 3 H 1S 0.00000 0.00588 0.00000 0.00289 0.02070
|
|
91 2S 0.00000 0.60711 0.00000 0.44667 0.29782
|
|
92 3S 0.00000 -6.45238 0.00000 -5.63374 -3.26449
|
|
93 4S 0.00000 -0.97556 0.00000 -0.73016 -0.02248
|
|
94 5PX 0.01942 0.00000 0.01746 0.00000 0.00000
|
|
95 5PY 0.00000 0.03393 0.00000 0.02244 0.02298
|
|
96 5PZ 0.00000 0.03064 0.00000 0.01921 0.02327
|
|
97 6PX -0.12464 0.00000 -0.11237 0.00000 0.00000
|
|
98 6PY 0.00000 -0.15106 0.00000 -0.09929 -0.12916
|
|
99 6PZ 0.00000 -0.14010 0.00000 -0.08085 -0.15007
|
|
100 7PX 0.07688 0.00000 0.08765 0.00000 0.00000
|
|
101 7PY 0.00000 -2.17643 0.00000 -1.74319 -1.59622
|
|
102 7PZ 0.00000 -2.06026 0.00000 -1.88959 -0.19727
|
|
103 8D 0 0.00000 0.00468 0.00000 -0.00022 -0.01006
|
|
104 8D+1 0.00688 0.00000 0.00326 0.00000 0.00000
|
|
105 8D-1 0.00000 0.01642 0.00000 0.01559 0.00224
|
|
106 8D+2 0.00000 -0.00753 0.00000 -0.00144 -0.00840
|
|
107 8D-2 0.00413 0.00000 0.00702 0.00000 0.00000
|
|
108 9D 0 0.00000 -0.09219 0.00000 -0.04025 0.13271
|
|
109 9D+1 -0.05393 0.00000 -0.02250 0.00000 0.00000
|
|
110 9D-1 0.00000 -0.32820 0.00000 -0.27418 -0.14256
|
|
111 9D+2 0.00000 0.16382 0.00000 0.10091 0.17069
|
|
112 9D-2 -0.03108 0.00000 -0.05300 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00703 0.00000 0.00481 0.03401
|
|
114 10F+1 0.00243 0.00000 0.00646 0.00000 0.00000
|
|
115 10F-1 0.00000 -0.03277 0.00000 -0.02147 0.00672
|
|
116 10F+2 0.00000 0.03342 0.00000 0.02988 0.02543
|
|
117 10F-2 0.00932 0.00000 0.00942 0.00000 0.00000
|
|
118 10F+3 -0.00759 0.00000 -0.00312 0.00000 0.00000
|
|
119 10F-3 0.00000 0.01437 0.00000 0.01747 0.00946
|
|
36 37 38 39 40
|
|
(A1)--V (B1)--V (A1)--V (B2)--V (A2)--V
|
|
Eigenvalues -- 1.38906 1.42375 1.43507 1.44455 1.49439
|
|
1 1 S 1S 0.01473 0.00000 -0.00138 0.00000 0.00000
|
|
2 2S -0.00644 0.00000 0.04756 0.00000 0.00000
|
|
3 3S 0.11758 0.00000 0.06176 0.00000 0.00000
|
|
4 4S -0.07885 0.00000 1.53130 0.00000 0.00000
|
|
5 5S 1.48264 0.00000 -3.47186 0.00000 0.00000
|
|
6 6S -0.82593 0.00000 -5.10642 0.00000 0.00000
|
|
7 7PX 0.00000 -0.25039 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 -0.13613 0.00000
|
|
9 7PZ -0.13251 0.00000 0.07834 0.00000 0.00000
|
|
10 8PX 0.00000 -0.12755 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.12476 0.00000
|
|
12 8PZ -0.02964 0.00000 -0.00581 0.00000 0.00000
|
|
13 9PX 0.00000 1.08799 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.91035 0.00000
|
|
15 9PZ 0.47542 0.00000 -0.58413 0.00000 0.00000
|
|
16 10PX 0.00000 -0.76812 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 -0.12276 0.00000
|
|
18 10PZ -1.05628 0.00000 4.17626 0.00000 0.00000
|
|
19 11PX 0.00000 0.76598 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 -0.30317 0.00000
|
|
21 11PZ 0.90315 0.00000 0.78812 0.00000 0.00000
|
|
22 12D 0 -1.06774 0.00000 0.29884 0.00000 0.00000
|
|
23 12D+1 0.00000 -0.93925 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 1.55801 0.00000
|
|
25 12D+2 0.42123 0.00000 2.41967 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 -1.33031
|
|
27 13D 0 0.74463 0.00000 -0.24724 0.00000 0.00000
|
|
28 13D+1 0.00000 0.36866 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -1.19355 0.00000
|
|
30 13D+2 -0.71407 0.00000 -0.07834 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.22213
|
|
32 14D 0 0.05590 0.00000 0.02195 0.00000 0.00000
|
|
33 14D+1 0.00000 0.04114 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.19389 0.00000
|
|
35 14D+2 -0.06300 0.00000 -0.19100 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.07140
|
|
37 15F 0 0.43845 0.00000 -1.23971 0.00000 0.00000
|
|
38 15F+1 0.00000 0.63036 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 -0.75360 0.00000
|
|
40 15F+2 -0.63298 0.00000 -1.23777 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 1.69471
|
|
42 15F+3 0.00000 -0.90632 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.49542 0.00000
|
|
44 16F 0 -0.03239 0.00000 0.03286 0.00000 0.00000
|
|
45 16F+1 0.00000 -0.05255 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.09385 0.00000
|
|
47 16F+2 0.10614 0.00000 -0.07081 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 -0.09478
|
|
49 16F+3 0.00000 0.06906 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 -0.06266 0.00000
|
|
51 17G 0 -0.00407 0.00000 0.13588 0.00000 0.00000
|
|
52 17G+1 0.00000 -0.00717 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.05686 0.00000
|
|
54 17G+2 0.00740 0.00000 0.16433 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 -0.09676
|
|
56 17G+3 0.00000 0.04055 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 -0.05544 0.00000
|
|
58 17G+4 0.00214 0.00000 -0.07320 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.04969
|
|
60 2 H 1S -0.00721 0.00000 -0.04646 -0.04529 0.00000
|
|
61 2S 0.19362 0.00000 -0.39676 0.29051 0.00000
|
|
62 3S -0.23309 0.00000 5.20532 0.16385 0.00000
|
|
63 4S 0.17028 0.00000 0.35067 -0.36498 0.00000
|
|
64 5PX 0.00000 -0.00299 0.00000 0.00000 -0.00048
|
|
65 5PY -0.00501 0.00000 0.05144 0.02767 0.00000
|
|
66 5PZ 0.00100 0.00000 -0.05131 -0.01613 0.00000
|
|
67 6PX 0.00000 0.02332 0.00000 0.00000 -0.03099
|
|
68 6PY -0.01239 0.00000 -0.37490 -0.27634 0.00000
|
|
69 6PZ 0.02406 0.00000 0.34426 0.21810 0.00000
|
|
70 7PX 0.00000 -0.75490 0.00000 0.00000 1.25738
|
|
71 7PY 0.16485 0.00000 -0.55103 0.91368 0.00000
|
|
72 7PZ -0.71433 0.00000 1.74701 -0.83126 0.00000
|
|
73 8D 0 0.00812 0.00000 -0.01726 0.00698 0.00000
|
|
74 8D+1 0.00000 0.00671 0.00000 0.00000 -0.01302
|
|
75 8D-1 -0.00776 0.00000 -0.00329 -0.01807 0.00000
|
|
76 8D+2 -0.00543 0.00000 -0.00421 -0.01063 0.00000
|
|
77 8D-2 0.00000 -0.00631 0.00000 0.00000 0.01642
|
|
78 9D 0 -0.06417 0.00000 0.21872 -0.08580 0.00000
|
|
79 9D+1 0.00000 -0.06707 0.00000 0.00000 0.15961
|
|
80 9D-1 0.10351 0.00000 -0.20074 0.16124 0.00000
|
|
81 9D+2 0.05799 0.00000 -0.05142 0.06790 0.00000
|
|
82 9D-2 0.00000 0.06656 0.00000 0.00000 -0.18694
|
|
83 10F 0 0.01135 0.00000 -0.00293 0.00850 0.00000
|
|
84 10F+1 0.00000 -0.00199 0.00000 0.00000 0.00916
|
|
85 10F-1 0.01237 0.00000 -0.01981 0.03623 0.00000
|
|
86 10F+2 0.01420 0.00000 -0.00506 0.03353 0.00000
|
|
87 10F-2 0.00000 0.00498 0.00000 0.00000 -0.02404
|
|
88 10F+3 0.00000 0.00398 0.00000 0.00000 -0.01401
|
|
89 10F-3 -0.00086 0.00000 -0.00678 -0.01504 0.00000
|
|
90 3 H 1S -0.00721 0.00000 -0.04646 0.04529 0.00000
|
|
91 2S 0.19362 0.00000 -0.39676 -0.29051 0.00000
|
|
92 3S -0.23309 0.00000 5.20532 -0.16385 0.00000
|
|
93 4S 0.17028 0.00000 0.35067 0.36498 0.00000
|
|
94 5PX 0.00000 -0.00299 0.00000 0.00000 0.00048
|
|
95 5PY 0.00501 0.00000 -0.05144 0.02767 0.00000
|
|
96 5PZ 0.00100 0.00000 -0.05131 0.01613 0.00000
|
|
97 6PX 0.00000 0.02332 0.00000 0.00000 0.03099
|
|
98 6PY 0.01239 0.00000 0.37490 -0.27634 0.00000
|
|
99 6PZ 0.02406 0.00000 0.34426 -0.21810 0.00000
|
|
100 7PX 0.00000 -0.75490 0.00000 0.00000 -1.25738
|
|
101 7PY -0.16485 0.00000 0.55103 0.91368 0.00000
|
|
102 7PZ -0.71433 0.00000 1.74701 0.83126 0.00000
|
|
103 8D 0 0.00812 0.00000 -0.01726 -0.00698 0.00000
|
|
104 8D+1 0.00000 0.00671 0.00000 0.00000 0.01302
|
|
105 8D-1 0.00776 0.00000 0.00329 -0.01807 0.00000
|
|
106 8D+2 -0.00543 0.00000 -0.00421 0.01063 0.00000
|
|
107 8D-2 0.00000 0.00631 0.00000 0.00000 0.01642
|
|
108 9D 0 -0.06417 0.00000 0.21872 0.08580 0.00000
|
|
109 9D+1 0.00000 -0.06707 0.00000 0.00000 -0.15961
|
|
110 9D-1 -0.10351 0.00000 0.20074 0.16124 0.00000
|
|
111 9D+2 0.05799 0.00000 -0.05142 -0.06790 0.00000
|
|
112 9D-2 0.00000 -0.06656 0.00000 0.00000 -0.18694
|
|
113 10F 0 0.01135 0.00000 -0.00293 -0.00850 0.00000
|
|
114 10F+1 0.00000 -0.00199 0.00000 0.00000 -0.00916
|
|
115 10F-1 -0.01237 0.00000 0.01981 0.03623 0.00000
|
|
116 10F+2 0.01420 0.00000 -0.00506 -0.03353 0.00000
|
|
117 10F-2 0.00000 -0.00498 0.00000 0.00000 -0.02404
|
|
118 10F+3 0.00000 0.00398 0.00000 0.00000 0.01401
|
|
119 10F-3 0.00086 0.00000 0.00678 -0.01504 0.00000
|
|
41 42 43 44 45
|
|
(B1)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.52423 1.62799 1.73614 1.73923 2.05700
|
|
1 1 S 1S 0.00000 -0.04016 0.00000 -0.03413 0.00000
|
|
2 2S 0.00000 0.06822 0.00000 0.02545 0.00000
|
|
3 3S 0.00000 -0.27136 0.00000 -0.29701 0.00000
|
|
4 4S 0.00000 0.51819 0.00000 -1.54048 0.00000
|
|
5 5S 0.00000 -2.40960 0.00000 3.06136 0.00000
|
|
6 6S 0.00000 -7.13390 0.00000 0.29030 0.00000
|
|
7 7PX 0.37833 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.18447 0.00000 0.26866
|
|
9 7PZ 0.00000 0.33672 0.00000 0.01324 0.00000
|
|
10 8PX 0.21585 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -0.01100 0.00000 0.17686
|
|
12 8PZ 0.00000 0.19768 0.00000 0.09805 0.00000
|
|
13 9PX -1.94960 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 -1.26117 0.00000 -2.14765
|
|
15 9PZ 0.00000 -2.17583 0.00000 -0.17105 0.00000
|
|
16 10PX 2.74542 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 9.22591 0.00000 10.29371
|
|
18 10PZ 0.00000 7.38425 0.00000 -1.61082 0.00000
|
|
19 11PX -0.43397 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.52601 0.00000 1.15278
|
|
21 11PZ 0.00000 1.06291 0.00000 -0.39845 0.00000
|
|
22 12D 0 0.00000 -2.09702 0.00000 1.27732 0.00000
|
|
23 12D+1 -0.91247 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -3.57991 0.00000 -4.99259
|
|
25 12D+2 0.00000 1.00689 0.00000 0.34106 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.06565 0.00000 -0.02779 0.00000
|
|
28 13D+1 0.06536 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -1.73420 0.00000 -1.45560
|
|
30 13D+2 0.00000 0.56071 0.00000 -0.02553 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.08965 0.00000 -0.10527 0.00000
|
|
33 14D+1 0.05247 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.26136 0.00000 -0.05305
|
|
35 14D+2 0.00000 -0.05968 0.00000 0.06495 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.50186 0.00000 -1.02125 0.00000
|
|
38 15F+1 0.53328 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.31707 0.00000 1.75627
|
|
40 15F+2 0.00000 -1.01114 0.00000 -0.85395 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 -0.79609 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.41778 0.00000 -1.03138
|
|
44 16F 0 0.00000 -0.05036 0.00000 0.08235 0.00000
|
|
45 16F+1 -0.02879 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.22810 0.00000 0.04025
|
|
47 16F+2 0.00000 -0.03349 0.00000 0.19142 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.04424 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.11119 0.00000 0.01392
|
|
51 17G 0 0.00000 0.07442 0.00000 -0.00853 0.00000
|
|
52 17G+1 -0.00950 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00890 0.00000 -0.02702
|
|
54 17G+2 0.00000 0.15989 0.00000 -0.06889 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.08879 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.19802 0.00000 0.04392
|
|
58 17G+4 0.00000 -0.03139 0.00000 0.00020 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 -0.01637 0.02975 0.00887 0.00768
|
|
61 2S 0.00000 0.02268 1.28028 1.25505 -0.53089
|
|
62 3S 0.00000 5.43364 -9.00973 -2.41216 -8.27983
|
|
63 4S 0.00000 0.90244 0.14150 0.28637 -1.01247
|
|
64 5PX 0.00170 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY 0.00000 0.03430 -0.06340 -0.03429 -0.00956
|
|
66 5PZ 0.00000 -0.03747 0.06935 0.02933 0.03046
|
|
67 6PX 0.01350 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY 0.00000 -0.24905 0.36367 0.09018 0.03971
|
|
69 6PZ 0.00000 0.29707 -0.37279 -0.14136 -0.19982
|
|
70 7PX -0.95988 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY 0.00000 -2.24233 2.35340 1.21555 2.79357
|
|
72 7PZ 0.00000 0.69420 -2.79554 0.21660 -2.63802
|
|
73 8D 0 0.00000 0.01388 0.00683 -0.00930 0.01496
|
|
74 8D+1 0.01371 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00000 0.00961 -0.02150 0.00212 -0.01057
|
|
76 8D+2 0.00000 0.00663 0.00389 -0.02427 -0.02485
|
|
77 8D-2 -0.01085 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00000 -0.08831 -0.18477 0.09593 -0.17101
|
|
79 9D+1 -0.15496 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 0.00000 -0.24788 0.51812 0.08646 0.29304
|
|
81 9D+2 0.00000 -0.16542 0.13004 0.26792 0.29740
|
|
82 9D-2 0.13716 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 -0.00491 0.00150 0.01078 0.00310
|
|
84 10F+1 -0.01060 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 0.01211 0.04445 0.00748 0.00524
|
|
86 10F+2 0.00000 0.00049 0.03963 0.02704 0.00898
|
|
87 10F-2 0.02194 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.01452 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.01042 -0.01447 -0.02815 -0.00575
|
|
90 3 H 1S 0.00000 -0.01637 -0.02975 0.00887 -0.00768
|
|
91 2S 0.00000 0.02268 -1.28028 1.25505 0.53089
|
|
92 3S 0.00000 5.43364 9.00973 -2.41216 8.27983
|
|
93 4S 0.00000 0.90244 -0.14150 0.28637 1.01247
|
|
94 5PX 0.00170 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 -0.03430 -0.06340 0.03429 -0.00956
|
|
96 5PZ 0.00000 -0.03747 -0.06935 0.02933 -0.03046
|
|
97 6PX 0.01350 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.24905 0.36367 -0.09018 0.03971
|
|
99 6PZ 0.00000 0.29707 0.37279 -0.14136 0.19982
|
|
100 7PX -0.95988 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 2.24233 2.35340 -1.21555 2.79357
|
|
102 7PZ 0.00000 0.69420 2.79554 0.21660 2.63802
|
|
103 8D 0 0.00000 0.01388 -0.00683 -0.00930 -0.01496
|
|
104 8D+1 0.01371 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 -0.00961 -0.02150 -0.00212 -0.01057
|
|
106 8D+2 0.00000 0.00663 -0.00389 -0.02427 0.02485
|
|
107 8D-2 0.01085 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 -0.08831 0.18477 0.09593 0.17101
|
|
109 9D+1 -0.15496 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.24788 0.51812 -0.08646 0.29304
|
|
111 9D+2 0.00000 -0.16542 -0.13004 0.26792 -0.29740
|
|
112 9D-2 -0.13716 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 -0.00491 -0.00150 0.01078 -0.00310
|
|
114 10F+1 -0.01060 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 -0.01211 0.04445 -0.00748 0.00524
|
|
116 10F+2 0.00000 0.00049 -0.03963 0.02704 -0.00898
|
|
117 10F-2 -0.02194 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.01452 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 -0.01042 -0.01447 0.02815 -0.00575
|
|
46 47 48 49 50
|
|
(A1)--V (A2)--V (B2)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 2.21145 2.21247 2.29932 2.37018 2.44191
|
|
1 1 S 1S -0.02099 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00479 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.20053 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -0.96491 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 1.73999 0.00000 0.00000 0.00000 0.00000
|
|
6 6S -0.63853 0.00000 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.01311 0.00000
|
|
8 7PY 0.00000 0.00000 0.02224 0.00000 0.00000
|
|
9 7PZ 0.02973 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.01053 0.00000
|
|
11 8PY 0.00000 0.00000 0.01144 0.00000 0.00000
|
|
12 8PZ 0.03425 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.04110 0.00000
|
|
14 9PY 0.00000 0.00000 -0.22168 0.00000 0.00000
|
|
15 9PZ -0.21259 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.13134 0.00000
|
|
17 10PY 0.00000 0.00000 0.61840 0.00000 0.00000
|
|
18 10PZ 0.04197 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.17391 0.00000
|
|
20 11PY 0.00000 0.00000 0.30927 0.00000 0.00000
|
|
21 11PZ 0.28481 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 -0.61753 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.46350 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.25876 0.00000 0.00000
|
|
25 12D+2 0.04908 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 -0.34938 0.00000 0.00000 0.16205
|
|
27 13D 0 -0.05478 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.07443 0.00000
|
|
29 13D-1 0.00000 0.00000 -0.04269 0.00000 0.00000
|
|
30 13D+2 -0.19261 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.06734 0.00000 0.00000 0.02611
|
|
32 14D 0 0.04558 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.04796 0.00000
|
|
34 14D-1 0.00000 0.00000 0.03814 0.00000 0.00000
|
|
35 14D+2 0.07954 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00012 0.00000 0.00000 -0.21435
|
|
37 15F 0 0.65270 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.52413 0.00000
|
|
39 15F-1 0.00000 0.00000 0.08630 0.00000 0.00000
|
|
40 15F+2 -0.17478 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.00702 0.00000 0.00000 0.28316
|
|
42 15F+3 0.00000 0.00000 0.00000 0.39369 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.29465 0.00000 0.00000
|
|
44 16F 0 0.00718 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.01095 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.15234 0.00000 0.00000
|
|
47 16F+2 0.05114 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.04522 0.00000 0.00000 -0.19413
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.09182 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.04614 0.00000 0.00000
|
|
51 17G 0 0.03114 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.13782 0.00000
|
|
53 17G-1 0.00000 0.00000 0.14291 0.00000 0.00000
|
|
54 17G+2 -0.03047 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 -0.07720 0.00000 0.00000 0.15173
|
|
56 17G+3 0.00000 0.00000 0.00000 0.09741 0.00000
|
|
57 17G-3 0.00000 0.00000 0.02915 0.00000 0.00000
|
|
58 17G+4 0.10846 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 -0.07369 0.00000 0.00000 -0.13953
|
|
60 2 H 1S 0.00458 0.00000 0.00944 0.00000 0.00000
|
|
61 2S 0.18712 0.00000 0.03198 0.00000 0.00000
|
|
62 3S -0.37496 0.00000 -0.51702 0.00000 0.00000
|
|
63 4S 0.15312 0.00000 0.03656 0.00000 0.00000
|
|
64 5PX 0.00000 0.02832 0.00000 -0.05738 -0.13613
|
|
65 5PY -0.01997 0.00000 -0.08451 0.00000 0.00000
|
|
66 5PZ -0.00809 0.00000 -0.06933 0.00000 0.00000
|
|
67 6PX 0.00000 -0.21066 0.00000 0.44993 1.06853
|
|
68 6PY 0.19506 0.00000 0.70380 0.00000 0.00000
|
|
69 6PZ 0.09598 0.00000 0.50386 0.00000 0.00000
|
|
70 7PX 0.00000 0.23691 0.00000 -0.47085 -0.73638
|
|
71 7PY -0.17153 0.00000 -0.56855 0.00000 0.00000
|
|
72 7PZ -0.57909 0.00000 -0.53474 0.00000 0.00000
|
|
73 8D 0 -0.02577 0.00000 0.03366 0.00000 0.00000
|
|
74 8D+1 0.00000 -0.06618 0.00000 -0.06805 -0.00453
|
|
75 8D-1 -0.04630 0.00000 0.04082 0.00000 0.00000
|
|
76 8D+2 0.08433 0.00000 -0.02672 0.00000 0.00000
|
|
77 8D-2 0.00000 -0.06604 0.00000 -0.06374 -0.02234
|
|
78 9D 0 0.15947 0.00000 -0.24985 0.00000 0.00000
|
|
79 9D+1 0.00000 0.51962 0.00000 0.56126 0.03747
|
|
80 9D-1 0.42329 0.00000 -0.33347 0.00000 0.00000
|
|
81 9D+2 -0.64839 0.00000 0.24440 0.00000 0.00000
|
|
82 9D-2 0.00000 0.54050 0.00000 0.51377 0.18621
|
|
83 10F 0 -0.00421 0.00000 -0.01174 0.00000 0.00000
|
|
84 10F+1 0.00000 -0.00110 0.00000 -0.01067 -0.01112
|
|
85 10F-1 0.02473 0.00000 0.01527 0.00000 0.00000
|
|
86 10F+2 0.01310 0.00000 -0.00967 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00083 0.00000 0.00527 0.02760
|
|
88 10F+3 0.00000 -0.01243 0.00000 0.01271 0.00729
|
|
89 10F-3 0.00547 0.00000 0.02087 0.00000 0.00000
|
|
90 3 H 1S 0.00458 0.00000 -0.00944 0.00000 0.00000
|
|
91 2S 0.18712 0.00000 -0.03198 0.00000 0.00000
|
|
92 3S -0.37496 0.00000 0.51702 0.00000 0.00000
|
|
93 4S 0.15312 0.00000 -0.03656 0.00000 0.00000
|
|
94 5PX 0.00000 -0.02832 0.00000 -0.05738 0.13613
|
|
95 5PY 0.01997 0.00000 -0.08451 0.00000 0.00000
|
|
96 5PZ -0.00809 0.00000 0.06933 0.00000 0.00000
|
|
97 6PX 0.00000 0.21066 0.00000 0.44993 -1.06853
|
|
98 6PY -0.19506 0.00000 0.70380 0.00000 0.00000
|
|
99 6PZ 0.09598 0.00000 -0.50386 0.00000 0.00000
|
|
100 7PX 0.00000 -0.23691 0.00000 -0.47085 0.73638
|
|
101 7PY 0.17153 0.00000 -0.56855 0.00000 0.00000
|
|
102 7PZ -0.57909 0.00000 0.53474 0.00000 0.00000
|
|
103 8D 0 -0.02577 0.00000 -0.03366 0.00000 0.00000
|
|
104 8D+1 0.00000 0.06618 0.00000 -0.06805 0.00453
|
|
105 8D-1 0.04630 0.00000 0.04082 0.00000 0.00000
|
|
106 8D+2 0.08433 0.00000 0.02672 0.00000 0.00000
|
|
107 8D-2 0.00000 -0.06604 0.00000 0.06374 -0.02234
|
|
108 9D 0 0.15947 0.00000 0.24985 0.00000 0.00000
|
|
109 9D+1 0.00000 -0.51962 0.00000 0.56126 -0.03747
|
|
110 9D-1 -0.42329 0.00000 -0.33347 0.00000 0.00000
|
|
111 9D+2 -0.64839 0.00000 -0.24440 0.00000 0.00000
|
|
112 9D-2 0.00000 0.54050 0.00000 -0.51377 0.18621
|
|
113 10F 0 -0.00421 0.00000 0.01174 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00110 0.00000 -0.01067 0.01112
|
|
115 10F-1 -0.02473 0.00000 0.01527 0.00000 0.00000
|
|
116 10F+2 0.01310 0.00000 0.00967 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00083 0.00000 -0.00527 0.02760
|
|
118 10F+3 0.00000 0.01243 0.00000 0.01271 -0.00729
|
|
119 10F-3 -0.00547 0.00000 0.02087 0.00000 0.00000
|
|
51 52 53 54 55
|
|
(B1)--V (A1)--V (A1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 2.47037 2.48717 2.54701 2.56812 2.76803
|
|
1 1 S 1S 0.00000 -0.10529 -0.04436 0.00000 0.00000
|
|
2 2S 0.00000 0.03655 0.00610 0.00000 0.00000
|
|
3 3S 0.00000 -1.01867 -0.43660 0.00000 0.00000
|
|
4 4S 0.00000 -5.72379 -2.20870 0.00000 0.00000
|
|
5 5S 0.00000 10.64549 3.53267 0.00000 0.00000
|
|
6 6S 0.00000 5.11442 2.30523 0.00000 0.00000
|
|
7 7PX -0.01071 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.04564 0.12095
|
|
9 7PZ 0.00000 -0.05419 -0.02235 0.00000 0.00000
|
|
10 8PX -0.04038 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 -0.04429 0.23782
|
|
12 8PZ 0.00000 0.10324 0.03453 0.00000 0.00000
|
|
13 9PX 0.09595 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 -0.25021 -1.15648
|
|
15 9PZ 0.00000 0.37668 0.25793 0.00000 0.00000
|
|
16 10PX 0.18828 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 2.90688 -1.27222
|
|
18 10PZ 0.00000 -6.81501 -2.88347 0.00000 0.00000
|
|
19 11PX 0.29241 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.86014 -0.32495
|
|
21 11PZ 0.00000 -0.77727 -0.64638 0.00000 0.00000
|
|
22 12D 0 0.00000 0.88424 0.78332 0.00000 0.00000
|
|
23 12D+1 -0.22470 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 -1.99975 -0.37070
|
|
25 12D+2 0.00000 -1.61115 -0.44691 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.28689 0.40442 0.00000 0.00000
|
|
28 13D+1 -0.08419 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 -0.40855 0.74428
|
|
30 13D+2 0.00000 -0.64999 0.00772 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.08160 -0.26594 0.00000 0.00000
|
|
33 14D+1 0.21940 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 -0.01698 -0.34906
|
|
35 14D+2 0.00000 0.02439 -0.14187 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.02556 0.21191 0.00000 0.00000
|
|
38 15F+1 -0.28187 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 1.07300 1.11382
|
|
40 15F+2 0.00000 0.76200 0.40798 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 -0.09928 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.26047 0.14671
|
|
44 16F 0 0.00000 0.12901 -0.10677 0.00000 0.00000
|
|
45 16F+1 0.09284 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 -0.01754 -0.38074
|
|
47 16F+2 0.00000 0.30332 0.03487 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 -0.12019 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 -0.15784 0.11313
|
|
51 17G 0 0.00000 -0.06403 0.13642 0.00000 0.00000
|
|
52 17G+1 -0.10307 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.07208 -0.12376
|
|
54 17G+2 0.00000 -0.00278 -0.07995 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.18852 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.09975 -0.09293
|
|
58 17G+4 0.00000 0.02102 -0.06598 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 0.01264 0.00985 0.00718 -0.01054
|
|
61 2S 0.00000 0.20113 -0.00480 -0.24272 -0.62494
|
|
62 3S 0.00000 -6.53161 -2.49075 -2.84975 1.41535
|
|
63 4S 0.00000 -0.84133 -0.34717 -0.60533 0.64359
|
|
64 5PX -0.12422 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY 0.00000 -0.02850 0.07787 -0.05502 -0.03859
|
|
66 5PZ 0.00000 -0.03321 0.08917 -0.06632 0.03876
|
|
67 6PX 1.00063 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY 0.00000 0.03204 -0.69047 0.37657 0.50415
|
|
69 6PZ 0.00000 0.44872 -0.68754 0.56935 -0.51970
|
|
70 7PX -0.86891 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY 0.00000 2.68189 1.55086 0.90948 -0.95973
|
|
72 7PZ 0.00000 -2.71109 -0.12841 -1.17480 1.79394
|
|
73 8D 0 0.00000 0.02200 -0.04313 -0.04653 -0.06954
|
|
74 8D+1 0.04421 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00000 -0.04305 -0.01616 -0.05997 0.04447
|
|
76 8D+2 0.00000 -0.02983 -0.00783 0.02636 0.02972
|
|
77 8D-2 0.01426 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00000 -0.24047 0.39361 0.42977 0.82231
|
|
79 9D+1 -0.38290 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 0.00000 0.64901 0.21498 0.63556 -0.61221
|
|
81 9D+2 0.00000 0.42211 0.14511 -0.16416 -0.28019
|
|
82 9D-2 -0.10114 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 0.01172 0.01717 -0.00575 -0.00080
|
|
84 10F+1 -0.00600 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 0.04872 -0.01180 0.01337 -0.05269
|
|
86 10F+2 0.00000 0.04844 0.01808 0.00455 -0.03487
|
|
87 10F-2 0.02492 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.01812 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 -0.02194 -0.01380 -0.00248 0.01537
|
|
90 3 H 1S 0.00000 0.01264 0.00985 -0.00718 0.01054
|
|
91 2S 0.00000 0.20113 -0.00480 0.24272 0.62494
|
|
92 3S 0.00000 -6.53161 -2.49075 2.84975 -1.41535
|
|
93 4S 0.00000 -0.84133 -0.34717 0.60533 -0.64359
|
|
94 5PX -0.12422 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.02850 -0.07787 -0.05502 -0.03859
|
|
96 5PZ 0.00000 -0.03321 0.08917 0.06632 -0.03876
|
|
97 6PX 1.00063 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 -0.03204 0.69047 0.37657 0.50415
|
|
99 6PZ 0.00000 0.44872 -0.68754 -0.56935 0.51970
|
|
100 7PX -0.86891 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 -2.68189 -1.55086 0.90948 -0.95973
|
|
102 7PZ 0.00000 -2.71109 -0.12841 1.17480 -1.79394
|
|
103 8D 0 0.00000 0.02200 -0.04313 0.04653 0.06954
|
|
104 8D+1 0.04421 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.04305 0.01616 -0.05997 0.04447
|
|
106 8D+2 0.00000 -0.02983 -0.00783 -0.02636 -0.02972
|
|
107 8D-2 -0.01426 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 -0.24047 0.39361 -0.42977 -0.82231
|
|
109 9D+1 -0.38290 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 -0.64901 -0.21498 0.63556 -0.61221
|
|
111 9D+2 0.00000 0.42211 0.14511 0.16416 0.28019
|
|
112 9D-2 0.10114 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.01172 0.01717 0.00575 0.00080
|
|
114 10F+1 -0.00600 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 -0.04872 0.01180 0.01337 -0.05269
|
|
116 10F+2 0.00000 0.04844 0.01808 -0.00455 0.03487
|
|
117 10F-2 -0.02492 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.01812 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.02194 0.01380 -0.00248 0.01537
|
|
56 57 58 59 60
|
|
(A1)--V (A2)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 2.84863 2.87789 2.91960 2.96343 2.98632
|
|
1 1 S 1S -0.07782 0.00000 0.00000 0.04825 0.00000
|
|
2 2S -0.01863 0.00000 0.00000 0.01241 0.00000
|
|
3 3S -0.81342 0.00000 0.00000 0.50172 0.00000
|
|
4 4S -3.69264 0.00000 0.00000 1.81561 0.00000
|
|
5 5S 4.39993 0.00000 0.00000 -1.13317 0.00000
|
|
6 6S 1.64307 0.00000 0.00000 -0.46152 0.00000
|
|
7 7PX 0.00000 0.00000 -0.03495 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.05127
|
|
9 7PZ -0.06657 0.00000 0.00000 0.06841 0.00000
|
|
10 8PX 0.00000 0.00000 0.02245 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.16647
|
|
12 8PZ -0.07648 0.00000 0.00000 0.14236 0.00000
|
|
13 9PX 0.00000 0.00000 -0.11898 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.67599
|
|
15 9PZ 0.78598 0.00000 0.00000 -0.96673 0.00000
|
|
16 10PX 0.00000 0.00000 1.63336 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.74714
|
|
18 10PZ -2.22393 0.00000 0.00000 2.04198 0.00000
|
|
19 11PX 0.00000 0.00000 0.13101 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.08999
|
|
21 11PZ -0.22510 0.00000 0.00000 0.18127 0.00000
|
|
22 12D 0 -0.36049 0.00000 0.00000 -1.31472 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.95537 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.27488
|
|
25 12D+2 -1.50599 0.00000 0.00000 -0.05308 0.00000
|
|
26 12D-2 0.00000 -0.98383 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.35866 0.00000 0.00000 -0.12661 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.49283 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -1.01932
|
|
30 13D+2 -0.33693 0.00000 0.00000 -0.37148 0.00000
|
|
31 13D-2 0.00000 -0.58846 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.05819 0.00000 0.00000 -0.38917 0.00000
|
|
33 14D+1 0.00000 0.00000 -0.15905 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.32137
|
|
35 14D+2 -0.25657 0.00000 0.00000 0.03390 0.00000
|
|
36 14D-2 0.00000 -0.11924 0.00000 0.00000 0.00000
|
|
37 15F 0 0.98921 0.00000 0.00000 0.71207 0.00000
|
|
38 15F+1 0.00000 0.00000 0.60190 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.68048
|
|
40 15F+2 1.23791 0.00000 0.00000 -0.20060 0.00000
|
|
41 15F-2 0.00000 1.25428 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 -0.74936 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.38246
|
|
44 16F 0 -0.16290 0.00000 0.00000 -0.05113 0.00000
|
|
45 16F+1 0.00000 0.00000 -0.08798 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.01281
|
|
47 16F+2 -0.19959 0.00000 0.00000 0.15618 0.00000
|
|
48 16F-2 0.00000 -0.21205 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.15812 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.21518
|
|
51 17G 0 0.00273 0.00000 0.00000 0.12746 0.00000
|
|
52 17G+1 0.00000 0.00000 0.09872 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 -0.23800
|
|
54 17G+2 -0.01541 0.00000 0.00000 -0.27096 0.00000
|
|
55 17G-2 0.00000 -0.09572 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.02508 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.01971
|
|
58 17G+4 -0.10418 0.00000 0.00000 -0.07480 0.00000
|
|
59 17G-4 0.00000 -0.02056 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.00282 0.00000 0.00000 0.02384 0.02138
|
|
61 2S -0.33839 0.00000 0.00000 0.09839 0.30124
|
|
62 3S -2.54641 0.00000 0.00000 0.78856 -1.96670
|
|
63 4S 0.04362 0.00000 0.00000 -0.16626 -0.34627
|
|
64 5PX 0.00000 0.01696 -0.01994 0.00000 0.00000
|
|
65 5PY -0.03684 0.00000 0.00000 0.04483 0.04765
|
|
66 5PZ 0.05935 0.00000 0.00000 -0.02390 0.02502
|
|
67 6PX 0.00000 -0.15027 0.16261 0.00000 0.00000
|
|
68 6PY 0.45302 0.00000 0.00000 -0.41653 -0.42200
|
|
69 6PZ -0.55985 0.00000 0.00000 0.25221 -0.14326
|
|
70 7PX 0.00000 1.34883 -1.32309 0.00000 0.00000
|
|
71 7PY -0.26707 0.00000 0.00000 -0.39270 2.02121
|
|
72 7PZ -0.93385 0.00000 0.00000 -0.95083 -0.19128
|
|
73 8D 0 0.05712 0.00000 0.00000 0.07777 -0.05715
|
|
74 8D+1 0.00000 -0.08223 0.06981 0.00000 0.00000
|
|
75 8D-1 0.03858 0.00000 0.00000 -0.04637 -0.01033
|
|
76 8D+2 0.05234 0.00000 0.00000 0.03182 -0.07548
|
|
77 8D-2 0.00000 0.07408 -0.08962 0.00000 0.00000
|
|
78 9D 0 -0.62299 0.00000 0.00000 -0.75220 0.67071
|
|
79 9D+1 0.00000 0.88295 -0.74443 0.00000 0.00000
|
|
80 9D-1 -0.24762 0.00000 0.00000 0.49056 0.31724
|
|
81 9D+2 -0.47416 0.00000 0.00000 -0.24671 0.95601
|
|
82 9D-2 0.00000 -0.82288 0.92043 0.00000 0.00000
|
|
83 10F 0 0.01097 0.00000 0.00000 0.01693 0.04176
|
|
84 10F+1 0.00000 0.00062 -0.00602 0.00000 0.00000
|
|
85 10F-1 0.00590 0.00000 0.00000 -0.01052 0.01832
|
|
86 10F+2 0.01370 0.00000 0.00000 0.03087 0.04992
|
|
87 10F-2 0.00000 -0.00741 -0.00544 0.00000 0.00000
|
|
88 10F+3 0.00000 -0.00707 0.00003 0.00000 0.00000
|
|
89 10F-3 0.01816 0.00000 0.00000 0.01334 0.00581
|
|
90 3 H 1S -0.00282 0.00000 0.00000 0.02384 -0.02138
|
|
91 2S -0.33839 0.00000 0.00000 0.09839 -0.30124
|
|
92 3S -2.54641 0.00000 0.00000 0.78856 1.96670
|
|
93 4S 0.04362 0.00000 0.00000 -0.16626 0.34627
|
|
94 5PX 0.00000 -0.01696 -0.01994 0.00000 0.00000
|
|
95 5PY 0.03684 0.00000 0.00000 -0.04483 0.04765
|
|
96 5PZ 0.05935 0.00000 0.00000 -0.02390 -0.02502
|
|
97 6PX 0.00000 0.15027 0.16261 0.00000 0.00000
|
|
98 6PY -0.45302 0.00000 0.00000 0.41653 -0.42200
|
|
99 6PZ -0.55985 0.00000 0.00000 0.25221 0.14326
|
|
100 7PX 0.00000 -1.34883 -1.32309 0.00000 0.00000
|
|
101 7PY 0.26707 0.00000 0.00000 0.39270 2.02121
|
|
102 7PZ -0.93385 0.00000 0.00000 -0.95083 0.19128
|
|
103 8D 0 0.05712 0.00000 0.00000 0.07777 0.05715
|
|
104 8D+1 0.00000 0.08223 0.06981 0.00000 0.00000
|
|
105 8D-1 -0.03858 0.00000 0.00000 0.04637 -0.01033
|
|
106 8D+2 0.05234 0.00000 0.00000 0.03182 0.07548
|
|
107 8D-2 0.00000 0.07408 0.08962 0.00000 0.00000
|
|
108 9D 0 -0.62299 0.00000 0.00000 -0.75220 -0.67071
|
|
109 9D+1 0.00000 -0.88295 -0.74443 0.00000 0.00000
|
|
110 9D-1 0.24762 0.00000 0.00000 -0.49056 0.31724
|
|
111 9D+2 -0.47416 0.00000 0.00000 -0.24671 -0.95601
|
|
112 9D-2 0.00000 -0.82288 -0.92043 0.00000 0.00000
|
|
113 10F 0 0.01097 0.00000 0.00000 0.01693 -0.04176
|
|
114 10F+1 0.00000 -0.00062 -0.00602 0.00000 0.00000
|
|
115 10F-1 -0.00590 0.00000 0.00000 0.01052 0.01832
|
|
116 10F+2 0.01370 0.00000 0.00000 0.03087 -0.04992
|
|
117 10F-2 0.00000 -0.00741 0.00544 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00707 0.00003 0.00000 0.00000
|
|
119 10F-3 -0.01816 0.00000 0.00000 -0.01334 0.00581
|
|
61 62 63 64 65
|
|
(A1)--V (A1)--V (A2)--V (B1)--V (B1)--V
|
|
Eigenvalues -- 3.33991 3.36945 3.39801 3.40269 3.42140
|
|
1 1 S 1S -0.02042 -0.01068 0.00000 0.00000 0.00000
|
|
2 2S -0.01958 -0.01485 0.00000 0.00000 0.00000
|
|
3 3S -0.27969 -0.15627 0.00000 0.00000 0.00000
|
|
4 4S -3.89886 -2.45468 0.00000 0.00000 0.00000
|
|
5 5S 9.35574 6.09224 0.00000 0.00000 0.00000
|
|
6 6S 5.47917 3.16564 0.00000 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00699 0.00746
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.14881 0.12015 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00822 0.00596
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.17870 0.12757 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.05716 -0.03520
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ -0.53455 -0.54940 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.15475 0.01823
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ -6.55215 -3.70078 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.02566 -0.00047
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ -0.99566 -0.49001 0.00000 0.00000 0.00000
|
|
22 12D 0 1.03208 -0.31562 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.56348 -0.39308
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 -1.14383 -1.15805 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.67559 0.00000 0.00000
|
|
27 13D 0 0.19687 1.29690 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 1.02687 1.04825
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -2.10359 -0.77165 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 1.45839 0.00000 0.00000
|
|
32 14D 0 0.30169 -0.90355 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 -0.93205 -0.94532
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.92591 -0.00468 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 -1.32103 0.00000 0.00000
|
|
37 15F 0 0.47690 0.31955 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 -0.23011 0.21411
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 1.34214 1.04270 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 -0.13164 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.06167 0.36898
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 -0.31691 0.31578 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.66644 -0.47778
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 -0.25175 -0.31130 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.37791 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.11567 -0.74699
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.01596 -0.43981 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.54536 0.19917
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 -0.30587 0.17352 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 -0.05423 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.14344 0.18998
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 -0.11078 0.38653 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.40641 0.00000 0.00000
|
|
60 2 H 1S -0.00122 -0.00082 0.00000 0.00000 0.00000
|
|
61 2S 0.04221 -0.03436 0.00000 0.00000 0.00000
|
|
62 3S -6.91905 -4.24330 0.00000 0.00000 0.00000
|
|
63 4S -0.64660 -0.36759 0.00000 0.00000 0.00000
|
|
64 5PX 0.00000 0.00000 -0.00249 0.00131 0.00205
|
|
65 5PY -0.05962 -0.03456 0.00000 0.00000 0.00000
|
|
66 5PZ 0.06080 0.04652 0.00000 0.00000 0.00000
|
|
67 6PX 0.00000 0.00000 -0.00646 0.01173 0.00645
|
|
68 6PY 0.56302 0.35422 0.00000 0.00000 0.00000
|
|
69 6PZ -0.60338 -0.42719 0.00000 0.00000 0.00000
|
|
70 7PX 0.00000 0.00000 0.09081 -0.13546 -0.00708
|
|
71 7PY 2.45150 1.26896 0.00000 0.00000 0.00000
|
|
72 7PZ -2.17703 -1.66712 0.00000 0.00000 0.00000
|
|
73 8D 0 -0.00863 0.01770 0.00000 0.00000 0.00000
|
|
74 8D+1 0.00000 0.00000 -0.01578 -0.00647 0.02284
|
|
75 8D-1 -0.03451 -0.03191 0.00000 0.00000 0.00000
|
|
76 8D+2 -0.03514 -0.00409 0.00000 0.00000 0.00000
|
|
77 8D-2 0.00000 0.00000 0.01045 -0.02429 0.00789
|
|
78 9D 0 -0.18305 -0.27323 0.00000 0.00000 0.00000
|
|
79 9D+1 0.00000 0.00000 0.06988 0.07209 -0.06170
|
|
80 9D-1 0.92732 0.66675 0.00000 0.00000 0.00000
|
|
81 9D+2 0.53397 0.25944 0.00000 0.00000 0.00000
|
|
82 9D-2 0.00000 0.00000 0.01396 0.14394 -0.07335
|
|
83 10F 0 -0.00847 0.01388 0.00000 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 -0.01806 -0.01333 0.05316
|
|
85 10F-1 0.06801 0.02026 0.00000 0.00000 0.00000
|
|
86 10F+2 0.03031 0.01003 0.00000 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.02527 -0.00404 -0.02980
|
|
88 10F+3 0.00000 0.00000 0.02918 -0.04965 0.02762
|
|
89 10F-3 0.01626 -0.03704 0.00000 0.00000 0.00000
|
|
90 3 H 1S -0.00122 -0.00082 0.00000 0.00000 0.00000
|
|
91 2S 0.04221 -0.03436 0.00000 0.00000 0.00000
|
|
92 3S -6.91905 -4.24330 0.00000 0.00000 0.00000
|
|
93 4S -0.64660 -0.36759 0.00000 0.00000 0.00000
|
|
94 5PX 0.00000 0.00000 0.00249 0.00131 0.00205
|
|
95 5PY 0.05962 0.03456 0.00000 0.00000 0.00000
|
|
96 5PZ 0.06080 0.04652 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00646 0.01173 0.00645
|
|
98 6PY -0.56302 -0.35422 0.00000 0.00000 0.00000
|
|
99 6PZ -0.60338 -0.42719 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 -0.09081 -0.13546 -0.00708
|
|
101 7PY -2.45150 -1.26896 0.00000 0.00000 0.00000
|
|
102 7PZ -2.17703 -1.66712 0.00000 0.00000 0.00000
|
|
103 8D 0 -0.00863 0.01770 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.01578 -0.00647 0.02284
|
|
105 8D-1 0.03451 0.03191 0.00000 0.00000 0.00000
|
|
106 8D+2 -0.03514 -0.00409 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.01045 0.02429 -0.00789
|
|
108 9D 0 -0.18305 -0.27323 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 -0.06988 0.07209 -0.06170
|
|
110 9D-1 -0.92732 -0.66675 0.00000 0.00000 0.00000
|
|
111 9D+2 0.53397 0.25944 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.01396 -0.14394 0.07335
|
|
113 10F 0 -0.00847 0.01388 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.01806 -0.01333 0.05316
|
|
115 10F-1 -0.06801 -0.02026 0.00000 0.00000 0.00000
|
|
116 10F+2 0.03031 0.01003 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.02527 0.00404 0.02980
|
|
118 10F+3 0.00000 0.00000 -0.02918 -0.04965 0.02762
|
|
119 10F-3 -0.01626 0.03704 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
(B2)--V (A1)--V (A2)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 3.44404 3.46508 3.48012 3.50908 3.53350
|
|
1 1 S 1S 0.00000 -0.00326 0.00000 0.00000 0.00336
|
|
2 2S 0.00000 -0.02033 0.00000 0.00000 0.01464
|
|
3 3S 0.00000 -0.06529 0.00000 0.00000 0.05835
|
|
4 4S 0.00000 -1.27571 0.00000 0.00000 1.07835
|
|
5 5S 0.00000 3.14051 0.00000 0.00000 -2.63814
|
|
6 6S 0.00000 2.24426 0.00000 0.00000 -2.69982
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.15857 0.00000 0.00000 0.09765 0.00000
|
|
9 7PZ 0.00000 0.06394 0.00000 0.00000 -0.03730
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.24496 0.00000 0.00000 0.05772 0.00000
|
|
12 8PZ 0.00000 0.03408 0.00000 0.00000 -0.04250
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY -0.49880 0.00000 0.00000 -0.33700 0.00000
|
|
15 9PZ 0.00000 -0.25860 0.00000 0.00000 0.03436
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY -8.82460 0.00000 0.00000 -3.95110 0.00000
|
|
18 10PZ 0.00000 -2.15329 0.00000 0.00000 2.74777
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY -1.07379 0.00000 0.00000 -0.60328 0.00000
|
|
21 11PZ 0.00000 -0.43693 0.00000 0.00000 0.71233
|
|
22 12D 0 0.00000 0.27579 0.00000 0.00000 -1.12904
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 3.68853 0.00000 0.00000 2.15673 0.00000
|
|
25 12D+2 0.00000 -1.18066 0.00000 0.00000 0.57776
|
|
26 12D-2 0.00000 0.00000 -0.10137 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.35361 0.00000 0.00000 0.22669
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 3.24008 0.00000 0.00000 0.65167 0.00000
|
|
30 13D+2 0.00000 0.35509 0.00000 0.00000 -0.40485
|
|
31 13D-2 0.00000 0.00000 -0.49184 0.00000 0.00000
|
|
32 14D 0 0.00000 0.44918 0.00000 0.00000 -0.43386
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.66893 0.00000 0.00000 0.56688 0.00000
|
|
35 14D+2 0.00000 -0.72943 0.00000 0.00000 0.60467
|
|
36 14D-2 0.00000 0.00000 0.39251 0.00000 0.00000
|
|
37 15F 0 0.00000 0.51211 0.00000 0.00000 0.49943
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 -1.51347 0.00000 0.00000 -0.98739 0.00000
|
|
40 15F+2 0.00000 0.67301 0.00000 0.00000 -0.52143
|
|
41 15F-2 0.00000 0.00000 0.35828 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.90169 0.00000 0.00000 0.18231 0.00000
|
|
44 16F 0 0.00000 -0.39980 0.00000 0.00000 -0.61457
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.31216 0.00000 0.00000 0.34480 0.00000
|
|
47 16F+2 0.00000 0.02668 0.00000 0.00000 0.35863
|
|
48 16F-2 0.00000 0.00000 -0.29237 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.52001 0.00000 0.00000 0.40259 0.00000
|
|
51 17G 0 0.00000 0.00214 0.00000 0.00000 0.27866
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00902 0.00000 0.00000 0.48338 0.00000
|
|
54 17G+2 0.00000 -0.34245 0.00000 0.00000 0.47638
|
|
55 17G-2 0.00000 0.00000 0.48532 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.06996 0.00000 0.00000 -0.59972 0.00000
|
|
58 17G+4 0.00000 0.69573 0.00000 0.00000 0.42790
|
|
59 17G-4 0.00000 0.00000 0.84187 0.00000 0.00000
|
|
60 2 H 1S 0.01022 0.00407 0.00000 0.00559 -0.01216
|
|
61 2S -0.20809 -0.16256 0.00000 0.14960 -0.01442
|
|
62 3S 9.00072 -2.50596 0.00000 4.02854 2.61124
|
|
63 4S 0.50069 -0.28601 0.00000 0.29743 0.39070
|
|
64 5PX 0.00000 0.00000 -0.00387 0.00000 0.00000
|
|
65 5PY 0.07364 -0.02272 0.00000 0.06072 0.02010
|
|
66 5PZ -0.05912 0.03357 0.00000 -0.03095 -0.00823
|
|
67 6PX 0.00000 0.00000 0.04567 0.00000 0.00000
|
|
68 6PY -0.70412 0.23280 0.00000 -0.52692 -0.18889
|
|
69 6PZ 0.57275 -0.33146 0.00000 0.32979 0.15614
|
|
70 7PX 0.00000 0.00000 0.19786 0.00000 0.00000
|
|
71 7PY -2.95966 0.61019 0.00000 -1.22958 -1.21109
|
|
72 7PZ 2.95600 -0.89631 0.00000 1.19963 0.35319
|
|
73 8D 0 -0.01601 0.01052 0.00000 -0.04388 0.01188
|
|
74 8D+1 0.00000 0.00000 -0.02574 0.00000 0.00000
|
|
75 8D-1 0.05215 -0.02104 0.00000 0.03681 0.03533
|
|
76 8D+2 0.00838 -0.03047 0.00000 0.02423 -0.00478
|
|
77 8D-2 0.00000 0.00000 -0.02869 0.00000 0.00000
|
|
78 9D 0 0.28235 -0.24581 0.00000 0.30940 -0.17565
|
|
79 9D+1 0.00000 0.00000 0.32557 0.00000 0.00000
|
|
80 9D-1 -1.14067 0.35410 0.00000 -0.59013 -0.41271
|
|
81 9D+2 -0.47546 0.28333 0.00000 -0.36695 -0.16783
|
|
82 9D-2 0.00000 0.00000 0.17488 0.00000 0.00000
|
|
83 10F 0 -0.00840 -0.00040 0.00000 -0.05347 0.02572
|
|
84 10F+1 0.00000 0.00000 -0.03256 0.00000 0.00000
|
|
85 10F-1 -0.01945 0.01968 0.00000 0.03417 0.04338
|
|
86 10F+2 -0.05916 -0.02813 0.00000 0.00494 -0.01261
|
|
87 10F-2 0.00000 0.00000 -0.04074 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 -0.01180 0.00000 0.00000
|
|
89 10F-3 0.04559 0.02409 0.00000 -0.00256 0.03251
|
|
90 3 H 1S -0.01022 0.00407 0.00000 -0.00559 -0.01216
|
|
91 2S 0.20809 -0.16256 0.00000 -0.14960 -0.01442
|
|
92 3S -9.00072 -2.50596 0.00000 -4.02854 2.61124
|
|
93 4S -0.50069 -0.28601 0.00000 -0.29743 0.39070
|
|
94 5PX 0.00000 0.00000 0.00387 0.00000 0.00000
|
|
95 5PY 0.07364 0.02272 0.00000 0.06072 -0.02010
|
|
96 5PZ 0.05912 0.03357 0.00000 0.03095 -0.00823
|
|
97 6PX 0.00000 0.00000 -0.04567 0.00000 0.00000
|
|
98 6PY -0.70412 -0.23280 0.00000 -0.52692 0.18889
|
|
99 6PZ -0.57275 -0.33146 0.00000 -0.32979 0.15614
|
|
100 7PX 0.00000 0.00000 -0.19786 0.00000 0.00000
|
|
101 7PY -2.95966 -0.61019 0.00000 -1.22958 1.21109
|
|
102 7PZ -2.95600 -0.89631 0.00000 -1.19963 0.35319
|
|
103 8D 0 0.01601 0.01052 0.00000 0.04388 0.01188
|
|
104 8D+1 0.00000 0.00000 0.02574 0.00000 0.00000
|
|
105 8D-1 0.05215 0.02104 0.00000 0.03681 -0.03533
|
|
106 8D+2 -0.00838 -0.03047 0.00000 -0.02423 -0.00478
|
|
107 8D-2 0.00000 0.00000 -0.02869 0.00000 0.00000
|
|
108 9D 0 -0.28235 -0.24581 0.00000 -0.30940 -0.17565
|
|
109 9D+1 0.00000 0.00000 -0.32557 0.00000 0.00000
|
|
110 9D-1 -1.14067 -0.35410 0.00000 -0.59013 0.41271
|
|
111 9D+2 0.47546 0.28333 0.00000 0.36695 -0.16783
|
|
112 9D-2 0.00000 0.00000 0.17488 0.00000 0.00000
|
|
113 10F 0 0.00840 -0.00040 0.00000 0.05347 0.02572
|
|
114 10F+1 0.00000 0.00000 0.03256 0.00000 0.00000
|
|
115 10F-1 -0.01945 -0.01968 0.00000 0.03417 -0.04338
|
|
116 10F+2 0.05916 -0.02813 0.00000 -0.00494 -0.01261
|
|
117 10F-2 0.00000 0.00000 -0.04074 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.01180 0.00000 0.00000
|
|
119 10F-3 0.04559 -0.02409 0.00000 -0.00256 -0.03251
|
|
71 72 73 74 75
|
|
(B1)--V (B2)--V (B1)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 3.58674 3.58855 3.62249 3.64068 3.71323
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00000 0.01093
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.01131
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.10836
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.21012
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.53265
|
|
6 6S 0.00000 0.00000 0.00000 0.00000 -0.79208
|
|
7 7PX -0.00040 0.00000 0.00329 0.00000 0.00000
|
|
8 7PY 0.00000 0.00291 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.05397
|
|
10 8PX 0.00421 0.00000 -0.01334 0.00000 0.00000
|
|
11 8PY 0.00000 -0.00419 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 -0.01660
|
|
13 9PX 0.08376 0.00000 -0.05381 0.00000 0.00000
|
|
14 9PY 0.00000 -0.04089 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.45395
|
|
16 10PX -0.45781 0.00000 0.21460 0.00000 0.00000
|
|
17 10PY 0.00000 0.33689 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.59674
|
|
19 11PX -0.10790 0.00000 0.10108 0.00000 0.00000
|
|
20 11PY 0.00000 0.32339 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.34084
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.77172
|
|
23 12D+1 0.43863 0.00000 -0.38573 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.51049 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.08818
|
|
26 12D-2 0.00000 0.00000 0.00000 -0.56551 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.12021
|
|
28 13D+1 0.15707 0.00000 0.54154 0.00000 0.00000
|
|
29 13D-1 0.00000 0.56694 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.19934
|
|
31 13D-2 0.00000 0.00000 0.00000 0.27151 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.03660
|
|
33 14D+1 -0.06915 0.00000 -0.45299 0.00000 0.00000
|
|
34 14D-1 0.00000 -0.48317 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.29921
|
|
36 14D-2 0.00000 0.00000 0.00000 -0.26774 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.91995
|
|
38 15F+1 -0.87162 0.00000 -0.02669 0.00000 0.00000
|
|
39 15F-1 0.00000 -0.29353 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 -0.25357
|
|
41 15F-2 0.00000 0.00000 0.00000 1.02176 0.00000
|
|
42 15F+3 0.24984 0.00000 -0.78072 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.73663 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.76390
|
|
45 16F+1 0.90490 0.00000 -0.09278 0.00000 0.00000
|
|
46 16F-1 0.00000 0.39651 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.36060
|
|
48 16F-2 0.00000 0.00000 0.00000 -1.00270 0.00000
|
|
49 16F+3 -0.27415 0.00000 0.87974 0.00000 0.00000
|
|
50 16F-3 0.00000 0.91826 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 -0.70112
|
|
52 17G+1 0.68946 0.00000 0.47210 0.00000 0.00000
|
|
53 17G-1 0.00000 0.16262 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.18540
|
|
55 17G-2 0.00000 0.00000 0.00000 -0.69154 0.00000
|
|
56 17G+3 -0.27239 0.00000 0.58672 0.00000 0.00000
|
|
57 17G-3 0.00000 0.57041 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 -0.38553
|
|
59 17G-4 0.00000 0.00000 0.00000 0.24497 0.00000
|
|
60 2 H 1S 0.00000 0.01300 0.00000 0.00000 0.00401
|
|
61 2S 0.00000 -0.06126 0.00000 0.00000 0.02736
|
|
62 3S 0.00000 -0.33460 0.00000 0.00000 0.21813
|
|
63 4S 0.00000 -0.19303 0.00000 0.00000 0.09804
|
|
64 5PX -0.01233 0.00000 0.01887 -0.03123 0.00000
|
|
65 5PY 0.00000 0.02086 0.00000 0.00000 -0.00590
|
|
66 5PZ 0.00000 0.01427 0.00000 0.00000 0.00637
|
|
67 6PX 0.07015 0.00000 -0.06892 0.18221 0.00000
|
|
68 6PY 0.00000 -0.09699 0.00000 0.00000 0.00450
|
|
69 6PZ 0.00000 -0.07479 0.00000 0.00000 -0.04755
|
|
70 7PX 0.43141 0.00000 -0.26297 0.43920 0.00000
|
|
71 7PY 0.00000 -0.01528 0.00000 0.00000 -0.24011
|
|
72 7PZ 0.00000 -0.17441 0.00000 0.00000 -0.44636
|
|
73 8D 0 0.00000 -0.01808 0.00000 0.00000 -0.01973
|
|
74 8D+1 0.02316 0.00000 0.00531 0.02874 0.00000
|
|
75 8D-1 0.00000 -0.00250 0.00000 0.00000 -0.03967
|
|
76 8D+2 0.00000 -0.02903 0.00000 0.00000 0.01262
|
|
77 8D-2 0.01010 0.00000 0.03408 -0.01254 0.00000
|
|
78 9D 0 0.00000 -0.02978 0.00000 0.00000 0.07436
|
|
79 9D+1 -0.13611 0.00000 -0.20789 -0.02449 0.00000
|
|
80 9D-1 0.00000 -0.05231 0.00000 0.00000 0.43578
|
|
81 9D+2 0.00000 0.23774 0.00000 0.00000 -0.22762
|
|
82 9D-2 -0.33470 0.00000 -0.23166 -0.09611 0.00000
|
|
83 10F 0 0.00000 -0.06275 0.00000 0.00000 -0.02615
|
|
84 10F+1 0.00046 0.00000 -0.02362 0.04476 0.00000
|
|
85 10F-1 0.00000 0.02477 0.00000 0.00000 0.00790
|
|
86 10F+2 0.00000 -0.02488 0.00000 0.00000 -0.01978
|
|
87 10F-2 -0.05905 0.00000 0.02931 -0.06729 0.00000
|
|
88 10F+3 -0.01045 0.00000 0.04377 -0.04429 0.00000
|
|
89 10F-3 0.00000 0.02551 0.00000 0.00000 0.00297
|
|
90 3 H 1S 0.00000 -0.01300 0.00000 0.00000 0.00401
|
|
91 2S 0.00000 0.06126 0.00000 0.00000 0.02736
|
|
92 3S 0.00000 0.33460 0.00000 0.00000 0.21813
|
|
93 4S 0.00000 0.19303 0.00000 0.00000 0.09804
|
|
94 5PX -0.01233 0.00000 0.01887 0.03123 0.00000
|
|
95 5PY 0.00000 0.02086 0.00000 0.00000 0.00590
|
|
96 5PZ 0.00000 -0.01427 0.00000 0.00000 0.00637
|
|
97 6PX 0.07015 0.00000 -0.06892 -0.18221 0.00000
|
|
98 6PY 0.00000 -0.09699 0.00000 0.00000 -0.00450
|
|
99 6PZ 0.00000 0.07479 0.00000 0.00000 -0.04755
|
|
100 7PX 0.43141 0.00000 -0.26297 -0.43920 0.00000
|
|
101 7PY 0.00000 -0.01528 0.00000 0.00000 0.24011
|
|
102 7PZ 0.00000 0.17441 0.00000 0.00000 -0.44636
|
|
103 8D 0 0.00000 0.01808 0.00000 0.00000 -0.01973
|
|
104 8D+1 0.02316 0.00000 0.00531 -0.02874 0.00000
|
|
105 8D-1 0.00000 -0.00250 0.00000 0.00000 0.03967
|
|
106 8D+2 0.00000 0.02903 0.00000 0.00000 0.01262
|
|
107 8D-2 -0.01010 0.00000 -0.03408 -0.01254 0.00000
|
|
108 9D 0 0.00000 0.02978 0.00000 0.00000 0.07436
|
|
109 9D+1 -0.13611 0.00000 -0.20789 0.02449 0.00000
|
|
110 9D-1 0.00000 -0.05231 0.00000 0.00000 -0.43578
|
|
111 9D+2 0.00000 -0.23774 0.00000 0.00000 -0.22762
|
|
112 9D-2 0.33470 0.00000 0.23166 -0.09611 0.00000
|
|
113 10F 0 0.00000 0.06275 0.00000 0.00000 -0.02615
|
|
114 10F+1 0.00046 0.00000 -0.02362 -0.04476 0.00000
|
|
115 10F-1 0.00000 0.02477 0.00000 0.00000 -0.00790
|
|
116 10F+2 0.00000 0.02488 0.00000 0.00000 -0.01978
|
|
117 10F-2 0.05905 0.00000 -0.02931 -0.06729 0.00000
|
|
118 10F+3 -0.01045 0.00000 0.04377 0.04429 0.00000
|
|
119 10F-3 0.00000 0.02551 0.00000 0.00000 -0.00297
|
|
76 77 78 79 80
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 4.03593 4.07709 4.22345 4.31674 4.37242
|
|
1 1 S 1S 0.00806 0.00000 0.03309 0.00000 0.00000
|
|
2 2S -0.04264 0.00000 -0.02269 0.00000 0.00000
|
|
3 3S 0.02444 0.00000 0.38200 0.00000 0.00000
|
|
4 4S -2.21156 0.00000 2.33475 0.00000 0.00000
|
|
5 5S 7.22410 0.00000 -2.80244 0.00000 0.00000
|
|
6 6S 2.46470 0.00000 -1.97369 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.01860 0.00000
|
|
8 7PY 0.00000 0.18241 0.00000 0.00000 -0.04468
|
|
9 7PZ 0.16370 0.00000 0.03563 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.23046 0.00000
|
|
11 8PY 0.00000 -0.09240 0.00000 0.00000 0.17334
|
|
12 8PZ -0.07324 0.00000 0.12815 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 -0.51655 0.00000
|
|
14 9PY 0.00000 -1.16207 0.00000 0.00000 -0.73066
|
|
15 9PZ -0.71827 0.00000 -0.96685 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 1.88801 0.00000
|
|
17 10PY 0.00000 -2.96578 0.00000 0.00000 7.77621
|
|
18 10PZ -4.78405 0.00000 3.86081 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 -0.12278 0.00000
|
|
20 11PY 0.00000 0.02202 0.00000 0.00000 0.23548
|
|
21 11PZ -0.38364 0.00000 0.27842 0.00000 0.00000
|
|
22 12D 0 1.01915 0.00000 -0.95227 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 -0.45278 0.00000
|
|
24 12D-1 0.00000 0.37076 0.00000 0.00000 -2.56017
|
|
25 12D+2 -0.31033 0.00000 0.38726 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 1.29926 0.00000 -1.99176 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -1.56406 0.00000
|
|
29 13D-1 0.00000 1.30040 0.00000 0.00000 -3.19308
|
|
30 13D+2 -0.45738 0.00000 -0.19422 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.39553 0.00000 1.02261 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.76375 0.00000
|
|
34 14D-1 0.00000 0.41161 0.00000 0.00000 1.06394
|
|
35 14D+2 -0.31172 0.00000 0.04182 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.80825 0.00000 0.53866 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.44400 0.00000
|
|
39 15F-1 0.00000 0.76158 0.00000 0.00000 0.52798
|
|
40 15F+2 -0.34161 0.00000 -0.65415 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.69126 0.00000
|
|
43 15F-3 0.00000 -0.11425 0.00000 0.00000 -0.98368
|
|
44 16F 0 0.32624 0.00000 0.29609 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.27697 0.00000
|
|
46 16F-1 0.00000 -0.91895 0.00000 0.00000 0.19619
|
|
47 16F+2 0.98050 0.00000 0.11003 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 -0.36111 0.00000
|
|
50 16F-3 0.00000 0.46063 0.00000 0.00000 -0.35302
|
|
51 17G 0 0.42122 0.00000 0.12171 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.08681 0.00000
|
|
53 17G-1 0.00000 -0.48975 0.00000 0.00000 0.84585
|
|
54 17G+2 -0.03866 0.00000 1.01462 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 1.26301 0.00000
|
|
57 17G-3 0.00000 0.27623 0.00000 0.00000 1.08656
|
|
58 17G+4 -0.27476 0.00000 0.09377 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.09367 0.06155 -0.00262 0.00000 -0.05685
|
|
61 2S 0.66104 -0.91447 0.80986 0.00000 -0.73783
|
|
62 3S -4.84979 3.68191 1.84125 0.00000 -5.79121
|
|
63 4S -0.16925 0.01946 0.13947 0.00000 0.06270
|
|
64 5PX 0.00000 0.00000 0.00000 0.06969 0.00000
|
|
65 5PY -0.09910 0.03119 0.07625 0.00000 -0.07895
|
|
66 5PZ 0.05549 -0.07871 -0.02815 0.00000 0.15867
|
|
67 6PX 0.00000 0.00000 0.00000 -0.76691 0.00000
|
|
68 6PY 0.90532 -0.25834 -0.84192 0.00000 0.61528
|
|
69 6PZ -0.36899 0.61335 0.04823 0.00000 -1.34079
|
|
70 7PX 0.00000 0.00000 0.00000 -0.79860 0.00000
|
|
71 7PY 2.19570 -1.48906 -0.81678 0.00000 1.14197
|
|
72 7PZ -1.10850 1.56482 -0.34032 0.00000 -1.89296
|
|
73 8D 0 0.00987 -0.01649 0.07122 0.00000 0.04128
|
|
74 8D+1 0.00000 0.00000 0.00000 0.06257 0.00000
|
|
75 8D-1 -0.06786 0.09983 -0.06091 0.00000 0.03651
|
|
76 8D+2 -0.06517 0.04900 0.01547 0.00000 0.02895
|
|
77 8D-2 0.00000 0.00000 0.00000 -0.05562 0.00000
|
|
78 9D 0 0.13353 0.34400 -0.80135 0.00000 -0.78178
|
|
79 9D+1 0.00000 0.00000 0.00000 -0.77002 0.00000
|
|
80 9D-1 0.88404 -1.00901 0.24719 0.00000 0.40467
|
|
81 9D+2 0.84146 -0.52730 -0.45413 0.00000 -0.07705
|
|
82 9D-2 0.00000 0.00000 0.00000 0.76758 0.00000
|
|
83 10F 0 0.05045 0.04850 -0.02749 0.00000 0.01549
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00446 0.00000
|
|
85 10F-1 -0.01238 -0.01799 -0.03083 0.00000 0.11509
|
|
86 10F+2 0.02856 0.00537 -0.06629 0.00000 0.07592
|
|
87 10F-2 0.00000 0.00000 0.00000 0.04199 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.01088 0.00000
|
|
89 10F-3 -0.01050 -0.03690 -0.00684 0.00000 0.00038
|
|
90 3 H 1S -0.09367 -0.06155 -0.00262 0.00000 0.05685
|
|
91 2S 0.66104 0.91447 0.80986 0.00000 0.73783
|
|
92 3S -4.84979 -3.68191 1.84125 0.00000 5.79121
|
|
93 4S -0.16925 -0.01946 0.13947 0.00000 -0.06270
|
|
94 5PX 0.00000 0.00000 0.00000 0.06969 0.00000
|
|
95 5PY 0.09910 0.03119 -0.07625 0.00000 -0.07895
|
|
96 5PZ 0.05549 0.07871 -0.02815 0.00000 -0.15867
|
|
97 6PX 0.00000 0.00000 0.00000 -0.76691 0.00000
|
|
98 6PY -0.90532 -0.25834 0.84192 0.00000 0.61528
|
|
99 6PZ -0.36899 -0.61335 0.04823 0.00000 1.34079
|
|
100 7PX 0.00000 0.00000 0.00000 -0.79860 0.00000
|
|
101 7PY -2.19570 -1.48906 0.81678 0.00000 1.14197
|
|
102 7PZ -1.10850 -1.56482 -0.34032 0.00000 1.89296
|
|
103 8D 0 0.00987 0.01649 0.07122 0.00000 -0.04128
|
|
104 8D+1 0.00000 0.00000 0.00000 0.06257 0.00000
|
|
105 8D-1 0.06786 0.09983 0.06091 0.00000 0.03651
|
|
106 8D+2 -0.06517 -0.04900 0.01547 0.00000 -0.02895
|
|
107 8D-2 0.00000 0.00000 0.00000 0.05562 0.00000
|
|
108 9D 0 0.13353 -0.34400 -0.80135 0.00000 0.78178
|
|
109 9D+1 0.00000 0.00000 0.00000 -0.77002 0.00000
|
|
110 9D-1 -0.88404 -1.00901 -0.24719 0.00000 0.40467
|
|
111 9D+2 0.84146 0.52730 -0.45413 0.00000 0.07705
|
|
112 9D-2 0.00000 0.00000 0.00000 -0.76758 0.00000
|
|
113 10F 0 0.05045 -0.04850 -0.02749 0.00000 -0.01549
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00446 0.00000
|
|
115 10F-1 0.01238 -0.01799 0.03083 0.00000 0.11509
|
|
116 10F+2 0.02856 -0.00537 -0.06629 0.00000 -0.07592
|
|
117 10F-2 0.00000 0.00000 0.00000 -0.04199 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.01088 0.00000
|
|
119 10F-3 0.01050 -0.03690 0.00684 0.00000 0.00038
|
|
81 82 83 84 85
|
|
(A2)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
|
Eigenvalues -- 4.40090 4.52105 4.61834 5.54663 6.00263
|
|
1 1 S 1S 0.00000 -0.03986 0.00000 0.00000 0.00829
|
|
2 2S 0.00000 0.00297 0.00000 0.00000 -0.07050
|
|
3 3S 0.00000 -0.51929 0.00000 0.00000 0.05118
|
|
4 4S 0.00000 -5.05463 0.00000 0.00000 -1.24472
|
|
5 5S 0.00000 9.56570 0.00000 0.00000 4.49869
|
|
6 6S 0.00000 3.94154 0.00000 0.00000 0.63748
|
|
7 7PX 0.00000 0.00000 0.00000 -0.37851 0.00000
|
|
8 7PY 0.00000 0.00000 -0.07355 0.00000 0.00000
|
|
9 7PZ 0.00000 0.04608 0.00000 0.00000 0.55360
|
|
10 8PX 0.00000 0.00000 0.00000 -2.01462 0.00000
|
|
11 8PY 0.00000 0.00000 0.10097 0.00000 0.00000
|
|
12 8PZ 0.00000 -0.30069 0.00000 0.00000 2.13100
|
|
13 9PX 0.00000 0.00000 0.00000 2.55455 0.00000
|
|
14 9PY 0.00000 0.00000 -0.13227 0.00000 0.00000
|
|
15 9PZ 0.00000 0.46901 0.00000 0.00000 -3.58690
|
|
16 10PX 0.00000 0.00000 0.00000 -1.26389 0.00000
|
|
17 10PY 0.00000 0.00000 6.13769 0.00000 0.00000
|
|
18 10PZ 0.00000 -6.16558 0.00000 0.00000 -0.50148
|
|
19 11PX 0.00000 0.00000 0.00000 0.37618 0.00000
|
|
20 11PY 0.00000 0.00000 0.38654 0.00000 0.00000
|
|
21 11PZ 0.00000 -0.45843 0.00000 0.00000 -0.41294
|
|
22 12D 0 0.00000 0.41671 0.00000 0.00000 -0.03135
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00016 0.00000
|
|
24 12D-1 0.00000 0.00000 -2.62359 0.00000 0.00000
|
|
25 12D+2 0.00000 -1.45723 0.00000 0.00000 -0.23039
|
|
26 12D-2 0.47197 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 -0.09848 0.00000 0.00000 0.32562
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.08972 0.00000
|
|
29 13D-1 0.00000 0.00000 -3.44346 0.00000 0.00000
|
|
30 13D+2 0.00000 -2.49251 0.00000 0.00000 -0.96326
|
|
31 13D-2 1.63793 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.21610 0.00000 0.00000 -0.03011
|
|
33 14D+1 0.00000 0.00000 0.00000 0.08727 0.00000
|
|
34 14D-1 0.00000 0.00000 0.99545 0.00000 0.00000
|
|
35 14D+2 0.00000 0.89317 0.00000 0.00000 0.06885
|
|
36 14D-2 -0.79939 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.91073 0.00000 0.00000 0.12280
|
|
38 15F+1 0.00000 0.00000 0.00000 0.03898 0.00000
|
|
39 15F-1 0.00000 0.00000 1.85875 0.00000 0.00000
|
|
40 15F+2 0.00000 1.58518 0.00000 0.00000 0.15854
|
|
41 15F-2 -1.09553 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 -0.05871 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.17659 0.00000 0.00000
|
|
44 16F 0 0.00000 0.38020 0.00000 0.00000 0.20226
|
|
45 16F+1 0.00000 0.00000 0.00000 -0.03025 0.00000
|
|
46 16F-1 0.00000 0.00000 0.84798 0.00000 0.00000
|
|
47 16F+2 0.00000 0.81885 0.00000 0.00000 0.60936
|
|
48 16F-2 -0.53928 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.04884 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.11365 0.00000 0.00000
|
|
51 17G 0 0.00000 -0.79942 0.00000 0.00000 -0.15474
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.00345 0.00000
|
|
53 17G-1 0.00000 0.00000 -1.22581 0.00000 0.00000
|
|
54 17G+2 0.00000 -0.82582 0.00000 0.00000 -0.25939
|
|
55 17G-2 1.05251 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.04920 0.00000
|
|
57 17G-3 0.00000 0.00000 0.24665 0.00000 0.00000
|
|
58 17G+4 0.00000 0.47209 0.00000 0.00000 0.11889
|
|
59 17G-4 -0.62484 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 -0.06717 -0.09379 0.00000 -0.38136
|
|
61 2S 0.00000 -1.10615 -0.71215 0.00000 0.28710
|
|
62 3S 0.00000 -5.58387 -6.01952 0.00000 -2.44500
|
|
63 4S 0.00000 -0.27734 -0.01208 0.00000 0.03486
|
|
64 5PX 0.07177 0.00000 0.00000 -0.00156 0.00000
|
|
65 5PY 0.00000 -0.14389 -0.18462 0.00000 -0.10294
|
|
66 5PZ 0.00000 0.16701 0.08241 0.00000 0.06764
|
|
67 6PX -0.81134 0.00000 0.00000 -0.05688 0.00000
|
|
68 6PY 0.00000 0.90353 1.53525 0.00000 0.67291
|
|
69 6PZ 0.00000 -1.47628 -0.53984 0.00000 -0.64659
|
|
70 7PX -0.76976 0.00000 0.00000 0.01349 0.00000
|
|
71 7PY 0.00000 1.30218 2.00688 0.00000 0.68593
|
|
72 7PZ 0.00000 -1.68746 -1.27232 0.00000 -0.85971
|
|
73 8D 0 0.00000 0.03941 -0.07079 0.00000 -0.01342
|
|
74 8D+1 0.06045 0.00000 0.00000 0.03091 0.00000
|
|
75 8D-1 0.00000 0.00101 0.00525 0.00000 -0.04155
|
|
76 8D+2 0.00000 0.04901 -0.03577 0.00000 -0.03445
|
|
77 8D-2 -0.07171 0.00000 0.00000 -0.03171 0.00000
|
|
78 9D 0 0.00000 -0.58774 0.57769 0.00000 -0.22060
|
|
79 9D+1 -0.75340 0.00000 0.00000 -0.06725 0.00000
|
|
80 9D-1 0.00000 0.62956 0.61999 0.00000 0.69521
|
|
81 9D+2 0.00000 -0.05613 0.69492 0.00000 0.29950
|
|
82 9D-2 0.80238 0.00000 0.00000 0.06869 0.00000
|
|
83 10F 0 0.00000 0.01508 0.01776 0.00000 -0.08595
|
|
84 10F+1 -0.02203 0.00000 0.00000 0.06933 0.00000
|
|
85 10F-1 0.00000 0.03000 0.09241 0.00000 0.21815
|
|
86 10F+2 0.00000 0.08691 0.05601 0.00000 0.10719
|
|
87 10F-2 -0.00897 0.00000 0.00000 -0.13826 0.00000
|
|
88 10F+3 0.01417 0.00000 0.00000 -0.09272 0.00000
|
|
89 10F-3 0.00000 -0.06149 -0.06342 0.00000 -0.12571
|
|
90 3 H 1S 0.00000 -0.06717 0.09379 0.00000 -0.38136
|
|
91 2S 0.00000 -1.10615 0.71215 0.00000 0.28710
|
|
92 3S 0.00000 -5.58387 6.01952 0.00000 -2.44500
|
|
93 4S 0.00000 -0.27734 0.01208 0.00000 0.03486
|
|
94 5PX -0.07177 0.00000 0.00000 -0.00156 0.00000
|
|
95 5PY 0.00000 0.14389 -0.18462 0.00000 0.10294
|
|
96 5PZ 0.00000 0.16701 -0.08241 0.00000 0.06764
|
|
97 6PX 0.81134 0.00000 0.00000 -0.05688 0.00000
|
|
98 6PY 0.00000 -0.90353 1.53525 0.00000 -0.67291
|
|
99 6PZ 0.00000 -1.47628 0.53984 0.00000 -0.64659
|
|
100 7PX 0.76976 0.00000 0.00000 0.01349 0.00000
|
|
101 7PY 0.00000 -1.30218 2.00688 0.00000 -0.68593
|
|
102 7PZ 0.00000 -1.68746 1.27232 0.00000 -0.85971
|
|
103 8D 0 0.00000 0.03941 0.07079 0.00000 -0.01342
|
|
104 8D+1 -0.06045 0.00000 0.00000 0.03091 0.00000
|
|
105 8D-1 0.00000 -0.00101 0.00525 0.00000 0.04155
|
|
106 8D+2 0.00000 0.04901 0.03577 0.00000 -0.03445
|
|
107 8D-2 -0.07171 0.00000 0.00000 0.03171 0.00000
|
|
108 9D 0 0.00000 -0.58774 -0.57769 0.00000 -0.22060
|
|
109 9D+1 0.75340 0.00000 0.00000 -0.06725 0.00000
|
|
110 9D-1 0.00000 -0.62956 0.61999 0.00000 -0.69521
|
|
111 9D+2 0.00000 -0.05613 -0.69492 0.00000 0.29950
|
|
112 9D-2 0.80238 0.00000 0.00000 -0.06869 0.00000
|
|
113 10F 0 0.00000 0.01508 -0.01776 0.00000 -0.08595
|
|
114 10F+1 0.02203 0.00000 0.00000 0.06933 0.00000
|
|
115 10F-1 0.00000 -0.03000 0.09241 0.00000 -0.21815
|
|
116 10F+2 0.00000 0.08691 -0.05601 0.00000 0.10719
|
|
117 10F-2 -0.00897 0.00000 0.00000 0.13826 0.00000
|
|
118 10F+3 -0.01417 0.00000 0.00000 -0.09272 0.00000
|
|
119 10F-3 0.00000 0.06149 -0.06342 0.00000 0.12571
|
|
86 87 88 89 90
|
|
(B2)--V (B1)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 6.07365 6.08262 6.09827 6.14714 6.17586
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00155 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.01893 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.01195 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.13045 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.71351 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.25066 0.00000
|
|
7 7PX 0.00000 -0.00693 0.00000 0.00000 0.00000
|
|
8 7PY -0.35614 0.00000 0.00000 0.00000 -0.49177
|
|
9 7PZ 0.00000 0.00000 0.00000 0.07483 0.00000
|
|
10 8PX 0.00000 -0.02023 0.00000 0.00000 0.00000
|
|
11 8PY -1.33969 0.00000 0.00000 0.00000 -1.79983
|
|
12 8PZ 0.00000 0.00000 0.00000 0.26540 0.00000
|
|
13 9PX 0.00000 0.06884 0.00000 0.00000 0.00000
|
|
14 9PY 2.39945 0.00000 0.00000 0.00000 3.39089
|
|
15 9PZ 0.00000 0.00000 0.00000 -0.51031 0.00000
|
|
16 10PX 0.00000 -0.17973 0.00000 0.00000 0.00000
|
|
17 10PY -0.68815 0.00000 0.00000 0.00000 -1.03151
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.12577 0.00000
|
|
19 11PX 0.00000 -0.00828 0.00000 0.00000 0.00000
|
|
20 11PY 0.09166 0.00000 0.00000 0.00000 0.06207
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.10336 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.01420 0.00000
|
|
23 12D+1 0.00000 0.10961 0.00000 0.00000 0.00000
|
|
24 12D-1 0.35466 0.00000 0.00000 0.00000 0.73831
|
|
25 12D+2 0.00000 0.00000 0.00000 -0.02852 0.00000
|
|
26 12D-2 0.00000 0.00000 -0.04974 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.01190 0.00000
|
|
28 13D+1 0.00000 0.02306 0.00000 0.00000 0.00000
|
|
29 13D-1 -0.79616 0.00000 0.00000 0.00000 -1.03519
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.12182 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.11998 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.03369 0.00000
|
|
33 14D+1 0.00000 -0.01534 0.00000 0.00000 0.00000
|
|
34 14D-1 -0.00369 0.00000 0.00000 0.00000 -0.07567
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.00461 0.00000
|
|
36 14D-2 0.00000 0.00000 0.05999 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.05534 0.00000
|
|
38 15F+1 0.00000 -0.10995 0.00000 0.00000 0.00000
|
|
39 15F-1 -0.07751 0.00000 0.00000 0.00000 -0.45896
|
|
40 15F+2 0.00000 0.00000 0.00000 -0.09638 0.00000
|
|
41 15F-2 0.00000 0.00000 0.15465 0.00000 0.00000
|
|
42 15F+3 0.00000 0.15142 0.00000 0.00000 0.00000
|
|
43 15F-3 0.02776 0.00000 0.00000 0.00000 0.19785
|
|
44 16F 0 0.00000 0.00000 0.00000 0.02925 0.00000
|
|
45 16F+1 0.00000 0.06538 0.00000 0.00000 0.00000
|
|
46 16F-1 0.36624 0.00000 0.00000 0.00000 0.57457
|
|
47 16F+2 0.00000 0.00000 0.00000 0.09960 0.00000
|
|
48 16F-2 0.00000 0.00000 -0.03059 0.00000 0.00000
|
|
49 16F+3 0.00000 0.01258 0.00000 0.00000 0.00000
|
|
50 16F-3 -0.12604 0.00000 0.00000 0.00000 -0.18477
|
|
51 17G 0 0.00000 0.00000 0.00000 -0.13885 0.00000
|
|
52 17G+1 0.00000 0.11701 0.00000 0.00000 0.00000
|
|
53 17G-1 -0.14971 0.00000 0.00000 0.00000 0.04430
|
|
54 17G+2 0.00000 0.00000 0.00000 0.12501 0.00000
|
|
55 17G-2 0.00000 0.00000 -0.02062 0.00000 0.00000
|
|
56 17G+3 0.00000 -0.08001 0.00000 0.00000 0.00000
|
|
57 17G-3 0.04866 0.00000 0.00000 0.00000 0.02287
|
|
58 17G+4 0.00000 0.00000 0.00000 0.12803 0.00000
|
|
59 17G-4 0.00000 0.00000 -0.02711 0.00000 0.00000
|
|
60 2 H 1S -0.27349 0.00000 0.00000 -0.00428 -0.29037
|
|
61 2S 0.27361 0.00000 0.00000 0.10106 0.56218
|
|
62 3S -0.57295 0.00000 0.00000 -0.46749 -0.76889
|
|
63 4S 0.12928 0.00000 0.00000 -0.04870 0.09279
|
|
64 5PX 0.00000 0.01381 0.02435 0.00000 0.00000
|
|
65 5PY -0.05305 0.00000 0.00000 0.01654 -0.02707
|
|
66 5PZ 0.04637 0.00000 0.00000 -0.00820 0.02800
|
|
67 6PX 0.00000 0.04058 0.02288 0.00000 0.00000
|
|
68 6PY 0.40916 0.00000 0.00000 -0.01021 0.32249
|
|
69 6PZ -0.31640 0.00000 0.00000 -0.07826 -0.42738
|
|
70 7PX 0.00000 0.10847 0.07204 0.00000 0.00000
|
|
71 7PY 0.22673 0.00000 0.00000 0.22449 0.53188
|
|
72 7PZ -0.16780 0.00000 0.00000 -0.19418 -0.36294
|
|
73 8D 0 -0.00779 0.00000 0.00000 0.02923 0.03876
|
|
74 8D+1 0.00000 0.00727 0.01984 0.00000 0.00000
|
|
75 8D-1 -0.03568 0.00000 0.00000 -0.00510 -0.06640
|
|
76 8D+2 -0.02949 0.00000 0.00000 0.02283 0.02370
|
|
77 8D-2 0.00000 0.01944 0.02768 0.00000 0.00000
|
|
78 9D 0 -0.06048 0.00000 0.00000 -0.05291 -0.15377
|
|
79 9D+1 0.00000 0.04559 0.04061 0.00000 0.00000
|
|
80 9D-1 0.36434 0.00000 0.00000 0.13353 0.56714
|
|
81 9D+2 0.24387 0.00000 0.00000 0.03191 0.34159
|
|
82 9D-2 0.00000 -0.05773 -0.03247 0.00000 0.00000
|
|
83 10F 0 -0.09522 0.00000 0.00000 -0.18672 0.28348
|
|
84 10F+1 0.00000 0.45331 -0.15304 0.00000 0.00000
|
|
85 10F-1 -0.14474 0.00000 0.00000 -0.22407 0.19486
|
|
86 10F+2 0.48723 0.00000 0.00000 0.47779 -0.13842
|
|
87 10F-2 0.00000 0.43836 -0.39971 0.00000 0.00000
|
|
88 10F+3 0.00000 -0.32517 0.56569 0.00000 0.00000
|
|
89 10F-3 0.26660 0.00000 0.00000 0.43609 -0.31527
|
|
90 3 H 1S 0.27349 0.00000 0.00000 -0.00428 0.29037
|
|
91 2S -0.27361 0.00000 0.00000 0.10106 -0.56218
|
|
92 3S 0.57295 0.00000 0.00000 -0.46749 0.76889
|
|
93 4S -0.12928 0.00000 0.00000 -0.04870 -0.09279
|
|
94 5PX 0.00000 0.01381 -0.02435 0.00000 0.00000
|
|
95 5PY -0.05305 0.00000 0.00000 -0.01654 -0.02707
|
|
96 5PZ -0.04637 0.00000 0.00000 -0.00820 -0.02800
|
|
97 6PX 0.00000 0.04058 -0.02288 0.00000 0.00000
|
|
98 6PY 0.40916 0.00000 0.00000 0.01021 0.32249
|
|
99 6PZ 0.31640 0.00000 0.00000 -0.07826 0.42738
|
|
100 7PX 0.00000 0.10847 -0.07204 0.00000 0.00000
|
|
101 7PY 0.22673 0.00000 0.00000 -0.22449 0.53188
|
|
102 7PZ 0.16780 0.00000 0.00000 -0.19418 0.36294
|
|
103 8D 0 0.00779 0.00000 0.00000 0.02923 -0.03876
|
|
104 8D+1 0.00000 0.00727 -0.01984 0.00000 0.00000
|
|
105 8D-1 -0.03568 0.00000 0.00000 0.00510 -0.06640
|
|
106 8D+2 0.02949 0.00000 0.00000 0.02283 -0.02370
|
|
107 8D-2 0.00000 -0.01944 0.02768 0.00000 0.00000
|
|
108 9D 0 0.06048 0.00000 0.00000 -0.05291 0.15377
|
|
109 9D+1 0.00000 0.04559 -0.04061 0.00000 0.00000
|
|
110 9D-1 0.36434 0.00000 0.00000 -0.13353 0.56714
|
|
111 9D+2 -0.24387 0.00000 0.00000 0.03191 -0.34159
|
|
112 9D-2 0.00000 0.05773 -0.03247 0.00000 0.00000
|
|
113 10F 0 0.09522 0.00000 0.00000 -0.18672 -0.28348
|
|
114 10F+1 0.00000 0.45331 0.15304 0.00000 0.00000
|
|
115 10F-1 -0.14474 0.00000 0.00000 0.22407 0.19486
|
|
116 10F+2 -0.48723 0.00000 0.00000 0.47779 0.13842
|
|
117 10F-2 0.00000 -0.43836 -0.39971 0.00000 0.00000
|
|
118 10F+3 0.00000 -0.32517 -0.56569 0.00000 0.00000
|
|
119 10F-3 0.26660 0.00000 0.00000 -0.43609 -0.31527
|
|
91 92 93 94 95
|
|
(B2)--V (A2)--V (A1)--V (B1)--V (B2)--V
|
|
Eigenvalues -- 6.44986 6.51651 6.80320 6.81775 6.98589
|
|
1 1 S 1S 0.00000 0.00000 -0.01347 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.07578 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.16270 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -1.30061 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.80328 0.00000 0.00000
|
|
6 6S 0.00000 0.00000 0.42463 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 -0.01428 0.00000
|
|
8 7PY 0.00496 0.00000 0.00000 0.00000 0.09558
|
|
9 7PZ 0.00000 0.00000 0.07801 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 -0.05049 0.00000
|
|
11 8PY -0.04145 0.00000 0.00000 0.00000 -0.05419
|
|
12 8PZ 0.00000 0.00000 0.44869 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.08454 0.00000
|
|
14 9PY -0.16432 0.00000 0.00000 0.00000 -0.94365
|
|
15 9PZ 0.00000 0.00000 -0.34450 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 -0.03457 0.00000
|
|
17 10PY 1.34611 0.00000 0.00000 0.00000 1.93623
|
|
18 10PZ 0.00000 0.00000 -0.71660 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.01967 0.00000
|
|
20 11PY 0.08590 0.00000 0.00000 0.00000 -0.00839
|
|
21 11PZ 0.00000 0.00000 -0.04108 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 -0.14231 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.01280 0.00000
|
|
24 12D-1 -0.58965 0.00000 0.00000 0.00000 -0.91359
|
|
25 12D+2 0.00000 0.00000 -0.36465 0.00000 0.00000
|
|
26 12D-2 0.00000 0.09690 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 -0.01777 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 -0.25729 0.00000
|
|
29 13D-1 -0.40193 0.00000 0.00000 0.00000 -0.75683
|
|
30 13D+2 0.00000 0.00000 -0.14641 0.00000 0.00000
|
|
31 13D-2 0.00000 -0.17513 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00154 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.10881 0.00000
|
|
34 14D-1 0.14075 0.00000 0.00000 0.00000 0.73895
|
|
35 14D+2 0.00000 0.00000 0.12621 0.00000 0.00000
|
|
36 14D-2 0.00000 0.07231 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.43957 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.19218 0.00000
|
|
39 15F-1 0.17535 0.00000 0.00000 0.00000 0.64207
|
|
40 15F+2 0.00000 0.00000 0.35075 0.00000 0.00000
|
|
41 15F-2 0.00000 -0.13366 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.14399 0.00000
|
|
43 15F-3 -0.25550 0.00000 0.00000 0.00000 -0.16864
|
|
44 16F 0 0.00000 0.00000 0.06759 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.19808 0.00000
|
|
46 16F-1 0.08618 0.00000 0.00000 0.00000 -0.08542
|
|
47 16F+2 0.00000 0.00000 -0.09837 0.00000 0.00000
|
|
48 16F-2 0.00000 0.02647 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.12180 0.00000
|
|
50 16F-3 -0.09975 0.00000 0.00000 0.00000 0.23406
|
|
51 17G 0 0.00000 0.00000 -0.44089 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 -0.41411 0.00000
|
|
53 17G-1 -0.17971 0.00000 0.00000 0.00000 -0.15701
|
|
54 17G+2 0.00000 0.00000 -0.10867 0.00000 0.00000
|
|
55 17G-2 0.00000 0.36860 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 -0.18154 0.00000
|
|
57 17G-3 0.30598 0.00000 0.00000 0.00000 -0.12964
|
|
58 17G+4 0.00000 0.00000 -0.23576 0.00000 0.00000
|
|
59 17G-4 0.00000 0.27740 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00202 0.00000 -0.06305 0.00000 0.05519
|
|
61 2S -0.16580 0.00000 -0.14980 0.00000 -0.36347
|
|
62 3S -1.10709 0.00000 -0.84378 0.00000 -1.24615
|
|
63 4S -0.01608 0.00000 0.01513 0.00000 0.09499
|
|
64 5PX 0.00000 0.01630 0.00000 -0.06172 0.00000
|
|
65 5PY -0.04316 0.00000 -0.15641 0.00000 -0.16844
|
|
66 5PZ 0.08099 0.00000 0.10173 0.00000 0.27054
|
|
67 6PX 0.00000 -0.05680 0.00000 0.06466 0.00000
|
|
68 6PY 0.17016 0.00000 0.23456 0.00000 0.31354
|
|
69 6PZ -0.21384 0.00000 -0.27546 0.00000 -0.26211
|
|
70 7PX 0.00000 -0.05961 0.00000 -0.03224 0.00000
|
|
71 7PY 0.29600 0.00000 0.01196 0.00000 0.21031
|
|
72 7PZ -0.25558 0.00000 -0.29922 0.00000 -0.00472
|
|
73 8D 0 0.02215 0.00000 0.06251 0.00000 0.06810
|
|
74 8D+1 0.00000 0.05577 0.00000 0.05589 0.00000
|
|
75 8D-1 -0.07087 0.00000 -0.03040 0.00000 -0.07572
|
|
76 8D+2 0.09491 0.00000 -0.06322 0.00000 -0.06140
|
|
77 8D-2 0.00000 0.02713 0.00000 0.09369 0.00000
|
|
78 9D 0 -0.04053 0.00000 0.00316 0.00000 0.20861
|
|
79 9D+1 0.00000 0.05418 0.00000 0.13379 0.00000
|
|
80 9D-1 0.02676 0.00000 0.12328 0.00000 -0.15797
|
|
81 9D+2 0.12323 0.00000 -0.16143 0.00000 -0.06735
|
|
82 9D-2 0.00000 0.11460 0.00000 0.13439 0.00000
|
|
83 10F 0 -0.39409 0.00000 0.43995 0.00000 0.10190
|
|
84 10F+1 0.00000 0.69864 0.00000 0.50075 0.00000
|
|
85 10F-1 -0.34005 0.00000 -0.05439 0.00000 -0.52877
|
|
86 10F+2 0.07593 0.00000 -0.32596 0.00000 -0.44308
|
|
87 10F-2 0.00000 0.09664 0.00000 -0.09100 0.00000
|
|
88 10F+3 0.00000 0.26464 0.00000 0.57427 0.00000
|
|
89 10F-3 -0.50275 0.00000 0.49525 0.00000 0.26789
|
|
90 3 H 1S -0.00202 0.00000 -0.06305 0.00000 -0.05519
|
|
91 2S 0.16580 0.00000 -0.14980 0.00000 0.36347
|
|
92 3S 1.10709 0.00000 -0.84378 0.00000 1.24615
|
|
93 4S 0.01608 0.00000 0.01513 0.00000 -0.09499
|
|
94 5PX 0.00000 -0.01630 0.00000 -0.06172 0.00000
|
|
95 5PY -0.04316 0.00000 0.15641 0.00000 -0.16844
|
|
96 5PZ -0.08099 0.00000 0.10173 0.00000 -0.27054
|
|
97 6PX 0.00000 0.05680 0.00000 0.06466 0.00000
|
|
98 6PY 0.17016 0.00000 -0.23456 0.00000 0.31354
|
|
99 6PZ 0.21384 0.00000 -0.27546 0.00000 0.26211
|
|
100 7PX 0.00000 0.05961 0.00000 -0.03224 0.00000
|
|
101 7PY 0.29600 0.00000 -0.01196 0.00000 0.21031
|
|
102 7PZ 0.25558 0.00000 -0.29922 0.00000 0.00472
|
|
103 8D 0 -0.02215 0.00000 0.06251 0.00000 -0.06810
|
|
104 8D+1 0.00000 -0.05577 0.00000 0.05589 0.00000
|
|
105 8D-1 -0.07087 0.00000 0.03040 0.00000 -0.07572
|
|
106 8D+2 -0.09491 0.00000 -0.06322 0.00000 0.06140
|
|
107 8D-2 0.00000 0.02713 0.00000 -0.09369 0.00000
|
|
108 9D 0 0.04053 0.00000 0.00316 0.00000 -0.20861
|
|
109 9D+1 0.00000 -0.05418 0.00000 0.13379 0.00000
|
|
110 9D-1 0.02676 0.00000 -0.12328 0.00000 -0.15797
|
|
111 9D+2 -0.12323 0.00000 -0.16143 0.00000 0.06735
|
|
112 9D-2 0.00000 0.11460 0.00000 -0.13439 0.00000
|
|
113 10F 0 0.39409 0.00000 0.43995 0.00000 -0.10190
|
|
114 10F+1 0.00000 -0.69864 0.00000 0.50075 0.00000
|
|
115 10F-1 -0.34005 0.00000 0.05439 0.00000 -0.52877
|
|
116 10F+2 -0.07593 0.00000 -0.32596 0.00000 0.44308
|
|
117 10F-2 0.00000 0.09664 0.00000 0.09100 0.00000
|
|
118 10F+3 0.00000 -0.26464 0.00000 0.57427 0.00000
|
|
119 10F-3 -0.50275 0.00000 -0.49525 0.00000 0.26789
|
|
96 97 98 99 100
|
|
(A1)--V (A2)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 7.04422 7.19181 7.23316 7.29354 7.30892
|
|
1 1 S 1S 0.01876 0.00000 0.00000 -0.00932 0.00000
|
|
2 2S -0.15929 0.00000 0.00000 0.08817 0.00000
|
|
3 3S 0.21275 0.00000 0.00000 -0.10485 0.00000
|
|
4 4S 1.26918 0.00000 0.00000 -0.53702 0.00000
|
|
5 5S -0.73767 0.00000 0.00000 0.02386 0.00000
|
|
6 6S -0.37714 0.00000 0.00000 0.10948 0.00000
|
|
7 7PX 0.00000 0.00000 -0.21389 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.14043
|
|
9 7PZ 0.16891 0.00000 0.00000 0.07897 0.00000
|
|
10 8PX 0.00000 0.00000 -0.71824 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.57392
|
|
12 8PZ 0.25681 0.00000 0.00000 0.44268 0.00000
|
|
13 9PX 0.00000 0.00000 1.13782 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.63092
|
|
15 9PZ -1.22481 0.00000 0.00000 -0.28895 0.00000
|
|
16 10PX 0.00000 0.00000 0.09786 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.68164
|
|
18 10PZ 1.07344 0.00000 0.00000 -0.22484 0.00000
|
|
19 11PX 0.00000 0.00000 0.19749 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.21925
|
|
21 11PZ -0.03385 0.00000 0.00000 -0.12944 0.00000
|
|
22 12D 0 -0.37298 0.00000 0.00000 0.16358 0.00000
|
|
23 12D+1 0.00000 0.00000 -0.14399 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 -0.23562
|
|
25 12D+2 0.04428 0.00000 0.00000 0.00281 0.00000
|
|
26 12D-2 0.00000 0.13607 0.00000 0.00000 0.00000
|
|
27 13D 0 0.25781 0.00000 0.00000 0.67476 0.00000
|
|
28 13D+1 0.00000 0.00000 -0.65384 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 -0.08874
|
|
30 13D+2 0.40693 0.00000 0.00000 0.28002 0.00000
|
|
31 13D-2 0.00000 0.73918 0.00000 0.00000 0.00000
|
|
32 14D 0 0.14728 0.00000 0.00000 -0.17392 0.00000
|
|
33 14D+1 0.00000 0.00000 0.08730 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.15310
|
|
35 14D+2 -0.30841 0.00000 0.00000 0.12325 0.00000
|
|
36 14D-2 0.00000 -0.10701 0.00000 0.00000 0.00000
|
|
37 15F 0 0.21414 0.00000 0.00000 -0.14269 0.00000
|
|
38 15F+1 0.00000 0.00000 0.06744 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.21113
|
|
40 15F+2 -0.19606 0.00000 0.00000 0.08046 0.00000
|
|
41 15F-2 0.00000 -0.21781 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 -0.15846 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.24473
|
|
44 16F 0 -0.19674 0.00000 0.00000 -0.45027 0.00000
|
|
45 16F+1 0.00000 0.00000 0.24696 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.53839
|
|
47 16F+2 0.12386 0.00000 0.00000 -0.29791 0.00000
|
|
48 16F-2 0.00000 -0.62771 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 -0.39244 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.24394
|
|
51 17G 0 -0.24448 0.00000 0.00000 0.25489 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00742 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.60746
|
|
54 17G+2 -0.17986 0.00000 0.00000 -0.00313 0.00000
|
|
55 17G-2 0.00000 0.40488 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.45652 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.25676
|
|
58 17G+4 -0.14585 0.00000 0.00000 -0.01915 0.00000
|
|
59 17G-4 0.00000 -0.19974 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.11972 0.00000 0.00000 -0.00709 -0.03639
|
|
61 2S 0.17925 0.00000 0.00000 -0.00179 0.01631
|
|
62 3S 0.29579 0.00000 0.00000 0.00064 -0.40579
|
|
63 4S 0.00950 0.00000 0.00000 0.00396 -0.01862
|
|
64 5PX 0.00000 -0.52754 -0.53603 0.00000 0.00000
|
|
65 5PY 0.18491 0.00000 0.00000 0.33833 -0.45665
|
|
66 5PZ -0.01929 0.00000 0.00000 0.45348 -0.37787
|
|
67 6PX 0.00000 0.24978 0.28244 0.00000 0.00000
|
|
68 6PY -0.09759 0.00000 0.00000 -0.23924 0.26303
|
|
69 6PZ -0.01067 0.00000 0.00000 -0.25903 0.12277
|
|
70 7PX 0.00000 -0.55503 -0.56550 0.00000 0.00000
|
|
71 7PY -0.00011 0.00000 0.00000 0.20666 -0.44533
|
|
72 7PZ -0.07769 0.00000 0.00000 0.43512 -0.54599
|
|
73 8D 0 0.08293 0.00000 0.00000 0.08644 -0.05665
|
|
74 8D+1 0.00000 -0.07907 -0.10817 0.00000 0.00000
|
|
75 8D-1 0.11433 0.00000 0.00000 -0.03626 -0.01123
|
|
76 8D+2 0.06627 0.00000 0.00000 0.01430 -0.04342
|
|
77 8D-2 0.00000 0.09371 0.08180 0.00000 0.00000
|
|
78 9D 0 0.09205 0.00000 0.00000 0.30923 -0.52539
|
|
79 9D+1 0.00000 -0.34010 -0.35250 0.00000 0.00000
|
|
80 9D-1 0.28203 0.00000 0.00000 -0.20677 -0.02045
|
|
81 9D+2 0.07751 0.00000 0.00000 0.17591 -0.29571
|
|
82 9D-2 0.00000 0.37834 0.32900 0.00000 0.00000
|
|
83 10F 0 0.60263 0.00000 0.00000 0.08515 -0.52060
|
|
84 10F+1 0.00000 -0.20664 -0.30192 0.00000 0.00000
|
|
85 10F-1 0.15286 0.00000 0.00000 -0.63331 0.28688
|
|
86 10F+2 0.45313 0.00000 0.00000 -0.08144 -0.31063
|
|
87 10F-2 0.00000 0.58013 0.54695 0.00000 0.00000
|
|
88 10F+3 0.00000 0.37479 0.30251 0.00000 0.00000
|
|
89 10F-3 -0.16069 0.00000 0.00000 -0.25338 0.19759
|
|
90 3 H 1S -0.11972 0.00000 0.00000 -0.00709 0.03639
|
|
91 2S 0.17925 0.00000 0.00000 -0.00179 -0.01631
|
|
92 3S 0.29579 0.00000 0.00000 0.00064 0.40579
|
|
93 4S 0.00950 0.00000 0.00000 0.00396 0.01862
|
|
94 5PX 0.00000 0.52754 -0.53603 0.00000 0.00000
|
|
95 5PY -0.18491 0.00000 0.00000 -0.33833 -0.45665
|
|
96 5PZ -0.01929 0.00000 0.00000 0.45348 0.37787
|
|
97 6PX 0.00000 -0.24978 0.28244 0.00000 0.00000
|
|
98 6PY 0.09759 0.00000 0.00000 0.23924 0.26303
|
|
99 6PZ -0.01067 0.00000 0.00000 -0.25903 -0.12277
|
|
100 7PX 0.00000 0.55503 -0.56550 0.00000 0.00000
|
|
101 7PY 0.00011 0.00000 0.00000 -0.20666 -0.44533
|
|
102 7PZ -0.07769 0.00000 0.00000 0.43512 0.54599
|
|
103 8D 0 0.08293 0.00000 0.00000 0.08644 0.05665
|
|
104 8D+1 0.00000 0.07907 -0.10817 0.00000 0.00000
|
|
105 8D-1 -0.11433 0.00000 0.00000 0.03626 -0.01123
|
|
106 8D+2 0.06627 0.00000 0.00000 0.01430 0.04342
|
|
107 8D-2 0.00000 0.09371 -0.08180 0.00000 0.00000
|
|
108 9D 0 0.09205 0.00000 0.00000 0.30923 0.52539
|
|
109 9D+1 0.00000 0.34010 -0.35250 0.00000 0.00000
|
|
110 9D-1 -0.28203 0.00000 0.00000 0.20677 -0.02045
|
|
111 9D+2 0.07751 0.00000 0.00000 0.17591 0.29571
|
|
112 9D-2 0.00000 0.37834 -0.32900 0.00000 0.00000
|
|
113 10F 0 0.60263 0.00000 0.00000 0.08515 0.52060
|
|
114 10F+1 0.00000 0.20664 -0.30192 0.00000 0.00000
|
|
115 10F-1 -0.15286 0.00000 0.00000 0.63331 0.28688
|
|
116 10F+2 0.45313 0.00000 0.00000 -0.08144 0.31063
|
|
117 10F-2 0.00000 0.58013 -0.54695 0.00000 0.00000
|
|
118 10F+3 0.00000 -0.37479 0.30251 0.00000 0.00000
|
|
119 10F-3 0.16069 0.00000 0.00000 0.25338 0.19759
|
|
101 102 103 104 105
|
|
(A1)--V (B2)--V (A1)--V (A2)--V (B2)--V
|
|
Eigenvalues -- 7.97150 8.01238 8.23515 8.27482 8.33697
|
|
1 1 S 1S -0.00764 0.00000 -0.00079 0.00000 0.00000
|
|
2 2S 0.04176 0.00000 -0.03005 0.00000 0.00000
|
|
3 3S -0.10907 0.00000 -0.00645 0.00000 0.00000
|
|
4 4S -1.52551 0.00000 0.19106 0.00000 0.00000
|
|
5 5S 3.37677 0.00000 -0.29187 0.00000 0.00000
|
|
6 6S 1.32891 0.00000 -0.56077 0.00000 0.00000
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 -0.09879 0.00000 0.00000 0.04943
|
|
9 7PZ 0.14248 0.00000 0.02761 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 -0.42694 0.00000 0.00000 0.20381
|
|
12 8PZ 0.53056 0.00000 0.07913 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.44016 0.00000 0.00000 -0.16560
|
|
15 9PZ -0.76052 0.00000 -0.21465 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 2.17307 0.00000 0.00000 -0.13989
|
|
18 10PZ -1.66159 0.00000 0.60179 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.38233 0.00000 0.00000 0.05108
|
|
21 11PZ -0.13242 0.00000 0.12642 0.00000 0.00000
|
|
22 12D 0 -0.06808 0.00000 -0.29914 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 -0.90787 0.00000 0.00000 0.09316
|
|
25 12D+2 -0.42204 0.00000 0.15206 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.14412 0.00000
|
|
27 13D 0 0.32374 0.00000 -0.03147 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 -1.18018 0.00000 0.00000 -0.06822
|
|
30 13D+2 -0.64555 0.00000 0.07392 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 -0.17118 0.00000
|
|
32 14D 0 -0.09255 0.00000 0.01280 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.42612 0.00000 0.00000 -0.05749
|
|
35 14D+2 0.20830 0.00000 -0.03021 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.04036 0.00000
|
|
37 15F 0 0.31218 0.00000 0.24323 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.50139 0.00000 0.00000 0.07954
|
|
40 15F+2 0.47878 0.00000 -0.14203 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.02976 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 -0.21961 0.00000 0.00000 -0.00119
|
|
44 16F 0 0.00941 0.00000 -0.06813 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.11799 0.00000 0.00000 0.37976
|
|
47 16F+2 0.18802 0.00000 0.01206 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.13687 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 -0.05941 0.00000 0.00000 0.16279
|
|
51 17G 0 -0.24664 0.00000 -0.07435 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 -0.09622 0.00000 0.00000 -0.48333
|
|
54 17G+2 -0.31483 0.00000 0.03417 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 -0.16111 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.23827 0.00000 0.00000 -0.12784
|
|
58 17G+4 0.06653 0.00000 -0.09258 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 -0.01797 0.00000
|
|
60 2 H 1S 0.65035 0.66202 -0.07633 0.00000 -0.02797
|
|
61 2S -1.17505 -1.15822 0.15346 0.00000 0.05135
|
|
62 3S -1.19668 -1.46926 0.34240 0.00000 -0.06373
|
|
63 4S -0.40045 -0.59936 0.09842 0.00000 -0.01123
|
|
64 5PX 0.00000 0.00000 0.00000 -0.23698 0.00000
|
|
65 5PY 0.51090 0.56977 -0.10734 0.00000 -0.47893
|
|
66 5PZ -0.58363 -0.51418 0.01626 0.00000 -0.46526
|
|
67 6PX 0.00000 0.00000 0.00000 0.29073 0.00000
|
|
68 6PY -0.19557 -0.25615 0.05984 0.00000 0.62915
|
|
69 6PZ 0.24073 0.24587 -0.00139 0.00000 0.58611
|
|
70 7PX 0.00000 0.00000 0.00000 -0.08111 0.00000
|
|
71 7PY 0.73205 0.96977 -0.21894 0.00000 -0.03524
|
|
72 7PZ -0.96101 -0.84695 0.00363 0.00000 -0.12449
|
|
73 8D 0 0.08004 0.07270 -0.27440 0.00000 0.52664
|
|
74 8D+1 0.00000 0.00000 0.00000 0.64631 0.00000
|
|
75 8D-1 -0.34231 -0.24411 -0.37172 0.00000 0.33388
|
|
76 8D+2 -0.05941 -0.26802 0.74128 0.00000 -0.30598
|
|
77 8D-2 0.00000 0.00000 0.00000 0.56604 0.00000
|
|
78 9D 0 -0.11962 -0.07071 0.15524 0.00000 -0.00002
|
|
79 9D+1 0.00000 0.00000 0.00000 -0.29828 0.00000
|
|
80 9D-1 0.47022 0.33816 0.22579 0.00000 -0.13201
|
|
81 9D+2 0.12438 0.27574 -0.44782 0.00000 0.38511
|
|
82 9D-2 0.00000 0.00000 0.00000 -0.40087 0.00000
|
|
83 10F 0 0.08099 -0.02885 0.08951 0.00000 0.18070
|
|
84 10F+1 0.00000 0.00000 0.00000 -0.03831 0.00000
|
|
85 10F-1 0.02385 -0.04162 0.00431 0.00000 -0.16952
|
|
86 10F+2 0.00072 0.00008 -0.02191 0.00000 0.14900
|
|
87 10F-2 0.00000 0.00000 0.00000 -0.08477 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 -0.11587 0.00000
|
|
89 10F-3 -0.00428 -0.00093 0.04465 0.00000 -0.14341
|
|
90 3 H 1S 0.65035 -0.66202 -0.07633 0.00000 0.02797
|
|
91 2S -1.17505 1.15822 0.15346 0.00000 -0.05135
|
|
92 3S -1.19668 1.46926 0.34240 0.00000 0.06373
|
|
93 4S -0.40045 0.59936 0.09842 0.00000 0.01123
|
|
94 5PX 0.00000 0.00000 0.00000 0.23698 0.00000
|
|
95 5PY -0.51090 0.56977 0.10734 0.00000 -0.47893
|
|
96 5PZ -0.58363 0.51418 0.01626 0.00000 0.46526
|
|
97 6PX 0.00000 0.00000 0.00000 -0.29073 0.00000
|
|
98 6PY 0.19557 -0.25615 -0.05984 0.00000 0.62915
|
|
99 6PZ 0.24073 -0.24587 -0.00139 0.00000 -0.58611
|
|
100 7PX 0.00000 0.00000 0.00000 0.08111 0.00000
|
|
101 7PY -0.73205 0.96977 0.21894 0.00000 -0.03524
|
|
102 7PZ -0.96101 0.84695 0.00363 0.00000 0.12449
|
|
103 8D 0 0.08004 -0.07270 -0.27440 0.00000 -0.52664
|
|
104 8D+1 0.00000 0.00000 0.00000 -0.64631 0.00000
|
|
105 8D-1 0.34231 -0.24411 0.37172 0.00000 0.33388
|
|
106 8D+2 -0.05941 0.26802 0.74128 0.00000 0.30598
|
|
107 8D-2 0.00000 0.00000 0.00000 0.56604 0.00000
|
|
108 9D 0 -0.11962 0.07071 0.15524 0.00000 0.00002
|
|
109 9D+1 0.00000 0.00000 0.00000 0.29828 0.00000
|
|
110 9D-1 -0.47022 0.33816 -0.22579 0.00000 -0.13201
|
|
111 9D+2 0.12438 -0.27574 -0.44782 0.00000 -0.38511
|
|
112 9D-2 0.00000 0.00000 0.00000 -0.40087 0.00000
|
|
113 10F 0 0.08099 0.02885 0.08951 0.00000 -0.18070
|
|
114 10F+1 0.00000 0.00000 0.00000 0.03831 0.00000
|
|
115 10F-1 -0.02385 -0.04162 -0.00431 0.00000 -0.16952
|
|
116 10F+2 0.00072 -0.00008 -0.02191 0.00000 -0.14900
|
|
117 10F-2 0.00000 0.00000 0.00000 -0.08477 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.11587 0.00000
|
|
119 10F-3 0.00428 -0.00093 -0.04465 0.00000 -0.14341
|
|
106 107 108 109 110
|
|
(B1)--V (B1)--V (A2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 8.34091 8.37021 8.37579 8.48656 8.53976
|
|
1 1 S 1S 0.00000 0.00000 0.00000 -0.00035 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.03643 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.00755 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 -0.23925 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.89678 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 0.67390 0.00000
|
|
7 7PX -0.03220 0.12836 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 -0.13645
|
|
9 7PZ 0.00000 0.00000 0.00000 -0.02029 0.00000
|
|
10 8PX -0.09751 0.41651 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.43365
|
|
12 8PZ 0.00000 0.00000 0.00000 -0.13150 0.00000
|
|
13 9PX 0.16830 -0.62500 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.75449
|
|
15 9PZ 0.00000 0.00000 0.00000 0.06811 0.00000
|
|
16 10PX -0.01528 0.02507 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 -0.81446
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.79883 0.00000
|
|
19 11PX -0.02824 0.09628 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.30271
|
|
21 11PZ 0.00000 0.00000 0.00000 -0.21946 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.39978 0.00000
|
|
23 12D+1 0.16537 -0.17618 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.81707
|
|
25 12D+2 0.00000 0.00000 0.00000 0.05221 0.00000
|
|
26 12D-2 0.00000 0.00000 0.07088 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 -0.38116 0.00000
|
|
28 13D+1 -0.09430 0.62284 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.29081
|
|
30 13D+2 0.00000 0.00000 0.00000 -0.33918 0.00000
|
|
31 13D-2 0.00000 0.00000 -0.74736 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.18211 0.00000
|
|
33 14D+1 0.01143 -0.18089 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 -0.06929
|
|
35 14D+2 0.00000 0.00000 0.00000 0.05792 0.00000
|
|
36 14D-2 0.00000 0.00000 0.20872 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.10770 0.00000
|
|
38 15F+1 -0.25943 -0.08176 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.84088
|
|
40 15F+2 0.00000 0.00000 0.00000 0.09679 0.00000
|
|
41 15F-2 0.00000 0.00000 0.27859 0.00000 0.00000
|
|
42 15F+3 -0.19365 0.07871 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.24574
|
|
44 16F 0 0.00000 0.00000 0.00000 0.26563 0.00000
|
|
45 16F+1 0.06992 -0.19299 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 -0.36658
|
|
47 16F+2 0.00000 0.00000 0.00000 0.17150 0.00000
|
|
48 16F-2 0.00000 0.00000 0.46784 0.00000 0.00000
|
|
49 16F+3 -0.05537 0.28497 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 -0.23763
|
|
51 17G 0 0.00000 0.00000 0.00000 -0.23654 0.00000
|
|
52 17G+1 0.14515 0.04798 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.68640
|
|
54 17G+2 0.00000 0.00000 0.00000 -0.01440 0.00000
|
|
55 17G-2 0.00000 0.00000 -0.41547 0.00000 0.00000
|
|
56 17G+3 0.13182 -0.42766 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.26341
|
|
58 17G+4 0.00000 0.00000 0.00000 0.04852 0.00000
|
|
59 17G-4 0.00000 0.00000 0.24810 0.00000 0.00000
|
|
60 2 H 1S 0.00000 0.00000 0.00000 0.03110 -0.11104
|
|
61 2S 0.00000 0.00000 0.00000 -0.10250 0.30884
|
|
62 3S 0.00000 0.00000 0.00000 -0.68991 0.93586
|
|
63 4S 0.00000 0.00000 0.00000 -0.11588 0.15579
|
|
64 5PX 0.14438 -0.98141 -1.00219 0.00000 0.00000
|
|
65 5PY 0.00000 0.00000 0.00000 0.57969 0.56494
|
|
66 5PZ 0.00000 0.00000 0.00000 0.51859 0.62237
|
|
67 6PX -0.18572 1.21161 1.26644 0.00000 0.00000
|
|
68 6PY 0.00000 0.00000 0.00000 -0.60959 -0.88639
|
|
69 6PZ 0.00000 0.00000 0.00000 -0.73830 -0.82835
|
|
70 7PX 0.06798 -0.33754 -0.20621 0.00000 0.00000
|
|
71 7PY 0.00000 0.00000 0.00000 0.59375 -0.30282
|
|
72 7PZ 0.00000 0.00000 0.00000 0.07992 0.18832
|
|
73 8D 0 0.00000 0.00000 0.00000 -0.61974 0.27648
|
|
74 8D+1 0.64473 0.38287 0.12711 0.00000 0.00000
|
|
75 8D-1 0.00000 0.00000 0.00000 -0.08838 0.37868
|
|
76 8D+2 0.00000 0.00000 0.00000 -0.21816 -0.35107
|
|
77 8D-2 0.59615 -0.25666 -0.40798 0.00000 0.00000
|
|
78 9D 0 0.00000 0.00000 0.00000 0.21139 -0.73934
|
|
79 9D+1 -0.48621 0.03811 0.23181 0.00000 0.00000
|
|
80 9D-1 0.00000 0.00000 0.00000 0.24093 -0.28780
|
|
81 9D+2 0.00000 0.00000 0.00000 0.04612 -0.03672
|
|
82 9D-2 -0.34695 -0.11462 -0.09726 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00000 0.00000 0.02189 -0.38323
|
|
84 10F+1 -0.16127 0.12035 0.11677 0.00000 0.00000
|
|
85 10F-1 0.00000 0.00000 0.00000 0.20384 0.24008
|
|
86 10F+2 0.00000 0.00000 0.00000 0.04662 -0.15696
|
|
87 10F-2 0.08122 -0.23809 -0.31640 0.00000 0.00000
|
|
88 10F+3 -0.05782 -0.18434 -0.15984 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.13756 0.04425
|
|
90 3 H 1S 0.00000 0.00000 0.00000 0.03110 0.11104
|
|
91 2S 0.00000 0.00000 0.00000 -0.10250 -0.30884
|
|
92 3S 0.00000 0.00000 0.00000 -0.68991 -0.93586
|
|
93 4S 0.00000 0.00000 0.00000 -0.11588 -0.15579
|
|
94 5PX 0.14438 -0.98141 1.00219 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 -0.57969 0.56494
|
|
96 5PZ 0.00000 0.00000 0.00000 0.51859 -0.62237
|
|
97 6PX -0.18572 1.21161 -1.26644 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.60959 -0.88639
|
|
99 6PZ 0.00000 0.00000 0.00000 -0.73830 0.82835
|
|
100 7PX 0.06798 -0.33754 0.20621 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 -0.59375 -0.30282
|
|
102 7PZ 0.00000 0.00000 0.00000 0.07992 -0.18832
|
|
103 8D 0 0.00000 0.00000 0.00000 -0.61974 -0.27648
|
|
104 8D+1 0.64473 0.38287 -0.12711 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.08838 0.37868
|
|
106 8D+2 0.00000 0.00000 0.00000 -0.21816 0.35107
|
|
107 8D-2 -0.59615 0.25666 -0.40798 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.21139 0.73934
|
|
109 9D+1 -0.48621 0.03811 -0.23181 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 -0.24093 -0.28780
|
|
111 9D+2 0.00000 0.00000 0.00000 0.04612 0.03672
|
|
112 9D-2 0.34695 0.11462 -0.09726 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.02189 0.38323
|
|
114 10F+1 -0.16127 0.12035 -0.11677 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 -0.20384 0.24008
|
|
116 10F+2 0.00000 0.00000 0.00000 0.04662 0.15696
|
|
117 10F-2 -0.08122 0.23809 -0.31640 0.00000 0.00000
|
|
118 10F+3 -0.05782 -0.18434 0.15984 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 -0.13756 0.04425
|
|
111 112 113 114 115
|
|
(A2)--V (B1)--V (B2)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 8.83048 8.88340 8.96474 8.99422 9.37037
|
|
1 1 S 1S 0.00000 0.00000 0.00000 0.00225 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.06913 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.02982 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.37834 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 -1.40276 0.00000
|
|
6 6S 0.00000 0.00000 0.00000 -0.32637 0.00000
|
|
7 7PX 0.00000 -0.13275 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.01245 0.00000 0.14925
|
|
9 7PZ 0.00000 0.00000 0.00000 0.03251 0.00000
|
|
10 8PX 0.00000 -0.36215 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00890 0.00000 0.13845
|
|
12 8PZ 0.00000 0.00000 0.00000 0.14770 0.00000
|
|
13 9PX 0.00000 0.53115 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.02392 0.00000 -1.37647
|
|
15 9PZ 0.00000 0.00000 0.00000 0.08377 0.00000
|
|
16 10PX 0.00000 1.12538 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 1.23002 0.00000 -3.49143
|
|
18 10PZ 0.00000 0.00000 0.00000 -0.47253 0.00000
|
|
19 11PX 0.00000 0.00756 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.12127 0.00000 -0.40048
|
|
21 11PZ 0.00000 0.00000 0.00000 0.02860 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.78217 0.00000
|
|
23 12D+1 0.00000 -0.46487 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -0.33707 0.00000 1.21485
|
|
25 12D+2 0.00000 0.00000 0.00000 0.56184 0.00000
|
|
26 12D-2 0.47562 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 1.45757 0.00000
|
|
28 13D+1 0.00000 -1.01615 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.02170 0.00000 1.25747
|
|
30 13D+2 0.00000 0.00000 0.00000 1.11140 0.00000
|
|
31 13D-2 0.97846 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 -0.36942 0.00000
|
|
33 14D+1 0.00000 0.20080 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 -0.02604 0.00000 0.34080
|
|
35 14D+2 0.00000 0.00000 0.00000 -0.17403 0.00000
|
|
36 14D-2 -0.18625 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 -1.02077 0.00000
|
|
38 15F+1 0.00000 0.39711 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.29527 0.00000 -0.10563
|
|
40 15F+2 0.00000 0.00000 0.00000 -0.47848 0.00000
|
|
41 15F-2 -0.75379 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 -0.46350 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.22155 0.00000 0.10973
|
|
44 16F 0 0.00000 0.00000 0.00000 -0.43234 0.00000
|
|
45 16F+1 0.00000 0.18624 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 -0.27404 0.00000 -0.17791
|
|
47 16F+2 0.00000 0.00000 0.00000 -0.29690 0.00000
|
|
48 16F-2 -0.38313 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 -0.27479 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.07432 0.00000 0.09924
|
|
51 17G 0 0.00000 0.00000 0.00000 0.32410 0.00000
|
|
52 17G+1 0.00000 -0.08143 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.23854 0.00000 -0.12349
|
|
54 17G+2 0.00000 0.00000 0.00000 -0.09460 0.00000
|
|
55 17G-2 0.33646 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.44508 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.03222 0.00000 0.08588
|
|
58 17G+4 0.00000 0.00000 0.00000 -0.20215 0.00000
|
|
59 17G-4 -0.21706 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 0.00000 -0.00480 -0.06989 0.02863
|
|
61 2S 0.00000 0.00000 0.07342 0.23954 -0.73500
|
|
62 3S 0.00000 0.00000 -0.63130 0.64203 4.58736
|
|
63 4S 0.00000 0.00000 -0.06219 0.05414 0.23611
|
|
64 5PX 0.42932 0.49921 0.00000 0.00000 0.00000
|
|
65 5PY 0.00000 0.00000 0.09489 -0.51974 0.46198
|
|
66 5PZ 0.00000 0.00000 0.10023 -0.62227 -0.50788
|
|
67 6PX -0.60718 -0.68968 0.00000 0.00000 0.00000
|
|
68 6PY 0.00000 0.00000 -0.11704 0.62910 -0.52967
|
|
69 6PZ 0.00000 0.00000 -0.06936 1.00869 0.70386
|
|
70 7PX -0.68030 -0.68626 0.00000 0.00000 0.00000
|
|
71 7PY 0.00000 0.00000 -0.22626 0.30020 -1.84326
|
|
72 7PZ 0.00000 0.00000 -0.67546 0.88583 1.64444
|
|
73 8D 0 0.00000 0.00000 0.71418 -0.61252 -0.08067
|
|
74 8D+1 0.63436 0.50980 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00000 0.00000 -0.34400 0.05262 0.67818
|
|
76 8D+2 0.00000 0.00000 0.49968 -0.28667 0.57771
|
|
77 8D-2 -0.58014 -0.65574 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00000 0.00000 -0.83119 1.17299 0.27593
|
|
79 9D+1 -0.85888 -0.77917 0.00000 0.00000 0.00000
|
|
80 9D-1 0.00000 0.00000 0.26525 -0.34714 -1.21767
|
|
81 9D+2 0.00000 0.00000 -0.53725 0.61952 -0.80489
|
|
82 9D-2 0.81947 0.94421 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00000 -0.16228 0.22080 -0.06546
|
|
84 10F+1 -0.15819 -0.15403 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 0.00000 0.21789 -0.49173 -0.25544
|
|
86 10F+2 0.00000 0.00000 -0.04021 0.06361 -0.22877
|
|
87 10F-2 0.36837 0.36550 0.00000 0.00000 0.00000
|
|
88 10F+3 0.20595 0.28320 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.15866 -0.21656 0.13977
|
|
90 3 H 1S 0.00000 0.00000 0.00480 -0.06989 -0.02863
|
|
91 2S 0.00000 0.00000 -0.07342 0.23954 0.73500
|
|
92 3S 0.00000 0.00000 0.63130 0.64203 -4.58736
|
|
93 4S 0.00000 0.00000 0.06219 0.05414 -0.23611
|
|
94 5PX -0.42932 0.49921 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.09489 0.51974 0.46198
|
|
96 5PZ 0.00000 0.00000 -0.10023 -0.62227 0.50788
|
|
97 6PX 0.60718 -0.68968 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 -0.11704 -0.62910 -0.52967
|
|
99 6PZ 0.00000 0.00000 0.06936 1.00869 -0.70386
|
|
100 7PX 0.68030 -0.68626 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 -0.22626 -0.30020 -1.84326
|
|
102 7PZ 0.00000 0.00000 0.67546 0.88583 -1.64444
|
|
103 8D 0 0.00000 0.00000 -0.71418 -0.61252 0.08067
|
|
104 8D+1 -0.63436 0.50980 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 -0.34400 -0.05262 0.67818
|
|
106 8D+2 0.00000 0.00000 -0.49968 -0.28667 -0.57771
|
|
107 8D-2 -0.58014 0.65574 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.83119 1.17299 -0.27593
|
|
109 9D+1 0.85888 -0.77917 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.26525 0.34714 -1.21767
|
|
111 9D+2 0.00000 0.00000 0.53725 0.61952 0.80489
|
|
112 9D-2 0.81947 -0.94421 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.16228 0.22080 0.06546
|
|
114 10F+1 0.15819 -0.15403 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.21789 0.49173 -0.25544
|
|
116 10F+2 0.00000 0.00000 0.04021 0.06361 0.22877
|
|
117 10F-2 0.36837 -0.36550 0.00000 0.00000 0.00000
|
|
118 10F+3 -0.20595 0.28320 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.15866 0.21656 0.13977
|
|
116 117 118 119
|
|
(A1)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 9.40545 10.48474 10.84226 19.80393
|
|
1 1 S 1S 0.01846 -0.04691 0.00000 0.68766
|
|
2 2S -0.03315 -0.36714 0.00000 4.32208
|
|
3 3S 0.23987 -0.65103 0.00000 7.11006
|
|
4 4S -0.67659 -5.59728 0.00000 7.36371
|
|
5 5S 5.01723 12.40175 0.00000 -6.10284
|
|
6 6S 2.56032 3.75863 0.00000 -1.72566
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 -0.64933 0.00000
|
|
9 7PZ 0.11541 0.57439 0.00000 0.20596
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 -1.58544 0.00000
|
|
12 8PZ 0.07157 1.43088 0.00000 0.43065
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 3.18465 0.00000
|
|
15 9PZ -1.13236 -2.66690 0.00000 -1.71492
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 6.43844 0.00000
|
|
18 10PZ -3.07574 -6.56385 0.00000 3.52534
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.43290 0.00000
|
|
21 11PZ -0.48125 -0.61421 0.00000 0.28430
|
|
22 12D 0 0.44874 0.71760 0.00000 -0.58933
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 -2.33628 0.00000
|
|
25 12D+2 -0.52121 -1.37658 0.00000 0.91284
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.44118 1.14796 0.00000 -0.12298
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 -4.60844 0.00000
|
|
30 13D+2 -0.39720 -2.33109 0.00000 0.10918
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.04026 -0.14193 0.00000 0.12118
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.52624 0.00000
|
|
35 14D+2 -0.20923 0.31284 0.00000 -0.21045
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 -0.11334 0.43044 0.00000 -0.12189
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 1.20760 0.00000
|
|
40 15F+2 0.08787 1.49185 0.00000 -0.76472
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 -0.56806 0.00000
|
|
44 16F 0 -0.01598 0.32218 0.00000 0.09335
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 1.04802 0.00000
|
|
47 16F+2 0.10731 1.08267 0.00000 0.32830
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 -0.50586 0.00000
|
|
51 17G 0 0.17400 -0.50863 0.00000 0.01539
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 -0.20898 0.00000
|
|
54 17G+2 0.17382 -0.83417 0.00000 0.09380
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.63651 0.00000
|
|
58 17G+4 -0.08023 0.24067 0.00000 -0.02646
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.01293 1.10326 1.11981 0.09140
|
|
61 2S 0.69097 -2.37556 -2.31957 0.06732
|
|
62 3S -4.05059 -6.22778 -6.06752 2.57692
|
|
63 4S -0.31609 -0.29319 -0.06503 0.15399
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY -0.54397 -0.72857 -0.74381 -0.11587
|
|
66 5PZ 0.40900 0.68232 0.71076 0.14064
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY 0.65771 2.13375 2.26472 0.14471
|
|
69 6PZ -0.42695 -2.08054 -2.08323 -0.18491
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY 1.66071 1.87486 1.75538 -0.79042
|
|
72 7PZ -1.38367 -1.71767 -1.75610 0.60797
|
|
73 8D 0 0.16176 -0.10039 -0.01248 0.00058
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 -0.79759 0.27222 0.23278 0.00125
|
|
76 8D+2 -0.39339 0.09714 0.18798 0.02370
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 -0.17943 -0.21484 -0.31146 -0.09925
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 1.18311 0.98616 1.13554 0.30676
|
|
81 9D+2 0.69294 0.55010 0.54540 0.07571
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.07952 0.09525 0.07202 0.05860
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.11994 0.19891 0.24144 0.18629
|
|
86 10F+2 0.26476 0.21702 0.29553 0.19936
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 -0.13822 -0.11080 -0.09968 -0.07090
|
|
90 3 H 1S -0.01293 1.10326 -1.11981 0.09140
|
|
91 2S 0.69097 -2.37556 2.31957 0.06732
|
|
92 3S -4.05059 -6.22778 6.06752 2.57692
|
|
93 4S -0.31609 -0.29319 0.06503 0.15399
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.54397 0.72857 -0.74381 0.11587
|
|
96 5PZ 0.40900 0.68232 -0.71076 0.14064
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY -0.65771 -2.13375 2.26472 -0.14471
|
|
99 6PZ -0.42695 -2.08054 2.08323 -0.18491
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY -1.66071 -1.87486 1.75538 0.79042
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|
102 7PZ -1.38367 -1.71767 1.75610 0.60797
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103 8D 0 0.16176 -0.10039 0.01248 0.00058
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.79759 -0.27222 0.23278 -0.00125
|
|
106 8D+2 -0.39339 0.09714 -0.18798 0.02370
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000
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108 9D 0 -0.17943 -0.21484 0.31146 -0.09925
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|
109 9D+1 0.00000 0.00000 0.00000 0.00000
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110 9D-1 -1.18311 -0.98616 1.13554 -0.30676
|
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111 9D+2 0.69294 0.55010 -0.54540 0.07571
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|
112 9D-2 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.07952 0.09525 -0.07202 0.05860
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 -0.11994 -0.19891 0.24144 -0.18629
|
|
116 10F+2 0.26476 0.21702 -0.29553 0.19936
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.13822 0.11080 -0.09968 0.07090
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08326
|
|
2 2S -0.14728 0.24497
|
|
3 3S 0.18472 -0.32721 0.48736
|
|
4 4S 0.00561 -0.01578 0.07542 0.05984
|
|
5 5S 0.05231 -0.09915 0.26539 0.15038 0.39288
|
|
6 6S 0.02213 -0.04286 0.11905 0.07041 0.18500
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00322 0.00718 -0.01849 -0.01436 -0.03267
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00043 -0.00071 0.00174 0.00052 0.00234
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00502 -0.00982 0.02819 0.01839 0.05150
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00586 -0.01273 0.03979 0.02735 0.07498
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00407 -0.00814 0.02330 0.01471 0.03996
|
|
22 12D 0 -0.00005 0.00026 -0.00115 -0.00096 -0.00263
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|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00017 -0.00059 0.00236 0.00185 0.00494
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|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
27 13D 0 0.00022 -0.00037 0.00078 0.00026 0.00056
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|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
30 13D+2 -0.00086 0.00156 -0.00336 -0.00137 -0.00343
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|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
32 14D 0 -0.00009 0.00016 -0.00038 -0.00024 -0.00077
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|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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35 14D+2 0.00025 -0.00043 0.00053 0.00006 0.00047
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|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
37 15F 0 0.00021 -0.00037 0.00088 0.00044 0.00116
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38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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|
40 15F+2 0.00056 -0.00090 0.00194 0.00081 0.00209
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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|
44 16F 0 0.00009 -0.00019 0.00051 0.00028 0.00070
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00019 -0.00043 0.00113 0.00059 0.00145
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 -0.00010 0.00019 -0.00046 -0.00023 -0.00060
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 -0.00016 0.00030 -0.00072 -0.00036 -0.00094
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00005 -0.00009 0.00020 0.00009 0.00023
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00119 -0.00227 0.00611 0.00325 0.00790
|
|
61 2S 0.00300 -0.00570 0.01563 0.00843 0.02039
|
|
62 3S 0.00033 -0.00113 0.00527 0.00316 0.00538
|
|
63 4S -0.00067 0.00134 -0.00394 -0.00265 -0.00748
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY -0.00013 0.00025 -0.00066 -0.00035 -0.00089
|
|
66 5PZ 0.00016 -0.00032 0.00084 0.00047 0.00121
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY -0.00021 0.00039 -0.00127 -0.00078 -0.00182
|
|
69 6PZ 0.00030 -0.00057 0.00184 0.00117 0.00293
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY 0.00033 -0.00042 0.00031 -0.00016 -0.00005
|
|
72 7PZ 0.00006 -0.00032 0.00174 0.00143 0.00351
|
|
73 8D 0 0.00002 -0.00004 0.00011 0.00006 0.00017
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|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 -0.00005 0.00008 -0.00025 -0.00015 -0.00037
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|
76 8D+2 -0.00003 0.00004 -0.00013 -0.00007 -0.00018
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00002 -0.00004 0.00019 0.00015 0.00039
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 -0.00003 0.00001 -0.00018 -0.00017 -0.00038
|
|
81 9D+2 0.00003 -0.00007 0.00013 0.00006 0.00021
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 -0.00001 0.00000 -0.00002 -0.00003 -0.00007
|
|
86 10F+2 -0.00001 0.00000 -0.00003 -0.00003 -0.00006
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00001 0.00001 0.00001
|
|
90 3 H 1S 0.00119 -0.00227 0.00611 0.00325 0.00790
|
|
91 2S 0.00300 -0.00570 0.01563 0.00843 0.02039
|
|
92 3S 0.00033 -0.00113 0.00527 0.00316 0.00538
|
|
93 4S -0.00067 0.00134 -0.00394 -0.00265 -0.00748
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00013 -0.00025 0.00066 0.00035 0.00089
|
|
96 5PZ 0.00016 -0.00032 0.00084 0.00047 0.00121
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00021 -0.00039 0.00127 0.00078 0.00182
|
|
99 6PZ 0.00030 -0.00057 0.00184 0.00117 0.00293
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY -0.00033 0.00042 -0.00031 0.00016 0.00005
|
|
102 7PZ 0.00006 -0.00032 0.00174 0.00143 0.00351
|
|
103 8D 0 0.00002 -0.00004 0.00011 0.00006 0.00017
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00005 -0.00008 0.00025 0.00015 0.00037
|
|
106 8D+2 -0.00003 0.00004 -0.00013 -0.00007 -0.00018
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00002 -0.00004 0.00019 0.00015 0.00039
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00003 -0.00001 0.00018 0.00017 0.00038
|
|
111 9D+2 0.00003 -0.00007 0.00013 0.00006 0.00021
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00001 0.00000 0.00002 0.00003 0.00007
|
|
116 10F+2 -0.00001 0.00000 -0.00003 -0.00003 -0.00006
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 -0.00001 -0.00001 -0.00001
|
|
6 7 8 9 10
|
|
6 6S 0.10516
|
|
7 7PX 0.00000 1.01063
|
|
8 7PY 0.00000 0.00000 0.98753
|
|
9 7PZ -0.04157 0.00000 0.00000 0.99606
|
|
10 8PX 0.00000 0.11374 0.00000 0.00000 0.01398
|
|
11 8PY 0.00000 0.00000 0.11700 0.00000 0.00000
|
|
12 8PZ 0.00141 0.00000 0.00000 0.11577 0.00000
|
|
13 9PX 0.00000 -0.06582 0.00000 0.00000 0.00405
|
|
14 9PY 0.00000 0.00000 -0.03189 0.00000 0.00000
|
|
15 9PZ 0.06101 0.00000 0.00000 -0.04366 0.00000
|
|
16 10PX 0.00000 -0.11540 0.00000 0.00000 0.00324
|
|
17 10PY 0.00000 0.00000 -0.05471 0.00000 0.00000
|
|
18 10PZ 0.08102 0.00000 0.00000 -0.07560 0.00000
|
|
19 11PX 0.00000 -0.06843 0.00000 0.00000 0.00200
|
|
20 11PY 0.00000 0.00000 -0.01344 0.00000 0.00000
|
|
21 11PZ 0.03679 0.00000 0.00000 -0.02999 0.00000
|
|
22 12D 0 -0.00313 0.00000 0.00000 0.00321 0.00000
|
|
23 12D+1 0.00000 0.00282 0.00000 0.00000 -0.00010
|
|
24 12D-1 0.00000 0.00000 0.00621 0.00000 0.00000
|
|
25 12D+2 0.00483 0.00000 0.00000 -0.00441 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00137 0.00000 0.00000 0.00343 0.00000
|
|
28 13D+1 0.00000 0.00177 0.00000 0.00000 0.00006
|
|
29 13D-1 0.00000 0.00000 0.00964 0.00000 0.00000
|
|
30 13D+2 0.00121 0.00000 0.00000 -0.00342 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00167 0.00000 0.00000 0.00067 0.00000
|
|
33 14D+1 0.00000 -0.00002 0.00000 0.00000 -0.00016
|
|
34 14D-1 0.00000 0.00000 0.00601 0.00000 0.00000
|
|
35 14D+2 0.00230 0.00000 0.00000 -0.00335 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00056 0.00000 0.00000 -0.00034 0.00000
|
|
38 15F+1 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
40 15F+2 -0.00010 0.00000 0.00000 0.00168 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00184 0.00000 0.00000 -0.00002
|
|
43 15F-3 0.00000 0.00000 0.00103 0.00000 0.00000
|
|
44 16F 0 0.00013 0.00000 0.00000 0.00019 0.00000
|
|
45 16F+1 0.00000 -0.00015 0.00000 0.00000 0.00002
|
|
46 16F-1 0.00000 0.00000 -0.00127 0.00000 0.00000
|
|
47 16F+2 -0.00037 0.00000 0.00000 0.00096 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00024 0.00000 0.00000 -0.00006
|
|
50 16F-3 0.00000 0.00000 0.00050 0.00000 0.00000
|
|
51 17G 0 -0.00021 0.00000 0.00000 0.00002 0.00000
|
|
52 17G+1 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
54 17G+2 -0.00023 0.00000 0.00000 -0.00024 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 -0.00025 0.00000 0.00000
|
|
58 17G+4 0.00001 0.00000 0.00000 0.00008 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S -0.00217 0.00000 -0.00912 0.00791 0.00000
|
|
61 2S -0.00604 0.00000 -0.02467 0.02104 0.00000
|
|
62 3S -0.02220 0.00000 -0.03967 0.03499 0.00000
|
|
63 4S -0.00960 0.00000 -0.01310 0.00952 0.00000
|
|
64 5PX 0.00000 -0.00054 0.00000 0.00000 0.00002
|
|
65 5PY -0.00008 0.00000 0.00023 -0.00038 0.00000
|
|
66 5PZ 0.00044 0.00000 -0.00042 -0.00002 0.00000
|
|
67 6PX 0.00000 -0.00168 0.00000 0.00000 0.00006
|
|
68 6PY 0.00075 0.00000 0.00147 -0.00204 0.00000
|
|
69 6PZ 0.00056 0.00000 -0.00218 0.00107 0.00000
|
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70 7PX 0.00000 -0.00459 0.00000 0.00000 0.00015
|
|
71 7PY 0.00216 0.00000 0.00186 -0.00279 0.00000
|
|
72 7PZ 0.00111 0.00000 -0.00328 0.00040 0.00000
|
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73 8D 0 0.00010 0.00000 -0.00006 -0.00006 0.00000
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74 8D+1 0.00000 -0.00011 0.00000 0.00000 0.00000
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75 8D-1 -0.00008 0.00000 0.00012 -0.00005 0.00000
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76 8D+2 -0.00001 0.00000 0.00003 -0.00007 0.00000
|
|
77 8D-2 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00027 0.00000 -0.00037 0.00006 0.00000
|
|
79 9D+1 0.00000 -0.00053 0.00000 0.00000 0.00002
|
|
80 9D-1 0.00013 0.00000 0.00049 -0.00049 0.00000
|
|
81 9D+2 0.00049 0.00000 0.00014 -0.00044 0.00000
|
|
82 9D-2 0.00000 0.00055 0.00000 0.00000 -0.00003
|
|
83 10F 0 0.00003 0.00000 -0.00004 -0.00001 0.00000
|
|
84 10F+1 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
85 10F-1 -0.00005 0.00000 0.00001 -0.00003 0.00000
|
|
86 10F+2 0.00001 0.00000 -0.00002 -0.00005 0.00000
|
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87 10F-2 0.00000 0.00010 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00006 0.00000 0.00000 0.00000
|
|
89 10F-3 -0.00003 0.00000 0.00002 0.00003 0.00000
|
|
90 3 H 1S -0.00217 0.00000 0.00912 0.00791 0.00000
|
|
91 2S -0.00604 0.00000 0.02467 0.02104 0.00000
|
|
92 3S -0.02220 0.00000 0.03967 0.03499 0.00000
|
|
93 4S -0.00960 0.00000 0.01310 0.00952 0.00000
|
|
94 5PX 0.00000 -0.00054 0.00000 0.00000 0.00002
|
|
95 5PY 0.00008 0.00000 0.00023 0.00038 0.00000
|
|
96 5PZ 0.00044 0.00000 0.00042 -0.00002 0.00000
|
|
97 6PX 0.00000 -0.00168 0.00000 0.00000 0.00006
|
|
98 6PY -0.00075 0.00000 0.00147 0.00204 0.00000
|
|
99 6PZ 0.00056 0.00000 0.00218 0.00107 0.00000
|
|
100 7PX 0.00000 -0.00459 0.00000 0.00000 0.00015
|
|
101 7PY -0.00216 0.00000 0.00186 0.00279 0.00000
|
|
102 7PZ 0.00111 0.00000 0.00328 0.00040 0.00000
|
|
103 8D 0 0.00010 0.00000 0.00006 -0.00006 0.00000
|
|
104 8D+1 0.00000 -0.00011 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00008 0.00000 0.00012 0.00005 0.00000
|
|
106 8D+2 -0.00001 0.00000 -0.00003 -0.00007 0.00000
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|
107 8D-2 0.00000 -0.00011 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00027 0.00000 0.00037 0.00006 0.00000
|
|
109 9D+1 0.00000 -0.00053 0.00000 0.00000 0.00002
|
|
110 9D-1 -0.00013 0.00000 0.00049 0.00049 0.00000
|
|
111 9D+2 0.00049 0.00000 -0.00014 -0.00044 0.00000
|
|
112 9D-2 0.00000 -0.00055 0.00000 0.00000 0.00003
|
|
113 10F 0 0.00003 0.00000 0.00004 -0.00001 0.00000
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|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00001 0.00103
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00098
|
|
100 7PX 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
101 7PY -0.00001 0.00000 0.00000 0.00001 0.00138
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00027
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00017
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 2S 0.03334
|
|
92 3S 0.05289 0.08588
|
|
93 4S 0.01465 0.02449 0.00729
|
|
94 5PX 0.00000 0.00000 0.00000 0.00001
|
|
95 5PY 0.00054 0.00081 0.00020 0.00000 0.00001
|
|
96 5PZ 0.00053 0.00078 0.00020 0.00000 0.00001
|
|
97 6PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
98 6PY 0.00278 0.00438 0.00118 0.00000 0.00005
|
|
99 6PZ 0.00266 0.00415 0.00116 0.00000 0.00004
|
|
100 7PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
101 7PY 0.00371 0.00603 0.00168 0.00000 0.00006
|
|
102 7PZ 0.00357 0.00564 0.00163 0.00000 0.00005
|
|
103 8D 0 0.00006 0.00009 0.00003 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00026 0.00039 0.00011 0.00000 0.00000
|
|
106 8D+2 -0.00013 -0.00020 -0.00005 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00022 0.00034 0.00011 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
110 9D-1 0.00072 0.00115 0.00032 0.00000 0.00001
|
|
111 9D+2 -0.00046 -0.00076 -0.00021 0.00000 -0.00001
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
113 10F 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
116 10F+2 -0.00002 -0.00002 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 5PZ 0.00001
|
|
97 6PX 0.00000 0.00006
|
|
98 6PY 0.00004 0.00000 0.00024
|
|
99 6PZ 0.00005 0.00000 0.00021 0.00023
|
|
100 7PX 0.00000 0.00015 0.00000 0.00000 0.00040
|
|
101 7PY 0.00005 0.00000 0.00032 0.00027 0.00000
|
|
102 7PZ 0.00007 0.00000 0.00027 0.00033 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
105 8D-1 0.00000 0.00000 0.00002 0.00002 0.00000
|
|
106 8D+2 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
108 9D 0 0.00001 0.00000 0.00001 0.00003 0.00000
|
|
109 9D+1 0.00000 0.00002 0.00000 0.00000 0.00005
|
|
110 9D-1 0.00001 0.00000 0.00006 0.00006 0.00000
|
|
111 9D+2 0.00000 0.00000 -0.00004 -0.00003 0.00000
|
|
112 9D-2 0.00000 0.00002 0.00000 0.00000 0.00005
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 7PY 0.00044
|
|
102 7PZ 0.00035 0.00050
|
|
103 8D 0 0.00000 0.00001 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00003 0.00003 0.00000 0.00000 0.00000
|
|
106 8D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00002 0.00004 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00008 0.00008 0.00000 0.00000 0.00001
|
|
111 9D+2 -0.00006 -0.00003 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 8D+2 0.00000
|
|
107 8D-2 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00001
|
|
110 9D-1 0.00000 0.00000 0.00001 0.00000 0.00002
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 9D+2 0.00001
|
|
112 9D-2 0.00000 0.00001
|
|
113 10F 0 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119
|
|
116 10F+2 0.00000
|
|
117 10F-2 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 S 1S 1.08326
|
|
2 2S -0.14728 0.24497
|
|
3 3S 0.18472 -0.32721 0.48736
|
|
4 4S 0.00561 -0.01578 0.07542 0.05984
|
|
5 5S 0.05231 -0.09915 0.26539 0.15038 0.39288
|
|
6 6S 0.02213 -0.04286 0.11905 0.07041 0.18500
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ -0.00322 0.00718 -0.01849 -0.01436 -0.03267
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00043 -0.00071 0.00174 0.00052 0.00234
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00502 -0.00982 0.02819 0.01839 0.05150
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00586 -0.01273 0.03979 0.02735 0.07498
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00407 -0.00814 0.02330 0.01471 0.03996
|
|
22 12D 0 -0.00005 0.00026 -0.00115 -0.00096 -0.00263
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00017 -0.00059 0.00236 0.00185 0.00494
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00022 -0.00037 0.00078 0.00026 0.00056
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 -0.00086 0.00156 -0.00336 -0.00137 -0.00343
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00009 0.00016 -0.00038 -0.00024 -0.00077
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00025 -0.00043 0.00053 0.00006 0.00047
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00021 -0.00037 0.00088 0.00044 0.00116
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00056 -0.00090 0.00194 0.00081 0.00209
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00009 -0.00019 0.00051 0.00028 0.00070
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00019 -0.00043 0.00113 0.00059 0.00145
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 -0.00010 0.00019 -0.00046 -0.00023 -0.00060
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 -0.00016 0.00030 -0.00072 -0.00036 -0.00094
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00005 -0.00009 0.00020 0.00009 0.00023
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00119 -0.00227 0.00611 0.00325 0.00790
|
|
61 2S 0.00300 -0.00570 0.01563 0.00843 0.02039
|
|
62 3S 0.00033 -0.00113 0.00527 0.00316 0.00538
|
|
63 4S -0.00067 0.00134 -0.00394 -0.00265 -0.00748
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY -0.00013 0.00025 -0.00066 -0.00035 -0.00089
|
|
66 5PZ 0.00016 -0.00032 0.00084 0.00047 0.00121
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY -0.00021 0.00039 -0.00127 -0.00078 -0.00182
|
|
69 6PZ 0.00030 -0.00057 0.00184 0.00117 0.00293
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY 0.00033 -0.00042 0.00031 -0.00016 -0.00005
|
|
72 7PZ 0.00006 -0.00032 0.00174 0.00143 0.00351
|
|
73 8D 0 0.00002 -0.00004 0.00011 0.00006 0.00017
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 -0.00005 0.00008 -0.00025 -0.00015 -0.00037
|
|
76 8D+2 -0.00003 0.00004 -0.00013 -0.00007 -0.00018
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00002 -0.00004 0.00019 0.00015 0.00039
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 -0.00003 0.00001 -0.00018 -0.00017 -0.00038
|
|
81 9D+2 0.00003 -0.00007 0.00013 0.00006 0.00021
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 -0.00001 0.00000 -0.00002 -0.00003 -0.00007
|
|
86 10F+2 -0.00001 0.00000 -0.00003 -0.00003 -0.00006
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00001 0.00001 0.00001
|
|
90 3 H 1S 0.00119 -0.00227 0.00611 0.00325 0.00790
|
|
91 2S 0.00300 -0.00570 0.01563 0.00843 0.02039
|
|
92 3S 0.00033 -0.00113 0.00527 0.00316 0.00538
|
|
93 4S -0.00067 0.00134 -0.00394 -0.00265 -0.00748
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00013 -0.00025 0.00066 0.00035 0.00089
|
|
96 5PZ 0.00016 -0.00032 0.00084 0.00047 0.00121
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00021 -0.00039 0.00127 0.00078 0.00182
|
|
99 6PZ 0.00030 -0.00057 0.00184 0.00117 0.00293
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY -0.00033 0.00042 -0.00031 0.00016 0.00005
|
|
102 7PZ 0.00006 -0.00032 0.00174 0.00143 0.00351
|
|
103 8D 0 0.00002 -0.00004 0.00011 0.00006 0.00017
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00005 -0.00008 0.00025 0.00015 0.00037
|
|
106 8D+2 -0.00003 0.00004 -0.00013 -0.00007 -0.00018
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00002 -0.00004 0.00019 0.00015 0.00039
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00003 -0.00001 0.00018 0.00017 0.00038
|
|
111 9D+2 0.00003 -0.00007 0.00013 0.00006 0.00021
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00001 0.00000 0.00002 0.00003 0.00007
|
|
116 10F+2 -0.00001 0.00000 -0.00003 -0.00003 -0.00006
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 -0.00001 -0.00001 -0.00001
|
|
6 7 8 9 10
|
|
6 6S 0.10516
|
|
7 7PX 0.00000 1.01063
|
|
8 7PY 0.00000 0.00000 0.98753
|
|
9 7PZ -0.04157 0.00000 0.00000 0.99606
|
|
10 8PX 0.00000 0.11374 0.00000 0.00000 0.01398
|
|
11 8PY 0.00000 0.00000 0.11700 0.00000 0.00000
|
|
12 8PZ 0.00141 0.00000 0.00000 0.11577 0.00000
|
|
13 9PX 0.00000 -0.06582 0.00000 0.00000 0.00405
|
|
14 9PY 0.00000 0.00000 -0.03189 0.00000 0.00000
|
|
15 9PZ 0.06101 0.00000 0.00000 -0.04366 0.00000
|
|
16 10PX 0.00000 -0.11540 0.00000 0.00000 0.00324
|
|
17 10PY 0.00000 0.00000 -0.05471 0.00000 0.00000
|
|
18 10PZ 0.08102 0.00000 0.00000 -0.07560 0.00000
|
|
19 11PX 0.00000 -0.06843 0.00000 0.00000 0.00200
|
|
20 11PY 0.00000 0.00000 -0.01344 0.00000 0.00000
|
|
21 11PZ 0.03679 0.00000 0.00000 -0.02999 0.00000
|
|
22 12D 0 -0.00313 0.00000 0.00000 0.00321 0.00000
|
|
23 12D+1 0.00000 0.00282 0.00000 0.00000 -0.00010
|
|
24 12D-1 0.00000 0.00000 0.00621 0.00000 0.00000
|
|
25 12D+2 0.00483 0.00000 0.00000 -0.00441 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 -0.00137 0.00000 0.00000 0.00343 0.00000
|
|
28 13D+1 0.00000 0.00177 0.00000 0.00000 0.00006
|
|
29 13D-1 0.00000 0.00000 0.00964 0.00000 0.00000
|
|
30 13D+2 0.00121 0.00000 0.00000 -0.00342 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 -0.00167 0.00000 0.00000 0.00067 0.00000
|
|
33 14D+1 0.00000 -0.00002 0.00000 0.00000 -0.00016
|
|
34 14D-1 0.00000 0.00000 0.00601 0.00000 0.00000
|
|
35 14D+2 0.00230 0.00000 0.00000 -0.00335 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00056 0.00000 0.00000 -0.00034 0.00000
|
|
38 15F+1 0.00000 -0.00086 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 -0.00058 0.00000 0.00000
|
|
40 15F+2 -0.00010 0.00000 0.00000 0.00168 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00184 0.00000 0.00000 -0.00002
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90 3 H 1S -0.00001 0.00000 -0.00012 0.00000 0.00005
|
|
91 2S -0.00002 0.00000 -0.00032 0.00000 0.00015
|
|
92 3S -0.00001 0.00000 -0.00056 0.00000 0.00029
|
|
93 4S 0.00001 0.00000 -0.00018 0.00000 0.00013
|
|
94 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
98 6PY 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 -0.00003 0.00000 0.00002
|
|
100 7PX 0.00000 -0.00001 0.00000 0.00005 0.00000
|
|
101 7PY 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 -0.00004 0.00000 0.00005
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
110 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 9D+2 0.00001
|
|
82 9D-2 0.00000 0.00001
|
|
83 10F 0 0.00000 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 3 H 1S -0.00007 0.00000 -0.00002 0.00000 0.00001
|
|
91 2S -0.00019 0.00000 -0.00004 0.00000 0.00002
|
|
92 3S -0.00030 0.00000 -0.00007 0.00000 0.00003
|
|
93 4S -0.00006 0.00000 -0.00002 0.00000 0.00001
|
|
94 5PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
95 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
98 6PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
101 7PY -0.00003 0.00000 -0.00001 0.00000 0.00000
|
|
102 7PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 10F+2 0.00000
|
|
87 10F-2 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
90 3 H 1S -0.00002 0.00000 0.00000 0.00002 0.00457
|
|
91 2S -0.00005 0.00000 0.00000 0.00006 0.01234
|
|
92 3S -0.00008 0.00000 0.00000 0.00009 0.01954
|
|
93 4S -0.00002 0.00000 0.00000 0.00002 0.00539
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00020
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00019
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00001 0.00103
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00098
|
|
100 7PX 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
101 7PY -0.00001 0.00000 0.00000 0.00001 0.00138
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00131
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00010
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00005
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00027
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00017
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 2S 0.03334
|
|
92 3S 0.05289 0.08588
|
|
93 4S 0.01465 0.02449 0.00729
|
|
94 5PX 0.00000 0.00000 0.00000 0.00001
|
|
95 5PY 0.00054 0.00081 0.00020 0.00000 0.00001
|
|
96 5PZ 0.00053 0.00078 0.00020 0.00000 0.00001
|
|
97 6PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
98 6PY 0.00278 0.00438 0.00118 0.00000 0.00005
|
|
99 6PZ 0.00266 0.00415 0.00116 0.00000 0.00004
|
|
100 7PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
101 7PY 0.00371 0.00603 0.00168 0.00000 0.00006
|
|
102 7PZ 0.00357 0.00564 0.00163 0.00000 0.00005
|
|
103 8D 0 0.00006 0.00009 0.00003 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00026 0.00039 0.00011 0.00000 0.00000
|
|
106 8D+2 -0.00013 -0.00020 -0.00005 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00022 0.00034 0.00011 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
110 9D-1 0.00072 0.00115 0.00032 0.00000 0.00001
|
|
111 9D+2 -0.00046 -0.00076 -0.00021 0.00000 -0.00001
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
113 10F 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
116 10F+2 -0.00002 -0.00002 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 5PZ 0.00001
|
|
97 6PX 0.00000 0.00006
|
|
98 6PY 0.00004 0.00000 0.00024
|
|
99 6PZ 0.00005 0.00000 0.00021 0.00023
|
|
100 7PX 0.00000 0.00015 0.00000 0.00000 0.00040
|
|
101 7PY 0.00005 0.00000 0.00032 0.00027 0.00000
|
|
102 7PZ 0.00007 0.00000 0.00027 0.00033 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
105 8D-1 0.00000 0.00000 0.00002 0.00002 0.00000
|
|
106 8D+2 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
108 9D 0 0.00001 0.00000 0.00001 0.00003 0.00000
|
|
109 9D+1 0.00000 0.00002 0.00000 0.00000 0.00005
|
|
110 9D-1 0.00001 0.00000 0.00006 0.00006 0.00000
|
|
111 9D+2 0.00000 0.00000 -0.00004 -0.00003 0.00000
|
|
112 9D-2 0.00000 0.00002 0.00000 0.00000 0.00005
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 7PY 0.00044
|
|
102 7PZ 0.00035 0.00050
|
|
103 8D 0 0.00000 0.00001 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00003 0.00003 0.00000 0.00000 0.00000
|
|
106 8D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00002 0.00004 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00008 0.00008 0.00000 0.00000 0.00001
|
|
111 9D+2 -0.00006 -0.00003 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 8D+2 0.00000
|
|
107 8D-2 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00001
|
|
110 9D-1 0.00000 0.00000 0.00001 0.00000 0.00002
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 9D+2 0.00001
|
|
112 9D-2 0.00000 0.00001
|
|
113 10F 0 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119
|
|
116 10F+2 0.00000
|
|
117 10F-2 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 S 1S 2.16653
|
|
2 2S -0.06531 0.48994
|
|
3 3S -0.11187 0.60075 0.97472
|
|
4 4S 0.00132 -0.01687 -0.11363 0.11968
|
|
5 5S 0.00699 -0.06558 -0.27105 0.26905 0.78577
|
|
6 6S 0.00152 -0.01530 -0.06930 0.08757 0.31975
|
|
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 17G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
58 17G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.00000 0.00000 -0.00001 0.00015 0.00119
|
|
61 2S 0.00001 -0.00009 -0.00061 0.00172 0.00863
|
|
62 3S 0.00001 -0.00014 -0.00115 0.00168 0.00446
|
|
63 4S -0.00002 0.00022 0.00110 -0.00172 -0.00756
|
|
64 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 5PY 0.00000 0.00000 0.00000 0.00003 0.00011
|
|
66 5PZ 0.00000 0.00000 0.00000 0.00003 0.00014
|
|
67 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 6PY 0.00000 -0.00001 -0.00011 0.00022 0.00064
|
|
69 6PZ 0.00000 -0.00002 -0.00015 0.00031 0.00098
|
|
70 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 7PY -0.00001 0.00009 0.00011 0.00011 0.00004
|
|
72 7PZ 0.00000 -0.00006 -0.00057 0.00092 0.00260
|
|
73 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 8D-1 0.00000 0.00000 0.00000 0.00001 0.00003
|
|
76 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
77 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D 0 0.00000 0.00000 -0.00001 0.00002 0.00004
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 9D-1 0.00000 0.00000 -0.00005 0.00008 0.00014
|
|
81 9D+2 0.00000 0.00001 0.00002 -0.00002 -0.00004
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 3 H 1S 0.00000 0.00000 -0.00001 0.00015 0.00119
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78 9D 0 0.00000 0.00000 0.00001
|
|
79 9D+1 0.00000 0.00000 0.00000 0.00001
|
|
80 9D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
81 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 2S 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
92 3S 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
93 4S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 9D+2 0.00002
|
|
82 9D-2 0.00000 0.00001
|
|
83 10F 0 0.00000 0.00000 0.00000
|
|
84 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 2S 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
92 3S 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
93 4S 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
101 7PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 10F+2 0.00000
|
|
87 10F-2 0.00000 0.00000
|
|
88 10F+3 0.00000 0.00000 0.00000
|
|
89 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
90 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00913
|
|
91 2S 0.00000 0.00000 0.00000 0.00000 0.01757
|
|
92 3S 0.00000 0.00000 0.00000 0.00000 0.01500
|
|
93 4S 0.00000 0.00000 0.00000 0.00000 0.00203
|
|
94 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 2S 0.06668
|
|
92 3S 0.08429 0.17175
|
|
93 4S 0.01373 0.04012 0.01458
|
|
94 5PX 0.00000 0.00000 0.00000 0.00001
|
|
95 5PY 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
96 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 6PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
98 6PY 0.00000 0.00000 0.00000 0.00000 0.00007
|
|
99 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 7PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
101 7PY 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
102 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 5PZ 0.00002
|
|
97 6PX 0.00000 0.00011
|
|
98 6PY 0.00000 0.00000 0.00048
|
|
99 6PZ 0.00007 0.00000 0.00000 0.00046
|
|
100 7PX 0.00000 0.00021 0.00000 0.00000 0.00079
|
|
101 7PY 0.00000 0.00000 0.00046 0.00000 0.00000
|
|
102 7PZ 0.00004 0.00000 0.00000 0.00047 0.00000
|
|
103 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 7PY 0.00089
|
|
102 7PZ 0.00000 0.00100
|
|
103 8D 0 0.00000 0.00000 0.00000
|
|
104 8D+1 0.00000 0.00000 0.00000 0.00000
|
|
105 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 8D+2 0.00000
|
|
107 8D-2 0.00000 0.00000
|
|
108 9D 0 0.00000 0.00000 0.00001
|
|
109 9D+1 0.00000 0.00000 0.00000 0.00001
|
|
110 9D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
111 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 9D+2 0.00002
|
|
112 9D-2 0.00000 0.00001
|
|
113 10F 0 0.00000 0.00000 0.00000
|
|
114 10F+1 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119
|
|
116 10F+2 0.00000
|
|
117 10F-2 0.00000 0.00000
|
|
118 10F+3 0.00000 0.00000 0.00000
|
|
119 10F-3 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 S 1S 1.99915 0.99957 0.99957 0.00000
|
|
2 2S 0.92761 0.46380 0.46380 0.00000
|
|
3 3S 1.00673 0.50336 0.50336 0.00000
|
|
4 4S 0.35423 0.17712 0.17712 0.00000
|
|
5 5S 1.06774 0.53387 0.53387 0.00000
|
|
6 6S 0.45111 0.22556 0.22556 0.00000
|
|
7 7PX 1.97268 0.98634 0.98634 0.00000
|
|
8 7PY 1.95822 0.97911 0.97911 0.00000
|
|
9 7PZ 1.96366 0.98183 0.98183 0.00000
|
|
10 8PX 0.05777 0.02889 0.02889 0.00000
|
|
11 8PY 0.05245 0.02622 0.02622 0.00000
|
|
12 8PZ 0.05406 0.02703 0.02703 0.00000
|
|
13 9PX 0.53104 0.26552 0.26552 0.00000
|
|
14 9PY 0.33867 0.16934 0.16934 0.00000
|
|
15 9PZ 0.41162 0.20581 0.20581 0.00000
|
|
16 10PX 0.93351 0.46675 0.46675 0.00000
|
|
17 10PY 0.48489 0.24245 0.24245 0.00000
|
|
18 10PZ 0.66122 0.33061 0.33061 0.00000
|
|
19 11PX 0.45762 0.22881 0.22881 0.00000
|
|
20 11PY 0.10333 0.05166 0.05166 0.00000
|
|
21 11PZ 0.22095 0.11048 0.11048 0.00000
|
|
22 12D 0 0.00299 0.00149 0.00149 0.00000
|
|
23 12D+1 0.00094 0.00047 0.00047 0.00000
|
|
24 12D-1 0.02197 0.01099 0.01099 0.00000
|
|
25 12D+2 0.00615 0.00307 0.00307 0.00000
|
|
26 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
27 13D 0 0.00208 0.00104 0.00104 0.00000
|
|
28 13D+1 0.00027 0.00013 0.00013 0.00000
|
|
29 13D-1 0.03087 0.01544 0.01544 0.00000
|
|
30 13D+2 0.00602 0.00301 0.00301 0.00000
|
|
31 13D-2 0.00000 0.00000 0.00000 0.00000
|
|
32 14D 0 0.00081 0.00041 0.00041 0.00000
|
|
33 14D+1 0.00015 0.00008 0.00008 0.00000
|
|
34 14D-1 0.01176 0.00588 0.00588 0.00000
|
|
35 14D+2 0.00208 0.00104 0.00104 0.00000
|
|
36 14D-2 0.00000 0.00000 0.00000 0.00000
|
|
37 15F 0 0.00005 0.00002 0.00002 0.00000
|
|
38 15F+1 0.00008 0.00004 0.00004 0.00000
|
|
39 15F-1 0.00022 0.00011 0.00011 0.00000
|
|
40 15F+2 0.00267 0.00133 0.00133 0.00000
|
|
41 15F-2 0.00000 0.00000 0.00000 0.00000
|
|
42 15F+3 0.00029 0.00015 0.00015 0.00000
|
|
43 15F-3 0.00056 0.00028 0.00028 0.00000
|
|
44 16F 0 0.00007 0.00003 0.00003 0.00000
|
|
45 16F+1 0.00002 0.00001 0.00001 0.00000
|
|
46 16F-1 0.00099 0.00050 0.00050 0.00000
|
|
47 16F+2 0.00127 0.00064 0.00064 0.00000
|
|
48 16F-2 0.00000 0.00000 0.00000 0.00000
|
|
49 16F+3 0.00006 0.00003 0.00003 0.00000
|
|
50 16F-3 0.00040 0.00020 0.00020 0.00000
|
|
51 17G 0 0.00006 0.00003 0.00003 0.00000
|
|
52 17G+1 0.00000 0.00000 0.00000 0.00000
|
|
53 17G-1 0.00000 0.00000 0.00000 0.00000
|
|
54 17G+2 0.00026 0.00013 0.00013 0.00000
|
|
55 17G-2 0.00000 0.00000 0.00000 0.00000
|
|
56 17G+3 0.00000 0.00000 0.00000 0.00000
|
|
57 17G-3 0.00014 0.00007 0.00007 0.00000
|
|
58 17G+4 0.00003 0.00002 0.00002 0.00000
|
|
59 17G-4 0.00000 0.00000 0.00000 0.00000
|
|
60 2 H 1S 0.05891 0.02946 0.02946 0.00000
|
|
61 2S 0.27868 0.13934 0.13934 0.00000
|
|
62 3S 0.47702 0.23851 0.23851 0.00000
|
|
63 4S 0.07580 0.03790 0.03790 0.00000
|
|
64 5PX 0.00033 0.00016 0.00016 0.00000
|
|
65 5PY 0.00062 0.00031 0.00031 0.00000
|
|
66 5PZ 0.00066 0.00033 0.00033 0.00000
|
|
67 6PX 0.00300 0.00150 0.00150 0.00000
|
|
68 6PY 0.00607 0.00304 0.00304 0.00000
|
|
69 6PZ 0.00626 0.00313 0.00313 0.00000
|
|
70 7PX 0.01754 0.00877 0.00877 0.00000
|
|
71 7PY 0.00752 0.00376 0.00376 0.00000
|
|
72 7PZ 0.01261 0.00631 0.00631 0.00000
|
|
73 8D 0 0.00004 0.00002 0.00002 0.00000
|
|
74 8D+1 0.00004 0.00002 0.00002 0.00000
|
|
75 8D-1 0.00016 0.00008 0.00008 0.00000
|
|
76 8D+2 0.00005 0.00002 0.00002 0.00000
|
|
77 8D-2 0.00004 0.00002 0.00002 0.00000
|
|
78 9D 0 0.00068 0.00034 0.00034 0.00000
|
|
79 9D+1 0.00082 0.00041 0.00041 0.00000
|
|
80 9D-1 0.00074 0.00037 0.00037 0.00000
|
|
81 9D+2 0.00057 0.00028 0.00028 0.00000
|
|
82 9D-2 0.00094 0.00047 0.00047 0.00000
|
|
83 10F 0 0.00001 0.00001 0.00001 0.00000
|
|
84 10F+1 0.00001 0.00000 0.00000 0.00000
|
|
85 10F-1 0.00001 0.00001 0.00001 0.00000
|
|
86 10F+2 0.00001 0.00001 0.00001 0.00000
|
|
87 10F-2 0.00005 0.00002 0.00002 0.00000
|
|
88 10F+3 0.00002 0.00001 0.00001 0.00000
|
|
89 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
90 3 H 1S 0.05891 0.02946 0.02946 0.00000
|
|
91 2S 0.27868 0.13934 0.13934 0.00000
|
|
92 3S 0.47702 0.23851 0.23851 0.00000
|
|
93 4S 0.07580 0.03790 0.03790 0.00000
|
|
94 5PX 0.00033 0.00016 0.00016 0.00000
|
|
95 5PY 0.00062 0.00031 0.00031 0.00000
|
|
96 5PZ 0.00066 0.00033 0.00033 0.00000
|
|
97 6PX 0.00300 0.00150 0.00150 0.00000
|
|
98 6PY 0.00607 0.00304 0.00304 0.00000
|
|
99 6PZ 0.00626 0.00313 0.00313 0.00000
|
|
100 7PX 0.01754 0.00877 0.00877 0.00000
|
|
101 7PY 0.00752 0.00376 0.00376 0.00000
|
|
102 7PZ 0.01261 0.00631 0.00631 0.00000
|
|
103 8D 0 0.00004 0.00002 0.00002 0.00000
|
|
104 8D+1 0.00004 0.00002 0.00002 0.00000
|
|
105 8D-1 0.00016 0.00008 0.00008 0.00000
|
|
106 8D+2 0.00005 0.00002 0.00002 0.00000
|
|
107 8D-2 0.00004 0.00002 0.00002 0.00000
|
|
108 9D 0 0.00068 0.00034 0.00034 0.00000
|
|
109 9D+1 0.00082 0.00041 0.00041 0.00000
|
|
110 9D-1 0.00074 0.00037 0.00037 0.00000
|
|
111 9D+2 0.00057 0.00028 0.00028 0.00000
|
|
112 9D-2 0.00094 0.00047 0.00047 0.00000
|
|
113 10F 0 0.00001 0.00001 0.00001 0.00000
|
|
114 10F+1 0.00001 0.00000 0.00000 0.00000
|
|
115 10F-1 0.00001 0.00001 0.00001 0.00000
|
|
116 10F+2 0.00001 0.00001 0.00001 0.00000
|
|
117 10F-2 0.00005 0.00002 0.00002 0.00000
|
|
118 10F+3 0.00002 0.00001 0.00001 0.00000
|
|
119 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3
|
|
1 S 15.380655 0.360437 0.360437
|
|
2 H 0.360437 0.614398 -0.025599
|
|
3 H 0.360437 -0.025599 0.614398
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3
|
|
1 S 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 S -0.101528 0.000000
|
|
2 H 0.050764 0.000000
|
|
3 H 0.050764 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 S 0.000000 0.000000
|
|
Electronic spatial extent (au): <R**2>= 43.9716
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.1103 Tot= 1.1103
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -16.7635 YY= -12.2835 ZZ= -13.6350
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -2.5361 YY= 1.9438 ZZ= 0.5923
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -1.4451 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= -0.3543 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -1.1955 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -24.4559 YYYY= -22.1841 ZZZZ= -24.3486 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -8.2565 XXZZ= -8.4562 YYZZ= -6.4647
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.285956109908D+01 E-N=-9.751800330348D+02 KE= 3.986843940955D+02
|
|
Symmetry A1 KE= 3.223515476536D+02
|
|
Symmetry A2 KE=-8.114747901244D-22
|
|
Symmetry B1 KE= 3.857446361699D+01
|
|
Symmetry B2 KE= 3.775838282496D+01
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -91.964974 121.178076
|
|
2 (A1)--O -8.967738 18.707209
|
|
3 (B2)--O -6.649262 17.574094
|
|
4 (A1)--O -6.648513 17.589784
|
|
5 (B1)--O -6.647400 17.617439
|
|
6 (A1)--O -0.978903 2.034623
|
|
7 (B2)--O -0.587470 1.305097
|
|
8 (A1)--O -0.500319 1.666081
|
|
9 (B1)--O -0.384895 1.669793
|
|
10 (A1)--V 0.105841 0.520396
|
|
11 (B2)--V 0.139689 0.729794
|
|
12 (B2)--V 0.230229 0.430535
|
|
13 (A1)--V 0.275541 0.576198
|
|
14 (B1)--V 0.316530 0.867288
|
|
15 (A1)--V 0.343338 1.070882
|
|
16 (A1)--V 0.379316 0.822729
|
|
17 (B2)--V 0.397202 1.178438
|
|
18 (A2)--V 0.401436 0.779279
|
|
19 (B1)--V 0.408435 0.788120
|
|
20 (A1)--V 0.460248 1.300212
|
|
21 (A1)--V 0.634014 0.977972
|
|
22 (B2)--V 0.682666 1.018099
|
|
23 (A2)--V 0.793383 0.937660
|
|
24 (B2)--V 0.811831 1.099784
|
|
25 (B1)--V 0.845315 1.042940
|
|
26 (A1)--V 0.847462 1.126812
|
|
27 (B2)--V 0.986684 1.494008
|
|
28 (A1)--V 1.042608 1.797509
|
|
29 (B1)--V 1.222196 1.432137
|
|
30 (A1)--V 1.238046 2.092763
|
|
31 (A2)--V 1.271997 2.206009
|
|
32 (A1)--V 1.273980 2.082038
|
|
33 (B1)--V 1.279318 2.180665
|
|
34 (B2)--V 1.290311 2.151562
|
|
35 (B2)--V 1.388904 1.718589
|
|
36 (A1)--V 1.389056 2.247511
|
|
37 (B1)--V 1.423752 2.398259
|
|
38 (A1)--V 1.435070 2.145124
|
|
39 (B2)--V 1.444548 2.311526
|
|
40 (A2)--V 1.494390 1.740924
|
|
41 (B1)--V 1.524232 3.262428
|
|
42 (A1)--V 1.627994 3.505958
|
|
43 (B2)--V 1.736138 2.828806
|
|
44 (A1)--V 1.739230 2.501443
|
|
45 (B2)--V 2.056999 3.217190
|
|
46 (A1)--V 2.211451 2.504460
|
|
47 (A2)--V 2.212471 2.419896
|
|
48 (B2)--V 2.299322 2.637523
|
|
49 (B1)--V 2.370184 2.616221
|
|
50 (A2)--V 2.441907 2.890830
|
|
51 (B1)--V 2.470374 2.887323
|
|
52 (A1)--V 2.487167 4.990571
|
|
53 (A1)--V 2.547010 3.306155
|
|
54 (B2)--V 2.568119 2.930102
|
|
55 (B2)--V 2.768031 3.353980
|
|
56 (A1)--V 2.848631 4.226693
|
|
57 (A2)--V 2.877887 3.245519
|
|
58 (B1)--V 2.919597 3.327118
|
|
59 (A1)--V 2.963430 3.887975
|
|
60 (B2)--V 2.986321 3.386175
|
|
61 (A1)--V 3.339911 4.619548
|
|
62 (A1)--V 3.369447 4.603586
|
|
63 (A2)--V 3.398010 5.229113
|
|
64 (B1)--V 3.402687 4.723976
|
|
65 (B1)--V 3.421397 4.898121
|
|
66 (B2)--V 3.444039 4.287769
|
|
67 (A1)--V 3.465076 4.657022
|
|
68 (A2)--V 3.480117 4.105861
|
|
69 (B2)--V 3.509080 4.575870
|
|
70 (A1)--V 3.533503 4.680546
|
|
71 (B1)--V 3.586743 4.377646
|
|
72 (B2)--V 3.588545 4.592759
|
|
73 (B1)--V 3.622492 4.529878
|
|
74 (A2)--V 3.640681 4.549394
|
|
75 (A1)--V 3.713226 4.563980
|
|
76 (A1)--V 4.035930 5.512268
|
|
77 (B2)--V 4.077086 5.706683
|
|
78 (A1)--V 4.223454 5.363717
|
|
79 (B1)--V 4.316744 5.224665
|
|
80 (B2)--V 4.372420 5.543618
|
|
81 (A2)--V 4.400898 5.240244
|
|
82 (A1)--V 4.521054 6.335102
|
|
83 (B2)--V 4.618344 5.847877
|
|
84 (B1)--V 5.546633 10.649288
|
|
85 (A1)--V 6.002627 9.871718
|
|
86 (B2)--V 6.073649 7.708166
|
|
87 (B1)--V 6.082621 6.360242
|
|
88 (A2)--V 6.098268 6.379926
|
|
89 (A1)--V 6.147136 6.470104
|
|
90 (B2)--V 6.175858 8.659758
|
|
91 (B2)--V 6.449857 6.848658
|
|
92 (A2)--V 6.516508 6.867240
|
|
93 (A1)--V 6.803200 7.599288
|
|
94 (B1)--V 6.817755 7.213003
|
|
95 (B2)--V 6.985892 7.921260
|
|
96 (A1)--V 7.044219 7.998175
|
|
97 (A2)--V 7.191808 7.828859
|
|
98 (B1)--V 7.233164 8.060932
|
|
99 (A1)--V 7.293540 8.248470
|
|
100 (B2)--V 7.308919 8.198402
|
|
101 (A1)--V 7.971500 9.416815
|
|
102 (B2)--V 8.012376 9.450936
|
|
103 (A1)--V 8.235147 8.786572
|
|
104 (A2)--V 8.274818 8.821229
|
|
105 (B2)--V 8.336970 9.041499
|
|
106 (B1)--V 8.340906 8.873543
|
|
107 (B1)--V 8.370209 9.220755
|
|
108 (A2)--V 8.375789 9.184012
|
|
109 (A1)--V 8.486558 9.233049
|
|
110 (B2)--V 8.539761 9.298621
|
|
111 (A2)--V 8.830482 9.398693
|
|
112 (B1)--V 8.883398 9.479951
|
|
113 (B2)--V 8.964739 9.529568
|
|
114 (A1)--V 8.994221 9.699931
|
|
115 (B2)--V 9.370373 10.196956
|
|
116 (A1)--V 9.405454 10.306321
|
|
117 (A1)--V 10.484742 12.755586
|
|
118 (B2)--V 10.842260 13.013158
|
|
119 (A1)--V 19.803928 31.815059
|
|
Total kinetic energy from orbitals= 3.986843940955D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 S(33) 0.00000 0.00000 0.00000 0.00000
|
|
2 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 S(33) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
2 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Sat Mar 30 07:45:54 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC\CC-pVQZ\H2S1\LOOS\30-Mar-2019\0\\
|
|
#p ROCCSD(T) cc-pVQZ pop=full gfprint\\G2\\0,1\S\X,1,1.\H,1,1.34531822
|
|
,2,46.20925632\H,1,1.34531822,2,46.20925632,3,180.,0\\Version=ES64L-G0
|
|
9RevD.01\State=1-A1\HF=-398.7177324\MP2=-398.924217\MP3=-398.9459493\P
|
|
UHF=-398.7177324\PMP2-0=-398.924217\MP4SDQ=-398.9464173\CCSD=-398.9461
|
|
505\CCSD(T)=-398.9554951\RMSD=1.558e-09\PG=C02V [C2(S1),SGV(H2)]\\@
|
|
|
|
|
|
KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW
|
|
WHERE WE CAN FIND INFORMATION UPON IT.
|
|
|
|
-- SAMUEL JOHNSON
|
|
Job cpu time: 0 days 0 hours 4 minutes 35.1 seconds.
|
|
File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
|
Normal termination of Gaussian 09 at Sat Mar 30 07:45:54 2019.
|