11120 lines
752 KiB
Plaintext
11120 lines
752 KiB
Plaintext
Entering Gaussian System, Link 0=g09
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Input=H2CO.inp
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Output=H2CO.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-124980.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 124981.
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Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
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Gaussian, Inc. All Rights Reserved.
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This is part of the Gaussian(R) 09 program. It is based on
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the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
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the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
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the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
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the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
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the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
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the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
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University), and the Gaussian 82(TM) system (copyright 1983,
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Carnegie Mellon University). Gaussian is a federally registered
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trademark of Gaussian, Inc.
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This software contains proprietary and confidential information,
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including trade secrets, belonging to Gaussian, Inc.
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This software is provided under written license and may be
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used, copied, transmitted, or stored only in accord with that
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written license.
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The following legend is applicable only to US Government
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contracts under FAR:
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RESTRICTED RIGHTS LEGEND
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Use, reproduction and disclosure by the US Government is
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subject to restrictions as set forth in subparagraphs (a)
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and (c) of the Commercial Computer Software - Restricted
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Rights clause in FAR 52.227-19.
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Gaussian, Inc.
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340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
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---------------------------------------------------------------
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Warning -- This program may not be used in any manner that
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competes with the business of Gaussian, Inc. or will provide
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assistance to any competitor of Gaussian, Inc. The licensee
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of this program is prohibited from giving any competitor of
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Gaussian, Inc. access to this program. By using this program,
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the user acknowledges that Gaussian, Inc. is engaged in the
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business of creating and licensing software in the field of
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computational chemistry and represents and warrants to the
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licensee that it is not a competitor of Gaussian, Inc. and that
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it will not use this program in any manner prohibited above.
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---------------------------------------------------------------
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Cite this work as:
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Gaussian 09, Revision D.01,
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
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M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
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G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
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A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
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M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
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Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
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J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
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K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
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K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
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M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
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V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
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O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
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R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
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P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
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O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
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and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
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******************************************
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Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
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5-Apr-2019
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******************************************
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%nproc=24
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Will use up to 24 processors via shared memory.
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%mem=100GB
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-----------------------------------------
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#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
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-----------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=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 Fri Apr 5 05:44:23 2019, MaxMem= 13421772800 cpu: 2.3
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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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O
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C 1 RCO
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H 2 RH 1 THETA
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H 2 RH 1 THETA 3 180. 0
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Variables:
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RCO 1.19996
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THETA 122.47953
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RH 1.11087
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NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4
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IAtWgt= 16 12 1 1
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AtmWgt= 15.9949146 12.0000000 1.0078250 1.0078250
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NucSpn= 0 0 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460
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AtZNuc= 8.0000000 6.0000000 1.0000000 1.0000000
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Leave Link 101 at Fri Apr 5 05:44:23 2019, MaxMem= 13421772800 cpu: 1.4
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 8 0 0.000000 0.000000 0.000000
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2 6 0 0.000000 0.000000 1.199960
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3 1 0 0.937109 0.000000 1.796494
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4 1 0 -0.937109 0.000000 1.796494
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4
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1 O 0.000000
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2 C 1.199960 0.000000
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3 H 2.026219 1.110868 0.000000
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4 H 2.026219 1.110868 1.874219 0.000000
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Stoichiometry CH2O
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Framework group C2V[C2(CO),SGV(H2)]
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Deg. of freedom 3
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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 8 0 0.000000 0.000000 0.674547
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2 6 0 0.000000 0.000000 -0.525413
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3 1 0 0.000000 0.937109 -1.121947
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4 1 0 0.000000 -0.937109 -1.121947
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---------------------------------------------------------------------
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Rotational constants (GHZ): 285.5101038 38.9857334 34.3018908
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Leave Link 202 at Fri Apr 5 05:44:23 2019, MaxMem= 13421772800 cpu: 0.3
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: Aug-CC-pVTZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 82 were deleted.
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AO basis set (Overlap normalization):
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Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 1.274708188799
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0.1533000000D+05 0.5198089434D-03
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0.2299000000D+04 0.4020256215D-02
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0.5224000000D+03 0.2071282673D-01
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0.1473000000D+03 0.8101055358D-01
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0.4755000000D+02 0.2359629851D+00
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0.1676000000D+02 0.4426534455D+00
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0.6207000000D+01 0.3570644227D+00
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Atom O1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 1.274708188799
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0.5224000000D+03 -0.4421150084D-04
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0.1473000000D+03 -0.1225910413D-02
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0.4755000000D+02 -0.1055177248D-01
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0.1676000000D+02 -0.6744526326D-01
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0.6207000000D+01 -0.1711986073D+00
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0.6882000000D+00 0.1073298561D+01
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Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 1.274708188799
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0.1752000000D+01 0.1000000000D+01
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Atom O1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.274708188799
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0.2384000000D+00 0.1000000000D+01
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Atom O1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.274708188799
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0.7376000000D-01 0.1000000000D+01
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Atom O1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 1.274708188799
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0.3446000000D+02 0.4116348957D-01
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0.7749000000D+01 0.2577628359D+00
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0.2280000000D+01 0.8024192744D+00
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Atom O1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 1.274708188799
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0.7156000000D+00 0.1000000000D+01
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Atom O1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.274708188799
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.274708188799
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0.5974000000D-01 0.1000000000D+01
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Atom O1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.274708188799
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0.2314000000D+01 0.1000000000D+01
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Atom O1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.274708188799
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0.6450000000D+00 0.1000000000D+01
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Atom O1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 1.274708188799
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0.2140000000D+00 0.1000000000D+01
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Atom O1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 1.274708188799
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0.1428000000D+01 0.1000000000D+01
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Atom O1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 1.274708188799
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0.5000000000D+00 0.1000000000D+01
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Atom C2 Shell 15 S 7 bf 47 - 47 0.000000000000 0.000000000000 -0.992886712345
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0.8236000000D+04 0.5419783203D-03
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0.1235000000D+04 0.4192873817D-02
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0.2808000000D+03 0.2152216205D-01
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0.7927000000D+02 0.8353432195D-01
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0.2559000000D+02 0.2395828457D+00
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0.8997000000D+01 0.4428528419D+00
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0.3319000000D+01 0.3517995618D+00
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Atom C2 Shell 16 S 6 bf 48 - 48 0.000000000000 0.000000000000 -0.992886712345
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0.2808000000D+03 -0.5949224937D-04
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0.7927000000D+02 -0.1148158310D-02
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0.2559000000D+02 -0.1001913745D-01
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0.8997000000D+01 -0.6121949230D-01
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0.3319000000D+01 -0.1732698541D+00
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0.3643000000D+00 0.1072915192D+01
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Atom C2 Shell 17 S 1 bf 49 - 49 0.000000000000 0.000000000000 -0.992886712345
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0.9059000000D+00 0.1000000000D+01
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Atom C2 Shell 18 S 1 bf 50 - 50 0.000000000000 0.000000000000 -0.992886712345
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0.1285000000D+00 0.1000000000D+01
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Atom C2 Shell 19 S 1 bf 51 - 51 0.000000000000 0.000000000000 -0.992886712345
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0.4402000000D-01 0.1000000000D+01
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Atom C2 Shell 20 P 3 bf 52 - 54 0.000000000000 0.000000000000 -0.992886712345
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0.1871000000D+02 0.3942638716D-01
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0.4133000000D+01 0.2440889849D+00
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0.1200000000D+01 0.8154920089D+00
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Atom C2 Shell 21 P 1 bf 55 - 57 0.000000000000 0.000000000000 -0.992886712345
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0.3827000000D+00 0.1000000000D+01
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Atom C2 Shell 22 P 1 bf 58 - 60 0.000000000000 0.000000000000 -0.992886712345
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0.1209000000D+00 0.1000000000D+01
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Atom C2 Shell 23 P 1 bf 61 - 63 0.000000000000 0.000000000000 -0.992886712345
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0.3569000000D-01 0.1000000000D+01
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Atom C2 Shell 24 D 1 bf 64 - 68 0.000000000000 0.000000000000 -0.992886712345
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0.1097000000D+01 0.1000000000D+01
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Atom C2 Shell 25 D 1 bf 69 - 73 0.000000000000 0.000000000000 -0.992886712345
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0.3180000000D+00 0.1000000000D+01
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Atom C2 Shell 26 D 1 bf 74 - 78 0.000000000000 0.000000000000 -0.992886712345
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0.1000000000D+00 0.1000000000D+01
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Atom C2 Shell 27 F 1 bf 79 - 85 0.000000000000 0.000000000000 -0.992886712345
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0.7610000000D+00 0.1000000000D+01
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Atom C2 Shell 28 F 1 bf 86 - 92 0.000000000000 0.000000000000 -0.992886712345
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0.2680000000D+00 0.1000000000D+01
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Atom H3 Shell 29 S 3 bf 93 - 93 0.000000000000 1.770880095692 -2.120172618162
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H3 Shell 30 S 1 bf 94 - 94 0.000000000000 1.770880095692 -2.120172618162
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0.3258000000D+00 0.1000000000D+01
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Atom H3 Shell 31 S 1 bf 95 - 95 0.000000000000 1.770880095692 -2.120172618162
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0.1027000000D+00 0.1000000000D+01
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Atom H3 Shell 32 S 1 bf 96 - 96 0.000000000000 1.770880095692 -2.120172618162
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0.2526000000D-01 0.1000000000D+01
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Atom H3 Shell 33 P 1 bf 97 - 99 0.000000000000 1.770880095692 -2.120172618162
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0.1407000000D+01 0.1000000000D+01
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Atom H3 Shell 34 P 1 bf 100 - 102 0.000000000000 1.770880095692 -2.120172618162
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0.3880000000D+00 0.1000000000D+01
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Atom H3 Shell 35 P 1 bf 103 - 105 0.000000000000 1.770880095692 -2.120172618162
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0.1020000000D+00 0.1000000000D+01
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Atom H3 Shell 36 D 1 bf 106 - 110 0.000000000000 1.770880095692 -2.120172618162
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0.1057000000D+01 0.1000000000D+01
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Atom H3 Shell 37 D 1 bf 111 - 115 0.000000000000 1.770880095692 -2.120172618162
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0.2470000000D+00 0.1000000000D+01
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Atom H4 Shell 38 S 3 bf 116 - 116 0.000000000000 -1.770880095692 -2.120172618162
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0.3387000000D+02 0.2549486323D-01
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0.5095000000D+01 0.1903627659D+00
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0.1159000000D+01 0.8521620222D+00
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Atom H4 Shell 39 S 1 bf 117 - 117 0.000000000000 -1.770880095692 -2.120172618162
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0.3258000000D+00 0.1000000000D+01
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Atom H4 Shell 40 S 1 bf 118 - 118 0.000000000000 -1.770880095692 -2.120172618162
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0.1027000000D+00 0.1000000000D+01
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Atom H4 Shell 41 S 1 bf 119 - 119 0.000000000000 -1.770880095692 -2.120172618162
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0.2526000000D-01 0.1000000000D+01
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Atom H4 Shell 42 P 1 bf 120 - 122 0.000000000000 -1.770880095692 -2.120172618162
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0.1407000000D+01 0.1000000000D+01
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Atom H4 Shell 43 P 1 bf 123 - 125 0.000000000000 -1.770880095692 -2.120172618162
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0.3880000000D+00 0.1000000000D+01
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Atom H4 Shell 44 P 1 bf 126 - 128 0.000000000000 -1.770880095692 -2.120172618162
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0.1020000000D+00 0.1000000000D+01
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Atom H4 Shell 45 D 1 bf 129 - 133 0.000000000000 -1.770880095692 -2.120172618162
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0.1057000000D+01 0.1000000000D+01
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Atom H4 Shell 46 D 1 bf 134 - 138 0.000000000000 -1.770880095692 -2.120172618162
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0.2470000000D+00 0.1000000000D+01
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There are 66 symmetry adapted cartesian basis functions of A1 symmetry.
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There are 17 symmetry adapted cartesian basis functions of A2 symmetry.
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There are 33 symmetry adapted cartesian basis functions of B1 symmetry.
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There are 44 symmetry adapted cartesian basis functions of B2 symmetry.
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There are 54 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 29 symmetry adapted basis functions of B1 symmetry.
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There are 38 symmetry adapted basis functions of B2 symmetry.
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138 basis functions, 198 primitive gaussians, 160 cartesian basis functions
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8 alpha electrons 8 beta electrons
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nuclear repulsion energy 31.3451521897 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= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F
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Integral buffers will be 131072 words long.
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Raffenetti 2 integral format.
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Two-electron integral symmetry is turned on.
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Leave Link 301 at Fri Apr 5 05:44:23 2019, MaxMem= 13421772800 cpu: 1.0
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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= 138 RedAO= T EigKep= 9.98D-05 NBF= 54 17 29 38
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NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 54 17 29 38
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Leave Link 302 at Fri Apr 5 05:44:24 2019, MaxMem= 13421772800 cpu: 4.5
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
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DipDrv: MaxL=1.
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Leave Link 303 at Fri Apr 5 05:44:24 2019, MaxMem= 13421772800 cpu: 0.8
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
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ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
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Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
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HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
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ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
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FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
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NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
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wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
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NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
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Petite list used in FoFCou.
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Harris En= -113.995599427413
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JPrj=0 DoOrth=F DoCkMO=F.
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Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2)
|
|
Virtual (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1)
|
|
(B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2)
|
|
(B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1)
|
|
(B2) (A2) (A1) (A1) (A2) (B2) (B1) (A1) (B2) (A1)
|
|
(B1) (A1) (B1) (A2) (B2) (B2) (A1) (A2) (A1) (B1)
|
|
(B2) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (B2)
|
|
(A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A2) (A1)
|
|
(B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1)
|
|
(B1) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1)
|
|
(B2) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1)
|
|
(A1) (B1) (A2) (A1) (B2) (B1) (B1) (B2) (A1) (A2)
|
|
(B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1)
|
|
(B1) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Fri Apr 5 05:44:24 2019, MaxMem= 13421772800 cpu: 5.8
|
|
(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=57811758.
|
|
IVT= 100630 IEndB= 100630 NGot= 13421772800 MDV= 13398270339
|
|
LenX= 13398270339 LenY= 13398244298
|
|
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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -113.838417497744
|
|
DIIS: error= 4.06D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -113.838417497744 IErMin= 1 ErrMin= 4.06D-02
|
|
ErrMax= 4.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-01 BMatP= 2.04D-01
|
|
IDIUse=3 WtCom= 5.94D-01 WtEn= 4.06D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.421 Goal= None Shift= 0.000
|
|
GapD= 0.421 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.69D-03 MaxDP=4.32D-02 OVMax= 1.11D-01
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -113.894218810636 Delta-E= -0.055801312892 Rises=F Damp=F
|
|
DIIS: error= 1.92D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -113.894218810636 IErMin= 2 ErrMin= 1.92D-02
|
|
ErrMax= 1.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-02 BMatP= 2.04D-01
|
|
IDIUse=3 WtCom= 8.08D-01 WtEn= 1.92D-01
|
|
Coeff-Com: 0.200D+00 0.800D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.162D+00 0.838D+00
|
|
Gap= 0.509 Goal= None Shift= 0.000
|
|
RMSDP=7.80D-04 MaxDP=2.79D-02 DE=-5.58D-02 OVMax= 6.47D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -113.909057754813 Delta-E= -0.014838944178 Rises=F Damp=F
|
|
DIIS: error= 1.13D-02 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -113.909057754813 IErMin= 3 ErrMin= 1.13D-02
|
|
ErrMax= 1.13D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.62D-03 BMatP= 3.07D-02
|
|
IDIUse=3 WtCom= 8.87D-01 WtEn= 1.13D-01
|
|
Coeff-Com: -0.250D-01 0.315D+00 0.710D+00
|
|
Coeff-En: 0.000D+00 0.884D-01 0.912D+00
|
|
Coeff: -0.222D-01 0.290D+00 0.733D+00
|
|
Gap= 0.471 Goal= None Shift= 0.000
|
|
RMSDP=2.57D-04 MaxDP=8.41D-03 DE=-1.48D-02 OVMax= 2.87D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -113.913797994542 Delta-E= -0.004740239728 Rises=F Damp=F
|
|
DIIS: error= 1.66D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -113.913797994542 IErMin= 4 ErrMin= 1.66D-03
|
|
ErrMax= 1.66D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-04 BMatP= 7.62D-03
|
|
IDIUse=3 WtCom= 9.83D-01 WtEn= 1.66D-02
|
|
Coeff-Com: -0.900D-02 0.412D-01 0.185D+00 0.783D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.885D-02 0.405D-01 0.181D+00 0.787D+00
|
|
Gap= 0.467 Goal= None Shift= 0.000
|
|
RMSDP=4.17D-05 MaxDP=1.16D-03 DE=-4.74D-03 OVMax= 3.51D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -113.913919289903 Delta-E= -0.000121295361 Rises=F Damp=F
|
|
DIIS: error= 3.85D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -113.913919289903 IErMin= 5 ErrMin= 3.85D-04
|
|
ErrMax= 3.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-06 BMatP= 1.48D-04
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.85D-03
|
|
Coeff-Com: 0.267D-02-0.259D-01-0.760D-01-0.127D+00 0.123D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.266D-02-0.258D-01-0.757D-01-0.126D+00 0.123D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=1.81D-05 MaxDP=5.76D-04 DE=-1.21D-04 OVMax= 1.77D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -113.913929914244 Delta-E= -0.000010624342 Rises=F Damp=F
|
|
DIIS: error= 1.06D-04 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -113.913929914244 IErMin= 6 ErrMin= 1.06D-04
|
|
ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.00D-07 BMatP= 4.47D-06
|
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03
|
|
Coeff-Com: -0.263D-03 0.395D-02 0.136D-01-0.178D-01-0.321D+00 0.132D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.263D-03 0.394D-02 0.136D-01-0.178D-01-0.320D+00 0.132D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=6.19D-06 MaxDP=1.88D-04 DE=-1.06D-05 OVMax= 6.96D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -113.913931330115 Delta-E= -0.000001415870 Rises=F Damp=F
|
|
DIIS: error= 4.27D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -113.913931330115 IErMin= 7 ErrMin= 4.27D-05
|
|
ErrMax= 4.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-08 BMatP= 5.00D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.165D-03 0.107D-02 0.253D-02 0.895D-02 0.462D-01-0.680D+00
|
|
Coeff-Com: 0.162D+01
|
|
Coeff: -0.165D-03 0.107D-02 0.253D-02 0.895D-02 0.462D-01-0.680D+00
|
|
Coeff: 0.162D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=2.90D-06 MaxDP=8.97D-05 DE=-1.42D-06 OVMax= 3.90D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -113.913931550459 Delta-E= -0.000000220344 Rises=F Damp=F
|
|
DIIS: error= 6.06D-06 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -113.913931550459 IErMin= 8 ErrMin= 6.06D-06
|
|
ErrMax= 6.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-09 BMatP= 6.65D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.674D-04-0.652D-03-0.170D-02-0.368D-02 0.131D-01 0.130D+00
|
|
Coeff-Com: -0.518D+00 0.138D+01
|
|
Coeff: 0.674D-04-0.652D-03-0.170D-02-0.368D-02 0.131D-01 0.130D+00
|
|
Coeff: -0.518D+00 0.138D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=4.95D-07 MaxDP=1.26D-05 DE=-2.20D-07 OVMax= 5.85D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -113.913931556281 Delta-E= -0.000000005822 Rises=F Damp=F
|
|
DIIS: error= 1.27D-06 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -113.913931556281 IErMin= 9 ErrMin= 1.27D-06
|
|
ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-11 BMatP= 2.33D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.882D-05 0.105D-03 0.360D-03 0.457D-03-0.559D-02-0.445D-02
|
|
Coeff-Com: 0.665D-01-0.362D+00 0.130D+01
|
|
Coeff: -0.882D-05 0.105D-03 0.360D-03 0.457D-03-0.559D-02-0.445D-02
|
|
Coeff: 0.665D-01-0.362D+00 0.130D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=7.44D-08 MaxDP=2.43D-06 DE=-5.82D-09 OVMax= 6.98D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -113.913931556421 Delta-E= -0.000000000140 Rises=F Damp=F
|
|
DIIS: error= 1.89D-07 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -113.913931556421 IErMin=10 ErrMin= 1.89D-07
|
|
ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-12 BMatP= 7.99D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.349D-07-0.403D-05-0.365D-04 0.259D-05 0.855D-03-0.161D-02
|
|
Coeff-Com: -0.251D-02 0.513D-01-0.327D+00 0.128D+01
|
|
Coeff: -0.349D-07-0.403D-05-0.365D-04 0.259D-05 0.855D-03-0.161D-02
|
|
Coeff: -0.251D-02 0.513D-01-0.327D+00 0.128D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=1.31D-08 MaxDP=4.70D-07 DE=-1.40D-10 OVMax= 1.24D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
E= -113.913931556426 Delta-E= -0.000000000005 Rises=F Damp=F
|
|
DIIS: error= 3.21D-08 at cycle 11 NSaved= 11.
|
|
NSaved=11 IEnMin=11 EnMin= -113.913931556426 IErMin=11 ErrMin= 3.21D-08
|
|
ErrMax= 3.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.10D-14 BMatP= 1.76D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.135D-06-0.146D-05-0.175D-07-0.120D-04-0.310D-04 0.519D-03
|
|
Coeff-Com: -0.175D-02 0.274D-02 0.639D-02-0.172D+00 0.116D+01
|
|
Coeff: 0.135D-06-0.146D-05-0.175D-07-0.120D-04-0.310D-04 0.519D-03
|
|
Coeff: -0.175D-02 0.274D-02 0.639D-02-0.172D+00 0.116D+01
|
|
Gap= 0.468 Goal= None Shift= 0.000
|
|
RMSDP=2.81D-09 MaxDP=6.74D-08 DE=-5.31D-12 OVMax= 1.67D-07
|
|
|
|
SCF Done: E(ROHF) = -113.913931556 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.28D-08 -V/T= 2.0019
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.137012409008D+02 PE=-3.311516389490D+02 EE= 7.219131430215D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Fri Apr 5 05:44:26 2019, MaxMem= 13421772800 cpu: 40.6
|
|
(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= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
Largest valence mixing into a core orbital is 2.00D-04
|
|
Largest core mixing into a valence orbital is 2.97D-05
|
|
Largest valence mixing into a core orbital is 2.00D-04
|
|
Largest core mixing into a valence orbital is 2.97D-05
|
|
Range of M.O.s used for correlation: 3 138
|
|
NBasis= 138 NAE= 8 NBE= 8 NFC= 2 NFV= 0
|
|
NROrb= 136 NOA= 6 NOB= 6 NVA= 130 NVB= 130
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.33362272D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.33362272D+02
|
|
|
|
Singles contribution to E2= -0.1132009596D-14
|
|
Leave Link 801 at Fri Apr 5 05:44:26 2019, MaxMem= 13421772800 cpu: 11.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 6 LenV= 13421072478
|
|
LASXX= 1861734 LTotXX= 1861734 LenRXX= 3776984
|
|
LTotAB= 1915250 MaxLAS= 8059632 LenRXY= 0
|
|
NonZer= 5638718 LenScr= 8912896 LnRSAI= 8059632
|
|
LnScr1= 12582912 LExtra= 0 Total= 33332424
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=1 Pass 1: I= 1 to 6.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 6 LenV= 13421072478
|
|
LASXX= 1861734 LTotXX= 1861734 LenRXX= 3608569
|
|
LTotAB= 1746835 MaxLAS= 8059632 LenRXY= 0
|
|
NonZer= 5470303 LenScr= 8650752 LnRSAI= 8059632
|
|
LnScr1= 12582912 LExtra= 0 Total= 32901865
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 24
|
|
JobTyp=2 Pass 1: I= 1 to 6.
|
|
(rs|ai) integrals will be sorted in core.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
Spin components of T(2) and E(2):
|
|
alpha-alpha T2 = 0.1371286077D-01 E2= -0.4798401138D-01
|
|
alpha-beta T2 = 0.8486800836D-01 E2= -0.3061462971D+00
|
|
beta-beta T2 = 0.1371286077D-01 E2= -0.4798401138D-01
|
|
ANorm= 0.1054653370D+01
|
|
E2 = -0.4021143198D+00 EUMP2 = -0.11431604587628D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.11391393156D+03 E(PMP2)= -0.11431604588D+03
|
|
Leave Link 804 at Fri Apr 5 05:44:29 2019, MaxMem= 13421772800 cpu: 55.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 13421772800.
|
|
Frozen-core window: NFC= 2 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=57712766.
|
|
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= 9591 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= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
MP4(R+Q)= 0.13024109D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 8.2230342D-02 conv= 1.00D-05.
|
|
RLE energy= -0.3934690831
|
|
E3= -0.41889208D-02 EROMP3= -0.11432023480D+03
|
|
E4(SDQ)= -0.65560785D-02 ROMP4(SDQ)= -0.11432679088D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.39327913 E(Corr)= -114.30721069
|
|
NORM(A)= 0.10515519D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 4.1409703D-01 conv= 1.00D-05.
|
|
RLE energy= -0.3944823012
|
|
DE(Corr)= -0.39719593 E(CORR)= -114.31112749 Delta=-3.92D-03
|
|
NORM(A)= 0.10518815D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 3.1593550D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4014932660
|
|
DE(Corr)= -0.40042052 E(CORR)= -114.31435207 Delta=-3.22D-03
|
|
NORM(A)= 0.10550459D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.2680009D-01 conv= 1.00D-05.
|
|
RLE energy= -0.4124110732
|
|
DE(Corr)= -0.40342210 E(CORR)= -114.31735366 Delta=-3.00D-03
|
|
NORM(A)= 0.10639655D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 3.9822555D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4104709836
|
|
DE(Corr)= -0.41236408 E(CORR)= -114.32629564 Delta=-8.94D-03
|
|
NORM(A)= 0.10623763D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 2.1648444D-02 conv= 1.00D-05.
|
|
RLE energy= -0.4113722823
|
|
DE(Corr)= -0.41061898 E(CORR)= -114.32455054 Delta= 1.75D-03
|
|
NORM(A)= 0.10633757D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.8799904D-03 conv= 1.00D-05.
|
|
RLE energy= -0.4113591273
|
|
DE(Corr)= -0.41136248 E(CORR)= -114.32529404 Delta=-7.44D-04
|
|
NORM(A)= 0.10633967D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 9.8830632D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4113613732
|
|
DE(Corr)= -0.41136590 E(CORR)= -114.32529746 Delta=-3.42D-06
|
|
NORM(A)= 0.10633958D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 3.7911000D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4113613303
|
|
DE(Corr)= -0.41135964 E(CORR)= -114.32529120 Delta= 6.26D-06
|
|
NORM(A)= 0.10633960D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.0250357D-04 conv= 1.00D-05.
|
|
RLE energy= -0.4113603333
|
|
DE(Corr)= -0.41136031 E(CORR)= -114.32529186 Delta=-6.65D-07
|
|
NORM(A)= 0.10633963D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 4.9225289D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4113606103
|
|
DE(Corr)= -0.41136051 E(CORR)= -114.32529207 Delta=-2.05D-07
|
|
NORM(A)= 0.10633964D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 1.5595570D-05 conv= 1.00D-05.
|
|
RLE energy= -0.4113606975
|
|
DE(Corr)= -0.41136064 E(CORR)= -114.32529220 Delta=-1.26D-07
|
|
NORM(A)= 0.10633966D+01
|
|
Iteration Nr. 13
|
|
**********************
|
|
DD1Dir will call FoFMem 1 times, MxPair= 102
|
|
NAB= 36 NAA= 15 NBB= 15.
|
|
Norm of the A-vectors is 5.6945919D-06 conv= 1.00D-05.
|
|
RLE energy= -0.4113607237
|
|
DE(Corr)= -0.41136071 E(CORR)= -114.32529227 Delta=-7.62D-08
|
|
NORM(A)= 0.10633966D+01
|
|
CI/CC converged in 13 iterations to DelEn=-7.62D-08 Conv= 1.00D-07 ErrA1= 5.69D-06 Conv= 1.00D-05
|
|
Largest amplitude= 6.31D-02
|
|
Time for triples= 18792.19 seconds.
|
|
T4(CCSD)= -0.18438048D-01
|
|
T5(CCSD)= 0.10694639D-02
|
|
CCSD(T)= -0.11434266086D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Fri Apr 5 05:58:59 2019, MaxMem= 13421772800 cpu: 20094.2
|
|
(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) (A1) (A1) (B2) (A1) (B1) (B2)
|
|
Virtual (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (B1)
|
|
(A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2)
|
|
(B2) (B1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2)
|
|
(A2) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (B1)
|
|
(A1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1)
|
|
(B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1)
|
|
(B2) (B1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A2)
|
|
(A1) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1)
|
|
(B2) (B1) (A1) (A2) (B1) (A1) (B1) (B2) (A2) (A1)
|
|
(B2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B1)
|
|
(A1) (B1) (A2) (A1) (B1) (B2) (B2) (B1) (A2) (A1)
|
|
(B2) (A1) (A1) (B2) (A1) (B2) (B1) (B2) (A2) (A1)
|
|
(B1) (A2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -20.57966 -11.34374 -1.41128 -0.86850 -0.69280
|
|
Alpha occ. eigenvalues -- -0.65518 -0.54063 -0.44210
|
|
Alpha virt. eigenvalues -- 0.02630 0.04194 0.06265 0.07641 0.13023
|
|
Alpha virt. eigenvalues -- 0.13287 0.13303 0.17432 0.19914 0.21125
|
|
Alpha virt. eigenvalues -- 0.21696 0.25463 0.25622 0.27982 0.32009
|
|
Alpha virt. eigenvalues -- 0.33699 0.33847 0.35924 0.38715 0.38869
|
|
Alpha virt. eigenvalues -- 0.39677 0.42047 0.48470 0.49767 0.56073
|
|
Alpha virt. eigenvalues -- 0.56863 0.66873 0.67521 0.72506 0.76352
|
|
Alpha virt. eigenvalues -- 0.82006 0.83244 0.83967 0.85816 0.87686
|
|
Alpha virt. eigenvalues -- 0.88162 0.92718 0.93467 0.93724 0.97561
|
|
Alpha virt. eigenvalues -- 0.99988 1.01856 1.02314 1.03913 1.06667
|
|
Alpha virt. eigenvalues -- 1.08320 1.09968 1.10244 1.25608 1.27473
|
|
Alpha virt. eigenvalues -- 1.29820 1.37100 1.38561 1.46028 1.47411
|
|
Alpha virt. eigenvalues -- 1.50939 1.57164 1.59556 1.62886 1.70827
|
|
Alpha virt. eigenvalues -- 1.72275 1.83582 1.95786 2.00064 2.02672
|
|
Alpha virt. eigenvalues -- 2.08477 2.18688 2.28722 2.32812 2.34223
|
|
Alpha virt. eigenvalues -- 2.34510 2.49290 2.49901 2.56671 2.61007
|
|
Alpha virt. eigenvalues -- 2.71831 2.78433 2.80847 2.91882 2.93495
|
|
Alpha virt. eigenvalues -- 3.06631 3.06991 3.14327 3.19026 3.40687
|
|
Alpha virt. eigenvalues -- 3.44671 3.52720 3.56157 3.64058 3.65873
|
|
Alpha virt. eigenvalues -- 3.69016 3.89116 3.92831 4.06330 4.11951
|
|
Alpha virt. eigenvalues -- 4.14769 4.16237 4.21545 4.25736 4.36308
|
|
Alpha virt. eigenvalues -- 4.57837 4.63698 4.67967 4.77056 5.01835
|
|
Alpha virt. eigenvalues -- 5.04282 5.10123 5.16495 5.22889 5.28298
|
|
Alpha virt. eigenvalues -- 5.30289 5.35112 5.85782 6.12504 6.23194
|
|
Alpha virt. eigenvalues -- 6.50988 6.59776 6.61957 6.91821 6.95150
|
|
Alpha virt. eigenvalues -- 7.09797 7.19031 7.20617 7.41724 7.52514
|
|
Alpha virt. eigenvalues -- 7.69258 7.73051 7.76586 15.07552 16.25038
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (A1)--O (A1)--O (B2)--O
|
|
Eigenvalues -- -20.57966 -11.34374 -1.41128 -0.86850 -0.69280
|
|
1 1 O 1S 0.97662 -0.00034 -0.18806 0.08244 0.00000
|
|
2 2S -0.00979 0.00063 0.45192 -0.21245 0.00000
|
|
3 3S 0.04360 0.00027 0.12144 -0.06137 0.00000
|
|
4 4S 0.00173 -0.00095 0.25191 -0.21303 0.00000
|
|
5 5S 0.00002 -0.00068 0.02231 -0.01821 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.19480
|
|
8 6PZ -0.00193 -0.00043 -0.07729 -0.08600 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.24572
|
|
11 7PZ 0.00220 0.00039 -0.10286 -0.10075 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.16825
|
|
14 8PZ 0.00046 0.00215 -0.01529 -0.04315 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.02286
|
|
17 9PZ 0.00004 0.00021 0.00067 -0.00136 0.00000
|
|
18 10D 0 0.00020 0.00004 0.00789 0.00304 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00766
|
|
21 10D+2 -0.00012 0.00002 -0.00028 0.00029 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00076 -0.00073 0.02107 0.00398 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.02013
|
|
26 11D+2 -0.00017 0.00001 0.00017 0.00105 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00008 -0.00073 -0.00602 0.00021 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.01142
|
|
31 12D+2 0.00000 0.00034 0.00040 0.00086 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00003 -0.00008 -0.00414 -0.00089 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00466
|
|
36 13F+2 -0.00003 0.00003 -0.00021 -0.00020 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00078
|
|
40 14F 0 0.00019 0.00045 -0.00320 0.00068 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00266
|
|
43 14F+2 0.00004 -0.00001 -0.00105 -0.00046 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00128
|
|
47 2 C 1S 0.00006 0.97901 -0.10377 -0.15048 0.00000
|
|
48 2S 0.00094 -0.00610 0.24065 0.38811 0.00000
|
|
49 3S 0.00009 0.04151 0.05230 0.08735 0.00000
|
|
50 4S 0.00090 0.00978 0.12724 0.30664 0.00000
|
|
51 5S 0.00017 0.00253 0.00778 0.01463 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.21855
|
|
54 6PZ 0.00024 0.00025 0.10191 -0.09697 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.29529
|
|
57 7PZ 0.00298 0.00167 0.07231 -0.12263 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.12569
|
|
60 8PZ 0.00015 -0.00179 -0.02424 -0.07000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 -0.00817
|
|
63 9PZ 0.00007 -0.00014 -0.00183 -0.00062 0.00000
|
|
64 10D 0 0.00044 0.00086 0.01922 -0.00139 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00224
|
|
67 10D+2 0.00006 -0.00060 -0.00222 -0.01114 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00140 0.00010 0.00965 -0.00195 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 -0.03807
|
|
72 11D+2 0.00044 0.00022 -0.01450 -0.02655 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00109 -0.00113 -0.01764 0.00603 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 -0.04260
|
|
77 12D+2 -0.00054 -0.00096 -0.00835 -0.00233 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00001 0.00091 0.00843 0.00420 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00771
|
|
82 13F+2 -0.00010 0.00060 0.00473 0.00458 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00136
|
|
86 14F 0 0.00068 -0.00119 -0.00126 0.00553 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00778
|
|
89 14F+2 0.00015 -0.00076 0.00262 0.00863 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00072
|
|
93 3 H 1S 0.00002 0.00024 0.01445 0.10463 0.10578
|
|
94 2S 0.00056 0.00080 -0.01881 0.10788 0.11319
|
|
95 3S -0.00063 -0.00495 -0.05054 -0.02639 -0.03088
|
|
96 4S -0.00001 -0.00035 -0.00200 -0.00179 0.00532
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY -0.00005 0.00024 0.00011 -0.00960 -0.00712
|
|
99 5PZ 0.00004 -0.00019 0.00074 0.00452 0.00739
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY -0.00036 0.00032 0.01270 -0.00421 0.01246
|
|
102 6PZ 0.00031 -0.00003 -0.00949 -0.00234 0.00415
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY -0.00037 0.00059 0.00720 0.01703 0.01664
|
|
105 7PZ -0.00063 -0.00128 -0.01806 -0.00468 0.00207
|
|
106 8D 0 -0.00003 0.00005 0.00074 -0.00061 0.00168
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 -0.00003 0.00030 0.00106 -0.00140 -0.00298
|
|
109 8D+2 -0.00002 0.00017 0.00095 -0.00169 -0.00036
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00010 -0.00022 -0.00262 -0.00055 0.00198
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00005 -0.00008 0.00373 0.00171 0.00327
|
|
114 9D+2 -0.00012 0.00021 0.00232 0.00104 0.00336
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00002 0.00024 0.01445 0.10463 -0.10578
|
|
117 2S 0.00056 0.00080 -0.01881 0.10788 -0.11319
|
|
118 3S -0.00063 -0.00495 -0.05054 -0.02639 0.03088
|
|
119 4S -0.00001 -0.00035 -0.00200 -0.00179 -0.00532
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00005 -0.00024 -0.00011 0.00960 -0.00712
|
|
122 5PZ 0.00004 -0.00019 0.00074 0.00452 -0.00739
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00036 -0.00032 -0.01270 0.00421 0.01246
|
|
125 6PZ 0.00031 -0.00003 -0.00949 -0.00234 -0.00415
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00037 -0.00059 -0.00720 -0.01703 0.01664
|
|
128 7PZ -0.00063 -0.00128 -0.01806 -0.00468 -0.00207
|
|
129 8D 0 -0.00003 0.00005 0.00074 -0.00061 -0.00168
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00003 -0.00030 -0.00106 0.00140 -0.00298
|
|
132 8D+2 -0.00002 0.00017 0.00095 -0.00169 0.00036
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00010 -0.00022 -0.00262 -0.00055 -0.00198
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 -0.00005 0.00008 -0.00373 -0.00171 0.00327
|
|
137 9D+2 -0.00012 0.00021 0.00232 0.00104 -0.00336
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
(A1)--O (B1)--O (B2)--O (A1)--V (B2)--V
|
|
Eigenvalues -- -0.65518 -0.54063 -0.44210 0.02630 0.04194
|
|
1 1 O 1S -0.06377 0.00000 0.00000 -0.00282 0.00000
|
|
2 2S 0.17066 0.00000 0.00000 0.00797 0.00000
|
|
3 3S 0.05249 0.00000 0.00000 0.00335 0.00000
|
|
4 4S 0.23790 0.00000 0.00000 -0.32367 0.00000
|
|
5 5S 0.07113 0.00000 0.00000 -1.44106 0.00000
|
|
6 6PX 0.00000 0.27426 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.30292 0.00000 0.00368
|
|
8 6PZ 0.28714 0.00000 0.00000 0.01273 0.00000
|
|
9 7PX 0.00000 0.35554 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.38180 0.00000 0.00295
|
|
11 7PZ 0.35153 0.00000 0.00000 0.03008 0.00000
|
|
12 8PX 0.00000 0.25159 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.30294 0.00000 0.18338
|
|
14 8PZ 0.19792 0.00000 0.00000 0.22961 0.00000
|
|
15 9PX 0.00000 0.02482 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.04139 0.00000 0.46156
|
|
17 9PZ 0.00245 0.00000 0.00000 0.35481 0.00000
|
|
18 10D 0 -0.01188 0.00000 0.00000 -0.00001 0.00000
|
|
19 10D+1 0.00000 -0.01057 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.00343 0.00000 0.00123
|
|
21 10D+2 -0.00039 0.00000 0.00000 0.00046 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.02741 0.00000 0.00000 -0.00727 0.00000
|
|
24 11D+1 0.00000 -0.03104 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.00856 0.00000 -0.00234
|
|
26 11D+2 -0.00175 0.00000 0.00000 -0.00358 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00905 0.00000 0.00000 -0.03727 0.00000
|
|
29 12D+1 0.00000 -0.01384 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.00733 0.00000 -0.09453
|
|
31 12D+2 -0.00150 0.00000 0.00000 -0.00089 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00442 0.00000 0.00000 0.00059 0.00000
|
|
34 13F+1 0.00000 0.00558 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00195 0.00000 -0.00148
|
|
36 13F+2 0.00110 0.00000 0.00000 -0.00004 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00125 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00138 0.00000 -0.00001
|
|
40 14F 0 0.00608 0.00000 0.00000 0.00132 0.00000
|
|
41 14F+1 0.00000 0.00402 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00261 0.00000 0.01106
|
|
43 14F+2 0.00070 0.00000 0.00000 0.00154 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00099 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00017 0.00000 -0.00059
|
|
47 2 C 1S 0.01940 0.00000 0.00000 -0.02024 0.00000
|
|
48 2S -0.04864 0.00000 0.00000 0.06209 0.00000
|
|
49 3S -0.01356 0.00000 0.00000 -0.00378 0.00000
|
|
50 4S 0.08743 0.00000 0.00000 2.75909 0.00000
|
|
51 5S -0.00340 0.00000 0.00000 4.36450 0.00000
|
|
52 6PX 0.00000 0.17659 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 -0.10577 0.00000 -0.02983
|
|
54 6PZ -0.20579 0.00000 0.00000 -0.02924 0.00000
|
|
55 7PX 0.00000 0.23307 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 -0.15299 0.00000 -0.11342
|
|
57 7PZ -0.22844 0.00000 0.00000 -0.04726 0.00000
|
|
58 8PX 0.00000 0.11897 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 -0.23375 0.00000 -1.45656
|
|
60 8PZ -0.08369 0.00000 0.00000 -0.31108 0.00000
|
|
61 9PX 0.00000 0.00132 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 -0.02369 0.00000 -2.53790
|
|
63 9PZ -0.00155 0.00000 0.00000 -0.13135 0.00000
|
|
64 10D 0 -0.01665 0.00000 0.00000 -0.00135 0.00000
|
|
65 10D+1 0.00000 0.02182 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.03505 0.00000 0.00280
|
|
67 10D+2 -0.00525 0.00000 0.00000 -0.00027 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.01343 0.00000 0.00000 0.05611 0.00000
|
|
70 11D+1 0.00000 0.03597 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.07805 0.00000 -0.00163
|
|
72 11D+2 -0.00610 0.00000 0.00000 -0.09397 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.00820 0.00000 0.00000 0.15307 0.00000
|
|
75 12D+1 0.00000 -0.00211 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.05752 0.00000 0.05164
|
|
77 12D+2 -0.00891 0.00000 0.00000 -0.16305 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00699 0.00000 0.00000 0.00555 0.00000
|
|
80 13F+1 0.00000 0.00794 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00709 0.00000 -0.00165
|
|
82 13F+2 -0.00126 0.00000 0.00000 0.00502 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00224 0.00000 -0.00065
|
|
86 14F 0 0.01009 0.00000 0.00000 0.04668 0.00000
|
|
87 14F+1 0.00000 0.00619 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00869 0.00000 -0.03535
|
|
89 14F+2 0.00632 0.00000 0.00000 0.05242 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00312 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00582 0.00000 0.02186
|
|
93 3 H 1S 0.05788 0.00000 -0.10786 0.00629 -0.00975
|
|
94 2S 0.08129 0.00000 -0.14830 -0.24070 0.08297
|
|
95 3S -0.00456 0.00000 0.07779 -1.44267 1.86325
|
|
96 4S 0.00033 0.00000 0.01094 -1.64377 5.19602
|
|
97 5PX 0.00000 0.00302 0.00000 0.00000 0.00000
|
|
98 5PY -0.00671 0.00000 0.00556 -0.00343 0.00215
|
|
99 5PZ 0.00165 0.00000 -0.00342 0.00096 -0.00273
|
|
100 6PX 0.00000 0.01056 0.00000 0.00000 0.00000
|
|
101 6PY -0.01141 0.00000 0.00029 0.07229 -0.03163
|
|
102 6PZ 0.00097 0.00000 0.00390 -0.04028 0.02164
|
|
103 7PX 0.00000 -0.00334 0.00000 0.00000 0.00000
|
|
104 7PY 0.00211 0.00000 -0.03672 0.33173 -0.35076
|
|
105 7PZ -0.00811 0.00000 0.02137 -0.11527 0.38688
|
|
106 8D 0 -0.00172 0.00000 0.00106 0.00023 -0.00031
|
|
107 8D+1 0.00000 0.00120 0.00000 0.00000 0.00000
|
|
108 8D-1 -0.00137 0.00000 0.00039 0.00273 -0.00066
|
|
109 8D+2 -0.00177 0.00000 0.00088 0.00155 -0.00196
|
|
110 8D-2 0.00000 -0.00115 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00337 0.00000 -0.00209 0.00966 0.01131
|
|
112 9D+1 0.00000 0.00204 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00098 0.00000 0.00127 0.00065 -0.00909
|
|
114 9D+2 -0.00238 0.00000 -0.00026 0.00699 0.00053
|
|
115 9D-2 0.00000 0.00066 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.05788 0.00000 0.10786 0.00629 0.00975
|
|
117 2S 0.08129 0.00000 0.14830 -0.24070 -0.08297
|
|
118 3S -0.00456 0.00000 -0.07779 -1.44267 -1.86325
|
|
119 4S 0.00033 0.00000 -0.01094 -1.64377 -5.19602
|
|
120 5PX 0.00000 0.00302 0.00000 0.00000 0.00000
|
|
121 5PY 0.00671 0.00000 0.00556 0.00343 0.00215
|
|
122 5PZ 0.00165 0.00000 0.00342 0.00096 0.00273
|
|
123 6PX 0.00000 0.01056 0.00000 0.00000 0.00000
|
|
124 6PY 0.01141 0.00000 0.00029 -0.07229 -0.03163
|
|
125 6PZ 0.00097 0.00000 -0.00390 -0.04028 -0.02164
|
|
126 7PX 0.00000 -0.00334 0.00000 0.00000 0.00000
|
|
127 7PY -0.00211 0.00000 -0.03672 -0.33173 -0.35076
|
|
128 7PZ -0.00811 0.00000 -0.02137 -0.11527 -0.38688
|
|
129 8D 0 -0.00172 0.00000 -0.00106 0.00023 0.00031
|
|
130 8D+1 0.00000 0.00120 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00137 0.00000 0.00039 -0.00273 -0.00066
|
|
132 8D+2 -0.00177 0.00000 -0.00088 0.00155 0.00196
|
|
133 8D-2 0.00000 0.00115 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00337 0.00000 0.00209 0.00966 -0.01131
|
|
135 9D+1 0.00000 0.00204 0.00000 0.00000 0.00000
|
|
136 9D-1 -0.00098 0.00000 0.00127 -0.00065 -0.00909
|
|
137 9D+2 -0.00238 0.00000 0.00026 0.00699 -0.00053
|
|
138 9D-2 0.00000 -0.00066 0.00000 0.00000 0.00000
|
|
11 12 13 14 15
|
|
(B1)--V (A1)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.06265 0.07641 0.13023 0.13287 0.13303
|
|
1 1 O 1S 0.00000 -0.02148 0.00000 0.00904 0.00000
|
|
2 2S 0.00000 0.04779 0.00000 -0.01654 0.00000
|
|
3 3S 0.00000 0.01251 0.00000 -0.00243 0.00000
|
|
4 4S 0.00000 0.86962 0.00000 -0.95055 0.00000
|
|
5 5S 0.00000 3.90393 0.00000 -4.66293 0.00000
|
|
6 6PX -0.10711 0.00000 0.13943 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.01944
|
|
8 6PZ 0.00000 0.00622 0.00000 -0.02551 0.00000
|
|
9 7PX -0.14056 0.00000 0.18334 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.02106
|
|
11 7PZ 0.00000 -0.03066 0.00000 0.00773 0.00000
|
|
12 8PX -0.11109 0.00000 0.35157 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.19054
|
|
14 8PZ 0.00000 -0.29557 0.00000 0.67304 0.00000
|
|
15 9PX -0.71223 0.00000 0.17396 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.48710
|
|
17 9PZ 0.00000 -0.27559 0.00000 1.22184 0.00000
|
|
18 10D 0 0.00000 -0.00166 0.00000 0.00071 0.00000
|
|
19 10D+1 0.00096 0.00000 0.00556 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00266
|
|
21 10D+2 0.00000 0.00100 0.00000 0.00132 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.02901 0.00000 -0.02957 0.00000
|
|
24 11D+1 -0.01068 0.00000 -0.00175 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00036
|
|
26 11D+2 0.00000 -0.00745 0.00000 -0.00938 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.05217 0.00000 -0.15134 0.00000
|
|
29 12D+1 0.02271 0.00000 -0.06267 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 -0.14336
|
|
31 12D+2 0.00000 0.03351 0.00000 0.01637 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.00288 0.00000 0.00147 0.00000
|
|
34 13F+1 0.00016 0.00000 -0.00312 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.00079
|
|
36 13F+2 0.00000 0.00070 0.00000 0.00002 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00056 0.00000 0.00045 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00076
|
|
40 14F 0 0.00000 0.00481 0.00000 0.00873 0.00000
|
|
41 14F+1 0.00030 0.00000 0.01555 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00979
|
|
43 14F+2 0.00000 -0.00283 0.00000 0.00087 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00070 0.00000 0.00193 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.00533
|
|
47 2 C 1S 0.00000 0.00812 0.00000 0.04506 0.00000
|
|
48 2S 0.00000 -0.03144 0.00000 -0.11071 0.00000
|
|
49 3S 0.00000 -0.00090 0.00000 -0.07570 0.00000
|
|
50 4S 0.00000 0.28175 0.00000 6.97903 0.00000
|
|
51 5S 0.00000 -0.84528 0.00000 11.20744 0.00000
|
|
52 6PX 0.06591 0.00000 -0.20299 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.06475
|
|
54 6PZ 0.00000 0.00882 0.00000 0.05436 0.00000
|
|
55 7PX 0.11794 0.00000 -0.27279 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 -0.01639
|
|
57 7PZ 0.00000 -0.13572 0.00000 0.11838 0.00000
|
|
58 8PX 0.30758 0.00000 -0.12880 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 -3.74002
|
|
60 8PZ 0.00000 -1.72484 0.00000 -0.50878 0.00000
|
|
61 9PX 1.43558 0.00000 0.90778 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 -5.39302
|
|
63 9PZ 0.00000 -2.08681 0.00000 -0.72840 0.00000
|
|
64 10D 0 0.00000 0.00228 0.00000 0.00075 0.00000
|
|
65 10D+1 -0.00926 0.00000 0.01716 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00079
|
|
67 10D+2 0.00000 -0.00154 0.00000 0.00255 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 -0.10460 0.00000 0.15337 0.00000
|
|
70 11D+1 -0.04855 0.00000 -0.06512 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.13114
|
|
72 11D+2 0.00000 -0.05283 0.00000 -0.22938 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -0.65360 0.00000 0.29699 0.00000
|
|
75 12D+1 -0.00577 0.00000 -0.13841 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 1.01377
|
|
77 12D+2 0.00000 -0.36514 0.00000 -0.48792 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 -0.00310 0.00000 0.01608 0.00000
|
|
80 13F+1 -0.00440 0.00000 -0.00331 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00366
|
|
82 13F+2 0.00000 0.00247 0.00000 0.01110 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00199 0.00000 0.00421 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00140
|
|
86 14F 0 0.00000 -0.02566 0.00000 0.10044 0.00000
|
|
87 14F+1 -0.01278 0.00000 -0.01188 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 -0.06653
|
|
89 14F+2 0.00000 0.02802 0.00000 0.12057 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 -0.01892 0.00000 -0.03830 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.07331
|
|
93 3 H 1S 0.00000 0.00410 0.00000 -0.00226 0.00790
|
|
94 2S 0.00000 -0.15114 0.00000 -0.58793 0.40704
|
|
95 3S 0.00000 -1.55373 0.00000 -3.96709 5.61006
|
|
96 4S 0.00000 -0.40994 0.00000 -2.36030 6.29624
|
|
97 5PX 0.00302 0.00000 -0.00934 0.00000 0.00000
|
|
98 5PY 0.00000 -0.00055 0.00000 0.00131 -0.00295
|
|
99 5PZ 0.00000 -0.00312 0.00000 -0.00231 -0.00037
|
|
100 6PX 0.00909 0.00000 -0.03633 0.00000 0.00000
|
|
101 6PY 0.00000 0.04549 0.00000 0.20919 -0.09872
|
|
102 6PZ 0.00000 -0.03351 0.00000 -0.11388 0.06354
|
|
103 7PX -0.13732 0.00000 -0.55094 0.00000 0.00000
|
|
104 7PY 0.00000 0.11166 0.00000 0.84075 -0.78352
|
|
105 7PZ 0.00000 -0.28871 0.00000 -0.33838 0.59466
|
|
106 8D 0 0.00000 -0.00188 0.00000 0.00101 0.00098
|
|
107 8D+1 0.00061 0.00000 -0.00126 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00314 0.00000 0.00827 -0.00330
|
|
109 8D+2 0.00000 0.00285 0.00000 0.00627 -0.00618
|
|
110 8D-2 -0.00099 0.00000 0.00130 0.00000 0.00000
|
|
111 9D 0 0.00000 0.01779 0.00000 0.02445 0.00488
|
|
112 9D+1 -0.02082 0.00000 -0.03133 0.00000 0.00000
|
|
113 9D-1 0.00000 -0.00326 0.00000 -0.01264 0.02146
|
|
114 9D+2 0.00000 -0.00736 0.00000 0.01069 0.05181
|
|
115 9D-2 0.01108 0.00000 0.05569 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00410 0.00000 -0.00226 -0.00790
|
|
117 2S 0.00000 -0.15114 0.00000 -0.58793 -0.40704
|
|
118 3S 0.00000 -1.55373 0.00000 -3.96709 -5.61006
|
|
119 4S 0.00000 -0.40994 0.00000 -2.36030 -6.29624
|
|
120 5PX 0.00302 0.00000 -0.00934 0.00000 0.00000
|
|
121 5PY 0.00000 0.00055 0.00000 -0.00131 -0.00295
|
|
122 5PZ 0.00000 -0.00312 0.00000 -0.00231 0.00037
|
|
123 6PX 0.00909 0.00000 -0.03633 0.00000 0.00000
|
|
124 6PY 0.00000 -0.04549 0.00000 -0.20919 -0.09872
|
|
125 6PZ 0.00000 -0.03351 0.00000 -0.11388 -0.06354
|
|
126 7PX -0.13732 0.00000 -0.55094 0.00000 0.00000
|
|
127 7PY 0.00000 -0.11166 0.00000 -0.84075 -0.78352
|
|
128 7PZ 0.00000 -0.28871 0.00000 -0.33838 -0.59466
|
|
129 8D 0 0.00000 -0.00188 0.00000 0.00101 -0.00098
|
|
130 8D+1 0.00061 0.00000 -0.00126 0.00000 0.00000
|
|
131 8D-1 0.00000 -0.00314 0.00000 -0.00827 -0.00330
|
|
132 8D+2 0.00000 0.00285 0.00000 0.00627 0.00618
|
|
133 8D-2 0.00099 0.00000 -0.00130 0.00000 0.00000
|
|
134 9D 0 0.00000 0.01779 0.00000 0.02445 -0.00488
|
|
135 9D+1 -0.02082 0.00000 -0.03133 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00326 0.00000 0.01264 0.02146
|
|
137 9D+2 0.00000 -0.00736 0.00000 0.01069 -0.05181
|
|
138 9D-2 -0.01108 0.00000 -0.05569 0.00000 0.00000
|
|
16 17 18 19 20
|
|
(A1)--V (B2)--V (B1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 0.17432 0.19914 0.21125 0.21696 0.25463
|
|
1 1 O 1S -0.00927 0.00000 0.00000 -0.01415 0.00000
|
|
2 2S -0.02079 0.00000 0.00000 0.02630 0.00000
|
|
3 3S -0.00757 0.00000 0.00000 0.00484 0.00000
|
|
4 4S 0.57523 0.00000 0.00000 -1.19566 0.00000
|
|
5 5S 3.49150 0.00000 0.00000 -2.31382 0.00000
|
|
6 6PX 0.00000 0.00000 -0.11130 0.00000 0.00000
|
|
7 6PY 0.00000 -0.06801 0.00000 0.00000 0.00000
|
|
8 6PZ 0.03356 0.00000 0.00000 -0.03252 0.00000
|
|
9 7PX 0.00000 0.00000 -0.13236 0.00000 0.00000
|
|
10 7PY 0.00000 -0.08643 0.00000 0.00000 0.00000
|
|
11 7PZ 0.01515 0.00000 0.00000 0.01022 0.00000
|
|
12 8PX 0.00000 0.00000 0.29345 0.00000 0.00000
|
|
13 8PY 0.00000 0.82429 0.00000 0.00000 0.00000
|
|
14 8PZ -0.68744 0.00000 0.00000 0.24135 0.00000
|
|
15 9PX 0.00000 0.00000 2.94387 0.00000 0.00000
|
|
16 9PY 0.00000 3.21200 0.00000 0.00000 0.00000
|
|
17 9PZ -2.83733 0.00000 0.00000 1.00211 0.00000
|
|
18 10D 0 -0.00379 0.00000 0.00000 -0.00054 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00367 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00133 0.00000 0.00000 -0.00114 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00303
|
|
23 11D 0 0.01941 0.00000 0.00000 0.01823 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00959 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.04572 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00411 0.00000 0.00000 -0.01193 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00018
|
|
28 12D 0 0.29333 0.00000 0.00000 -0.04543 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.42815 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.44057 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.07377 0.00000 0.00000 -0.10630 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.00472
|
|
33 13F 0 0.00189 0.00000 0.00000 -0.00240 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.00716 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00406 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00069 0.00000 0.00000 -0.00183 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00261
|
|
38 13F+3 0.00000 0.00000 -0.00028 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00190 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.03509 0.00000 0.00000 -0.00181 0.00000
|
|
41 14F+1 0.00000 0.00000 0.05496 0.00000 0.00000
|
|
42 14F-1 0.00000 0.06416 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00966 0.00000 0.00000 0.02078 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00626
|
|
45 14F+3 0.00000 0.00000 -0.00125 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00825 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.01696 0.00000 0.00000 0.03063 0.00000
|
|
48 2S -0.08558 0.00000 0.00000 -0.09988 0.00000
|
|
49 3S -0.05955 0.00000 0.00000 -0.07205 0.00000
|
|
50 4S 1.68985 0.00000 0.00000 4.92781 0.00000
|
|
51 5S -1.78450 0.00000 0.00000 -0.44655 0.00000
|
|
52 6PX 0.00000 0.00000 0.04075 0.00000 0.00000
|
|
53 6PY 0.00000 0.07067 0.00000 0.00000 0.00000
|
|
54 6PZ 0.01579 0.00000 0.00000 0.05260 0.00000
|
|
55 7PX 0.00000 0.00000 -0.05789 0.00000 0.00000
|
|
56 7PY 0.00000 -0.00349 0.00000 0.00000 0.00000
|
|
57 7PZ -0.47579 0.00000 0.00000 -0.04159 0.00000
|
|
58 8PX 0.00000 0.00000 -0.58289 0.00000 0.00000
|
|
59 8PY 0.00000 -0.36823 0.00000 0.00000 0.00000
|
|
60 8PZ -2.52854 0.00000 0.00000 0.53046 0.00000
|
|
61 9PX 0.00000 0.00000 -1.50630 0.00000 0.00000
|
|
62 9PY 0.00000 -3.26668 0.00000 0.00000 0.00000
|
|
63 9PZ 0.56132 0.00000 0.00000 0.35213 0.00000
|
|
64 10D 0 -0.01637 0.00000 0.00000 -0.00575 0.00000
|
|
65 10D+1 0.00000 0.00000 -0.00691 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00323 0.00000 0.00000 0.00000
|
|
67 10D+2 -0.01379 0.00000 0.00000 -0.01051 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.03541
|
|
69 11D 0 -0.07904 0.00000 0.00000 0.16496 0.00000
|
|
70 11D+1 0.00000 0.00000 -0.23686 0.00000 0.00000
|
|
71 11D-1 0.00000 -0.49341 0.00000 0.00000 0.00000
|
|
72 11D+2 -0.14113 0.00000 0.00000 -0.22286 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 -0.26540
|
|
74 12D 0 0.81348 0.00000 0.00000 0.90944 0.00000
|
|
75 12D+1 0.00000 0.00000 -1.05958 0.00000 0.00000
|
|
76 12D-1 0.00000 -2.38627 0.00000 0.00000 0.00000
|
|
77 12D+2 0.32025 0.00000 0.00000 0.20793 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 -0.51070
|
|
79 13F 0 0.00262 0.00000 0.00000 0.00430 0.00000
|
|
80 13F+1 0.00000 0.00000 -0.00875 0.00000 0.00000
|
|
81 13F-1 0.00000 -0.01501 0.00000 0.00000 0.00000
|
|
82 13F+2 0.01724 0.00000 0.00000 0.01123 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00132
|
|
84 13F+3 0.00000 0.00000 -0.00271 0.00000 0.00000
|
|
85 13F-3 0.00000 -0.00689 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00369 0.00000 0.00000 0.25044 0.00000
|
|
87 14F+1 0.00000 0.00000 -0.05790 0.00000 0.00000
|
|
88 14F-1 0.00000 -0.10926 0.00000 0.00000 0.00000
|
|
89 14F+2 0.06926 0.00000 0.00000 0.19255 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.14516
|
|
91 14F+3 0.00000 0.00000 0.01339 0.00000 0.00000
|
|
92 14F-3 0.00000 -0.02796 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.02447 0.01042 0.00000 0.05291 0.00000
|
|
94 2S -0.38415 -0.39453 0.00000 -0.64633 0.00000
|
|
95 3S -2.15198 -1.40456 0.00000 0.37332 0.00000
|
|
96 4S 0.25833 3.36460 0.00000 0.01095 0.00000
|
|
97 5PX 0.00000 0.00000 0.00284 0.00000 0.00696
|
|
98 5PY 0.00096 -0.00013 0.00000 0.01383 0.00000
|
|
99 5PZ -0.00390 -0.00032 0.00000 -0.00330 0.00000
|
|
100 6PX 0.00000 0.00000 -0.00821 0.00000 0.13119
|
|
101 6PY 0.21787 0.06385 0.00000 0.10776 0.00000
|
|
102 6PZ -0.06318 -0.02415 0.00000 -0.09047 0.00000
|
|
103 7PX 0.00000 0.00000 -0.32072 0.00000 1.70344
|
|
104 7PY 1.44633 -0.18272 0.00000 1.18393 0.00000
|
|
105 7PZ 0.07805 1.23270 0.00000 -0.06538 0.00000
|
|
106 8D 0 0.00208 -0.00158 0.00000 0.00364 0.00000
|
|
107 8D+1 0.00000 0.00000 -0.00347 0.00000 0.00267
|
|
108 8D-1 0.01046 0.00237 0.00000 0.00172 0.00000
|
|
109 8D+2 0.00785 0.00201 0.00000 -0.00132 0.00000
|
|
110 8D-2 0.00000 0.00000 -0.00321 0.00000 -0.00142
|
|
111 9D 0 0.02998 0.08106 0.00000 0.05087 0.00000
|
|
112 9D+1 0.00000 0.00000 0.04060 0.00000 0.11467
|
|
113 9D-1 0.04116 -0.05362 0.00000 0.07902 0.00000
|
|
114 9D+2 0.10060 -0.06595 0.00000 0.02851 0.00000
|
|
115 9D-2 0.00000 0.00000 0.06925 0.00000 -0.21420
|
|
116 4 H 1S 0.02447 -0.01042 0.00000 0.05291 0.00000
|
|
117 2S -0.38415 0.39453 0.00000 -0.64633 0.00000
|
|
118 3S -2.15198 1.40456 0.00000 0.37332 0.00000
|
|
119 4S 0.25833 -3.36460 0.00000 0.01095 0.00000
|
|
120 5PX 0.00000 0.00000 0.00284 0.00000 -0.00696
|
|
121 5PY -0.00096 -0.00013 0.00000 -0.01383 0.00000
|
|
122 5PZ -0.00390 0.00032 0.00000 -0.00330 0.00000
|
|
123 6PX 0.00000 0.00000 -0.00821 0.00000 -0.13119
|
|
124 6PY -0.21787 0.06385 0.00000 -0.10776 0.00000
|
|
125 6PZ -0.06318 0.02415 0.00000 -0.09047 0.00000
|
|
126 7PX 0.00000 0.00000 -0.32072 0.00000 -1.70344
|
|
127 7PY -1.44633 -0.18272 0.00000 -1.18393 0.00000
|
|
128 7PZ 0.07805 -1.23270 0.00000 -0.06538 0.00000
|
|
129 8D 0 0.00208 0.00158 0.00000 0.00364 0.00000
|
|
130 8D+1 0.00000 0.00000 -0.00347 0.00000 -0.00267
|
|
131 8D-1 -0.01046 0.00237 0.00000 -0.00172 0.00000
|
|
132 8D+2 0.00785 -0.00201 0.00000 -0.00132 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00321 0.00000 -0.00142
|
|
134 9D 0 0.02998 -0.08106 0.00000 0.05087 0.00000
|
|
135 9D+1 0.00000 0.00000 0.04060 0.00000 -0.11467
|
|
136 9D-1 -0.04116 -0.05362 0.00000 -0.07902 0.00000
|
|
137 9D+2 0.10060 0.06595 0.00000 0.02851 0.00000
|
|
138 9D-2 0.00000 0.00000 -0.06925 0.00000 -0.21420
|
|
21 22 23 24 25
|
|
(A1)--V (B2)--V (B1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 0.25622 0.27982 0.32009 0.33699 0.33847
|
|
1 1 O 1S 0.04301 0.00000 0.00000 0.02462 0.00000
|
|
2 2S -0.13360 0.00000 0.00000 -0.12137 0.00000
|
|
3 3S -0.04572 0.00000 0.00000 -0.04645 0.00000
|
|
4 4S 1.27091 0.00000 0.00000 1.78201 0.00000
|
|
5 5S 4.88570 0.00000 0.00000 14.23634 0.00000
|
|
6 6PX 0.00000 0.00000 -0.06481 0.00000 0.00000
|
|
7 6PY 0.00000 -0.00907 0.00000 0.00000 0.02045
|
|
8 6PZ 0.01773 0.00000 0.00000 -0.03024 0.00000
|
|
9 7PX 0.00000 0.00000 -0.06637 0.00000 0.00000
|
|
10 7PY 0.00000 -0.04970 0.00000 0.00000 0.08594
|
|
11 7PZ -0.03077 0.00000 0.00000 -0.15943 0.00000
|
|
12 8PX 0.00000 0.00000 -0.41504 0.00000 0.00000
|
|
13 8PY 0.00000 -0.47065 0.00000 0.00000 0.20205
|
|
14 8PZ -0.30573 0.00000 0.00000 -1.27961 0.00000
|
|
15 9PX 0.00000 0.00000 -0.49803 0.00000 0.00000
|
|
16 9PY 0.00000 -3.34814 0.00000 0.00000 -0.92431
|
|
17 9PZ 1.02168 0.00000 0.00000 -4.01070 0.00000
|
|
18 10D 0 -0.00340 0.00000 0.00000 -0.00424 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.00449 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00370 0.00000 0.00000 -0.00054
|
|
21 10D+2 0.00163 0.00000 0.00000 0.00100 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.04887 0.00000 0.00000 0.07752 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.02108 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.01028 0.00000 0.00000 -0.02235
|
|
26 11D+2 -0.01968 0.00000 0.00000 -0.01122 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.30087 0.00000 0.00000 0.21727 0.00000
|
|
29 12D+1 0.00000 0.00000 0.11224 0.00000 0.00000
|
|
30 12D-1 0.00000 0.37925 0.00000 0.00000 -0.03126
|
|
31 12D+2 0.02819 0.00000 0.00000 0.17025 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00741 0.00000 0.00000 -0.00443 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00315 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00691 0.00000 0.00000 0.00360
|
|
36 13F+2 -0.00013 0.00000 0.00000 0.00409 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.00174 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00074 0.00000 0.00000 -0.00094
|
|
40 14F 0 0.03027 0.00000 0.00000 -0.01548 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00201 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.03034 0.00000 0.00000 -0.01128
|
|
43 14F+2 0.00545 0.00000 0.00000 -0.02699 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.01218 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.00532 0.00000 0.00000 0.01142
|
|
47 2 C 1S -0.02077 0.00000 0.00000 0.01023 0.00000
|
|
48 2S 0.06874 0.00000 0.00000 -0.08743 0.00000
|
|
49 3S 0.05154 0.00000 0.00000 -0.04239 0.00000
|
|
50 4S 0.23917 0.00000 0.00000 2.02408 0.00000
|
|
51 5S -0.81954 0.00000 0.00000 -7.20674 0.00000
|
|
52 6PX 0.00000 0.00000 0.14242 0.00000 0.00000
|
|
53 6PY 0.00000 0.10689 0.00000 0.00000 0.06594
|
|
54 6PZ 0.01820 0.00000 0.00000 0.04417 0.00000
|
|
55 7PX 0.00000 0.00000 0.41685 0.00000 0.00000
|
|
56 7PY 0.00000 -0.32755 0.00000 0.00000 0.00502
|
|
57 7PZ -0.06311 0.00000 0.00000 -0.54823 0.00000
|
|
58 8PX 0.00000 0.00000 3.83340 0.00000 0.00000
|
|
59 8PY 0.00000 -2.79401 0.00000 0.00000 3.04276
|
|
60 8PZ -3.78254 0.00000 0.00000 -1.83675 0.00000
|
|
61 9PX 0.00000 0.00000 1.30251 0.00000 0.00000
|
|
62 9PY 0.00000 4.28635 0.00000 0.00000 4.22321
|
|
63 9PZ -2.44084 0.00000 0.00000 0.58692 0.00000
|
|
64 10D 0 -0.02356 0.00000 0.00000 -0.00059 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00734 0.00000 0.00000
|
|
66 10D-1 0.00000 0.01646 0.00000 0.00000 -0.00044
|
|
67 10D+2 -0.00395 0.00000 0.00000 -0.00576 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.13454 0.00000 0.00000 -0.66748 0.00000
|
|
70 11D+1 0.00000 0.00000 -0.16163 0.00000 0.00000
|
|
71 11D-1 0.00000 0.44262 0.00000 0.00000 0.13315
|
|
72 11D+2 0.03935 0.00000 0.00000 -0.47173 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.95386 0.00000 0.00000 -4.21300 0.00000
|
|
75 12D+1 0.00000 0.00000 -0.78008 0.00000 0.00000
|
|
76 12D-1 0.00000 0.76318 0.00000 0.00000 -0.33445
|
|
77 12D+2 -0.15433 0.00000 0.00000 -2.86074 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00944 0.00000 0.00000 -0.02312 0.00000
|
|
80 13F+1 0.00000 0.00000 -0.01399 0.00000 0.00000
|
|
81 13F-1 0.00000 -0.00918 0.00000 0.00000 -0.00212
|
|
82 13F+2 -0.00615 0.00000 0.00000 0.02457 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.01278 0.00000 0.00000
|
|
85 13F-3 0.00000 0.01993 0.00000 0.00000 0.01159
|
|
86 14F 0 -0.09497 0.00000 0.00000 0.11955 0.00000
|
|
87 14F+1 0.00000 0.00000 0.10304 0.00000 0.00000
|
|
88 14F-1 0.00000 0.17422 0.00000 0.00000 -0.40163
|
|
89 14F+2 0.07972 0.00000 0.00000 0.04306 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 -0.19028 0.00000 0.00000
|
|
92 14F-3 0.00000 0.06506 0.00000 0.00000 -0.22585
|
|
93 3 H 1S 0.00681 -0.03432 0.00000 0.02084 0.01573
|
|
94 2S -0.13640 0.60729 0.00000 -0.78730 -0.12302
|
|
95 3S -1.73013 5.58300 0.00000 -5.56794 -1.43496
|
|
96 4S -0.40978 -2.78255 0.00000 0.83958 -3.47682
|
|
97 5PX 0.00000 0.00000 0.00902 0.00000 0.00000
|
|
98 5PY -0.00009 -0.00774 0.00000 0.01123 0.00632
|
|
99 5PZ 0.00078 0.00298 0.00000 0.00455 0.01281
|
|
100 6PX 0.00000 0.00000 -0.17220 0.00000 0.00000
|
|
101 6PY 0.02331 -0.22850 0.00000 0.12631 -0.27179
|
|
102 6PZ 0.08579 0.26181 0.00000 -0.36599 -0.26526
|
|
103 7PX 0.00000 0.00000 -2.61194 0.00000 0.00000
|
|
104 7PY 0.60890 -2.46848 0.00000 -1.15362 -2.25617
|
|
105 7PZ 0.66815 2.11273 0.00000 -4.69714 -1.55533
|
|
106 8D 0 -0.00528 -0.00256 0.00000 0.00006 -0.00472
|
|
107 8D+1 0.00000 0.00000 0.00219 0.00000 0.00000
|
|
108 8D-1 -0.00207 -0.01164 0.00000 0.01516 -0.00408
|
|
109 8D+2 0.00169 -0.00702 0.00000 0.00757 0.00491
|
|
110 8D-2 0.00000 0.00000 -0.00709 0.00000 0.00000
|
|
111 9D 0 0.13388 0.07547 0.00000 -0.23888 -0.32707
|
|
112 9D+1 0.00000 0.00000 -0.14522 0.00000 0.00000
|
|
113 9D-1 -0.07729 -0.20826 0.00000 0.24400 0.03876
|
|
114 9D+2 0.01092 -0.09670 0.00000 -0.13273 -0.30737
|
|
115 9D-2 0.00000 0.00000 0.28365 0.00000 0.00000
|
|
116 4 H 1S 0.00681 0.03432 0.00000 0.02084 -0.01573
|
|
117 2S -0.13640 -0.60729 0.00000 -0.78730 0.12302
|
|
118 3S -1.73013 -5.58300 0.00000 -5.56794 1.43496
|
|
119 4S -0.40978 2.78255 0.00000 0.83958 3.47682
|
|
120 5PX 0.00000 0.00000 0.00902 0.00000 0.00000
|
|
121 5PY 0.00009 -0.00774 0.00000 -0.01123 0.00632
|
|
122 5PZ 0.00078 -0.00298 0.00000 0.00455 -0.01281
|
|
123 6PX 0.00000 0.00000 -0.17220 0.00000 0.00000
|
|
124 6PY -0.02331 -0.22850 0.00000 -0.12631 -0.27179
|
|
125 6PZ 0.08579 -0.26181 0.00000 -0.36599 0.26526
|
|
126 7PX 0.00000 0.00000 -2.61194 0.00000 0.00000
|
|
127 7PY -0.60890 -2.46848 0.00000 1.15362 -2.25617
|
|
128 7PZ 0.66815 -2.11273 0.00000 -4.69714 1.55533
|
|
129 8D 0 -0.00528 0.00256 0.00000 0.00006 0.00472
|
|
130 8D+1 0.00000 0.00000 0.00219 0.00000 0.00000
|
|
131 8D-1 0.00207 -0.01164 0.00000 -0.01516 -0.00408
|
|
132 8D+2 0.00169 0.00702 0.00000 0.00757 -0.00491
|
|
133 8D-2 0.00000 0.00000 0.00709 0.00000 0.00000
|
|
134 9D 0 0.13388 -0.07547 0.00000 -0.23888 0.32707
|
|
135 9D+1 0.00000 0.00000 -0.14522 0.00000 0.00000
|
|
136 9D-1 0.07729 -0.20826 0.00000 -0.24400 0.03876
|
|
137 9D+2 0.01092 0.09670 0.00000 -0.13273 0.30737
|
|
138 9D-2 0.00000 0.00000 -0.28365 0.00000 0.00000
|
|
26 27 28 29 30
|
|
(A1)--V (A1)--V (A2)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 0.35924 0.38715 0.38869 0.39677 0.42047
|
|
1 1 O 1S -0.00790 -0.00103 0.00000 0.00000 0.00000
|
|
2 2S 0.01330 -0.03236 0.00000 0.00000 0.00000
|
|
3 3S 0.01036 -0.01368 0.00000 0.00000 0.00000
|
|
4 4S -1.70207 -0.77057 0.00000 0.00000 0.00000
|
|
5 5S -4.98313 1.29115 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.10512
|
|
7 6PY 0.00000 0.00000 0.00000 -0.01443 0.00000
|
|
8 6PZ -0.00670 0.01199 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.06829
|
|
10 7PY 0.00000 0.00000 0.00000 -0.00139 0.00000
|
|
11 7PZ 0.09361 0.00650 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -2.01021
|
|
13 8PY 0.00000 0.00000 0.00000 1.02979 0.00000
|
|
14 8PZ 1.07756 0.27152 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -2.00848
|
|
16 9PY 0.00000 0.00000 0.00000 -1.03990 0.00000
|
|
17 9PZ 0.51959 -0.80258 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00168 -0.00188 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00889
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00523 0.00000
|
|
21 10D+2 0.00237 0.00171 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.00052 0.00000 0.00000
|
|
23 11D 0 -0.05898 0.04562 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.08226
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00120 0.00000
|
|
26 11D+2 -0.05630 0.01457 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.05787 0.00000 0.00000
|
|
28 12D 0 -0.17310 -0.03830 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.64322
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.51731 0.00000
|
|
31 12D+2 0.08444 -0.09960 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.19260 0.00000 0.00000
|
|
33 13F 0 0.00286 -0.00177 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00627
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.00481 0.00000
|
|
36 13F+2 0.00034 -0.00099 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.00199 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00187
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00167 0.00000
|
|
40 14F 0 0.01376 -0.01802 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.09249
|
|
42 14F-1 0.00000 0.00000 0.00000 0.02294 0.00000
|
|
43 14F+2 0.01412 0.00321 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00268 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.01433
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.01147 0.00000
|
|
47 2 C 1S -0.04552 -0.06765 0.00000 0.00000 0.00000
|
|
48 2S 0.02062 0.26504 0.00000 0.00000 0.00000
|
|
49 3S -0.14883 -0.00896 0.00000 0.00000 0.00000
|
|
50 4S 10.45649 19.94206 0.00000 0.00000 0.00000
|
|
51 5S 10.86043 5.35484 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 -0.00678
|
|
53 6PY 0.00000 0.00000 0.00000 -0.10846 0.00000
|
|
54 6PZ -0.05275 -0.06724 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.21412
|
|
56 7PY 0.00000 0.00000 0.00000 -1.01682 0.00000
|
|
57 7PZ -0.05711 -0.70489 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.41498
|
|
59 8PY 0.00000 0.00000 0.00000 -16.91792 0.00000
|
|
60 8PZ -2.07688 -3.63088 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.43117
|
|
62 9PY 0.00000 0.00000 0.00000 -1.77118 0.00000
|
|
63 9PZ -0.76326 -0.13019 0.00000 0.00000 0.00000
|
|
64 10D 0 0.01213 -0.01714 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00069
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00781 0.00000
|
|
67 10D+2 -0.01217 0.01057 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00789 0.00000 0.00000
|
|
69 11D 0 0.28515 0.01538 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.51006
|
|
71 11D-1 0.00000 0.00000 0.00000 0.82021 0.00000
|
|
72 11D+2 -0.56753 -0.62256 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.27467 0.00000 0.00000
|
|
74 12D 0 0.84403 -0.21068 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 2.97523
|
|
76 12D-1 0.00000 0.00000 0.00000 3.47745 0.00000
|
|
77 12D+2 -2.27705 -0.20619 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 3.53673 0.00000 0.00000
|
|
79 13F 0 0.03851 0.00940 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00122
|
|
81 13F-1 0.00000 0.00000 0.00000 -0.00903 0.00000
|
|
82 13F+2 0.02734 0.03881 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00717 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 -0.00349
|
|
85 13F-3 0.00000 0.00000 0.00000 0.01883 0.00000
|
|
86 14F 0 0.29752 0.28116 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.30029
|
|
88 14F-1 0.00000 0.00000 0.00000 -0.62818 0.00000
|
|
89 14F+2 0.39648 0.24975 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 -0.16587 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.14036
|
|
92 14F-3 0.00000 0.00000 0.00000 0.11491 0.00000
|
|
93 3 H 1S 0.01688 -0.01344 0.00000 -0.02755 0.00000
|
|
94 2S -1.67074 -1.60828 0.00000 1.79974 0.00000
|
|
95 3S -6.59774 -10.81809 0.00000 26.74444 0.00000
|
|
96 4S -1.41902 -1.04914 0.00000 2.46936 0.00000
|
|
97 5PX 0.00000 0.00000 0.01656 0.00000 -0.01147
|
|
98 5PY -0.00056 -0.01471 0.00000 0.01230 0.00000
|
|
99 5PZ -0.00573 0.00450 0.00000 -0.00310 0.00000
|
|
100 6PX 0.00000 0.00000 -0.19984 0.00000 0.15256
|
|
101 6PY 0.37437 0.51754 0.00000 -0.75278 0.00000
|
|
102 6PZ -0.20823 -0.39078 0.00000 0.11885 0.00000
|
|
103 7PX 0.00000 0.00000 -3.40391 0.00000 1.31116
|
|
104 7PY 0.05476 3.49691 0.00000 -7.62259 0.00000
|
|
105 7PZ 0.37822 -2.81351 0.00000 3.22841 0.00000
|
|
106 8D 0 0.00484 -0.00124 0.00000 -0.00887 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00886 0.00000 0.00756
|
|
108 8D-1 0.02648 0.01412 0.00000 -0.01751 0.00000
|
|
109 8D+2 0.01093 0.01317 0.00000 -0.02093 0.00000
|
|
110 8D-2 0.00000 0.00000 -0.00145 0.00000 0.00325
|
|
111 9D 0 0.02177 0.04023 0.00000 -0.21264 0.00000
|
|
112 9D+1 0.00000 0.00000 -0.22760 0.00000 0.09192
|
|
113 9D-1 -0.17555 0.27710 0.00000 -0.02319 0.00000
|
|
114 9D+2 -0.06188 0.09900 0.00000 -0.20393 0.00000
|
|
115 9D-2 0.00000 0.00000 0.24642 0.00000 -0.12261
|
|
116 4 H 1S 0.01688 -0.01344 0.00000 0.02755 0.00000
|
|
117 2S -1.67074 -1.60828 0.00000 -1.79974 0.00000
|
|
118 3S -6.59774 -10.81809 0.00000 -26.74444 0.00000
|
|
119 4S -1.41902 -1.04914 0.00000 -2.46936 0.00000
|
|
120 5PX 0.00000 0.00000 -0.01656 0.00000 -0.01147
|
|
121 5PY 0.00056 0.01471 0.00000 0.01230 0.00000
|
|
122 5PZ -0.00573 0.00450 0.00000 0.00310 0.00000
|
|
123 6PX 0.00000 0.00000 0.19984 0.00000 0.15256
|
|
124 6PY -0.37437 -0.51754 0.00000 -0.75278 0.00000
|
|
125 6PZ -0.20823 -0.39078 0.00000 -0.11885 0.00000
|
|
126 7PX 0.00000 0.00000 3.40391 0.00000 1.31116
|
|
127 7PY -0.05476 -3.49691 0.00000 -7.62259 0.00000
|
|
128 7PZ 0.37822 -2.81351 0.00000 -3.22841 0.00000
|
|
129 8D 0 0.00484 -0.00124 0.00000 0.00887 0.00000
|
|
130 8D+1 0.00000 0.00000 -0.00886 0.00000 0.00756
|
|
131 8D-1 -0.02648 -0.01412 0.00000 -0.01751 0.00000
|
|
132 8D+2 0.01093 0.01317 0.00000 0.02093 0.00000
|
|
133 8D-2 0.00000 0.00000 -0.00145 0.00000 -0.00325
|
|
134 9D 0 0.02177 0.04023 0.00000 0.21264 0.00000
|
|
135 9D+1 0.00000 0.00000 0.22760 0.00000 0.09192
|
|
136 9D-1 0.17555 -0.27710 0.00000 -0.02319 0.00000
|
|
137 9D+2 -0.06188 0.09900 0.00000 0.20393 0.00000
|
|
138 9D-2 0.00000 0.00000 0.24642 0.00000 0.12261
|
|
31 32 33 34 35
|
|
(A1)--V (B2)--V (B1)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 0.48470 0.49767 0.56073 0.56863 0.66873
|
|
1 1 O 1S 0.00466 0.00000 0.00000 -0.05974 -0.04182
|
|
2 2S 0.04616 0.00000 0.00000 0.16419 0.06022
|
|
3 3S 0.03126 0.00000 0.00000 0.06269 0.03159
|
|
4 4S -0.81815 0.00000 0.00000 5.61800 1.54461
|
|
5 5S -1.28769 0.00000 0.00000 10.10442 6.57040
|
|
6 6PX 0.00000 0.00000 0.02566 0.00000 0.00000
|
|
7 6PY 0.00000 -0.15445 0.00000 0.00000 0.00000
|
|
8 6PZ 0.09836 0.00000 0.00000 -0.07521 -0.00678
|
|
9 7PX 0.00000 0.00000 0.02707 0.00000 0.00000
|
|
10 7PY 0.00000 -0.15159 0.00000 0.00000 0.00000
|
|
11 7PZ 0.13239 0.00000 0.00000 -0.32804 -0.05941
|
|
12 8PX 0.00000 0.00000 -1.71735 0.00000 0.00000
|
|
13 8PY 0.00000 -2.08484 0.00000 0.00000 0.00000
|
|
14 8PZ 2.45174 0.00000 0.00000 -0.38616 1.99304
|
|
15 9PX 0.00000 0.00000 -1.02542 0.00000 0.00000
|
|
16 9PY 0.00000 -2.01323 0.00000 0.00000 0.00000
|
|
17 9PZ 0.58991 0.00000 0.00000 -1.30405 -0.07496
|
|
18 10D 0 0.00626 0.00000 0.00000 0.00668 -0.00503
|
|
19 10D+1 0.00000 0.00000 0.00198 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.01428 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00097 0.00000 0.00000 -0.00262 -0.00194
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.11967 0.00000 0.00000 0.01801 -0.04263
|
|
24 11D+1 0.00000 0.00000 0.09443 0.00000 0.00000
|
|
25 11D-1 0.00000 0.10833 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.00588 0.00000 0.00000 0.00408 -0.02600
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.59011 0.00000 0.00000 -0.52994 -1.39983
|
|
29 12D+1 0.00000 0.00000 1.14383 0.00000 0.00000
|
|
30 12D-1 0.00000 0.36793 0.00000 0.00000 0.00000
|
|
31 12D+2 0.18788 0.00000 0.00000 0.15978 -0.31889
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00402 0.00000 0.00000 -0.00760 -0.01588
|
|
34 13F+1 0.00000 0.00000 0.01201 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.00043 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00456 0.00000 0.00000 0.00448 -0.00844
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.00315 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00306 0.00000 0.00000 0.00000
|
|
40 14F 0 0.07082 0.00000 0.00000 0.05682 0.15167
|
|
41 14F+1 0.00000 0.00000 -0.15505 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.06986 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.03320 0.00000 0.00000 -0.03212 0.06055
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.02084 0.00000 0.00000
|
|
46 14F-3 0.00000 -0.01922 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00571 0.00000 0.00000 0.05573 0.01159
|
|
48 2S 0.12720 0.00000 0.00000 -0.00900 0.00831
|
|
49 3S 0.07151 0.00000 0.00000 0.17673 0.01292
|
|
50 4S 7.92349 0.00000 0.00000 -2.95064 12.15728
|
|
51 5S 2.76506 0.00000 0.00000 -1.46351 -1.64367
|
|
52 6PX 0.00000 0.00000 -0.25486 0.00000 0.00000
|
|
53 6PY 0.00000 0.13170 0.00000 0.00000 0.00000
|
|
54 6PZ -0.02081 0.00000 0.00000 0.01883 -0.10564
|
|
55 7PX 0.00000 0.00000 -0.04790 0.00000 0.00000
|
|
56 7PY 0.00000 0.40311 0.00000 0.00000 0.00000
|
|
57 7PZ 0.98463 0.00000 0.00000 0.27472 0.55319
|
|
58 8PX 0.00000 0.00000 5.91303 0.00000 0.00000
|
|
59 8PY 0.00000 0.66989 0.00000 0.00000 0.00000
|
|
60 8PZ 4.37170 0.00000 0.00000 -6.95797 -5.95095
|
|
61 9PX 0.00000 0.00000 0.41854 0.00000 0.00000
|
|
62 9PY 0.00000 1.15786 0.00000 0.00000 0.00000
|
|
63 9PZ 0.60452 0.00000 0.00000 -1.03819 -0.59708
|
|
64 10D 0 0.00163 0.00000 0.00000 0.05014 0.02273
|
|
65 10D+1 0.00000 0.00000 -0.01867 0.00000 0.00000
|
|
66 10D-1 0.00000 -0.00913 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00737 0.00000 0.00000 -0.01986 0.04389
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.02811 0.00000 0.00000 -0.31418 0.23685
|
|
70 11D+1 0.00000 0.00000 0.49074 0.00000 0.00000
|
|
71 11D-1 0.00000 0.80197 0.00000 0.00000 0.00000
|
|
72 11D+2 -0.15502 0.00000 0.00000 0.27868 -0.06657
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -5.44508 0.00000 0.00000 -4.63054 -5.48999
|
|
75 12D+1 0.00000 0.00000 -0.31357 0.00000 0.00000
|
|
76 12D-1 0.00000 5.10075 0.00000 0.00000 0.00000
|
|
77 12D+2 -3.19940 0.00000 0.00000 -1.80101 -3.19931
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00974 0.00000 0.00000 0.00447 -0.00052
|
|
80 13F+1 0.00000 0.00000 0.01672 0.00000 0.00000
|
|
81 13F-1 0.00000 0.02227 0.00000 0.00000 0.00000
|
|
82 13F+2 -0.01377 0.00000 0.00000 -0.01704 -0.01781
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 -0.00071 0.00000 0.00000
|
|
85 13F-3 0.00000 0.01024 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00626 0.00000 0.00000 -0.73283 0.17012
|
|
87 14F+1 0.00000 0.00000 0.38627 0.00000 0.00000
|
|
88 14F-1 0.00000 0.11151 0.00000 0.00000 0.00000
|
|
89 14F+2 -0.08905 0.00000 0.00000 -0.29498 0.59245
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 -0.18012 0.00000 0.00000
|
|
92 14F-3 0.00000 0.08887 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.02642 -0.04330 0.00000 0.08055 -0.05910
|
|
94 2S 0.32265 0.73840 0.00000 1.50418 -2.13542
|
|
95 3S -4.33156 2.13163 0.00000 -5.84739 -7.39131
|
|
96 4S -0.27435 -1.15823 0.00000 -0.10922 0.02860
|
|
97 5PX 0.00000 0.00000 0.03399 0.00000 0.00000
|
|
98 5PY 0.00451 -0.01291 0.00000 -0.02214 0.01496
|
|
99 5PZ 0.02505 0.01743 0.00000 -0.00812 -0.02337
|
|
100 6PX 0.00000 0.00000 -0.33160 0.00000 0.00000
|
|
101 6PY -0.17151 -0.10018 0.00000 -0.07059 -0.11409
|
|
102 6PZ -0.09200 0.05630 0.00000 0.20045 0.09238
|
|
103 7PX 0.00000 0.00000 -1.85119 0.00000 0.00000
|
|
104 7PY -2.22718 -0.06973 0.00000 -0.56669 -0.38551
|
|
105 7PZ -4.59545 -2.75606 0.00000 -2.18220 -3.33874
|
|
106 8D 0 -0.00355 0.00731 0.00000 -0.01298 -0.00528
|
|
107 8D+1 0.00000 0.00000 0.00329 0.00000 0.00000
|
|
108 8D-1 -0.01382 -0.00648 0.00000 -0.00694 -0.00730
|
|
109 8D+2 -0.00803 0.00000 0.00000 0.00158 -0.01280
|
|
110 8D-2 0.00000 0.00000 -0.00355 0.00000 0.00000
|
|
111 9D 0 -0.21177 -0.19971 0.00000 0.02959 0.21071
|
|
112 9D+1 0.00000 0.00000 -0.15719 0.00000 0.00000
|
|
113 9D-1 0.04914 0.20559 0.00000 -0.23162 -0.19325
|
|
114 9D+2 -0.21737 0.09326 0.00000 0.01663 -0.09039
|
|
115 9D-2 0.00000 0.00000 0.26587 0.00000 0.00000
|
|
116 4 H 1S 0.02642 0.04330 0.00000 0.08055 -0.05910
|
|
117 2S 0.32265 -0.73840 0.00000 1.50418 -2.13542
|
|
118 3S -4.33156 -2.13163 0.00000 -5.84739 -7.39131
|
|
119 4S -0.27435 1.15823 0.00000 -0.10922 0.02860
|
|
120 5PX 0.00000 0.00000 0.03399 0.00000 0.00000
|
|
121 5PY -0.00451 -0.01291 0.00000 0.02214 -0.01496
|
|
122 5PZ 0.02505 -0.01743 0.00000 -0.00812 -0.02337
|
|
123 6PX 0.00000 0.00000 -0.33160 0.00000 0.00000
|
|
124 6PY 0.17151 -0.10018 0.00000 0.07059 0.11409
|
|
125 6PZ -0.09200 -0.05630 0.00000 0.20045 0.09238
|
|
126 7PX 0.00000 0.00000 -1.85119 0.00000 0.00000
|
|
127 7PY 2.22718 -0.06973 0.00000 0.56669 0.38551
|
|
128 7PZ -4.59545 2.75606 0.00000 -2.18220 -3.33874
|
|
129 8D 0 -0.00355 -0.00731 0.00000 -0.01298 -0.00528
|
|
130 8D+1 0.00000 0.00000 0.00329 0.00000 0.00000
|
|
131 8D-1 0.01382 -0.00648 0.00000 0.00694 0.00730
|
|
132 8D+2 -0.00803 0.00000 0.00000 0.00158 -0.01280
|
|
133 8D-2 0.00000 0.00000 0.00355 0.00000 0.00000
|
|
134 9D 0 -0.21177 0.19971 0.00000 0.02959 0.21071
|
|
135 9D+1 0.00000 0.00000 -0.15719 0.00000 0.00000
|
|
136 9D-1 -0.04914 0.20559 0.00000 0.23162 0.19325
|
|
137 9D+2 -0.21737 -0.09326 0.00000 0.01663 -0.09039
|
|
138 9D-2 0.00000 0.00000 -0.26587 0.00000 0.00000
|
|
36 37 38 39 40
|
|
(B2)--V (A1)--V (B2)--V (A2)--V (B1)--V
|
|
Eigenvalues -- 0.67521 0.72506 0.76352 0.82006 0.83244
|
|
1 1 O 1S 0.00000 0.01151 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.16009 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.03644 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 2.25758 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 5.71990 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.10197
|
|
7 6PY 0.01721 0.00000 0.05232 0.00000 0.00000
|
|
8 6PZ 0.00000 0.10348 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.22929
|
|
10 7PY -0.04883 0.00000 0.00893 0.00000 0.00000
|
|
11 7PZ 0.00000 0.03998 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.49346
|
|
13 8PY -4.11922 0.00000 2.83044 0.00000 0.00000
|
|
14 8PZ 0.00000 -0.88557 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 1.63608
|
|
16 9PY -2.80739 0.00000 -0.01629 0.00000 0.00000
|
|
17 9PZ 0.00000 -2.09939 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.02742 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.02662
|
|
20 10D-1 0.00436 0.00000 0.00223 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.01021 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.01998 0.00000
|
|
23 11D 0 0.00000 0.02247 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.03415
|
|
25 11D-1 0.17820 0.00000 -0.03793 0.00000 0.00000
|
|
26 11D+2 0.00000 0.03061 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.04309 0.00000
|
|
28 12D 0 0.00000 1.05498 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -1.45951
|
|
30 12D-1 2.25767 0.00000 -1.51436 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.30283 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 -1.06608 0.00000
|
|
33 13F 0 0.00000 0.00508 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.01442
|
|
35 13F-1 0.01328 0.00000 -0.01289 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.00257 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.01456 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00144
|
|
39 13F-3 0.00231 0.00000 0.00785 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.07011 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.14129
|
|
42 14F-1 -0.18776 0.00000 0.12558 0.00000 0.00000
|
|
43 14F+2 0.00000 0.02176 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.09806 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.00694
|
|
46 14F-3 -0.01350 0.00000 -0.05175 0.00000 0.00000
|
|
47 2 C 1S 0.00000 -0.09058 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.20181 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.01363 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 -4.06786 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 -3.36837 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 -0.08393
|
|
53 6PY -0.15988 0.00000 0.15344 0.00000 0.00000
|
|
54 6PZ 0.00000 0.18711 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 -0.52023
|
|
56 7PY -0.40509 0.00000 0.10750 0.00000 0.00000
|
|
57 7PZ 0.00000 -0.24972 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.23404
|
|
59 8PY 11.18506 0.00000 -26.12584 0.00000 0.00000
|
|
60 8PZ 0.00000 -1.69496 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 -0.57660
|
|
62 9PY 3.45352 0.00000 -2.61799 0.00000 0.00000
|
|
63 9PZ 0.00000 0.58990 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 -0.01750 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.04248
|
|
66 10D-1 -0.03646 0.00000 -0.01564 0.00000 0.00000
|
|
67 10D+2 0.00000 -0.01169 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.02983 0.00000
|
|
69 11D 0 0.00000 -0.35974 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 -0.48790
|
|
71 11D-1 0.82665 0.00000 -0.09712 0.00000 0.00000
|
|
72 11D+2 0.00000 0.03123 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 -1.14335 0.00000
|
|
74 12D 0 0.00000 -1.35016 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -1.53038
|
|
76 12D-1 1.73041 0.00000 3.83678 0.00000 0.00000
|
|
77 12D+2 0.00000 -0.86627 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 1.21877 0.00000
|
|
79 13F 0 0.00000 0.00999 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 -0.02051
|
|
81 13F-1 0.02000 0.00000 0.00364 0.00000 0.00000
|
|
82 13F+2 0.00000 0.01563 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00017 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 -0.01924
|
|
85 13F-3 0.03037 0.00000 -0.00432 0.00000 0.00000
|
|
86 14F 0 0.00000 -0.24212 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.12165
|
|
88 14F-1 1.43340 0.00000 -0.46908 0.00000 0.00000
|
|
89 14F+2 0.00000 -0.02006 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.73071 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.05222
|
|
92 14F-3 0.10911 0.00000 0.53606 0.00000 0.00000
|
|
93 3 H 1S 0.08679 -0.01864 -0.02461 0.00000 0.00000
|
|
94 2S 0.67420 -0.29480 2.49183 0.00000 0.00000
|
|
95 3S -10.99122 -0.54613 28.16907 0.00000 0.00000
|
|
96 4S -2.62578 0.47452 2.20835 0.00000 0.00000
|
|
97 5PX 0.00000 0.00000 0.00000 -0.01136 0.01497
|
|
98 5PY -0.02259 0.00682 -0.03983 0.00000 0.00000
|
|
99 5PZ -0.01152 -0.00828 -0.01077 0.00000 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 0.31658 -0.22447
|
|
101 6PY 0.21093 0.08752 -0.06592 0.00000 0.00000
|
|
102 6PZ 0.53217 0.06800 0.18890 0.00000 0.00000
|
|
103 7PX 0.00000 0.00000 0.00000 0.15263 -0.78976
|
|
104 7PY 2.33330 -0.66429 -4.77686 0.00000 0.00000
|
|
105 7PZ -1.78039 -1.14657 4.10603 0.00000 0.00000
|
|
106 8D 0 0.00695 0.01068 -0.01121 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.01380 -0.01295
|
|
108 8D-1 -0.01131 0.01355 -0.00919 0.00000 0.00000
|
|
109 8D+2 0.00805 0.00456 -0.01808 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 -0.00619 -0.00883
|
|
111 9D 0 0.29195 -0.19552 0.53507 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.22508 0.26136
|
|
113 9D-1 -0.44578 -0.07490 0.38100 0.00000 0.00000
|
|
114 9D+2 0.02404 0.17288 0.43778 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 -0.83860 0.50224
|
|
116 4 H 1S -0.08679 -0.01864 0.02461 0.00000 0.00000
|
|
117 2S -0.67420 -0.29480 -2.49183 0.00000 0.00000
|
|
118 3S 10.99122 -0.54613 -28.16907 0.00000 0.00000
|
|
119 4S 2.62578 0.47452 -2.20835 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.01136 0.01497
|
|
121 5PY -0.02259 -0.00682 -0.03983 0.00000 0.00000
|
|
122 5PZ 0.01152 -0.00828 0.01077 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 -0.31658 -0.22447
|
|
124 6PY 0.21093 -0.08752 -0.06592 0.00000 0.00000
|
|
125 6PZ -0.53217 0.06800 -0.18890 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 -0.15263 -0.78976
|
|
127 7PY 2.33330 0.66429 -4.77686 0.00000 0.00000
|
|
128 7PZ 1.78039 -1.14657 -4.10603 0.00000 0.00000
|
|
129 8D 0 -0.00695 0.01068 0.01121 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 -0.01380 -0.01295
|
|
131 8D-1 -0.01131 -0.01355 -0.00919 0.00000 0.00000
|
|
132 8D+2 -0.00805 0.00456 0.01808 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 -0.00619 0.00883
|
|
134 9D 0 -0.29195 -0.19552 -0.53507 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 -0.22508 0.26136
|
|
136 9D-1 -0.44578 0.07490 0.38100 0.00000 0.00000
|
|
137 9D+2 -0.02404 0.17288 -0.43778 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 -0.83860 -0.50224
|
|
41 42 43 44 45
|
|
(A1)--V (A1)--V (A2)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 0.83967 0.85816 0.87686 0.88162 0.92718
|
|
1 1 O 1S 0.03275 0.00270 0.00000 0.00000 0.00000
|
|
2 2S -0.13204 -0.00669 0.00000 0.00000 0.00000
|
|
3 3S -0.03024 0.00639 0.00000 0.00000 0.00000
|
|
4 4S -5.51011 -1.24409 0.00000 0.00000 0.00000
|
|
5 5S -6.13393 -0.34451 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.04418 -0.01258
|
|
8 6PZ -0.00416 0.04826 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.18782 0.04057
|
|
11 7PZ 0.21352 0.16530 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 1.84102 3.14649
|
|
14 8PZ 3.20489 1.87798 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.23043 -0.96502
|
|
17 9PZ 0.86206 0.12354 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00121 0.00350 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00739 0.01943
|
|
21 10D+2 -0.01626 0.03462 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.03705 0.00000 0.00000
|
|
23 11D 0 -0.10565 -0.06054 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.05096 -0.08704
|
|
26 11D+2 0.02468 -0.09520 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.09921 0.00000 0.00000
|
|
28 12D 0 -0.87478 -0.52323 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -1.83889 -0.44257
|
|
31 12D+2 -1.17093 1.08654 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 1.43996 0.00000 0.00000
|
|
33 13F 0 -0.00276 0.00394 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.02042 0.01216
|
|
36 13F+2 -0.01516 0.00682 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.01024 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00249 0.00211
|
|
40 14F 0 0.07414 0.03264 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.17209 -0.06354
|
|
43 14F+2 0.12113 -0.04065 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.07618 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.01295 -0.01247
|
|
47 2 C 1S 0.06854 0.02384 0.00000 0.00000 0.00000
|
|
48 2S -0.27372 -0.21248 0.00000 0.00000 0.00000
|
|
49 3S -0.35973 -0.31679 0.00000 0.00000 0.00000
|
|
50 4S 31.13903 19.06641 0.00000 0.00000 0.00000
|
|
51 5S 7.86918 6.82557 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 -0.16210 0.08532
|
|
54 6PZ 0.16230 0.14209 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 -0.09424 -0.34477
|
|
57 7PZ 0.25694 0.08140 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 -3.03993 -16.28759
|
|
60 8PZ -5.02562 -5.66778 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.82232 0.61782
|
|
63 9PZ -0.34281 -0.82040 0.00000 0.00000 0.00000
|
|
64 10D 0 -0.02523 -0.00436 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.01577 -0.02274
|
|
67 10D+2 -0.00564 0.01530 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.04162 0.00000 0.00000
|
|
69 11D 0 0.91682 0.20634 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 -1.10533 1.76221
|
|
72 11D+2 -1.14949 -1.01654 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 -0.82955 0.00000 0.00000
|
|
74 12D 0 2.43200 -1.43815 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.40930 2.50623
|
|
77 12D+2 0.63063 -3.46989 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 -2.54564 0.00000 0.00000
|
|
79 13F 0 0.06229 0.07578 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 -0.01519 -0.02687
|
|
82 13F+2 0.05847 0.07818 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.01624 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 -0.01320 0.03433
|
|
86 14F 0 0.81814 0.31069 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 -0.59915 -2.23302
|
|
89 14F+2 1.14465 0.55994 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.06940 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 -0.13279 -0.31735
|
|
93 3 H 1S 0.07260 0.05159 0.00000 0.02068 0.01122
|
|
94 2S -3.66272 -3.16676 0.00000 -0.12615 3.31196
|
|
95 3S -10.99936 -10.24279 0.00000 3.11188 20.45847
|
|
96 4S -0.96019 -0.88200 0.00000 -0.65891 -0.31513
|
|
97 5PX 0.00000 0.00000 -0.00669 0.00000 0.00000
|
|
98 5PY -0.00873 0.01683 0.00000 0.00143 0.01680
|
|
99 5PZ -0.02699 -0.02005 0.00000 0.01579 0.05301
|
|
100 6PX 0.00000 0.00000 0.09960 0.00000 0.00000
|
|
101 6PY 1.17910 0.83422 0.00000 0.36975 -1.48461
|
|
102 6PZ -0.36546 -0.53017 0.00000 -0.46726 -0.68513
|
|
103 7PX 0.00000 0.00000 2.56772 0.00000 0.00000
|
|
104 7PY 3.82726 0.32014 0.00000 -1.64774 -5.83048
|
|
105 7PZ -0.06206 -1.23368 0.00000 -0.37694 1.38315
|
|
106 8D 0 0.00779 0.00296 0.00000 -0.00650 -0.03691
|
|
107 8D+1 0.00000 0.00000 0.00385 0.00000 0.00000
|
|
108 8D-1 0.03586 0.05550 0.00000 0.00265 -0.02089
|
|
109 8D+2 0.03334 0.02533 0.00000 0.02975 -0.02878
|
|
110 8D-2 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
111 9D 0 0.46112 -0.00404 0.00000 -0.02800 -1.09703
|
|
112 9D+1 0.00000 0.00000 0.42864 0.00000 0.00000
|
|
113 9D-1 -0.11448 -0.38843 0.00000 0.38272 0.66500
|
|
114 9D+2 0.03897 0.05464 0.00000 -0.53212 -0.60793
|
|
115 9D-2 0.00000 0.00000 -0.51038 0.00000 0.00000
|
|
116 4 H 1S 0.07260 0.05159 0.00000 -0.02068 -0.01122
|
|
117 2S -3.66272 -3.16676 0.00000 0.12615 -3.31196
|
|
118 3S -10.99936 -10.24279 0.00000 -3.11188 -20.45847
|
|
119 4S -0.96019 -0.88200 0.00000 0.65891 0.31513
|
|
120 5PX 0.00000 0.00000 0.00669 0.00000 0.00000
|
|
121 5PY 0.00873 -0.01683 0.00000 0.00143 0.01680
|
|
122 5PZ -0.02699 -0.02005 0.00000 -0.01579 -0.05301
|
|
123 6PX 0.00000 0.00000 -0.09960 0.00000 0.00000
|
|
124 6PY -1.17910 -0.83422 0.00000 0.36975 -1.48461
|
|
125 6PZ -0.36546 -0.53017 0.00000 0.46726 0.68513
|
|
126 7PX 0.00000 0.00000 -2.56772 0.00000 0.00000
|
|
127 7PY -3.82726 -0.32014 0.00000 -1.64774 -5.83048
|
|
128 7PZ -0.06206 -1.23368 0.00000 0.37694 -1.38315
|
|
129 8D 0 0.00779 0.00296 0.00000 0.00650 0.03691
|
|
130 8D+1 0.00000 0.00000 -0.00385 0.00000 0.00000
|
|
131 8D-1 -0.03586 -0.05550 0.00000 0.00265 -0.02089
|
|
132 8D+2 0.03334 0.02533 0.00000 -0.02975 0.02878
|
|
133 8D-2 0.00000 0.00000 -0.00021 0.00000 0.00000
|
|
134 9D 0 0.46112 -0.00404 0.00000 0.02800 1.09703
|
|
135 9D+1 0.00000 0.00000 -0.42864 0.00000 0.00000
|
|
136 9D-1 0.11448 0.38843 0.00000 0.38272 0.66500
|
|
137 9D+2 0.03897 0.05464 0.00000 0.53212 0.60793
|
|
138 9D-2 0.00000 0.00000 -0.51038 0.00000 0.00000
|
|
46 47 48 49 50
|
|
(B1)--V (A1)--V (B1)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 0.93467 0.93724 0.97561 0.99988 1.01856
|
|
1 1 O 1S 0.00000 -0.06263 0.00000 -0.02108 0.00000
|
|
2 2S 0.00000 -0.01106 0.00000 0.12260 0.00000
|
|
3 3S 0.00000 -0.02982 0.00000 0.01108 0.00000
|
|
4 4S 0.00000 1.79773 0.00000 2.70816 0.00000
|
|
5 5S 0.00000 6.74391 0.00000 3.49570 0.00000
|
|
6 6PX 0.03026 0.00000 0.02339 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.05186 0.00000 -0.01718 0.00000
|
|
9 7PX 0.12885 0.00000 -0.03513 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.10261 0.00000 -0.23636 0.00000
|
|
12 8PX 0.65068 0.00000 -1.33213 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -2.65178 0.00000 -3.14236 0.00000
|
|
15 9PX -0.28973 0.00000 0.13103 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 -1.42792 0.00000 -1.37578 0.00000
|
|
18 10D 0 0.00000 -0.00799 0.00000 -0.02537 0.00000
|
|
19 10D+1 0.01063 0.00000 0.00820 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00344 0.00000 -0.01242 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00513
|
|
23 11D 0 0.00000 0.21697 0.00000 0.20346 0.00000
|
|
24 11D+1 -0.08012 0.00000 0.03582 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.02003 0.00000 0.05653 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.05583
|
|
28 12D 0 0.00000 1.18947 0.00000 0.25939 0.00000
|
|
29 12D+1 -0.57592 0.00000 1.56054 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00490 0.00000 -0.08630 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -0.38710
|
|
33 13F 0 0.00000 -0.00416 0.00000 -0.00708 0.00000
|
|
34 13F+1 -0.01127 0.00000 0.01626 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00408 0.00000 0.00642 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00430
|
|
38 13F+3 -0.00468 0.00000 0.00716 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.10838 0.00000 -0.06020 0.00000
|
|
41 14F+1 0.13229 0.00000 -0.13086 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.01544 0.00000 -0.05234 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.00011
|
|
45 14F+3 0.03081 0.00000 -0.04889 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.04388 0.00000 0.05291 0.00000
|
|
48 2S 0.00000 -0.25851 0.00000 -0.05671 0.00000
|
|
49 3S 0.00000 -0.27504 0.00000 0.07132 0.00000
|
|
50 4S 0.00000 16.03005 0.00000 -2.35135 0.00000
|
|
51 5S 0.00000 -0.78473 0.00000 -1.35871 0.00000
|
|
52 6PX -0.08169 0.00000 0.02863 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.11073 0.00000 -0.03761 0.00000
|
|
55 7PX 0.49688 0.00000 0.57218 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 -2.24723 0.00000 -1.24716 0.00000
|
|
58 8PX 2.54613 0.00000 2.02229 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 -3.44238 0.00000 -0.87914 0.00000
|
|
61 9PX 0.70469 0.00000 0.05702 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 -0.09224 0.00000 0.44934 0.00000
|
|
64 10D 0 0.00000 -0.03502 0.00000 -0.02323 0.00000
|
|
65 10D+1 0.02145 0.00000 -0.00978 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 -0.01713 0.00000 -0.00607 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.04620
|
|
69 11D 0 0.00000 -1.25856 0.00000 -1.12964 0.00000
|
|
70 11D+1 -1.17634 0.00000 0.49803 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 -1.82952 0.00000 -0.65060 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 -0.38835
|
|
74 12D 0 0.00000 -2.14253 0.00000 1.51857 0.00000
|
|
75 12D+1 -0.28408 0.00000 -1.20288 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 -0.99886 0.00000 0.51520 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 -1.62034
|
|
79 13F 0 0.00000 -0.03490 0.00000 -0.05252 0.00000
|
|
80 13F+1 -0.05322 0.00000 -0.00681 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.08610 0.00000 0.04259 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00420
|
|
84 13F+3 0.02832 0.00000 -0.00614 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 1.08642 0.00000 -0.13785 0.00000
|
|
87 14F+1 -0.01223 0.00000 0.63745 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.61806 0.00000 -0.44248 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.40711
|
|
91 14F+3 -0.66508 0.00000 0.32985 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00000 0.04870 0.00000 0.03698 0.00000
|
|
94 2S 0.00000 -3.95400 0.00000 0.08576 0.00000
|
|
95 3S 0.00000 -8.86822 0.00000 -1.09552 0.00000
|
|
96 4S 0.00000 -0.11366 0.00000 0.11985 0.00000
|
|
97 5PX 0.01013 0.00000 -0.00880 0.00000 -0.02769
|
|
98 5PY 0.00000 0.01930 0.00000 -0.00788 0.00000
|
|
99 5PZ 0.00000 0.02677 0.00000 0.00824 0.00000
|
|
100 6PX -0.19853 0.00000 0.23375 0.00000 0.49232
|
|
101 6PY 0.00000 0.98088 0.00000 0.29982 0.00000
|
|
102 6PZ 0.00000 -1.33604 0.00000 -0.29747 0.00000
|
|
103 7PX -1.78368 0.00000 -0.84787 0.00000 1.67469
|
|
104 7PY 0.00000 1.71671 0.00000 0.94631 0.00000
|
|
105 7PZ 0.00000 -3.54122 0.00000 -0.70488 0.00000
|
|
106 8D 0 0.00000 -0.01327 0.00000 0.02648 0.00000
|
|
107 8D+1 0.00918 0.00000 -0.03112 0.00000 -0.03831
|
|
108 8D-1 0.00000 0.04317 0.00000 0.02274 0.00000
|
|
109 8D+2 0.00000 0.04291 0.00000 -0.01094 0.00000
|
|
110 8D-2 -0.00459 0.00000 -0.02575 0.00000 -0.02071
|
|
111 9D 0 0.00000 -0.10964 0.00000 -1.02105 0.00000
|
|
112 9D+1 -0.74266 0.00000 0.97828 0.00000 1.05736
|
|
113 9D-1 0.00000 1.30041 0.00000 0.39196 0.00000
|
|
114 9D+2 0.00000 -0.31672 0.00000 0.47164 0.00000
|
|
115 9D-2 0.82940 0.00000 0.52475 0.00000 -0.21473
|
|
116 4 H 1S 0.00000 0.04870 0.00000 0.03698 0.00000
|
|
117 2S 0.00000 -3.95400 0.00000 0.08576 0.00000
|
|
118 3S 0.00000 -8.86822 0.00000 -1.09552 0.00000
|
|
119 4S 0.00000 -0.11366 0.00000 0.11985 0.00000
|
|
120 5PX 0.01013 0.00000 -0.00880 0.00000 0.02769
|
|
121 5PY 0.00000 -0.01930 0.00000 0.00788 0.00000
|
|
122 5PZ 0.00000 0.02677 0.00000 0.00824 0.00000
|
|
123 6PX -0.19853 0.00000 0.23375 0.00000 -0.49232
|
|
124 6PY 0.00000 -0.98088 0.00000 -0.29982 0.00000
|
|
125 6PZ 0.00000 -1.33604 0.00000 -0.29747 0.00000
|
|
126 7PX -1.78368 0.00000 -0.84787 0.00000 -1.67469
|
|
127 7PY 0.00000 -1.71671 0.00000 -0.94631 0.00000
|
|
128 7PZ 0.00000 -3.54122 0.00000 -0.70488 0.00000
|
|
129 8D 0 0.00000 -0.01327 0.00000 0.02648 0.00000
|
|
130 8D+1 0.00918 0.00000 -0.03112 0.00000 0.03831
|
|
131 8D-1 0.00000 -0.04317 0.00000 -0.02274 0.00000
|
|
132 8D+2 0.00000 0.04291 0.00000 -0.01094 0.00000
|
|
133 8D-2 0.00459 0.00000 0.02575 0.00000 -0.02071
|
|
134 9D 0 0.00000 -0.10964 0.00000 -1.02105 0.00000
|
|
135 9D+1 -0.74266 0.00000 0.97828 0.00000 -1.05736
|
|
136 9D-1 0.00000 -1.30041 0.00000 -0.39196 0.00000
|
|
137 9D+2 0.00000 -0.31672 0.00000 0.47164 0.00000
|
|
138 9D-2 -0.82940 0.00000 -0.52475 0.00000 -0.21473
|
|
51 52 53 54 55
|
|
(B2)--V (A1)--V (A1)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 1.02314 1.03913 1.06667 1.08320 1.09968
|
|
1 1 O 1S 0.00000 -0.01402 -0.01753 0.00000 0.00000
|
|
2 2S 0.00000 0.01922 0.06575 0.00000 0.00000
|
|
3 3S 0.00000 0.04528 0.02208 0.00000 0.00000
|
|
4 4S 0.00000 -6.58506 -2.53360 0.00000 0.00000
|
|
5 5S 0.00000 -7.67939 0.24585 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.22431 0.00000
|
|
7 6PY -0.02863 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.28103 -0.02573 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 -0.52371 0.00000
|
|
10 7PY -0.08543 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.07027 0.05620 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 4.18884 0.00000
|
|
13 8PY -3.23801 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 2.83439 0.80151 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.70224 0.00000
|
|
16 9PY -1.10745 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.47241 -0.37079 0.00000 0.00000
|
|
18 10D 0 0.00000 0.02178 0.00491 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.02775 0.00000
|
|
20 10D-1 -0.01441 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.00065 -0.00465 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00483
|
|
23 11D 0 0.00000 -0.35144 -0.05219 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.26164 0.00000
|
|
25 11D-1 0.06237 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.01320 0.04225 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.01071
|
|
28 12D 0 0.00000 1.00061 -0.29755 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -1.31299 0.00000
|
|
30 12D-1 1.44888 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.04785 -0.65870 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.55707
|
|
33 13F 0 0.00000 0.03510 -0.00693 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.01560 0.00000
|
|
35 13F-1 0.01458 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.00105 -0.00801 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.01605
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.00734 0.00000
|
|
39 13F-3 -0.00093 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.07452 0.10754 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.18021 0.00000
|
|
42 14F-1 -0.06281 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 -0.00400 0.04101 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.10151
|
|
45 14F+3 0.00000 0.00000 0.00000 0.03989 0.00000
|
|
46 14F-3 0.00319 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.06857 -0.05556 0.00000 0.00000
|
|
48 2S 0.00000 -0.24050 -0.25772 0.00000 0.00000
|
|
49 3S 0.00000 -0.32130 -0.41321 0.00000 0.00000
|
|
50 4S 0.00000 10.92012 11.25906 0.00000 0.00000
|
|
51 5S 0.00000 3.92315 0.99347 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 -0.00661 0.00000
|
|
53 6PY 0.25832 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 -0.18053 -0.02417 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 -0.38125 0.00000
|
|
56 7PY -2.28042 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.41652 0.24972 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 -0.88411 0.00000
|
|
59 8PY 3.35285 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 7.74588 -0.93996 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.04174 0.00000
|
|
62 9PY 0.83770 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.94042 0.13786 0.00000 0.00000
|
|
64 10D 0 0.00000 0.07713 0.06578 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.03611 0.00000
|
|
66 10D-1 0.08417 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00596 0.04237 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 -0.03657
|
|
69 11D 0 0.00000 1.29927 -0.83697 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 -1.09271 0.00000
|
|
71 11D-1 1.72542 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 -0.51456 -1.45360 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.06492
|
|
74 12D 0 0.00000 0.36079 -0.27323 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 -1.97605 0.00000
|
|
76 12D-1 0.40068 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 -0.83858 -0.85104 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.10354
|
|
79 13F 0 0.00000 0.13031 0.01815 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 -0.00919 0.00000
|
|
81 13F-1 -0.02269 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.02892 0.06192 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 -0.00822
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
85 13F-3 0.06455 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.35464 1.24796 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 -1.15565 0.00000
|
|
88 14F-1 0.97889 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.17799 0.97556 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 -0.78867
|
|
91 14F+3 0.00000 0.00000 0.00000 -0.41461 0.00000
|
|
92 14F-3 0.19852 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S -0.10170 0.02169 -0.02132 0.00000 0.00000
|
|
94 2S 1.64988 -1.05011 -3.67796 0.00000 0.00000
|
|
95 3S 2.15726 -0.47523 -3.51910 0.00000 0.00000
|
|
96 4S -0.03884 -0.22439 -0.00289 0.00000 0.00000
|
|
97 5PX 0.00000 0.00000 0.00000 0.02094 0.04236
|
|
98 5PY 0.01285 0.01630 0.02981 0.00000 0.00000
|
|
99 5PZ -0.01987 0.01310 -0.00831 0.00000 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 -0.43147 -0.81308
|
|
101 6PY -1.11428 0.22765 0.54357 0.00000 0.00000
|
|
102 6PZ 1.21362 -0.45436 -0.85007 0.00000 0.00000
|
|
103 7PX 0.00000 0.00000 0.00000 -0.96001 -0.70751
|
|
104 7PY -2.08819 -0.58636 -0.49984 0.00000 0.00000
|
|
105 7PZ 1.10868 -1.10827 -0.97485 0.00000 0.00000
|
|
106 8D 0 0.00561 0.01229 0.00007 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 -0.00934 -0.02205
|
|
108 8D-1 -0.05253 0.01800 0.05368 0.00000 0.00000
|
|
109 8D+2 -0.02414 0.00449 0.03281 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 -0.00211 -0.02625
|
|
111 9D 0 0.14236 -0.37226 -0.58948 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 -0.44547 0.13975
|
|
113 9D-1 -1.52245 0.11183 -0.04863 0.00000 0.00000
|
|
114 9D+2 -0.98799 0.10582 -1.28704 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.36621 1.32421
|
|
116 4 H 1S 0.10170 0.02169 -0.02132 0.00000 0.00000
|
|
117 2S -1.64988 -1.05011 -3.67796 0.00000 0.00000
|
|
118 3S -2.15726 -0.47523 -3.51910 0.00000 0.00000
|
|
119 4S 0.03884 -0.22439 -0.00289 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.02094 -0.04236
|
|
121 5PY 0.01285 -0.01630 -0.02981 0.00000 0.00000
|
|
122 5PZ 0.01987 0.01310 -0.00831 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 -0.43147 0.81308
|
|
124 6PY -1.11428 -0.22765 -0.54357 0.00000 0.00000
|
|
125 6PZ -1.21362 -0.45436 -0.85007 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 -0.96001 0.70751
|
|
127 7PY -2.08819 0.58636 0.49984 0.00000 0.00000
|
|
128 7PZ -1.10868 -1.10827 -0.97485 0.00000 0.00000
|
|
129 8D 0 -0.00561 0.01229 0.00007 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 -0.00934 0.02205
|
|
131 8D-1 -0.05253 -0.01800 -0.05368 0.00000 0.00000
|
|
132 8D+2 0.02414 0.00449 0.03281 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00211 -0.02625
|
|
134 9D 0 -0.14236 -0.37226 -0.58948 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 -0.44547 -0.13975
|
|
136 9D-1 -1.52245 -0.11183 0.04863 0.00000 0.00000
|
|
137 9D+2 0.98799 0.10582 -1.28704 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 -0.36621 1.32421
|
|
56 57 58 59 60
|
|
(B2)--V (B1)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 1.10244 1.25608 1.27473 1.29820 1.37100
|
|
1 1 O 1S 0.00000 0.00000 -0.08636 0.00000 -0.05242
|
|
2 2S 0.00000 0.00000 0.06706 0.00000 0.05931
|
|
3 3S 0.00000 0.00000 -0.01085 0.00000 0.01820
|
|
4 4S 0.00000 0.00000 -1.57685 0.00000 -4.43557
|
|
5 5S 0.00000 0.00000 -0.54540 0.00000 -3.59273
|
|
6 6PX 0.00000 0.03794 0.00000 0.00000 0.00000
|
|
7 6PY 0.16466 0.00000 0.00000 0.17227 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.03094 0.00000 -0.10440
|
|
9 7PX 0.00000 0.19960 0.00000 0.00000 0.00000
|
|
10 7PY 0.34585 0.00000 0.00000 0.34650 0.00000
|
|
11 7PZ 0.00000 0.00000 0.22240 0.00000 0.10041
|
|
12 8PX 0.00000 -1.95438 0.00000 0.00000 0.00000
|
|
13 8PY -1.26001 0.00000 0.00000 -7.37594 0.00000
|
|
14 8PZ 0.00000 0.00000 -4.53874 0.00000 1.16066
|
|
15 9PX 0.00000 -0.52667 0.00000 0.00000 0.00000
|
|
16 9PY -0.47480 0.00000 0.00000 -1.15122 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.52349 0.00000 0.62929
|
|
18 10D 0 0.00000 0.00000 -0.03317 0.00000 0.00053
|
|
19 10D+1 0.00000 -0.01302 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.02705 0.00000 0.00000 -0.03279 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00389 0.00000 0.00028
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.10836 0.00000 -0.09987
|
|
24 11D+1 0.00000 0.06188 0.00000 0.00000 0.00000
|
|
25 11D-1 0.20401 0.00000 0.00000 0.33812 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.00955 0.00000 -0.06421
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 2.18794 0.00000 0.12671
|
|
29 12D+1 0.00000 1.18921 0.00000 0.00000 0.00000
|
|
30 12D-1 -1.01254 0.00000 0.00000 3.30180 0.00000
|
|
31 12D+2 0.00000 0.00000 -1.05538 0.00000 0.98552
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.01345 0.00000 -0.00564
|
|
34 13F+1 0.00000 0.01130 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.01479 0.00000 0.00000 0.01858 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.01803 0.00000 0.02017
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00346 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00076 0.00000 0.00000 0.00757 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.23782 0.00000 0.02778
|
|
41 14F+1 0.00000 -0.18879 0.00000 0.00000 0.00000
|
|
42 14F-1 0.04498 0.00000 0.00000 -0.32805 0.00000
|
|
43 14F+2 0.00000 0.00000 0.14048 0.00000 -0.08423
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.03416 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00440 0.00000 0.00000 -0.04573 0.00000
|
|
47 2 C 1S 0.00000 0.00000 -0.01014 0.00000 0.00177
|
|
48 2S 0.00000 0.00000 -0.55797 0.00000 -0.24786
|
|
49 3S 0.00000 0.00000 -0.60954 0.00000 -0.29672
|
|
50 4S 0.00000 0.00000 -0.43793 0.00000 6.21737
|
|
51 5S 0.00000 0.00000 -1.06024 0.00000 2.43228
|
|
52 6PX 0.00000 0.11997 0.00000 0.00000 0.00000
|
|
53 6PY -0.02789 0.00000 0.00000 0.04837 0.00000
|
|
54 6PZ 0.00000 0.00000 -0.18593 0.00000 -0.15277
|
|
55 7PX 0.00000 1.45973 0.00000 0.00000 0.00000
|
|
56 7PY -0.58568 0.00000 0.00000 0.09640 0.00000
|
|
57 7PZ 0.00000 0.00000 -3.53908 0.00000 -0.47012
|
|
58 8PX 0.00000 2.50426 0.00000 0.00000 0.00000
|
|
59 8PY -5.96647 0.00000 0.00000 12.12917 0.00000
|
|
60 8PZ 0.00000 0.00000 0.18583 0.00000 0.80895
|
|
61 9PX 0.00000 0.18239 0.00000 0.00000 0.00000
|
|
62 9PY -0.76106 0.00000 0.00000 1.24879 0.00000
|
|
63 9PZ 0.00000 0.00000 0.01591 0.00000 -0.22286
|
|
64 10D 0 0.00000 0.00000 -0.08598 0.00000 -0.01969
|
|
65 10D+1 0.00000 0.02149 0.00000 0.00000 0.00000
|
|
66 10D-1 -0.02525 0.00000 0.00000 -0.02004 0.00000
|
|
67 10D+2 0.00000 0.00000 -0.05219 0.00000 -0.04667
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.32813 0.00000 1.08101
|
|
70 11D+1 0.00000 0.82045 0.00000 0.00000 0.00000
|
|
71 11D-1 0.90058 0.00000 0.00000 2.62080 0.00000
|
|
72 11D+2 0.00000 0.00000 -0.67689 0.00000 -0.15306
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 4.99469 0.00000 1.41370
|
|
75 12D+1 0.00000 0.45491 0.00000 0.00000 0.00000
|
|
76 12D-1 4.80257 0.00000 0.00000 1.11622 0.00000
|
|
77 12D+2 0.00000 0.00000 2.52604 0.00000 0.08215
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.04637 0.00000 0.00160
|
|
80 13F+1 0.00000 0.08745 0.00000 0.00000 0.00000
|
|
81 13F-1 0.01894 0.00000 0.00000 0.10749 0.00000
|
|
82 13F+2 0.00000 0.00000 0.05224 0.00000 0.12822
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 -0.07590 0.00000 0.00000 0.00000
|
|
85 13F-3 0.01606 0.00000 0.00000 -0.01217 0.00000
|
|
86 14F 0 0.00000 0.00000 1.02061 0.00000 1.29759
|
|
87 14F+1 0.00000 -0.12429 0.00000 0.00000 0.00000
|
|
88 14F-1 0.06035 0.00000 0.00000 1.86461 0.00000
|
|
89 14F+2 0.00000 0.00000 1.47972 0.00000 -0.93619
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.71659 0.00000 0.00000 0.00000
|
|
92 14F-3 0.04023 0.00000 0.00000 1.06237 0.00000
|
|
93 3 H 1S 0.03323 0.00000 0.08417 -0.00544 0.00198
|
|
94 2S 2.07591 0.00000 -3.22451 0.90639 -0.96490
|
|
95 3S 8.35778 0.00000 3.06192 -8.99557 -0.32016
|
|
96 4S 0.57496 0.00000 0.13121 -0.93306 -0.24048
|
|
97 5PX 0.00000 0.00754 0.00000 0.00000 0.00000
|
|
98 5PY -0.00319 0.00000 0.01564 -0.00662 0.00462
|
|
99 5PZ 0.01856 0.00000 -0.01535 -0.01645 -0.02687
|
|
100 6PX 0.00000 -0.00301 0.00000 0.00000 0.00000
|
|
101 6PY -0.43422 0.00000 1.07073 -0.12571 0.51612
|
|
102 6PZ 0.08964 0.00000 -0.49147 1.13064 0.09377
|
|
103 7PX 0.00000 -0.61781 0.00000 0.00000 0.00000
|
|
104 7PY -1.47792 0.00000 1.75880 1.48727 0.40608
|
|
105 7PZ -1.21108 0.00000 2.89050 -2.18479 1.30288
|
|
106 8D 0 0.03155 0.00000 0.02179 0.01299 -0.00997
|
|
107 8D+1 0.00000 0.02047 0.00000 0.00000 0.00000
|
|
108 8D-1 -0.00349 0.00000 0.05457 -0.04910 0.04142
|
|
109 8D+2 -0.02374 0.00000 0.04004 0.03943 0.03458
|
|
110 8D-2 0.00000 -0.01719 0.00000 0.00000 0.00000
|
|
111 9D 0 -0.97984 0.00000 0.39547 0.40315 1.04553
|
|
112 9D+1 0.00000 -0.53800 0.00000 0.00000 0.00000
|
|
113 9D-1 -0.21087 0.00000 0.10370 0.39194 -0.41254
|
|
114 9D+2 0.25256 0.00000 0.43569 -0.65316 -0.18076
|
|
115 9D-2 0.00000 0.65126 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.03323 0.00000 0.08417 0.00544 0.00198
|
|
117 2S -2.07591 0.00000 -3.22451 -0.90639 -0.96490
|
|
118 3S -8.35778 0.00000 3.06192 8.99557 -0.32016
|
|
119 4S -0.57496 0.00000 0.13121 0.93306 -0.24048
|
|
120 5PX 0.00000 0.00754 0.00000 0.00000 0.00000
|
|
121 5PY -0.00319 0.00000 -0.01564 -0.00662 -0.00462
|
|
122 5PZ -0.01856 0.00000 -0.01535 0.01645 -0.02687
|
|
123 6PX 0.00000 -0.00301 0.00000 0.00000 0.00000
|
|
124 6PY -0.43422 0.00000 -1.07073 -0.12571 -0.51612
|
|
125 6PZ -0.08964 0.00000 -0.49147 -1.13064 0.09377
|
|
126 7PX 0.00000 -0.61781 0.00000 0.00000 0.00000
|
|
127 7PY -1.47792 0.00000 -1.75880 1.48727 -0.40608
|
|
128 7PZ 1.21108 0.00000 2.89050 2.18479 1.30288
|
|
129 8D 0 -0.03155 0.00000 0.02179 -0.01299 -0.00997
|
|
130 8D+1 0.00000 0.02047 0.00000 0.00000 0.00000
|
|
131 8D-1 -0.00349 0.00000 -0.05457 -0.04910 -0.04142
|
|
132 8D+2 0.02374 0.00000 0.04004 -0.03943 0.03458
|
|
133 8D-2 0.00000 0.01719 0.00000 0.00000 0.00000
|
|
134 9D 0 0.97984 0.00000 0.39547 -0.40315 1.04553
|
|
135 9D+1 0.00000 -0.53800 0.00000 0.00000 0.00000
|
|
136 9D-1 -0.21087 0.00000 -0.10370 0.39194 0.41254
|
|
137 9D+2 -0.25256 0.00000 0.43569 0.65316 -0.18076
|
|
138 9D-2 0.00000 -0.65126 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
(B1)--V (A1)--V (B2)--V (A2)--V (B2)--V
|
|
Eigenvalues -- 1.38561 1.46028 1.47411 1.50939 1.57164
|
|
1 1 O 1S 0.00000 0.02604 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 -0.09579 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 -0.00147 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 6.52500 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 5.29768 0.00000 0.00000 0.00000
|
|
6 6PX -0.04236 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.06869 0.00000 0.01516
|
|
8 6PZ 0.00000 -0.01800 0.00000 0.00000 0.00000
|
|
9 7PX -0.13651 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.17582 0.00000 0.06687
|
|
11 7PZ 0.00000 -0.22664 0.00000 0.00000 0.00000
|
|
12 8PX -3.45308 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -5.81705 0.00000 -2.86441
|
|
14 8PZ 0.00000 -2.21467 0.00000 0.00000 0.00000
|
|
15 9PX -0.92318 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -1.06021 0.00000 0.28492
|
|
17 9PZ 0.00000 -1.39444 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.01536 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.03163 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.02856 0.00000 -0.00285
|
|
21 10D+2 0.00000 -0.00882 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.01467 0.00000
|
|
23 11D 0 0.00000 -0.20843 0.00000 0.00000 0.00000
|
|
24 11D+1 0.09630 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.14017 0.00000 0.02302
|
|
26 11D+2 0.00000 0.01163 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.05727 0.00000
|
|
28 12D 0 0.00000 0.93233 0.00000 0.00000 0.00000
|
|
29 12D+1 1.77615 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 2.48602 0.00000 0.81487
|
|
31 12D+2 0.00000 0.53438 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 -1.62954 0.00000
|
|
33 13F 0 0.00000 0.03477 0.00000 0.00000 0.00000
|
|
34 13F+1 0.02804 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.01736 0.00000 0.00543
|
|
36 13F+2 0.00000 0.01726 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.03544 0.00000
|
|
38 13F+3 -0.00292 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00637 0.00000 -0.00162
|
|
40 14F 0 0.00000 -0.06195 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.26325 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.23384 0.00000 0.01070
|
|
43 14F+2 0.00000 -0.11472 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.22948 0.00000
|
|
45 14F+3 0.00760 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.05745 0.00000 0.00326
|
|
47 2 C 1S 0.00000 0.03400 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 -0.30145 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 -0.28683 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 -1.09076 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 0.68718 0.00000 0.00000 0.00000
|
|
52 6PX 0.20920 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.01303 0.00000 0.19827
|
|
54 6PZ 0.00000 -0.20231 0.00000 0.00000 0.00000
|
|
55 7PX 1.34570 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.68595 0.00000 1.94650
|
|
57 7PZ 0.00000 -1.75385 0.00000 0.00000 0.00000
|
|
58 8PX 4.81250 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 13.06784 0.00000 24.35938
|
|
60 8PZ 0.00000 -5.91769 0.00000 0.00000 0.00000
|
|
61 9PX 0.29146 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 1.02907 0.00000 1.49830
|
|
63 9PZ 0.00000 -0.29066 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.04291 0.00000 0.00000 0.00000
|
|
65 10D+1 0.01756 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.03483 0.00000 -0.01948
|
|
67 10D+2 0.00000 -0.05063 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 -0.02369 0.00000
|
|
69 11D 0 0.00000 -0.89951 0.00000 0.00000 0.00000
|
|
70 11D+1 1.69039 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 1.34977 0.00000 -2.07648
|
|
72 11D+2 0.00000 -0.69794 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.84019 0.00000
|
|
74 12D 0 0.00000 -1.31074 0.00000 0.00000 0.00000
|
|
75 12D+1 0.57815 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.80216 0.00000 -3.32911
|
|
77 12D+2 0.00000 -1.27976 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 1.61848 0.00000
|
|
79 13F 0 0.00000 0.14669 0.00000 0.00000 0.00000
|
|
80 13F+1 0.04042 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.05731 0.00000 -0.04104
|
|
82 13F+2 0.00000 0.11339 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 -0.09930 0.00000
|
|
84 13F+3 0.07475 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.12688 0.00000 0.01572
|
|
86 14F 0 0.00000 -1.92805 0.00000 0.00000 0.00000
|
|
87 14F+1 0.73570 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 1.50386 0.00000 1.51872
|
|
89 14F+2 0.00000 -0.83655 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 2.28685 0.00000
|
|
91 14F+3 -1.30774 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 -1.27949 0.00000 -1.38368
|
|
93 3 H 1S 0.00000 -0.06863 -0.02539 0.00000 0.02968
|
|
94 2S 0.00000 -0.50630 -1.09193 0.00000 -5.79784
|
|
95 3S 0.00000 -4.65132 -12.55358 0.00000 -23.80457
|
|
96 4S 0.00000 -0.13853 -0.86756 0.00000 -1.28896
|
|
97 5PX 0.05475 0.00000 0.00000 -0.01578 0.00000
|
|
98 5PY 0.00000 -0.01612 -0.03086 0.00000 0.02623
|
|
99 5PZ 0.00000 -0.01850 -0.00640 0.00000 0.01231
|
|
100 6PX -0.94472 0.00000 0.00000 0.44825 0.00000
|
|
101 6PY 0.00000 1.12671 0.61295 0.00000 0.58299
|
|
102 6PZ 0.00000 -0.35699 0.53796 0.00000 -0.78308
|
|
103 7PX -0.88941 0.00000 0.00000 -1.48853 0.00000
|
|
104 7PY 0.00000 -0.13477 3.28721 0.00000 3.99626
|
|
105 7PZ 0.00000 -0.78834 -1.83941 0.00000 -3.45822
|
|
106 8D 0 0.00000 -0.00636 0.00439 0.00000 0.02527
|
|
107 8D+1 0.00764 0.00000 0.00000 0.01559 0.00000
|
|
108 8D-1 0.00000 0.08851 -0.00591 0.00000 0.01614
|
|
109 8D+2 0.00000 0.07139 -0.01076 0.00000 0.04511
|
|
110 8D-2 0.00452 0.00000 0.00000 -0.02111 0.00000
|
|
111 9D 0 0.00000 -0.51576 0.27367 0.00000 -0.59350
|
|
112 9D+1 -0.48375 0.00000 0.00000 -1.05117 0.00000
|
|
113 9D-1 0.00000 -0.50025 -0.65714 0.00000 -0.10312
|
|
114 9D+2 0.00000 0.08539 1.05734 0.00000 -0.40398
|
|
115 9D-2 -0.03187 0.00000 0.00000 0.25559 0.00000
|
|
116 4 H 1S 0.00000 -0.06863 0.02539 0.00000 -0.02968
|
|
117 2S 0.00000 -0.50630 1.09193 0.00000 5.79784
|
|
118 3S 0.00000 -4.65132 12.55358 0.00000 23.80457
|
|
119 4S 0.00000 -0.13853 0.86756 0.00000 1.28896
|
|
120 5PX 0.05475 0.00000 0.00000 0.01578 0.00000
|
|
121 5PY 0.00000 0.01612 -0.03086 0.00000 0.02623
|
|
122 5PZ 0.00000 -0.01850 0.00640 0.00000 -0.01231
|
|
123 6PX -0.94472 0.00000 0.00000 -0.44825 0.00000
|
|
124 6PY 0.00000 -1.12671 0.61295 0.00000 0.58299
|
|
125 6PZ 0.00000 -0.35699 -0.53796 0.00000 0.78308
|
|
126 7PX -0.88941 0.00000 0.00000 1.48853 0.00000
|
|
127 7PY 0.00000 0.13477 3.28721 0.00000 3.99626
|
|
128 7PZ 0.00000 -0.78834 1.83941 0.00000 3.45822
|
|
129 8D 0 0.00000 -0.00636 -0.00439 0.00000 -0.02527
|
|
130 8D+1 0.00764 0.00000 0.00000 -0.01559 0.00000
|
|
131 8D-1 0.00000 -0.08851 -0.00591 0.00000 0.01614
|
|
132 8D+2 0.00000 0.07139 0.01076 0.00000 -0.04511
|
|
133 8D-2 -0.00452 0.00000 0.00000 -0.02111 0.00000
|
|
134 9D 0 0.00000 -0.51576 -0.27367 0.00000 0.59350
|
|
135 9D+1 -0.48375 0.00000 0.00000 1.05117 0.00000
|
|
136 9D-1 0.00000 0.50025 -0.65714 0.00000 -0.10312
|
|
137 9D+2 0.00000 0.08539 -1.05734 0.00000 0.40398
|
|
138 9D-2 0.03187 0.00000 0.00000 0.25559 0.00000
|
|
66 67 68 69 70
|
|
(A1)--V (B1)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 1.59556 1.62886 1.70827 1.72275 1.83582
|
|
1 1 O 1S -0.00129 0.00000 -0.01624 0.00000 0.00000
|
|
2 2S -0.12638 0.00000 0.16606 0.00000 0.00000
|
|
3 3S -0.02245 0.00000 0.06429 0.00000 0.00000
|
|
4 4S 1.42344 0.00000 -9.79694 0.00000 0.00000
|
|
5 5S 3.82989 0.00000 -5.09063 0.00000 0.00000
|
|
6 6PX 0.00000 -0.10974 0.00000 0.00000 0.10860
|
|
7 6PY 0.00000 0.00000 0.00000 -0.12439 0.00000
|
|
8 6PZ -0.14210 0.00000 0.08543 0.00000 0.00000
|
|
9 7PX 0.00000 -0.54348 0.00000 0.00000 0.54749
|
|
10 7PY 0.00000 0.00000 0.00000 -0.48074 0.00000
|
|
11 7PZ -0.57992 0.00000 0.91685 0.00000 0.00000
|
|
12 8PX 0.00000 0.52265 0.00000 0.00000 2.93156
|
|
13 8PY 0.00000 0.00000 0.00000 -0.71220 0.00000
|
|
14 8PZ 4.44103 0.00000 2.30754 0.00000 0.00000
|
|
15 9PX 0.00000 0.49880 0.00000 0.00000 0.39247
|
|
16 9PY 0.00000 0.00000 0.00000 -1.00142 0.00000
|
|
17 9PZ -0.17657 0.00000 0.52402 0.00000 0.00000
|
|
18 10D 0 0.00874 0.00000 -0.00253 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.00009 0.00000 0.00000 0.03968
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.04194 0.00000
|
|
21 10D+2 0.01832 0.00000 0.00248 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.12883 0.00000 -0.05089 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00880 0.00000 0.00000 -0.00198
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.03580 0.00000
|
|
26 11D+2 0.02518 0.00000 -0.14751 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -2.21758 0.00000 0.28376 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.63092 0.00000 0.00000 -1.63101
|
|
30 12D-1 0.00000 0.00000 0.00000 0.51348 0.00000
|
|
31 12D+2 -0.30831 0.00000 0.07445 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.01545 0.00000 0.01929 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00499 0.00000 0.00000 -0.02643
|
|
35 13F-1 0.00000 0.00000 0.00000 0.03228 0.00000
|
|
36 13F+2 -0.02562 0.00000 0.00879 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.00402 0.00000 0.00000 0.01758
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.00719 0.00000
|
|
40 14F 0 0.20284 0.00000 -0.05106 0.00000 0.00000
|
|
41 14F+1 0.00000 0.14238 0.00000 0.00000 0.28940
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.29971 0.00000
|
|
43 14F+2 0.20844 0.00000 0.02729 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.03149 0.00000 0.00000 -0.14383
|
|
46 14F-3 0.00000 0.00000 0.00000 0.06173 0.00000
|
|
47 2 C 1S 0.00026 0.00000 -0.09040 0.00000 0.00000
|
|
48 2S 0.16641 0.00000 -0.11839 0.00000 0.00000
|
|
49 3S 0.05212 0.00000 -0.83223 0.00000 0.00000
|
|
50 4S 21.54863 0.00000 33.36227 0.00000 0.00000
|
|
51 5S 1.49000 0.00000 5.83387 0.00000 0.00000
|
|
52 6PX 0.00000 0.17216 0.00000 0.00000 0.21380
|
|
53 6PY 0.00000 0.00000 0.00000 0.01237 0.00000
|
|
54 6PZ -0.18283 0.00000 0.07836 0.00000 0.00000
|
|
55 7PX 0.00000 0.32041 0.00000 0.00000 0.31152
|
|
56 7PY 0.00000 0.00000 0.00000 1.14971 0.00000
|
|
57 7PZ 0.80811 0.00000 -0.68126 0.00000 0.00000
|
|
58 8PX 0.00000 2.06113 0.00000 0.00000 0.73540
|
|
59 8PY 0.00000 0.00000 0.00000 -5.59784 0.00000
|
|
60 8PZ -11.36447 0.00000 -1.53119 0.00000 0.00000
|
|
61 9PX 0.00000 -0.02990 0.00000 0.00000 0.04733
|
|
62 9PY 0.00000 0.00000 0.00000 0.81896 0.00000
|
|
63 9PZ -0.54052 0.00000 -0.12931 0.00000 0.00000
|
|
64 10D 0 0.03529 0.00000 0.00324 0.00000 0.00000
|
|
65 10D+1 0.00000 -0.00211 0.00000 0.00000 -0.02737
|
|
66 10D-1 0.00000 0.00000 0.00000 0.03197 0.00000
|
|
67 10D+2 0.02107 0.00000 -0.04440 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.03529 0.00000 1.56866 0.00000 0.00000
|
|
70 11D+1 0.00000 -1.41725 0.00000 0.00000 -2.88521
|
|
71 11D-1 0.00000 0.00000 0.00000 3.10808 0.00000
|
|
72 11D+2 -1.29925 0.00000 -4.52342 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -3.75384 0.00000 1.84321 0.00000 0.00000
|
|
75 12D+1 0.00000 -1.34780 0.00000 0.00000 -0.85686
|
|
76 12D-1 0.00000 0.00000 0.00000 2.77379 0.00000
|
|
77 12D+2 -2.60366 0.00000 -1.43268 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.02478 0.00000 0.24183 0.00000 0.00000
|
|
80 13F+1 0.00000 -0.16230 0.00000 0.00000 -0.00210
|
|
81 13F-1 0.00000 0.00000 0.00000 -0.00068 0.00000
|
|
82 13F+2 -0.02101 0.00000 0.19223 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 -0.06573 0.00000 0.00000 0.01527
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00983 0.00000
|
|
86 14F 0 0.48304 0.00000 1.39954 0.00000 0.00000
|
|
87 14F+1 0.00000 1.87288 0.00000 0.00000 -1.41283
|
|
88 14F-1 0.00000 0.00000 0.00000 -0.17399 0.00000
|
|
89 14F+2 1.94672 0.00000 1.59576 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.60078 0.00000 0.00000 -1.30737
|
|
92 14F-3 0.00000 0.00000 0.00000 0.27373 0.00000
|
|
93 3 H 1S 0.05163 0.00000 0.05337 -0.10264 0.00000
|
|
94 2S -4.57133 0.00000 -8.77593 2.88472 0.00000
|
|
95 3S -10.78910 0.00000 -8.42453 5.75916 0.00000
|
|
96 4S -0.25515 0.00000 -0.58075 -0.73195 0.00000
|
|
97 5PX 0.00000 0.03838 0.00000 0.00000 0.07881
|
|
98 5PY -0.00534 0.00000 0.07307 -0.02311 0.00000
|
|
99 5PZ -0.05499 0.00000 -0.02686 0.05826 0.00000
|
|
100 6PX 0.00000 -0.78776 0.00000 0.00000 -1.91591
|
|
101 6PY 0.42860 0.00000 1.55502 -0.26301 0.00000
|
|
102 6PZ 0.83417 0.00000 -1.52236 -1.08737 0.00000
|
|
103 7PX 0.00000 -1.22032 0.00000 0.00000 -0.99510
|
|
104 7PY 0.89455 0.00000 1.37519 -1.15333 0.00000
|
|
105 7PZ -2.23478 0.00000 -0.33258 -0.70910 0.00000
|
|
106 8D 0 -0.01626 0.00000 0.02049 -0.00813 0.00000
|
|
107 8D+1 0.00000 -0.00962 0.00000 0.00000 -0.01153
|
|
108 8D-1 -0.01264 0.00000 0.12091 0.00397 0.00000
|
|
109 8D+2 -0.01950 0.00000 0.06507 -0.00679 0.00000
|
|
110 8D-2 0.00000 -0.00295 0.00000 0.00000 0.01038
|
|
111 9D 0 0.46334 0.00000 -0.42578 -0.83332 0.00000
|
|
112 9D+1 0.00000 0.65435 0.00000 0.00000 -0.96701
|
|
113 9D-1 -0.35184 0.00000 -0.60706 0.94942 0.00000
|
|
114 9D+2 -0.36657 0.00000 -0.39744 0.09447 0.00000
|
|
115 9D-2 0.00000 1.20670 0.00000 0.00000 0.52750
|
|
116 4 H 1S 0.05163 0.00000 0.05337 0.10264 0.00000
|
|
117 2S -4.57133 0.00000 -8.77593 -2.88472 0.00000
|
|
118 3S -10.78910 0.00000 -8.42453 -5.75916 0.00000
|
|
119 4S -0.25515 0.00000 -0.58075 0.73195 0.00000
|
|
120 5PX 0.00000 0.03838 0.00000 0.00000 0.07881
|
|
121 5PY 0.00534 0.00000 -0.07307 -0.02311 0.00000
|
|
122 5PZ -0.05499 0.00000 -0.02686 -0.05826 0.00000
|
|
123 6PX 0.00000 -0.78776 0.00000 0.00000 -1.91591
|
|
124 6PY -0.42860 0.00000 -1.55502 -0.26301 0.00000
|
|
125 6PZ 0.83417 0.00000 -1.52236 1.08737 0.00000
|
|
126 7PX 0.00000 -1.22032 0.00000 0.00000 -0.99510
|
|
127 7PY -0.89455 0.00000 -1.37519 -1.15333 0.00000
|
|
128 7PZ -2.23478 0.00000 -0.33258 0.70910 0.00000
|
|
129 8D 0 -0.01626 0.00000 0.02049 0.00813 0.00000
|
|
130 8D+1 0.00000 -0.00962 0.00000 0.00000 -0.01153
|
|
131 8D-1 0.01264 0.00000 -0.12091 0.00397 0.00000
|
|
132 8D+2 -0.01950 0.00000 0.06507 0.00679 0.00000
|
|
133 8D-2 0.00000 0.00295 0.00000 0.00000 -0.01038
|
|
134 9D 0 0.46334 0.00000 -0.42578 0.83332 0.00000
|
|
135 9D+1 0.00000 0.65435 0.00000 0.00000 -0.96701
|
|
136 9D-1 0.35184 0.00000 0.60706 0.94942 0.00000
|
|
137 9D+2 -0.36657 0.00000 -0.39744 -0.09447 0.00000
|
|
138 9D-2 0.00000 -1.20670 0.00000 0.00000 -0.52750
|
|
71 72 73 74 75
|
|
(B2)--V (A2)--V (A1)--V (A1)--V (B2)--V
|
|
Eigenvalues -- 1.95786 2.00064 2.02672 2.08477 2.18688
|
|
1 1 O 1S 0.00000 0.00000 -0.00876 0.01987 0.00000
|
|
2 2S 0.00000 0.00000 0.15383 -0.52714 0.00000
|
|
3 3S 0.00000 0.00000 0.02582 -0.25736 0.00000
|
|
4 4S 0.00000 0.00000 -3.32396 7.28994 0.00000
|
|
5 5S 0.00000 0.00000 -4.15683 5.38590 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00559 0.00000 0.00000 0.00000 -0.07311
|
|
8 6PZ 0.00000 0.00000 0.04463 -0.02002 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00096 0.00000 0.00000 0.00000 -0.80845
|
|
11 7PZ 0.00000 0.00000 0.19045 -1.13248 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY -2.35744 0.00000 0.00000 0.00000 -7.23226
|
|
14 8PZ 0.00000 0.00000 0.44606 -3.37319 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY -0.75956 0.00000 0.00000 0.00000 -0.11214
|
|
17 9PZ 0.00000 0.00000 0.71522 -0.95356 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00287 -0.01193 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 -0.01856 0.00000 0.00000 0.00000 -0.02831
|
|
21 10D+2 0.00000 0.00000 0.00193 -0.00688 0.00000
|
|
22 10D-2 0.00000 -0.00732 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.37751 0.44374 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.04717 0.00000 0.00000 0.00000 0.30910
|
|
26 11D+2 0.00000 0.00000 0.07048 -0.31537 0.00000
|
|
27 11D-2 0.00000 0.07553 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.07482 0.68020 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 1.53825 0.00000 0.00000 0.00000 2.48136
|
|
31 12D+2 0.00000 0.00000 -0.37214 0.29489 0.00000
|
|
32 12D-2 0.00000 0.56211 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00400 -0.02176 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.02613 0.00000 0.00000 0.00000 -0.00120
|
|
36 13F+2 0.00000 0.00000 -0.00698 0.01610 0.00000
|
|
37 13F-2 0.00000 0.00779 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.01184 0.00000 0.00000 0.00000 -0.05217
|
|
40 14F 0 0.00000 0.00000 -0.26206 -0.18849 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.25886 0.00000 0.00000 0.00000 -0.09160
|
|
43 14F+2 0.00000 0.00000 -0.00601 -0.10729 0.00000
|
|
44 14F-2 0.00000 -0.13034 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.11289 0.00000 0.00000 0.00000 0.43583
|
|
47 2 C 1S 0.00000 0.00000 -0.07915 -0.06791 0.00000
|
|
48 2S 0.00000 0.00000 1.03731 0.83371 0.00000
|
|
49 3S 0.00000 0.00000 0.70118 0.53317 0.00000
|
|
50 4S 0.00000 0.00000 6.16053 11.45321 0.00000
|
|
51 5S 0.00000 0.00000 3.09241 -0.03303 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY -0.28043 0.00000 0.00000 0.00000 -0.09115
|
|
54 6PZ 0.00000 0.00000 -0.10375 -0.09376 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY -5.79069 0.00000 0.00000 0.00000 -1.58475
|
|
57 7PZ 0.00000 0.00000 -1.48209 -3.97623 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY -2.26707 0.00000 0.00000 0.00000 15.46517
|
|
60 8PZ 0.00000 0.00000 0.01511 -4.17767 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.29819 0.00000 0.00000 0.00000 0.08680
|
|
63 9PZ 0.00000 0.00000 -0.20824 -0.11283 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.09474 -0.07453 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.04377 0.00000 0.00000 0.00000 0.01868
|
|
67 10D+2 0.00000 0.00000 0.09135 0.05184 0.00000
|
|
68 10D-2 0.00000 -0.04633 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 2.59326 -3.89226 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 5.83717 0.00000 0.00000 0.00000 0.50828
|
|
72 11D+2 0.00000 0.00000 1.12908 -3.47228 0.00000
|
|
73 11D-2 0.00000 3.55663 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 2.83083 -2.57524 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 1.16425 0.00000 0.00000 0.00000 -1.18724
|
|
77 12D+2 0.00000 0.00000 1.70207 -1.56215 0.00000
|
|
78 12D-2 0.00000 0.71806 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.08138 -0.23976 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 -0.02495 0.00000 0.00000 0.00000 -0.02225
|
|
82 13F+2 0.00000 0.00000 -0.12500 0.00576 0.00000
|
|
83 13F-2 0.00000 0.00366 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.14351 0.00000 0.00000 0.00000 -0.01403
|
|
86 14F 0 0.00000 0.00000 -0.34061 1.47097 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 -1.08086 0.00000 0.00000 0.00000 6.01429
|
|
89 14F+2 0.00000 0.00000 0.07952 0.84674 0.00000
|
|
90 14F-2 0.00000 -2.33481 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 -0.34146 0.00000 0.00000 0.00000 0.57331
|
|
93 3 H 1S 0.04878 0.00000 -0.26217 -0.03277 0.09420
|
|
94 2S 7.30801 0.00000 0.67649 -5.73389 -1.28514
|
|
95 3S 7.06439 0.00000 -1.43040 -7.58668 -13.65066
|
|
96 4S 0.07802 0.00000 -0.41114 -0.13888 0.00864
|
|
97 5PX 0.00000 0.09707 0.00000 0.00000 0.00000
|
|
98 5PY 0.06158 0.00000 -0.13597 -0.03145 -0.00337
|
|
99 5PZ -0.00224 0.00000 0.00865 0.08860 -0.09362
|
|
100 6PX 0.00000 -3.38052 0.00000 0.00000 0.00000
|
|
101 6PY -4.87790 0.00000 1.77240 1.08620 1.14721
|
|
102 6PZ 1.00089 0.00000 0.89439 -3.23959 4.15769
|
|
103 7PX 0.00000 -1.37547 0.00000 0.00000 0.00000
|
|
104 7PY -2.72278 0.00000 2.15355 0.80581 3.10146
|
|
105 7PZ 0.67771 0.00000 1.36409 -3.07151 -1.03689
|
|
106 8D 0 -0.03760 0.00000 0.01861 -0.04582 0.07036
|
|
107 8D+1 0.00000 -0.02186 0.00000 0.00000 0.00000
|
|
108 8D-1 -0.09283 0.00000 -0.06077 0.01060 -0.05235
|
|
109 8D+2 -0.09784 0.00000 -0.01790 -0.00503 0.00866
|
|
110 8D-2 0.00000 0.05811 0.00000 0.00000 0.00000
|
|
111 9D 0 -0.67764 0.00000 0.67767 -0.49316 0.72776
|
|
112 9D+1 0.00000 -0.60365 0.00000 0.00000 0.00000
|
|
113 9D-1 -0.83434 0.00000 0.07704 1.34002 -0.83560
|
|
114 9D+2 -0.96901 0.00000 1.01084 -0.25950 0.08963
|
|
115 9D-2 0.00000 1.37837 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.04878 0.00000 -0.26217 -0.03277 -0.09420
|
|
117 2S -7.30801 0.00000 0.67649 -5.73389 1.28514
|
|
118 3S -7.06439 0.00000 -1.43040 -7.58668 13.65066
|
|
119 4S -0.07802 0.00000 -0.41114 -0.13888 -0.00864
|
|
120 5PX 0.00000 -0.09707 0.00000 0.00000 0.00000
|
|
121 5PY 0.06158 0.00000 0.13597 0.03145 -0.00337
|
|
122 5PZ 0.00224 0.00000 0.00865 0.08860 0.09362
|
|
123 6PX 0.00000 3.38052 0.00000 0.00000 0.00000
|
|
124 6PY -4.87790 0.00000 -1.77240 -1.08620 1.14721
|
|
125 6PZ -1.00089 0.00000 0.89439 -3.23959 -4.15769
|
|
126 7PX 0.00000 1.37547 0.00000 0.00000 0.00000
|
|
127 7PY -2.72278 0.00000 -2.15355 -0.80581 3.10146
|
|
128 7PZ -0.67771 0.00000 1.36409 -3.07151 1.03689
|
|
129 8D 0 0.03760 0.00000 0.01861 -0.04582 -0.07036
|
|
130 8D+1 0.00000 0.02186 0.00000 0.00000 0.00000
|
|
131 8D-1 -0.09283 0.00000 0.06077 -0.01060 -0.05235
|
|
132 8D+2 0.09784 0.00000 -0.01790 -0.00503 -0.00866
|
|
133 8D-2 0.00000 0.05811 0.00000 0.00000 0.00000
|
|
134 9D 0 0.67764 0.00000 0.67767 -0.49316 -0.72776
|
|
135 9D+1 0.00000 0.60365 0.00000 0.00000 0.00000
|
|
136 9D-1 -0.83434 0.00000 -0.07704 -1.34002 -0.83560
|
|
137 9D+2 0.96901 0.00000 1.01084 -0.25950 -0.08963
|
|
138 9D-2 0.00000 1.37837 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
(B1)--V (B2)--V (A2)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 2.28722 2.32812 2.34223 2.34510 2.49290
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00515 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.67947 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.27461 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.35486 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.98919 0.00000
|
|
6 6PX 0.01307 0.00000 0.00000 0.00000 0.12296
|
|
7 6PY 0.00000 -0.05661 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.09910 0.00000
|
|
9 7PX 0.03788 0.00000 0.00000 0.00000 0.26032
|
|
10 7PY 0.00000 -0.46055 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00837 0.00000
|
|
12 8PX 0.19422 0.00000 0.00000 0.00000 0.24575
|
|
13 8PY 0.00000 -2.99773 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -2.20828 0.00000
|
|
15 9PX 0.18075 0.00000 0.00000 0.00000 -0.45457
|
|
16 9PY 0.00000 -0.41470 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -0.57522 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00034 0.00000
|
|
19 10D+1 0.00930 0.00000 0.00000 0.00000 -0.00846
|
|
20 10D-1 0.00000 -0.01548 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00079 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00336 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.02082 0.00000
|
|
24 11D+1 0.40762 0.00000 0.00000 0.00000 -0.78937
|
|
25 11D-1 0.00000 0.05505 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 1.11519 0.00000
|
|
27 11D-2 0.00000 0.00000 1.26583 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.90286 0.00000
|
|
29 12D+1 -0.48392 0.00000 0.00000 0.00000 0.93743
|
|
30 12D-1 0.00000 0.97812 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.80321 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.93606 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.04335 0.00000
|
|
34 13F+1 -0.02528 0.00000 0.00000 0.00000 0.09076
|
|
35 13F-1 0.00000 0.00748 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.02662 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.05046 0.00000 0.00000
|
|
38 13F+3 -0.11992 0.00000 0.00000 0.00000 -0.04469
|
|
39 13F-3 0.00000 0.12061 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.19660 0.00000
|
|
41 14F+1 0.23123 0.00000 0.00000 0.00000 -1.04496
|
|
42 14F-1 0.00000 -0.11138 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.17208 0.00000
|
|
44 14F-2 0.00000 0.00000 0.37326 0.00000 0.00000
|
|
45 14F+3 1.07016 0.00000 0.00000 0.00000 0.43175
|
|
46 14F-3 0.00000 -1.09138 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.00000 -0.03186 0.00000
|
|
48 2S 0.00000 0.00000 0.00000 0.29489 0.00000
|
|
49 3S 0.00000 0.00000 0.00000 0.17412 0.00000
|
|
50 4S 0.00000 0.00000 0.00000 4.51393 0.00000
|
|
51 5S 0.00000 0.00000 0.00000 -1.01777 0.00000
|
|
52 6PX 0.24998 0.00000 0.00000 0.00000 -0.02813
|
|
53 6PY 0.00000 -0.09318 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.00000 0.04907 0.00000
|
|
55 7PX -0.47394 0.00000 0.00000 0.00000 1.23995
|
|
56 7PY 0.00000 -0.35147 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 0.00000 -1.74680 0.00000
|
|
58 8PX 0.14416 0.00000 0.00000 0.00000 1.05671
|
|
59 8PY 0.00000 2.49089 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 0.00000 1.10261 0.00000
|
|
61 9PX -0.11440 0.00000 0.00000 0.00000 0.23304
|
|
62 9PY 0.00000 0.25429 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 0.00000 0.35148 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00000 -0.05232 0.00000
|
|
65 10D+1 -0.08321 0.00000 0.00000 0.00000 0.06324
|
|
66 10D-1 0.00000 0.05427 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.01629 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00255 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00000 -0.30548 0.00000
|
|
70 11D+1 -0.00334 0.00000 0.00000 0.00000 -0.73354
|
|
71 11D-1 0.00000 -0.08090 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 -1.30555 0.00000
|
|
73 11D-2 0.00000 0.00000 0.06218 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.00000 0.66438 0.00000
|
|
75 12D+1 -0.10023 0.00000 0.00000 0.00000 -0.08625
|
|
76 12D-1 0.00000 0.53540 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.76143 0.00000
|
|
78 12D-2 0.00000 0.00000 0.96920 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.00000 -0.14413 0.00000
|
|
80 13F+1 -0.02342 0.00000 0.00000 0.00000 0.20003
|
|
81 13F-1 0.00000 -0.01646 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.20013 0.00000
|
|
83 13F-2 0.00000 0.00000 0.12559 0.00000 0.00000
|
|
84 13F+3 0.01155 0.00000 0.00000 0.00000 -0.00021
|
|
85 13F-3 0.00000 0.00582 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 1.16230 0.00000
|
|
87 14F+1 -0.11094 0.00000 0.00000 0.00000 -1.02729
|
|
88 14F-1 0.00000 3.18408 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.01205 0.00000
|
|
90 14F-2 0.00000 0.00000 -0.33317 0.00000 0.00000
|
|
91 14F+3 -0.84436 0.00000 0.00000 0.00000 -0.88283
|
|
92 14F-3 0.00000 1.51193 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00000 -0.08081 0.00000 0.06766 0.00000
|
|
94 2S 0.00000 0.14276 0.00000 -2.29627 0.00000
|
|
95 3S 0.00000 -1.43289 0.00000 -1.03199 0.00000
|
|
96 4S 0.00000 -0.13557 0.00000 0.12567 0.00000
|
|
97 5PX 0.02933 0.00000 0.00091 0.00000 0.03287
|
|
98 5PY 0.00000 -0.00889 0.00000 0.00241 0.00000
|
|
99 5PZ 0.00000 -0.05139 0.00000 -0.00654 0.00000
|
|
100 6PX -0.38811 0.00000 -0.12509 0.00000 -0.83542
|
|
101 6PY 0.00000 1.13158 0.00000 0.67504 0.00000
|
|
102 6PZ 0.00000 2.29954 0.00000 -1.20954 0.00000
|
|
103 7PX -0.01294 0.00000 -0.70759 0.00000 -0.37627
|
|
104 7PY 0.00000 0.34251 0.00000 0.85665 0.00000
|
|
105 7PZ 0.00000 -0.09826 0.00000 -0.70192 0.00000
|
|
106 8D 0 0.00000 0.03108 0.00000 0.02213 0.00000
|
|
107 8D+1 0.02347 0.00000 -0.01834 0.00000 -0.01037
|
|
108 8D-1 0.00000 -0.03321 0.00000 0.02288 0.00000
|
|
109 8D+2 0.00000 0.02977 0.00000 0.02290 0.00000
|
|
110 8D-2 -0.00646 0.00000 -0.01046 0.00000 0.00128
|
|
111 9D 0 0.00000 0.48485 0.00000 -0.15172 0.00000
|
|
112 9D+1 -0.12921 0.00000 0.10930 0.00000 -0.45893
|
|
113 9D-1 0.00000 -0.14374 0.00000 0.52592 0.00000
|
|
114 9D+2 0.00000 -0.25439 0.00000 -0.05967 0.00000
|
|
115 9D-2 -0.22878 0.00000 0.04848 0.00000 0.04946
|
|
116 4 H 1S 0.00000 0.08081 0.00000 0.06766 0.00000
|
|
117 2S 0.00000 -0.14276 0.00000 -2.29627 0.00000
|
|
118 3S 0.00000 1.43289 0.00000 -1.03199 0.00000
|
|
119 4S 0.00000 0.13557 0.00000 0.12567 0.00000
|
|
120 5PX 0.02933 0.00000 -0.00091 0.00000 0.03287
|
|
121 5PY 0.00000 -0.00889 0.00000 -0.00241 0.00000
|
|
122 5PZ 0.00000 0.05139 0.00000 -0.00654 0.00000
|
|
123 6PX -0.38811 0.00000 0.12509 0.00000 -0.83542
|
|
124 6PY 0.00000 1.13158 0.00000 -0.67504 0.00000
|
|
125 6PZ 0.00000 -2.29954 0.00000 -1.20954 0.00000
|
|
126 7PX -0.01294 0.00000 0.70759 0.00000 -0.37627
|
|
127 7PY 0.00000 0.34251 0.00000 -0.85665 0.00000
|
|
128 7PZ 0.00000 0.09826 0.00000 -0.70192 0.00000
|
|
129 8D 0 0.00000 -0.03108 0.00000 0.02213 0.00000
|
|
130 8D+1 0.02347 0.00000 0.01834 0.00000 -0.01037
|
|
131 8D-1 0.00000 -0.03321 0.00000 -0.02288 0.00000
|
|
132 8D+2 0.00000 -0.02977 0.00000 0.02290 0.00000
|
|
133 8D-2 0.00646 0.00000 -0.01046 0.00000 -0.00128
|
|
134 9D 0 0.00000 -0.48485 0.00000 -0.15172 0.00000
|
|
135 9D+1 -0.12921 0.00000 -0.10930 0.00000 -0.45893
|
|
136 9D-1 0.00000 -0.14374 0.00000 -0.52592 0.00000
|
|
137 9D+2 0.00000 0.25439 0.00000 -0.05967 0.00000
|
|
138 9D-2 0.22878 0.00000 0.04848 0.00000 -0.04946
|
|
81 82 83 84 85
|
|
(A1)--V (B2)--V (A1)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 2.49901 2.56671 2.61007 2.71831 2.78433
|
|
1 1 O 1S 0.02033 0.00000 0.00741 0.00000 0.00000
|
|
2 2S 0.05518 0.00000 -1.00232 0.00000 0.00000
|
|
3 3S -0.04054 0.00000 -0.39788 0.00000 0.00000
|
|
4 4S 5.90245 0.00000 -1.82851 0.00000 0.00000
|
|
5 5S 4.13415 0.00000 0.09939 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.06683 0.00000
|
|
7 6PY 0.00000 -0.12553 0.00000 0.00000 0.00000
|
|
8 6PZ -0.10798 0.00000 0.12997 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.21143 0.00000
|
|
10 7PY 0.00000 -0.42028 0.00000 0.00000 0.00000
|
|
11 7PZ -0.80683 0.00000 0.37616 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 3.18747 0.00000
|
|
13 8PY 0.00000 -1.99494 0.00000 0.00000 0.00000
|
|
14 8PZ -0.91364 0.00000 0.39085 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.15904 0.00000
|
|
16 9PY 0.00000 -0.22146 0.00000 0.00000 0.00000
|
|
17 9PZ -0.12281 0.00000 -0.02406 0.00000 0.00000
|
|
18 10D 0 0.01691 0.00000 0.00156 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.01506 0.00000
|
|
20 10D-1 0.00000 0.00939 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00126 0.00000 -0.00345 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00223
|
|
23 11D 0 1.16156 0.00000 -0.42106 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -1.09514 0.00000
|
|
25 11D-1 0.00000 0.89299 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.06803 0.00000 -0.24986 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.47316
|
|
28 12D 0 -1.51947 0.00000 0.38022 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 -1.47188 0.00000
|
|
30 12D-1 0.00000 -0.81048 0.00000 0.00000 0.00000
|
|
31 12D+2 0.25872 0.00000 1.01543 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 -1.40356
|
|
33 13F 0 -0.13056 0.00000 -0.03000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.06047 0.00000
|
|
35 13F-1 0.00000 -0.09546 0.00000 0.00000 0.00000
|
|
36 13F+2 0.02509 0.00000 0.09981 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.13167
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.02667 0.00000
|
|
39 13F-3 0.00000 0.01293 0.00000 0.00000 0.00000
|
|
40 14F 0 1.01389 0.00000 0.16270 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 1.21479 0.00000
|
|
42 14F-1 0.00000 1.15284 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.26343 0.00000 -1.07191 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 1.67336
|
|
45 14F+3 0.00000 0.00000 0.00000 0.30865 0.00000
|
|
46 14F-3 0.00000 -0.13241 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.04963 0.00000 -0.02930 0.00000 0.00000
|
|
48 2S 0.05773 0.00000 0.06068 0.00000 0.00000
|
|
49 3S 0.67024 0.00000 -0.08849 0.00000 0.00000
|
|
50 4S -3.37624 0.00000 8.00272 0.00000 0.00000
|
|
51 5S -1.52199 0.00000 0.98587 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 -0.67500 0.00000
|
|
53 6PY 0.00000 0.05286 0.00000 0.00000 0.00000
|
|
54 6PZ -0.09859 0.00000 0.18225 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 -0.23018 0.00000
|
|
56 7PY 0.00000 -4.15522 0.00000 0.00000 0.00000
|
|
57 7PZ -1.15840 0.00000 -0.40956 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 -0.06134 0.00000
|
|
59 8PY 0.00000 -2.18778 0.00000 0.00000 0.00000
|
|
60 8PZ -4.64893 0.00000 -0.63547 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.22948 0.00000
|
|
62 9PY 0.00000 -0.19032 0.00000 0.00000 0.00000
|
|
63 9PZ -0.40568 0.00000 -0.13091 0.00000 0.00000
|
|
64 10D 0 0.08054 0.00000 -0.06784 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.19546 0.00000
|
|
66 10D-1 0.00000 0.02195 0.00000 0.00000 0.00000
|
|
67 10D+2 0.01361 0.00000 -0.04191 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 -0.03825
|
|
69 11D 0 -1.90033 0.00000 1.82592 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 -3.18243 0.00000
|
|
71 11D-1 0.00000 2.45716 0.00000 0.00000 0.00000
|
|
72 11D+2 -0.19335 0.00000 -0.97459 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 1.39376
|
|
74 12D 0 -1.49074 0.00000 -0.74014 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 -0.67326 0.00000
|
|
76 12D-1 0.00000 2.36786 0.00000 0.00000 0.00000
|
|
77 12D+2 -0.38681 0.00000 -1.11357 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.78653
|
|
79 13F 0 -0.23721 0.00000 -0.09583 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 -0.25745 0.00000
|
|
81 13F-1 0.00000 -0.28124 0.00000 0.00000 0.00000
|
|
82 13F+2 0.01403 0.00000 0.08178 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 -0.04770
|
|
84 13F+3 0.00000 0.00000 0.00000 0.16837 0.00000
|
|
85 13F-3 0.00000 0.16140 0.00000 0.00000 0.00000
|
|
86 14F 0 0.11057 0.00000 1.24090 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 -0.43916 0.00000
|
|
88 14F-1 0.00000 2.16726 0.00000 0.00000 0.00000
|
|
89 14F+2 -0.15026 0.00000 -0.25725 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 1.88020
|
|
91 14F+3 0.00000 0.00000 0.00000 -0.87610 0.00000
|
|
92 14F-3 0.00000 0.33242 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.08224 -0.30544 0.21770 0.00000 0.00000
|
|
94 2S -0.00450 4.23492 -2.22381 0.00000 0.00000
|
|
95 3S -1.58864 3.97392 -2.52661 0.00000 0.00000
|
|
96 4S 0.04550 0.22482 -0.12174 0.00000 0.00000
|
|
97 5PX 0.00000 0.00000 0.00000 -0.08101 0.02321
|
|
98 5PY -0.01632 -0.03374 0.00511 0.00000 0.00000
|
|
99 5PZ -0.01701 0.01682 -0.00892 0.00000 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 -1.24343 0.27168
|
|
101 6PY -0.18016 -1.28673 0.62902 0.00000 0.00000
|
|
102 6PZ -0.16480 1.80119 0.11444 0.00000 0.00000
|
|
103 7PX 0.00000 0.00000 0.00000 -0.73150 -0.57912
|
|
104 7PY 0.15340 -1.01005 0.03167 0.00000 0.00000
|
|
105 7PZ -0.60341 -0.43105 -0.50811 0.00000 0.00000
|
|
106 8D 0 -0.02665 0.04793 -0.01800 0.00000 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 -0.02735 0.04472
|
|
108 8D-1 -0.00360 -0.07874 0.03608 0.00000 0.00000
|
|
109 8D+2 -0.02972 -0.05480 0.00565 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.01762 0.01349
|
|
111 9D 0 0.00296 -0.45870 0.53851 0.00000 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 -0.36937 -0.57622
|
|
113 9D-1 0.21081 -0.36432 -0.11362 0.00000 0.00000
|
|
114 9D+2 -0.09674 -0.18837 -0.01754 0.00000 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.54402 -0.06077
|
|
116 4 H 1S 0.08224 0.30544 0.21770 0.00000 0.00000
|
|
117 2S -0.00450 -4.23492 -2.22381 0.00000 0.00000
|
|
118 3S -1.58864 -3.97392 -2.52661 0.00000 0.00000
|
|
119 4S 0.04550 -0.22482 -0.12174 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 -0.08101 -0.02321
|
|
121 5PY 0.01632 -0.03374 -0.00511 0.00000 0.00000
|
|
122 5PZ -0.01701 -0.01682 -0.00892 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 -1.24343 -0.27168
|
|
124 6PY 0.18016 -1.28673 -0.62902 0.00000 0.00000
|
|
125 6PZ -0.16480 -1.80119 0.11444 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 -0.73150 0.57912
|
|
127 7PY -0.15340 -1.01005 -0.03167 0.00000 0.00000
|
|
128 7PZ -0.60341 0.43105 -0.50811 0.00000 0.00000
|
|
129 8D 0 -0.02665 -0.04793 -0.01800 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 -0.02735 -0.04472
|
|
131 8D-1 0.00360 -0.07874 -0.03608 0.00000 0.00000
|
|
132 8D+2 -0.02972 0.05480 0.00565 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 -0.01762 0.01349
|
|
134 9D 0 0.00296 0.45870 0.53851 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 -0.36937 0.57622
|
|
136 9D-1 -0.21081 -0.36432 0.11362 0.00000 0.00000
|
|
137 9D+2 -0.09674 0.18837 -0.01754 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 -0.54402 -0.06077
|
|
86 87 88 89 90
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 2.80847 2.91882 2.93495 3.06631 3.06991
|
|
1 1 O 1S 0.01746 0.00000 -0.01090 0.00000 0.00000
|
|
2 2S -0.89240 0.00000 0.25411 0.00000 0.00000
|
|
3 3S -0.45003 0.00000 0.07354 0.00000 0.00000
|
|
4 4S 6.18398 0.00000 7.68454 0.00000 0.00000
|
|
5 5S 4.66073 0.00000 4.13571 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.11176
|
|
7 6PY 0.00000 0.00812 0.00000 0.12876 0.00000
|
|
8 6PZ 0.04887 0.00000 -0.16781 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.12569
|
|
10 7PY 0.00000 -0.11595 0.00000 0.14728 0.00000
|
|
11 7PZ -0.40554 0.00000 -0.68819 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 4.84664
|
|
13 8PY 0.00000 -4.59494 0.00000 3.89489 0.00000
|
|
14 8PZ -4.96221 0.00000 -5.74443 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.71290
|
|
16 9PY 0.00000 -1.42571 0.00000 0.18406 0.00000
|
|
17 9PZ -1.00904 0.00000 -1.05847 0.00000 0.00000
|
|
18 10D 0 -0.00762 0.00000 -0.02542 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00792
|
|
20 10D-1 0.00000 -0.00021 0.00000 0.00960 0.00000
|
|
21 10D+2 -0.00191 0.00000 0.00980 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.72669 0.00000 0.94597 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -1.04422
|
|
25 11D-1 0.00000 0.97533 0.00000 -1.29849 0.00000
|
|
26 11D+2 -0.38075 0.00000 0.54314 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 1.46906 0.00000 2.03402 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -2.29232
|
|
30 12D-1 0.00000 2.16647 0.00000 -1.63759 0.00000
|
|
31 12D+2 -0.45562 0.00000 0.74392 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.02264 0.00000 0.05400 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.01527
|
|
35 13F-1 0.00000 0.06186 0.00000 -0.02347 0.00000
|
|
36 13F+2 -0.06011 0.00000 0.07151 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00210
|
|
39 13F-3 0.00000 -0.00066 0.00000 -0.00659 0.00000
|
|
40 14F 0 -0.51119 0.00000 -1.12778 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.99142
|
|
42 14F-1 0.00000 -1.30823 0.00000 1.01081 0.00000
|
|
43 14F+2 0.84350 0.00000 -0.93851 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.06026
|
|
46 14F-3 0.00000 0.06537 0.00000 0.21006 0.00000
|
|
47 2 C 1S -0.03573 0.00000 -0.03068 0.00000 0.00000
|
|
48 2S -0.58285 0.00000 -0.62002 0.00000 0.00000
|
|
49 3S -0.65605 0.00000 -0.92364 0.00000 0.00000
|
|
50 4S 1.57473 0.00000 -1.33465 0.00000 0.00000
|
|
51 5S -1.55567 0.00000 -0.90965 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 1.11147
|
|
53 6PY 0.00000 0.14042 0.00000 -0.18708 0.00000
|
|
54 6PZ 0.57127 0.00000 0.30035 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 -4.11078
|
|
56 7PY 0.00000 -0.98302 0.00000 -2.18807 0.00000
|
|
57 7PZ -5.89250 0.00000 -6.09407 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 -3.50953
|
|
59 8PY 0.00000 -0.94376 0.00000 -3.13594 0.00000
|
|
60 8PZ -5.03628 0.00000 -2.52286 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 -0.24660
|
|
62 9PY 0.00000 1.12043 0.00000 0.14383 0.00000
|
|
63 9PZ -0.21107 0.00000 -0.06257 0.00000 0.00000
|
|
64 10D 0 0.04711 0.00000 -0.00961 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.20560
|
|
66 10D-1 0.00000 -0.16286 0.00000 0.17900 0.00000
|
|
67 10D+2 -0.11428 0.00000 -0.01588 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.18705 0.00000 -2.88948 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 -2.61132
|
|
71 11D-1 0.00000 5.02626 0.00000 -3.72965 0.00000
|
|
72 11D+2 -0.17653 0.00000 -3.10448 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.67073 0.00000 0.17993 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 -0.82812
|
|
76 12D-1 0.00000 2.72680 0.00000 -1.11931 0.00000
|
|
77 12D+2 0.15897 0.00000 -0.24999 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.11863 0.00000 0.25026 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 -0.02111
|
|
81 13F-1 0.00000 0.02513 0.00000 -0.27758 0.00000
|
|
82 13F+2 0.36015 0.00000 0.38834 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 -0.14896
|
|
85 13F-3 0.00000 0.38955 0.00000 0.52447 0.00000
|
|
86 14F 0 0.37073 0.00000 -0.94595 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 -1.04679
|
|
88 14F-1 0.00000 0.27566 0.00000 -0.08371 0.00000
|
|
89 14F+2 0.92907 0.00000 -1.11607 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.36132
|
|
92 14F-3 0.00000 -0.20928 0.00000 -0.59672 0.00000
|
|
93 3 H 1S 0.45788 -0.62584 0.16985 -0.60576 0.00000
|
|
94 2S -4.18136 5.18842 -3.82440 -0.56135 0.00000
|
|
95 3S -2.11007 3.46614 -1.68801 2.48266 0.00000
|
|
96 4S 0.09192 -0.74953 0.05533 -0.02213 0.00000
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.02200
|
|
98 5PY 0.05146 -0.14729 0.05315 -0.06426 0.00000
|
|
99 5PZ -0.13456 0.11447 -0.03617 -0.03070 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.41476
|
|
101 6PY 1.83756 -1.68103 1.43066 0.03702 0.00000
|
|
102 6PZ -0.09099 0.53295 -2.16533 0.75204 0.00000
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.48016
|
|
104 7PY 1.07520 -1.05916 0.24342 -0.84431 0.00000
|
|
105 7PZ 0.28100 -0.33317 -0.34032 1.20181 0.00000
|
|
106 8D 0 -0.01081 -0.03912 0.00677 -0.12948 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 -0.04129
|
|
108 8D-1 0.14610 -0.03815 0.18577 -0.02251 0.00000
|
|
109 8D+2 0.04758 0.00535 0.13083 0.05012 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.05219
|
|
111 9D 0 0.35401 -0.28382 -0.56490 0.25075 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.23443
|
|
113 9D-1 0.02519 -0.20185 0.05076 -0.48602 0.00000
|
|
114 9D+2 0.34812 -0.05328 0.02757 -0.08430 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 -0.24157
|
|
116 4 H 1S 0.45788 0.62584 0.16985 0.60576 0.00000
|
|
117 2S -4.18136 -5.18842 -3.82440 0.56135 0.00000
|
|
118 3S -2.11007 -3.46614 -1.68801 -2.48266 0.00000
|
|
119 4S 0.09192 0.74953 0.05533 0.02213 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.02200
|
|
121 5PY -0.05146 -0.14729 -0.05315 -0.06426 0.00000
|
|
122 5PZ -0.13456 -0.11447 -0.03617 0.03070 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.41476
|
|
124 6PY -1.83756 -1.68103 -1.43066 0.03702 0.00000
|
|
125 6PZ -0.09099 -0.53295 -2.16533 -0.75204 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.48016
|
|
127 7PY -1.07520 -1.05916 -0.24342 -0.84431 0.00000
|
|
128 7PZ 0.28100 0.33317 -0.34032 -1.20181 0.00000
|
|
129 8D 0 -0.01081 0.03912 0.00677 0.12948 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 -0.04129
|
|
131 8D-1 -0.14610 -0.03815 -0.18577 -0.02251 0.00000
|
|
132 8D+2 0.04758 -0.00535 0.13083 -0.05012 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 -0.05219
|
|
134 9D 0 0.35401 0.28382 -0.56490 -0.25075 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.23443
|
|
136 9D-1 -0.02519 -0.20185 -0.05076 -0.48602 0.00000
|
|
137 9D+2 0.34812 0.05328 0.02757 0.08430 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.24157
|
|
91 92 93 94 95
|
|
(A1)--V (A2)--V (B1)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 3.14327 3.19026 3.40687 3.44671 3.52720
|
|
1 1 O 1S -0.02081 0.00000 0.00000 -0.01917 0.00000
|
|
2 2S 0.47169 0.00000 0.00000 -0.55816 0.00000
|
|
3 3S 0.30872 0.00000 0.00000 -0.24533 0.00000
|
|
4 4S -2.55805 0.00000 0.00000 1.51123 0.00000
|
|
5 5S -0.82898 0.00000 0.00000 1.18415 0.00000
|
|
6 6PX 0.00000 0.00000 -0.00011 0.00000 -0.03932
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00992 0.00000 0.00000 -0.13564 0.00000
|
|
9 7PX 0.00000 0.00000 0.20572 0.00000 -0.20323
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.47087 0.00000 0.00000 0.36237 0.00000
|
|
12 8PX 0.00000 0.00000 -0.43297 0.00000 -0.63980
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 3.29259 0.00000 0.00000 -1.37579 0.00000
|
|
15 9PX 0.00000 0.00000 -0.17763 0.00000 0.10181
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.20561 0.00000 0.00000 -0.07258 0.00000
|
|
18 10D 0 -0.01011 0.00000 0.00000 -0.04164 0.00000
|
|
19 10D+1 0.00000 0.00000 0.02799 0.00000 -0.02635
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00121 0.00000 0.00000 -0.00314 0.00000
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|
22 10D-2 0.00000 0.00020 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.49288 0.00000 0.00000 0.00611 0.00000
|
|
24 11D+1 0.00000 0.00000 0.03134 0.00000 0.36533
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.13810 0.00000 0.00000 0.09258 0.00000
|
|
27 11D-2 0.00000 -0.11332 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.82291 0.00000 0.00000 0.38028 0.00000
|
|
29 12D+1 0.00000 0.00000 0.28624 0.00000 0.44183
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.51903 0.00000 0.00000 -0.28631 0.00000
|
|
32 12D-2 0.00000 0.05293 0.00000 0.00000 0.00000
|
|
33 13F 0 0.03154 0.00000 0.00000 -0.05707 0.00000
|
|
34 13F+1 0.00000 0.00000 0.08651 0.00000 -0.08245
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.01988 0.00000 0.00000 0.01375 0.00000
|
|
37 13F-2 0.00000 0.00921 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.01305 0.00000 0.00989
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.16484 0.00000 0.00000 0.36786 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.46853 0.00000 -0.03307
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.13826 0.00000 0.00000 0.00242 0.00000
|
|
44 14F-2 0.00000 0.10991 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00476 0.00000 0.01403
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S -0.04413 0.00000 0.00000 -0.03532 0.00000
|
|
48 2S 1.28468 0.00000 0.00000 0.25255 0.00000
|
|
49 3S 1.00903 0.00000 0.00000 0.22549 0.00000
|
|
50 4S 4.90500 0.00000 0.00000 3.97017 0.00000
|
|
51 5S 1.27728 0.00000 0.00000 0.10082 0.00000
|
|
52 6PX 0.00000 0.00000 0.34434 0.00000 0.09668
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.31198 0.00000 0.00000 0.68683 0.00000
|
|
55 7PX 0.00000 0.00000 -0.44676 0.00000 -0.24889
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 2.37522 0.00000 0.00000 -2.44739 0.00000
|
|
58 8PX 0.00000 0.00000 -0.55847 0.00000 -0.11463
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ -0.21255 0.00000 0.00000 -2.11200 0.00000
|
|
61 9PX 0.00000 0.00000 0.08217 0.00000 -0.08199
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
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|
63 9PZ 0.04726 0.00000 0.00000 -0.25407 0.00000
|
|
64 10D 0 -0.14806 0.00000 0.00000 -0.36961 0.00000
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|
65 10D+1 0.00000 0.00000 0.44909 0.00000 -0.51769
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.14764 0.00000 0.00000 0.01296 0.00000
|
|
68 10D-2 0.00000 -0.91070 0.00000 0.00000 0.00000
|
|
69 11D 0 0.96090 0.00000 0.00000 0.77156 0.00000
|
|
70 11D+1 0.00000 0.00000 0.15651 0.00000 1.64165
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.59716 0.00000 0.00000 -0.78414 0.00000
|
|
73 11D-2 0.00000 1.19317 0.00000 0.00000 0.00000
|
|
74 12D 0 -1.47802 0.00000 0.00000 0.05532 0.00000
|
|
75 12D+1 0.00000 0.00000 0.37094 0.00000 -0.10177
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 -1.10765 0.00000 0.00000 0.07314 0.00000
|
|
78 12D-2 0.00000 -0.36457 0.00000 0.00000 0.00000
|
|
79 13F 0 0.55366 0.00000 0.00000 0.78621 0.00000
|
|
80 13F+1 0.00000 0.00000 -0.46468 0.00000 0.72904
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.57710 0.00000 0.00000 -0.32264 0.00000
|
|
83 13F-2 0.00000 0.26116 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.73115 0.00000 0.69002
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 -1.60377 0.00000 0.00000 -0.07618 0.00000
|
|
87 14F+1 0.00000 0.00000 0.07362 0.00000 -0.52183
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 -1.15412 0.00000 0.00000 0.68456 0.00000
|
|
90 14F-2 0.00000 -0.36190 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 -0.27609 0.00000 -0.41675
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.64923 0.00000 0.00000 -0.04349 0.00000
|
|
94 2S 0.59838 0.00000 0.00000 -2.25290 0.00000
|
|
95 3S -2.47077 0.00000 0.00000 -1.79269 0.00000
|
|
96 4S -0.14334 0.00000 0.00000 -0.07160 0.00000
|
|
97 5PX 0.00000 -0.27516 -0.25463 0.00000 -0.03640
|
|
98 5PY 0.15659 0.00000 0.00000 0.05811 0.00000
|
|
99 5PZ -0.04889 0.00000 0.00000 0.11709 0.00000
|
|
100 6PX 0.00000 -0.24769 0.53402 0.00000 0.51380
|
|
101 6PY 0.26423 0.00000 0.00000 0.92559 0.00000
|
|
102 6PZ 0.26792 0.00000 0.00000 -0.24453 0.00000
|
|
103 7PX 0.00000 0.12580 0.32386 0.00000 0.12768
|
|
104 7PY -0.13865 0.00000 0.00000 0.58407 0.00000
|
|
105 7PZ -1.12990 0.00000 0.00000 -0.00486 0.00000
|
|
106 8D 0 0.00480 0.00000 0.00000 -0.13242 0.00000
|
|
107 8D+1 0.00000 -0.12731 -0.05166 0.00000 -0.28260
|
|
108 8D-1 -0.04676 0.00000 0.00000 -0.03925 0.00000
|
|
109 8D+2 -0.04856 0.00000 0.00000 0.22694 0.00000
|
|
110 8D-2 0.00000 0.23084 0.13379 0.00000 -0.22910
|
|
111 9D 0 -0.24258 0.00000 0.00000 0.09237 0.00000
|
|
112 9D+1 0.00000 0.00626 0.18593 0.00000 0.02509
|
|
113 9D-1 -0.23423 0.00000 0.00000 -0.01117 0.00000
|
|
114 9D+2 0.27297 0.00000 0.00000 0.08252 0.00000
|
|
115 9D-2 0.00000 -0.08116 -0.39322 0.00000 -0.40892
|
|
116 4 H 1S 0.64923 0.00000 0.00000 -0.04349 0.00000
|
|
117 2S 0.59838 0.00000 0.00000 -2.25290 0.00000
|
|
118 3S -2.47077 0.00000 0.00000 -1.79269 0.00000
|
|
119 4S -0.14334 0.00000 0.00000 -0.07160 0.00000
|
|
120 5PX 0.00000 0.27516 -0.25463 0.00000 -0.03640
|
|
121 5PY -0.15659 0.00000 0.00000 -0.05811 0.00000
|
|
122 5PZ -0.04889 0.00000 0.00000 0.11709 0.00000
|
|
123 6PX 0.00000 0.24769 0.53402 0.00000 0.51380
|
|
124 6PY -0.26423 0.00000 0.00000 -0.92559 0.00000
|
|
125 6PZ 0.26792 0.00000 0.00000 -0.24453 0.00000
|
|
126 7PX 0.00000 -0.12580 0.32386 0.00000 0.12768
|
|
127 7PY 0.13865 0.00000 0.00000 -0.58407 0.00000
|
|
128 7PZ -1.12990 0.00000 0.00000 -0.00486 0.00000
|
|
129 8D 0 0.00480 0.00000 0.00000 -0.13242 0.00000
|
|
130 8D+1 0.00000 0.12731 -0.05166 0.00000 -0.28260
|
|
131 8D-1 0.04676 0.00000 0.00000 0.03925 0.00000
|
|
132 8D+2 -0.04856 0.00000 0.00000 0.22694 0.00000
|
|
133 8D-2 0.00000 0.23084 -0.13379 0.00000 0.22910
|
|
134 9D 0 -0.24258 0.00000 0.00000 0.09237 0.00000
|
|
135 9D+1 0.00000 -0.00626 0.18593 0.00000 0.02509
|
|
136 9D-1 0.23423 0.00000 0.00000 0.01117 0.00000
|
|
137 9D+2 0.27297 0.00000 0.00000 0.08252 0.00000
|
|
138 9D-2 0.00000 -0.08116 0.39322 0.00000 0.40892
|
|
96 97 98 99 100
|
|
(B2)--V (A2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 3.56157 3.64058 3.65873 3.69016 3.89116
|
|
1 1 O 1S 0.00000 0.00000 0.00669 0.00000 -0.00826
|
|
2 2S 0.00000 0.00000 0.00371 0.00000 -0.20717
|
|
3 3S 0.00000 0.00000 0.01352 0.00000 -0.13549
|
|
4 4S 0.00000 0.00000 -3.11730 0.00000 -1.31815
|
|
5 5S 0.00000 0.00000 -0.45575 0.00000 0.05698
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.16093 0.00000 0.00000 -0.13248 0.00000
|
|
8 6PZ 0.00000 0.00000 0.08455 0.00000 -0.12807
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.25424 0.00000 0.00000 0.03030 0.00000
|
|
11 7PZ 0.00000 0.00000 0.09062 0.00000 0.11747
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 1.27861 0.00000 0.00000 -3.79171 0.00000
|
|
14 8PZ 0.00000 0.00000 2.61059 0.00000 -0.23379
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.27052 0.00000 0.00000 0.05638 0.00000
|
|
17 9PZ 0.00000 0.00000 0.17469 0.00000 -0.01765
|
|
18 10D 0 0.00000 0.00000 0.00591 0.00000 -0.02975
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.02649 0.00000 0.00000 0.00034 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.00470 0.00000 -0.00068
|
|
22 10D-2 0.00000 -0.00719 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.29725 0.00000 0.27929
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.39669 0.00000 0.00000 0.50299 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.14109 0.00000 0.16648
|
|
27 11D-2 0.00000 0.21555 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.78440 0.00000 0.21872
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.36504 0.00000 0.00000 1.47275 0.00000
|
|
31 12D+2 0.00000 0.00000 0.06571 0.00000 -0.04948
|
|
32 12D-2 0.00000 -0.16888 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.02141 0.00000 0.01470
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.08411 0.00000 0.00000 -0.01927 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.02512 0.00000 0.03735
|
|
37 13F-2 0.00000 0.05222 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.00738 0.00000 0.00000 0.00797 0.00000
|
|
40 14F 0 0.00000 0.00000 0.18122 0.00000 -0.18991
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.19225 0.00000 0.00000 -0.22412 0.00000
|
|
43 14F+2 0.00000 0.00000 0.07092 0.00000 -0.29399
|
|
44 14F-2 0.00000 -0.22469 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.11185 0.00000 0.00000 0.07502 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.01000 0.00000 0.03279
|
|
48 2S 0.00000 0.00000 -0.06531 0.00000 -0.70726
|
|
49 3S 0.00000 0.00000 -0.54574 0.00000 -0.96371
|
|
50 4S 0.00000 0.00000 17.18387 0.00000 5.64517
|
|
51 5S 0.00000 0.00000 2.01114 0.00000 -0.40071
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY -0.46167 0.00000 0.00000 -1.08194 0.00000
|
|
54 6PZ 0.00000 0.00000 -0.03620 0.00000 -0.07547
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 3.17392 0.00000 0.00000 6.86458 0.00000
|
|
57 7PZ 0.00000 0.00000 0.99116 0.00000 -0.17204
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 6.30197 0.00000 0.00000 15.27511 0.00000
|
|
60 8PZ 0.00000 0.00000 -3.87361 0.00000 -0.13984
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.46340 0.00000 0.00000 0.65664 0.00000
|
|
63 9PZ 0.00000 0.00000 -0.20880 0.00000 0.08553
|
|
64 10D 0 0.00000 0.00000 0.16434 0.00000 -0.26965
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.51952 0.00000 0.00000 -0.33378 0.00000
|
|
67 10D+2 0.00000 0.00000 1.02203 0.00000 0.50689
|
|
68 10D-2 0.00000 -0.51741 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.43747 0.00000 0.27930
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 -3.19473 0.00000 0.00000 -1.29905 0.00000
|
|
72 11D+2 0.00000 0.00000 -3.12852 0.00000 -1.59699
|
|
73 11D-2 0.00000 1.33611 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.83428 0.00000 0.01083
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 -1.73643 0.00000 0.00000 -1.45808 0.00000
|
|
77 12D+2 0.00000 0.00000 -1.19920 0.00000 -0.44375
|
|
78 12D-2 0.00000 -0.01441 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 0.08137 0.00000 -0.12417
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 -0.64865 0.00000 0.00000 0.02135 0.00000
|
|
82 13F+2 0.00000 0.00000 0.31545 0.00000 -0.72146
|
|
83 13F-2 0.00000 -0.95621 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 -0.28787 0.00000 0.00000 0.50033 0.00000
|
|
86 14F 0 0.00000 0.00000 1.15073 0.00000 0.85958
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 -0.27426 0.00000 0.00000 1.50133 0.00000
|
|
89 14F+2 0.00000 0.00000 1.19503 0.00000 0.86677
|
|
90 14F-2 0.00000 0.05898 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 -0.49366 0.00000 0.00000 -0.90776 0.00000
|
|
93 3 H 1S -0.08844 0.00000 -0.28129 0.64291 0.35588
|
|
94 2S -4.19552 0.00000 -4.36937 -7.16138 -2.61809
|
|
95 3S -6.24797 0.00000 -5.51806 -15.21195 -0.56557
|
|
96 4S -0.39505 0.00000 -0.21449 -0.70197 0.07187
|
|
97 5PX 0.00000 0.05437 0.00000 0.00000 0.00000
|
|
98 5PY 0.26715 0.00000 0.14978 -0.06852 0.40213
|
|
99 5PZ 0.15747 0.00000 -0.26524 0.02457 -0.10983
|
|
100 6PX 0.00000 -0.90296 0.00000 0.00000 0.00000
|
|
101 6PY 0.56490 0.00000 -0.17633 2.65796 -0.41702
|
|
102 6PZ -1.31883 0.00000 -0.47504 -1.27691 -0.16877
|
|
103 7PX 0.00000 -0.26199 0.00000 0.00000 0.00000
|
|
104 7PY 0.75818 0.00000 0.40453 3.31161 -0.00712
|
|
105 7PZ -0.76046 0.00000 -0.77750 -2.28870 -0.22536
|
|
106 8D 0 0.15952 0.00000 -0.25950 -0.06454 0.19688
|
|
107 8D+1 0.00000 -0.39306 0.00000 0.00000 0.00000
|
|
108 8D-1 0.06146 0.00000 0.14967 -0.13926 -0.10419
|
|
109 8D+2 0.21411 0.00000 0.19192 0.17521 -0.31119
|
|
110 8D-2 0.00000 -0.18393 0.00000 0.00000 0.00000
|
|
111 9D 0 -0.33424 0.00000 0.01936 0.06087 -0.14144
|
|
112 9D+1 0.00000 -0.13498 0.00000 0.00000 0.00000
|
|
113 9D-1 0.17708 0.00000 -0.35207 0.41566 -0.07800
|
|
114 9D+2 -0.42934 0.00000 -0.71558 0.39268 -0.13229
|
|
115 9D-2 0.00000 0.55593 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.08844 0.00000 -0.28129 -0.64291 0.35588
|
|
117 2S 4.19552 0.00000 -4.36937 7.16138 -2.61809
|
|
118 3S 6.24797 0.00000 -5.51806 15.21195 -0.56557
|
|
119 4S 0.39505 0.00000 -0.21449 0.70197 0.07187
|
|
120 5PX 0.00000 -0.05437 0.00000 0.00000 0.00000
|
|
121 5PY 0.26715 0.00000 -0.14978 -0.06852 -0.40213
|
|
122 5PZ -0.15747 0.00000 -0.26524 -0.02457 -0.10983
|
|
123 6PX 0.00000 0.90296 0.00000 0.00000 0.00000
|
|
124 6PY 0.56490 0.00000 0.17633 2.65796 0.41702
|
|
125 6PZ 1.31883 0.00000 -0.47504 1.27691 -0.16877
|
|
126 7PX 0.00000 0.26199 0.00000 0.00000 0.00000
|
|
127 7PY 0.75818 0.00000 -0.40453 3.31161 0.00712
|
|
128 7PZ 0.76046 0.00000 -0.77750 2.28870 -0.22536
|
|
129 8D 0 -0.15952 0.00000 -0.25950 0.06454 0.19688
|
|
130 8D+1 0.00000 0.39306 0.00000 0.00000 0.00000
|
|
131 8D-1 0.06146 0.00000 -0.14967 -0.13926 0.10419
|
|
132 8D+2 -0.21411 0.00000 0.19192 -0.17521 -0.31119
|
|
133 8D-2 0.00000 -0.18393 0.00000 0.00000 0.00000
|
|
134 9D 0 0.33424 0.00000 0.01936 -0.06087 -0.14144
|
|
135 9D+1 0.00000 0.13498 0.00000 0.00000 0.00000
|
|
136 9D-1 0.17708 0.00000 0.35207 0.41566 0.07800
|
|
137 9D+2 0.42934 0.00000 -0.71558 -0.39268 -0.13229
|
|
138 9D-2 0.00000 0.55593 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
(B2)--V (B1)--V (B2)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 3.92831 4.06330 4.11951 4.14769 4.16237
|
|
1 1 O 1S 0.00000 0.00000 0.00000 0.00000 -0.02287
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.06881
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.05675
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.43679
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 -0.17833
|
|
6 6PX 0.00000 -0.65027 0.00000 0.00000 0.00000
|
|
7 6PY -0.26554 0.00000 0.10010 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.29446
|
|
9 7PX 0.00000 0.73379 0.00000 0.00000 0.00000
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|
10 7PY 0.22937 0.00000 -0.17935 0.00000 0.00000
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11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.41192
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12 8PX 0.00000 -0.70173 0.00000 0.00000 0.00000
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13 8PY -4.05660 0.00000 0.41272 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -1.60783
|
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15 9PX 0.00000 -0.00100 0.00000 0.00000 0.00000
|
|
16 9PY -0.30748 0.00000 -0.23646 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.12888
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18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.10190
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19 10D+1 0.00000 -0.03846 0.00000 0.00000 0.00000
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20 10D-1 0.00506 0.00000 0.01198 0.00000 0.00000
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21 10D+2 0.00000 0.00000 0.00000 0.00000 -0.01627
|
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22 10D-2 0.00000 0.00000 0.00000 -0.02478 0.00000
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23 11D 0 0.00000 0.00000 0.00000 0.00000 0.40124
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24 11D+1 0.00000 0.77507 0.00000 0.00000 0.00000
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25 11D-1 0.62695 0.00000 -0.43025 0.00000 0.00000
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26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.21477
|
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27 11D-2 0.00000 0.00000 0.00000 -0.29437 0.00000
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28 12D 0 0.00000 0.00000 0.00000 0.00000 0.18818
|
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29 12D+1 0.00000 0.35798 0.00000 0.00000 0.00000
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30 12D-1 1.88606 0.00000 -0.21414 0.00000 0.00000
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31 12D+2 0.00000 0.00000 0.00000 0.00000 -0.39440
|
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32 12D-2 0.00000 0.00000 0.00000 -0.19306 0.00000
|
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33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.11556
|
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34 13F+1 0.00000 0.07510 0.00000 0.00000 0.00000
|
|
35 13F-1 0.05486 0.00000 -0.04333 0.00000 0.00000
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36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.03875
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37 13F-2 0.00000 0.00000 0.00000 -0.06263 0.00000
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38 13F+3 0.00000 -0.00351 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00944 0.00000 -0.01190 0.00000 0.00000
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.39476
|
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41 14F+1 0.00000 -0.83035 0.00000 0.00000 0.00000
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42 14F-1 -0.72798 0.00000 0.55849 0.00000 0.00000
|
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.37181
|
|
44 14F-2 0.00000 0.00000 0.00000 0.52873 0.00000
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45 14F+3 0.00000 0.12557 0.00000 0.00000 0.00000
|
|
46 14F-3 0.02851 0.00000 -0.05033 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00311
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|
48 2S 0.00000 0.00000 0.00000 0.00000 0.35511
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49 3S 0.00000 0.00000 0.00000 0.00000 0.32723
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|
50 4S 0.00000 0.00000 0.00000 0.00000 6.44943
|
|
51 5S 0.00000 0.00000 0.00000 0.00000 0.98070
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|
52 6PX 0.00000 -0.14814 0.00000 0.00000 0.00000
|
|
53 6PY 0.67941 0.00000 0.61068 0.00000 0.00000
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54 6PZ 0.00000 0.00000 0.00000 0.00000 0.61774
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55 7PX 0.00000 1.63978 0.00000 0.00000 0.00000
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56 7PY -4.37649 0.00000 -5.37175 0.00000 0.00000
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57 7PZ 0.00000 0.00000 0.00000 0.00000 -3.93343
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58 8PX 0.00000 0.23817 0.00000 0.00000 0.00000
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59 8PY 6.40032 0.00000 -4.88321 0.00000 0.00000
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60 8PZ 0.00000 0.00000 0.00000 0.00000 -1.57523
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61 9PX 0.00000 0.00457 0.00000 0.00000 0.00000
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62 9PY 0.36342 0.00000 0.23935 0.00000 0.00000
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63 9PZ 0.00000 0.00000 0.00000 0.00000 -0.06725
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64 10D 0 0.00000 0.00000 0.00000 0.00000 -0.69431
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65 10D+1 0.00000 0.97176 0.00000 0.00000 0.00000
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66 10D-1 0.72736 0.00000 -0.45832 0.00000 0.00000
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67 10D+2 0.00000 0.00000 0.00000 0.00000 0.16824
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68 10D-2 0.00000 0.00000 0.00000 0.44852 0.00000
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69 11D 0 0.00000 0.00000 0.00000 0.00000 0.22695
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70 11D+1 0.00000 -0.27108 0.00000 0.00000 0.00000
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|
71 11D-1 2.96506 0.00000 3.03420 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 -0.94106
|
|
73 11D-2 0.00000 0.00000 0.00000 -0.75905 0.00000
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74 12D 0 0.00000 0.00000 0.00000 0.00000 1.42065
|
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75 12D+1 0.00000 0.16681 0.00000 0.00000 0.00000
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76 12D-1 -0.44791 0.00000 0.74190 0.00000 0.00000
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77 12D+2 0.00000 0.00000 0.00000 0.00000 0.36504
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78 12D-2 0.00000 0.00000 0.00000 -0.47150 0.00000
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79 13F 0 0.00000 0.00000 0.00000 0.00000 -0.25312
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80 13F+1 0.00000 0.69808 0.00000 0.00000 0.00000
|
|
81 13F-1 0.25667 0.00000 -0.38323 0.00000 0.00000
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82 13F+2 0.00000 0.00000 0.00000 0.00000 0.41146
|
|
83 13F-2 0.00000 0.00000 0.00000 0.70671 0.00000
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84 13F+3 0.00000 -0.28465 0.00000 0.00000 0.00000
|
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85 13F-3 0.59464 0.00000 -0.27510 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.00000 0.00000 1.03554
|
|
87 14F+1 0.00000 -0.82249 0.00000 0.00000 0.00000
|
|
88 14F-1 0.84350 0.00000 -0.12630 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.89397
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|
90 14F-2 0.00000 0.00000 0.00000 0.47480 0.00000
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|
91 14F+3 0.00000 -0.39100 0.00000 0.00000 0.00000
|
|
92 14F-3 -0.22551 0.00000 0.60232 0.00000 0.00000
|
|
93 3 H 1S 0.24204 0.00000 -0.00671 0.00000 -0.23216
|
|
94 2S 3.30490 0.00000 5.26768 0.00000 -3.18842
|
|
95 3S -3.58919 0.00000 5.62859 0.00000 -2.03751
|
|
96 4S -0.12384 0.00000 -0.10039 0.00000 -0.13628
|
|
97 5PX 0.00000 -0.07827 0.00000 -0.20795 0.00000
|
|
98 5PY 0.27500 0.00000 -0.05775 0.00000 -0.20125
|
|
99 5PZ -0.30968 0.00000 0.17368 0.00000 -0.01106
|
|
100 6PX 0.00000 -0.44307 0.00000 0.92335 0.00000
|
|
101 6PY -2.42200 0.00000 -2.09849 0.00000 1.39342
|
|
102 6PZ 2.13164 0.00000 0.78789 0.00000 -0.46735
|
|
103 7PX 0.00000 -0.05286 0.00000 0.54060 0.00000
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|
104 7PY 0.13111 0.00000 -1.65550 0.00000 1.03528
|
|
105 7PZ -0.16542 0.00000 0.51632 0.00000 0.32253
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|
106 8D 0 -0.08874 0.00000 -0.31076 0.00000 0.42873
|
|
107 8D+1 0.00000 -0.22965 0.00000 -0.56654 0.00000
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|
108 8D-1 -0.27060 0.00000 -0.44863 0.00000 0.39354
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|
109 8D+2 0.13287 0.00000 0.37514 0.00000 -0.08045
|
|
110 8D-2 0.00000 -0.10104 0.00000 -0.36149 0.00000
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111 9D 0 0.21434 0.00000 -0.16864 0.00000 0.04532
|
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112 9D+1 0.00000 -0.30016 0.00000 0.45955 0.00000
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|
113 9D-1 -0.77982 0.00000 0.12283 0.00000 0.09283
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114 9D+2 -0.50279 0.00000 -0.58104 0.00000 0.21264
|
|
115 9D-2 0.00000 0.04163 0.00000 -0.20258 0.00000
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|
116 4 H 1S -0.24204 0.00000 0.00671 0.00000 -0.23216
|
|
117 2S -3.30490 0.00000 -5.26768 0.00000 -3.18842
|
|
118 3S 3.58919 0.00000 -5.62859 0.00000 -2.03751
|
|
119 4S 0.12384 0.00000 0.10039 0.00000 -0.13628
|
|
120 5PX 0.00000 -0.07827 0.00000 0.20795 0.00000
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|
121 5PY 0.27500 0.00000 -0.05775 0.00000 0.20125
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|
122 5PZ 0.30968 0.00000 -0.17368 0.00000 -0.01106
|
|
123 6PX 0.00000 -0.44307 0.00000 -0.92335 0.00000
|
|
124 6PY -2.42200 0.00000 -2.09849 0.00000 -1.39342
|
|
125 6PZ -2.13164 0.00000 -0.78789 0.00000 -0.46735
|
|
126 7PX 0.00000 -0.05286 0.00000 -0.54060 0.00000
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|
127 7PY 0.13111 0.00000 -1.65550 0.00000 -1.03528
|
|
128 7PZ 0.16542 0.00000 -0.51632 0.00000 0.32253
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|
129 8D 0 0.08874 0.00000 0.31076 0.00000 0.42873
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130 8D+1 0.00000 -0.22965 0.00000 0.56654 0.00000
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|
131 8D-1 -0.27060 0.00000 -0.44863 0.00000 -0.39354
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132 8D+2 -0.13287 0.00000 -0.37514 0.00000 -0.08045
|
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133 8D-2 0.00000 0.10104 0.00000 -0.36149 0.00000
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134 9D 0 -0.21434 0.00000 0.16864 0.00000 0.04532
|
|
135 9D+1 0.00000 -0.30016 0.00000 -0.45955 0.00000
|
|
136 9D-1 -0.77982 0.00000 0.12283 0.00000 -0.09283
|
|
137 9D+2 0.50279 0.00000 0.58104 0.00000 0.21264
|
|
138 9D-2 0.00000 -0.04163 0.00000 -0.20258 0.00000
|
|
106 107 108 109 110
|
|
(B2)--V (A1)--V (B1)--V (A1)--V (B1)--V
|
|
Eigenvalues -- 4.21545 4.25736 4.36308 4.57837 4.63698
|
|
1 1 O 1S 0.00000 0.01006 0.00000 0.05118 0.00000
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|
2 2S 0.00000 -0.83819 0.00000 -0.78278 0.00000
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|
3 3S 0.00000 -0.60041 0.00000 -0.43744 0.00000
|
|
4 4S 0.00000 -3.79288 0.00000 -2.59339 0.00000
|
|
5 5S 0.00000 -3.00294 0.00000 -1.73072 0.00000
|
|
6 6PX 0.00000 0.00000 -0.46859 0.00000 0.07445
|
|
7 6PY -0.53218 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.43243 0.00000 0.09505 0.00000
|
|
9 7PX 0.00000 0.00000 0.41177 0.00000 -0.14023
|
|
10 7PY 0.60245 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.96264 0.00000 1.20996 0.00000
|
|
12 8PX 0.00000 0.00000 -0.74676 0.00000 -0.14317
|
|
13 8PY 0.10857 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 -3.10479 0.00000 -0.92771 0.00000
|
|
15 9PX 0.00000 0.00000 -0.23887 0.00000 0.05386
|
|
16 9PY 0.07731 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.31020 0.00000 -0.02042 0.00000
|
|
18 10D 0 0.00000 -0.04423 0.00000 0.12910 0.00000
|
|
19 10D+1 0.00000 0.00000 -0.05975 0.00000 0.02164
|
|
20 10D-1 -0.06174 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 -0.00411 0.00000 -0.00904 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.97060 0.00000 -0.33414 0.00000
|
|
24 11D+1 0.00000 0.00000 0.33949 0.00000 -0.14814
|
|
25 11D-1 0.69896 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.12756 0.00000 -0.00687 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 1.90073 0.00000 1.00852 0.00000
|
|
29 12D+1 0.00000 0.00000 0.17404 0.00000 0.08913
|
|
30 12D-1 0.03389 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.34350 0.00000 -0.15513 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.07421 0.00000 0.09440 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.04568 0.00000 -0.05367
|
|
35 13F-1 0.02725 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.02678 0.00000 -0.00890 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00570 0.00000 -0.02543
|
|
39 13F-3 -0.00742 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.99779 0.00000 -0.30629 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.08473 0.00000 0.15244
|
|
42 14F-1 -0.66086 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.32973 0.00000 0.16366 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 -0.06990 0.00000 -0.12821
|
|
46 14F-3 0.07774 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.05845 0.00000 -0.06235 0.00000
|
|
48 2S 0.00000 -1.13252 0.00000 0.07607 0.00000
|
|
49 3S 0.00000 -1.81015 0.00000 -0.20045 0.00000
|
|
50 4S 0.00000 2.68169 0.00000 -0.29544 0.00000
|
|
51 5S 0.00000 0.55354 0.00000 0.54229 0.00000
|
|
52 6PX 0.00000 0.00000 0.03723 0.00000 0.28500
|
|
53 6PY -0.57796 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 -0.64149 0.00000 -0.65132 0.00000
|
|
55 7PX 0.00000 0.00000 -0.07121 0.00000 -1.78801
|
|
56 7PY 7.11768 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 -1.52203 0.00000 1.69851 0.00000
|
|
58 8PX 0.00000 0.00000 -0.69873 0.00000 -1.72419
|
|
59 8PY 1.45906 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 4.42136 0.00000 3.80584 0.00000
|
|
61 9PX 0.00000 0.00000 0.01364 0.00000 -0.03286
|
|
62 9PY 0.09325 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.09765 0.00000 0.23254 0.00000
|
|
64 10D 0 0.00000 -0.95059 0.00000 0.50194 0.00000
|
|
65 10D+1 0.00000 0.00000 -0.19999 0.00000 -0.19154
|
|
66 10D-1 0.25810 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 -0.07857 0.00000 0.03389 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 3.18171 0.00000 0.56693 0.00000
|
|
70 11D+1 0.00000 0.00000 0.76614 0.00000 1.16825
|
|
71 11D-1 -3.08672 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.10258 0.00000 -0.26004 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 2.83942 0.00000 0.94613 0.00000
|
|
75 12D+1 0.00000 0.00000 0.78931 0.00000 0.26398
|
|
76 12D-1 -0.17162 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 1.32771 0.00000 0.14929 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 -0.26156 0.00000 0.80687 0.00000
|
|
80 13F+1 0.00000 0.00000 0.75713 0.00000 -0.22799
|
|
81 13F-1 1.00921 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.46713 0.00000 0.12330 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.28986 0.00000 -0.24404
|
|
85 13F-3 -0.64246 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 1.11052 0.00000 0.20615 0.00000
|
|
87 14F+1 0.00000 0.00000 -0.42757 0.00000 0.25603
|
|
88 14F-1 -0.79052 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.26595 0.00000 -0.03871 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 -0.00087 0.00000 1.02922
|
|
92 14F-3 0.01413 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S -0.21207 -0.11307 0.00000 -0.11208 0.00000
|
|
94 2S -5.46447 -1.21745 0.00000 0.01932 0.00000
|
|
95 3S -2.46778 2.43114 0.00000 1.55709 0.00000
|
|
96 4S -0.16752 -0.02948 0.00000 0.00131 0.00000
|
|
97 5PX 0.00000 0.00000 -0.25743 0.00000 -0.92030
|
|
98 5PY -0.24105 0.16170 0.00000 0.22111 0.00000
|
|
99 5PZ -0.06207 0.21106 0.00000 0.46202 0.00000
|
|
100 6PX 0.00000 0.00000 0.53964 0.00000 1.99818
|
|
101 6PY 3.01402 0.80456 0.00000 -0.19931 0.00000
|
|
102 6PZ -1.67673 0.04215 0.00000 -0.87843 0.00000
|
|
103 7PX 0.00000 0.00000 0.52873 0.00000 0.59455
|
|
104 7PY 0.80740 0.62956 0.00000 -0.42553 0.00000
|
|
105 7PZ -0.42588 1.36657 0.00000 0.19416 0.00000
|
|
106 8D 0 0.00358 -0.06048 0.00000 0.32158 0.00000
|
|
107 8D+1 0.00000 0.00000 0.56989 0.00000 0.08776
|
|
108 8D-1 0.17277 -0.11290 0.00000 0.44250 0.00000
|
|
109 8D+2 0.51839 0.27272 0.00000 0.05971 0.00000
|
|
110 8D-2 0.00000 0.00000 0.35637 0.00000 -0.43046
|
|
111 9D 0 0.39164 0.30750 0.00000 -0.47075 0.00000
|
|
112 9D+1 0.00000 0.00000 -0.28890 0.00000 0.50610
|
|
113 9D-1 0.48098 -0.02362 0.00000 0.00266 0.00000
|
|
114 9D+2 0.29183 0.16609 0.00000 -0.10660 0.00000
|
|
115 9D-2 0.00000 0.00000 -0.45610 0.00000 -0.33196
|
|
116 4 H 1S 0.21207 -0.11307 0.00000 -0.11208 0.00000
|
|
117 2S 5.46447 -1.21745 0.00000 0.01932 0.00000
|
|
118 3S 2.46778 2.43114 0.00000 1.55709 0.00000
|
|
119 4S 0.16752 -0.02948 0.00000 0.00131 0.00000
|
|
120 5PX 0.00000 0.00000 -0.25743 0.00000 -0.92030
|
|
121 5PY -0.24105 -0.16170 0.00000 -0.22111 0.00000
|
|
122 5PZ 0.06207 0.21106 0.00000 0.46202 0.00000
|
|
123 6PX 0.00000 0.00000 0.53964 0.00000 1.99818
|
|
124 6PY 3.01402 -0.80456 0.00000 0.19931 0.00000
|
|
125 6PZ 1.67673 0.04215 0.00000 -0.87843 0.00000
|
|
126 7PX 0.00000 0.00000 0.52873 0.00000 0.59455
|
|
127 7PY 0.80740 -0.62956 0.00000 0.42553 0.00000
|
|
128 7PZ 0.42588 1.36657 0.00000 0.19416 0.00000
|
|
129 8D 0 -0.00358 -0.06048 0.00000 0.32158 0.00000
|
|
130 8D+1 0.00000 0.00000 0.56989 0.00000 0.08776
|
|
131 8D-1 0.17277 0.11290 0.00000 -0.44250 0.00000
|
|
132 8D+2 -0.51839 0.27272 0.00000 0.05971 0.00000
|
|
133 8D-2 0.00000 0.00000 -0.35637 0.00000 0.43046
|
|
134 9D 0 -0.39164 0.30750 0.00000 -0.47075 0.00000
|
|
135 9D+1 0.00000 0.00000 -0.28890 0.00000 0.50610
|
|
136 9D-1 0.48098 0.02362 0.00000 -0.00266 0.00000
|
|
137 9D+2 -0.29183 0.16609 0.00000 -0.10660 0.00000
|
|
138 9D-2 0.00000 0.00000 0.45610 0.00000 0.33196
|
|
111 112 113 114 115
|
|
(A2)--V (A1)--V (B1)--V (B2)--V (B2)--V
|
|
Eigenvalues -- 4.67967 4.77056 5.01835 5.04282 5.10123
|
|
1 1 O 1S 0.00000 -0.01532 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.76579 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.42117 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 4.82854 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 2.32126 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.35153 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.86703 -0.06499
|
|
8 6PZ 0.00000 0.01923 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 -0.67720 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -1.50346 -0.18733
|
|
11 7PZ 0.00000 -1.41924 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 -0.56270 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -1.80901 -1.66820
|
|
14 8PZ 0.00000 -1.53446 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 -0.07096 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.01921 0.08027
|
|
17 9PZ 0.00000 -0.29267 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.06258 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.03892 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.13403 -0.06752
|
|
21 10D+2 0.00000 0.01885 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00358 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.09039 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.53997 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.67634 -0.35411
|
|
26 11D+2 0.00000 0.03730 0.00000 0.00000 0.00000
|
|
27 11D-2 -0.00523 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.05661 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.42035 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 1.02284 0.18997
|
|
31 12D+2 0.00000 0.12514 0.00000 0.00000 0.00000
|
|
32 12D-2 -0.26250 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 -0.14287 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 -0.01579 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.08144 -0.15552
|
|
36 13F+2 0.00000 -0.03865 0.00000 0.00000 0.00000
|
|
37 13F-2 0.04629 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.02269 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.03201 0.00974
|
|
40 14F 0 0.00000 0.48152 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 -0.38445 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.54239 0.53247
|
|
43 14F+2 0.00000 0.00338 0.00000 0.00000 0.00000
|
|
44 14F-2 -0.01618 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.15437 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.03804 -0.07745
|
|
47 2 C 1S 0.00000 -0.01891 0.00000 0.00000 0.00000
|
|
48 2S 0.00000 0.17453 0.00000 0.00000 0.00000
|
|
49 3S 0.00000 0.59692 0.00000 0.00000 0.00000
|
|
50 4S 0.00000 -3.95504 0.00000 0.00000 0.00000
|
|
51 5S 0.00000 -1.70581 0.00000 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 -0.27720 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 -0.45307 0.04765
|
|
54 6PZ 0.00000 0.77125 0.00000 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 2.05838 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 3.05171 -2.99313
|
|
57 7PZ 0.00000 -2.69431 0.00000 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 -0.17793 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 2.68548 1.55657
|
|
60 8PZ 0.00000 0.27916 0.00000 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 -0.03587 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 -0.06180 -0.37018
|
|
63 9PZ 0.00000 0.11975 0.00000 0.00000 0.00000
|
|
64 10D 0 0.00000 0.22808 0.00000 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 -0.14891 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.31431 -0.21326
|
|
67 10D+2 0.00000 0.10870 0.00000 0.00000 0.00000
|
|
68 10D-2 -0.01773 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 -3.97812 0.00000 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.20490 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 -0.06295 -1.65096
|
|
72 11D+2 0.00000 -1.74632 0.00000 0.00000 0.00000
|
|
73 11D-2 -2.19176 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 -1.36351 0.00000 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.14672 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 -0.62687 -0.06613
|
|
77 12D+2 0.00000 -0.38704 0.00000 0.00000 0.00000
|
|
78 12D-2 -0.19799 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 -0.71361 0.00000 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.56336 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.04640 0.08771
|
|
82 13F+2 0.00000 0.37435 0.00000 0.00000 0.00000
|
|
83 13F-2 0.06551 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 -0.96927 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 -0.54255 0.17534
|
|
86 14F 0 0.00000 0.50785 0.00000 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.02317 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 1.65209 3.41012
|
|
89 14F+2 0.00000 -0.06753 0.00000 0.00000 0.00000
|
|
90 14F-2 1.19547 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00184 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.37384 0.90840
|
|
93 3 H 1S 0.00000 -0.21941 0.00000 -0.11273 -0.28144
|
|
94 2S 0.00000 -1.34485 0.00000 -1.88204 0.27366
|
|
95 3S 0.00000 0.43251 0.00000 -2.71314 -1.19713
|
|
96 4S 0.00000 0.17467 0.00000 0.05200 0.34147
|
|
97 5PX -0.87920 0.00000 -0.34627 0.00000 0.00000
|
|
98 5PY 0.00000 0.59070 0.00000 -0.09916 -0.25856
|
|
99 5PZ 0.00000 0.62526 0.00000 -0.58845 -0.77451
|
|
100 6PX 2.46239 0.00000 -0.50361 0.00000 0.00000
|
|
101 6PY 0.00000 -0.75221 0.00000 1.27530 1.24368
|
|
102 6PZ 0.00000 -2.13100 0.00000 0.79177 3.85779
|
|
103 7PX 0.35895 0.00000 0.23357 0.00000 0.00000
|
|
104 7PY 0.00000 -0.57477 0.00000 0.85192 0.54854
|
|
105 7PZ 0.00000 -1.05856 0.00000 0.17010 0.32451
|
|
106 8D 0 0.00000 -0.12927 0.00000 -0.37270 0.71898
|
|
107 8D+1 0.41291 0.00000 -0.54389 0.00000 0.00000
|
|
108 8D-1 0.00000 -0.06492 0.00000 -0.00641 -0.41255
|
|
109 8D+2 0.00000 -0.06613 0.00000 -0.00653 0.09602
|
|
110 8D-2 -0.49029 0.00000 0.76791 0.00000 0.00000
|
|
111 9D 0 0.00000 -0.49696 0.00000 0.45675 0.67207
|
|
112 9D+1 0.21680 0.00000 0.04340 0.00000 0.00000
|
|
113 9D-1 0.00000 0.61840 0.00000 -0.00466 -0.53938
|
|
114 9D+2 0.00000 -0.40406 0.00000 0.15816 0.12786
|
|
115 9D-2 -0.63743 0.00000 -0.04104 0.00000 0.00000
|
|
116 4 H 1S 0.00000 -0.21941 0.00000 0.11273 0.28144
|
|
117 2S 0.00000 -1.34485 0.00000 1.88204 -0.27366
|
|
118 3S 0.00000 0.43251 0.00000 2.71314 1.19713
|
|
119 4S 0.00000 0.17467 0.00000 -0.05200 -0.34147
|
|
120 5PX 0.87920 0.00000 -0.34627 0.00000 0.00000
|
|
121 5PY 0.00000 -0.59070 0.00000 -0.09916 -0.25856
|
|
122 5PZ 0.00000 0.62526 0.00000 0.58845 0.77451
|
|
123 6PX -2.46239 0.00000 -0.50361 0.00000 0.00000
|
|
124 6PY 0.00000 0.75221 0.00000 1.27530 1.24368
|
|
125 6PZ 0.00000 -2.13100 0.00000 -0.79177 -3.85779
|
|
126 7PX -0.35895 0.00000 0.23357 0.00000 0.00000
|
|
127 7PY 0.00000 0.57477 0.00000 0.85192 0.54854
|
|
128 7PZ 0.00000 -1.05856 0.00000 -0.17010 -0.32451
|
|
129 8D 0 0.00000 -0.12927 0.00000 0.37270 -0.71898
|
|
130 8D+1 -0.41291 0.00000 -0.54389 0.00000 0.00000
|
|
131 8D-1 0.00000 0.06492 0.00000 -0.00641 -0.41255
|
|
132 8D+2 0.00000 -0.06613 0.00000 0.00653 -0.09602
|
|
133 8D-2 -0.49029 0.00000 -0.76791 0.00000 0.00000
|
|
134 9D 0 0.00000 -0.49696 0.00000 -0.45675 -0.67207
|
|
135 9D+1 -0.21680 0.00000 0.04340 0.00000 0.00000
|
|
136 9D-1 0.00000 -0.61840 0.00000 -0.00466 -0.53938
|
|
137 9D+2 0.00000 -0.40406 0.00000 -0.15816 -0.12786
|
|
138 9D-2 -0.63743 0.00000 0.04104 0.00000 0.00000
|
|
116 117 118 119 120
|
|
(B1)--V (A2)--V (A1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 5.16495 5.22889 5.28298 5.30289 5.35112
|
|
1 1 O 1S 0.00000 0.00000 0.01952 0.00000 -0.02446
|
|
2 2S 0.00000 0.00000 -0.01417 0.00000 -0.18171
|
|
3 3S 0.00000 0.00000 -0.05825 0.00000 -0.08229
|
|
4 4S 0.00000 0.00000 -0.39744 0.00000 1.09777
|
|
5 5S 0.00000 0.00000 0.49990 0.00000 0.32488
|
|
6 6PX 0.92164 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 -0.40986 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.16189 0.00000 0.56024
|
|
9 7PX -1.82412 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.94401 0.00000
|
|
11 7PZ 0.00000 0.00000 0.25918 0.00000 -1.16293
|
|
12 8PX -1.83200 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 1.22028 0.00000
|
|
14 8PZ 0.00000 0.00000 0.36119 0.00000 -0.07562
|
|
15 9PX -0.22721 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.13516 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.10479 0.00000 -0.04551
|
|
18 10D 0 0.00000 0.00000 -0.00168 0.00000 0.05398
|
|
19 10D+1 0.06840 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.01553 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.07129 0.00000 -0.04682
|
|
22 10D-2 0.00000 -0.00806 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.14648 0.00000 0.45591
|
|
24 11D+1 1.35706 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.27784 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.25518 0.00000 -0.08681
|
|
27 11D-2 0.00000 -0.22024 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.24223 0.00000 -0.10964
|
|
29 12D+1 1.12561 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.27284 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.28666 0.00000 -0.31592
|
|
32 12D-2 0.00000 -0.14357 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.12545 0.00000 0.13557
|
|
34 13F+1 0.17491 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.04136 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.08049 0.00000 -0.06064
|
|
37 13F-2 0.00000 -0.11089 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.01695 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.02176 0.00000
|
|
40 14F 0 0.00000 0.00000 0.27630 0.00000 -0.14877
|
|
41 14F+1 -0.99594 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.06435 0.00000
|
|
43 14F+2 0.00000 0.00000 0.41504 0.00000 0.20499
|
|
44 14F-2 0.00000 0.36681 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.09962 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.16013 0.00000
|
|
47 2 C 1S 0.00000 0.00000 -0.15751 0.00000 0.31030
|
|
48 2S 0.00000 0.00000 0.02393 0.00000 -0.28101
|
|
49 3S 0.00000 0.00000 0.51922 0.00000 -1.00422
|
|
50 4S 0.00000 0.00000 -0.58834 0.00000 3.82084
|
|
51 5S 0.00000 0.00000 -0.33031 0.00000 0.20771
|
|
52 6PX -0.15001 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 -0.56447 0.00000
|
|
54 6PZ 0.00000 0.00000 0.24339 0.00000 0.24214
|
|
55 7PX 1.60097 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 -1.33561 0.00000
|
|
57 7PZ 0.00000 0.00000 -1.46128 0.00000 -1.25195
|
|
58 8PX 0.65617 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 -1.94830 0.00000
|
|
60 8PZ 0.00000 0.00000 -1.42360 0.00000 -0.91647
|
|
61 9PX 0.05153 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 -0.24045 0.00000
|
|
63 9PZ 0.00000 0.00000 -0.04675 0.00000 0.03345
|
|
64 10D 0 0.00000 0.00000 0.35981 0.00000 -0.04972
|
|
65 10D+1 0.66495 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.27089 0.00000
|
|
67 10D+2 0.00000 0.00000 -0.17710 0.00000 0.82372
|
|
68 10D-2 0.00000 -0.70826 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 2.11160 0.00000 0.35424
|
|
70 11D+1 2.21605 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 -0.37850 0.00000
|
|
72 11D+2 0.00000 0.00000 1.63054 0.00000 -0.08773
|
|
73 11D-2 0.00000 -0.04314 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 0.27763 0.00000 -0.33236
|
|
75 12D+1 0.18938 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 -0.25133 0.00000
|
|
77 12D+2 0.00000 0.00000 0.16473 0.00000 0.02857
|
|
78 12D-2 0.00000 0.35416 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.16971 0.00000 -0.28224
|
|
80 13F+1 1.01330 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 -0.01818 0.00000
|
|
82 13F+2 0.00000 0.00000 0.44641 0.00000 -0.17201
|
|
83 13F-2 0.00000 1.12579 0.00000 0.00000 0.00000
|
|
84 13F+3 0.36690 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 -0.52240 0.00000
|
|
86 14F 0 0.00000 0.00000 -0.37283 0.00000 0.42439
|
|
87 14F+1 0.31567 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 -1.57357 0.00000
|
|
89 14F+2 0.00000 0.00000 0.20989 0.00000 0.68155
|
|
90 14F-2 0.00000 0.07246 0.00000 0.00000 0.00000
|
|
91 14F+3 0.23195 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 -0.36672 0.00000
|
|
93 3 H 1S 0.00000 0.00000 -0.05278 -0.72714 -0.01627
|
|
94 2S 0.00000 0.00000 0.24758 1.77778 -0.46891
|
|
95 3S 0.00000 0.00000 0.08835 3.07986 -1.80099
|
|
96 4S 0.00000 0.00000 0.04236 0.26423 -0.05284
|
|
97 5PX -0.02759 0.51602 0.00000 0.00000 0.00000
|
|
98 5PY 0.00000 0.00000 0.23675 0.73476 -0.45721
|
|
99 5PZ 0.00000 0.00000 -0.40443 -0.16639 0.32766
|
|
100 6PX 0.61796 0.16771 0.00000 0.00000 0.00000
|
|
101 6PY 0.00000 0.00000 0.84724 -2.43088 0.34881
|
|
102 6PZ 0.00000 0.00000 1.81143 -0.08941 0.28289
|
|
103 7PX 0.02381 -0.41160 0.00000 0.00000 0.00000
|
|
104 7PY 0.00000 0.00000 0.12809 -1.05251 0.55616
|
|
105 7PZ 0.00000 0.00000 0.40884 0.46350 -0.61288
|
|
106 8D 0 0.00000 0.00000 0.65423 -0.27593 0.30951
|
|
107 8D+1 0.35041 0.34505 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 0.00000 -0.31061 -0.47941 -0.68041
|
|
109 8D+2 0.00000 0.00000 0.70062 -0.43056 -0.17006
|
|
110 8D-2 -0.16977 -0.80884 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00000 0.00000 0.28247 -0.17590 0.08388
|
|
112 9D+1 0.04368 -0.12084 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00000 0.00000 -0.35192 -0.19528 0.34185
|
|
114 9D+2 0.00000 0.00000 0.12109 -0.47664 0.15761
|
|
115 9D-2 -0.11747 0.20653 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00000 -0.05278 0.72714 -0.01627
|
|
117 2S 0.00000 0.00000 0.24758 -1.77778 -0.46891
|
|
118 3S 0.00000 0.00000 0.08835 -3.07986 -1.80099
|
|
119 4S 0.00000 0.00000 0.04236 -0.26423 -0.05284
|
|
120 5PX -0.02759 -0.51602 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 -0.23675 0.73476 0.45721
|
|
122 5PZ 0.00000 0.00000 -0.40443 0.16639 0.32766
|
|
123 6PX 0.61796 -0.16771 0.00000 0.00000 0.00000
|
|
124 6PY 0.00000 0.00000 -0.84724 -2.43088 -0.34881
|
|
125 6PZ 0.00000 0.00000 1.81143 0.08941 0.28289
|
|
126 7PX 0.02381 0.41160 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 -0.12809 -1.05251 -0.55616
|
|
128 7PZ 0.00000 0.00000 0.40884 -0.46350 -0.61288
|
|
129 8D 0 0.00000 0.00000 0.65423 0.27593 0.30951
|
|
130 8D+1 0.35041 -0.34505 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.31061 -0.47941 0.68041
|
|
132 8D+2 0.00000 0.00000 0.70062 0.43056 -0.17006
|
|
133 8D-2 0.16977 -0.80884 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.28247 0.17590 0.08388
|
|
135 9D+1 0.04368 0.12084 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.35192 -0.19528 -0.34185
|
|
137 9D+2 0.00000 0.00000 0.12109 0.47664 0.15761
|
|
138 9D-2 0.11747 0.20653 0.00000 0.00000 0.00000
|
|
121 122 123 124 125
|
|
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
|
Eigenvalues -- 5.85782 6.12504 6.23194 6.50988 6.59776
|
|
1 1 O 1S -0.09728 0.00000 -0.12292 0.00000 0.00000
|
|
2 2S 0.36926 0.00000 -0.35775 0.00000 0.00000
|
|
3 3S 0.40628 0.00000 -0.02460 0.00000 0.00000
|
|
4 4S 6.23029 0.00000 9.49107 0.00000 0.00000
|
|
5 5S 2.83984 0.00000 4.78432 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.03935
|
|
7 6PY 0.00000 0.47987 0.00000 0.15633 0.00000
|
|
8 6PZ 0.28239 0.00000 0.94371 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.11065
|
|
10 7PY 0.00000 -1.54385 0.00000 -0.53417 0.00000
|
|
11 7PZ -1.95705 0.00000 -2.88518 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.09096
|
|
13 8PY 0.00000 -3.81506 0.00000 -0.60582 0.00000
|
|
14 8PZ -2.53632 0.00000 -5.11455 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00590
|
|
16 9PY 0.00000 -0.66571 0.00000 0.47740 0.00000
|
|
17 9PZ -0.51229 0.00000 -0.99215 0.00000 0.00000
|
|
18 10D 0 -0.11735 0.00000 0.06647 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.03691
|
|
20 10D-1 0.00000 -0.07855 0.00000 0.01067 0.00000
|
|
21 10D+2 0.06907 0.00000 0.01007 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.95178 0.00000 1.37621 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.02034
|
|
25 11D-1 0.00000 1.30695 0.00000 0.63058 0.00000
|
|
26 11D+2 0.20358 0.00000 -0.07791 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.49489 0.00000 1.42219 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.03423
|
|
30 12D-1 0.00000 1.58781 0.00000 0.33852 0.00000
|
|
31 12D+2 0.27782 0.00000 -0.03672 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.02768 0.00000 0.36518 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.02839
|
|
35 13F-1 0.00000 0.47045 0.00000 0.05159 0.00000
|
|
36 13F+2 0.21339 0.00000 -0.23044 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 1.21555
|
|
39 13F-3 0.00000 0.02117 0.00000 -0.50893 0.00000
|
|
40 14F 0 -0.28160 0.00000 -0.67162 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.01965
|
|
42 14F-1 0.00000 -0.88236 0.00000 -0.38041 0.00000
|
|
43 14F+2 -0.41061 0.00000 0.21726 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -0.66661
|
|
46 14F-3 0.00000 -0.11798 0.00000 0.29751 0.00000
|
|
47 2 C 1S 0.02051 0.00000 -0.03356 0.00000 0.00000
|
|
48 2S 0.84333 0.00000 -0.23111 0.00000 0.00000
|
|
49 3S 0.99210 0.00000 -0.58856 0.00000 0.00000
|
|
50 4S 0.48775 0.00000 1.17329 0.00000 0.00000
|
|
51 5S -0.05661 0.00000 -1.42807 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.03094
|
|
53 6PY 0.00000 0.08000 0.00000 -0.41110 0.00000
|
|
54 6PZ -0.11231 0.00000 0.23590 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 -0.17355
|
|
56 7PY 0.00000 -4.41493 0.00000 10.51130 0.00000
|
|
57 7PZ -5.03236 0.00000 -8.36511 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 -0.24360
|
|
59 8PY 0.00000 0.26331 0.00000 8.42841 0.00000
|
|
60 8PZ -2.54786 0.00000 -4.39074 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 -0.00532
|
|
62 9PY 0.00000 0.39790 0.00000 -0.06085 0.00000
|
|
63 9PZ -0.12952 0.00000 -0.09658 0.00000 0.00000
|
|
64 10D 0 -0.41861 0.00000 -0.90098 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00941
|
|
66 10D-1 0.00000 0.51839 0.00000 -1.33779 0.00000
|
|
67 10D+2 -0.09876 0.00000 -0.67320 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -1.51968 0.00000 -1.90321 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.24549
|
|
71 11D-1 0.00000 4.20884 0.00000 -3.61552 0.00000
|
|
72 11D+2 -0.42948 0.00000 -1.90630 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.89008 0.00000 -0.61922 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.05246
|
|
76 12D-1 0.00000 1.26765 0.00000 -1.68602 0.00000
|
|
77 12D+2 -0.39244 0.00000 -0.43128 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -1.02493 0.00000 0.03478 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.01905
|
|
81 13F-1 0.00000 1.51979 0.00000 1.08870 0.00000
|
|
82 13F+2 -0.67043 0.00000 0.70693 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 -0.04301
|
|
85 13F-3 0.00000 0.66637 0.00000 -0.43414 0.00000
|
|
86 14F 0 -0.47122 0.00000 0.21317 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.10479
|
|
88 14F-1 0.00000 1.78418 0.00000 0.38562 0.00000
|
|
89 14F+2 -0.49157 0.00000 0.45218 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.40553
|
|
92 14F-3 0.00000 0.55406 0.00000 -0.41626 0.00000
|
|
93 3 H 1S 1.06279 -0.22096 -0.18218 0.03961 0.00000
|
|
94 2S -2.65734 5.71173 -5.26468 -9.70634 0.00000
|
|
95 3S -2.82288 1.71748 -2.63090 -9.21800 0.00000
|
|
96 4S -0.07980 -0.20214 0.09596 -0.10034 0.00000
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 -0.04730
|
|
98 5PY -0.51364 0.10983 0.55419 0.83622 0.00000
|
|
99 5PZ 0.49738 0.41516 -0.31346 -0.26394 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.33216
|
|
101 6PY 2.17316 -1.90781 1.82536 4.04014 0.00000
|
|
102 6PZ -1.48892 2.75437 -1.43315 -2.31201 0.00000
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.08384
|
|
104 7PY 0.49055 -0.61197 0.46734 2.18635 0.00000
|
|
105 7PZ -0.95207 -0.02384 -0.66381 -1.11370 0.00000
|
|
106 8D 0 0.03242 0.61557 0.05664 0.27666 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.04218
|
|
108 8D-1 0.24431 -0.78562 0.46336 0.71345 0.00000
|
|
109 8D+2 0.58907 -0.00129 0.31363 0.81421 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 -0.02702
|
|
111 9D 0 -0.05693 -0.02446 -0.06399 0.13363 0.00000
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.08340
|
|
113 9D-1 0.51884 -0.37471 0.23571 0.50697 0.00000
|
|
114 9D+2 0.30784 -0.27061 0.06156 0.35249 0.00000
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00865
|
|
116 4 H 1S 1.06279 0.22096 -0.18218 -0.03961 0.00000
|
|
117 2S -2.65734 -5.71173 -5.26468 9.70634 0.00000
|
|
118 3S -2.82288 -1.71748 -2.63090 9.21800 0.00000
|
|
119 4S -0.07980 0.20214 0.09596 0.10034 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 -0.04730
|
|
121 5PY 0.51364 0.10983 -0.55419 0.83622 0.00000
|
|
122 5PZ 0.49738 -0.41516 -0.31346 0.26394 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.33216
|
|
124 6PY -2.17316 -1.90781 -1.82536 4.04014 0.00000
|
|
125 6PZ -1.48892 -2.75437 -1.43315 2.31201 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.08384
|
|
127 7PY -0.49055 -0.61197 -0.46734 2.18635 0.00000
|
|
128 7PZ -0.95207 0.02384 -0.66381 1.11370 0.00000
|
|
129 8D 0 0.03242 -0.61557 0.05664 -0.27666 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.04218
|
|
131 8D-1 -0.24431 -0.78562 -0.46336 0.71345 0.00000
|
|
132 8D+2 0.58907 0.00129 0.31363 -0.81421 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.02702
|
|
134 9D 0 -0.05693 0.02446 -0.06399 -0.13363 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.08340
|
|
136 9D-1 -0.51884 -0.37471 -0.23571 0.50697 0.00000
|
|
137 9D+2 0.30784 0.27061 0.06156 -0.35249 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00865
|
|
126 127 128 129 130
|
|
(B2)--V (A2)--V (A1)--V (B1)--V (A2)--V
|
|
Eigenvalues -- 6.61957 6.91821 6.95150 7.09797 7.19031
|
|
1 1 O 1S 0.00000 0.00000 -0.05663 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.16972 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.04307 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 2.25685 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 1.26759 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.14125 0.00000
|
|
7 6PY 0.11839 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.20536 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.39607 0.00000
|
|
10 7PY -0.39284 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.62382 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -1.07419 0.00000
|
|
13 8PY -0.46746 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.97333 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.20282 0.00000
|
|
16 9PY 0.08417 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.21451 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.12289 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.13729 0.00000
|
|
20 10D-1 0.05008 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.07919 0.00000 0.00000
|
|
22 10D-2 0.00000 0.11563 0.00000 0.00000 1.22191
|
|
23 11D 0 0.00000 0.00000 0.17790 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.23221 0.00000
|
|
25 11D-1 0.30509 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.02601 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.05880 0.00000 0.00000 -0.97845
|
|
28 12D 0 0.00000 0.00000 0.28353 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.69448 0.00000
|
|
30 12D-1 0.17724 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.57411 0.00000 0.00000
|
|
32 12D-2 0.00000 0.72593 0.00000 0.00000 0.18988
|
|
33 13F 0 0.00000 0.00000 -0.05880 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 1.30845 0.00000
|
|
35 13F-1 0.01796 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 1.23129 0.00000 0.00000
|
|
37 13F-2 0.00000 1.27568 0.00000 0.00000 -0.15113
|
|
38 13F+3 0.00000 0.00000 0.00000 0.03220 0.00000
|
|
39 13F-3 1.10396 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.03381 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.69325 0.00000
|
|
42 14F-1 -0.14076 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.84963 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.93440 0.00000 0.00000 0.27320
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.02276 0.00000
|
|
46 14F-3 -0.59699 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 -0.03166 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.33895 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.25903 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.86984 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -0.43551 0.00000 0.00000
|
|
52 6PX 0.00000 0.00000 0.00000 -0.00658 0.00000
|
|
53 6PY -0.12200 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ 0.00000 0.00000 0.11878 0.00000 0.00000
|
|
55 7PX 0.00000 0.00000 0.00000 0.18362 0.00000
|
|
56 7PY 4.70229 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ 0.00000 0.00000 -1.61616 0.00000 0.00000
|
|
58 8PX 0.00000 0.00000 0.00000 0.47739 0.00000
|
|
59 8PY 2.78155 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00000 0.00000 -0.69120 0.00000 0.00000
|
|
61 9PX 0.00000 0.00000 0.00000 0.02766 0.00000
|
|
62 9PY 0.04466 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00000 0.00000 -0.03621 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.18436 0.00000 0.00000
|
|
65 10D+1 0.00000 0.00000 0.00000 -0.43878 0.00000
|
|
66 10D-1 -0.67704 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 -0.07815 0.00000 0.00000
|
|
68 10D-2 0.00000 -0.00030 0.00000 0.00000 0.00742
|
|
69 11D 0 0.00000 0.00000 -0.55078 0.00000 0.00000
|
|
70 11D+1 0.00000 0.00000 0.00000 0.59381 0.00000
|
|
71 11D-1 -1.36083 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 -0.96740 0.00000 0.00000
|
|
73 11D-2 0.00000 -0.48620 0.00000 0.00000 0.09042
|
|
74 12D 0 0.00000 0.00000 -0.57587 0.00000 0.00000
|
|
75 12D+1 0.00000 0.00000 0.00000 0.20664 0.00000
|
|
76 12D-1 -0.35348 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 -0.43395 0.00000 0.00000
|
|
78 12D-2 0.00000 -0.36733 0.00000 0.00000 -0.35364
|
|
79 13F 0 0.00000 0.00000 0.09552 0.00000 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 -0.54266 0.00000
|
|
81 13F-1 0.49927 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.50901 0.00000 0.00000
|
|
83 13F-2 0.00000 0.32217 0.00000 0.00000 0.08939
|
|
84 13F+3 0.00000 0.00000 0.00000 -0.04796 0.00000
|
|
85 13F-3 -0.27466 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00000 0.00000 0.10324 0.00000 0.00000
|
|
87 14F+1 0.00000 0.00000 0.00000 0.29124 0.00000
|
|
88 14F-1 0.44593 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 -0.47833 0.00000 0.00000
|
|
90 14F-2 0.00000 -0.82648 0.00000 0.00000 0.42774
|
|
91 14F+3 0.00000 0.00000 0.00000 0.13271 0.00000
|
|
92 14F-3 0.27020 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.06513 0.00000 -0.27825 0.00000 0.00000
|
|
94 2S -4.04462 0.00000 -0.72618 0.00000 0.00000
|
|
95 3S -3.02141 0.00000 -0.28792 0.00000 0.00000
|
|
96 4S -0.09812 0.00000 0.04169 0.00000 0.00000
|
|
97 5PX 0.00000 0.11964 0.00000 -0.06779 -0.01002
|
|
98 5PY 0.33880 0.00000 0.27034 0.00000 0.00000
|
|
99 5PZ -0.12507 0.00000 -0.17958 0.00000 0.00000
|
|
100 6PX 0.00000 -0.20861 0.00000 0.22978 0.21568
|
|
101 6PY 2.03375 0.00000 0.02895 0.00000 0.00000
|
|
102 6PZ -0.88069 0.00000 -0.24980 0.00000 0.00000
|
|
103 7PX 0.00000 0.21468 0.00000 0.07089 0.29504
|
|
104 7PY 0.74615 0.00000 -0.27176 0.00000 0.00000
|
|
105 7PZ -0.47879 0.00000 -0.25418 0.00000 0.00000
|
|
106 8D 0 0.13825 0.00000 0.02301 0.00000 0.00000
|
|
107 8D+1 0.00000 0.05209 0.00000 -0.08482 -0.02690
|
|
108 8D-1 0.36329 0.00000 0.03100 0.00000 0.00000
|
|
109 8D+2 0.40122 0.00000 0.00287 0.00000 0.00000
|
|
110 8D-2 0.00000 -0.09070 0.00000 -0.02257 -0.04179
|
|
111 9D 0 0.08946 0.00000 0.00809 0.00000 0.00000
|
|
112 9D+1 0.00000 0.16033 0.00000 0.15104 -0.05369
|
|
113 9D-1 0.28745 0.00000 -0.05560 0.00000 0.00000
|
|
114 9D+2 0.08978 0.00000 -0.09434 0.00000 0.00000
|
|
115 9D-2 0.00000 0.08383 0.00000 -0.07292 -0.07606
|
|
116 4 H 1S -0.06513 0.00000 -0.27825 0.00000 0.00000
|
|
117 2S 4.04462 0.00000 -0.72618 0.00000 0.00000
|
|
118 3S 3.02141 0.00000 -0.28792 0.00000 0.00000
|
|
119 4S 0.09812 0.00000 0.04169 0.00000 0.00000
|
|
120 5PX 0.00000 -0.11964 0.00000 -0.06779 0.01002
|
|
121 5PY 0.33880 0.00000 -0.27034 0.00000 0.00000
|
|
122 5PZ 0.12507 0.00000 -0.17958 0.00000 0.00000
|
|
123 6PX 0.00000 0.20861 0.00000 0.22978 -0.21568
|
|
124 6PY 2.03375 0.00000 -0.02895 0.00000 0.00000
|
|
125 6PZ 0.88069 0.00000 -0.24980 0.00000 0.00000
|
|
126 7PX 0.00000 -0.21468 0.00000 0.07089 -0.29504
|
|
127 7PY 0.74615 0.00000 0.27176 0.00000 0.00000
|
|
128 7PZ 0.47879 0.00000 -0.25418 0.00000 0.00000
|
|
129 8D 0 -0.13825 0.00000 0.02301 0.00000 0.00000
|
|
130 8D+1 0.00000 -0.05209 0.00000 -0.08482 0.02690
|
|
131 8D-1 0.36329 0.00000 -0.03100 0.00000 0.00000
|
|
132 8D+2 -0.40122 0.00000 0.00287 0.00000 0.00000
|
|
133 8D-2 0.00000 -0.09070 0.00000 0.02257 -0.04179
|
|
134 9D 0 -0.08946 0.00000 0.00809 0.00000 0.00000
|
|
135 9D+1 0.00000 -0.16033 0.00000 0.15104 0.05369
|
|
136 9D-1 0.28745 0.00000 0.05560 0.00000 0.00000
|
|
137 9D+2 -0.08978 0.00000 -0.09434 0.00000 0.00000
|
|
138 9D-2 0.00000 0.08383 0.00000 0.07292 -0.07606
|
|
131 132 133 134 135
|
|
(A1)--V (A1)--V (B1)--V (B2)--V (A1)--V
|
|
Eigenvalues -- 7.20617 7.41724 7.52514 7.69258 7.73051
|
|
1 1 O 1S -0.13533 -0.11757 0.00000 0.00000 0.16307
|
|
2 2S -0.25409 -0.40310 0.00000 0.00000 0.02427
|
|
3 3S 0.21921 -0.00664 0.00000 0.00000 -0.61583
|
|
4 4S 2.89520 2.99165 0.00000 0.00000 2.76717
|
|
5 5S 1.49424 1.80164 0.00000 0.00000 1.06441
|
|
6 6PX 0.00000 0.00000 -0.24108 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.46874 0.00000
|
|
8 6PZ 0.22047 0.45097 0.00000 0.00000 0.39565
|
|
9 7PX 0.00000 0.00000 0.67161 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 -1.57561 0.00000
|
|
11 7PZ -0.97573 -1.57017 0.00000 0.00000 -0.64880
|
|
12 8PX 0.00000 0.00000 2.01555 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -1.78368 0.00000
|
|
14 8PZ -1.53699 -0.72903 0.00000 0.00000 -2.65408
|
|
15 9PX 0.00000 0.00000 0.02122 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.02351 0.00000
|
|
17 9PZ -0.31866 -0.10670 0.00000 0.00000 -0.13411
|
|
18 10D 0 0.13424 0.15206 0.00000 0.00000 -1.24176
|
|
19 10D+1 0.00000 0.00000 1.27725 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.49827 0.00000
|
|
21 10D+2 -1.06032 0.60883 0.00000 0.00000 -0.07890
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.45903 0.79110 0.00000 0.00000 1.59251
|
|
24 11D+1 0.00000 0.00000 -1.70992 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 1.82675 0.00000
|
|
26 11D+2 0.87559 -0.60471 0.00000 0.00000 0.06008
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.25321 -0.37766 0.00000 0.00000 0.54670
|
|
29 12D+1 0.00000 0.00000 -0.59435 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.13602 0.00000
|
|
31 12D+2 -0.32293 -0.07630 0.00000 0.00000 -0.05928
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.60405 -1.15902 0.00000 0.00000 -0.15093
|
|
34 13F+1 0.00000 0.00000 0.12094 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -1.21337 0.00000
|
|
36 13F+2 -0.11482 -0.11955 0.00000 0.00000 0.07603
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.03782 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.02265 0.00000
|
|
40 14F 0 0.20413 0.61406 0.00000 0.00000 -0.44521
|
|
41 14F+1 0.00000 0.00000 0.55249 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.08555 0.00000
|
|
43 14F+2 -0.07900 0.29023 0.00000 0.00000 -0.01308
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.04548 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.07195 0.00000
|
|
47 2 C 1S 0.06803 0.15390 0.00000 0.00000 0.00978
|
|
48 2S -0.03714 -0.17658 0.00000 0.00000 -0.65352
|
|
49 3S -0.02944 -0.33891 0.00000 0.00000 -0.96847
|
|
50 4S -0.56904 3.57237 0.00000 0.00000 -1.39835
|
|
51 5S -0.96216 -0.14304 0.00000 0.00000 -0.52498
|
|
52 6PX 0.00000 0.00000 0.08930 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 -0.16268 0.00000
|
|
54 6PZ -0.12622 -0.17350 0.00000 0.00000 -0.39095
|
|
55 7PX 0.00000 0.00000 -1.39691 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 1.77618 0.00000
|
|
57 7PZ -1.88643 -2.65047 0.00000 0.00000 -2.29385
|
|
58 8PX 0.00000 0.00000 -0.59564 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 1.47747 0.00000
|
|
60 8PZ -0.56595 -3.02556 0.00000 0.00000 -0.80350
|
|
61 9PX 0.00000 0.00000 0.07335 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 -0.13231 0.00000
|
|
63 9PZ 0.07910 -0.21745 0.00000 0.00000 -0.11743
|
|
64 10D 0 -0.46795 -0.84112 0.00000 0.00000 -0.22287
|
|
65 10D+1 0.00000 0.00000 -0.27184 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.43111 0.00000
|
|
67 10D+2 -0.07004 -0.01728 0.00000 0.00000 -0.13717
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 -0.94352 0.18047 0.00000 0.00000 -0.10493
|
|
70 11D+1 0.00000 0.00000 -1.64214 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.75791 0.00000
|
|
72 11D+2 -0.68368 -0.24928 0.00000 0.00000 -0.48214
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.18115 -0.68662 0.00000 0.00000 0.73490
|
|
75 12D+1 0.00000 0.00000 -0.30857 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.59511 0.00000
|
|
77 12D+2 0.25645 -0.43062 0.00000 0.00000 0.41389
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.25848 -0.32247 0.00000 0.00000 0.41934
|
|
80 13F+1 0.00000 0.00000 -0.33791 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 1.69309 0.00000
|
|
82 13F+2 -0.15029 0.15256 0.00000 0.00000 0.25742
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00136 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.22783 0.00000
|
|
86 14F 0 0.29677 0.84288 0.00000 0.00000 -0.16963
|
|
87 14F+1 0.00000 0.00000 -0.49606 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 1.19828 0.00000
|
|
89 14F+2 -0.04097 0.82462 0.00000 0.00000 -0.01640
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 -0.14718 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.19171 0.00000
|
|
93 3 H 1S 0.11434 -0.09171 0.00000 -0.02176 -0.13708
|
|
94 2S -1.05465 -2.00594 0.00000 -0.65016 -0.96470
|
|
95 3S -0.37316 -2.24436 0.00000 -1.06455 0.27856
|
|
96 4S 0.09193 -0.04570 0.00000 0.07533 0.02307
|
|
97 5PX 0.00000 0.00000 0.04312 0.00000 0.00000
|
|
98 5PY -0.03101 0.04660 0.00000 0.20435 0.14730
|
|
99 5PZ 0.09021 -0.07681 0.00000 0.29333 -0.09360
|
|
100 6PX 0.00000 0.00000 -0.24928 0.00000 0.00000
|
|
101 6PY 0.32319 0.58243 0.00000 0.81864 0.47635
|
|
102 6PZ -0.76514 0.11330 0.00000 0.47650 -0.27085
|
|
103 7PX 0.00000 0.00000 -0.10686 0.00000 0.00000
|
|
104 7PY 0.26274 0.38341 0.00000 0.34701 0.34367
|
|
105 7PZ -0.38787 -0.41513 0.00000 -0.50905 0.41028
|
|
106 8D 0 -0.09603 0.07313 0.00000 0.36661 0.04622
|
|
107 8D+1 0.00000 0.00000 -0.00340 0.00000 0.00000
|
|
108 8D-1 0.09783 0.01248 0.00000 -0.22292 0.09920
|
|
109 8D+2 0.00368 0.04892 0.00000 0.26827 0.02179
|
|
110 8D-2 0.00000 0.00000 -0.01011 0.00000 0.00000
|
|
111 9D 0 -0.08069 0.26068 0.00000 -0.00473 -0.08928
|
|
112 9D+1 0.00000 0.00000 -0.08373 0.00000 0.00000
|
|
113 9D-1 0.27208 0.11933 0.00000 0.06534 -0.03197
|
|
114 9D+2 -0.01636 0.00209 0.00000 0.11146 0.11545
|
|
115 9D-2 0.00000 0.00000 0.08493 0.00000 0.00000
|
|
116 4 H 1S 0.11434 -0.09171 0.00000 0.02176 -0.13708
|
|
117 2S -1.05465 -2.00594 0.00000 0.65016 -0.96470
|
|
118 3S -0.37316 -2.24436 0.00000 1.06455 0.27856
|
|
119 4S 0.09193 -0.04570 0.00000 -0.07533 0.02307
|
|
120 5PX 0.00000 0.00000 0.04312 0.00000 0.00000
|
|
121 5PY 0.03101 -0.04660 0.00000 0.20435 -0.14730
|
|
122 5PZ 0.09021 -0.07681 0.00000 -0.29333 -0.09360
|
|
123 6PX 0.00000 0.00000 -0.24928 0.00000 0.00000
|
|
124 6PY -0.32319 -0.58243 0.00000 0.81864 -0.47635
|
|
125 6PZ -0.76514 0.11330 0.00000 -0.47650 -0.27085
|
|
126 7PX 0.00000 0.00000 -0.10686 0.00000 0.00000
|
|
127 7PY -0.26274 -0.38341 0.00000 0.34701 -0.34367
|
|
128 7PZ -0.38787 -0.41513 0.00000 0.50905 0.41028
|
|
129 8D 0 -0.09603 0.07313 0.00000 -0.36661 0.04622
|
|
130 8D+1 0.00000 0.00000 -0.00340 0.00000 0.00000
|
|
131 8D-1 -0.09783 -0.01248 0.00000 -0.22292 -0.09920
|
|
132 8D+2 0.00368 0.04892 0.00000 -0.26827 0.02179
|
|
133 8D-2 0.00000 0.00000 0.01011 0.00000 0.00000
|
|
134 9D 0 -0.08069 0.26068 0.00000 0.00473 -0.08928
|
|
135 9D+1 0.00000 0.00000 -0.08373 0.00000 0.00000
|
|
136 9D-1 -0.27208 -0.11933 0.00000 0.06534 0.03197
|
|
137 9D+2 -0.01636 0.00209 0.00000 -0.11146 0.11545
|
|
138 9D-2 0.00000 0.00000 -0.08493 0.00000 0.00000
|
|
136 137 138
|
|
(B2)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 7.76586 15.07552 16.25038
|
|
1 1 O 1S 0.00000 -1.77798 0.43512
|
|
2 2S 0.00000 -6.92439 1.87104
|
|
3 3S 0.00000 2.49285 -0.26897
|
|
4 4S 0.00000 -2.13032 -5.52797
|
|
5 5S 0.00000 -0.12155 -1.86432
|
|
6 6PX 0.00000 0.00000 0.00000
|
|
7 6PY 0.06816 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.39503 -0.22416
|
|
9 7PX 0.00000 0.00000 0.00000
|
|
10 7PY -0.08221 0.00000 0.00000
|
|
11 7PZ 0.00000 3.20556 0.91974
|
|
12 8PX 0.00000 0.00000 0.00000
|
|
13 8PY -3.22455 0.00000 0.00000
|
|
14 8PZ 0.00000 -1.32061 5.74599
|
|
15 9PX 0.00000 0.00000 0.00000
|
|
16 9PY -0.32886 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.20444 0.50078
|
|
18 10D 0 0.00000 -0.33530 0.12062
|
|
19 10D+1 0.00000 0.00000 0.00000
|
|
20 10D-1 -1.20415 0.00000 0.00000
|
|
21 10D+2 0.00000 0.07945 -0.03170
|
|
22 10D-2 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.41486 -1.28038
|
|
24 11D+1 0.00000 0.00000 0.00000
|
|
25 11D-1 1.30906 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.25135 0.07590
|
|
27 11D-2 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 1.24736 -1.89706
|
|
29 12D+1 0.00000 0.00000 0.00000
|
|
30 12D-1 1.24100 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.33184 0.36101
|
|
32 12D-2 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.30905 0.13564
|
|
34 13F+1 0.00000 0.00000 0.00000
|
|
35 13F-1 0.50433 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.03828 0.07982
|
|
37 13F-2 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000
|
|
39 13F-3 0.03787 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.45767 0.58724
|
|
41 14F+1 0.00000 0.00000 0.00000
|
|
42 14F-1 -0.82364 0.00000 0.00000
|
|
43 14F+2 0.00000 0.29446 -0.16293
|
|
44 14F-2 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.00585 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.47726 2.62951
|
|
48 2S 0.00000 2.08391 14.09058
|
|
49 3S 0.00000 -1.97068 -1.46553
|
|
50 4S 0.00000 8.88811 15.53187
|
|
51 5S 0.00000 0.49521 2.66310
|
|
52 6PX 0.00000 0.00000 0.00000
|
|
53 6PY -0.03449 0.00000 0.00000
|
|
54 6PZ 0.00000 -0.30498 0.30791
|
|
55 7PX 0.00000 0.00000 0.00000
|
|
56 7PY 1.84516 0.00000 0.00000
|
|
57 7PZ 0.00000 1.98580 -0.79136
|
|
58 8PX 0.00000 0.00000 0.00000
|
|
59 8PY 4.24482 0.00000 0.00000
|
|
60 8PZ 0.00000 0.48982 -1.90565
|
|
61 9PX 0.00000 0.00000 0.00000
|
|
62 9PY 0.31060 0.00000 0.00000
|
|
63 9PZ 0.00000 0.04840 -0.01229
|
|
64 10D 0 0.00000 0.53753 0.55392
|
|
65 10D+1 0.00000 0.00000 0.00000
|
|
66 10D-1 -0.08221 0.00000 0.00000
|
|
67 10D+2 0.00000 -0.09412 -0.67931
|
|
68 10D-2 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 3.88056 -0.52549
|
|
70 11D+1 0.00000 0.00000 0.00000
|
|
71 11D-1 2.33953 0.00000 0.00000
|
|
72 11D+2 0.00000 -0.37127 -2.14795
|
|
73 11D-2 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.30220 -1.59498
|
|
75 12D+1 0.00000 0.00000 0.00000
|
|
76 12D-1 0.59840 0.00000 0.00000
|
|
77 12D+2 0.00000 -0.21779 -1.07333
|
|
78 12D-2 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 1.04625 0.55323
|
|
80 13F+1 0.00000 0.00000 0.00000
|
|
81 13F-1 -0.45209 0.00000 0.00000
|
|
82 13F+2 0.00000 0.28188 0.55446
|
|
83 13F-2 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000
|
|
85 13F-3 -0.16537 0.00000 0.00000
|
|
86 14F 0 0.00000 1.64098 -0.81259
|
|
87 14F+1 0.00000 0.00000 0.00000
|
|
88 14F-1 0.35215 0.00000 0.00000
|
|
89 14F+2 0.00000 0.98185 -0.25242
|
|
90 14F-2 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000
|
|
92 14F-3 -0.14382 0.00000 0.00000
|
|
93 3 H 1S 0.12305 -0.23743 0.26995
|
|
94 2S 0.11098 -2.48465 -5.89139
|
|
95 3S -3.20818 -1.87476 -6.02732
|
|
96 4S -0.25121 -0.04948 -0.34053
|
|
97 5PX 0.00000 0.00000 0.00000
|
|
98 5PY -0.01384 0.16672 0.26977
|
|
99 5PZ -0.15605 -0.14967 -0.18741
|
|
100 6PX 0.00000 0.00000 0.00000
|
|
101 6PY -0.23966 0.70997 2.97112
|
|
102 6PZ -0.46536 0.28137 -2.12758
|
|
103 7PX 0.00000 0.00000 0.00000
|
|
104 7PY 0.64134 0.46866 0.92638
|
|
105 7PZ -0.84989 -0.30016 -1.83220
|
|
106 8D 0 -0.30732 0.12604 0.01021
|
|
107 8D+1 0.00000 0.00000 0.00000
|
|
108 8D-1 0.18832 0.11045 0.56464
|
|
109 8D+2 -0.04090 0.03571 0.43614
|
|
110 8D-2 0.00000 0.00000 0.00000
|
|
111 9D 0 -0.13682 0.31982 -0.17460
|
|
112 9D+1 0.00000 0.00000 0.00000
|
|
113 9D-1 0.03586 0.01540 0.49790
|
|
114 9D+2 0.00871 0.01554 0.44938
|
|
115 9D-2 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.12305 -0.23743 0.26995
|
|
117 2S -0.11098 -2.48465 -5.89139
|
|
118 3S 3.20818 -1.87476 -6.02732
|
|
119 4S 0.25121 -0.04948 -0.34053
|
|
120 5PX 0.00000 0.00000 0.00000
|
|
121 5PY -0.01384 -0.16672 -0.26977
|
|
122 5PZ 0.15605 -0.14967 -0.18741
|
|
123 6PX 0.00000 0.00000 0.00000
|
|
124 6PY -0.23966 -0.70997 -2.97112
|
|
125 6PZ 0.46536 0.28137 -2.12758
|
|
126 7PX 0.00000 0.00000 0.00000
|
|
127 7PY 0.64134 -0.46866 -0.92638
|
|
128 7PZ 0.84989 -0.30016 -1.83220
|
|
129 8D 0 0.30732 0.12604 0.01021
|
|
130 8D+1 0.00000 0.00000 0.00000
|
|
131 8D-1 0.18832 -0.11045 -0.56464
|
|
132 8D+2 0.04090 0.03571 0.43614
|
|
133 8D-2 0.00000 0.00000 0.00000
|
|
134 9D 0 0.13682 0.31982 -0.17460
|
|
135 9D+1 0.00000 0.00000 0.00000
|
|
136 9D-1 0.03586 -0.01540 -0.49790
|
|
137 9D+2 -0.00871 0.01554 0.44938
|
|
138 9D-2 0.00000 0.00000 0.00000
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00001
|
|
2 2S -0.12294 0.27859
|
|
3 3S 0.01134 0.07645 0.02317
|
|
4 4S -0.07842 0.19968 0.05623 0.16544
|
|
5 5S -0.01022 0.02609 0.00756 0.02642 0.00589
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01275 0.03236 0.01088 0.06716 0.02027
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00923 0.03489 0.01224 0.07919 0.02454
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.01285 0.03603 0.01120 0.05243 0.01452
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00036 0.00101 0.00030 0.00104 0.00021
|
|
18 10D 0 -0.00028 0.00089 0.00016 -0.00149 -0.00072
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00002 -0.00025 -0.00008 -0.00023 -0.00004
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00263 0.00401 0.00084 -0.00206 -0.00155
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.00044 -0.00014 -0.00060 -0.00014
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00164 -0.00431 -0.00122 -0.00371 -0.00078
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00009 -0.00026 -0.00008 -0.00044 -0.00011
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00046 -0.00093 -0.00021 0.00020 0.00024
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00007 0.00013 0.00004 0.00025 0.00008
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00046 -0.00055 -0.00010 0.00050 0.00035
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00015 -0.00026 -0.00006 0.00000 0.00004
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00560 -0.01100 -0.00208 0.00960 0.00114
|
|
48 2S -0.00924 0.01798 0.00289 -0.03362 -0.00515
|
|
49 3S -0.00169 0.00279 0.00029 -0.00870 -0.00142
|
|
50 4S -0.00335 0.00727 0.00126 -0.01248 0.00347
|
|
51 5S 0.00012 -0.00017 -0.00012 -0.00197 -0.00034
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.01381 0.03154 0.00754 -0.00263 -0.01060
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00623 0.01971 0.00445 -0.01001 -0.01240
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00427 -0.01037 -0.00303 -0.01110 -0.00522
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00046 -0.00096 -0.00026 -0.00070 -0.00014
|
|
64 10D 0 -0.00224 0.00614 0.00157 0.00118 -0.00073
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 -0.00011 0.00047 0.00014 0.00056 -0.00022
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00025 0.00247 0.00065 -0.00035 -0.00070
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00136 -0.00196 -0.00043 0.00055 -0.00027
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00327 -0.01064 -0.00299 -0.00768 -0.00109
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00142 -0.00479 -0.00136 -0.00373 -0.00078
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00078 0.00173 0.00040 -0.00044 -0.00039
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 -0.00053 0.00095 0.00022 -0.00008 -0.00007
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00072 -0.00003 0.00007 0.00091 0.00059
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 -0.00004 0.00043 0.00013 0.00033 0.00035
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00224 -0.00582 -0.00163 -0.00488 0.00253
|
|
94 2S 0.00780 -0.01755 -0.00461 -0.00838 0.00340
|
|
95 3S 0.00700 -0.01801 -0.00479 -0.00819 -0.00097
|
|
96 4S 0.00020 -0.00047 -0.00012 -0.00004 0.00001
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY -0.00043 0.00094 0.00025 0.00047 -0.00030
|
|
99 5PZ 0.00017 -0.00034 -0.00010 -0.00038 0.00005
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY -0.00236 0.00469 0.00119 0.00138 -0.00045
|
|
102 6PZ 0.00183 -0.00363 -0.00094 -0.00166 -0.00010
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY -0.00044 0.00000 -0.00008 -0.00131 0.00000
|
|
105 7PZ 0.00291 -0.00855 -0.00236 -0.00548 -0.00089
|
|
106 8D 0 -0.00011 0.00017 0.00004 -0.00009 -0.00009
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 -0.00026 0.00054 0.00014 0.00024 -0.00005
|
|
109 8D+2 -0.00023 0.00049 0.00013 0.00018 -0.00007
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00033 -0.00049 -0.00010 0.00026 0.00019
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 -0.00057 0.00149 0.00040 0.00081 0.00012
|
|
114 9D+2 -0.00032 0.00042 0.00009 -0.00020 -0.00014
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00224 -0.00582 -0.00163 -0.00488 0.00253
|
|
117 2S 0.00780 -0.01755 -0.00461 -0.00838 0.00340
|
|
118 3S 0.00700 -0.01801 -0.00479 -0.00819 -0.00097
|
|
119 4S 0.00020 -0.00047 -0.00012 -0.00004 0.00001
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00043 -0.00094 -0.00025 -0.00047 0.00030
|
|
122 5PZ 0.00017 -0.00034 -0.00010 -0.00038 0.00005
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00236 -0.00469 -0.00119 -0.00138 0.00045
|
|
125 6PZ 0.00183 -0.00363 -0.00094 -0.00166 -0.00010
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00044 0.00000 0.00008 0.00131 0.00000
|
|
128 7PZ 0.00291 -0.00855 -0.00236 -0.00548 -0.00089
|
|
129 8D 0 -0.00011 0.00017 0.00004 -0.00009 -0.00009
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00026 -0.00054 -0.00014 -0.00024 0.00005
|
|
132 8D+2 -0.00023 0.00049 0.00013 0.00018 -0.00007
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00033 -0.00049 -0.00010 0.00026 0.00019
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00057 -0.00149 -0.00040 -0.00081 -0.00012
|
|
137 9D+2 -0.00032 0.00042 0.00009 -0.00020 -0.00014
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.07522
|
|
7 6PY 0.00000 0.12971
|
|
8 6PZ 0.00000 0.00000 0.09582
|
|
9 7PX 0.09751 0.00000 0.00000 0.12641
|
|
10 7PY 0.00000 0.16352 0.00000 0.00000 0.20615
|
|
11 7PZ 0.00000 0.00000 0.11755 0.00000 0.00000
|
|
12 8PX 0.06900 0.00000 0.00000 0.08945 0.00000
|
|
13 8PY 0.00000 0.12454 0.00000 0.00000 0.15700
|
|
14 8PZ 0.00000 0.00000 0.06172 0.00000 0.00000
|
|
15 9PX 0.00681 0.00000 0.00000 0.00883 0.00000
|
|
16 9PY 0.00000 0.01699 0.00000 0.00000 0.02142
|
|
17 9PZ 0.00000 0.00000 0.00077 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00428 0.00000 0.00000
|
|
19 10D+1 -0.00290 0.00000 0.00000 -0.00376 0.00000
|
|
20 10D-1 0.00000 -0.00253 0.00000 0.00000 -0.00319
|
|
21 10D+2 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00984 0.00000 0.00000
|
|
24 11D+1 -0.00851 0.00000 0.00000 -0.01103 0.00000
|
|
25 11D-1 0.00000 -0.00651 0.00000 0.00000 -0.00821
|
|
26 11D+2 0.00000 0.00000 -0.00061 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00215 0.00000 0.00000
|
|
29 12D+1 -0.00379 0.00000 0.00000 -0.00492 0.00000
|
|
30 12D-1 0.00000 -0.00444 0.00000 0.00000 -0.00560
|
|
31 12D+2 0.00000 0.00000 -0.00054 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
34 13F+1 0.00153 0.00000 0.00000 0.00198 0.00000
|
|
35 13F-1 0.00000 0.00150 0.00000 0.00000 0.00189
|
|
36 13F+2 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00034 0.00000 0.00000 0.00045 0.00000
|
|
39 13F-3 0.00000 0.00057 0.00000 0.00000 0.00072
|
|
40 14F 0 0.00000 0.00000 0.00193 0.00000 0.00000
|
|
41 14F+1 0.00110 0.00000 0.00000 0.00143 0.00000
|
|
42 14F-1 0.00000 0.00131 0.00000 0.00000 0.00165
|
|
43 14F+2 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00027 0.00000 0.00000 0.00035 0.00000
|
|
46 14F-3 0.00000 0.00030 0.00000 0.00000 0.00038
|
|
47 2 C 1S 0.00000 0.00000 0.02611 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.06594 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.01547 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.01111 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -0.00284 0.00000 0.00000
|
|
52 6PX 0.04843 0.00000 0.00000 0.06278 0.00000
|
|
53 6PY 0.00000 0.01053 0.00000 0.00000 0.01332
|
|
54 6PZ 0.00000 0.00000 -0.05863 0.00000 0.00000
|
|
55 7PX 0.06392 0.00000 0.00000 0.08287 0.00000
|
|
56 7PY 0.00000 0.01118 0.00000 0.00000 0.01414
|
|
57 7PZ 0.00000 0.00000 -0.06064 0.00000 0.00000
|
|
58 8PX 0.03263 0.00000 0.00000 0.04230 0.00000
|
|
59 8PY 0.00000 -0.04632 0.00000 0.00000 -0.05836
|
|
60 8PZ 0.00000 0.00000 -0.01614 0.00000 0.00000
|
|
61 9PX 0.00036 0.00000 0.00000 0.00047 0.00000
|
|
62 9PY 0.00000 -0.00877 0.00000 0.00000 -0.01105
|
|
63 9PZ 0.00000 0.00000 -0.00025 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.00615 0.00000 0.00000
|
|
65 10D+1 0.00599 0.00000 0.00000 0.00776 0.00000
|
|
66 10D-1 0.00000 0.01018 0.00000 0.00000 0.01283
|
|
67 10D+2 0.00000 0.00000 -0.00038 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.00444 0.00000 0.00000
|
|
70 11D+1 0.00987 0.00000 0.00000 0.01279 0.00000
|
|
71 11D-1 0.00000 0.01623 0.00000 0.00000 0.02044
|
|
72 11D+2 0.00000 0.00000 0.00165 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.00151 0.00000 0.00000
|
|
75 12D+1 -0.00058 0.00000 0.00000 -0.00075 0.00000
|
|
76 12D-1 0.00000 0.00913 0.00000 0.00000 0.01149
|
|
77 12D+2 0.00000 0.00000 -0.00171 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00302 0.00000 0.00000
|
|
80 13F+1 0.00218 0.00000 0.00000 0.00282 0.00000
|
|
81 13F-1 0.00000 0.00365 0.00000 0.00000 0.00460
|
|
82 13F+2 0.00000 0.00000 -0.00112 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00003 0.00000 0.00000 0.00003 0.00000
|
|
85 13F-3 0.00000 0.00041 0.00000 0.00000 0.00052
|
|
86 14F 0 0.00000 0.00000 0.00252 0.00000 0.00000
|
|
87 14F+1 0.00170 0.00000 0.00000 0.00220 0.00000
|
|
88 14F-1 0.00000 0.00415 0.00000 0.00000 0.00523
|
|
89 14F+2 0.00000 0.00000 0.00087 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00086 0.00000 0.00000 0.00111 0.00000
|
|
92 14F-3 0.00000 0.00162 0.00000 0.00000 0.00204
|
|
93 3 H 1S 0.00000 -0.01207 0.00650 0.00000 -0.01519
|
|
94 2S 0.00000 -0.02287 0.01552 0.00000 -0.02881
|
|
95 3S 0.00000 0.01755 0.00487 0.00000 0.02211
|
|
96 4S 0.00000 0.00435 0.00040 0.00000 0.00548
|
|
97 5PX 0.00083 0.00000 0.00000 0.00107 0.00000
|
|
98 5PY 0.00000 0.00030 -0.00111 0.00000 0.00037
|
|
99 5PZ 0.00000 0.00040 0.00003 0.00000 0.00051
|
|
100 6PX 0.00290 0.00000 0.00000 0.00375 0.00000
|
|
101 6PY 0.00000 0.00251 -0.00389 0.00000 0.00317
|
|
102 6PZ 0.00000 0.00199 0.00121 0.00000 0.00251
|
|
103 7PX -0.00092 0.00000 0.00000 -0.00119 0.00000
|
|
104 7PY 0.00000 -0.00788 -0.00142 0.00000 -0.00993
|
|
105 7PZ 0.00000 0.00688 -0.00053 0.00000 0.00867
|
|
106 8D 0 0.00000 0.00065 -0.00050 0.00000 0.00082
|
|
107 8D+1 0.00033 0.00000 0.00000 0.00043 0.00000
|
|
108 8D-1 0.00000 -0.00046 -0.00036 0.00000 -0.00058
|
|
109 8D+2 0.00000 0.00020 -0.00044 0.00000 0.00025
|
|
110 8D-2 -0.00032 0.00000 0.00000 -0.00041 0.00000
|
|
111 9D 0 0.00000 -0.00025 0.00122 0.00000 -0.00031
|
|
112 9D+1 0.00056 0.00000 0.00000 0.00073 0.00000
|
|
113 9D-1 0.00000 0.00102 -0.00015 0.00000 0.00129
|
|
114 9D+2 0.00000 0.00058 -0.00095 0.00000 0.00073
|
|
115 9D-2 0.00018 0.00000 0.00000 0.00023 0.00000
|
|
116 4 H 1S 0.00000 0.01207 0.00650 0.00000 0.01519
|
|
117 2S 0.00000 0.02287 0.01552 0.00000 0.02881
|
|
118 3S 0.00000 -0.01755 0.00487 0.00000 -0.02211
|
|
119 4S 0.00000 -0.00435 0.00040 0.00000 -0.00548
|
|
120 5PX 0.00083 0.00000 0.00000 0.00107 0.00000
|
|
121 5PY 0.00000 0.00030 0.00111 0.00000 0.00037
|
|
122 5PZ 0.00000 -0.00040 0.00003 0.00000 -0.00051
|
|
123 6PX 0.00290 0.00000 0.00000 0.00375 0.00000
|
|
124 6PY 0.00000 0.00251 0.00389 0.00000 0.00317
|
|
125 6PZ 0.00000 -0.00199 0.00121 0.00000 -0.00251
|
|
126 7PX -0.00092 0.00000 0.00000 -0.00119 0.00000
|
|
127 7PY 0.00000 -0.00788 0.00142 0.00000 -0.00993
|
|
128 7PZ 0.00000 -0.00688 -0.00053 0.00000 -0.00867
|
|
129 8D 0 0.00000 -0.00065 -0.00050 0.00000 -0.00082
|
|
130 8D+1 0.00033 0.00000 0.00000 0.00043 0.00000
|
|
131 8D-1 0.00000 -0.00046 0.00036 0.00000 -0.00058
|
|
132 8D+2 0.00000 -0.00020 -0.00044 0.00000 -0.00025
|
|
133 8D-2 0.00032 0.00000 0.00000 0.00041 0.00000
|
|
134 9D 0 0.00000 0.00025 0.00122 0.00000 0.00031
|
|
135 9D+1 0.00056 0.00000 0.00000 0.00073 0.00000
|
|
136 9D-1 0.00000 0.00102 0.00015 0.00000 0.00129
|
|
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125 6PZ -0.00001 0.00000 0.00000 0.00007 0.00013
|
|
126 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
127 7PY -0.00050 -0.00033 0.00000 0.00019 0.00018
|
|
128 7PZ -0.00020 -0.00011 0.00000 0.00009 0.00027
|
|
129 8D 0 -0.00001 0.00000 0.00000 -0.00005 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
131 8D-1 0.00005 0.00003 0.00000 0.00000 0.00002
|
|
132 8D+2 -0.00004 -0.00002 0.00000 -0.00004 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
134 9D 0 0.00004 0.00002 0.00000 0.00005 0.00003
|
|
135 9D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
136 9D-1 -0.00004 -0.00003 0.00000 0.00007 0.00002
|
|
137 9D+2 0.00002 0.00003 0.00000 -0.00009 -0.00001
|
|
138 9D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 7PX 0.00001
|
|
127 7PY 0.00000 0.00197
|
|
128 7PZ 0.00000 0.00098 0.00088
|
|
129 8D 0 0.00000 0.00002 0.00003 0.00001
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00006 0.00002 0.00001 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 -0.00009 -0.00002 -0.00001 0.00000
|
|
135 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00007 0.00005 -0.00001 0.00000
|
|
137 9D+2 0.00000 -0.00009 -0.00003 0.00001 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 8D-1 0.00001
|
|
132 8D+2 -0.00001 0.00001
|
|
133 8D-2 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00001 -0.00001 0.00000 0.00003
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138
|
|
136 9D-1 0.00003
|
|
137 9D+2 -0.00002 0.00002
|
|
138 9D-2 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 O 1S 1.00001
|
|
2 2S -0.12294 0.27859
|
|
3 3S 0.01134 0.07645 0.02317
|
|
4 4S -0.07842 0.19968 0.05623 0.16544
|
|
5 5S -0.01022 0.02609 0.00756 0.02642 0.00589
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.01275 0.03236 0.01088 0.06716 0.02027
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00923 0.03489 0.01224 0.07919 0.02454
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.01285 0.03603 0.01120 0.05243 0.01452
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.00036 0.00101 0.00030 0.00104 0.00021
|
|
18 10D 0 -0.00028 0.00089 0.00016 -0.00149 -0.00072
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.00002 -0.00025 -0.00008 -0.00023 -0.00004
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.00263 0.00401 0.00084 -0.00206 -0.00155
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.00044 -0.00014 -0.00060 -0.00014
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00164 -0.00431 -0.00122 -0.00371 -0.00078
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00009 -0.00026 -0.00008 -0.00044 -0.00011
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00046 -0.00093 -0.00021 0.00020 0.00024
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00007 0.00013 0.00004 0.00025 0.00008
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00046 -0.00055 -0.00010 0.00050 0.00035
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00015 -0.00026 -0.00006 0.00000 0.00004
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00560 -0.01100 -0.00208 0.00960 0.00114
|
|
48 2S -0.00924 0.01798 0.00289 -0.03362 -0.00515
|
|
49 3S -0.00169 0.00279 0.00029 -0.00870 -0.00142
|
|
50 4S -0.00335 0.00727 0.00126 -0.01248 0.00347
|
|
51 5S 0.00012 -0.00017 -0.00012 -0.00197 -0.00034
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.01381 0.03154 0.00754 -0.00263 -0.01060
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00623 0.01971 0.00445 -0.01001 -0.01240
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00427 -0.01037 -0.00303 -0.01110 -0.00522
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00046 -0.00096 -0.00026 -0.00070 -0.00014
|
|
64 10D 0 -0.00224 0.00614 0.00157 0.00118 -0.00073
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 -0.00011 0.00047 0.00014 0.00056 -0.00022
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00025 0.00247 0.00065 -0.00035 -0.00070
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00136 -0.00196 -0.00043 0.00055 -0.00027
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00327 -0.01064 -0.00299 -0.00768 -0.00109
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00142 -0.00479 -0.00136 -0.00373 -0.00078
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00078 0.00173 0.00040 -0.00044 -0.00039
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 -0.00053 0.00095 0.00022 -0.00008 -0.00007
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00072 -0.00003 0.00007 0.00091 0.00059
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 -0.00004 0.00043 0.00013 0.00033 0.00035
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00224 -0.00582 -0.00163 -0.00488 0.00253
|
|
94 2S 0.00780 -0.01755 -0.00461 -0.00838 0.00340
|
|
95 3S 0.00700 -0.01801 -0.00479 -0.00819 -0.00097
|
|
96 4S 0.00020 -0.00047 -0.00012 -0.00004 0.00001
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY -0.00043 0.00094 0.00025 0.00047 -0.00030
|
|
99 5PZ 0.00017 -0.00034 -0.00010 -0.00038 0.00005
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY -0.00236 0.00469 0.00119 0.00138 -0.00045
|
|
102 6PZ 0.00183 -0.00363 -0.00094 -0.00166 -0.00010
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY -0.00044 0.00000 -0.00008 -0.00131 0.00000
|
|
105 7PZ 0.00291 -0.00855 -0.00236 -0.00548 -0.00089
|
|
106 8D 0 -0.00011 0.00017 0.00004 -0.00009 -0.00009
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 -0.00026 0.00054 0.00014 0.00024 -0.00005
|
|
109 8D+2 -0.00023 0.00049 0.00013 0.00018 -0.00007
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00033 -0.00049 -0.00010 0.00026 0.00019
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 -0.00057 0.00149 0.00040 0.00081 0.00012
|
|
114 9D+2 -0.00032 0.00042 0.00009 -0.00020 -0.00014
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00224 -0.00582 -0.00163 -0.00488 0.00253
|
|
117 2S 0.00780 -0.01755 -0.00461 -0.00838 0.00340
|
|
118 3S 0.00700 -0.01801 -0.00479 -0.00819 -0.00097
|
|
119 4S 0.00020 -0.00047 -0.00012 -0.00004 0.00001
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00043 -0.00094 -0.00025 -0.00047 0.00030
|
|
122 5PZ 0.00017 -0.00034 -0.00010 -0.00038 0.00005
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00236 -0.00469 -0.00119 -0.00138 0.00045
|
|
125 6PZ 0.00183 -0.00363 -0.00094 -0.00166 -0.00010
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00044 0.00000 0.00008 0.00131 0.00000
|
|
128 7PZ 0.00291 -0.00855 -0.00236 -0.00548 -0.00089
|
|
129 8D 0 -0.00011 0.00017 0.00004 -0.00009 -0.00009
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00026 -0.00054 -0.00014 -0.00024 0.00005
|
|
132 8D+2 -0.00023 0.00049 0.00013 0.00018 -0.00007
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00033 -0.00049 -0.00010 0.00026 0.00019
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00057 -0.00149 -0.00040 -0.00081 -0.00012
|
|
137 9D+2 -0.00032 0.00042 0.00009 -0.00020 -0.00014
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.07522
|
|
7 6PY 0.00000 0.12971
|
|
8 6PZ 0.00000 0.00000 0.09582
|
|
9 7PX 0.09751 0.00000 0.00000 0.12641
|
|
10 7PY 0.00000 0.16352 0.00000 0.00000 0.20615
|
|
11 7PZ 0.00000 0.00000 0.11755 0.00000 0.00000
|
|
12 8PX 0.06900 0.00000 0.00000 0.08945 0.00000
|
|
13 8PY 0.00000 0.12454 0.00000 0.00000 0.15700
|
|
14 8PZ 0.00000 0.00000 0.06172 0.00000 0.00000
|
|
15 9PX 0.00681 0.00000 0.00000 0.00883 0.00000
|
|
16 9PY 0.00000 0.01699 0.00000 0.00000 0.02142
|
|
17 9PZ 0.00000 0.00000 0.00077 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00428 0.00000 0.00000
|
|
19 10D+1 -0.00290 0.00000 0.00000 -0.00376 0.00000
|
|
20 10D-1 0.00000 -0.00253 0.00000 0.00000 -0.00319
|
|
21 10D+2 0.00000 0.00000 -0.00012 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00984 0.00000 0.00000
|
|
24 11D+1 -0.00851 0.00000 0.00000 -0.01103 0.00000
|
|
25 11D-1 0.00000 -0.00651 0.00000 0.00000 -0.00821
|
|
26 11D+2 0.00000 0.00000 -0.00061 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00215 0.00000 0.00000
|
|
29 12D+1 -0.00379 0.00000 0.00000 -0.00492 0.00000
|
|
30 12D-1 0.00000 -0.00444 0.00000 0.00000 -0.00560
|
|
31 12D+2 0.00000 0.00000 -0.00054 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00167 0.00000 0.00000
|
|
34 13F+1 0.00153 0.00000 0.00000 0.00198 0.00000
|
|
35 13F-1 0.00000 0.00150 0.00000 0.00000 0.00189
|
|
36 13F+2 0.00000 0.00000 0.00035 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00034 0.00000 0.00000 0.00045 0.00000
|
|
39 13F-3 0.00000 0.00057 0.00000 0.00000 0.00072
|
|
40 14F 0 0.00000 0.00000 0.00193 0.00000 0.00000
|
|
41 14F+1 0.00110 0.00000 0.00000 0.00143 0.00000
|
|
42 14F-1 0.00000 0.00131 0.00000 0.00000 0.00165
|
|
43 14F+2 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00027 0.00000 0.00000 0.00035 0.00000
|
|
46 14F-3 0.00000 0.00030 0.00000 0.00000 0.00038
|
|
47 2 C 1S 0.00000 0.00000 0.02611 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 -0.06594 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 -0.01547 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 -0.01111 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 -0.00284 0.00000 0.00000
|
|
52 6PX 0.04843 0.00000 0.00000 0.06278 0.00000
|
|
53 6PY 0.00000 0.01053 0.00000 0.00000 0.01332
|
|
54 6PZ 0.00000 0.00000 -0.05863 0.00000 0.00000
|
|
55 7PX 0.06392 0.00000 0.00000 0.08287 0.00000
|
|
56 7PY 0.00000 0.01118 0.00000 0.00000 0.01414
|
|
57 7PZ 0.00000 0.00000 -0.06064 0.00000 0.00000
|
|
58 8PX 0.03263 0.00000 0.00000 0.04230 0.00000
|
|
59 8PY 0.00000 -0.04632 0.00000 0.00000 -0.05836
|
|
60 8PZ 0.00000 0.00000 -0.01614 0.00000 0.00000
|
|
61 9PX 0.00036 0.00000 0.00000 0.00047 0.00000
|
|
62 9PY 0.00000 -0.00877 0.00000 0.00000 -0.01105
|
|
63 9PZ 0.00000 0.00000 -0.00025 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 -0.00615 0.00000 0.00000
|
|
65 10D+1 0.00599 0.00000 0.00000 0.00776 0.00000
|
|
66 10D-1 0.00000 0.01018 0.00000 0.00000 0.01283
|
|
67 10D+2 0.00000 0.00000 -0.00038 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 -0.00444 0.00000 0.00000
|
|
70 11D+1 0.00987 0.00000 0.00000 0.01279 0.00000
|
|
71 11D-1 0.00000 0.01623 0.00000 0.00000 0.02044
|
|
72 11D+2 0.00000 0.00000 0.00165 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.00151 0.00000 0.00000
|
|
75 12D+1 -0.00058 0.00000 0.00000 -0.00075 0.00000
|
|
76 12D-1 0.00000 0.00913 0.00000 0.00000 0.01149
|
|
77 12D+2 0.00000 0.00000 -0.00171 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00000 0.00000 -0.00302 0.00000 0.00000
|
|
80 13F+1 0.00218 0.00000 0.00000 0.00282 0.00000
|
|
81 13F-1 0.00000 0.00365 0.00000 0.00000 0.00460
|
|
82 13F+2 0.00000 0.00000 -0.00112 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00003 0.00000 0.00000 0.00003 0.00000
|
|
85 13F-3 0.00000 0.00041 0.00000 0.00000 0.00052
|
|
86 14F 0 0.00000 0.00000 0.00252 0.00000 0.00000
|
|
87 14F+1 0.00170 0.00000 0.00000 0.00220 0.00000
|
|
88 14F-1 0.00000 0.00415 0.00000 0.00000 0.00523
|
|
89 14F+2 0.00000 0.00000 0.00087 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00086 0.00000 0.00000 0.00111 0.00000
|
|
92 14F-3 0.00000 0.00162 0.00000 0.00000 0.00204
|
|
93 3 H 1S 0.00000 -0.01207 0.00650 0.00000 -0.01519
|
|
94 2S 0.00000 -0.02287 0.01552 0.00000 -0.02881
|
|
95 3S 0.00000 0.01755 0.00487 0.00000 0.02211
|
|
96 4S 0.00000 0.00435 0.00040 0.00000 0.00548
|
|
97 5PX 0.00083 0.00000 0.00000 0.00107 0.00000
|
|
98 5PY 0.00000 0.00030 -0.00111 0.00000 0.00037
|
|
99 5PZ 0.00000 0.00040 0.00003 0.00000 0.00051
|
|
100 6PX 0.00290 0.00000 0.00000 0.00375 0.00000
|
|
101 6PY 0.00000 0.00251 -0.00389 0.00000 0.00317
|
|
102 6PZ 0.00000 0.00199 0.00121 0.00000 0.00251
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128 7PZ 0.00006 0.00000 -0.00012 -0.00003 0.00000
|
|
129 8D 0 -0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00001 0.00000 -0.00001 -0.00002 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
137 9D+2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119 120
|
|
116 4 H 1S 0.03733
|
|
117 2S 0.04369 0.05341
|
|
118 3S -0.01541 -0.01730 0.01030
|
|
119 4S -0.00081 -0.00115 0.00084 0.00016
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
121 5PY 0.00274 0.00321 -0.00093 -0.00004 0.00000
|
|
122 5PZ 0.00173 0.00195 -0.00066 -0.00001 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
124 6PY -0.00037 0.00025 0.00084 -0.00005 0.00000
|
|
125 6PZ -0.00031 -0.00010 0.00071 0.00009 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
127 7PY -0.00773 -0.00920 0.00420 0.00036 0.00000
|
|
128 7PZ -0.00331 -0.00376 0.00268 0.00029 0.00000
|
|
129 8D 0 -0.00009 -0.00019 0.00002 0.00002 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00057 0.00068 -0.00011 0.00001 0.00000
|
|
132 8D+2 -0.00040 -0.00052 0.00008 0.00001 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00053 0.00080 -0.00009 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
136 9D-1 -0.00050 -0.00038 0.00024 -0.00002 0.00000
|
|
137 9D+2 0.00039 0.00029 -0.00026 0.00001 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 122 123 124 125
|
|
121 5PY 0.00022
|
|
122 5PZ 0.00013 0.00009
|
|
123 6PX 0.00000 0.00000 0.00011
|
|
124 6PY 0.00003 -0.00006 0.00000 0.00046
|
|
125 6PZ -0.00001 0.00000 0.00000 0.00007 0.00013
|
|
126 7PX 0.00000 0.00000 -0.00004 0.00000 0.00000
|
|
127 7PY -0.00050 -0.00033 0.00000 0.00019 0.00018
|
|
128 7PZ -0.00020 -0.00011 0.00000 0.00009 0.00027
|
|
129 8D 0 -0.00001 0.00000 0.00000 -0.00005 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
131 8D-1 0.00005 0.00003 0.00000 0.00000 0.00002
|
|
132 8D+2 -0.00004 -0.00002 0.00000 -0.00004 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
134 9D 0 0.00004 0.00002 0.00000 0.00005 0.00003
|
|
135 9D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
136 9D-1 -0.00004 -0.00003 0.00000 0.00007 0.00002
|
|
137 9D+2 0.00002 0.00003 0.00000 -0.00009 -0.00001
|
|
138 9D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 7PX 0.00001
|
|
127 7PY 0.00000 0.00197
|
|
128 7PZ 0.00000 0.00098 0.00088
|
|
129 8D 0 0.00000 0.00002 0.00003 0.00001
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 -0.00008 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00006 0.00002 0.00001 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 -0.00009 -0.00002 -0.00001 0.00000
|
|
135 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00007 0.00005 -0.00001 0.00000
|
|
137 9D+2 0.00000 -0.00009 -0.00003 0.00001 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 8D-1 0.00001
|
|
132 8D+2 -0.00001 0.00001
|
|
133 8D-2 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00001 -0.00001 0.00000 0.00003
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138
|
|
136 9D-1 0.00003
|
|
137 9D+2 -0.00002 0.00002
|
|
138 9D-2 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 O 1S 2.00002
|
|
2 2S -0.02523 0.55717
|
|
3 3S 0.01201 0.11537 0.04634
|
|
4 4S -0.02318 0.33124 0.05885 0.33088
|
|
5 5S -0.00129 0.02440 0.00374 0.04139 0.01178
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 -0.00047 0.00000 0.00135 0.00016
|
|
48 2S -0.00065 0.01061 0.00086 -0.03170 -0.00499
|
|
49 3S -0.00002 0.00078 0.00003 -0.00483 -0.00076
|
|
50 4S -0.00033 0.00533 0.00049 -0.01514 0.00515
|
|
51 5S 0.00001 -0.00010 -0.00003 -0.00201 -0.00056
|
|
52 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 6PZ -0.00018 0.01044 0.00092 -0.00088 -0.00119
|
|
55 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
57 7PZ -0.00104 0.01914 0.00274 -0.00971 -0.00517
|
|
58 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 8PZ 0.00065 -0.01008 -0.00172 -0.01413 -0.00471
|
|
61 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 9PZ 0.00002 -0.00038 -0.00005 -0.00049 -0.00013
|
|
64 10D 0 -0.00012 0.00267 0.00046 0.00024 -0.00002
|
|
65 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00007 0.00254 0.00054 -0.00023 -0.00010
|
|
70 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00036 -0.00679 -0.00119 -0.00549 -0.00037
|
|
75 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 -0.00017 0.00086 0.00025 -0.00006 0.00000
|
|
80 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 14F 0 0.00019 -0.00002 0.00005 0.00033 0.00002
|
|
87 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 3 H 1S 0.00000 -0.00002 0.00000 -0.00032 0.00055
|
|
94 2S 0.00003 -0.00131 -0.00010 -0.00219 0.00192
|
|
95 3S 0.00025 -0.00553 -0.00071 -0.00503 -0.00101
|
|
96 4S 0.00001 -0.00015 -0.00002 -0.00003 0.00001
|
|
97 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 5PY 0.00000 0.00000 0.00000 -0.00002 0.00001
|
|
99 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
100 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 6PY 0.00001 -0.00035 -0.00003 -0.00025 0.00008
|
|
102 6PZ 0.00001 -0.00051 -0.00004 -0.00059 -0.00003
|
|
103 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 7PY 0.00002 0.00000 0.00001 0.00064 0.00000
|
|
105 7PZ 0.00023 -0.00495 -0.00072 -0.00512 -0.00085
|
|
106 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
107 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 8D-1 0.00000 -0.00001 0.00000 -0.00002 0.00000
|
|
109 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 9D 0 0.00002 -0.00018 -0.00002 0.00012 0.00004
|
|
112 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 9D-1 0.00003 -0.00057 -0.00008 -0.00039 -0.00003
|
|
114 9D+2 0.00000 -0.00004 0.00000 0.00003 0.00001
|
|
115 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 -0.00002 0.00000 -0.00032 0.00055
|
|
117 2S 0.00003 -0.00131 -0.00010 -0.00219 0.00192
|
|
118 3S 0.00025 -0.00553 -0.00071 -0.00503 -0.00101
|
|
119 4S 0.00001 -0.00015 -0.00002 -0.00003 0.00001
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 -0.00002 0.00001
|
|
122 5PZ 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00001 -0.00035 -0.00003 -0.00025 0.00008
|
|
125 6PZ 0.00001 -0.00051 -0.00004 -0.00059 -0.00003
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00002 0.00000 0.00001 0.00064 0.00000
|
|
128 7PZ 0.00023 -0.00495 -0.00072 -0.00512 -0.00085
|
|
129 8D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 -0.00001 0.00000 -0.00002 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00002 -0.00018 -0.00002 0.00012 0.00004
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00003 -0.00057 -0.00008 -0.00039 -0.00003
|
|
137 9D+2 0.00000 -0.00004 0.00000 0.00003 0.00001
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.15043
|
|
7 6PY 0.00000 0.25942
|
|
8 6PZ 0.00000 0.00000 0.19164
|
|
9 7PX 0.11705 0.00000 0.00000 0.25282
|
|
10 7PY 0.00000 0.19629 0.00000 0.00000 0.41229
|
|
11 7PZ 0.00000 0.00000 0.14110 0.00000 0.00000
|
|
12 8PX 0.02818 0.00000 0.00000 0.11636 0.00000
|
|
13 8PY 0.00000 0.05086 0.00000 0.00000 0.20423
|
|
14 8PZ 0.00000 0.00000 0.02520 0.00000 0.00000
|
|
15 9PX 0.00066 0.00000 0.00000 0.00367 0.00000
|
|
16 9PY 0.00000 0.00164 0.00000 0.00000 0.00890
|
|
17 9PZ 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 2 C 1S 0.00000 0.00000 -0.00006 0.00000 0.00000
|
|
48 2S 0.00000 0.00000 0.01306 0.00000 0.00000
|
|
49 3S 0.00000 0.00000 0.00156 0.00000 0.00000
|
|
50 4S 0.00000 0.00000 0.00113 0.00000 0.00000
|
|
51 5S 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
52 6PX 0.00103 0.00000 0.00000 0.00998 0.00000
|
|
53 6PY 0.00000 0.00022 0.00000 0.00000 0.00212
|
|
54 6PZ 0.00000 0.00000 0.00901 0.00000 0.00000
|
|
55 7PX 0.00845 0.00000 0.00000 0.04076 0.00000
|
|
56 7PY 0.00000 0.00148 0.00000 0.00000 0.00696
|
|
57 7PZ 0.00000 0.00000 0.01922 0.00000 0.00000
|
|
58 8PX 0.00395 0.00000 0.00000 0.02061 0.00000
|
|
59 8PY 0.00000 -0.00561 0.00000 0.00000 -0.02844
|
|
60 8PZ 0.00000 0.00000 0.00036 0.00000 0.00000
|
|
61 9PX 0.00002 0.00000 0.00000 0.00009 0.00000
|
|
62 9PY 0.00000 -0.00038 0.00000 0.00000 -0.00219
|
|
63 9PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
64 10D 0 0.00000 0.00000 0.00209 0.00000 0.00000
|
|
65 10D+1 0.00061 0.00000 0.00000 0.00297 0.00000
|
|
66 10D-1 0.00000 0.00104 0.00000 0.00000 0.00490
|
|
67 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00000 0.00000 0.00074 0.00000 0.00000
|
|
70 11D+1 0.00320 0.00000 0.00000 0.01195 0.00000
|
|
71 11D-1 0.00000 0.00526 0.00000 0.00000 0.01911
|
|
72 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 0.00000 0.00000 -0.00013 0.00000 0.00000
|
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|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 7PX 0.00002
|
|
127 7PY 0.00000 0.00394
|
|
128 7PZ 0.00000 0.00000 0.00175
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00002
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 8D-1 0.00003
|
|
132 8D+2 0.00000 0.00002
|
|
133 8D-2 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00005
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
136 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138
|
|
136 9D-1 0.00006
|
|
137 9D+2 0.00000 0.00005
|
|
138 9D-2 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 O 1S 1.96232 0.98116 0.98116 0.00000
|
|
2 2S 1.01020 0.50510 0.50510 0.00000
|
|
3 3S 0.23619 0.11809 0.11809 0.00000
|
|
4 4S 0.63003 0.31501 0.31501 0.00000
|
|
5 5S 0.06876 0.03438 0.03438 0.00000
|
|
6 6PX 0.31498 0.15749 0.15749 0.00000
|
|
7 6PY 0.51552 0.25776 0.25776 0.00000
|
|
8 6PZ 0.40494 0.20247 0.20247 0.00000
|
|
9 7PX 0.58023 0.29012 0.29012 0.00000
|
|
10 7PY 0.84273 0.42137 0.42137 0.00000
|
|
11 7PZ 0.69361 0.34681 0.34681 0.00000
|
|
12 8PX 0.39371 0.19685 0.19685 0.00000
|
|
13 8PY 0.48838 0.24419 0.24419 0.00000
|
|
14 8PZ 0.24567 0.12283 0.12283 0.00000
|
|
15 9PX 0.02190 0.01095 0.01095 0.00000
|
|
16 9PY 0.02516 0.01258 0.01258 0.00000
|
|
17 9PZ 0.00137 0.00069 0.00069 0.00000
|
|
18 10D 0 0.00257 0.00129 0.00129 0.00000
|
|
19 10D+1 0.00130 0.00065 0.00065 0.00000
|
|
20 10D-1 0.00078 0.00039 0.00039 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.01226 0.00613 0.00613 0.00000
|
|
24 11D+1 0.01294 0.00647 0.00647 0.00000
|
|
25 11D-1 0.00723 0.00361 0.00361 0.00000
|
|
26 11D+2 0.00001 0.00001 0.00001 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 -0.00347 -0.00173 -0.00173 0.00000
|
|
29 12D+1 0.00794 0.00397 0.00397 0.00000
|
|
30 12D-1 0.00493 0.00246 0.00246 0.00000
|
|
31 12D+2 0.00001 0.00001 0.00001 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00083 0.00041 0.00041 0.00000
|
|
34 13F+1 0.00071 0.00036 0.00036 0.00000
|
|
35 13F-1 0.00056 0.00028 0.00028 0.00000
|
|
36 13F+2 0.00001 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00001 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.00022 -0.00011 -0.00011 0.00000
|
|
41 14F+1 0.00147 0.00074 0.00074 0.00000
|
|
42 14F-1 0.00055 0.00027 0.00027 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.00001 0.00000 0.00000 0.00000
|
|
47 2 C 1S 1.96489 0.98245 0.98245 0.00000
|
|
48 2S 0.83323 0.41661 0.41661 0.00000
|
|
49 3S 0.17064 0.08532 0.08532 0.00000
|
|
50 4S 0.56815 0.28408 0.28408 0.00000
|
|
51 5S 0.01610 0.00805 0.00805 0.00000
|
|
52 6PX 0.15301 0.07651 0.07651 0.00000
|
|
53 6PY 0.28937 0.14468 0.14468 0.00000
|
|
54 6PZ 0.31554 0.15777 0.15777 0.00000
|
|
55 7PX 0.31586 0.15793 0.15793 0.00000
|
|
56 7PY 0.60049 0.30024 0.30024 0.00000
|
|
57 7PZ 0.42749 0.21375 0.21375 0.00000
|
|
58 8PX 0.14449 0.07225 0.07225 0.00000
|
|
59 8PY 0.28836 0.14418 0.14418 0.00000
|
|
60 8PZ 0.06386 0.03193 0.03193 0.00000
|
|
61 9PX 0.00077 0.00039 0.00039 0.00000
|
|
62 9PY -0.00093 -0.00047 -0.00047 0.00000
|
|
63 9PZ -0.00060 -0.00030 -0.00030 0.00000
|
|
64 10D 0 0.01152 0.00576 0.00576 0.00000
|
|
65 10D+1 0.00755 0.00377 0.00377 0.00000
|
|
66 10D-1 0.02100 0.01050 0.01050 0.00000
|
|
67 10D+2 0.00225 0.00112 0.00112 0.00000
|
|
68 10D-2 0.00000 0.00000 0.00000 0.00000
|
|
69 11D 0 0.00411 0.00205 0.00205 0.00000
|
|
70 11D+1 0.02851 0.01425 0.01425 0.00000
|
|
71 11D-1 0.10619 0.05309 0.05309 0.00000
|
|
72 11D+2 0.00931 0.00466 0.00466 0.00000
|
|
73 11D-2 0.00000 0.00000 0.00000 0.00000
|
|
74 12D 0 -0.01543 -0.00772 -0.00772 0.00000
|
|
75 12D+1 -0.00123 -0.00062 -0.00062 0.00000
|
|
76 12D-1 0.05981 0.02991 0.02991 0.00000
|
|
77 12D+2 0.00159 0.00080 0.00080 0.00000
|
|
78 12D-2 0.00000 0.00000 0.00000 0.00000
|
|
79 13F 0 0.00323 0.00161 0.00161 0.00000
|
|
80 13F+1 0.00364 0.00182 0.00182 0.00000
|
|
81 13F-1 0.00577 0.00289 0.00289 0.00000
|
|
82 13F+2 0.00079 0.00040 0.00040 0.00000
|
|
83 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
84 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 13F-3 0.00041 0.00020 0.00020 0.00000
|
|
86 14F 0 0.00414 0.00207 0.00207 0.00000
|
|
87 14F+1 0.00417 0.00208 0.00208 0.00000
|
|
88 14F-1 0.00989 0.00495 0.00495 0.00000
|
|
89 14F+2 0.00257 0.00128 0.00128 0.00000
|
|
90 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
91 14F+3 -0.00004 -0.00002 -0.00002 0.00000
|
|
92 14F-3 0.00099 0.00050 0.00050 0.00000
|
|
93 3 H 1S 0.26535 0.13267 0.13267 0.00000
|
|
94 2S 0.38100 0.19050 0.19050 0.00000
|
|
95 3S -0.10774 -0.05387 -0.05387 0.00000
|
|
96 4S -0.00182 -0.00091 -0.00091 0.00000
|
|
97 5PX 0.00043 0.00021 0.00021 0.00000
|
|
98 5PY 0.00551 0.00276 0.00276 0.00000
|
|
99 5PZ 0.00233 0.00117 0.00117 0.00000
|
|
100 6PX 0.00479 0.00240 0.00240 0.00000
|
|
101 6PY 0.00238 0.00119 0.00119 0.00000
|
|
102 6PZ -0.00224 -0.00112 -0.00112 0.00000
|
|
103 7PX -0.00233 -0.00116 -0.00116 0.00000
|
|
104 7PY 0.00579 0.00290 0.00290 0.00000
|
|
105 7PZ -0.00792 -0.00396 -0.00396 0.00000
|
|
106 8D 0 0.00056 0.00028 0.00028 0.00000
|
|
107 8D+1 0.00016 0.00008 0.00008 0.00000
|
|
108 8D-1 0.00052 0.00026 0.00026 0.00000
|
|
109 8D+2 0.00046 0.00023 0.00023 0.00000
|
|
110 8D-2 0.00019 0.00009 0.00009 0.00000
|
|
111 9D 0 -0.00098 -0.00049 -0.00049 0.00000
|
|
112 9D+1 0.00115 0.00058 0.00058 0.00000
|
|
113 9D-1 -0.00198 -0.00099 -0.00099 0.00000
|
|
114 9D+2 0.00095 0.00048 0.00048 0.00000
|
|
115 9D-2 -0.00036 -0.00018 -0.00018 0.00000
|
|
116 4 H 1S 0.26535 0.13267 0.13267 0.00000
|
|
117 2S 0.38100 0.19050 0.19050 0.00000
|
|
118 3S -0.10774 -0.05387 -0.05387 0.00000
|
|
119 4S -0.00182 -0.00091 -0.00091 0.00000
|
|
120 5PX 0.00043 0.00021 0.00021 0.00000
|
|
121 5PY 0.00551 0.00276 0.00276 0.00000
|
|
122 5PZ 0.00233 0.00117 0.00117 0.00000
|
|
123 6PX 0.00479 0.00240 0.00240 0.00000
|
|
124 6PY 0.00238 0.00119 0.00119 0.00000
|
|
125 6PZ -0.00224 -0.00112 -0.00112 0.00000
|
|
126 7PX -0.00233 -0.00116 -0.00116 0.00000
|
|
127 7PY 0.00579 0.00290 0.00290 0.00000
|
|
128 7PZ -0.00792 -0.00396 -0.00396 0.00000
|
|
129 8D 0 0.00056 0.00028 0.00028 0.00000
|
|
130 8D+1 0.00016 0.00008 0.00008 0.00000
|
|
131 8D-1 0.00052 0.00026 0.00026 0.00000
|
|
132 8D+2 0.00046 0.00023 0.00023 0.00000
|
|
133 8D-2 0.00019 0.00009 0.00009 0.00000
|
|
134 9D 0 -0.00098 -0.00049 -0.00049 0.00000
|
|
135 9D+1 0.00115 0.00058 0.00058 0.00000
|
|
136 9D-1 -0.00198 -0.00099 -0.00099 0.00000
|
|
137 9D+2 0.00095 0.00048 0.00048 0.00000
|
|
138 9D-2 -0.00036 -0.00018 -0.00018 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 O 8.086007 0.484629 -0.042260 -0.042260
|
|
2 C 0.484629 5.318140 0.309348 0.309348
|
|
3 H -0.042260 0.309348 0.257096 0.022026
|
|
4 H -0.042260 0.309348 0.022026 0.257096
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 O 0.000000 0.000000 0.000000 0.000000
|
|
2 C 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 O -0.486115 0.000000
|
|
2 C -0.421465 0.000000
|
|
3 H 0.453790 0.000000
|
|
4 H 0.453790 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 O -0.486115 0.000000
|
|
2 C 0.486115 0.000000
|
|
Electronic spatial extent (au): <R**2>= 60.4333
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -2.8183 Tot= 2.8183
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.7616 YY= -11.4625 ZZ= -12.0925
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.0106 YY= 0.3097 ZZ= -0.3203
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0115 XYY= 0.0000
|
|
XXY= 0.0000 XXZ= 0.4312 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.8040 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -10.5527 YYYY= -17.5485 ZZZZ= -45.2059 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -5.0740 XXZZ= -9.2902 YYZZ= -9.9645
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 3.134515218966D+01 E-N=-3.311516394360D+02 KE= 1.137012409008D+02
|
|
Symmetry A1 KE= 1.035432977254D+02
|
|
Symmetry A2 KE= 4.520913128182D-32
|
|
Symmetry B1 KE= 3.494289073551D+00
|
|
Symmetry B2 KE= 6.663654101849D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -20.579660 29.190829
|
|
2 (A1)--O -11.343737 16.023556
|
|
3 (A1)--O -1.411276 2.709659
|
|
4 (A1)--O -0.868496 1.618550
|
|
5 (B2)--O -0.692802 1.351783
|
|
6 (A1)--O -0.655185 2.229056
|
|
7 (B1)--O -0.540632 1.747145
|
|
8 (B2)--O -0.442097 1.980044
|
|
9 (A1)--V 0.026302 0.065933
|
|
10 (B2)--V 0.041937 0.060007
|
|
11 (B1)--V 0.062652 0.348333
|
|
12 (A1)--V 0.076408 0.110133
|
|
13 (B1)--V 0.130228 0.922247
|
|
14 (A1)--V 0.132873 0.265207
|
|
15 (B2)--V 0.133034 0.178253
|
|
16 (A1)--V 0.174323 0.214163
|
|
17 (B2)--V 0.199145 0.320014
|
|
18 (B1)--V 0.211247 0.415556
|
|
19 (A1)--V 0.216962 0.379037
|
|
20 (A2)--V 0.254631 0.305439
|
|
21 (A1)--V 0.256224 0.448884
|
|
22 (B2)--V 0.279821 0.379021
|
|
23 (B1)--V 0.320094 0.608634
|
|
24 (A1)--V 0.336994 0.433595
|
|
25 (B2)--V 0.338471 0.403791
|
|
26 (A1)--V 0.359238 0.465440
|
|
27 (A1)--V 0.387153 0.693694
|
|
28 (A2)--V 0.388686 0.413841
|
|
29 (B2)--V 0.396773 0.558039
|
|
30 (B1)--V 0.420466 0.583111
|
|
31 (A1)--V 0.484702 0.722898
|
|
32 (B2)--V 0.497672 1.003481
|
|
33 (B1)--V 0.560727 1.030802
|
|
34 (A1)--V 0.568628 1.182285
|
|
35 (A1)--V 0.668731 1.028599
|
|
36 (B2)--V 0.675209 1.109891
|
|
37 (A1)--V 0.725065 1.422362
|
|
38 (B2)--V 0.763522 0.974362
|
|
39 (A2)--V 0.820062 0.987028
|
|
40 (B1)--V 0.832441 1.123449
|
|
41 (A1)--V 0.839670 1.318387
|
|
42 (A1)--V 0.858164 1.151437
|
|
43 (A2)--V 0.876862 0.965869
|
|
44 (B2)--V 0.881620 1.149800
|
|
45 (B2)--V 0.927177 1.032968
|
|
46 (B1)--V 0.934668 1.081587
|
|
47 (A1)--V 0.937237 1.233188
|
|
48 (B1)--V 0.975611 1.046840
|
|
49 (A1)--V 0.999881 1.223265
|
|
50 (A2)--V 1.018560 1.117443
|
|
51 (B2)--V 1.023138 1.307133
|
|
52 (A1)--V 1.039127 2.223845
|
|
53 (A1)--V 1.066670 1.195896
|
|
54 (B1)--V 1.083197 1.860523
|
|
55 (A2)--V 1.099677 1.256891
|
|
56 (B2)--V 1.102438 1.536163
|
|
57 (B1)--V 1.256080 1.508827
|
|
58 (A1)--V 1.274732 2.001317
|
|
59 (B2)--V 1.298200 1.693716
|
|
60 (A1)--V 1.370996 1.788529
|
|
61 (B1)--V 1.385614 1.835342
|
|
62 (A1)--V 1.460284 2.040934
|
|
63 (B2)--V 1.474115 1.687772
|
|
64 (A2)--V 1.509385 1.631613
|
|
65 (B2)--V 1.571640 1.994785
|
|
66 (A1)--V 1.595564 2.213321
|
|
67 (B1)--V 1.628860 2.019083
|
|
68 (A1)--V 1.708270 2.285949
|
|
69 (B2)--V 1.722746 2.318628
|
|
70 (B1)--V 1.835817 2.420352
|
|
71 (B2)--V 1.957859 2.619783
|
|
72 (A2)--V 2.000635 2.208311
|
|
73 (A1)--V 2.026719 3.017144
|
|
74 (A1)--V 2.084766 2.977485
|
|
75 (B2)--V 2.186878 2.480079
|
|
76 (B1)--V 2.287220 2.562265
|
|
77 (B2)--V 2.328115 2.497735
|
|
78 (A2)--V 2.342229 2.835949
|
|
79 (A1)--V 2.345102 3.117387
|
|
80 (B1)--V 2.492901 2.864293
|
|
81 (A1)--V 2.499011 3.081933
|
|
82 (B2)--V 2.566709 3.017892
|
|
83 (A1)--V 2.610074 3.505915
|
|
84 (B1)--V 2.718307 3.817408
|
|
85 (A2)--V 2.784331 2.984167
|
|
86 (A1)--V 2.808467 4.064696
|
|
87 (B2)--V 2.918816 3.717760
|
|
88 (A1)--V 2.934954 3.612018
|
|
89 (B2)--V 3.066309 3.859655
|
|
90 (B1)--V 3.069909 4.887753
|
|
91 (A1)--V 3.143273 4.481187
|
|
92 (A2)--V 3.190259 4.093974
|
|
93 (B1)--V 3.406867 4.161726
|
|
94 (A1)--V 3.446707 4.575807
|
|
95 (B1)--V 3.527202 4.114213
|
|
96 (B2)--V 3.561575 4.480488
|
|
97 (A2)--V 3.640575 4.201649
|
|
98 (A1)--V 3.658733 4.568797
|
|
99 (B2)--V 3.690156 5.365942
|
|
100 (A1)--V 3.891158 4.747625
|
|
101 (B2)--V 3.928306 5.354438
|
|
102 (B1)--V 4.063302 6.261298
|
|
103 (B2)--V 4.119512 4.838648
|
|
104 (A2)--V 4.147685 4.624689
|
|
105 (A1)--V 4.162367 5.565478
|
|
106 (B2)--V 4.215449 5.958340
|
|
107 (A1)--V 4.257362 6.363728
|
|
108 (B1)--V 4.363082 5.539385
|
|
109 (A1)--V 4.578372 6.221104
|
|
110 (B1)--V 4.636978 5.246564
|
|
111 (A2)--V 4.679670 5.148429
|
|
112 (A1)--V 4.770564 6.070281
|
|
113 (B1)--V 5.018347 5.852490
|
|
114 (B2)--V 5.042822 7.839211
|
|
115 (B2)--V 5.101235 5.649474
|
|
116 (B1)--V 5.164947 8.055572
|
|
117 (A2)--V 5.228885 5.907301
|
|
118 (A1)--V 5.282976 6.143782
|
|
119 (B2)--V 5.302889 6.636241
|
|
120 (A1)--V 5.351123 8.097779
|
|
121 (A1)--V 5.857823 7.430547
|
|
122 (B2)--V 6.125043 7.303233
|
|
123 (A1)--V 6.231938 9.146552
|
|
124 (B2)--V 6.509877 7.507997
|
|
125 (B1)--V 6.597757 7.523881
|
|
126 (B2)--V 6.619566 7.568890
|
|
127 (A2)--V 6.918215 7.897199
|
|
128 (A1)--V 6.951497 8.090369
|
|
129 (B1)--V 7.097973 8.258504
|
|
130 (A2)--V 7.190310 9.714097
|
|
131 (A1)--V 7.206171 9.789599
|
|
132 (A1)--V 7.417244 9.760978
|
|
133 (B1)--V 7.525139 10.112007
|
|
134 (B2)--V 7.692581 9.251344
|
|
135 (A1)--V 7.730514 11.019130
|
|
136 (B2)--V 7.765859 10.085355
|
|
137 (A1)--V 15.075525 39.464997
|
|
138 (A1)--V 16.250382 37.751772
|
|
Total kinetic energy from orbitals= 1.137012409008D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 O(17) 0.00000 0.00000 0.00000 0.00000
|
|
2 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 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
|
|
4 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
|
|
4 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 O(17) 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 C(13) 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
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 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 Fri Apr 5 05:58:59 2019, MaxMem= 13421772800 cpu: 9.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H2O1\LOOS\05-Apr-20
|
|
19\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,1\O\C,1,1.19995
|
|
954\H,2,1.1108676,1,122.47953272\H,2,1.1108676,1,122.47953272,3,180.,0
|
|
\\Version=ES64L-G09RevD.01\State=1-A1\HF=-113.9139316\MP2=-114.3160459
|
|
\MP3=-114.3202348\PUHF=-113.9139316\PMP2-0=-114.3160459\MP4SDQ=-114.32
|
|
67909\CCSD=-114.3252923\CCSD(T)=-114.3426609\RMSD=2.805e-09\PG=C02V [C
|
|
2(C1O1),SGV(H2)]\\@
|
|
|
|
|
|
TWO ROADS DIVERGED IN A WOOD, AND I--
|
|
I TOOK THE ONE LESS TRAVELED BY,
|
|
AND THAT HAS MADE ALL THE DIFFERENCE.
|
|
|
|
-- ROBERT FROST
|
|
Job cpu time: 0 days 5 hours 37 minutes 13.6 seconds.
|
|
File lengths (MBytes): RWF= 323 Int= 0 D2E= 0 Chk= 3 Scr= 1
|
|
Normal termination of Gaussian 09 at Fri Apr 5 05:58:59 2019.
|