28527 lines
1.9 MiB
28527 lines
1.9 MiB
Entering Gaussian System, Link 0=g09
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Input=CH4O.inp
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Output=CH4O.out
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Initial command:
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/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-56532.inp" -scrdir="/mnt/beegfs/tmpdir/42179/"
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Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 56533.
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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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|
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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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|
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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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|
|
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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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|
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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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31-Mar-2019
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******************************************
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-------------------------------------------------------------
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#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
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-------------------------------------------------------------
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1/38=1/1;
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2/12=2,17=6,18=5,40=1/2;
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3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
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4//1;
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5/5=2,38=5/2;
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8/5=-1,6=4,9=120000,10=3/1,4;
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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 Sun Mar 31 15:51:26 2019, MaxMem= 0 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
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--
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G2
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--
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Symbolic Z-matrix:
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Charge = 0 Multiplicity = 1
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C
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O 1 AB
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H 1 AH3 2 H3AB
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H 2 BH9 1 H9BA 3 180. 0
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X 1 1. 2 BAH12 3 180. 0
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H 1 AH1 5 H1AH2 2 90. 0
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H 1 AH1 5 H1AH2 2 -90. 0
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Variables:
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AB 1.41527
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AH1 1.10037
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AH3 1.09348
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BH9 0.96129
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H1AH2 54.13726
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BAH12 131.3151
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H3AB 106.94071
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H9BA 107.85114
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NAtoms= 6 NQM= 6 NQMF= 0 NMMI= 0 NMMIF= 0
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NMic= 0 NMicF= 0.
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Isotopes and Nuclear Properties:
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(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
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in nuclear magnetons)
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Atom 1 2 3 4 5 6
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IAtWgt= 12 16 1 1 1 1
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AtmWgt= 12.0000000 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250
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NucSpn= 0 0 1 1 1 1
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AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
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NMagM= 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
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AtZNuc= 6.0000000 8.0000000 1.0000000 1.0000000 1.0000000 1.0000000
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Leave Link 101 at Sun Mar 31 15:51:26 2019, MaxMem= 33554432 cpu: 0.1
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
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Input orientation:
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---------------------------------------------------------------------
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Center Atomic Atomic Coordinates (Angstroms)
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Number Number Type X Y Z
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---------------------------------------------------------------------
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1 6 0 0.000000 0.000000 0.000000
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2 8 0 0.000000 0.000000 1.415268
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3 1 0 1.046033 0.000000 -0.318621
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4 1 0 -0.915011 0.000000 1.709947
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5 1 0 -0.484190 -0.891768 -0.425597
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6 1 0 -0.484190 0.891768 -0.425597
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---------------------------------------------------------------------
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Distance matrix (angstroms):
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1 2 3 4 5
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1 C 0.000000
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2 O 1.415268 0.000000
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3 H 1.093482 2.024983 0.000000
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4 H 1.939372 0.961292 2.821486 0.000000
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5 H 1.100374 2.102017 1.774338 2.354019 0.000000
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6 H 1.100374 2.102017 1.774338 2.354019 1.783537
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6
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6 H 0.000000
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Stoichiometry CH4O
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Framework group CS[SG(CH2O),X(H2)]
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Deg. of freedom 8
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Full point group CS NOp 2
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Largest Abelian subgroup CS NOp 2
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Largest concise Abelian subgroup CS 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 6 0 -0.046520 0.659015 0.000000
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2 8 0 -0.046520 -0.756253 0.000000
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3 1 0 -1.092552 0.977636 0.000000
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4 1 0 0.868491 -1.050932 0.000000
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5 1 0 0.437670 1.084612 0.891768
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6 1 0 0.437670 1.084612 -0.891768
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---------------------------------------------------------------------
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Rotational constants (GHZ): 127.8905549 24.8667390 23.9865672
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Leave Link 202 at Sun Mar 31 15:51:26 2019, MaxMem= 33554432 cpu: 0.0
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(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
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Standard basis: CC-pVQZ (5D, 7F)
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Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
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Ernie: 6 primitive shells out of 114 were deleted.
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AO basis set (Overlap normalization):
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Atom C1 Shell 1 S 8 bf 1 - 1 -0.087909850439 1.245358447892 0.000000000000
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0.3398000000D+05 0.1468124114D-03
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0.5089000000D+04 0.1116460016D-02
|
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0.1157000000D+04 0.5890887108D-02
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0.3266000000D+03 0.2421725547D-01
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0.1061000000D+03 0.8317163879D-01
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0.3811000000D+02 0.2205684777D+00
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0.1475000000D+02 0.4287314969D+00
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0.6035000000D+01 0.3643614225D+00
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Atom C1 Shell 2 S 7 bf 2 - 2 -0.087909850439 1.245358447892 0.000000000000
|
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0.5089000000D+04 -0.1002265364D-04
|
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0.3266000000D+03 -0.4365894368D-03
|
|
0.1061000000D+03 -0.1932312730D-02
|
|
0.3811000000D+02 -0.2148394772D-01
|
|
0.1475000000D+02 -0.9030916566D-01
|
|
0.6035000000D+01 -0.4187915117D+00
|
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0.2530000000D+01 -0.5318019058D+00
|
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Atom C1 Shell 3 S 1 bf 3 - 3 -0.087909850439 1.245358447892 0.000000000000
|
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0.7355000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 4 S 1 bf 4 - 4 -0.087909850439 1.245358447892 0.000000000000
|
|
0.2905000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 5 S 1 bf 5 - 5 -0.087909850439 1.245358447892 0.000000000000
|
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0.1111000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 6 P 3 bf 6 - 8 -0.087909850439 1.245358447892 0.000000000000
|
|
0.3451000000D+02 0.3168785521D-01
|
|
0.7915000000D+01 0.2128943073D+00
|
|
0.2368000000D+01 0.8395867520D+00
|
|
Atom C1 Shell 7 P 1 bf 9 - 11 -0.087909850439 1.245358447892 0.000000000000
|
|
0.8132000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 8 P 1 bf 12 - 14 -0.087909850439 1.245358447892 0.000000000000
|
|
0.2890000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 9 P 1 bf 15 - 17 -0.087909850439 1.245358447892 0.000000000000
|
|
0.1007000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 10 D 1 bf 18 - 22 -0.087909850439 1.245358447892 0.000000000000
|
|
0.1848000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 11 D 1 bf 23 - 27 -0.087909850439 1.245358447892 0.000000000000
|
|
0.6490000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 12 D 1 bf 28 - 32 -0.087909850439 1.245358447892 0.000000000000
|
|
0.2280000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 13 F 1 bf 33 - 39 -0.087909850439 1.245358447892 0.000000000000
|
|
0.1419000000D+01 0.1000000000D+01
|
|
Atom C1 Shell 14 F 1 bf 40 - 46 -0.087909850439 1.245358447892 0.000000000000
|
|
0.4850000000D+00 0.1000000000D+01
|
|
Atom C1 Shell 15 G 1 bf 47 - 55 -0.087909850439 1.245358447892 0.000000000000
|
|
0.1011000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 16 S 8 bf 56 - 56 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.6142000000D+05 0.1555184099D-03
|
|
0.9199000000D+04 0.1184405834D-02
|
|
0.2091000000D+04 0.6248769097D-02
|
|
0.5909000000D+03 0.2559127665D-01
|
|
0.1923000000D+03 0.8775669353D-01
|
|
0.6932000000D+02 0.2307291002D+00
|
|
0.2697000000D+02 0.4428043050D+00
|
|
0.1110000000D+02 0.3336804620D+00
|
|
Atom O2 Shell 17 S 7 bf 57 - 57 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.9199000000D+04 -0.7858278867D-05
|
|
0.5909000000D+03 -0.4745929019D-03
|
|
0.1923000000D+03 -0.2159162994D-02
|
|
0.6932000000D+02 -0.2375420471D-01
|
|
0.2697000000D+02 -0.1019215293D+00
|
|
0.1110000000D+02 -0.4532285868D+00
|
|
0.4682000000D+01 -0.4847930118D+00
|
|
Atom O2 Shell 18 S 1 bf 58 - 58 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.1428000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 19 S 1 bf 59 - 59 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.5547000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 20 S 1 bf 60 - 60 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.2067000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 21 P 3 bf 61 - 63 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.6342000000D+02 0.3132750252D-01
|
|
0.1466000000D+02 0.2166542485D+00
|
|
0.4459000000D+01 0.8352428422D+00
|
|
Atom O2 Shell 22 P 1 bf 64 - 66 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.1531000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 23 P 1 bf 67 - 69 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.5302000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 24 P 1 bf 70 - 72 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.1750000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 25 D 1 bf 73 - 77 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.3775000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 26 D 1 bf 78 - 82 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.1300000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 27 D 1 bf 83 - 87 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.4440000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 28 F 1 bf 88 - 94 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.2666000000D+01 0.1000000000D+01
|
|
Atom O2 Shell 29 F 1 bf 95 - 101 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.8590000000D+00 0.1000000000D+01
|
|
Atom O2 Shell 30 G 1 bf 102 - 110 -0.087909850439 -1.429110438950 0.000000000000
|
|
0.1846000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 31 S 3 bf 111 - 111 -2.064624975089 1.847465053989 0.000000000000
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H3 Shell 32 S 1 bf 112 - 112 -2.064624975089 1.847465053989 0.000000000000
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 33 S 1 bf 113 - 113 -2.064624975089 1.847465053989 0.000000000000
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 34 S 1 bf 114 - 114 -2.064624975089 1.847465053989 0.000000000000
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 35 P 1 bf 115 - 117 -2.064624975089 1.847465053989 0.000000000000
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 36 P 1 bf 118 - 120 -2.064624975089 1.847465053989 0.000000000000
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 37 P 1 bf 121 - 123 -2.064624975089 1.847465053989 0.000000000000
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 38 D 1 bf 124 - 128 -2.064624975089 1.847465053989 0.000000000000
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 39 D 1 bf 129 - 133 -2.064624975089 1.847465053989 0.000000000000
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 40 F 1 bf 134 - 140 -2.064624975089 1.847465053989 0.000000000000
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 41 S 3 bf 141 - 141 1.641210976726 -1.985973206028 0.000000000000
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H4 Shell 42 S 1 bf 142 - 142 1.641210976726 -1.985973206028 0.000000000000
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 43 S 1 bf 143 - 143 1.641210976726 -1.985973206028 0.000000000000
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 44 S 1 bf 144 - 144 1.641210976726 -1.985973206028 0.000000000000
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 45 P 1 bf 145 - 147 1.641210976726 -1.985973206028 0.000000000000
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 46 P 1 bf 148 - 150 1.641210976726 -1.985973206028 0.000000000000
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 47 P 1 bf 151 - 153 1.641210976726 -1.985973206028 0.000000000000
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 48 D 1 bf 154 - 158 1.641210976726 -1.985973206028 0.000000000000
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 49 D 1 bf 159 - 163 1.641210976726 -1.985973206028 0.000000000000
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 50 F 1 bf 164 - 170 1.641210976726 -1.985973206028 0.000000000000
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 51 S 3 bf 171 - 171 0.827075952253 2.049620488145 1.685197975052
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H5 Shell 52 S 1 bf 172 - 172 0.827075952253 2.049620488145 1.685197975052
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 53 S 1 bf 173 - 173 0.827075952253 2.049620488145 1.685197975052
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 54 S 1 bf 174 - 174 0.827075952253 2.049620488145 1.685197975052
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H5 Shell 55 P 1 bf 175 - 177 0.827075952253 2.049620488145 1.685197975052
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 56 P 1 bf 178 - 180 0.827075952253 2.049620488145 1.685197975052
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 57 P 1 bf 181 - 183 0.827075952253 2.049620488145 1.685197975052
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 58 D 1 bf 184 - 188 0.827075952253 2.049620488145 1.685197975052
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H5 Shell 59 D 1 bf 189 - 193 0.827075952253 2.049620488145 1.685197975052
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H5 Shell 60 F 1 bf 194 - 200 0.827075952253 2.049620488145 1.685197975052
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 61 S 3 bf 201 - 201 0.827075952253 2.049620488145 -1.685197975052
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H6 Shell 62 S 1 bf 202 - 202 0.827075952253 2.049620488145 -1.685197975052
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 63 S 1 bf 203 - 203 0.827075952253 2.049620488145 -1.685197975052
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 64 S 1 bf 204 - 204 0.827075952253 2.049620488145 -1.685197975052
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H6 Shell 65 P 1 bf 205 - 207 0.827075952253 2.049620488145 -1.685197975052
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 66 P 1 bf 208 - 210 0.827075952253 2.049620488145 -1.685197975052
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 67 P 1 bf 211 - 213 0.827075952253 2.049620488145 -1.685197975052
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 68 D 1 bf 214 - 218 0.827075952253 2.049620488145 -1.685197975052
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H6 Shell 69 D 1 bf 219 - 223 0.827075952253 2.049620488145 -1.685197975052
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H6 Shell 70 F 1 bf 224 - 230 0.827075952253 2.049620488145 -1.685197975052
|
|
0.1397000000D+01 0.1000000000D+01
|
|
There are 175 symmetry adapted cartesian basis functions of A' symmetry.
|
|
There are 105 symmetry adapted cartesian basis functions of A" symmetry.
|
|
There are 140 symmetry adapted basis functions of A' symmetry.
|
|
There are 90 symmetry adapted basis functions of A" symmetry.
|
|
230 basis functions, 326 primitive gaussians, 280 cartesian basis functions
|
|
9 alpha electrons 9 beta electrons
|
|
nuclear repulsion energy 40.3119179814 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Sun Mar 31 15:51:26 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 230 RedAO= T EigKep= 2.17D-04 NBF= 140 90
|
|
NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 140 90
|
|
Leave Link 302 at Sun Mar 31 15:51:26 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Sun Mar 31 15:51:27 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 8.99D-02 ExpMax= 6.14D+04 ExpMxC= 5.91D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
Harris En= -115.277161548530
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
|
|
Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A')
|
|
(A") (A') (A") (A') (A') (A') (A") (A') (A") (A")
|
|
(A') (A") (A') (A') (A') (A') (A") (A") (A') (A')
|
|
(A') (A") (A') (A') (A") (A') (A') (A") (A') (A')
|
|
(A') (A") (A') (A") (A') (A") (A") (A') (A') (A")
|
|
(A') (A') (A") (A') (A') (A") (A") (A') (A") (A')
|
|
(A") (A') (A") (A') (A') (A") (A') (A') (A') (A")
|
|
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
|
|
(A') (A") (A') (A') (A") (A") (A') (A') (A") (A')
|
|
(A') (A') (A") (A') (A") (A') (A") (A') (A") (A')
|
|
(A') (A') (A") (A') (A") (A') (A') (A") (A') (A")
|
|
(A") (A') (A') (A") (A') (A') (A") (A') (A") (A")
|
|
(A") (A') (A') (A') (A") (A") (A') (A') (A") (A')
|
|
(A') (A") (A') (A') (A") (A") (A') (A") (A') (A')
|
|
(A") (A") (A') (A') (A") (A') (A') (A") (A') (A")
|
|
(A') (A') (A") (A") (A') (A') (A") (A') (A") (A')
|
|
(A') (A') (A") (A') (A") (A') (A') (A") (A") (A')
|
|
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A")
|
|
(A") (A') (A") (A') (A') (A') (A") (A') (A") (A")
|
|
(A') (A') (A') (A") (A") (A') (A") (A") (A') (A')
|
|
(A") (A') (A') (A') (A") (A') (A") (A') (A") (A')
|
|
(A") (A') (A') (A") (A') (A') (A") (A') (A') (A')
|
|
(A')
|
|
The electronic state of the initial guess is 1-A'.
|
|
Leave Link 401 at Sun Mar 31 15:51:27 2019, MaxMem= 33554432 cpu: 0.5
|
|
(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.
|
|
IVT= 257726 IEndB= 257726 NGot= 33554432 MDV= 33392027
|
|
LenX= 33392027 LenY= 33313186
|
|
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.
|
|
Fock matrices will be formed incrementally for 20 cycles.
|
|
Integral accuracy reduced to 1.0D-05 until final iterations.
|
|
|
|
Cycle 1 Pass 0 IDiag 1:
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 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.
|
|
E= -114.973691986799
|
|
DIIS: error= 3.06D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -114.973691986799 IErMin= 1 ErrMin= 3.06D-02
|
|
ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-01 BMatP= 2.79D-01
|
|
IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.546 Goal= None Shift= 0.000
|
|
GapD= 0.546 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=1.26D-03 MaxDP=5.89D-02 OVMax= 1.03D-01
|
|
|
|
Cycle 2 Pass 0 IDiag 1:
|
|
RMSU= 1.26D-03 CP: 9.85D-01
|
|
E= -115.072462236721 Delta-E= -0.098770249923 Rises=F Damp=F
|
|
DIIS: error= 1.76D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -115.072462236721 IErMin= 2 ErrMin= 1.76D-02
|
|
ErrMax= 1.76D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-02 BMatP= 2.79D-01
|
|
IDIUse=3 WtCom= 8.24D-01 WtEn= 1.76D-01
|
|
Coeff-Com: 0.204D+00 0.796D+00
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: 0.168D+00 0.832D+00
|
|
Gap= 0.597 Goal= None Shift= 0.000
|
|
RMSDP=6.27D-04 MaxDP=2.53D-02 DE=-9.88D-02 OVMax= 4.66D-02
|
|
|
|
Cycle 3 Pass 0 IDiag 1:
|
|
RMSU= 3.25D-04 CP: 9.95D-01 5.76D-01
|
|
E= -115.095553397347 Delta-E= -0.023091160626 Rises=F Damp=F
|
|
DIIS: error= 4.92D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -115.095553397347 IErMin= 3 ErrMin= 4.92D-03
|
|
ErrMax= 4.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-03 BMatP= 3.79D-02
|
|
IDIUse=3 WtCom= 9.51D-01 WtEn= 4.92D-02
|
|
Coeff-Com: -0.183D-01 0.227D+00 0.791D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.174D-01 0.216D+00 0.801D+00
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=1.34D-04 MaxDP=5.92D-03 DE=-2.31D-02 OVMax= 1.32D-02
|
|
|
|
Cycle 4 Pass 0 IDiag 1:
|
|
RMSU= 6.30D-05 CP: 9.94D-01 6.65D-01 8.86D-01
|
|
E= -115.098302578490 Delta-E= -0.002749181143 Rises=F Damp=F
|
|
DIIS: error= 7.72D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -115.098302578490 IErMin= 4 ErrMin= 7.72D-04
|
|
ErrMax= 7.72D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 4.42D-03
|
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.72D-03
|
|
Coeff-Com: -0.752D-02 0.320D-01 0.189D+00 0.787D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.746D-02 0.318D-01 0.187D+00 0.788D+00
|
|
Gap= 0.561 Goal= None Shift= 0.000
|
|
RMSDP=2.67D-05 MaxDP=9.29D-04 DE=-2.75D-03 OVMax= 2.77D-03
|
|
|
|
Cycle 5 Pass 0 IDiag 1:
|
|
RMSU= 1.97D-05 CP: 9.94D-01 6.62D-01 9.40D-01 9.54D-01
|
|
E= -115.098388766956 Delta-E= -0.000086188466 Rises=F Damp=F
|
|
DIIS: error= 2.26D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -115.098388766956 IErMin= 5 ErrMin= 2.26D-04
|
|
ErrMax= 2.26D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-06 BMatP= 1.01D-04
|
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.26D-03
|
|
Coeff-Com: 0.124D-02-0.180D-01-0.622D-01 0.229D-01 0.106D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.124D-02-0.179D-01-0.620D-01 0.228D-01 0.106D+01
|
|
Gap= 0.561 Goal= None Shift= 0.000
|
|
RMSDP=1.20D-05 MaxDP=5.09D-04 DE=-8.62D-05 OVMax= 8.87D-04
|
|
|
|
Cycle 6 Pass 0 IDiag 1:
|
|
RMSU= 3.45D-06 CP: 9.95D-01 6.61D-01 9.59D-01 1.08D+00 1.27D+00
|
|
E= -115.098397477280 Delta-E= -0.000008710323 Rises=F Damp=F
|
|
DIIS: error= 4.63D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -115.098397477280 IErMin= 6 ErrMin= 4.63D-05
|
|
ErrMax= 4.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-07 BMatP= 5.92D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.436D-03-0.200D-02-0.935D-02-0.479D-01-0.815D-01 0.114D+01
|
|
Coeff: 0.436D-03-0.200D-02-0.935D-02-0.479D-01-0.815D-01 0.114D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=3.91D-06 MaxDP=1.52D-04 DE=-8.71D-06 OVMax= 3.16D-04
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -115.098398124537 Delta-E= -0.000000647257 Rises=F Damp=F
|
|
DIIS: error= 1.02D-05 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -115.098398124537 IErMin= 1 ErrMin= 1.02D-05
|
|
ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-08 BMatP= 1.14D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=3.91D-06 MaxDP=1.52D-04 DE=-6.47D-07 OVMax= 6.02D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
RMSU= 7.19D-07 CP: 1.00D+00
|
|
E= -115.098398148052 Delta-E= -0.000000023515 Rises=F Damp=F
|
|
DIIS: error= 5.01D-06 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -115.098398148052 IErMin= 2 ErrMin= 5.01D-06
|
|
ErrMax= 5.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-09 BMatP= 1.14D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.319D+00 0.132D+01
|
|
Coeff: -0.319D+00 0.132D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=3.24D-07 MaxDP=1.22D-05 DE=-2.35D-08 OVMax= 3.95D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
RMSU= 1.77D-07 CP: 1.00D+00 1.38D+00
|
|
E= -115.098398153323 Delta-E= -0.000000005271 Rises=F Damp=F
|
|
DIIS: error= 1.74D-06 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -115.098398153323 IErMin= 3 ErrMin= 1.74D-06
|
|
ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-10 BMatP= 2.01D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.253D+00 0.419D+00 0.834D+00
|
|
Coeff: -0.253D+00 0.419D+00 0.834D+00
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=1.22D-07 MaxDP=5.61D-06 DE=-5.27D-09 OVMax= 1.14D-05
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
RMSU= 7.04D-08 CP: 1.00D+00 1.49D+00 1.32D+00
|
|
E= -115.098398153969 Delta-E= -0.000000000646 Rises=F Damp=F
|
|
DIIS: error= 3.69D-07 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -115.098398153969 IErMin= 4 ErrMin= 3.69D-07
|
|
ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-11 BMatP= 4.94D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.275D-01-0.109D+00 0.385D-02 0.108D+01
|
|
Coeff: 0.275D-01-0.109D+00 0.385D-02 0.108D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=2.80D-08 MaxDP=8.74D-07 DE=-6.46D-10 OVMax= 2.80D-06
|
|
|
|
Cycle 11 Pass 1 IDiag 1:
|
|
RMSU= 1.18D-08 CP: 1.00D+00 1.50D+00 1.43D+00 1.23D+00
|
|
E= -115.098398153993 Delta-E= -0.000000000024 Rises=F Damp=F
|
|
DIIS: error= 8.43D-08 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -115.098398153993 IErMin= 5 ErrMin= 8.43D-08
|
|
ErrMax= 8.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-13 BMatP= 1.29D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.594D-02-0.342D-02-0.236D-01-0.116D+00 0.114D+01
|
|
Coeff: 0.594D-02-0.342D-02-0.236D-01-0.116D+00 0.114D+01
|
|
Gap= 0.562 Goal= None Shift= 0.000
|
|
RMSDP=5.64D-09 MaxDP=1.98D-07 DE=-2.39D-11 OVMax= 4.30D-07
|
|
|
|
SCF Done: E(ROHF) = -115.098398154 A.U. after 11 cycles
|
|
NFock= 11 Conv=0.56D-08 -V/T= 2.0013
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 1.149539517990D+02 PE=-3.518484189187D+02 EE= 8.148415098435D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Sun Mar 31 15:53:48 2019, MaxMem= 33554432 cpu: 140.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 2 NOp2=2 NOpUse= 2 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
|
|
Range of M.O.s used for correlation: 1 230
|
|
NBasis= 230 NAE= 9 NBE= 9 NFC= 0 NFV= 0
|
|
NROrb= 230 NOA= 9 NOB= 9 NVA= 221 NVB= 221
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.18189487D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.18189487D+02
|
|
|
|
Singles contribution to E2= -0.5289164985D-13
|
|
Leave Link 801 at Sun Mar 31 15:54:02 2019, MaxMem= 33554432 cpu: 14.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 9 LenV= 31856621
|
|
LASXX= 26759391 LTotXX= 26759391 LenRXX= 53941161
|
|
LTotAB= 27181770 MaxLAS= 65418210 LenRXY= 0
|
|
NonZer= 80700552 LenScr= 122093568 LnRSAI= 65418210
|
|
LnScr1= 100204544 LExtra= 0 Total= 341657483
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 9.
|
|
Complete sort for first half transformation.
|
|
First half transformation complete.
|
|
Complete sort for second half transformation.
|
|
Second half transformation complete.
|
|
ModeAB= 4 MOrb= 9 LenV= 31856621
|
|
LASXX= 26759391 LTotXX= 26759391 LenRXX= 51843301
|
|
LTotAB= 25083910 MaxLAS= 65418210 LenRXY= 0
|
|
NonZer= 78602692 LenScr= 118947840 LnRSAI= 65418210
|
|
LnScr1= 100204544 LExtra= 0 Total= 336413895
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 9.
|
|
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 = 0.1385699948D-01 E2= -0.5584906999D-01
|
|
alpha-beta T2 = 0.8917873679D-01 E2= -0.4064799501D+00
|
|
beta-beta T2 = 0.1385699948D-01 E2= -0.5584906999D-01
|
|
ANorm= 0.1056831460D+01
|
|
E2 = -0.5181780901D+00 EUMP2 = -0.11561657624405D+03
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.11509839815D+03 E(PMP2)= -0.11561657624D+03
|
|
Leave Link 804 at Sun Mar 31 15:56:08 2019, MaxMem= 33554432 cpu: 116.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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.
|
|
Would need an additional 497215588 words for in-memory AO integral storage.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
|
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 234 IRICut= 382 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 234 NMatS0= 0 NMatT0= 81 NMatD0= 234 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
DD1Dir will call FoFJK 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
|
|
MP4(R+Q)= 0.22995782D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 9.0966953D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5087266836
|
|
E3= -0.13368782D-01 EROMP3= -0.11562994503D+03
|
|
E4(SDQ)= -0.30416803D-02 ROMP4(SDQ)= -0.11563298671D+03
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.50855109 E(Corr)= -115.60694924
|
|
NORM(A)= 0.10540385D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
|
|
Norm of the A-vectors is 4.4842616D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5119600579
|
|
DE(Corr)= -0.52165020 E(CORR)= -115.62004836 Delta=-1.31D-02
|
|
NORM(A)= 0.10549344D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
|
|
Norm of the A-vectors is 3.5404511D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5220930083
|
|
DE(Corr)= -0.52427049 E(CORR)= -115.62266864 Delta=-2.62D-03
|
|
NORM(A)= 0.10584719D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
|
|
Norm of the A-vectors is 2.1864436D-01 conv= 1.00D-05.
|
|
RLE energy= -0.5361748552
|
|
DE(Corr)= -0.52796016 E(CORR)= -115.62635831 Delta=-3.69D-03
|
|
NORM(A)= 0.10654506D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
|
|
Norm of the A-vectors is 4.2876905D-02 conv= 1.00D-05.
|
|
RLE energy= -0.5338877161
|
|
DE(Corr)= -0.53508729 E(CORR)= -115.63348545 Delta=-7.13D-03
|
|
NORM(A)= 0.10642976D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
|
|
Norm of the A-vectors is 3.9787723D-03 conv= 1.00D-05.
|
|
RLE energy= -0.5339943358
|
|
DE(Corr)= -0.53393307 E(CORR)= -115.63233122 Delta= 1.15D-03
|
|
NORM(A)= 0.10643679D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
|
|
Norm of the A-vectors is 8.6139892D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5339892803
|
|
DE(Corr)= -0.53398818 E(CORR)= -115.63238634 Delta=-5.51D-05
|
|
NORM(A)= 0.10643705D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
|
|
Norm of the A-vectors is 3.5270387D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5339898691
|
|
DE(Corr)= -0.53399124 E(CORR)= -115.63238939 Delta=-3.06D-06
|
|
NORM(A)= 0.10643693D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
|
|
Norm of the A-vectors is 1.2520591D-04 conv= 1.00D-05.
|
|
RLE energy= -0.5339899862
|
|
DE(Corr)= -0.53398941 E(CORR)= -115.63238756 Delta= 1.83D-06
|
|
NORM(A)= 0.10643696D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
|
|
Norm of the A-vectors is 5.6768018D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5339892583
|
|
DE(Corr)= -0.53398977 E(CORR)= -115.63238792 Delta=-3.58D-07
|
|
NORM(A)= 0.10643694D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
|
|
Norm of the A-vectors is 1.7833943D-05 conv= 1.00D-05.
|
|
RLE energy= -0.5339896202
|
|
DE(Corr)= -0.53398960 E(CORR)= -115.63238775 Delta= 1.70D-07
|
|
NORM(A)= 0.10643695D+01
|
|
Iteration Nr. 12
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 234
|
|
NAB= 81 NAA= 36 NBB= 36 NumPrc= 1.
|
|
Norm of the A-vectors is 6.0979981D-06 conv= 1.00D-05.
|
|
RLE energy= -0.5339896381
|
|
DE(Corr)= -0.53398963 E(CORR)= -115.63238779 Delta=-3.45D-08
|
|
NORM(A)= 0.10643696D+01
|
|
CI/CC converged in 12 iterations to DelEn=-3.45D-08 Conv= 1.00D-07 ErrA1= 6.10D-06 Conv= 1.00D-05
|
|
Largest amplitude= 2.32D-02
|
|
Time for triples= 3245.65 seconds.
|
|
T4(CCSD)= -0.17853180D-01
|
|
T5(CCSD)= 0.55340917D-03
|
|
CCSD(T)= -0.11564968756D+03
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Sun Mar 31 18:03:17 2019, MaxMem= 33554432 cpu: 4747.8
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A') (A') (A') (A') (A') (A") (A') (A') (A")
|
|
Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A')
|
|
(A") (A') (A') (A") (A') (A') (A") (A') (A") (A")
|
|
(A') (A") (A') (A') (A') (A") (A') (A') (A") (A')
|
|
(A") (A') (A') (A') (A") (A') (A') (A') (A") (A')
|
|
(A') (A") (A') (A') (A") (A") (A") (A') (A') (A")
|
|
(A') (A') (A") (A') (A") (A') (A") (A') (A") (A')
|
|
(A") (A') (A") (A') (A') (A") (A') (A') (A") (A')
|
|
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
|
|
(A') (A") (A') (A') (A") (A") (A') (A') (A") (A')
|
|
(A') (A') (A") (A') (A") (A') (A") (A') (A") (A')
|
|
(A') (A') (A") (A") (A') (A') (A') (A") (A') (A")
|
|
(A") (A') (A") (A') (A') (A") (A') (A") (A') (A")
|
|
(A') (A") (A') (A') (A") (A') (A") (A") (A') (A')
|
|
(A") (A') (A') (A') (A") (A") (A") (A') (A') (A')
|
|
(A") (A") (A') (A') (A") (A') (A') (A") (A') (A")
|
|
(A') (A') (A") (A") (A') (A") (A') (A") (A') (A')
|
|
(A') (A') (A") (A') (A") (A') (A') (A") (A") (A')
|
|
(A') (A") (A') (A") (A') (A") (A') (A') (A") (A')
|
|
(A") (A') (A") (A') (A') (A') (A") (A') (A") (A')
|
|
(A") (A') (A') (A") (A') (A") (A") (A") (A') (A')
|
|
(A") (A') (A') (A') (A") (A') (A') (A") (A") (A')
|
|
(A") (A') (A') (A") (A') (A") (A') (A') (A') (A')
|
|
(A')
|
|
The electronic state is 1-A'.
|
|
Alpha occ. eigenvalues -- -20.55560 -11.27153 -1.35791 -0.92268 -0.69117
|
|
Alpha occ. eigenvalues -- -0.61819 -0.59321 -0.50243 -0.45036
|
|
Alpha virt. eigenvalues -- 0.11126 0.15016 0.18966 0.19336 0.23804
|
|
Alpha virt. eigenvalues -- 0.29295 0.30551 0.46076 0.46872 0.48434
|
|
Alpha virt. eigenvalues -- 0.49956 0.51319 0.53396 0.56831 0.57639
|
|
Alpha virt. eigenvalues -- 0.63519 0.67636 0.67773 0.69734 0.82019
|
|
Alpha virt. eigenvalues -- 0.85541 0.88864 0.89374 0.91608 0.96136
|
|
Alpha virt. eigenvalues -- 0.98644 0.99783 1.10123 1.10274 1.14171
|
|
Alpha virt. eigenvalues -- 1.16345 1.17268 1.17755 1.24262 1.44295
|
|
Alpha virt. eigenvalues -- 1.45083 1.49313 1.53585 1.56780 1.63952
|
|
Alpha virt. eigenvalues -- 1.70006 1.74645 1.85787 1.93114 1.93674
|
|
Alpha virt. eigenvalues -- 2.01232 2.03997 2.04809 2.07501 2.11295
|
|
Alpha virt. eigenvalues -- 2.17507 2.19147 2.24338 2.24816 2.33910
|
|
Alpha virt. eigenvalues -- 2.34748 2.37158 2.42764 2.43820 2.48144
|
|
Alpha virt. eigenvalues -- 2.49852 2.54475 2.59085 2.59942 2.63315
|
|
Alpha virt. eigenvalues -- 2.65187 2.67245 2.81159 2.82623 2.82677
|
|
Alpha virt. eigenvalues -- 2.87817 2.93794 2.97458 3.02736 3.08090
|
|
Alpha virt. eigenvalues -- 3.12239 3.16266 3.21838 3.27875 3.32211
|
|
Alpha virt. eigenvalues -- 3.38655 3.38691 3.47315 3.52278 3.53013
|
|
Alpha virt. eigenvalues -- 3.57238 3.66156 3.74658 3.77217 3.81040
|
|
Alpha virt. eigenvalues -- 3.89429 3.97851 4.06656 4.11497 4.21843
|
|
Alpha virt. eigenvalues -- 4.24766 4.26402 4.40713 4.41087 4.41179
|
|
Alpha virt. eigenvalues -- 4.52156 4.64932 4.71944 4.94199 4.98995
|
|
Alpha virt. eigenvalues -- 5.15239 5.38092 5.60823 5.68526 5.71776
|
|
Alpha virt. eigenvalues -- 5.82944 5.84848 5.94068 5.97574 6.03855
|
|
Alpha virt. eigenvalues -- 6.12593 6.13716 6.24177 6.30418 6.36446
|
|
Alpha virt. eigenvalues -- 6.40355 6.41291 6.41587 6.44041 6.47941
|
|
Alpha virt. eigenvalues -- 6.48485 6.48561 6.51128 6.54951 6.67254
|
|
Alpha virt. eigenvalues -- 6.67771 6.70233 6.95210 7.01902 7.07571
|
|
Alpha virt. eigenvalues -- 7.08533 7.13135 7.17415 7.21094 7.25486
|
|
Alpha virt. eigenvalues -- 7.34419 7.44453 7.54378 7.57717 7.63030
|
|
Alpha virt. eigenvalues -- 7.67349 7.71435 7.74831 7.81436 7.87869
|
|
Alpha virt. eigenvalues -- 7.95343 7.95830 7.95993 8.05358 8.12851
|
|
Alpha virt. eigenvalues -- 8.18422 8.19033 8.23401 8.24468 8.28374
|
|
Alpha virt. eigenvalues -- 8.38635 8.41069 8.46326 8.55047 8.59316
|
|
Alpha virt. eigenvalues -- 8.65320 8.67879 8.72024 8.74611 8.76912
|
|
Alpha virt. eigenvalues -- 8.85610 8.88474 8.94119 8.97561 8.99659
|
|
Alpha virt. eigenvalues -- 9.15716 9.17056 9.22380 9.25590 9.30351
|
|
Alpha virt. eigenvalues -- 9.33570 9.41646 9.82525 9.86657 10.03396
|
|
Alpha virt. eigenvalues -- 10.11219 10.13533 10.20522 10.29247 10.36609
|
|
Alpha virt. eigenvalues -- 10.43465 10.45468 10.50230 10.51417 10.68422
|
|
Alpha virt. eigenvalues -- 10.76965 10.92186 11.00470 11.05859 11.27490
|
|
Alpha virt. eigenvalues -- 11.48047 11.60952 11.67818 11.90502 11.99468
|
|
Alpha virt. eigenvalues -- 12.02746 12.36945 12.38193 12.52626 12.65464
|
|
Alpha virt. eigenvalues -- 12.75370 12.90190 12.97898 13.19084 13.50163
|
|
Alpha virt. eigenvalues -- 14.46479 14.47131 14.65362 16.70542 26.73958
|
|
Alpha virt. eigenvalues -- 44.02914
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
O O O O O
|
|
Eigenvalues -- -20.55560 -11.27153 -1.35791 -0.92268 -0.69117
|
|
1 1 C 1S -0.00001 0.62659 -0.04016 -0.10330 -0.01306
|
|
2 2S 0.00002 -0.40713 0.06319 0.16711 0.02139
|
|
3 3S -0.00015 0.01973 0.06834 0.18617 0.02594
|
|
4 4S 0.00015 -0.00837 0.13346 0.39012 0.04668
|
|
5 5S -0.00106 -0.00103 0.00899 0.08996 0.01849
|
|
6 6PX -0.00001 0.00011 0.00110 -0.00439 0.04976
|
|
7 6PY 0.00000 -0.00096 -0.02405 0.01732 0.05017
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00013 -0.00009 0.00214 -0.00841 0.09711
|
|
10 7PY -0.00015 0.00057 -0.05034 0.03184 0.09956
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.00044 0.00005 -0.00088 -0.00813 0.12273
|
|
13 8PY -0.00039 -0.00042 -0.03650 0.03548 0.10932
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00004 -0.00003 -0.00113 0.00257 0.03824
|
|
16 9PY 0.00015 -0.00004 -0.00237 0.01307 0.03134
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00002 -0.00002 -0.00211 0.00080 0.00421
|
|
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 -0.00003 -0.00344 0.00171 0.00279
|
|
22 10D-2 -0.00003 0.00001 -0.00037 0.00045 -0.00048
|
|
23 11D 0 -0.00015 0.00011 -0.00612 0.00160 0.01281
|
|
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 -0.00022 0.00032 -0.01062 0.00321 0.01058
|
|
27 11D-2 0.00016 -0.00007 -0.00057 0.00225 -0.00397
|
|
28 12D 0 -0.00039 -0.00003 -0.00351 0.00000 0.01452
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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31 12D+2 0.00005 -0.00006 -0.00425 0.00783 0.00844
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32 12D-2 0.00030 -0.00006 -0.00144 -0.00047 0.00163
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33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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34 13F+1 -0.00001 0.00020 0.00041 0.00200 0.00030
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35 13F-1 0.00001 0.00017 0.00152 0.00144 -0.00042
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36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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38 13F+3 0.00000 -0.00009 -0.00038 -0.00043 -0.00151
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39 13F-3 0.00001 0.00018 0.00198 0.00163 -0.00149
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40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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41 14F+1 0.00003 -0.00005 0.00187 0.00484 -0.00022
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42 14F-1 0.00011 -0.00015 0.00504 0.00528 -0.00142
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43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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45 14F+3 0.00009 0.00002 -0.00110 -0.00208 -0.00353
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46 14F-3 0.00009 -0.00011 0.00423 0.00501 -0.00406
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47 15G 0 0.00000 0.00001 0.00062 0.00032 -0.00066
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48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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50 15G+2 -0.00001 -0.00001 0.00075 0.00036 -0.00073
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51 15G-2 0.00000 0.00008 0.00058 0.00095 0.00065
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52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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54 15G+4 0.00002 0.00000 0.00111 0.00084 -0.00125
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55 15G-4 -0.00003 -0.00004 -0.00004 -0.00056 0.00132
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56 2 O 1S 0.58631 -0.00008 -0.11533 0.03268 0.02248
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57 2S -0.44720 0.00008 0.20409 -0.05891 -0.04062
|
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58 3S 0.01896 -0.00008 0.23452 -0.07212 -0.04822
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59 4S -0.00464 0.00064 0.48371 -0.14160 -0.11764
|
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60 5S 0.00121 0.00131 0.20745 -0.08453 -0.12519
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61 6PX 0.00134 0.00000 0.01564 -0.02256 0.10906
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62 6PY 0.00096 0.00010 0.01300 0.05004 -0.05082
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63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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64 7PX -0.00032 0.00002 0.03164 -0.04220 0.19973
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65 7PY -0.00023 0.00011 0.02467 0.09163 -0.09386
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66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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67 8PX -0.00059 0.00011 0.04061 -0.04865 0.23839
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68 8PY 0.00010 0.00072 0.03859 0.10879 -0.11636
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69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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70 9PX -0.00009 0.00009 0.00493 -0.00971 0.09106
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71 9PY 0.00050 0.00039 0.00847 0.03737 -0.03184
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72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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73 10D 0 -0.00009 0.00000 -0.00054 -0.00012 -0.00111
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74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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76 10D+2 0.00002 0.00000 0.00032 -0.00199 0.00310
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77 10D-2 -0.00004 0.00000 -0.00020 0.00074 -0.00056
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78 11D 0 0.00028 -0.00007 -0.00658 -0.00082 -0.00223
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79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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81 11D+2 -0.00003 -0.00009 -0.00120 -0.00839 0.01303
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82 11D-2 0.00009 0.00000 -0.00214 0.00278 0.00032
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83 12D 0 0.00024 -0.00017 -0.00680 -0.00142 -0.00224
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84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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86 12D+2 -0.00028 -0.00025 -0.00464 -0.00973 0.01566
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87 12D-2 0.00056 -0.00013 0.00058 0.00359 0.00300
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88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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89 13F+1 -0.00002 0.00000 -0.00047 0.00040 -0.00100
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90 13F-1 -0.00001 0.00000 -0.00009 -0.00054 0.00060
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91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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93 13F+3 0.00004 0.00000 0.00042 -0.00009 0.00009
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94 13F-3 -0.00006 0.00000 -0.00077 0.00007 -0.00055
|
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95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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96 14F+1 0.00007 0.00001 -0.00137 0.00081 -0.00264
|
|
97 14F-1 -0.00002 -0.00004 -0.00243 -0.00184 0.00240
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98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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100 14F+3 -0.00017 0.00000 0.00040 0.00035 -0.00257
|
|
101 14F-3 0.00014 -0.00011 -0.00397 -0.00055 0.00062
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102 15G 0 -0.00001 0.00002 0.00037 0.00004 0.00000
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103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
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104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
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105 15G+2 0.00001 0.00003 0.00023 0.00023 -0.00039
|
|
106 15G-2 -0.00001 0.00000 0.00002 -0.00005 -0.00004
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107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
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108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
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109 15G+4 -0.00001 0.00003 0.00055 0.00020 -0.00040
|
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110 15G-4 0.00000 -0.00001 -0.00022 0.00024 -0.00070
|
|
111 3 H 1S 0.00000 0.00012 0.00528 0.03287 -0.00989
|
|
112 2S -0.00005 0.00015 0.01176 0.08042 -0.02661
|
|
113 3S -0.00005 0.00184 0.00183 0.08640 -0.01591
|
|
114 4S 0.00014 0.00006 0.00035 0.01136 -0.00379
|
|
115 5PX -0.00001 0.00004 0.00070 0.00325 -0.00030
|
|
116 5PY -0.00001 -0.00001 -0.00035 -0.00073 0.00080
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
118 6PX 0.00003 -0.00009 0.00089 0.00948 -0.00151
|
|
119 6PY 0.00001 0.00000 -0.00150 -0.00247 0.00584
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
121 7PX 0.00006 0.00071 -0.00277 0.00602 0.00510
|
|
122 7PY 0.00021 -0.00022 0.00190 -0.00080 0.00217
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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124 8D 0 -0.00001 -0.00002 -0.00014 -0.00043 0.00023
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125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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127 8D+2 -0.00002 0.00001 -0.00003 0.00068 0.00011
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128 8D-2 0.00000 -0.00002 -0.00014 -0.00033 0.00040
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129 9D 0 0.00002 0.00005 -0.00002 -0.00139 0.00067
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130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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132 9D+2 0.00012 -0.00006 0.00009 0.00148 0.00128
|
|
133 9D-2 0.00001 0.00001 -0.00023 -0.00103 0.00204
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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|
135 10F+1 -0.00001 -0.00002 -0.00009 -0.00024 0.00027
|
|
136 10F-1 -0.00001 0.00002 -0.00001 0.00001 -0.00014
|
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137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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139 10F+3 0.00002 0.00000 -0.00010 0.00011 0.00038
|
|
140 10F-3 -0.00002 -0.00004 0.00001 -0.00004 0.00002
|
|
141 4 H 1S -0.00002 0.00000 0.03228 -0.02540 0.04923
|
|
142 2S 0.00104 -0.00011 0.07813 -0.06441 0.12975
|
|
143 3S 0.00091 -0.00031 0.04485 -0.06706 0.19187
|
|
144 4S 0.00000 0.00003 0.00276 -0.00922 0.03074
|
|
145 5PX 0.00001 0.00000 -0.00582 0.00391 -0.00557
|
|
146 5PY 0.00001 -0.00002 0.00238 -0.00042 0.00171
|
|
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
148 6PX -0.00066 0.00008 -0.00947 0.00906 -0.01316
|
|
149 6PY 0.00016 0.00005 0.00408 -0.00031 0.00572
|
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150 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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151 7PX -0.00042 0.00015 -0.00473 0.00886 -0.02096
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152 7PY 0.00002 0.00004 0.00198 -0.00106 0.01051
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153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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154 8D 0 -0.00001 0.00001 -0.00122 0.00067 -0.00103
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155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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156 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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157 8D+2 0.00002 0.00001 0.00123 -0.00134 0.00161
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158 8D-2 -0.00004 0.00001 -0.00131 0.00034 -0.00118
|
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159 9D 0 -0.00008 -0.00002 0.00009 0.00126 -0.00300
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160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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161 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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162 9D+2 0.00016 -0.00011 0.00083 -0.00187 0.00212
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163 9D-2 -0.00006 -0.00003 -0.00030 0.00122 -0.00324
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164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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165 10F+1 -0.00001 0.00000 0.00034 -0.00031 0.00042
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166 10F-1 -0.00001 -0.00001 -0.00010 0.00012 -0.00026
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167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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169 10F+3 0.00002 0.00002 -0.00012 0.00036 -0.00031
|
|
170 10F-3 0.00003 -0.00002 0.00034 -0.00028 0.00081
|
|
171 5 H 1S 0.00000 0.00011 0.00517 0.03113 0.02498
|
|
172 2S -0.00002 0.00021 0.00982 0.07579 0.06642
|
|
173 3S 0.00037 0.00194 0.00870 0.08556 0.07717
|
|
174 4S 0.00006 0.00008 0.00167 0.00852 0.01479
|
|
175 5PX 0.00000 -0.00001 -0.00033 -0.00154 -0.00028
|
|
176 5PY 0.00000 -0.00001 -0.00033 -0.00099 -0.00037
|
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177 5PZ 0.00000 -0.00003 -0.00053 -0.00270 -0.00190
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178 6PX 0.00002 0.00000 0.00013 -0.00375 -0.00153
|
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179 6PY -0.00002 0.00001 -0.00163 -0.00295 -0.00181
|
|
180 6PZ -0.00001 0.00002 -0.00050 -0.00710 -0.00732
|
|
181 7PX -0.00017 -0.00033 0.00048 -0.00336 0.00018
|
|
182 7PY -0.00009 -0.00029 0.00019 -0.00214 0.00108
|
|
183 7PZ 0.00004 -0.00065 -0.00014 -0.00426 -0.00369
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184 8D 0 0.00000 0.00001 -0.00001 0.00048 0.00058
|
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185 8D+1 0.00000 0.00002 0.00006 0.00054 0.00027
|
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186 8D-1 0.00001 0.00002 0.00009 0.00038 0.00032
|
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187 8D+2 -0.00001 0.00000 -0.00006 0.00014 -0.00008
|
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188 8D-2 0.00000 0.00001 0.00001 0.00021 0.00010
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|
189 9D 0 -0.00002 -0.00002 0.00018 0.00064 0.00103
|
|
190 9D+1 0.00001 -0.00003 -0.00001 0.00122 0.00069
|
|
191 9D-1 0.00000 -0.00001 0.00052 0.00102 0.00057
|
|
192 9D+2 0.00001 0.00001 -0.00051 -0.00027 0.00041
|
|
193 9D-2 0.00002 -0.00001 0.00036 0.00060 -0.00037
|
|
194 10F 0 0.00000 0.00000 0.00003 -0.00002 -0.00015
|
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195 10F+1 0.00000 -0.00001 -0.00004 -0.00017 -0.00017
|
|
196 10F-1 0.00000 -0.00003 0.00003 -0.00008 -0.00017
|
|
197 10F+2 0.00001 0.00001 0.00011 -0.00002 0.00001
|
|
198 10F-2 0.00000 -0.00003 -0.00003 -0.00009 -0.00004
|
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199 10F+3 0.00000 0.00001 0.00010 0.00004 -0.00005
|
|
200 10F-3 -0.00001 0.00000 0.00008 -0.00003 -0.00002
|
|
201 6 H 1S 0.00000 0.00011 0.00517 0.03113 0.02498
|
|
202 2S -0.00002 0.00021 0.00982 0.07579 0.06642
|
|
203 3S 0.00037 0.00194 0.00870 0.08556 0.07717
|
|
204 4S 0.00006 0.00008 0.00167 0.00852 0.01479
|
|
205 5PX 0.00000 -0.00001 -0.00033 -0.00154 -0.00028
|
|
206 5PY 0.00000 -0.00001 -0.00033 -0.00099 -0.00037
|
|
207 5PZ 0.00000 0.00003 0.00053 0.00270 0.00190
|
|
208 6PX 0.00002 0.00000 0.00013 -0.00375 -0.00153
|
|
209 6PY -0.00002 0.00001 -0.00163 -0.00295 -0.00181
|
|
210 6PZ 0.00001 -0.00002 0.00050 0.00710 0.00732
|
|
211 7PX -0.00017 -0.00033 0.00048 -0.00336 0.00018
|
|
212 7PY -0.00009 -0.00029 0.00019 -0.00214 0.00108
|
|
213 7PZ -0.00004 0.00065 0.00014 0.00426 0.00369
|
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214 8D 0 0.00000 0.00001 -0.00001 0.00048 0.00058
|
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215 8D+1 0.00000 -0.00002 -0.00006 -0.00054 -0.00027
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|
216 8D-1 -0.00001 -0.00002 -0.00009 -0.00038 -0.00032
|
|
217 8D+2 -0.00001 0.00000 -0.00006 0.00014 -0.00008
|
|
218 8D-2 0.00000 0.00001 0.00001 0.00021 0.00010
|
|
219 9D 0 -0.00002 -0.00002 0.00018 0.00064 0.00103
|
|
220 9D+1 -0.00001 0.00003 0.00001 -0.00122 -0.00069
|
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221 9D-1 0.00000 0.00001 -0.00052 -0.00102 -0.00057
|
|
222 9D+2 0.00001 0.00001 -0.00051 -0.00027 0.00041
|
|
223 9D-2 0.00002 -0.00001 0.00036 0.00060 -0.00037
|
|
224 10F 0 0.00000 0.00000 -0.00003 0.00002 0.00015
|
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225 10F+1 0.00000 -0.00001 -0.00004 -0.00017 -0.00017
|
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226 10F-1 0.00000 -0.00003 0.00003 -0.00008 -0.00017
|
|
227 10F+2 -0.00001 -0.00001 -0.00011 0.00002 -0.00001
|
|
228 10F-2 0.00000 0.00003 0.00003 0.00009 0.00004
|
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229 10F+3 0.00000 0.00001 0.00010 0.00004 -0.00005
|
|
230 10F-3 -0.00001 0.00000 0.00008 -0.00003 -0.00002
|
|
6 7 8 9 10
|
|
O O O O V
|
|
Eigenvalues -- -0.61819 -0.59321 -0.50243 -0.45036 0.11126
|
|
1 1 C 1S 0.00000 -0.00027 -0.00450 0.00000 -0.02846
|
|
2 2S 0.00000 0.00074 0.00789 0.00000 0.04646
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|
3 3S 0.00000 0.00360 0.01698 0.00000 -0.14953
|
|
4 4S 0.00000 -0.00812 -0.00611 0.00000 1.54941
|
|
5 5S 0.00000 -0.03342 -0.06262 0.00000 5.16292
|
|
6 6PX 0.00000 0.06472 -0.08320 0.00000 0.00615
|
|
7 6PY 0.00000 -0.07052 -0.02739 0.00000 0.02525
|
|
8 6PZ 0.09574 0.00000 0.00000 -0.06403 0.00000
|
|
9 7PX 0.00000 0.12681 -0.16085 0.00000 0.02120
|
|
10 7PY 0.00000 -0.14077 -0.05699 0.00000 0.07796
|
|
11 7PZ 0.18539 0.00000 0.00000 -0.12431 0.00000
|
|
12 8PX 0.00000 0.15782 -0.16356 0.00000 -0.05150
|
|
13 8PY 0.00000 -0.15113 -0.03091 0.00000 0.39628
|
|
14 8PZ 0.22390 0.00000 0.00000 -0.08022 0.00000
|
|
15 9PX 0.00000 0.06295 -0.04657 0.00000 0.11380
|
|
16 9PY 0.00000 -0.03271 0.01831 0.00000 0.31832
|
|
17 9PZ 0.06289 0.00000 0.00000 -0.01090 0.00000
|
|
18 10D 0 0.00000 -0.00061 -0.00535 0.00000 0.00175
|
|
19 10D+1 0.00435 0.00000 0.00000 -0.00423 0.00000
|
|
20 10D-1 0.00158 0.00000 0.00000 -0.00749 0.00000
|
|
21 10D+2 0.00000 -0.00722 0.00122 0.00000 0.00039
|
|
22 10D-2 0.00000 0.00081 -0.00587 0.00000 0.00006
|
|
23 11D 0 0.00000 -0.00261 -0.01185 0.00000 0.00453
|
|
24 11D+1 0.01140 0.00000 0.00000 -0.00769 0.00000
|
|
25 11D-1 -0.00016 0.00000 0.00000 -0.01852 0.00000
|
|
26 11D+2 0.00000 -0.02197 0.00530 0.00000 0.01403
|
|
27 11D-2 0.00000 0.00129 -0.01468 0.00000 0.00195
|
|
28 12D 0 0.00000 -0.00212 -0.00095 0.00000 -0.04095
|
|
29 12D+1 0.01825 0.00000 0.00000 0.00895 0.00000
|
|
30 12D-1 0.00983 0.00000 0.00000 0.00478 0.00000
|
|
31 12D+2 0.00000 -0.01508 0.01159 0.00000 0.06806
|
|
32 12D-2 0.00000 0.00380 -0.01075 0.00000 0.01030
|
|
33 13F 0 -0.00077 0.00000 0.00000 -0.00145 0.00000
|
|
34 13F+1 0.00000 -0.00084 -0.00056 0.00000 0.00399
|
|
35 13F-1 0.00000 0.00181 -0.00034 0.00000 0.00143
|
|
36 13F+2 -0.00118 0.00000 0.00000 -0.00171 0.00000
|
|
37 13F-2 0.00080 0.00000 0.00000 -0.00089 0.00000
|
|
38 13F+3 0.00000 -0.00011 -0.00144 0.00000 -0.00063
|
|
39 13F-3 0.00000 0.00149 0.00077 0.00000 0.00039
|
|
40 14F 0 -0.00376 0.00000 0.00000 -0.00297 0.00000
|
|
41 14F+1 0.00000 -0.00290 -0.00160 0.00000 0.05592
|
|
42 14F-1 0.00000 0.00220 -0.00095 0.00000 0.04477
|
|
43 14F+2 -0.00276 0.00000 0.00000 -0.00484 0.00000
|
|
44 14F-2 0.00099 0.00000 0.00000 0.00405 0.00000
|
|
45 14F+3 0.00000 -0.00200 -0.00262 0.00000 -0.03470
|
|
46 14F-3 0.00000 0.00095 -0.00262 0.00000 0.07763
|
|
47 15G 0 0.00000 0.00049 0.00024 0.00000 0.00138
|
|
48 15G+1 0.00034 0.00000 0.00000 -0.00024 0.00000
|
|
49 15G-1 0.00145 0.00000 0.00000 0.00111 0.00000
|
|
50 15G+2 0.00000 0.00129 -0.00027 0.00000 0.00100
|
|
51 15G-2 0.00000 0.00026 0.00006 0.00000 0.00681
|
|
52 15G+3 -0.00032 0.00000 0.00000 -0.00024 0.00000
|
|
53 15G-3 0.00122 0.00000 0.00000 0.00099 0.00000
|
|
54 15G+4 0.00000 0.00132 0.00008 0.00000 0.00524
|
|
55 15G-4 0.00000 0.00097 0.00056 0.00000 -0.00276
|
|
56 2 O 1S 0.00000 0.01577 0.02490 0.00000 -0.01473
|
|
57 2S 0.00000 -0.02931 -0.04582 0.00000 0.02870
|
|
58 3S 0.00000 -0.04146 -0.06036 0.00000 0.04782
|
|
59 4S 0.00000 -0.07311 -0.12473 0.00000 0.06626
|
|
60 5S 0.00000 -0.07130 -0.08535 0.00000 0.18869
|
|
61 6PX 0.00000 0.03553 0.09735 0.00000 0.02386
|
|
62 6PY 0.00000 0.11383 0.05177 0.00000 -0.01571
|
|
63 6PZ 0.09908 0.00000 0.00000 0.14953 0.00000
|
|
64 7PX 0.00000 0.06438 0.17803 0.00000 0.03207
|
|
65 7PY 0.00000 0.20708 0.09198 0.00000 -0.01807
|
|
66 7PZ 0.18009 0.00000 0.00000 0.27274 0.00000
|
|
67 8PX 0.00000 0.08518 0.22524 0.00000 0.13138
|
|
68 8PY 0.00000 0.27061 0.13225 0.00000 -0.12468
|
|
69 8PZ 0.23188 0.00000 0.00000 0.35088 0.00000
|
|
70 9PX 0.00000 0.04560 0.14677 0.00000 0.46896
|
|
71 9PY 0.00000 0.14818 0.11965 0.00000 -0.55627
|
|
72 9PZ 0.12641 0.00000 0.00000 0.26483 0.00000
|
|
73 10D 0 0.00000 -0.00092 -0.00164 0.00000 -0.00087
|
|
74 10D+1 0.00085 0.00000 0.00000 0.00130 0.00000
|
|
75 10D-1 0.00109 0.00000 0.00000 0.00031 0.00000
|
|
76 10D+2 0.00000 -0.00161 0.00097 0.00000 -0.00023
|
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77 10D-2 0.00000 0.00180 -0.00032 0.00000 -0.00004
|
|
78 11D 0 0.00000 -0.00522 -0.00630 0.00000 0.00381
|
|
79 11D+1 0.00389 0.00000 0.00000 0.00494 0.00000
|
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80 11D-1 0.00745 0.00000 0.00000 0.00079 0.00000
|
|
81 11D+2 0.00000 -0.00835 0.00354 0.00000 -0.00109
|
|
82 11D-2 0.00000 0.00870 -0.00206 0.00000 0.00266
|
|
83 12D 0 0.00000 -0.01113 -0.01469 0.00000 -0.00449
|
|
84 12D+1 0.00483 0.00000 0.00000 0.00897 0.00000
|
|
85 12D-1 0.01082 0.00000 0.00000 0.00874 0.00000
|
|
86 12D+2 0.00000 -0.01680 -0.00407 0.00000 0.12170
|
|
87 12D-2 0.00000 0.01416 0.00591 0.00000 -0.00391
|
|
88 13F 0 -0.00088 0.00000 0.00000 -0.00074 0.00000
|
|
89 13F+1 0.00000 -0.00006 -0.00067 0.00000 0.00034
|
|
90 13F-1 0.00000 -0.00073 -0.00010 0.00000 -0.00019
|
|
91 13F+2 -0.00030 0.00000 0.00000 0.00027 0.00000
|
|
92 13F-2 -0.00020 0.00000 0.00000 -0.00045 0.00000
|
|
93 13F+3 0.00000 0.00001 0.00079 0.00000 -0.00116
|
|
94 13F-3 0.00000 -0.00028 -0.00061 0.00000 -0.00065
|
|
95 14F 0 -0.00349 0.00000 0.00000 -0.00337 0.00000
|
|
96 14F+1 0.00000 -0.00085 -0.00152 0.00000 -0.00535
|
|
97 14F-1 0.00000 -0.00429 -0.00250 0.00000 0.00416
|
|
98 14F+2 -0.00228 0.00000 0.00000 -0.00081 0.00000
|
|
99 14F-2 -0.00033 0.00000 0.00000 -0.00091 0.00000
|
|
100 14F+3 0.00000 -0.00117 0.00092 0.00000 0.01248
|
|
101 14F-3 0.00000 -0.00303 -0.00256 0.00000 0.01086
|
|
102 15G 0 0.00000 0.00030 0.00030 0.00000 0.00036
|
|
103 15G+1 -0.00013 0.00000 0.00000 -0.00016 0.00000
|
|
104 15G-1 -0.00049 0.00000 0.00000 -0.00019 0.00000
|
|
105 15G+2 0.00000 0.00038 0.00007 0.00000 -0.00144
|
|
106 15G-2 0.00000 -0.00024 0.00002 0.00000 -0.00006
|
|
107 15G+3 -0.00001 0.00000 0.00000 0.00007 0.00000
|
|
108 15G-3 -0.00044 0.00000 0.00000 -0.00027 0.00000
|
|
109 15G+4 0.00000 0.00062 0.00041 0.00000 0.00089
|
|
110 15G-4 0.00000 -0.00022 -0.00015 0.00000 0.00009
|
|
111 3 H 1S 0.00000 -0.04568 0.04612 0.00000 0.00358
|
|
112 2S 0.00000 -0.12240 0.12382 0.00000 -0.03485
|
|
113 3S 0.00000 -0.14747 0.22574 0.00000 -1.04108
|
|
114 4S 0.00000 -0.03890 0.08264 0.00000 -1.06477
|
|
115 5PX 0.00000 -0.00320 0.00196 0.00000 0.00394
|
|
116 5PY 0.00000 0.00029 -0.00115 0.00000 -0.00031
|
|
117 5PZ 0.00159 0.00000 0.00000 -0.00134 0.00000
|
|
118 6PX 0.00000 -0.01066 0.01405 0.00000 -0.04083
|
|
119 6PY 0.00000 0.00190 -0.00569 0.00000 0.01377
|
|
120 6PZ 0.00402 0.00000 0.00000 -0.00190 0.00000
|
|
121 7PX 0.00000 -0.00347 0.02045 0.00000 -0.41393
|
|
122 7PY 0.00000 -0.00302 -0.00759 0.00000 0.10275
|
|
123 7PZ 0.00744 0.00000 0.00000 -0.01372 0.00000
|
|
124 8D 0 0.00000 0.00057 -0.00060 0.00000 -0.00049
|
|
125 8D+1 0.00060 0.00000 0.00000 -0.00021 0.00000
|
|
126 8D-1 -0.00006 0.00000 0.00000 0.00017 0.00000
|
|
127 8D+2 0.00000 -0.00094 0.00067 0.00000 0.00166
|
|
128 8D-2 0.00000 0.00043 -0.00074 0.00000 0.00016
|
|
129 9D 0 0.00000 0.00026 -0.00214 0.00000 0.01879
|
|
130 9D+1 0.00106 0.00000 0.00000 -0.00246 0.00000
|
|
131 9D-1 -0.00085 0.00000 0.00000 -0.00072 0.00000
|
|
132 9D+2 0.00000 -0.00152 0.00336 0.00000 -0.03543
|
|
133 9D-2 0.00000 0.00013 -0.00252 0.00000 0.01766
|
|
134 10F 0 -0.00021 0.00000 0.00000 0.00017 0.00000
|
|
135 10F+1 0.00000 0.00016 -0.00043 0.00000 0.00102
|
|
136 10F-1 0.00000 0.00006 0.00005 0.00000 0.00018
|
|
137 10F+2 0.00019 0.00000 0.00000 -0.00030 0.00000
|
|
138 10F-2 -0.00013 0.00000 0.00000 0.00003 0.00000
|
|
139 10F+3 0.00000 -0.00036 0.00033 0.00000 -0.00118
|
|
140 10F-3 0.00000 0.00032 -0.00055 0.00000 0.00233
|
|
141 4 H 1S 0.00000 -0.00848 0.03061 0.00000 0.00026
|
|
142 2S 0.00000 -0.02234 0.08501 0.00000 -0.04516
|
|
143 3S 0.00000 -0.02199 0.10729 0.00000 -0.42071
|
|
144 4S 0.00000 -0.02301 0.03463 0.00000 -1.17659
|
|
145 5PX 0.00000 0.00196 -0.00242 0.00000 0.00102
|
|
146 5PY 0.00000 0.00223 0.00265 0.00000 0.00040
|
|
147 5PZ 0.00220 0.00000 0.00000 0.00364 0.00000
|
|
148 6PX 0.00000 0.00586 -0.00493 0.00000 -0.01100
|
|
149 6PY 0.00000 0.00773 0.00637 0.00000 -0.00759
|
|
150 6PZ 0.00742 0.00000 0.00000 0.01054 0.00000
|
|
151 7PX 0.00000 0.00742 0.00381 0.00000 0.20936
|
|
152 7PY 0.00000 0.01068 0.00475 0.00000 -0.14405
|
|
153 7PZ 0.01469 0.00000 0.00000 0.02346 0.00000
|
|
154 8D 0 0.00000 0.00011 -0.00065 0.00000 -0.00240
|
|
155 8D+1 -0.00099 0.00000 0.00000 -0.00159 0.00000
|
|
156 8D-1 0.00039 0.00000 0.00000 0.00065 0.00000
|
|
157 8D+2 0.00000 -0.00125 0.00029 0.00000 0.00025
|
|
158 8D-2 0.00000 -0.00097 -0.00143 0.00000 -0.00024
|
|
159 9D 0 0.00000 0.00101 -0.00001 0.00000 0.01383
|
|
160 9D+1 -0.00297 0.00000 0.00000 -0.00483 0.00000
|
|
161 9D-1 0.00149 0.00000 0.00000 0.00045 0.00000
|
|
162 9D+2 0.00000 -0.00267 -0.00038 0.00000 0.00927
|
|
163 9D-2 0.00000 -0.00126 -0.00090 0.00000 0.02295
|
|
164 10F 0 -0.00043 0.00000 0.00000 -0.00073 0.00000
|
|
165 10F+1 0.00000 -0.00015 0.00001 0.00000 0.00134
|
|
166 10F-1 0.00000 -0.00015 -0.00008 0.00000 0.00097
|
|
167 10F+2 0.00038 0.00000 0.00000 0.00081 0.00000
|
|
168 10F-2 -0.00042 0.00000 0.00000 -0.00051 0.00000
|
|
169 10F+3 0.00000 0.00072 0.00026 0.00000 -0.00389
|
|
170 10F-3 0.00000 0.00030 0.00026 0.00000 -0.00093
|
|
171 5 H 1S 0.04036 -0.00001 -0.02805 -0.03697 0.00390
|
|
172 2S 0.10690 0.00078 -0.07546 -0.10171 0.00058
|
|
173 3S 0.13364 -0.00221 -0.12780 -0.24130 -0.94696
|
|
174 4S 0.04601 -0.00204 -0.05528 -0.09436 -1.49492
|
|
175 5PX -0.00149 0.00094 -0.00046 0.00109 -0.00156
|
|
176 5PY -0.00139 -0.00079 0.00042 0.00068 -0.00008
|
|
177 5PZ -0.00152 -0.00001 0.00195 0.00079 -0.00294
|
|
178 6PX -0.00698 0.00313 0.00060 0.00700 0.00866
|
|
179 6PY -0.00701 -0.00420 0.00191 0.00473 0.00675
|
|
180 6PZ -0.00738 -0.00070 0.00743 0.01040 0.01787
|
|
181 7PX -0.00378 0.00268 -0.00400 0.02053 0.18274
|
|
182 7PY -0.00446 -0.00458 0.00150 0.00896 0.17717
|
|
183 7PZ -0.00201 0.00312 0.01610 0.02610 0.40908
|
|
184 8D 0 0.00012 0.00014 -0.00059 -0.00028 0.00208
|
|
185 8D+1 0.00072 -0.00030 -0.00021 -0.00057 0.00174
|
|
186 8D-1 0.00058 0.00027 -0.00037 -0.00054 0.00173
|
|
187 8D+2 -0.00001 -0.00036 0.00014 0.00001 0.00013
|
|
188 8D-2 0.00041 0.00001 -0.00011 -0.00044 0.00047
|
|
189 9D 0 0.00026 -0.00083 -0.00300 -0.00230 -0.03077
|
|
190 9D+1 0.00183 -0.00054 -0.00042 -0.00392 -0.02865
|
|
191 9D-1 0.00209 0.00144 -0.00062 -0.00185 -0.02872
|
|
192 9D+2 -0.00022 -0.00156 -0.00003 -0.00189 -0.00172
|
|
193 9D-2 0.00164 0.00034 0.00023 -0.00062 -0.01303
|
|
194 10F 0 0.00018 0.00008 0.00042 0.00007 0.00089
|
|
195 10F+1 -0.00037 0.00005 0.00024 0.00040 0.00191
|
|
196 10F-1 -0.00016 0.00001 0.00028 0.00036 0.00213
|
|
197 10F+2 0.00006 0.00035 -0.00001 0.00027 0.00006
|
|
198 10F-2 -0.00034 -0.00001 0.00002 0.00025 0.00215
|
|
199 10F+3 0.00019 0.00017 -0.00004 0.00008 -0.00059
|
|
200 10F-3 -0.00006 0.00022 0.00011 0.00032 0.00056
|
|
201 6 H 1S -0.04036 -0.00001 -0.02805 0.03697 0.00390
|
|
202 2S -0.10690 0.00078 -0.07546 0.10171 0.00058
|
|
203 3S -0.13364 -0.00221 -0.12780 0.24130 -0.94696
|
|
204 4S -0.04601 -0.00204 -0.05528 0.09436 -1.49492
|
|
205 5PX 0.00149 0.00094 -0.00046 -0.00109 -0.00156
|
|
206 5PY 0.00139 -0.00079 0.00042 -0.00068 -0.00008
|
|
207 5PZ -0.00152 0.00001 -0.00195 0.00079 0.00294
|
|
208 6PX 0.00698 0.00313 0.00060 -0.00700 0.00866
|
|
209 6PY 0.00701 -0.00420 0.00191 -0.00473 0.00675
|
|
210 6PZ -0.00738 0.00070 -0.00743 0.01040 -0.01787
|
|
211 7PX 0.00378 0.00268 -0.00400 -0.02053 0.18274
|
|
212 7PY 0.00446 -0.00458 0.00150 -0.00896 0.17717
|
|
213 7PZ -0.00201 -0.00312 -0.01610 0.02610 -0.40908
|
|
214 8D 0 -0.00012 0.00014 -0.00059 0.00028 0.00208
|
|
215 8D+1 0.00072 0.00030 0.00021 -0.00057 -0.00174
|
|
216 8D-1 0.00058 -0.00027 0.00037 -0.00054 -0.00173
|
|
217 8D+2 0.00001 -0.00036 0.00014 -0.00001 0.00013
|
|
218 8D-2 -0.00041 0.00001 -0.00011 0.00044 0.00047
|
|
219 9D 0 -0.00026 -0.00083 -0.00300 0.00230 -0.03077
|
|
220 9D+1 0.00183 0.00054 0.00042 -0.00392 0.02865
|
|
221 9D-1 0.00209 -0.00144 0.00062 -0.00185 0.02872
|
|
222 9D+2 0.00022 -0.00156 -0.00003 0.00189 -0.00172
|
|
223 9D-2 -0.00164 0.00034 0.00023 0.00062 -0.01303
|
|
224 10F 0 0.00018 -0.00008 -0.00042 0.00007 -0.00089
|
|
225 10F+1 0.00037 0.00005 0.00024 -0.00040 0.00191
|
|
226 10F-1 0.00016 0.00001 0.00028 -0.00036 0.00213
|
|
227 10F+2 0.00006 -0.00035 0.00001 0.00027 -0.00006
|
|
228 10F-2 -0.00034 0.00001 -0.00002 0.00025 -0.00215
|
|
229 10F+3 -0.00019 0.00017 -0.00004 -0.00008 -0.00059
|
|
230 10F-3 0.00006 0.00022 0.00011 -0.00032 0.00056
|
|
11 12 13 14 15
|
|
V V V V V
|
|
Eigenvalues -- 0.15016 0.18966 0.19336 0.23804 0.29295
|
|
1 1 C 1S -0.02951 0.00000 -0.00384 0.00706 0.00227
|
|
2 2S 0.04935 0.00000 0.00455 -0.00834 -0.00424
|
|
3 3S 0.01193 0.00000 -0.01877 -0.03130 0.02641
|
|
4 4S 0.59047 0.00000 -0.01610 0.61650 -0.29939
|
|
5 5S 2.47971 0.00000 0.28472 -0.29535 0.04518
|
|
6 6PX -0.01140 0.00000 0.05880 0.00746 -0.03779
|
|
7 6PY -0.00042 0.00000 -0.00545 0.01684 -0.00149
|
|
8 6PZ 0.00000 -0.06442 0.00000 0.00000 0.00000
|
|
9 7PX -0.02294 0.00000 0.10087 -0.00768 -0.00383
|
|
10 7PY -0.00053 0.00000 0.00857 -0.01551 0.00412
|
|
11 7PZ 0.00000 -0.10154 0.00000 0.00000 0.00000
|
|
12 8PX -0.03762 0.00000 0.67969 0.79540 2.55461
|
|
13 8PY 0.12399 0.00000 -0.35309 1.29362 0.08189
|
|
14 8PZ 0.00000 -0.53034 0.00000 0.00000 0.00000
|
|
15 9PX -0.28751 0.00000 2.14567 1.21703 4.22944
|
|
16 9PY 0.39251 0.00000 -0.62949 3.03462 -0.66821
|
|
17 9PZ 0.00000 -1.95885 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00024 0.00000 0.00362 -0.01167 -0.01220
|
|
19 10D+1 0.00000 -0.00191 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00229 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00344 0.00000 0.00375 -0.01081 0.00952
|
|
22 10D-2 -0.00134 0.00000 -0.00045 -0.00031 -0.00770
|
|
23 11D 0 0.01112 0.00000 -0.01765 0.06322 0.17156
|
|
24 11D+1 0.00000 0.02084 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.01869 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00466 0.00000 -0.00803 0.02841 -0.10022
|
|
27 11D-2 0.01701 0.00000 0.00630 0.01740 0.15311
|
|
28 12D 0 0.06033 0.00000 0.09442 0.72433 0.88870
|
|
29 12D+1 0.00000 -0.18578 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.06790 0.00000 0.00000 0.00000
|
|
31 12D+2 0.02348 0.00000 -0.28588 0.30919 -0.69592
|
|
32 12D-2 0.03759 0.00000 0.15097 0.10732 0.55255
|
|
33 13F 0 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00032 0.00000 0.00033 0.00170 -0.00025
|
|
35 13F-1 -0.00113 0.00000 -0.00167 0.00324 0.00678
|
|
36 13F+2 0.00000 -0.00037 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00205 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00015 0.00000 -0.00045 0.00026 0.00743
|
|
39 13F-3 -0.00133 0.00000 0.00066 0.00193 -0.00727
|
|
40 14F 0 0.00000 -0.00040 0.00000 0.00000 0.00000
|
|
41 14F+1 0.02058 0.00000 0.00157 0.03938 0.00261
|
|
42 14F-1 0.02310 0.00000 0.00787 -0.00272 0.06576
|
|
43 14F+2 0.00000 -0.00594 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.01478 0.00000 0.00000 0.00000
|
|
45 14F+3 0.01438 0.00000 0.01294 0.00084 0.04810
|
|
46 14F-3 0.00322 0.00000 0.02009 -0.04622 -0.04724
|
|
47 15G 0 -0.00031 0.00000 0.00185 -0.00823 -0.00789
|
|
48 15G+1 0.00000 -0.00131 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00047 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00065 0.00000 0.00525 -0.00414 0.01141
|
|
51 15G-2 0.00023 0.00000 -0.00138 0.00974 0.00709
|
|
52 15G+3 0.00000 -0.00130 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.00010 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00010 0.00000 0.00340 -0.01530 -0.00959
|
|
55 15G-4 -0.00134 0.00000 0.00002 0.00133 0.01276
|
|
56 2 O 1S 0.02243 0.00000 0.00983 -0.01974 -0.00208
|
|
57 2S -0.04390 0.00000 -0.01842 0.03756 0.00357
|
|
58 3S -0.06597 0.00000 -0.02745 0.05681 0.02586
|
|
59 4S -0.03217 0.00000 0.04451 -0.15356 -0.07970
|
|
60 5S -1.60584 0.00000 -1.01691 2.33164 -1.21493
|
|
61 6PX -0.03405 0.00000 -0.01157 -0.02008 -0.01307
|
|
62 6PY -0.00443 0.00000 -0.01149 0.03730 -0.02173
|
|
63 6PZ 0.00000 0.00649 0.00000 0.00000 0.00000
|
|
64 7PX -0.04500 0.00000 -0.01680 -0.05066 -0.01335
|
|
65 7PY -0.00312 0.00000 -0.00443 0.01989 -0.04104
|
|
66 7PZ 0.00000 0.01943 0.00000 0.00000 0.00000
|
|
67 8PX -0.21143 0.00000 -0.02353 -0.07290 -0.26679
|
|
68 8PY -0.02242 0.00000 -0.12201 0.36309 0.02100
|
|
69 8PZ 0.00000 -0.00867 0.00000 0.00000 0.00000
|
|
70 9PX -0.62044 0.00000 -0.17965 -0.71545 -1.12923
|
|
71 9PY 0.20265 0.00000 -0.35638 1.32933 -0.05562
|
|
72 9PZ 0.00000 0.24141 0.00000 0.00000 0.00000
|
|
73 10D 0 -0.00074 0.00000 0.00008 0.00047 -0.00185
|
|
74 10D+1 0.00000 0.00053 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 -0.00018 0.00000 0.00000 0.00000
|
|
76 10D+2 -0.00108 0.00000 -0.00051 0.00021 0.00221
|
|
77 10D-2 0.00007 0.00000 0.00117 -0.00048 -0.00295
|
|
78 11D 0 0.00043 0.00000 -0.00366 0.00006 0.01103
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79 11D+1 0.00000 0.00103 0.00000 0.00000 0.00000
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80 11D-1 0.00000 -0.00702 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00158 0.00000 0.00321 -0.00278 -0.00994
|
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82 11D-2 -0.00734 0.00000 -0.00037 0.00772 0.02001
|
|
83 12D 0 0.04803 0.00000 0.03859 -0.10112 0.03669
|
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84 12D+1 0.00000 0.00892 0.00000 0.00000 0.00000
|
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85 12D-1 0.00000 0.01547 0.00000 0.00000 0.00000
|
|
86 12D+2 -0.07029 0.00000 0.05941 -0.19082 -0.09517
|
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87 12D-2 0.06325 0.00000 0.02755 -0.07800 -0.01672
|
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88 13F 0 0.00000 0.00063 0.00000 0.00000 0.00000
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|
89 13F+1 -0.00084 0.00000 -0.00032 0.00055 0.00032
|
|
90 13F-1 0.00029 0.00000 0.00005 0.00052 0.00115
|
|
91 13F+2 0.00000 0.00062 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 -0.00030 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00155 0.00000 0.00004 -0.00130 -0.00072
|
|
94 13F-3 -0.00157 0.00000 -0.00135 0.00318 0.00069
|
|
95 14F 0 0.00000 -0.00162 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00866 0.00000 0.00020 -0.00071 0.01389
|
|
97 14F-1 -0.00144 0.00000 0.00295 -0.01310 -0.00967
|
|
98 14F+2 0.00000 -0.00197 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00269 0.00000 0.00000 0.00000
|
|
100 14F+3 -0.01326 0.00000 -0.00154 0.00393 -0.00726
|
|
101 14F-3 0.01098 0.00000 0.01266 -0.03355 0.01205
|
|
102 15G 0 -0.00089 0.00000 -0.00050 0.00118 -0.00076
|
|
103 15G+1 0.00000 0.00018 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 -0.00027 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00084 0.00000 -0.00046 0.00154 0.00125
|
|
106 15G-2 -0.00061 0.00000 -0.00038 0.00100 -0.00004
|
|
107 15G+3 0.00000 -0.00025 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00011 0.00000 0.00000 0.00000
|
|
109 15G+4 -0.00120 0.00000 -0.00069 0.00129 -0.00162
|
|
110 15G-4 0.00089 0.00000 -0.00001 -0.00092 0.00164
|
|
111 3 H 1S 0.00284 0.00000 -0.00383 -0.00368 0.02157
|
|
112 2S 0.00545 0.00000 0.01801 0.01142 0.01659
|
|
113 3S -0.21099 0.00000 0.71493 0.33329 4.69355
|
|
114 4S -1.55681 0.00000 3.50495 0.77810 2.18794
|
|
115 5PX -0.00330 0.00000 0.00459 0.00044 -0.02901
|
|
116 5PY -0.00013 0.00000 -0.00128 -0.00143 0.00601
|
|
117 5PZ 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
118 6PX 0.03346 0.00000 -0.04743 0.00702 0.23617
|
|
119 6PY -0.01254 0.00000 0.00860 0.02349 -0.06561
|
|
120 6PZ 0.00000 -0.00812 0.00000 0.00000 0.00000
|
|
121 7PX -0.23956 0.00000 0.48237 0.06661 1.24888
|
|
122 7PY 0.08130 0.00000 -0.13191 -0.24979 -0.52817
|
|
123 7PZ 0.00000 0.02186 0.00000 0.00000 0.00000
|
|
124 8D 0 -0.00259 0.00000 0.00182 0.00305 0.00059
|
|
125 8D+1 0.00000 0.00071 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00080 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00155 0.00000 -0.00429 0.00309 0.00280
|
|
128 8D-2 -0.00209 0.00000 0.00253 0.00137 0.00106
|
|
129 9D 0 0.01497 0.00000 -0.01296 -0.02002 -0.09138
|
|
130 9D+1 0.00000 0.00063 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 -0.00338 0.00000 0.00000 0.00000
|
|
132 9D+2 -0.00865 0.00000 0.02815 -0.02676 0.10600
|
|
133 9D-2 0.01035 0.00000 -0.01581 -0.02867 -0.09938
|
|
134 10F 0 0.00000 -0.00072 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00077 0.00000 0.00024 0.00111 -0.00850
|
|
136 10F-1 -0.00023 0.00000 0.00011 0.00132 0.00334
|
|
137 10F+2 0.00000 0.00091 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 -0.00098 0.00000 0.00000 0.00000
|
|
139 10F+3 -0.00016 0.00000 0.00041 -0.00419 0.00592
|
|
140 10F-3 0.00003 0.00000 0.00034 -0.00286 -0.01031
|
|
141 4 H 1S -0.00102 0.00000 -0.00200 -0.00243 -0.00032
|
|
142 2S 0.09694 0.00000 0.01572 -0.05378 0.02810
|
|
143 3S 0.60888 0.00000 0.03363 0.37775 1.42344
|
|
144 4S 1.69336 0.00000 -0.10443 1.55178 -1.12058
|
|
145 5PX -0.00259 0.00000 -0.00181 0.00135 0.00961
|
|
146 5PY 0.00063 0.00000 -0.00063 -0.00393 -0.00984
|
|
147 5PZ 0.00000 0.00075 0.00000 0.00000 0.00000
|
|
148 6PX 0.00135 0.00000 0.01412 0.01882 -0.10409
|
|
149 6PY -0.00380 0.00000 0.00146 0.01892 0.08259
|
|
150 6PZ 0.00000 0.00372 0.00000 0.00000 0.00000
|
|
151 7PX -0.37599 0.00000 -0.04529 -0.20277 -0.32624
|
|
152 7PY 0.11637 0.00000 -0.03356 0.13442 0.05546
|
|
153 7PZ 0.00000 0.00638 0.00000 0.00000 0.00000
|
|
154 8D 0 0.00189 0.00000 0.00025 0.00254 -0.00395
|
|
155 8D+1 0.00000 -0.00104 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00013 0.00000 0.00000 0.00000
|
|
157 8D+2 -0.00223 0.00000 -0.00109 0.00068 0.00195
|
|
158 8D-2 0.00121 0.00000 0.00033 0.00320 -0.00196
|
|
159 9D 0 -0.01631 0.00000 0.00384 -0.02571 -0.02502
|
|
160 9D+1 0.00000 0.00016 0.00000 0.00000 0.00000
|
|
161 9D-1 0.00000 0.00041 0.00000 0.00000 0.00000
|
|
162 9D+2 0.01992 0.00000 -0.00047 -0.00166 0.04318
|
|
163 9D-2 -0.01902 0.00000 0.01010 -0.04575 -0.03784
|
|
164 10F 0 0.00000 -0.00085 0.00000 0.00000 0.00000
|
|
165 10F+1 -0.00193 0.00000 -0.00157 0.00382 0.00385
|
|
166 10F-1 0.00005 0.00000 0.00058 -0.00208 -0.00098
|
|
167 10F+2 0.00000 0.00093 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 -0.00016 0.00000 0.00000 0.00000
|
|
169 10F+3 0.00234 0.00000 0.00074 -0.00066 -0.00386
|
|
170 10F-3 0.00006 0.00000 -0.00201 0.00337 0.00500
|
|
171 5 H 1S 0.00184 -0.00608 0.00248 -0.00344 -0.00691
|
|
172 2S -0.02362 0.00997 -0.00658 -0.03786 -0.00164
|
|
173 3S -0.28061 0.20406 -0.11657 -1.38996 -2.05889
|
|
174 4S -0.87962 2.97961 -1.60706 -1.28070 -0.76403
|
|
175 5PX 0.00058 -0.00270 0.00076 -0.00233 -0.00633
|
|
176 5PY -0.00048 -0.00276 0.00154 -0.00432 -0.00222
|
|
177 5PZ 0.00112 -0.00548 0.00283 -0.00479 -0.01010
|
|
178 6PX -0.00129 0.03045 -0.00301 0.02534 0.06874
|
|
179 6PY -0.00218 0.02711 -0.01953 0.04977 0.02557
|
|
180 6PZ -0.00466 0.04974 -0.02929 0.04055 0.08085
|
|
181 7PX 0.10318 -0.13380 0.01590 0.25311 0.15026
|
|
182 7PY 0.06019 -0.17904 0.11727 0.11575 0.34066
|
|
183 7PZ 0.14447 -0.24617 0.15716 0.36868 0.51141
|
|
184 8D 0 0.00027 -0.00220 0.00087 0.00005 0.00112
|
|
185 8D+1 0.00126 -0.00249 0.00155 -0.00027 -0.00162
|
|
186 8D-1 0.00090 -0.00294 0.00200 -0.00062 -0.00127
|
|
187 8D+2 -0.00060 0.00065 -0.00107 0.00237 -0.00360
|
|
188 8D-2 0.00058 -0.00182 0.00059 0.00092 0.00221
|
|
189 9D 0 -0.00437 0.00366 -0.00423 -0.02542 -0.04849
|
|
190 9D+1 -0.01256 0.00700 -0.00201 -0.02796 -0.03448
|
|
191 9D-1 -0.00945 0.01486 -0.01367 -0.01757 -0.04140
|
|
192 9D+2 0.00086 -0.00676 0.01119 -0.01539 0.02304
|
|
193 9D-2 -0.00533 0.00827 -0.00416 -0.01569 -0.03360
|
|
194 10F 0 -0.00037 0.00101 0.00023 0.00113 0.00102
|
|
195 10F+1 0.00075 0.00133 -0.00097 0.00217 0.00354
|
|
196 10F-1 0.00073 0.00071 0.00127 0.00066 0.00465
|
|
197 10F+2 0.00020 0.00082 -0.00144 0.00070 -0.00092
|
|
198 10F-2 -0.00014 -0.00023 0.00000 -0.00029 0.00388
|
|
199 10F+3 0.00000 0.00020 -0.00040 0.00038 -0.00121
|
|
200 10F-3 0.00030 0.00037 -0.00090 0.00010 0.00036
|
|
201 6 H 1S 0.00184 0.00608 0.00248 -0.00344 -0.00691
|
|
202 2S -0.02362 -0.00997 -0.00658 -0.03786 -0.00164
|
|
203 3S -0.28061 -0.20406 -0.11657 -1.38996 -2.05889
|
|
204 4S -0.87962 -2.97961 -1.60706 -1.28070 -0.76403
|
|
205 5PX 0.00058 0.00270 0.00076 -0.00233 -0.00633
|
|
206 5PY -0.00048 0.00276 0.00154 -0.00432 -0.00222
|
|
207 5PZ -0.00112 -0.00548 -0.00283 0.00479 0.01010
|
|
208 6PX -0.00129 -0.03045 -0.00301 0.02534 0.06874
|
|
209 6PY -0.00218 -0.02711 -0.01953 0.04977 0.02557
|
|
210 6PZ 0.00466 0.04974 0.02929 -0.04055 -0.08085
|
|
211 7PX 0.10318 0.13380 0.01590 0.25311 0.15026
|
|
212 7PY 0.06019 0.17904 0.11727 0.11575 0.34066
|
|
213 7PZ -0.14447 -0.24617 -0.15716 -0.36868 -0.51141
|
|
214 8D 0 0.00027 0.00220 0.00087 0.00005 0.00112
|
|
215 8D+1 -0.00126 -0.00249 -0.00155 0.00027 0.00162
|
|
216 8D-1 -0.00090 -0.00294 -0.00200 0.00062 0.00127
|
|
217 8D+2 -0.00060 -0.00065 -0.00107 0.00237 -0.00360
|
|
218 8D-2 0.00058 0.00182 0.00059 0.00092 0.00221
|
|
219 9D 0 -0.00437 -0.00366 -0.00423 -0.02542 -0.04849
|
|
220 9D+1 0.01256 0.00700 0.00201 0.02796 0.03448
|
|
221 9D-1 0.00945 0.01486 0.01367 0.01757 0.04140
|
|
222 9D+2 0.00086 0.00676 0.01119 -0.01539 0.02304
|
|
223 9D-2 -0.00533 -0.00827 -0.00416 -0.01569 -0.03360
|
|
224 10F 0 0.00037 0.00101 -0.00023 -0.00113 -0.00102
|
|
225 10F+1 0.00075 -0.00133 -0.00097 0.00217 0.00354
|
|
226 10F-1 0.00073 -0.00071 0.00127 0.00066 0.00465
|
|
227 10F+2 -0.00020 0.00082 0.00144 -0.00070 0.00092
|
|
228 10F-2 0.00014 -0.00023 0.00000 0.00029 -0.00388
|
|
229 10F+3 0.00000 -0.00020 -0.00040 0.00038 -0.00121
|
|
230 10F-3 0.00030 -0.00037 -0.00090 0.00010 0.00036
|
|
16 17 18 19 20
|
|
V V V V V
|
|
Eigenvalues -- 0.30551 0.46076 0.46872 0.48434 0.49956
|
|
1 1 C 1S 0.00000 0.05123 0.01752 0.00662 0.00000
|
|
2 2S 0.00000 -0.09369 -0.05435 -0.01868 0.00000
|
|
3 3S 0.00000 -0.64033 -0.71515 -0.50628 0.00000
|
|
4 4S 0.00000 3.19485 2.99889 3.54517 0.00000
|
|
5 5S 0.00000 9.29706 7.32235 6.89810 0.00000
|
|
6 6PX 0.00000 -0.02860 0.03717 0.02648 0.00000
|
|
7 6PY 0.00000 -0.00934 0.00143 -0.11470 0.00000
|
|
8 6PZ -0.03312 0.00000 0.00000 0.00000 -0.08057
|
|
9 7PX 0.00000 -0.03541 0.03048 0.05973 0.00000
|
|
10 7PY 0.00000 0.02539 0.14983 -0.23064 0.00000
|
|
11 7PZ 0.00819 0.00000 0.00000 0.00000 -0.19805
|
|
12 8PX 0.00000 -0.20957 -0.89658 -0.21828 0.00000
|
|
13 8PY 0.00000 1.73465 -1.14656 1.03487 0.00000
|
|
14 8PZ 2.91762 0.00000 0.00000 0.00000 2.00097
|
|
15 9PX 0.00000 0.20108 -1.11635 -0.59643 0.00000
|
|
16 9PY 0.00000 0.85640 -0.05791 2.06751 0.00000
|
|
17 9PZ 4.36243 0.00000 0.00000 0.00000 2.73465
|
|
18 10D 0 0.00000 0.00221 -0.00273 0.00310 0.00000
|
|
19 10D+1 -0.01554 0.00000 0.00000 0.00000 0.01557
|
|
20 10D-1 -0.00914 0.00000 0.00000 0.00000 -0.00858
|
|
21 10D+2 0.00000 -0.01024 0.01637 0.00676 0.00000
|
|
22 10D-2 0.00000 0.00358 0.00376 -0.00306 0.00000
|
|
23 11D 0 0.00000 0.07013 -0.07867 0.03188 0.00000
|
|
24 11D+1 0.19115 0.00000 0.00000 0.00000 0.06216
|
|
25 11D-1 0.19014 0.00000 0.00000 0.00000 0.14605
|
|
26 11D+2 0.00000 0.13188 -0.05896 0.08941 0.00000
|
|
27 11D-2 0.00000 0.04048 -0.08366 -0.00640 0.00000
|
|
28 12D 0 0.00000 0.08395 -0.31103 0.33630 0.00000
|
|
29 12D+1 1.04313 0.00000 0.00000 0.00000 0.88379
|
|
30 12D-1 1.02579 0.00000 0.00000 0.00000 1.26633
|
|
31 12D+2 0.00000 0.49528 -0.39129 0.90615 0.00000
|
|
32 12D-2 0.00000 0.03076 -0.59281 0.11135 0.00000
|
|
33 13F 0 0.00321 0.00000 0.00000 0.00000 -0.00081
|
|
34 13F+1 0.00000 0.01219 0.00543 0.00917 0.00000
|
|
35 13F-1 0.00000 0.00226 0.00438 0.00689 0.00000
|
|
36 13F+2 0.00249 0.00000 0.00000 0.00000 -0.00033
|
|
37 13F-2 0.01050 0.00000 0.00000 0.00000 -0.00061
|
|
38 13F+3 0.00000 0.00074 -0.00693 -0.00314 0.00000
|
|
39 13F-3 0.00000 -0.00146 0.00824 0.00629 0.00000
|
|
40 14F 0 0.02371 0.00000 0.00000 0.00000 0.02658
|
|
41 14F+1 0.00000 0.20008 0.16771 0.15078 0.00000
|
|
42 14F-1 0.00000 0.10914 0.18345 0.06079 0.00000
|
|
43 14F+2 0.02576 0.00000 0.00000 0.00000 -0.00095
|
|
44 14F-2 0.10036 0.00000 0.00000 0.00000 0.06523
|
|
45 14F+3 0.00000 -0.09041 -0.03005 -0.10775 0.00000
|
|
46 14F-3 0.00000 0.18453 0.19903 0.06796 0.00000
|
|
47 15G 0 0.00000 -0.00033 0.02048 -0.00246 0.00000
|
|
48 15G+1 0.01696 0.00000 0.00000 0.00000 0.00790
|
|
49 15G-1 0.01203 0.00000 0.00000 0.00000 0.00753
|
|
50 15G+2 0.00000 -0.00380 0.01849 -0.00829 0.00000
|
|
51 15G-2 0.00000 0.02687 0.01694 0.01773 0.00000
|
|
52 15G+3 -0.00311 0.00000 0.00000 0.00000 -0.00570
|
|
53 15G-3 0.01061 0.00000 0.00000 0.00000 0.00234
|
|
54 15G+4 0.00000 0.00374 0.02274 0.00218 0.00000
|
|
55 15G-4 0.00000 -0.01518 -0.00385 -0.00380 0.00000
|
|
56 2 O 1S 0.00000 0.01318 0.01109 0.01756 0.00000
|
|
57 2S 0.00000 -0.02390 -0.01252 -0.03614 0.00000
|
|
58 3S 0.00000 -0.00295 0.07740 -0.09292 0.00000
|
|
59 4S 0.00000 -0.10755 -0.18587 0.04485 0.00000
|
|
60 5S 0.00000 -0.04808 -6.35754 2.09999 0.00000
|
|
61 6PX 0.00000 -0.04639 0.04184 0.00091 0.00000
|
|
62 6PY 0.00000 0.02323 0.03631 -0.06112 0.00000
|
|
63 6PZ -0.03103 0.00000 0.00000 0.00000 -0.03132
|
|
64 7PX 0.00000 -0.08456 0.08923 -0.02832 0.00000
|
|
65 7PY 0.00000 0.04079 0.14316 -0.12336 0.00000
|
|
66 7PZ -0.06584 0.00000 0.00000 0.00000 -0.02655
|
|
67 8PX 0.00000 -0.17442 -0.39952 0.35708 0.00000
|
|
68 8PY 0.00000 0.00683 -0.28375 -0.17894 0.00000
|
|
69 8PZ -0.02725 0.00000 0.00000 0.00000 -0.19492
|
|
70 9PX 0.00000 0.15925 -2.03679 1.17317 0.00000
|
|
71 9PY 0.00000 0.14093 -1.91551 -0.65641 0.00000
|
|
72 9PZ -0.45243 0.00000 0.00000 0.00000 0.33964
|
|
73 10D 0 0.00000 -0.00384 0.00041 0.00061 0.00000
|
|
74 10D+1 -0.00274 0.00000 0.00000 0.00000 0.00218
|
|
75 10D-1 -0.00149 0.00000 0.00000 0.00000 0.00071
|
|
76 10D+2 0.00000 0.00219 0.00181 -0.00441 0.00000
|
|
77 10D-2 0.00000 -0.00247 -0.00199 0.00204 0.00000
|
|
78 11D 0 0.00000 0.02286 -0.00481 -0.00676 0.00000
|
|
79 11D+1 0.00658 0.00000 0.00000 0.00000 0.00021
|
|
80 11D-1 0.00745 0.00000 0.00000 0.00000 -0.02502
|
|
81 11D+2 0.00000 0.01721 -0.01834 -0.00576 0.00000
|
|
82 11D-2 0.00000 -0.00292 0.03614 -0.00527 0.00000
|
|
83 12D 0 0.00000 -0.00660 0.42325 -0.13411 0.00000
|
|
84 12D+1 -0.03907 0.00000 0.00000 0.00000 -0.03772
|
|
85 12D-1 -0.04800 0.00000 0.00000 0.00000 0.07374
|
|
86 12D+2 0.00000 -0.00325 0.14484 0.20388 0.00000
|
|
87 12D-2 0.00000 0.05458 0.00129 -0.13314 0.00000
|
|
88 13F 0 -0.00008 0.00000 0.00000 0.00000 0.00119
|
|
89 13F+1 0.00000 -0.00067 -0.00058 0.00109 0.00000
|
|
90 13F-1 0.00000 0.00234 -0.00507 -0.00226 0.00000
|
|
91 13F+2 -0.00111 0.00000 0.00000 0.00000 0.00212
|
|
92 13F-2 0.00050 0.00000 0.00000 0.00000 -0.00009
|
|
93 13F+3 0.00000 0.00067 -0.00082 -0.00307 0.00000
|
|
94 13F-3 0.00000 -0.00033 -0.00311 -0.00048 0.00000
|
|
95 14F 0 0.00326 0.00000 0.00000 0.00000 0.00610
|
|
96 14F+1 0.00000 0.01481 0.02461 -0.02862 0.00000
|
|
97 14F-1 0.00000 -0.01400 0.04583 0.01952 0.00000
|
|
98 14F+2 0.01077 0.00000 0.00000 0.00000 -0.01253
|
|
99 14F-2 -0.00297 0.00000 0.00000 0.00000 0.00980
|
|
100 14F+3 0.00000 0.00111 -0.03328 0.03695 0.00000
|
|
101 14F-3 0.00000 0.02828 0.05856 -0.02029 0.00000
|
|
102 15G 0 0.00000 -0.00008 -0.00430 0.00182 0.00000
|
|
103 15G+1 -0.00024 0.00000 0.00000 0.00000 0.00150
|
|
104 15G-1 0.00018 0.00000 0.00000 0.00000 -0.00061
|
|
105 15G+2 0.00000 0.00076 -0.00095 -0.00375 0.00000
|
|
106 15G-2 0.00000 -0.00129 -0.00023 0.00166 0.00000
|
|
107 15G+3 0.00021 0.00000 0.00000 0.00000 -0.00161
|
|
108 15G-3 0.00079 0.00000 0.00000 0.00000 0.00183
|
|
109 15G+4 0.00000 0.00076 -0.00945 0.00235 0.00000
|
|
110 15G-4 0.00000 0.00340 0.00079 -0.00319 0.00000
|
|
111 3 H 1S 0.00000 -0.00711 0.01601 0.02965 0.00000
|
|
112 2S 0.00000 -0.13833 0.00599 -0.01603 0.00000
|
|
113 3S 0.00000 -3.32421 -2.62600 -2.53201 0.00000
|
|
114 4S 0.00000 -1.05972 -2.56189 -1.98951 0.00000
|
|
115 5PX 0.00000 0.01319 0.00757 0.00047 0.00000
|
|
116 5PY 0.00000 -0.00604 -0.00586 -0.00462 0.00000
|
|
117 5PZ 0.00140 0.00000 0.00000 0.00000 -0.01668
|
|
118 6PX 0.00000 -0.19198 -0.11648 -0.09906 0.00000
|
|
119 6PY 0.00000 0.05662 0.05624 0.04654 0.00000
|
|
120 6PZ 0.01636 0.00000 0.00000 0.00000 0.04473
|
|
121 7PX 0.00000 -1.06269 -1.27751 -1.22573 0.00000
|
|
122 7PY 0.00000 0.16110 0.17163 0.34725 0.00000
|
|
123 7PZ -0.18629 0.00000 0.00000 0.00000 -0.51502
|
|
124 8D 0 0.00000 0.00168 -0.00149 0.00070 0.00000
|
|
125 8D+1 0.00549 0.00000 0.00000 0.00000 0.00399
|
|
126 8D-1 0.00452 0.00000 0.00000 0.00000 0.00532
|
|
127 8D+2 0.00000 -0.00057 0.00490 0.00356 0.00000
|
|
128 8D-2 0.00000 0.00358 -0.00005 -0.00395 0.00000
|
|
129 9D 0 0.00000 0.05053 0.06641 0.04667 0.00000
|
|
130 9D+1 -0.04724 0.00000 0.00000 0.00000 -0.06194
|
|
131 9D-1 -0.01932 0.00000 0.00000 0.00000 -0.01977
|
|
132 9D+2 0.00000 -0.09791 -0.11397 -0.08779 0.00000
|
|
133 9D-2 0.00000 0.02806 0.05265 0.06978 0.00000
|
|
134 10F 0 0.00125 0.00000 0.00000 0.00000 0.00534
|
|
135 10F+1 0.00000 0.00291 0.00583 0.00456 0.00000
|
|
136 10F-1 0.00000 0.00022 -0.00312 -0.00068 0.00000
|
|
137 10F+2 -0.00165 0.00000 0.00000 0.00000 -0.00608
|
|
138 10F-2 0.00077 0.00000 0.00000 0.00000 0.00389
|
|
139 10F+3 0.00000 -0.00536 -0.00738 -0.00158 0.00000
|
|
140 10F-3 0.00000 0.00357 0.00456 0.00479 0.00000
|
|
141 4 H 1S 0.00000 0.03450 -0.01073 -0.00944 0.00000
|
|
142 2S 0.00000 0.16469 0.02044 -0.20824 0.00000
|
|
143 3S 0.00000 0.36339 3.11093 -2.05340 0.00000
|
|
144 4S 0.00000 -0.91317 -0.00293 0.15898 0.00000
|
|
145 5PX 0.00000 0.02279 0.00746 -0.01095 0.00000
|
|
146 5PY 0.00000 -0.00344 -0.00164 0.00280 0.00000
|
|
147 5PZ -0.00469 0.00000 0.00000 0.00000 0.01129
|
|
148 6PX 0.00000 -0.13487 -0.14792 0.17710 0.00000
|
|
149 6PY 0.00000 0.03955 0.06100 -0.08075 0.00000
|
|
150 6PZ 0.01754 0.00000 0.00000 0.00000 -0.02314
|
|
151 7PX 0.00000 0.52691 -1.09904 0.42277 0.00000
|
|
152 7PY 0.00000 -0.32616 0.75916 -0.12969 0.00000
|
|
153 7PZ -0.08707 0.00000 0.00000 0.00000 0.25375
|
|
154 8D 0 0.00000 -0.00868 -0.00071 0.00630 0.00000
|
|
155 8D+1 0.00178 0.00000 0.00000 0.00000 -0.00045
|
|
156 8D-1 0.00463 0.00000 0.00000 0.00000 0.00016
|
|
157 8D+2 0.00000 0.00299 0.00215 -0.00322 0.00000
|
|
158 8D-2 0.00000 -0.00526 0.00150 0.00787 0.00000
|
|
159 9D 0 0.00000 0.02802 -0.08916 0.02248 0.00000
|
|
160 9D+1 0.00312 0.00000 0.00000 0.00000 -0.03714
|
|
161 9D-1 -0.02577 0.00000 0.00000 0.00000 0.00807
|
|
162 9D+2 0.00000 0.03008 0.06186 -0.05033 0.00000
|
|
163 9D-2 0.00000 0.02709 -0.14115 0.04208 0.00000
|
|
164 10F 0 0.00296 0.00000 0.00000 0.00000 -0.00666
|
|
165 10F+1 0.00000 -0.00036 0.01022 -0.00089 0.00000
|
|
166 10F-1 0.00000 0.00200 -0.00733 0.00142 0.00000
|
|
167 10F+2 -0.00078 0.00000 0.00000 0.00000 0.00732
|
|
168 10F-2 0.00103 0.00000 0.00000 0.00000 -0.00356
|
|
169 10F+3 0.00000 -0.00369 0.00591 -0.00154 0.00000
|
|
170 10F-3 0.00000 -0.00090 0.01581 -0.00551 0.00000
|
|
171 5 H 1S -0.01539 0.01825 -0.01181 0.00450 0.03776
|
|
172 2S -0.00739 0.00299 -0.12225 -0.02006 0.01789
|
|
173 3S -4.29550 -2.77342 -0.96823 -2.48291 -2.33972
|
|
174 4S -2.15293 -1.90179 -0.27959 -1.21895 -2.56276
|
|
175 5PX -0.01204 -0.00491 0.00159 -0.00068 0.01108
|
|
176 5PY -0.00651 0.00168 -0.00349 -0.01567 -0.00381
|
|
177 5PZ -0.02099 -0.00394 -0.01227 -0.00376 0.00273
|
|
178 6PX 0.08534 0.06175 0.03053 0.04686 -0.00733
|
|
179 6PY 0.06509 0.03407 0.06369 0.07743 0.03883
|
|
180 6PZ 0.17822 0.10911 0.10068 0.08849 0.02767
|
|
181 7PX 0.63873 0.47933 0.37817 0.47945 0.89201
|
|
182 7PY 0.61049 0.51772 0.15948 0.13168 0.25053
|
|
183 7PZ 1.01653 1.19474 -0.16318 0.92411 1.01142
|
|
184 8D 0 -0.00271 0.00293 -0.00588 0.00242 0.00307
|
|
185 8D+1 0.00217 0.00151 0.00035 -0.00063 0.00524
|
|
186 8D-1 0.00169 0.00265 -0.00275 0.00134 0.00249
|
|
187 8D+2 -0.00021 0.00083 0.00173 0.00128 0.00403
|
|
188 8D-2 -0.00173 -0.00033 -0.00082 0.00162 -0.00064
|
|
189 9D 0 -0.05559 -0.09017 0.04504 -0.07041 -0.03464
|
|
190 9D+1 -0.11020 -0.07878 -0.03764 -0.06368 -0.08379
|
|
191 9D-1 -0.10056 -0.07779 -0.03292 -0.04119 -0.03472
|
|
192 9D+2 -0.00342 -0.00900 -0.00921 -0.01676 -0.04544
|
|
193 9D-2 -0.04215 -0.02880 -0.02904 -0.03078 -0.02089
|
|
194 10F 0 0.00046 0.00338 -0.00713 0.00321 -0.00103
|
|
195 10F+1 0.00736 0.00537 -0.00051 0.00694 0.00243
|
|
196 10F-1 0.00777 0.00589 0.00292 0.00072 -0.00190
|
|
197 10F+2 0.00009 0.00023 -0.00070 0.00206 0.00631
|
|
198 10F-2 0.00820 0.00515 0.00549 0.00219 0.00176
|
|
199 10F+3 -0.00136 -0.00100 -0.00166 -0.00015 0.00197
|
|
200 10F-3 0.00170 0.00013 0.00158 0.00120 0.00274
|
|
201 6 H 1S 0.01539 0.01825 -0.01181 0.00450 -0.03776
|
|
202 2S 0.00739 0.00299 -0.12225 -0.02006 -0.01789
|
|
203 3S 4.29550 -2.77342 -0.96823 -2.48291 2.33972
|
|
204 4S 2.15293 -1.90179 -0.27959 -1.21895 2.56276
|
|
205 5PX 0.01204 -0.00491 0.00159 -0.00068 -0.01108
|
|
206 5PY 0.00651 0.00168 -0.00349 -0.01567 0.00381
|
|
207 5PZ -0.02099 0.00394 0.01227 0.00376 0.00273
|
|
208 6PX -0.08534 0.06175 0.03053 0.04686 0.00733
|
|
209 6PY -0.06509 0.03407 0.06369 0.07743 -0.03883
|
|
210 6PZ 0.17822 -0.10911 -0.10068 -0.08849 0.02767
|
|
211 7PX -0.63873 0.47933 0.37817 0.47945 -0.89201
|
|
212 7PY -0.61049 0.51772 0.15948 0.13168 -0.25053
|
|
213 7PZ 1.01653 -1.19474 0.16318 -0.92411 1.01142
|
|
214 8D 0 0.00271 0.00293 -0.00588 0.00242 -0.00307
|
|
215 8D+1 0.00217 -0.00151 -0.00035 0.00063 0.00524
|
|
216 8D-1 0.00169 -0.00265 0.00275 -0.00134 0.00249
|
|
217 8D+2 0.00021 0.00083 0.00173 0.00128 -0.00403
|
|
218 8D-2 0.00173 -0.00033 -0.00082 0.00162 0.00064
|
|
219 9D 0 0.05559 -0.09017 0.04504 -0.07041 0.03464
|
|
220 9D+1 -0.11020 0.07878 0.03764 0.06368 -0.08379
|
|
221 9D-1 -0.10056 0.07779 0.03292 0.04119 -0.03472
|
|
222 9D+2 0.00342 -0.00900 -0.00921 -0.01676 0.04544
|
|
223 9D-2 0.04215 -0.02880 -0.02904 -0.03078 0.02089
|
|
224 10F 0 0.00046 -0.00338 0.00713 -0.00321 -0.00103
|
|
225 10F+1 -0.00736 0.00537 -0.00051 0.00694 -0.00243
|
|
226 10F-1 -0.00777 0.00589 0.00292 0.00072 0.00190
|
|
227 10F+2 0.00009 -0.00023 0.00070 -0.00206 0.00631
|
|
228 10F-2 0.00820 -0.00515 -0.00549 -0.00219 0.00176
|
|
229 10F+3 0.00136 -0.00100 -0.00166 -0.00015 -0.00197
|
|
230 10F-3 -0.00170 0.00013 0.00158 0.00120 -0.00274
|
|
21 22 23 24 25
|
|
V V V V V
|
|
Eigenvalues -- 0.51319 0.53396 0.56831 0.57639 0.63519
|
|
1 1 C 1S 0.05585 0.00213 0.00000 -0.04392 -0.01858
|
|
2 2S -0.09434 -0.01861 0.00000 0.07042 0.04032
|
|
3 3S -0.24437 -0.34839 0.00000 -0.25247 0.03960
|
|
4 4S 0.64986 1.50411 0.00000 1.31943 0.41201
|
|
5 5S 4.11960 2.92873 0.00000 3.15628 0.33311
|
|
6 6PX -0.00101 -0.09387 0.00000 -0.01838 -0.01127
|
|
7 6PY 0.06826 -0.03085 0.00000 0.00413 -0.00888
|
|
8 6PZ 0.00000 0.00000 0.08024 0.00000 0.00000
|
|
9 7PX 0.02045 -0.22199 0.00000 -0.02440 -0.07369
|
|
10 7PY 0.15000 0.02436 0.00000 0.06284 -0.11513
|
|
11 7PZ 0.00000 0.00000 0.13736 0.00000 0.00000
|
|
12 8PX 0.23525 2.20253 0.00000 0.35824 0.34955
|
|
13 8PY 0.96121 -1.23805 0.00000 -0.31189 2.22758
|
|
14 8PZ 0.00000 0.00000 -0.56265 0.00000 0.00000
|
|
15 9PX 0.38389 3.59086 0.00000 0.87841 0.28706
|
|
16 9PY -0.58470 -0.28553 0.00000 -0.67296 2.28100
|
|
17 9PZ 0.00000 0.00000 -1.31644 0.00000 0.00000
|
|
18 10D 0 -0.00093 0.01031 0.00000 0.00752 -0.00337
|
|
19 10D+1 0.00000 0.00000 0.00687 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.02436 0.00000 0.00000
|
|
21 10D+2 -0.00932 0.01109 0.00000 -0.00424 -0.01660
|
|
22 10D-2 -0.01611 0.00174 0.00000 -0.00818 -0.00615
|
|
23 11D 0 0.03380 0.05499 0.00000 -0.01271 0.11526
|
|
24 11D+1 0.00000 0.00000 -0.07666 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.04745 0.00000 0.00000
|
|
26 11D+2 0.03911 -0.18540 0.00000 0.00317 0.19945
|
|
27 11D-2 0.06702 0.07480 0.00000 0.03142 0.01017
|
|
28 12D 0 -0.10370 1.01984 0.00000 -0.10086 0.98103
|
|
29 12D+1 0.00000 0.00000 -0.42988 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.19883 0.00000 0.00000
|
|
31 12D+2 -0.27191 -1.26920 0.00000 -0.14975 0.75711
|
|
32 12D-2 0.42023 0.69586 0.00000 0.22118 -0.26091
|
|
33 13F 0 0.00000 0.00000 -0.00155 0.00000 0.00000
|
|
34 13F+1 0.00527 0.00274 0.00000 0.00606 0.00004
|
|
35 13F-1 -0.00471 0.00722 0.00000 0.00503 -0.00402
|
|
36 13F+2 0.00000 0.00000 -0.00091 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.00504 0.00000 0.00000
|
|
38 13F+3 -0.00090 -0.00183 0.00000 0.00268 -0.00086
|
|
39 13F-3 -0.00588 0.00573 0.00000 0.00273 -0.00667
|
|
40 14F 0 0.00000 0.00000 -0.02638 0.00000 0.00000
|
|
41 14F+1 0.02910 0.05961 0.00000 0.10117 0.13117
|
|
42 14F-1 0.10977 0.12324 0.00000 0.08678 -0.00554
|
|
43 14F+2 0.00000 0.00000 -0.08285 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.06651 0.00000 0.00000
|
|
45 14F+3 -0.05881 0.05164 0.00000 -0.15468 -0.01529
|
|
46 14F-3 0.06610 0.07277 0.00000 0.08785 -0.03597
|
|
47 15G 0 -0.00443 0.00564 0.00000 0.00478 -0.01046
|
|
48 15G+1 0.00000 0.00000 -0.01198 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00432 0.00000 0.00000
|
|
50 15G+2 -0.00849 0.02529 0.00000 -0.00107 -0.01401
|
|
51 15G-2 0.00825 0.00461 0.00000 0.01950 0.02589
|
|
52 15G+3 0.00000 0.00000 -0.01103 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.00328 0.00000 0.00000
|
|
54 15G+4 0.00671 0.01109 0.00000 0.01545 -0.02829
|
|
55 15G-4 -0.00242 0.00979 0.00000 0.00097 -0.00868
|
|
56 2 O 1S -0.03579 0.00424 0.00000 0.02452 -0.00244
|
|
57 2S 0.06128 -0.00536 0.00000 -0.04854 0.00416
|
|
58 3S 0.00831 0.00319 0.00000 -0.11564 0.04749
|
|
59 4S 0.53064 0.10572 0.00000 0.23097 -0.45680
|
|
60 5S 0.22217 -3.37954 0.00000 1.18247 -0.59447
|
|
61 6PX 0.01087 0.05615 0.00000 -0.03890 0.05264
|
|
62 6PY 0.03427 0.01662 0.00000 -0.00951 -0.07481
|
|
63 6PZ 0.00000 0.00000 -0.08293 0.00000 0.00000
|
|
64 7PX 0.03118 0.09111 0.00000 -0.09629 0.14539
|
|
65 7PY 0.08668 0.09036 0.00000 0.02055 -0.22025
|
|
66 7PZ 0.00000 0.00000 -0.10343 0.00000 0.00000
|
|
67 8PX 0.35999 0.15267 0.00000 0.42642 -0.56194
|
|
68 8PY -0.18987 -0.26503 0.00000 -0.40193 0.32274
|
|
69 8PZ 0.00000 0.00000 -0.41877 0.00000 0.00000
|
|
70 9PX 1.23513 -0.64420 0.00000 1.55692 -2.79158
|
|
71 9PY 0.01098 -1.78758 0.00000 -1.90349 2.61514
|
|
72 9PZ 0.00000 0.00000 0.50814 0.00000 0.00000
|
|
73 10D 0 0.00370 0.00222 0.00000 0.00268 -0.00085
|
|
74 10D+1 0.00000 0.00000 0.00350 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00607 0.00000 0.00000
|
|
76 10D+2 -0.00349 -0.00209 0.00000 -0.00364 0.00277
|
|
77 10D-2 0.00692 -0.00132 0.00000 0.00186 -0.00154
|
|
78 11D 0 0.00887 -0.01493 0.00000 -0.01623 0.01678
|
|
79 11D+1 0.00000 0.00000 -0.00914 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 -0.01791 0.00000 0.00000
|
|
81 11D+2 0.04365 -0.01621 0.00000 0.01146 0.00508
|
|
82 11D-2 -0.02177 -0.00137 0.00000 -0.00367 0.01864
|
|
83 12D 0 -0.08333 0.17630 0.00000 -0.06620 0.04084
|
|
84 12D+1 0.00000 0.00000 -0.02031 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.17080 0.00000 0.00000
|
|
86 12D+2 0.13042 0.35053 0.00000 0.35375 -0.79217
|
|
87 12D-2 0.00854 -0.08371 0.00000 -0.29059 0.07442
|
|
88 13F 0 0.00000 0.00000 0.00099 0.00000 0.00000
|
|
89 13F+1 -0.00090 0.00089 0.00000 0.00027 -0.00230
|
|
90 13F-1 0.00276 -0.00348 0.00000 -0.00247 0.00454
|
|
91 13F+2 0.00000 0.00000 0.00232 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 -0.00147 0.00000 0.00000
|
|
93 13F+3 0.00184 -0.00201 0.00000 -0.00229 0.00235
|
|
94 13F-3 0.00041 -0.00440 0.00000 0.00063 0.00490
|
|
95 14F 0 0.00000 0.00000 0.00647 0.00000 0.00000
|
|
96 14F+1 -0.02035 -0.01330 0.00000 -0.02662 0.04539
|
|
97 14F-1 -0.00158 0.03810 0.00000 0.03218 -0.04063
|
|
98 14F+2 0.00000 0.00000 -0.02742 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.02199 0.00000 0.00000
|
|
100 14F+3 0.01282 0.02261 0.00000 0.03776 -0.06689
|
|
101 14F-3 -0.02003 0.02769 0.00000 -0.02889 -0.03048
|
|
102 15G 0 0.00150 -0.00154 0.00000 0.00169 -0.00131
|
|
103 15G+1 0.00000 0.00000 0.00247 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 -0.00196 0.00000 0.00000
|
|
105 15G+2 -0.00158 -0.00449 0.00000 -0.00428 0.00881
|
|
106 15G-2 0.00076 0.00131 0.00000 0.00313 -0.00125
|
|
107 15G+3 0.00000 0.00000 -0.00268 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00143 0.00000 0.00000
|
|
109 15G+4 0.00179 -0.00261 0.00000 -0.00071 -0.00411
|
|
110 15G-4 -0.00165 -0.00219 0.00000 -0.00324 0.00372
|
|
111 3 H 1S 0.01408 -0.03478 0.00000 -0.02181 -0.02142
|
|
112 2S 0.01675 -0.03526 0.00000 -0.14126 -0.04526
|
|
113 3S -0.19326 3.08231 0.00000 -0.57457 -1.31373
|
|
114 4S -0.42065 3.01364 0.00000 0.90271 -0.05350
|
|
115 5PX -0.00192 0.00645 0.00000 0.02482 0.01650
|
|
116 5PY 0.02066 -0.00587 0.00000 0.00600 -0.00683
|
|
117 5PZ 0.00000 0.00000 -0.01121 0.00000 0.00000
|
|
118 6PX -0.01345 0.03047 0.00000 -0.14857 -0.11010
|
|
119 6PY -0.05762 -0.00006 0.00000 0.02252 0.02877
|
|
120 6PZ 0.00000 0.00000 0.06229 0.00000 0.00000
|
|
121 7PX -0.24983 1.44049 0.00000 0.59325 -0.12542
|
|
122 7PY 0.60145 -0.60343 0.00000 0.29218 -0.31590
|
|
123 7PZ 0.00000 0.00000 -0.22290 0.00000 0.00000
|
|
124 8D 0 -0.00367 0.00377 0.00000 0.00608 0.00464
|
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125 8D+1 0.00000 0.00000 0.00337 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00393 0.00000 0.00000
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|
127 8D+2 -0.00084 -0.00311 0.00000 -0.00733 -0.00073
|
|
128 8D-2 -0.00251 0.00319 0.00000 0.00247 0.00517
|
|
129 9D 0 0.02690 -0.05475 0.00000 -0.01603 0.00597
|
|
130 9D+1 0.00000 0.00000 -0.00616 0.00000 0.00000
|
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131 9D-1 0.00000 0.00000 -0.02824 0.00000 0.00000
|
|
132 9D+2 0.00923 0.06383 0.00000 0.04376 -0.05659
|
|
133 9D-2 0.05709 -0.06178 0.00000 0.04762 -0.04175
|
|
134 10F 0 0.00000 0.00000 0.00225 0.00000 0.00000
|
|
135 10F+1 -0.00132 -0.00010 0.00000 -0.00156 0.00309
|
|
136 10F-1 -0.00361 0.00111 0.00000 -0.00378 -0.00009
|
|
137 10F+2 0.00000 0.00000 -0.00067 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 -0.00077 0.00000 0.00000
|
|
139 10F+3 0.00669 0.00036 0.00000 0.00902 -0.00781
|
|
140 10F-3 0.00776 -0.00236 0.00000 0.00714 -0.00520
|
|
141 4 H 1S -0.03482 -0.00689 0.00000 0.01932 -0.03169
|
|
142 2S -0.06419 -0.12365 0.00000 -0.18402 0.20442
|
|
143 3S -2.51884 0.48204 0.00000 -2.50492 3.43060
|
|
144 4S 0.48008 -0.21553 0.00000 -1.66085 2.01019
|
|
145 5PX -0.02599 -0.01570 0.00000 0.00356 -0.00006
|
|
146 5PY 0.02241 -0.00646 0.00000 0.00452 0.00465
|
|
147 5PZ 0.00000 0.00000 0.01547 0.00000 0.00000
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|
148 6PX 0.21250 0.10298 0.00000 0.18032 -0.22119
|
|
149 6PY -0.10034 -0.00741 0.00000 -0.07182 0.09675
|
|
150 6PZ 0.00000 0.00000 -0.04686 0.00000 0.00000
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|
151 7PX 0.23225 -0.62561 0.00000 1.35761 -1.52815
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|
152 7PY -0.02872 0.13735 0.00000 -0.13612 0.91748
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153 7PZ 0.00000 0.00000 0.40644 0.00000 0.00000
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154 8D 0 0.00263 0.00559 0.00000 0.00037 -0.00240
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155 8D+1 0.00000 0.00000 -0.00222 0.00000 0.00000
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156 8D-1 0.00000 0.00000 -0.00456 0.00000 0.00000
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157 8D+2 -0.01182 -0.00383 0.00000 -0.00212 0.00461
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158 8D-2 0.00424 0.00707 0.00000 0.00395 0.00014
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159 9D 0 0.07237 -0.03205 0.00000 0.08399 -0.08982
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160 9D+1 0.00000 0.00000 -0.04542 0.00000 0.00000
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161 9D-1 0.00000 0.00000 0.03976 0.00000 0.00000
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162 9D+2 -0.04718 0.01516 0.00000 -0.13755 0.06715
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163 9D-2 0.05503 -0.02448 0.00000 0.06066 -0.18686
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164 10F 0 0.00000 0.00000 -0.01122 0.00000 0.00000
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165 10F+1 -0.01118 0.00416 0.00000 -0.00556 0.00389
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166 10F-1 0.00357 -0.00120 0.00000 0.00120 -0.00637
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167 10F+2 0.00000 0.00000 0.01024 0.00000 0.00000
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168 10F-2 0.00000 0.00000 -0.00554 0.00000 0.00000
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169 10F+3 0.00854 -0.00197 0.00000 0.01037 0.01024
|
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170 10F-3 -0.00728 0.00079 0.00000 -0.00575 0.01482
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|
171 5 H 1S 0.00324 0.02197 -0.02083 -0.02903 0.00050
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|
172 2S -0.00632 0.00249 -0.09832 -0.05439 -0.09558
|
|
173 3S -1.29324 -1.86666 0.46491 -1.65474 -1.51431
|
|
174 4S -0.87506 -1.95834 1.40509 -0.01924 -0.69183
|
|
175 5PX -0.00677 -0.00328 0.00371 -0.01511 -0.00870
|
|
176 5PY 0.00372 -0.00118 -0.02127 -0.01302 -0.00802
|
|
177 5PZ 0.00100 0.00440 -0.00668 -0.01425 -0.00468
|
|
178 6PX 0.05060 0.02135 -0.01081 0.07950 0.05599
|
|
179 6PY -0.00470 0.03560 0.06462 0.06977 0.05699
|
|
180 6PZ 0.03492 0.03384 0.03783 0.10078 0.08563
|
|
181 7PX 0.13027 0.35324 -0.02115 -0.20903 0.18244
|
|
182 7PY 0.12409 0.50473 -0.95756 -0.10341 0.00874
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|
183 7PZ 0.69347 0.79034 -0.45946 0.20383 0.25622
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184 8D 0 0.00421 -0.00016 -0.00169 0.00045 -0.00405
|
|
185 8D+1 0.00142 0.00368 -0.00271 -0.00476 -0.00208
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|
186 8D-1 -0.00128 0.00162 -0.00660 -0.00452 -0.00294
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187 8D+2 -0.00169 -0.00182 0.00531 -0.00037 0.00390
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188 8D-2 0.00061 0.00406 -0.00431 -0.00066 -0.00039
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189 9D 0 -0.06833 -0.02584 -0.00598 -0.04642 -0.01531
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190 9D+1 -0.04303 -0.03842 0.00375 -0.00515 -0.02505
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191 9D-1 -0.00897 -0.06697 0.08999 -0.00164 -0.00188
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192 9D+2 -0.00745 0.02825 -0.06486 0.00743 -0.02704
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193 9D-2 -0.01337 -0.04323 0.04795 -0.01205 -0.00450
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194 10F 0 0.00491 -0.00106 0.00427 0.00526 0.00310
|
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195 10F+1 0.00330 0.00015 0.00356 0.00238 0.00092
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196 10F-1 0.00191 0.00584 -0.00636 -0.00057 -0.00015
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197 10F+2 0.00241 -0.00372 0.01150 -0.00092 0.00110
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198 10F-2 0.00115 0.00298 -0.00712 0.00271 -0.00254
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199 10F+3 0.00215 -0.00178 0.00459 0.00033 0.00127
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200 10F-3 0.00118 -0.00096 0.00233 -0.00128 -0.00168
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201 6 H 1S 0.00324 0.02197 0.02083 -0.02903 0.00050
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202 2S -0.00632 0.00249 0.09832 -0.05439 -0.09558
|
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203 3S -1.29324 -1.86666 -0.46491 -1.65474 -1.51431
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204 4S -0.87506 -1.95834 -1.40509 -0.01924 -0.69183
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205 5PX -0.00677 -0.00328 -0.00371 -0.01511 -0.00870
|
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206 5PY 0.00372 -0.00118 0.02127 -0.01302 -0.00802
|
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207 5PZ -0.00100 -0.00440 -0.00668 0.01425 0.00468
|
|
208 6PX 0.05060 0.02135 0.01081 0.07950 0.05599
|
|
209 6PY -0.00470 0.03560 -0.06462 0.06977 0.05699
|
|
210 6PZ -0.03492 -0.03384 0.03783 -0.10078 -0.08563
|
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211 7PX 0.13027 0.35324 0.02115 -0.20903 0.18244
|
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212 7PY 0.12409 0.50473 0.95756 -0.10341 0.00874
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213 7PZ -0.69347 -0.79034 -0.45946 -0.20383 -0.25622
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214 8D 0 0.00421 -0.00016 0.00169 0.00045 -0.00405
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215 8D+1 -0.00142 -0.00368 -0.00271 0.00476 0.00208
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216 8D-1 0.00128 -0.00162 -0.00660 0.00452 0.00294
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|
217 8D+2 -0.00169 -0.00182 -0.00531 -0.00037 0.00390
|
|
218 8D-2 0.00061 0.00406 0.00431 -0.00066 -0.00039
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219 9D 0 -0.06833 -0.02584 0.00598 -0.04642 -0.01531
|
|
220 9D+1 0.04303 0.03842 0.00375 0.00515 0.02505
|
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221 9D-1 0.00897 0.06697 0.08999 0.00164 0.00188
|
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222 9D+2 -0.00745 0.02825 0.06486 0.00743 -0.02704
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223 9D-2 -0.01337 -0.04323 -0.04795 -0.01205 -0.00450
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224 10F 0 -0.00491 0.00106 0.00427 -0.00526 -0.00310
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225 10F+1 0.00330 0.00015 -0.00356 0.00238 0.00092
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226 10F-1 0.00191 0.00584 0.00636 -0.00057 -0.00015
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227 10F+2 -0.00241 0.00372 0.01150 0.00092 -0.00110
|
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228 10F-2 -0.00115 -0.00298 -0.00712 -0.00271 0.00254
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|
229 10F+3 0.00215 -0.00178 -0.00459 0.00033 0.00127
|
|
230 10F-3 0.00118 -0.00096 -0.00233 -0.00128 -0.00168
|
|
26 27 28 29 30
|
|
V V V V V
|
|
Eigenvalues -- 0.67636 0.67773 0.69734 0.82019 0.85541
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1 1 C 1S 0.00000 -0.01060 0.00000 0.00000 -0.00297
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2 2S 0.00000 0.02266 0.00000 0.00000 0.00250
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3 3S 0.00000 -0.25936 0.00000 0.00000 0.00173
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4 4S 0.00000 1.53753 0.00000 0.00000 -0.02944
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5 5S 0.00000 4.71196 0.00000 0.00000 -0.31061
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6 6PX 0.00000 0.00630 0.00000 0.00000 0.08359
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7 6PY 0.00000 0.01248 0.00000 0.00000 -0.01049
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8 6PZ -0.03196 0.00000 0.00335 -0.00738 0.00000
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9 7PX 0.00000 -0.00613 0.00000 0.00000 0.02865
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10 7PY 0.00000 0.00349 0.00000 0.00000 0.01344
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11 7PZ 0.00355 0.00000 0.11718 0.02855 0.00000
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12 8PX 0.00000 0.00457 0.00000 0.00000 4.82020
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13 8PY 0.00000 1.23242 0.00000 0.00000 0.04942
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14 8PZ -0.34472 0.00000 0.11181 -0.59893 0.00000
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15 9PX 0.00000 -0.31494 0.00000 0.00000 3.49610
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16 9PY 0.00000 -0.15650 0.00000 0.00000 0.07193
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17 9PZ 1.53831 0.00000 -1.34806 -0.39844 0.00000
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18 10D 0 0.00000 -0.02461 0.00000 0.00000 -0.01197
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19 10D+1 0.02111 0.00000 0.01070 0.00571 0.00000
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20 10D-1 -0.01468 0.00000 0.00114 0.00472 0.00000
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21 10D+2 0.00000 0.00006 0.00000 0.00000 0.00830
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22 10D-2 0.00000 0.00950 0.00000 0.00000 -0.02587
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23 11D 0 0.00000 0.15084 0.00000 0.00000 0.32170
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24 11D+1 -0.05426 0.00000 -0.06852 -0.07201 0.00000
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25 11D-1 0.01798 0.00000 0.02510 -0.03929 0.00000
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26 11D+2 0.00000 0.05521 0.00000 0.00000 -0.20285
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27 11D-2 0.00000 0.01782 0.00000 0.00000 0.26376
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28 12D 0 0.00000 0.54942 0.00000 0.00000 2.44302
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29 12D+1 -0.15732 0.00000 -1.15561 -0.70862 0.00000
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30 12D-1 -1.20950 0.00000 0.44016 -0.25969 0.00000
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31 12D+2 0.00000 0.05125 0.00000 0.00000 -1.91307
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32 12D-2 0.00000 0.83714 0.00000 0.00000 1.33012
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33 13F 0 0.00961 0.00000 0.00146 -0.00495 0.00000
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34 13F+1 0.00000 0.00600 0.00000 0.00000 0.00104
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35 13F-1 0.00000 -0.00856 0.00000 0.00000 -0.00223
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36 13F+2 0.01023 0.00000 -0.00174 0.00476 0.00000
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37 13F-2 0.01069 0.00000 0.00857 0.00601 0.00000
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38 13F+3 0.00000 -0.01243 0.00000 0.00000 0.00309
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39 13F-3 0.00000 0.00458 0.00000 0.00000 -0.00099
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40 14F 0 -0.13979 0.00000 -0.10928 0.37822 0.00000
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41 14F+1 0.00000 0.18390 0.00000 0.00000 -0.01224
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42 14F-1 0.00000 0.19606 0.00000 0.00000 0.33047
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43 14F+2 -0.13631 0.00000 0.09945 -0.30420 0.00000
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44 14F-2 -0.09482 0.00000 -0.12801 -0.16800 0.00000
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45 14F+3 0.00000 0.09621 0.00000 0.00000 0.10961
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46 14F-3 0.00000 0.02943 0.00000 0.00000 -0.23065
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47 15G 0 0.00000 -0.00746 0.00000 0.00000 -0.02392
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48 15G+1 -0.01514 0.00000 0.00510 -0.00616 0.00000
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49 15G-1 0.00189 0.00000 -0.01900 0.03580 0.00000
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50 15G+2 0.00000 -0.00260 0.00000 0.00000 0.02010
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51 15G-2 0.00000 0.02043 0.00000 0.00000 0.01674
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52 15G+3 -0.00125 0.00000 0.00353 0.01180 0.00000
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53 15G-3 0.00580 0.00000 0.00893 -0.05169 0.00000
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54 15G+4 0.00000 0.00301 0.00000 0.00000 -0.01280
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55 15G-4 0.00000 -0.01422 0.00000 0.00000 0.03866
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56 2 O 1S 0.00000 0.00110 0.00000 0.00000 0.01305
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57 2S 0.00000 -0.00371 0.00000 0.00000 -0.01790
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58 3S 0.00000 -0.03896 0.00000 0.00000 0.04904
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59 4S 0.00000 0.09453 0.00000 0.00000 -0.39807
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60 5S 0.00000 1.36148 0.00000 0.00000 -2.44600
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61 6PX 0.00000 0.01158 0.00000 0.00000 0.01356
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62 6PY 0.00000 -0.01270 0.00000 0.00000 0.01342
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63 6PZ 0.05284 0.00000 -0.04703 -0.01018 0.00000
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64 7PX 0.00000 -0.00076 0.00000 0.00000 0.01620
|
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65 7PY 0.00000 -0.03105 0.00000 0.00000 0.01402
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66 7PZ 0.04444 0.00000 -0.04164 -0.00178 0.00000
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67 8PX 0.00000 0.40525 0.00000 0.00000 -0.22768
|
|
68 8PY 0.00000 -0.07909 0.00000 0.00000 0.13876
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69 8PZ 0.33195 0.00000 -0.17272 -0.09903 0.00000
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70 9PX 0.00000 2.18988 0.00000 0.00000 -2.44790
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71 9PY 0.00000 0.32946 0.00000 0.00000 0.40897
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72 9PZ -1.51217 0.00000 1.98763 0.13492 0.00000
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73 10D 0 0.00000 0.00126 0.00000 0.00000 0.00032
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74 10D+1 -0.00187 0.00000 -0.00198 -0.00246 0.00000
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75 10D-1 -0.00109 0.00000 0.00292 -0.00026 0.00000
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76 10D+2 0.00000 -0.00312 0.00000 0.00000 0.00101
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77 10D-2 0.00000 0.00248 0.00000 0.00000 -0.00183
|
|
78 11D 0 0.00000 0.01216 0.00000 0.00000 0.00983
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79 11D+1 0.00488 0.00000 -0.03487 -0.00205 0.00000
|
|
80 11D-1 0.04615 0.00000 -0.02190 0.00201 0.00000
|
|
81 11D+2 0.00000 0.01602 0.00000 0.00000 -0.01254
|
|
82 11D-2 0.00000 -0.04841 0.00000 0.00000 0.00953
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|
83 12D 0 0.00000 -0.13186 0.00000 0.00000 0.15491
|
|
84 12D+1 0.04132 0.00000 0.28241 -0.07896 0.00000
|
|
85 12D-1 -0.26498 0.00000 0.02196 -0.00455 0.00000
|
|
86 12D+2 0.00000 0.23331 0.00000 0.00000 -0.21161
|
|
87 12D-2 0.00000 0.25594 0.00000 0.00000 0.06834
|
|
88 13F 0 -0.00592 0.00000 0.00787 0.00210 0.00000
|
|
89 13F+1 0.00000 0.00303 0.00000 0.00000 -0.00201
|
|
90 13F-1 0.00000 0.00320 0.00000 0.00000 0.00077
|
|
91 13F+2 -0.00663 0.00000 -0.00212 -0.00052 0.00000
|
|
92 13F-2 0.00214 0.00000 0.00149 0.00147 0.00000
|
|
93 13F+3 0.00000 0.00275 0.00000 0.00000 -0.00130
|
|
94 13F-3 0.00000 -0.00166 0.00000 0.00000 0.00118
|
|
95 14F 0 0.02564 0.00000 -0.06040 -0.00713 0.00000
|
|
96 14F+1 0.00000 -0.04017 0.00000 0.00000 0.02938
|
|
97 14F-1 0.00000 -0.01531 0.00000 0.00000 0.00080
|
|
98 14F+2 0.05108 0.00000 0.03103 -0.00283 0.00000
|
|
99 14F-2 -0.02027 0.00000 -0.02740 -0.01026 0.00000
|
|
100 14F+3 0.00000 0.01792 0.00000 0.00000 -0.02037
|
|
101 14F-3 0.00000 0.00506 0.00000 0.00000 -0.00239
|
|
102 15G 0 0.00000 0.00115 0.00000 0.00000 -0.00311
|
|
103 15G+1 -0.00198 0.00000 -0.00455 0.00175 0.00000
|
|
104 15G-1 0.00383 0.00000 0.00062 -0.00148 0.00000
|
|
105 15G+2 0.00000 -0.00329 0.00000 0.00000 0.00073
|
|
106 15G-2 0.00000 -0.00224 0.00000 0.00000 0.00094
|
|
107 15G+3 0.00148 0.00000 0.00379 0.00007 0.00000
|
|
108 15G-3 -0.00130 0.00000 -0.00497 0.00112 0.00000
|
|
109 15G+4 0.00000 0.00821 0.00000 0.00000 -0.00061
|
|
110 15G-4 0.00000 -0.00215 0.00000 0.00000 0.00083
|
|
111 3 H 1S 0.00000 -0.01892 0.00000 0.00000 -0.02587
|
|
112 2S 0.00000 0.07952 0.00000 0.00000 0.22750
|
|
113 3S 0.00000 -1.38506 0.00000 0.00000 7.52130
|
|
114 4S 0.00000 -0.49114 0.00000 0.00000 1.01418
|
|
115 5PX 0.00000 0.00793 0.00000 0.00000 -0.04907
|
|
116 5PY 0.00000 -0.01695 0.00000 0.00000 0.02249
|
|
117 5PZ -0.01265 0.00000 -0.00131 0.02444 0.00000
|
|
118 6PX 0.00000 -0.05688 0.00000 0.00000 0.46435
|
|
119 6PY 0.00000 0.05239 0.00000 0.00000 -0.14489
|
|
120 6PZ 0.03374 0.00000 -0.01893 -0.03474 0.00000
|
|
121 7PX 0.00000 -0.49074 0.00000 0.00000 1.42987
|
|
122 7PY 0.00000 -0.03720 0.00000 0.00000 -0.21446
|
|
123 7PZ -0.26528 0.00000 -0.94630 0.91208 0.00000
|
|
124 8D 0 0.00000 -0.00132 0.00000 0.00000 -0.00573
|
|
125 8D+1 -0.00384 0.00000 0.01368 -0.00063 0.00000
|
|
126 8D-1 -0.00421 0.00000 -0.00140 0.00605 0.00000
|
|
127 8D+2 0.00000 0.00007 0.00000 0.00000 0.01429
|
|
128 8D-2 0.00000 -0.00247 0.00000 0.00000 -0.00682
|
|
129 9D 0 0.00000 0.04284 0.00000 0.00000 -0.07599
|
|
130 9D+1 -0.00177 0.00000 -0.18361 0.13108 0.00000
|
|
131 9D-1 0.01197 0.00000 0.02529 -0.10133 0.00000
|
|
132 9D+2 0.00000 -0.05315 0.00000 0.00000 0.10496
|
|
133 9D-2 0.00000 0.02464 0.00000 0.00000 -0.04213
|
|
134 10F 0 0.00482 0.00000 0.01167 -0.02120 0.00000
|
|
135 10F+1 0.00000 0.00414 0.00000 0.00000 -0.00127
|
|
136 10F-1 0.00000 -0.00404 0.00000 0.00000 -0.00609
|
|
137 10F+2 -0.00383 0.00000 -0.01558 0.01291 0.00000
|
|
138 10F-2 -0.00286 0.00000 0.00362 -0.01840 0.00000
|
|
139 10F+3 0.00000 -0.00764 0.00000 0.00000 0.00556
|
|
140 10F-3 0.00000 -0.00116 0.00000 0.00000 0.00192
|
|
141 4 H 1S 0.00000 -0.00619 0.00000 0.00000 0.01190
|
|
142 2S 0.00000 -0.02846 0.00000 0.00000 0.04470
|
|
143 3S 0.00000 -2.46641 0.00000 0.00000 3.37783
|
|
144 4S 0.00000 -0.22722 0.00000 0.00000 -0.39396
|
|
145 5PX 0.00000 -0.02030 0.00000 0.00000 0.01024
|
|
146 5PY 0.00000 -0.00361 0.00000 0.00000 -0.02958
|
|
147 5PZ -0.01831 0.00000 -0.03431 -0.00421 0.00000
|
|
148 6PX 0.00000 0.16040 0.00000 0.00000 -0.13425
|
|
149 6PY 0.00000 -0.05385 0.00000 0.00000 0.15368
|
|
150 6PZ 0.03898 0.00000 0.08811 0.00965 0.00000
|
|
151 7PX 0.00000 0.18229 0.00000 0.00000 -0.81002
|
|
152 7PY 0.00000 -0.90452 0.00000 0.00000 -0.08016
|
|
153 7PZ -0.35999 0.00000 -1.35223 0.00348 0.00000
|
|
154 8D 0 0.00000 0.00513 0.00000 0.00000 -0.00360
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155 8D+1 0.00174 0.00000 -0.00793 0.00147 0.00000
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156 8D-1 -0.00642 0.00000 0.00340 -0.00612 0.00000
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157 8D+2 0.00000 -0.00916 0.00000 0.00000 0.00409
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158 8D-2 0.00000 -0.00119 0.00000 0.00000 -0.00140
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159 9D 0 0.00000 0.04701 0.00000 0.00000 -0.04898
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160 9D+1 0.04996 0.00000 0.16920 -0.01687 0.00000
|
|
161 9D-1 0.03092 0.00000 -0.06834 0.03678 0.00000
|
|
162 9D+2 0.00000 0.03368 0.00000 0.00000 0.03788
|
|
163 9D-2 0.00000 0.14888 0.00000 0.00000 -0.07760
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164 10F 0 0.00979 0.00000 0.01643 -0.00376 0.00000
|
|
165 10F+1 0.00000 -0.00726 0.00000 0.00000 0.00624
|
|
166 10F-1 0.00000 0.00563 0.00000 0.00000 -0.00159
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167 10F+2 -0.01247 0.00000 -0.01694 -0.00113 0.00000
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168 10F-2 0.00420 0.00000 0.01472 -0.00360 0.00000
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169 10F+3 0.00000 -0.01343 0.00000 0.00000 -0.00397
|
|
170 10F-3 0.00000 -0.01490 0.00000 0.00000 0.00400
|
|
171 5 H 1S -0.00905 -0.01192 -0.00517 -0.00615 0.01426
|
|
172 2S 0.12649 -0.12120 0.13759 0.07698 -0.11068
|
|
173 3S 0.49651 -2.52161 0.33183 0.94083 -3.43393
|
|
174 4S -0.95108 -0.28469 0.70886 0.09587 -0.42017
|
|
175 5PX 0.01220 -0.00315 0.00137 0.02246 -0.02356
|
|
176 5PY -0.01155 0.00425 -0.00050 0.00310 -0.01334
|
|
177 5PZ 0.00590 -0.02584 -0.00045 -0.00664 -0.01197
|
|
178 6PX -0.05452 0.07317 -0.04435 -0.05842 0.15603
|
|
179 6PY -0.00504 0.02686 -0.00821 -0.02280 0.09500
|
|
180 6PZ -0.04716 0.17752 -0.03379 -0.04800 0.15830
|
|
181 7PX 0.18581 0.45765 0.32757 1.07356 0.31861
|
|
182 7PY -0.10001 0.41677 -0.17448 -0.00861 0.15843
|
|
183 7PZ 0.09583 0.09782 0.15033 -0.74197 0.60302
|
|
184 8D 0 0.00096 -0.00430 0.00109 -0.00209 -0.00583
|
|
185 8D+1 0.00204 -0.00379 0.00773 0.00563 -0.00230
|
|
186 8D-1 0.00448 -0.00237 0.00258 -0.00202 -0.00772
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|
187 8D+2 -0.00612 -0.00042 0.00792 0.00307 -0.00151
|
|
188 8D-2 0.00376 -0.00213 -0.00022 0.00826 0.00229
|
|
189 9D 0 -0.02166 0.01463 -0.01834 0.14752 -0.01156
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|
190 9D+1 -0.03101 -0.05102 -0.03902 -0.09840 -0.07193
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|
191 9D-1 -0.00328 -0.04608 -0.02738 0.05428 -0.01877
|
|
192 9D+2 0.01697 -0.01521 -0.04529 -0.07337 -0.01665
|
|
193 9D-2 0.00109 -0.01569 0.01542 -0.11129 -0.03299
|
|
194 10F 0 0.00304 -0.01065 0.00134 -0.02370 -0.00206
|
|
195 10F+1 0.00942 0.00039 0.00346 0.00174 0.00303
|
|
196 10F-1 0.00029 0.00310 0.00669 -0.01249 0.00505
|
|
197 10F+2 0.00716 0.00259 -0.00005 0.01718 0.00094
|
|
198 10F-2 -0.00016 0.00251 0.00283 0.01380 -0.00332
|
|
199 10F+3 0.00290 0.00202 0.00433 -0.00209 0.00454
|
|
200 10F-3 -0.00270 0.00032 -0.00156 0.00860 0.00079
|
|
201 6 H 1S 0.00905 -0.01192 0.00517 0.00615 0.01426
|
|
202 2S -0.12649 -0.12120 -0.13759 -0.07698 -0.11068
|
|
203 3S -0.49651 -2.52161 -0.33183 -0.94083 -3.43393
|
|
204 4S 0.95108 -0.28469 -0.70886 -0.09587 -0.42017
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|
205 5PX -0.01220 -0.00315 -0.00137 -0.02246 -0.02356
|
|
206 5PY 0.01155 0.00425 0.00050 -0.00310 -0.01334
|
|
207 5PZ 0.00590 0.02584 -0.00045 -0.00664 0.01197
|
|
208 6PX 0.05452 0.07317 0.04435 0.05842 0.15603
|
|
209 6PY 0.00504 0.02686 0.00821 0.02280 0.09500
|
|
210 6PZ -0.04716 -0.17752 -0.03379 -0.04800 -0.15830
|
|
211 7PX -0.18581 0.45765 -0.32757 -1.07356 0.31861
|
|
212 7PY 0.10001 0.41677 0.17448 0.00861 0.15843
|
|
213 7PZ 0.09583 -0.09782 0.15033 -0.74197 -0.60302
|
|
214 8D 0 -0.00096 -0.00430 -0.00109 0.00209 -0.00583
|
|
215 8D+1 0.00204 0.00379 0.00773 0.00563 0.00230
|
|
216 8D-1 0.00448 0.00237 0.00258 -0.00202 0.00772
|
|
217 8D+2 0.00612 -0.00042 -0.00792 -0.00307 -0.00151
|
|
218 8D-2 -0.00376 -0.00213 0.00022 -0.00826 0.00229
|
|
219 9D 0 0.02166 0.01463 0.01834 -0.14752 -0.01156
|
|
220 9D+1 -0.03101 0.05102 -0.03902 -0.09840 0.07193
|
|
221 9D-1 -0.00328 0.04608 -0.02738 0.05428 0.01877
|
|
222 9D+2 -0.01697 -0.01521 0.04529 0.07337 -0.01665
|
|
223 9D-2 -0.00109 -0.01569 -0.01542 0.11129 -0.03299
|
|
224 10F 0 0.00304 0.01065 0.00134 -0.02370 0.00206
|
|
225 10F+1 -0.00942 0.00039 -0.00346 -0.00174 0.00303
|
|
226 10F-1 -0.00029 0.00310 -0.00669 0.01249 0.00505
|
|
227 10F+2 0.00716 -0.00259 -0.00005 0.01718 -0.00094
|
|
228 10F-2 -0.00016 -0.00251 0.00283 0.01380 0.00332
|
|
229 10F+3 -0.00290 0.00202 -0.00433 0.00209 0.00454
|
|
230 10F-3 0.00270 0.00032 0.00156 -0.00860 0.00079
|
|
31 32 33 34 35
|
|
V V V V V
|
|
Eigenvalues -- 0.88864 0.89374 0.91608 0.96136 0.98644
|
|
1 1 C 1S 0.00000 0.00234 0.01372 0.01254 0.00000
|
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2 2S 0.00000 -0.00443 -0.04129 -0.02311 0.00000
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3 3S 0.00000 0.00076 -0.25551 -0.13787 0.00000
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4 4S 0.00000 0.40686 0.43008 1.44130 0.00000
|
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5 5S 0.00000 -1.75769 0.05576 -2.98825 0.00000
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6 6PX 0.00000 0.02610 0.00585 -0.03367 0.00000
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7 6PY 0.00000 0.01943 0.05051 0.08525 0.00000
|
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8 6PZ -0.07895 0.00000 0.00000 0.00000 0.00810
|
|
9 7PX 0.00000 -0.09713 0.03825 -0.19759 0.00000
|
|
10 7PY 0.00000 -0.00875 -0.09490 0.05446 0.00000
|
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11 7PZ -0.05986 0.00000 0.00000 0.00000 0.11590
|
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12 8PX 0.00000 2.00378 0.57379 -1.25637 0.00000
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13 8PY 0.00000 0.60692 -0.35880 2.23835 0.00000
|
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14 8PZ -5.37351 0.00000 0.00000 0.00000 -1.19629
|
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15 9PX 0.00000 0.98652 0.27566 -1.91816 0.00000
|
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16 9PY 0.00000 0.50604 -0.10972 2.36287 0.00000
|
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17 9PZ -3.64346 0.00000 0.00000 0.00000 1.04832
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|
18 10D 0 0.00000 -0.00577 -0.00652 -0.01445 0.00000
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19 10D+1 0.00870 0.00000 0.00000 0.00000 0.02179
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20 10D-1 0.01547 0.00000 0.00000 0.00000 0.00551
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|
21 10D+2 0.00000 0.00277 -0.01496 0.00225 0.00000
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22 10D-2 0.00000 0.01696 -0.00382 0.01033 0.00000
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23 11D 0 0.00000 0.08009 0.06158 0.07195 0.00000
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24 11D+1 -0.33511 0.00000 0.00000 0.00000 -0.19503
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25 11D-1 -0.25520 0.00000 0.00000 0.00000 -0.15380
|
|
26 11D+2 0.00000 -0.02799 0.06518 0.10231 0.00000
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27 11D-2 0.00000 -0.11776 0.07391 -0.10831 0.00000
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28 12D 0 0.00000 1.45958 1.42268 1.60231 0.00000
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29 12D+1 -2.53904 0.00000 0.00000 0.00000 -1.50023
|
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30 12D-1 -1.73233 0.00000 0.00000 0.00000 -2.14837
|
|
31 12D+2 0.00000 -0.40258 2.79313 0.77988 0.00000
|
|
32 12D-2 0.00000 0.07649 0.65971 -0.26926 0.00000
|
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33 13F 0 0.00110 0.00000 0.00000 0.00000 -0.00088
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34 13F+1 0.00000 -0.00193 -0.02590 0.00508 0.00000
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35 13F-1 0.00000 0.00240 0.02146 -0.00679 0.00000
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36 13F+2 0.00102 0.00000 0.00000 0.00000 -0.00419
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37 13F-2 -0.00817 0.00000 0.00000 0.00000 0.01631
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38 13F+3 0.00000 -0.00874 0.00624 -0.00692 0.00000
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39 13F-3 0.00000 -0.00029 0.02740 0.01627 0.00000
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40 14F 0 -0.16754 0.00000 0.00000 0.00000 0.09325
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41 14F+1 0.00000 0.04849 0.46876 0.03312 0.00000
|
|
42 14F-1 0.00000 -0.06918 -0.14549 0.12220 0.00000
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|
43 14F+2 -0.12308 0.00000 0.00000 0.00000 0.22713
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|
44 14F-2 -0.22413 0.00000 0.00000 0.00000 -0.45715
|
|
45 14F+3 0.00000 0.21688 -0.12480 -0.13331 0.00000
|
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46 14F-3 0.00000 0.04205 -0.29211 -0.23774 0.00000
|
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47 15G 0 0.00000 -0.01219 0.00465 -0.00399 0.00000
|
|
48 15G+1 -0.05373 0.00000 0.00000 0.00000 0.02610
|
|
49 15G-1 -0.03539 0.00000 0.00000 0.00000 -0.01378
|
|
50 15G+2 0.00000 0.03249 0.00965 -0.03930 0.00000
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51 15G-2 0.00000 0.01231 0.01171 0.01251 0.00000
|
|
52 15G+3 0.00433 0.00000 0.00000 0.00000 0.03119
|
|
53 15G-3 -0.02172 0.00000 0.00000 0.00000 -0.00251
|
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54 15G+4 0.00000 -0.03948 0.01525 -0.01034 0.00000
|
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55 15G-4 0.00000 0.00765 0.00883 0.00287 0.00000
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56 2 O 1S 0.00000 0.00785 -0.02760 0.02169 0.00000
|
|
57 2S 0.00000 -0.02273 0.02650 -0.03578 0.00000
|
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58 3S 0.00000 -0.13095 -0.20397 -0.05604 0.00000
|
|
59 4S 0.00000 0.16120 1.72177 -0.55975 0.00000
|
|
60 5S 0.00000 5.19408 0.82626 6.98996 0.00000
|
|
61 6PX 0.00000 0.00172 0.00673 0.02708 0.00000
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62 6PY 0.00000 0.00474 0.04182 0.06031 0.00000
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63 6PZ -0.03751 0.00000 0.00000 0.00000 -0.04611
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64 7PX 0.00000 -0.05973 0.05238 -0.04286 0.00000
|
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65 7PY 0.00000 0.00982 0.02302 0.02536 0.00000
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66 7PZ -0.02332 0.00000 0.00000 0.00000 -0.04151
|
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67 8PX 0.00000 0.80762 0.17993 0.74117 0.00000
|
|
68 8PY 0.00000 -0.19572 0.70215 0.49748 0.00000
|
|
69 8PZ -0.34308 0.00000 0.00000 0.00000 -0.30851
|
|
70 9PX 0.00000 1.76618 -0.01820 0.43695 0.00000
|
|
71 9PY 0.00000 -1.10069 -0.01276 0.86851 0.00000
|
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72 9PZ 0.35414 0.00000 0.00000 0.00000 -1.24947
|
|
73 10D 0 0.00000 0.00487 0.00602 0.01201 0.00000
|
|
74 10D+1 0.00280 0.00000 0.00000 0.00000 -0.00128
|
|
75 10D-1 0.00086 0.00000 0.00000 0.00000 -0.00130
|
|
76 10D+2 0.00000 -0.00148 0.00512 0.00412 0.00000
|
|
77 10D-2 0.00000 0.00047 0.00127 0.00165 0.00000
|
|
78 11D 0 0.00000 -0.00943 -0.04783 -0.02551 0.00000
|
|
79 11D+1 -0.01730 0.00000 0.00000 0.00000 0.00844
|
|
80 11D-1 -0.01253 0.00000 0.00000 0.00000 0.03623
|
|
81 11D+2 0.00000 0.01569 -0.01319 0.01974 0.00000
|
|
82 11D-2 0.00000 0.01933 -0.01690 0.00031 0.00000
|
|
83 12D 0 0.00000 -0.34157 0.09597 -0.19831 0.00000
|
|
84 12D+1 -0.02365 0.00000 0.00000 0.00000 -0.18354
|
|
85 12D-1 0.02943 0.00000 0.00000 0.00000 -0.02384
|
|
86 12D+2 0.00000 0.24961 -0.05045 0.03438 0.00000
|
|
87 12D-2 0.00000 -0.58288 0.11476 -0.46298 0.00000
|
|
88 13F 0 -0.00002 0.00000 0.00000 0.00000 -0.00221
|
|
89 13F+1 0.00000 0.00182 -0.00331 0.00038 0.00000
|
|
90 13F-1 0.00000 0.00025 -0.00335 -0.00244 0.00000
|
|
91 13F+2 0.00241 0.00000 0.00000 0.00000 0.00218
|
|
92 13F-2 -0.00228 0.00000 0.00000 0.00000 0.00191
|
|
93 13F+3 0.00000 -0.00086 0.00474 -0.00310 0.00000
|
|
94 13F-3 0.00000 0.00430 -0.00821 0.00852 0.00000
|
|
95 14F 0 0.01322 0.00000 0.00000 0.00000 0.01602
|
|
96 14F+1 0.00000 -0.05303 0.00672 -0.03476 0.00000
|
|
97 14F-1 0.00000 0.01514 0.00960 0.02230 0.00000
|
|
98 14F+2 -0.01794 0.00000 0.00000 0.00000 -0.03006
|
|
99 14F-2 0.01204 0.00000 0.00000 0.00000 -0.01319
|
|
100 14F+3 0.00000 0.01608 -0.01194 0.04332 0.00000
|
|
101 14F-3 0.00000 -0.09522 0.02824 -0.12090 0.00000
|
|
102 15G 0 0.00000 0.00538 -0.00260 0.00310 0.00000
|
|
103 15G+1 0.00265 0.00000 0.00000 0.00000 0.00423
|
|
104 15G-1 -0.00012 0.00000 0.00000 0.00000 -0.00312
|
|
105 15G+2 0.00000 -0.00390 -0.00048 -0.00393 0.00000
|
|
106 15G-2 0.00000 0.00661 -0.00386 0.00654 0.00000
|
|
107 15G+3 0.00019 0.00000 0.00000 0.00000 0.00150
|
|
108 15G-3 0.00058 0.00000 0.00000 0.00000 -0.00104
|
|
109 15G+4 0.00000 -0.00172 0.00096 0.00372 0.00000
|
|
110 15G-4 0.00000 -0.01077 0.00248 -0.00764 0.00000
|
|
111 3 H 1S 0.00000 -0.00307 0.01392 0.00336 0.00000
|
|
112 2S 0.00000 0.06928 -0.23458 0.19750 0.00000
|
|
113 3S 0.00000 2.77046 -0.11924 -1.94182 0.00000
|
|
114 4S 0.00000 0.52446 0.13463 -0.91278 0.00000
|
|
115 5PX 0.00000 -0.02154 -0.00547 0.02400 0.00000
|
|
116 5PY 0.00000 -0.01590 -0.00358 -0.00362 0.00000
|
|
117 5PZ 0.01823 0.00000 0.00000 0.00000 -0.02292
|
|
118 6PX 0.00000 0.15327 -0.03684 -0.10070 0.00000
|
|
119 6PY 0.00000 0.00234 0.06061 0.04576 0.00000
|
|
120 6PZ -0.06236 0.00000 0.00000 0.00000 0.06332
|
|
121 7PX 0.00000 -0.08029 0.75102 -0.73353 0.00000
|
|
122 7PY 0.00000 -1.45313 1.41611 0.26587 0.00000
|
|
123 7PZ 0.47139 0.00000 0.00000 0.00000 -1.31551
|
|
124 8D 0 0.00000 -0.00265 0.00356 0.00552 0.00000
|
|
125 8D+1 -0.00274 0.00000 0.00000 0.00000 0.00606
|
|
126 8D-1 -0.00492 0.00000 0.00000 0.00000 -0.00531
|
|
127 8D+2 0.00000 0.01289 -0.01892 0.00741 0.00000
|
|
128 8D-2 0.00000 0.00200 -0.01400 -0.00421 0.00000
|
|
129 9D 0 0.00000 0.00052 0.01296 0.01880 0.00000
|
|
130 9D+1 0.04175 0.00000 0.00000 0.00000 -0.15394
|
|
131 9D-1 0.00205 0.00000 0.00000 0.00000 0.04038
|
|
132 9D+2 0.00000 -0.13811 0.23985 -0.10400 0.00000
|
|
133 9D-2 0.00000 -0.16322 0.18625 0.10317 0.00000
|
|
134 10F 0 -0.00358 0.00000 0.00000 0.00000 0.01041
|
|
135 10F+1 0.00000 0.00909 0.00735 0.00730 0.00000
|
|
136 10F-1 0.00000 0.00579 -0.00523 -0.00568 0.00000
|
|
137 10F+2 0.00502 0.00000 0.00000 0.00000 -0.02377
|
|
138 10F-2 -0.00919 0.00000 0.00000 0.00000 0.00595
|
|
139 10F+3 0.00000 -0.03012 0.03143 -0.00330 0.00000
|
|
140 10F-3 0.00000 -0.01539 0.00055 0.01095 0.00000
|
|
141 4 H 1S 0.00000 0.01506 -0.00430 0.03306 0.00000
|
|
142 2S 0.00000 -0.39463 0.14110 -0.33221 0.00000
|
|
143 3S 0.00000 -3.94534 -0.26652 -1.79348 0.00000
|
|
144 4S 0.00000 -0.31265 -0.02684 0.63218 0.00000
|
|
145 5PX 0.00000 -0.00081 -0.01132 -0.00294 0.00000
|
|
146 5PY 0.00000 0.02671 -0.00449 0.00494 0.00000
|
|
147 5PZ 0.02118 0.00000 0.00000 0.00000 0.02080
|
|
148 6PX 0.00000 0.31457 0.01200 0.27246 0.00000
|
|
149 6PY 0.00000 -0.17618 0.02413 -0.08016 0.00000
|
|
150 6PZ -0.07940 0.00000 0.00000 0.00000 -0.06746
|
|
151 7PX 0.00000 1.77702 0.26005 0.96919 0.00000
|
|
152 7PY 0.00000 0.73164 -0.11635 0.44795 0.00000
|
|
153 7PZ 0.60534 0.00000 0.00000 0.00000 0.86573
|
|
154 8D 0 0.00000 0.00669 0.00304 0.00635 0.00000
|
|
155 8D+1 -0.00093 0.00000 0.00000 0.00000 -0.00006
|
|
156 8D-1 -0.00350 0.00000 0.00000 0.00000 0.00194
|
|
157 8D+2 0.00000 -0.00318 0.00415 -0.00080 0.00000
|
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158 8D-2 0.00000 0.01380 -0.00135 0.01486 0.00000
|
|
159 9D 0 0.00000 0.08641 0.02927 0.04374 0.00000
|
|
160 9D+1 -0.04574 0.00000 0.00000 0.00000 -0.05438
|
|
161 9D-1 0.03161 0.00000 0.00000 0.00000 0.02492
|
|
162 9D+2 0.00000 -0.22008 -0.08440 -0.16882 0.00000
|
|
163 9D-2 0.00000 -0.03685 0.08291 -0.05672 0.00000
|
|
164 10F 0 -0.01097 0.00000 0.00000 0.00000 -0.00729
|
|
165 10F+1 0.00000 -0.00425 -0.01651 0.00463 0.00000
|
|
166 10F-1 0.00000 -0.00742 0.00582 -0.00511 0.00000
|
|
167 10F+2 0.00752 0.00000 0.00000 0.00000 0.00828
|
|
168 10F-2 -0.00699 0.00000 0.00000 0.00000 -0.01180
|
|
169 10F+3 0.00000 0.02374 0.00761 0.00943 0.00000
|
|
170 10F-3 0.00000 0.00566 -0.02306 0.00010 0.00000
|
|
171 5 H 1S -0.01951 0.01114 0.01473 0.02171 -0.02352
|
|
172 2S 0.06975 -0.02588 -0.18435 -0.10668 0.21360
|
|
173 3S 6.63428 -1.17494 -0.99173 -0.32260 2.48231
|
|
174 4S 1.07736 -0.01395 0.01534 0.39471 -0.71683
|
|
175 5PX 0.01140 -0.01373 -0.00365 0.01817 0.00575
|
|
176 5PY 0.00766 0.00692 -0.00315 -0.01723 0.02058
|
|
177 5PZ 0.05078 -0.00619 -0.00245 -0.00561 0.00108
|
|
178 6PX -0.14516 0.04995 0.05435 -0.04336 -0.07978
|
|
179 6PY -0.11794 0.00118 0.05968 0.08275 -0.10357
|
|
180 6PZ -0.36201 0.05886 0.07728 0.06951 -0.12298
|
|
181 7PX -0.87772 -0.13191 -0.53825 1.33010 -0.12571
|
|
182 7PY -1.14834 0.68533 1.20756 -0.37021 0.96884
|
|
183 7PZ -0.79841 0.03901 -0.25542 -0.43108 -1.05812
|
|
184 8D 0 0.00991 -0.00400 -0.00974 -0.01022 -0.00219
|
|
185 8D+1 0.00690 -0.00310 -0.01274 0.00442 0.00113
|
|
186 8D-1 0.00154 0.00035 0.00765 -0.00395 0.00838
|
|
187 8D+2 0.00333 0.00018 -0.01183 0.00818 -0.00120
|
|
188 8D-2 0.00332 0.00262 0.00291 0.00202 0.00846
|
|
189 9D 0 0.00158 0.02140 0.09054 0.10285 0.13584
|
|
190 9D+1 0.08203 0.04105 0.07798 -0.09685 0.05469
|
|
191 9D-1 0.13585 -0.06048 -0.11720 0.05487 -0.09317
|
|
192 9D+2 -0.02276 0.03582 0.16566 -0.09437 0.04655
|
|
193 9D-2 0.08427 -0.02159 -0.04364 -0.01790 -0.07580
|
|
194 10F 0 0.01001 -0.00172 -0.01036 -0.01203 -0.01825
|
|
195 10F+1 0.00281 -0.00940 0.00051 0.00621 -0.00855
|
|
196 10F-1 -0.00234 0.00583 -0.00375 -0.01174 0.00653
|
|
197 10F+2 0.00474 -0.00996 -0.01922 0.01237 -0.01188
|
|
198 10F-2 -0.01034 -0.00194 -0.00110 -0.00341 0.01379
|
|
199 10F+3 0.00537 -0.00619 -0.01138 0.00741 -0.00283
|
|
200 10F-3 -0.00571 -0.00554 -0.00911 0.00482 -0.00072
|
|
201 6 H 1S 0.01951 0.01114 0.01473 0.02171 0.02352
|
|
202 2S -0.06975 -0.02588 -0.18435 -0.10668 -0.21360
|
|
203 3S -6.63428 -1.17494 -0.99173 -0.32260 -2.48231
|
|
204 4S -1.07736 -0.01395 0.01534 0.39471 0.71683
|
|
205 5PX -0.01140 -0.01373 -0.00365 0.01817 -0.00575
|
|
206 5PY -0.00766 0.00692 -0.00315 -0.01723 -0.02058
|
|
207 5PZ 0.05078 0.00619 0.00245 0.00561 0.00108
|
|
208 6PX 0.14516 0.04995 0.05435 -0.04336 0.07978
|
|
209 6PY 0.11794 0.00118 0.05968 0.08275 0.10357
|
|
210 6PZ -0.36201 -0.05886 -0.07728 -0.06951 -0.12298
|
|
211 7PX 0.87772 -0.13191 -0.53825 1.33010 0.12571
|
|
212 7PY 1.14834 0.68533 1.20756 -0.37021 -0.96884
|
|
213 7PZ -0.79841 -0.03901 0.25542 0.43108 -1.05812
|
|
214 8D 0 -0.00991 -0.00400 -0.00974 -0.01022 0.00219
|
|
215 8D+1 0.00690 0.00310 0.01274 -0.00442 0.00113
|
|
216 8D-1 0.00154 -0.00035 -0.00765 0.00395 0.00838
|
|
217 8D+2 -0.00333 0.00018 -0.01183 0.00818 0.00120
|
|
218 8D-2 -0.00332 0.00262 0.00291 0.00202 -0.00846
|
|
219 9D 0 -0.00158 0.02140 0.09054 0.10285 -0.13584
|
|
220 9D+1 0.08203 -0.04105 -0.07798 0.09685 0.05469
|
|
221 9D-1 0.13585 0.06048 0.11720 -0.05487 -0.09317
|
|
222 9D+2 0.02276 0.03582 0.16566 -0.09437 -0.04655
|
|
223 9D-2 -0.08427 -0.02159 -0.04364 -0.01790 0.07580
|
|
224 10F 0 0.01001 0.00172 0.01036 0.01203 -0.01825
|
|
225 10F+1 -0.00281 -0.00940 0.00051 0.00621 0.00855
|
|
226 10F-1 0.00234 0.00583 -0.00375 -0.01174 -0.00653
|
|
227 10F+2 0.00474 0.00996 0.01922 -0.01237 -0.01188
|
|
228 10F-2 -0.01034 0.00194 0.00110 0.00341 0.01379
|
|
229 10F+3 -0.00537 -0.00619 -0.01138 0.00741 0.00283
|
|
230 10F-3 0.00571 -0.00554 -0.00911 0.00482 0.00072
|
|
36 37 38 39 40
|
|
V V V V V
|
|
Eigenvalues -- 0.99783 1.10123 1.10274 1.14171 1.16345
|
|
1 1 C 1S 0.01658 -0.01135 0.00000 -0.05568 0.00000
|
|
2 2S -0.04155 0.03562 0.00000 0.06603 0.00000
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|
3 3S -0.38436 -0.02659 0.00000 -1.41568 0.00000
|
|
4 4S 1.47887 2.24837 0.00000 11.46029 0.00000
|
|
5 5S 3.01858 0.55323 0.00000 10.94055 0.00000
|
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6 6PX 0.02103 0.04988 0.00000 -0.01450 0.00000
|
|
7 6PY 0.12712 0.00928 0.00000 0.03376 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.07798 0.00000 -0.04797
|
|
9 7PX 0.17228 0.30381 0.00000 -0.11324 0.00000
|
|
10 7PY 0.17787 0.00038 0.00000 0.22934 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.42839 0.00000 -0.18968
|
|
12 8PX 1.45722 4.56738 0.00000 -1.75523 0.00000
|
|
13 8PY 1.40097 2.86784 0.00000 2.71025 0.00000
|
|
14 8PZ 0.00000 0.00000 -8.50409 0.00000 -5.22159
|
|
15 9PX 1.43525 2.29229 0.00000 -0.89131 0.00000
|
|
16 9PY 1.58323 0.38497 0.00000 0.77980 0.00000
|
|
17 9PZ 0.00000 0.00000 -3.16325 0.00000 -1.05713
|
|
18 10D 0 0.01789 -0.02290 0.00000 0.00182 0.00000
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19 10D+1 0.00000 0.00000 0.01120 0.00000 0.02485
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20 10D-1 0.00000 0.00000 0.01560 0.00000 0.02643
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|
21 10D+2 0.00794 -0.01659 0.00000 0.00297 0.00000
|
|
22 10D-2 0.00162 -0.01814 0.00000 -0.00103 0.00000
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23 11D 0 -0.05909 0.38446 0.00000 0.01503 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.36200 0.00000 -0.44828
|
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25 11D-1 0.00000 0.00000 -0.54463 0.00000 -0.16955
|
|
26 11D+2 -0.13629 0.03747 0.00000 0.14366 0.00000
|
|
27 11D-2 0.07206 0.19030 0.00000 -0.04263 0.00000
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28 12D 0 -0.46495 1.42326 0.00000 0.08499 0.00000
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29 12D+1 0.00000 0.00000 -0.08471 0.00000 -4.02567
|
|
30 12D-1 0.00000 0.00000 -2.80073 0.00000 0.36583
|
|
31 12D+2 0.50732 0.39305 0.00000 0.30049 0.00000
|
|
32 12D-2 0.27616 -1.14397 0.00000 -0.64834 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.01556 0.00000 0.00206
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34 13F+1 0.00458 0.01620 0.00000 0.04641 0.00000
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|
35 13F-1 0.02479 0.02525 0.00000 0.01187 0.00000
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36 13F+2 0.00000 0.00000 -0.01344 0.00000 0.00310
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37 13F-2 0.00000 0.00000 -0.04695 0.00000 -0.00764
|
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38 13F+3 0.00636 0.01669 0.00000 -0.01405 0.00000
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|
39 13F-3 -0.00111 -0.01379 0.00000 0.02842 0.00000
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|
40 14F 0 0.00000 0.00000 0.11897 0.00000 -0.17714
|
|
41 14F+1 0.06988 0.05246 0.00000 0.24396 0.00000
|
|
42 14F-1 -0.11502 -0.15653 0.00000 0.31041 0.00000
|
|
43 14F+2 0.00000 0.00000 0.15561 0.00000 -0.18339
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|
44 14F-2 0.00000 0.00000 0.05288 0.00000 -0.22603
|
|
45 14F+3 -0.03842 -0.01680 0.00000 -0.13590 0.00000
|
|
46 14F-3 0.22244 0.05388 0.00000 0.23623 0.00000
|
|
47 15G 0 -0.01172 -0.00731 0.00000 0.00751 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.02369 0.00000 -0.01403
|
|
49 15G-1 0.00000 0.00000 -0.02421 0.00000 -0.00745
|
|
50 15G+2 0.00359 0.00813 0.00000 -0.00587 0.00000
|
|
51 15G-2 0.02283 0.01175 0.00000 0.03869 0.00000
|
|
52 15G+3 0.00000 0.00000 0.02181 0.00000 -0.02397
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53 15G-3 0.00000 0.00000 -0.01477 0.00000 -0.01027
|
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54 15G+4 -0.01734 -0.02562 0.00000 0.01221 0.00000
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|
55 15G-4 -0.00746 0.00459 0.00000 -0.02100 0.00000
|
|
56 2 O 1S -0.01447 0.02094 0.00000 -0.04324 0.00000
|
|
57 2S 0.02570 -0.03387 0.00000 0.06869 0.00000
|
|
58 3S 0.05210 -0.02326 0.00000 -0.05031 0.00000
|
|
59 4S -0.10417 -0.55483 0.00000 1.90280 0.00000
|
|
60 5S -0.91801 6.78428 0.00000 -1.19135 0.00000
|
|
61 6PX -0.00793 0.03215 0.00000 0.03536 0.00000
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62 6PY 0.08236 0.01192 0.00000 -0.01520 0.00000
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|
63 6PZ 0.00000 0.00000 -0.03219 0.00000 0.05120
|
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64 7PX -0.01772 0.00870 0.00000 0.11458 0.00000
|
|
65 7PY 0.11528 -0.05045 0.00000 0.03115 0.00000
|
|
66 7PZ 0.00000 0.00000 -0.06423 0.00000 0.05160
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|
67 8PX -0.38547 0.63665 0.00000 0.54267 0.00000
|
|
68 8PY 0.62478 0.35200 0.00000 -0.62159 0.00000
|
|
69 8PZ 0.00000 0.00000 -0.05690 0.00000 0.27767
|
|
70 9PX -0.37680 0.56889 0.00000 0.47043 0.00000
|
|
71 9PY -0.48304 1.78966 0.00000 -1.35831 0.00000
|
|
72 9PZ 0.00000 0.00000 0.61264 0.00000 -0.35992
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|
73 10D 0 -0.00176 0.00638 0.00000 -0.00291 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00284 0.00000 -0.00201
|
|
75 10D-1 0.00000 0.00000 0.00356 0.00000 -0.00400
|
|
76 10D+2 0.00826 -0.00390 0.00000 -0.01012 0.00000
|
|
77 10D-2 -0.00397 -0.00095 0.00000 0.00382 0.00000
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|
78 11D 0 0.01161 0.00832 0.00000 -0.00665 0.00000
|
|
79 11D+1 0.00000 0.00000 -0.00775 0.00000 -0.00953
|
|
80 11D-1 0.00000 0.00000 0.00089 0.00000 -0.02198
|
|
81 11D+2 -0.03947 0.01470 0.00000 0.03756 0.00000
|
|
82 11D-2 0.02639 0.04189 0.00000 -0.01698 0.00000
|
|
83 12D 0 0.05814 -0.28022 0.00000 0.20071 0.00000
|
|
84 12D+1 0.00000 0.00000 0.18265 0.00000 -0.09458
|
|
85 12D-1 0.00000 0.00000 0.16718 0.00000 0.01154
|
|
86 12D+2 0.29770 -0.01424 0.00000 -0.06106 0.00000
|
|
87 12D-2 0.05149 -0.24643 0.00000 0.04673 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00492 0.00000 -0.00125
|
|
89 13F+1 0.00455 0.00038 0.00000 -0.01073 0.00000
|
|
90 13F-1 -0.00537 0.00735 0.00000 -0.00128 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00306 0.00000 0.00289
|
|
92 13F-2 0.00000 0.00000 0.00169 0.00000 -0.00467
|
|
93 13F+3 -0.00623 -0.00858 0.00000 0.00737 0.00000
|
|
94 13F-3 -0.00300 0.00295 0.00000 -0.01286 0.00000
|
|
95 14F 0 0.00000 0.00000 -0.03959 0.00000 0.01999
|
|
96 14F+1 -0.01096 -0.01432 0.00000 0.06273 0.00000
|
|
97 14F-1 0.02101 -0.06480 0.00000 0.02494 0.00000
|
|
98 14F+2 0.00000 0.00000 -0.01693 0.00000 -0.01693
|
|
99 14F-2 0.00000 0.00000 -0.00564 0.00000 0.02301
|
|
100 14F+3 0.05110 0.07639 0.00000 -0.06190 0.00000
|
|
101 14F-3 0.06283 -0.02164 0.00000 0.07967 0.00000
|
|
102 15G 0 -0.00047 0.00505 0.00000 -0.00568 0.00000
|
|
103 15G+1 0.00000 0.00000 -0.00276 0.00000 0.00215
|
|
104 15G-1 0.00000 0.00000 -0.00141 0.00000 0.00285
|
|
105 15G+2 -0.00333 0.00196 0.00000 0.00322 0.00000
|
|
106 15G-2 -0.00230 -0.00064 0.00000 -0.00158 0.00000
|
|
107 15G+3 0.00000 0.00000 -0.00098 0.00000 -0.00063
|
|
108 15G-3 0.00000 0.00000 -0.00327 0.00000 0.00257
|
|
109 15G+4 0.00201 0.00687 0.00000 -0.00839 0.00000
|
|
110 15G-4 0.00146 0.00097 0.00000 0.00445 0.00000
|
|
111 3 H 1S 0.01219 0.02037 0.00000 0.00251 0.00000
|
|
112 2S -0.26960 -0.13864 0.00000 0.02837 0.00000
|
|
113 3S 0.18283 3.26225 0.00000 -7.70785 0.00000
|
|
114 4S 0.41041 1.94167 0.00000 -2.02935 0.00000
|
|
115 5PX -0.00984 0.00367 0.00000 0.03058 0.00000
|
|
116 5PY -0.02770 0.00544 0.00000 -0.02644 0.00000
|
|
117 5PZ 0.00000 0.00000 -0.00591 0.00000 -0.02451
|
|
118 6PX -0.03766 -0.01624 0.00000 -0.28101 0.00000
|
|
119 6PY 0.13261 -0.01704 0.00000 0.17380 0.00000
|
|
120 6PZ 0.00000 0.00000 0.01651 0.00000 0.13745
|
|
121 7PX 0.25314 2.00849 0.00000 -3.55651 0.00000
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|
122 7PY -1.20015 -1.48214 0.00000 0.34019 0.00000
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|
123 7PZ 0.00000 0.00000 1.60277 0.00000 -2.09513
|
|
124 8D 0 0.00572 0.01397 0.00000 -0.00684 0.00000
|
|
125 8D+1 0.00000 0.00000 -0.02589 0.00000 0.02161
|
|
126 8D-1 0.00000 0.00000 -0.00479 0.00000 -0.00024
|
|
127 8D+2 -0.00400 -0.00018 0.00000 0.00918 0.00000
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|
128 8D-2 0.00958 0.01645 0.00000 -0.00120 0.00000
|
|
129 9D 0 -0.05410 -0.18038 0.00000 0.19478 0.00000
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|
130 9D+1 0.00000 0.00000 0.28027 0.00000 -0.21898
|
|
131 9D-1 0.00000 0.00000 0.03315 0.00000 0.01109
|
|
132 9D+2 0.01547 0.07983 0.00000 -0.29111 0.00000
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|
133 9D-2 -0.14109 -0.23700 0.00000 0.15511 0.00000
|
|
134 10F 0 0.00000 0.00000 -0.01284 0.00000 0.01729
|
|
135 10F+1 -0.00647 -0.01681 0.00000 0.01598 0.00000
|
|
136 10F-1 0.01311 0.01412 0.00000 -0.00664 0.00000
|
|
137 10F+2 0.00000 0.00000 0.01800 0.00000 -0.02012
|
|
138 10F-2 0.00000 0.00000 0.00557 0.00000 -0.00003
|
|
139 10F+3 -0.00741 0.00579 0.00000 -0.02075 0.00000
|
|
140 10F-3 -0.02127 -0.01804 0.00000 0.01671 0.00000
|
|
141 4 H 1S 0.00031 -0.02444 0.00000 -0.03483 0.00000
|
|
142 2S -0.10068 -0.19200 0.00000 0.23799 0.00000
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|
143 3S 1.21867 -3.35097 0.00000 -2.15378 0.00000
|
|
144 4S -0.01784 -0.42799 0.00000 -0.73718 0.00000
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|
145 5PX 0.00112 -0.00258 0.00000 0.00502 0.00000
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146 5PY -0.01423 -0.02865 0.00000 -0.00962 0.00000
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147 5PZ 0.00000 0.00000 -0.01494 0.00000 0.01108
|
|
148 6PX -0.03972 0.10593 0.00000 -0.16749 0.00000
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149 6PY 0.03339 0.10806 0.00000 0.10388 0.00000
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150 6PZ 0.00000 0.00000 0.04891 0.00000 -0.04857
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151 7PX -1.04922 1.21670 0.00000 2.05677 0.00000
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152 7PY -0.21302 -1.67595 0.00000 -0.68446 0.00000
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153 7PZ 0.00000 0.00000 -0.61645 0.00000 0.54751
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154 8D 0 0.00623 -0.01009 0.00000 -0.00867 0.00000
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155 8D+1 0.00000 0.00000 -0.00409 0.00000 0.00154
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156 8D-1 0.00000 0.00000 -0.00563 0.00000 -0.00533
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157 8D+2 0.00327 -0.00260 0.00000 0.01489 0.00000
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158 8D-2 0.00354 -0.00112 0.00000 -0.01404 0.00000
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159 9D 0 -0.10581 0.11348 0.00000 0.11580 0.00000
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160 9D+1 0.00000 0.00000 0.07298 0.00000 -0.06123
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161 9D-1 0.00000 0.00000 0.02420 0.00000 0.03573
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162 9D+2 0.14076 -0.00719 0.00000 -0.22262 0.00000
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163 9D-2 -0.00503 0.14284 0.00000 0.10435 0.00000
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164 10F 0 0.00000 0.00000 0.00868 0.00000 -0.01120
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165 10F+1 0.01470 0.00094 0.00000 -0.02988 0.00000
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166 10F-1 0.00062 0.00921 0.00000 0.00621 0.00000
|
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167 10F+2 0.00000 0.00000 -0.00588 0.00000 0.00161
|
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168 10F-2 0.00000 0.00000 0.00652 0.00000 -0.00387
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169 10F+3 -0.02733 -0.02086 0.00000 0.03259 0.00000
|
|
170 10F-3 0.00194 -0.01474 0.00000 -0.02363 0.00000
|
|
171 5 H 1S -0.00445 -0.01680 0.00584 0.00207 0.00805
|
|
172 2S 0.11048 0.09595 -0.27371 -0.11053 0.17162
|
|
173 3S -2.16844 -4.42909 8.56353 -4.84042 6.23095
|
|
174 4S -0.83623 -1.21348 2.04969 -1.13607 1.17599
|
|
175 5PX -0.01097 0.00116 0.01509 -0.00748 0.00838
|
|
176 5PY -0.03268 0.01631 0.01959 -0.01642 -0.00682
|
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177 5PZ -0.00317 -0.01246 0.01698 -0.01867 -0.00681
|
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178 6PX 0.04607 -0.00722 -0.09347 0.10158 -0.10143
|
|
179 6PY 0.15994 -0.07377 -0.12030 0.11875 -0.00170
|
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180 6PZ 0.03243 0.08928 -0.13761 0.19968 -0.05011
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181 7PX -0.43253 1.05221 -2.79421 1.41391 -0.33380
|
|
182 7PY -0.59772 1.93264 -0.94294 0.50881 -2.37389
|
|
183 7PZ 1.23016 1.89657 -3.48939 1.70757 -2.81331
|
|
184 8D 0 0.00993 0.00301 -0.00509 -0.00182 -0.00816
|
|
185 8D+1 -0.00506 0.00908 -0.02383 0.00718 0.00050
|
|
186 8D-1 -0.00189 0.01535 -0.00681 0.00321 -0.01717
|
|
187 8D+2 -0.00209 -0.00266 -0.01038 0.00081 0.01239
|
|
188 8D-2 -0.00154 0.00426 -0.00355 -0.00144 -0.00594
|
|
189 9D 0 -0.16235 -0.12755 0.18096 -0.08168 0.14685
|
|
190 9D+1 0.01683 -0.14845 0.41975 -0.19784 0.07892
|
|
191 9D-1 -0.01711 -0.21367 0.19449 -0.12341 0.28288
|
|
192 9D+2 0.03360 0.03960 0.12552 -0.04169 -0.12165
|
|
193 9D-2 0.00511 -0.09637 0.11189 -0.05105 0.12294
|
|
194 10F 0 0.02011 0.00078 -0.00323 -0.00101 -0.00518
|
|
195 10F+1 0.00551 0.01259 -0.03281 0.01389 -0.00761
|
|
196 10F-1 0.00107 0.01555 -0.01975 0.00864 -0.01893
|
|
197 10F+2 0.00102 -0.00544 -0.01840 0.00591 0.01592
|
|
198 10F-2 -0.00187 0.01897 -0.02231 0.00846 -0.01749
|
|
199 10F+3 -0.00139 -0.00599 -0.00577 0.00275 0.01005
|
|
200 10F-3 -0.00225 0.00132 -0.00203 0.00328 -0.00186
|
|
201 6 H 1S -0.00445 -0.01680 -0.00584 0.00207 -0.00805
|
|
202 2S 0.11048 0.09595 0.27371 -0.11053 -0.17162
|
|
203 3S -2.16844 -4.42909 -8.56353 -4.84042 -6.23095
|
|
204 4S -0.83623 -1.21348 -2.04969 -1.13607 -1.17599
|
|
205 5PX -0.01097 0.00116 -0.01509 -0.00748 -0.00838
|
|
206 5PY -0.03268 0.01631 -0.01959 -0.01642 0.00682
|
|
207 5PZ 0.00317 0.01246 0.01698 0.01867 -0.00681
|
|
208 6PX 0.04607 -0.00722 0.09347 0.10158 0.10143
|
|
209 6PY 0.15994 -0.07377 0.12030 0.11875 0.00170
|
|
210 6PZ -0.03243 -0.08928 -0.13761 -0.19968 -0.05011
|
|
211 7PX -0.43253 1.05221 2.79421 1.41391 0.33380
|
|
212 7PY -0.59772 1.93264 0.94294 0.50881 2.37389
|
|
213 7PZ -1.23016 -1.89657 -3.48939 -1.70757 -2.81331
|
|
214 8D 0 0.00993 0.00301 0.00509 -0.00182 0.00816
|
|
215 8D+1 0.00506 -0.00908 -0.02383 -0.00718 0.00050
|
|
216 8D-1 0.00189 -0.01535 -0.00681 -0.00321 -0.01717
|
|
217 8D+2 -0.00209 -0.00266 0.01038 0.00081 -0.01239
|
|
218 8D-2 -0.00154 0.00426 0.00355 -0.00144 0.00594
|
|
219 9D 0 -0.16235 -0.12755 -0.18096 -0.08168 -0.14685
|
|
220 9D+1 -0.01683 0.14845 0.41975 0.19784 0.07892
|
|
221 9D-1 0.01711 0.21367 0.19449 0.12341 0.28288
|
|
222 9D+2 0.03360 0.03960 -0.12552 -0.04169 0.12165
|
|
223 9D-2 0.00511 -0.09637 -0.11189 -0.05105 -0.12294
|
|
224 10F 0 -0.02011 -0.00078 -0.00323 0.00101 -0.00518
|
|
225 10F+1 0.00551 0.01259 0.03281 0.01389 0.00761
|
|
226 10F-1 0.00107 0.01555 0.01975 0.00864 0.01893
|
|
227 10F+2 -0.00102 0.00544 -0.01840 -0.00591 0.01592
|
|
228 10F-2 0.00187 -0.01897 -0.02231 -0.00846 -0.01749
|
|
229 10F+3 -0.00139 -0.00599 0.00577 0.00275 -0.01005
|
|
230 10F-3 -0.00225 0.00132 0.00203 0.00328 0.00186
|
|
41 42 43 44 45
|
|
V V V V V
|
|
Eigenvalues -- 1.17268 1.17755 1.24262 1.44295 1.45083
|
|
1 1 C 1S -0.03067 0.05026 0.03226 0.00000 0.00461
|
|
2 2S 0.04161 -0.08990 -0.03772 0.00000 0.00531
|
|
3 3S -0.56193 0.79566 0.76910 0.00000 0.43941
|
|
4 4S 5.08912 -9.69276 -6.57382 0.00000 -2.34573
|
|
5 5S 4.38728 -5.49615 -4.85013 0.00000 -1.57251
|
|
6 6PX 0.06184 0.03706 -0.00120 0.00000 -0.08503
|
|
7 6PY -0.00220 -0.01028 -0.02988 0.00000 -0.00966
|
|
8 6PZ 0.00000 0.00000 0.00000 0.08661 0.00000
|
|
9 7PX 0.24034 0.12371 -0.08755 0.00000 0.51327
|
|
10 7PY 0.06641 -0.06979 -0.10745 0.00000 -0.09995
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.54761 0.00000
|
|
12 8PX 8.00704 4.81487 -0.59803 0.00000 2.15136
|
|
13 8PY 1.20484 -3.47896 -0.61291 0.00000 1.15850
|
|
14 8PZ 0.00000 0.00000 0.00000 -1.93511 0.00000
|
|
15 9PX 1.65549 0.79362 -0.02303 0.00000 -0.37275
|
|
16 9PY 0.20654 -1.01128 -0.66602 0.00000 -0.04646
|
|
17 9PZ 0.00000 0.00000 0.00000 0.03314 0.00000
|
|
18 10D 0 -0.01807 -0.00331 -0.00029 0.00000 0.00092
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.00572 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00193 0.00000
|
|
21 10D+2 0.01224 0.03532 -0.01027 0.00000 -0.01851
|
|
22 10D-2 -0.00217 -0.00988 0.01011 0.00000 0.01108
|
|
23 11D 0 0.34315 0.12858 -0.18643 0.00000 0.56458
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.69279 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.50604 0.00000
|
|
26 11D+2 -0.19631 -0.49914 0.12329 0.00000 -0.34714
|
|
27 11D-2 0.41646 0.10662 0.04178 0.00000 0.42609
|
|
28 12D 0 1.07735 1.71772 -2.82366 0.00000 0.54648
|
|
29 12D+1 0.00000 0.00000 0.00000 -1.16537 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 1.73932 0.00000
|
|
31 12D+2 -1.10251 -2.75342 0.73048 0.00000 0.17197
|
|
32 12D-2 3.97532 0.08529 1.23502 0.00000 -1.82491
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.01723 0.00000
|
|
34 13F+1 0.01784 -0.03243 -0.00818 0.00000 -0.00104
|
|
35 13F-1 0.03075 -0.01014 -0.01485 0.00000 0.04479
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.01230 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.05901 0.00000
|
|
38 13F+3 0.00834 0.01771 0.01653 0.00000 0.04463
|
|
39 13F-3 -0.00681 -0.01619 -0.01442 0.00000 -0.04004
|
|
40 14F 0 0.00000 0.00000 0.00000 0.04694 0.00000
|
|
41 14F+1 0.04318 -0.20445 -0.24699 0.00000 -0.16424
|
|
42 14F-1 0.19434 0.11580 -0.19903 0.00000 -0.15830
|
|
43 14F+2 0.00000 0.00000 0.00000 0.07494 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.07372 0.00000
|
|
45 14F+3 -0.16514 0.18293 -0.23058 0.00000 -0.16557
|
|
46 14F-3 -0.02487 -0.16612 -0.07810 0.00000 -0.08892
|
|
47 15G 0 -0.02832 0.00420 -0.02605 0.00000 0.00890
|
|
48 15G+1 0.00000 0.00000 0.00000 0.02137 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.00731 0.00000
|
|
50 15G+2 0.00723 0.01584 -0.00695 0.00000 -0.02148
|
|
51 15G-2 0.02304 -0.01375 -0.01240 0.00000 -0.00084
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.01705 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.01204 0.00000
|
|
54 15G+4 0.00237 -0.00557 -0.00318 0.00000 -0.02356
|
|
55 15G-4 0.02268 0.01647 0.01187 0.00000 0.01666
|
|
56 2 O 1S -0.00054 -0.03248 0.00211 0.00000 -0.00423
|
|
57 2S -0.00849 0.04931 -0.00627 0.00000 -0.00969
|
|
58 3S -0.10801 -0.02780 -0.14658 0.00000 -0.16514
|
|
59 4S 0.48948 1.13109 0.75279 0.00000 0.52725
|
|
60 5S -1.53713 -1.99182 8.43424 0.00000 4.95791
|
|
61 6PX -0.00294 -0.01308 0.11420 0.00000 0.02472
|
|
62 6PY -0.01767 -0.00709 0.00510 0.00000 0.00757
|
|
63 6PZ 0.00000 0.00000 0.00000 0.01901 0.00000
|
|
64 7PX 0.00891 0.04340 0.13011 0.00000 0.07709
|
|
65 7PY 0.01991 0.03352 -0.03088 0.00000 -0.01686
|
|
66 7PZ 0.00000 0.00000 0.00000 -0.02706 0.00000
|
|
67 8PX 0.17509 -0.17379 2.11416 0.00000 0.41440
|
|
68 8PY -0.41022 -0.28200 -0.27574 0.00000 0.13380
|
|
69 8PZ 0.00000 0.00000 0.00000 0.30386 0.00000
|
|
70 9PX 1.40953 0.11878 2.66927 0.00000 0.77247
|
|
71 9PY -1.80324 -1.59548 -0.00067 0.00000 0.24598
|
|
72 9PZ 0.00000 0.00000 0.00000 0.83494 0.00000
|
|
73 10D 0 -0.00405 -0.00302 0.01156 0.00000 0.00084
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00984 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.01857 0.00000
|
|
76 10D+2 -0.00065 0.00104 -0.01280 0.00000 -0.00558
|
|
77 10D-2 0.00053 0.00232 0.00698 0.00000 -0.01916
|
|
78 11D 0 -0.01869 0.00977 -0.06849 0.00000 -0.00453
|
|
79 11D+1 0.00000 0.00000 0.00000 -0.03025 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 -0.05409 0.00000
|
|
81 11D+2 0.02375 -0.01590 0.10375 0.00000 0.01222
|
|
82 11D-2 -0.04107 0.01192 -0.06458 0.00000 0.04843
|
|
83 12D 0 -0.16181 0.10605 -0.23849 0.00000 -0.39211
|
|
84 12D+1 0.00000 0.00000 0.00000 0.25172 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.63742 0.00000
|
|
86 12D+2 0.21723 -0.03380 -0.05501 0.00000 -0.23289
|
|
87 12D-2 -0.34393 -0.04426 -0.27533 0.00000 -1.13745
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00305 0.00000
|
|
89 13F+1 -0.00109 -0.00316 -0.00994 0.00000 -0.00113
|
|
90 13F-1 -0.00374 -0.00128 0.00422 0.00000 0.00334
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00462 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 -0.00223 0.00000
|
|
93 13F+3 0.00039 0.00373 0.00440 0.00000 -0.00486
|
|
94 13F-3 0.00125 -0.00367 0.00123 0.00000 0.00424
|
|
95 14F 0 0.00000 0.00000 0.00000 -0.02797 0.00000
|
|
96 14F+1 -0.02649 0.03770 -0.00066 0.00000 -0.00695
|
|
97 14F-1 0.03770 0.02038 -0.01907 0.00000 -0.02322
|
|
98 14F+2 0.00000 0.00000 0.00000 -0.03922 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.01781 0.00000
|
|
100 14F+3 0.02354 -0.05357 0.03001 0.00000 0.04278
|
|
101 14F-3 -0.05436 0.04108 -0.08659 0.00000 -0.08390
|
|
102 15G 0 0.00166 -0.00468 0.00399 0.00000 0.00546
|
|
103 15G+1 0.00000 0.00000 0.00000 -0.00191 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00052 0.00000
|
|
105 15G+2 -0.00331 0.00095 0.00073 0.00000 0.00350
|
|
106 15G-2 0.00507 -0.00095 0.00436 0.00000 0.00619
|
|
107 15G+3 0.00000 0.00000 0.00000 -0.00086 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 -0.00115 0.00000
|
|
109 15G+4 -0.00234 -0.00787 0.00425 0.00000 -0.00711
|
|
110 15G-4 -0.00424 0.00196 -0.00150 0.00000 -0.00213
|
|
111 3 H 1S -0.00821 0.00139 0.00477 0.00000 -0.04158
|
|
112 2S -0.15122 0.19175 0.04054 0.00000 -1.18370
|
|
113 3S 8.17126 11.42465 0.63095 0.00000 4.31501
|
|
114 4S 0.88710 1.83821 0.81897 0.00000 -0.72221
|
|
115 5PX -0.01394 -0.02368 -0.00209 0.00000 -0.08787
|
|
116 5PY 0.02215 -0.01056 0.00436 0.00000 0.03325
|
|
117 5PZ 0.00000 0.00000 0.00000 -0.02793 0.00000
|
|
118 6PX 0.14156 0.31355 0.02743 0.00000 0.46191
|
|
119 6PY -0.14425 -0.00181 -0.04640 0.00000 -0.14819
|
|
120 6PZ 0.00000 0.00000 0.00000 0.16427 0.00000
|
|
121 7PX 3.90359 5.20380 0.81959 0.00000 1.48842
|
|
122 7PY 0.18977 -2.50601 0.72420 0.00000 -1.25996
|
|
123 7PZ 0.00000 0.00000 0.00000 -1.18010 0.00000
|
|
124 8D 0 0.00498 0.00990 -0.00019 0.00000 0.01365
|
|
125 8D+1 0.00000 0.00000 0.00000 -0.00462 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 -0.00975 0.00000
|
|
127 8D+2 -0.01725 -0.01384 -0.00936 0.00000 0.00587
|
|
128 8D-2 -0.00513 0.01654 -0.01094 0.00000 0.01062
|
|
129 9D 0 -0.16637 -0.26844 -0.03253 0.00000 -0.32273
|
|
130 9D+1 0.00000 0.00000 0.00000 -0.04011 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.10453 0.00000
|
|
132 9D+2 0.32468 0.37091 0.12006 0.00000 0.26137
|
|
133 9D-2 -0.02720 -0.32886 0.11623 0.00000 -0.28513
|
|
134 10F 0 0.00000 0.00000 0.00000 0.01737 0.00000
|
|
135 10F+1 -0.01411 -0.02584 -0.00209 0.00000 -0.04669
|
|
136 10F-1 0.00265 0.00875 -0.00382 0.00000 0.02119
|
|
137 10F+2 0.00000 0.00000 0.00000 -0.01815 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.01942 0.00000
|
|
139 10F+3 0.02839 0.01218 0.01226 0.00000 0.03597
|
|
140 10F-3 -0.00257 -0.03319 0.01094 0.00000 -0.03899
|
|
141 4 H 1S 0.03451 -0.02066 -0.00853 0.00000 -0.00201
|
|
142 2S -0.00639 0.05890 -0.08683 0.00000 -0.12049
|
|
143 3S -1.05749 -0.02821 -7.21999 0.00000 -3.59409
|
|
144 4S 0.00708 -0.67417 -1.00282 0.00000 -0.26299
|
|
145 5PX -0.01549 0.01772 -0.01779 0.00000 -0.01085
|
|
146 5PY 0.03353 -0.00505 -0.00113 0.00000 -0.01103
|
|
147 5PZ 0.00000 0.00000 0.00000 0.00215 0.00000
|
|
148 6PX 0.23285 -0.19280 0.28251 0.00000 0.17959
|
|
149 6PY -0.19320 0.07449 -0.04311 0.00000 0.05312
|
|
150 6PZ 0.00000 0.00000 0.00000 -0.02718 0.00000
|
|
151 7PX 0.16016 1.05458 3.68519 0.00000 1.57800
|
|
152 7PY 1.33471 0.24783 -1.38029 0.00000 -0.40761
|
|
153 7PZ 0.00000 0.00000 0.00000 -0.18885 0.00000
|
|
154 8D 0 0.01123 -0.00752 -0.00367 0.00000 -0.00698
|
|
155 8D+1 0.00000 0.00000 0.00000 -0.00010 0.00000
|
|
156 8D-1 0.00000 0.00000 0.00000 -0.01506 0.00000
|
|
157 8D+2 -0.00751 0.01294 -0.00093 0.00000 -0.00413
|
|
158 8D-2 0.01132 -0.00872 -0.00377 0.00000 0.00141
|
|
159 9D 0 -0.00307 0.03575 0.26975 0.00000 0.11248
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00294 0.00000
|
|
161 9D-1 0.00000 0.00000 0.00000 0.07689 0.00000
|
|
162 9D+2 -0.10792 -0.11632 -0.37685 0.00000 -0.14871
|
|
163 9D-2 -0.05846 -0.01825 0.26324 0.00000 -0.02054
|
|
164 10F 0 0.00000 0.00000 0.00000 -0.00261 0.00000
|
|
165 10F+1 -0.00522 -0.01309 -0.03358 0.00000 -0.00546
|
|
166 10F-1 -0.00498 0.00155 0.01263 0.00000 0.00214
|
|
167 10F+2 0.00000 0.00000 0.00000 -0.00186 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00663 0.00000
|
|
169 10F+3 0.02028 0.01834 0.02960 0.00000 0.01511
|
|
170 10F-3 0.00407 -0.00336 -0.04089 0.00000 0.00627
|
|
171 5 H 1S 0.00273 0.00367 -0.00216 -0.03021 0.00821
|
|
172 2S 0.02383 -0.02624 0.12430 -0.95762 0.57510
|
|
173 3S -7.25608 1.92857 3.79057 3.39890 -1.22584
|
|
174 4S -1.31133 0.66247 0.86201 -0.65501 0.61460
|
|
175 5PX -0.00035 0.02311 -0.00681 0.04587 0.00377
|
|
176 5PY -0.01542 -0.00794 0.00122 0.02245 -0.00915
|
|
177 5PZ -0.02044 0.00663 0.01417 0.05381 -0.03763
|
|
178 6PX 0.06471 -0.12480 0.02364 -0.24819 -0.04920
|
|
179 6PY 0.12539 0.01783 -0.03773 -0.08455 0.01376
|
|
180 6PZ 0.16838 -0.04791 -0.14909 -0.27347 0.15815
|
|
181 7PX 1.03629 0.50279 -2.02636 0.09343 0.79057
|
|
182 7PY 0.57853 -0.53464 -1.37370 -1.14863 0.56799
|
|
183 7PZ 3.44678 -1.42628 -0.38839 -1.15478 0.01762
|
|
184 8D 0 0.02397 -0.01281 0.01287 0.00410 0.00575
|
|
185 8D+1 0.00203 0.00111 -0.01020 -0.00660 0.00093
|
|
186 8D-1 -0.00119 -0.00314 -0.00688 -0.01217 0.00102
|
|
187 8D+2 -0.00226 -0.00132 -0.00357 0.00841 -0.01022
|
|
188 8D-2 0.00474 0.00038 -0.01045 -0.00063 0.00927
|
|
189 9D 0 -0.34289 0.16599 -0.09832 0.17143 -0.11222
|
|
190 9D+1 -0.16189 0.03532 0.16848 0.24407 -0.11890
|
|
191 9D-1 -0.11124 0.07128 0.14668 0.26851 -0.05292
|
|
192 9D+2 0.01019 -0.00182 0.03627 -0.04714 0.04674
|
|
193 9D-2 -0.08385 0.01839 0.13945 0.08195 -0.12650
|
|
194 10F 0 0.01815 -0.01167 0.02128 -0.01712 -0.00047
|
|
195 10F+1 0.01930 -0.00558 -0.00679 -0.03944 0.02273
|
|
196 10F-1 0.01041 -0.00976 -0.00961 -0.03871 0.00049
|
|
197 10F+2 0.00379 0.00782 -0.00646 0.00102 0.01039
|
|
198 10F-2 0.01300 -0.00531 -0.01354 -0.02856 0.02590
|
|
199 10F+3 -0.00172 0.00489 0.00495 0.00433 -0.00246
|
|
200 10F-3 0.00358 -0.00100 -0.00451 0.00174 0.00970
|
|
201 6 H 1S 0.00273 0.00367 -0.00216 0.03021 0.00821
|
|
202 2S 0.02383 -0.02624 0.12430 0.95762 0.57510
|
|
203 3S -7.25608 1.92857 3.79057 -3.39890 -1.22584
|
|
204 4S -1.31133 0.66247 0.86201 0.65501 0.61460
|
|
205 5PX -0.00035 0.02311 -0.00681 -0.04587 0.00377
|
|
206 5PY -0.01542 -0.00794 0.00122 -0.02245 -0.00915
|
|
207 5PZ 0.02044 -0.00663 -0.01417 0.05381 0.03763
|
|
208 6PX 0.06471 -0.12480 0.02364 0.24819 -0.04920
|
|
209 6PY 0.12539 0.01783 -0.03773 0.08455 0.01376
|
|
210 6PZ -0.16838 0.04791 0.14909 -0.27347 -0.15815
|
|
211 7PX 1.03629 0.50279 -2.02636 -0.09343 0.79057
|
|
212 7PY 0.57853 -0.53464 -1.37370 1.14863 0.56799
|
|
213 7PZ -3.44678 1.42628 0.38839 -1.15478 -0.01762
|
|
214 8D 0 0.02397 -0.01281 0.01287 -0.00410 0.00575
|
|
215 8D+1 -0.00203 -0.00111 0.01020 -0.00660 -0.00093
|
|
216 8D-1 0.00119 0.00314 0.00688 -0.01217 -0.00102
|
|
217 8D+2 -0.00226 -0.00132 -0.00357 -0.00841 -0.01022
|
|
218 8D-2 0.00474 0.00038 -0.01045 0.00063 0.00927
|
|
219 9D 0 -0.34289 0.16599 -0.09832 -0.17143 -0.11222
|
|
220 9D+1 0.16189 -0.03532 -0.16848 0.24407 0.11890
|
|
221 9D-1 0.11124 -0.07128 -0.14668 0.26851 0.05292
|
|
222 9D+2 0.01019 -0.00182 0.03627 0.04714 0.04674
|
|
223 9D-2 -0.08385 0.01839 0.13945 -0.08195 -0.12650
|
|
224 10F 0 -0.01815 0.01167 -0.02128 -0.01712 0.00047
|
|
225 10F+1 0.01930 -0.00558 -0.00679 0.03944 0.02273
|
|
226 10F-1 0.01041 -0.00976 -0.00961 0.03871 0.00049
|
|
227 10F+2 -0.00379 -0.00782 0.00646 0.00102 -0.01039
|
|
228 10F-2 -0.01300 0.00531 0.01354 -0.02856 -0.02590
|
|
229 10F+3 -0.00172 0.00489 0.00495 -0.00433 -0.00246
|
|
230 10F-3 0.00358 -0.00100 -0.00451 -0.00174 0.00970
|
|
46 47 48 49 50
|
|
V V V V V
|
|
Eigenvalues -- 1.49313 1.53585 1.56780 1.63952 1.70006
|
|
1 1 C 1S 0.00097 0.00363 0.00000 0.00992 0.00648
|
|
2 2S -0.04080 -0.00363 0.00000 -0.00043 0.02283
|
|
3 3S -2.14023 0.16376 0.00000 -0.42869 0.88418
|
|
4 4S 11.47922 -0.34326 0.00000 3.76476 -3.51969
|
|
5 5S 8.44901 -1.62265 0.00000 3.42525 -3.98179
|
|
6 6PX 0.03225 -0.02881 0.00000 -0.04422 0.07812
|
|
7 6PY -0.07306 -0.00184 0.00000 -0.06691 -0.03531
|
|
8 6PZ 0.00000 0.00000 0.01061 0.00000 0.00000
|
|
9 7PX 0.13369 -0.08299 0.00000 -0.08715 0.02824
|
|
10 7PY 0.13791 -0.12819 0.00000 -0.37773 -0.57499
|
|
11 7PZ 0.00000 0.00000 0.17095 0.00000 0.00000
|
|
12 8PX -0.78117 1.53582 0.00000 1.32159 -3.53118
|
|
13 8PY 1.27287 1.81487 0.00000 6.01782 4.70128
|
|
14 8PZ 0.00000 0.00000 -0.89008 0.00000 0.00000
|
|
15 9PX 0.31844 -0.28154 0.00000 0.08526 -1.05757
|
|
16 9PY 0.03974 1.01521 0.00000 0.97991 1.71933
|
|
17 9PZ 0.00000 0.00000 -0.30533 0.00000 0.00000
|
|
18 10D 0 0.01123 -0.01877 0.00000 -0.06009 -0.01109
|
|
19 10D+1 0.00000 0.00000 0.01777 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.01930 0.00000 0.00000
|
|
21 10D+2 0.00044 -0.03242 0.00000 -0.05313 -0.07745
|
|
22 10D-2 0.00597 0.00124 0.00000 -0.02863 0.01890
|
|
23 11D 0 0.12546 0.13937 0.00000 0.49495 -0.31605
|
|
24 11D+1 0.00000 0.00000 -0.06937 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.00804 0.00000 0.00000
|
|
26 11D+2 0.33821 0.10520 0.00000 0.34822 0.55416
|
|
27 11D-2 0.03556 0.05549 0.00000 0.17497 -0.28254
|
|
28 12D 0 -0.38579 0.18925 0.00000 1.43756 0.62881
|
|
29 12D+1 0.00000 0.00000 -1.33054 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.95931 0.00000 0.00000
|
|
31 12D+2 0.14407 0.49564 0.00000 1.07737 1.68312
|
|
32 12D-2 -0.65181 2.41407 0.00000 0.75959 -1.88464
|
|
33 13F 0 0.00000 0.00000 -0.00027 0.00000 0.00000
|
|
34 13F+1 0.06173 -0.01171 0.00000 0.02417 -0.00915
|
|
35 13F-1 0.02578 0.00724 0.00000 0.00470 -0.02974
|
|
36 13F+2 0.00000 0.00000 0.00840 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.01250 0.00000 0.00000
|
|
38 13F+3 -0.01713 0.00071 0.00000 -0.01138 -0.00391
|
|
39 13F-3 0.01510 -0.00389 0.00000 0.00418 -0.00271
|
|
40 14F 0 0.00000 0.00000 -0.00890 0.00000 0.00000
|
|
41 14F+1 0.72461 0.10019 0.00000 0.45767 -0.04706
|
|
42 14F-1 0.49817 -0.08223 0.00000 0.35028 -0.49869
|
|
43 14F+2 0.00000 0.00000 -0.09552 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 -0.27797 0.00000 0.00000
|
|
45 14F+3 -0.32820 -0.04726 0.00000 -0.10422 0.01533
|
|
46 14F-3 0.77539 -0.16473 0.00000 -0.16298 -0.09939
|
|
47 15G 0 0.03250 -0.02720 0.00000 -0.04289 -0.00658
|
|
48 15G+1 0.00000 0.00000 -0.00406 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00568 0.00000 0.00000
|
|
50 15G+2 0.00966 -0.01634 0.00000 -0.04640 -0.05654
|
|
51 15G-2 0.10315 0.01807 0.00000 0.07179 0.00707
|
|
52 15G+3 0.00000 0.00000 0.02267 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00148 0.00000 0.00000
|
|
54 15G+4 0.03888 -0.02083 0.00000 -0.03169 -0.07886
|
|
55 15G-4 -0.04144 -0.00116 0.00000 -0.02073 -0.03691
|
|
56 2 O 1S -0.01061 0.00657 0.00000 0.00627 0.00646
|
|
57 2S 0.03477 0.02003 0.00000 -0.03145 -0.03901
|
|
58 3S 0.17423 0.55978 0.00000 -0.21540 -0.29984
|
|
59 4S -0.10929 -3.11409 0.00000 0.08926 0.44524
|
|
60 5S -4.30611 -8.06227 0.00000 7.38398 6.86601
|
|
61 6PX -0.02190 0.00273 0.00000 0.01835 -0.03378
|
|
62 6PY -0.00624 0.03427 0.00000 0.05743 0.08317
|
|
63 6PZ 0.00000 0.00000 -0.00595 0.00000 0.00000
|
|
64 7PX -0.02280 0.10338 0.00000 0.01090 -0.00552
|
|
65 7PY 0.11639 -0.08573 0.00000 -0.05680 -0.05653
|
|
66 7PZ 0.00000 0.00000 -0.05899 0.00000 0.00000
|
|
67 8PX -0.31103 -3.58906 0.00000 0.77621 0.13051
|
|
68 8PY -1.03435 1.89261 0.00000 0.96242 1.33328
|
|
69 8PZ 0.00000 0.00000 0.39759 0.00000 0.00000
|
|
70 9PX -0.58047 -3.93947 0.00000 1.90433 -0.92882
|
|
71 9PY -1.16944 1.56884 0.00000 2.15213 2.66713
|
|
72 9PZ 0.00000 0.00000 0.30339 0.00000 0.00000
|
|
73 10D 0 0.01098 -0.00801 0.00000 -0.02959 0.00494
|
|
74 10D+1 0.00000 0.00000 0.03609 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 -0.01674 0.00000 0.00000
|
|
76 10D+2 -0.00644 0.01312 0.00000 -0.00607 -0.01710
|
|
77 10D-2 -0.01188 -0.01093 0.00000 0.02138 -0.01223
|
|
78 11D 0 -0.00577 0.15340 0.00000 0.03074 -0.05094
|
|
79 11D+1 0.00000 0.00000 -0.03082 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.02387 0.00000 0.00000
|
|
81 11D+2 0.02535 -0.23383 0.00000 0.05358 0.04924
|
|
82 11D-2 0.01581 0.14068 0.00000 -0.04671 -0.03344
|
|
83 12D 0 0.61925 0.82875 0.00000 -1.37428 -0.57143
|
|
84 12D+1 0.00000 0.00000 1.66940 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 -0.76648 0.00000 0.00000
|
|
86 12D+2 0.29724 -1.98051 0.00000 -0.38221 -1.72364
|
|
87 12D-2 -0.48183 1.01759 0.00000 0.51428 -0.81291
|
|
88 13F 0 0.00000 0.00000 0.00367 0.00000 0.00000
|
|
89 13F+1 0.00069 0.01030 0.00000 0.00107 -0.00679
|
|
90 13F-1 -0.00102 -0.00287 0.00000 0.00689 0.00993
|
|
91 13F+2 0.00000 0.00000 -0.01038 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00525 0.00000 0.00000
|
|
93 13F+3 -0.00222 -0.00168 0.00000 0.00231 0.00974
|
|
94 13F-3 -0.00196 0.01728 0.00000 0.00739 0.00575
|
|
95 14F 0 0.00000 0.00000 -0.11223 0.00000 0.00000
|
|
96 14F+1 0.00778 0.17431 0.00000 -0.05803 0.01132
|
|
97 14F-1 0.04234 -0.07661 0.00000 -0.08566 -0.08663
|
|
98 14F+2 0.00000 0.00000 0.17217 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 -0.10324 0.00000 0.00000
|
|
100 14F+3 -0.01525 -0.18947 0.00000 0.04377 -0.09814
|
|
101 14F-3 0.02569 0.10489 0.00000 -0.10933 -0.21141
|
|
102 15G 0 -0.00250 -0.01120 0.00000 0.00986 0.00706
|
|
103 15G+1 0.00000 0.00000 -0.02851 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.01193 0.00000 0.00000
|
|
105 15G+2 -0.00013 0.02063 0.00000 0.00193 0.01649
|
|
106 15G-2 0.00214 -0.01060 0.00000 -0.00116 0.00513
|
|
107 15G+3 0.00000 0.00000 0.01640 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 -0.01815 0.00000 0.00000
|
|
109 15G+4 -0.01391 -0.00455 0.00000 0.02142 -0.00530
|
|
110 15G-4 0.00000 0.02406 0.00000 -0.00355 -0.00327
|
|
111 3 H 1S 0.07675 -0.00236 0.00000 0.00916 0.03318
|
|
112 2S 0.01438 -0.08224 0.00000 0.13610 0.17311
|
|
113 3S -6.39970 1.91510 0.00000 -1.91120 -4.90937
|
|
114 4S -0.38407 -0.46844 0.00000 -0.34477 -0.20662
|
|
115 5PX 0.08322 -0.01080 0.00000 0.01349 0.04310
|
|
116 5PY -0.01126 0.00403 0.00000 -0.00710 -0.00542
|
|
117 5PZ 0.00000 0.00000 -0.00312 0.00000 0.00000
|
|
118 6PX -0.84078 0.04624 0.00000 -0.11822 -0.42564
|
|
119 6PY 0.17120 -0.01323 0.00000 0.07791 0.09677
|
|
120 6PZ 0.00000 0.00000 0.03439 0.00000 0.00000
|
|
121 7PX -1.78603 0.94436 0.00000 -0.57728 -1.86974
|
|
122 7PY 0.28397 0.83173 0.00000 0.18744 -0.46994
|
|
123 7PZ 0.00000 0.00000 -0.44578 0.00000 0.00000
|
|
124 8D 0 0.01638 0.00047 0.00000 0.00183 0.00566
|
|
125 8D+1 0.00000 0.00000 0.00771 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 -0.00373 0.00000 0.00000
|
|
127 8D+2 -0.00940 -0.00908 0.00000 0.00022 -0.00576
|
|
128 8D-2 0.01431 -0.00166 0.00000 0.00345 0.01047
|
|
129 9D 0 0.09611 -0.01341 0.00000 0.03366 0.11203
|
|
130 9D+1 0.00000 0.00000 -0.07210 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00286 0.00000 0.00000
|
|
132 9D+2 -0.26272 0.12178 0.00000 -0.04575 -0.26621
|
|
133 9D-2 0.08215 0.00651 0.00000 0.02971 -0.05618
|
|
134 10F 0 0.00000 0.00000 0.00813 0.00000 0.00000
|
|
135 10F+1 0.00724 0.00042 0.00000 0.00205 0.01498
|
|
136 10F-1 -0.00732 0.00094 0.00000 -0.00630 0.00557
|
|
137 10F+2 0.00000 0.00000 -0.00355 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 -0.00753 0.00000 0.00000
|
|
139 10F+3 -0.01203 0.00530 0.00000 0.00057 -0.03372
|
|
140 10F-3 0.01289 -0.00738 0.00000 0.00143 -0.00650
|
|
141 4 H 1S 0.00013 -0.12472 0.00000 0.01655 0.03130
|
|
142 2S 0.09234 -0.07671 0.00000 -0.04457 0.66938
|
|
143 3S 0.78203 13.89178 0.00000 -3.71683 -1.16860
|
|
144 4S -0.35228 0.52209 0.00000 0.12148 1.35182
|
|
145 5PX -0.00283 0.14532 0.00000 -0.01889 -0.03644
|
|
146 5PY -0.00330 -0.02478 0.00000 0.00739 0.02161
|
|
147 5PZ 0.00000 0.00000 0.01611 0.00000 0.00000
|
|
148 6PX 0.00244 -1.63666 0.00000 0.27478 0.23497
|
|
149 6PY 0.02649 0.41753 0.00000 -0.07167 -0.13483
|
|
150 6PZ 0.00000 0.00000 -0.11801 0.00000 0.00000
|
|
151 7PX -0.35093 -4.76494 0.00000 0.80779 0.40121
|
|
152 7PY 0.15212 2.60078 0.00000 -0.94668 0.71421
|
|
153 7PZ 0.00000 0.00000 -1.26668 0.00000 0.00000
|
|
154 8D 0 -0.00692 -0.02922 0.00000 0.00976 0.00307
|
|
155 8D+1 0.00000 0.00000 0.00374 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00000 0.00885 0.00000 0.00000
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|
157 8D+2 -0.00604 0.03568 0.00000 -0.00884 -0.00454
|
|
158 8D-2 0.00290 -0.02587 0.00000 -0.00270 0.01253
|
|
159 9D 0 0.01821 -0.47096 0.00000 0.07094 0.09691
|
|
160 9D+1 0.00000 0.00000 0.43945 0.00000 0.00000
|
|
161 9D-1 0.00000 0.00000 -0.20338 0.00000 0.00000
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|
162 9D+2 0.00839 0.67972 0.00000 -0.05872 -0.26525
|
|
163 9D-2 -0.13286 -0.56881 0.00000 0.22679 -0.19804
|
|
164 10F 0 0.00000 0.00000 0.05690 0.00000 0.00000
|
|
165 10F+1 0.00506 0.06374 0.00000 -0.01647 -0.02370
|
|
166 10F-1 -0.00829 -0.02503 0.00000 0.01376 -0.00453
|
|
167 10F+2 0.00000 0.00000 -0.06024 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.04254 0.00000 0.00000
|
|
169 10F+3 0.02062 -0.04071 0.00000 -0.01582 0.05961
|
|
170 10F-3 0.01742 0.07703 0.00000 -0.02166 0.00344
|
|
171 5 H 1S 0.05687 0.01486 -0.01513 0.04643 -0.01950
|
|
172 2S 0.23960 -0.07805 0.21769 0.08413 -0.27279
|
|
173 3S -5.16946 -1.00875 1.49001 -5.40194 2.62439
|
|
174 4S -0.70708 0.15320 0.15912 -0.40691 0.09379
|
|
175 5PX -0.03831 0.00502 0.00133 -0.02421 0.00583
|
|
176 5PY -0.01902 -0.00647 0.00298 -0.01381 0.00797
|
|
177 5PZ -0.06260 -0.00337 0.00378 -0.04647 0.03401
|
|
178 6PX 0.32290 0.00246 -0.04777 0.26006 -0.06012
|
|
179 6PY 0.20755 0.09429 -0.05450 0.19581 -0.05539
|
|
180 6PZ 0.56206 0.06504 -0.11220 0.47755 -0.23740
|
|
181 7PX 0.57158 -0.13356 0.17402 0.86795 -0.03062
|
|
182 7PY 0.73694 -0.67028 0.04043 0.60741 -0.37856
|
|
183 7PZ 1.32392 0.75307 -0.42726 1.26844 -0.93572
|
|
184 8D 0 -0.00364 0.00984 0.00236 -0.00432 -0.00866
|
|
185 8D+1 -0.00687 -0.00619 0.00820 -0.01253 0.00528
|
|
186 8D-1 -0.01037 -0.00912 0.00580 -0.00868 0.00086
|
|
187 8D+2 0.00291 0.00776 -0.00153 0.00485 0.00016
|
|
188 8D-2 -0.00197 -0.00372 -0.00470 -0.00555 0.00219
|
|
189 9D 0 -0.15390 -0.12727 0.03293 -0.12608 0.12429
|
|
190 9D+1 -0.16918 0.01861 -0.05253 -0.14744 0.06177
|
|
191 9D-1 -0.13814 0.05336 -0.03504 -0.07009 0.11105
|
|
192 9D+2 -0.02744 -0.04678 0.00205 -0.08439 -0.00028
|
|
193 9D-2 -0.10933 0.03455 0.02627 -0.02953 0.04497
|
|
194 10F 0 0.00384 0.01128 -0.00617 -0.00185 0.00729
|
|
195 10F+1 0.00962 0.00325 0.00308 0.01441 -0.00961
|
|
196 10F-1 0.01509 -0.00012 0.00538 0.00361 -0.01493
|
|
197 10F+2 -0.00174 0.00349 0.00234 0.01093 -0.00026
|
|
198 10F-2 0.02294 -0.00352 0.00890 0.00229 -0.01785
|
|
199 10F+3 -0.00176 -0.00315 -0.00035 0.00477 0.00493
|
|
200 10F-3 0.00092 0.00181 0.00009 0.00000 -0.00565
|
|
201 6 H 1S 0.05687 0.01486 0.01513 0.04643 -0.01950
|
|
202 2S 0.23960 -0.07805 -0.21769 0.08413 -0.27279
|
|
203 3S -5.16946 -1.00875 -1.49001 -5.40194 2.62439
|
|
204 4S -0.70708 0.15320 -0.15912 -0.40691 0.09379
|
|
205 5PX -0.03831 0.00502 -0.00133 -0.02421 0.00583
|
|
206 5PY -0.01902 -0.00647 -0.00298 -0.01381 0.00797
|
|
207 5PZ 0.06260 0.00337 0.00378 0.04647 -0.03401
|
|
208 6PX 0.32290 0.00246 0.04777 0.26006 -0.06012
|
|
209 6PY 0.20755 0.09429 0.05450 0.19581 -0.05539
|
|
210 6PZ -0.56206 -0.06504 -0.11220 -0.47755 0.23740
|
|
211 7PX 0.57158 -0.13356 -0.17402 0.86795 -0.03062
|
|
212 7PY 0.73694 -0.67028 -0.04043 0.60741 -0.37856
|
|
213 7PZ -1.32392 -0.75307 -0.42726 -1.26844 0.93572
|
|
214 8D 0 -0.00364 0.00984 -0.00236 -0.00432 -0.00866
|
|
215 8D+1 0.00687 0.00619 0.00820 0.01253 -0.00528
|
|
216 8D-1 0.01037 0.00912 0.00580 0.00868 -0.00086
|
|
217 8D+2 0.00291 0.00776 0.00153 0.00485 0.00016
|
|
218 8D-2 -0.00197 -0.00372 0.00470 -0.00555 0.00219
|
|
219 9D 0 -0.15390 -0.12727 -0.03293 -0.12608 0.12429
|
|
220 9D+1 0.16918 -0.01861 -0.05253 0.14744 -0.06177
|
|
221 9D-1 0.13814 -0.05336 -0.03504 0.07009 -0.11105
|
|
222 9D+2 -0.02744 -0.04678 -0.00205 -0.08439 -0.00028
|
|
223 9D-2 -0.10933 0.03455 -0.02627 -0.02953 0.04497
|
|
224 10F 0 -0.00384 -0.01128 -0.00617 0.00185 -0.00729
|
|
225 10F+1 0.00962 0.00325 -0.00308 0.01441 -0.00961
|
|
226 10F-1 0.01509 -0.00012 -0.00538 0.00361 -0.01493
|
|
227 10F+2 0.00174 -0.00349 0.00234 -0.01093 0.00026
|
|
228 10F-2 -0.02294 0.00352 0.00890 -0.00229 0.01785
|
|
229 10F+3 -0.00176 -0.00315 0.00035 0.00477 0.00493
|
|
230 10F-3 0.00092 0.00181 -0.00009 0.00000 -0.00565
|
|
51 52 53 54 55
|
|
V V V V V
|
|
Eigenvalues -- 1.74645 1.85787 1.93114 1.93674 2.01232
|
|
1 1 C 1S 0.00000 -0.03969 0.02225 0.00000 0.00000
|
|
2 2S 0.00000 0.08552 -0.04829 0.00000 0.00000
|
|
3 3S 0.00000 0.07612 -0.07370 0.00000 0.00000
|
|
4 4S 0.00000 0.94304 -0.15250 0.00000 0.00000
|
|
5 5S 0.00000 1.39704 -0.48542 0.00000 0.00000
|
|
6 6PX 0.00000 -0.04540 -0.14945 0.00000 0.00000
|
|
7 6PY 0.00000 -0.09964 -0.00709 0.00000 0.00000
|
|
8 6PZ 0.15298 0.00000 0.00000 -0.00464 -0.03469
|
|
9 7PX 0.00000 0.13097 -0.91797 0.00000 0.00000
|
|
10 7PY 0.00000 -0.84641 0.11238 0.00000 0.00000
|
|
11 7PZ 0.32540 0.00000 0.00000 -0.14058 -0.12482
|
|
12 8PX 0.00000 1.13731 10.47336 0.00000 0.00000
|
|
13 8PY 0.00000 2.40680 0.09189 0.00000 0.00000
|
|
14 8PZ -6.53656 0.00000 0.00000 0.09053 2.25461
|
|
15 9PX 0.00000 0.21036 2.21184 0.00000 0.00000
|
|
16 9PY 0.00000 0.42030 0.01718 0.00000 0.00000
|
|
17 9PZ -0.45546 0.00000 0.00000 -0.38408 0.28640
|
|
18 10D 0 0.00000 -0.01353 -0.07108 0.00000 0.00000
|
|
19 10D+1 0.04585 0.00000 0.00000 -0.01838 0.00701
|
|
20 10D-1 0.05368 0.00000 0.00000 0.01328 0.01625
|
|
21 10D+2 0.00000 0.00286 0.04711 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.02311 -0.05120 0.00000 0.00000
|
|
23 11D 0 0.00000 0.21152 0.62533 0.00000 0.00000
|
|
24 11D+1 -0.60320 0.00000 0.00000 0.34301 0.14841
|
|
25 11D-1 -0.62688 0.00000 0.00000 -0.70466 -0.10730
|
|
26 11D+2 0.00000 -0.26232 -0.35038 0.00000 0.00000
|
|
27 11D-2 0.00000 0.18024 0.44560 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.73031 1.67836 0.00000 0.00000
|
|
29 12D+1 -0.03439 0.00000 0.00000 -0.79451 -0.46444
|
|
30 12D-1 -3.12479 0.00000 0.00000 1.37231 0.47946
|
|
31 12D+2 0.00000 0.14388 -1.57143 0.00000 0.00000
|
|
32 12D-2 0.00000 0.97636 2.19351 0.00000 0.00000
|
|
33 13F 0 0.00128 0.00000 0.00000 -0.02243 0.02152
|
|
34 13F+1 0.00000 -0.01217 0.02818 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00195 0.03116 0.00000 0.00000
|
|
36 13F+2 0.00193 0.00000 0.00000 -0.01118 -0.01877
|
|
37 13F-2 -0.03905 0.00000 0.00000 -0.02022 0.02587
|
|
38 13F+3 0.00000 0.00396 0.00489 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.03269 0.00548 0.00000 0.00000
|
|
40 14F 0 -0.17746 0.00000 0.00000 0.56550 -1.22959
|
|
41 14F+1 0.00000 0.09714 -0.16979 0.00000 0.00000
|
|
42 14F-1 0.00000 0.18012 0.24633 0.00000 0.00000
|
|
43 14F+2 -0.07616 0.00000 0.00000 0.10690 1.43103
|
|
44 14F-2 -0.29610 0.00000 0.00000 -0.02407 -0.40260
|
|
45 14F+3 0.00000 0.20882 0.39248 0.00000 0.00000
|
|
46 14F-3 0.00000 0.38445 -0.51350 0.00000 0.00000
|
|
47 15G 0 0.00000 -0.04085 -0.07600 0.00000 0.00000
|
|
48 15G+1 -0.06768 0.00000 0.00000 0.04503 0.08042
|
|
49 15G-1 -0.03426 0.00000 0.00000 0.01678 -0.12847
|
|
50 15G+2 0.00000 -0.02832 0.09026 0.00000 0.00000
|
|
51 15G-2 0.00000 0.05235 0.01835 0.00000 0.00000
|
|
52 15G+3 0.02504 0.00000 0.00000 0.00094 -0.02450
|
|
53 15G-3 -0.01039 0.00000 0.00000 -0.04190 0.13936
|
|
54 15G+4 0.00000 -0.04276 -0.05731 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.05041 0.09093 0.00000 0.00000
|
|
56 2 O 1S 0.00000 0.00463 0.00758 0.00000 0.00000
|
|
57 2S 0.00000 -0.00829 -0.01756 0.00000 0.00000
|
|
58 3S 0.00000 -0.00444 -0.16662 0.00000 0.00000
|
|
59 4S 0.00000 -0.10280 1.14089 0.00000 0.00000
|
|
60 5S 0.00000 -0.26723 -1.18778 0.00000 0.00000
|
|
61 6PX 0.00000 -0.00707 -0.08636 0.00000 0.00000
|
|
62 6PY 0.00000 0.00780 0.00891 0.00000 0.00000
|
|
63 6PZ -0.01923 0.00000 0.00000 0.00442 -0.00744
|
|
64 7PX 0.00000 -0.02133 -0.08257 0.00000 0.00000
|
|
65 7PY 0.00000 -0.07607 0.00890 0.00000 0.00000
|
|
66 7PZ -0.04075 0.00000 0.00000 -0.06618 -0.02784
|
|
67 8PX 0.00000 -0.07863 0.24188 0.00000 0.00000
|
|
68 8PY 0.00000 0.58961 -0.19738 0.00000 0.00000
|
|
69 8PZ -0.12595 0.00000 0.00000 0.37015 0.03200
|
|
70 9PX 0.00000 0.47735 -0.78980 0.00000 0.00000
|
|
71 9PY 0.00000 0.02843 -0.20504 0.00000 0.00000
|
|
72 9PZ -1.23849 0.00000 0.00000 0.53060 0.09428
|
|
73 10D 0 0.00000 0.01807 0.02289 0.00000 0.00000
|
|
74 10D+1 -0.01813 0.00000 0.00000 0.00004 -0.00003
|
|
75 10D-1 -0.04179 0.00000 0.00000 0.00114 -0.00463
|
|
76 10D+2 0.00000 0.01438 -0.01549 0.00000 0.00000
|
|
77 10D-2 0.00000 0.01381 0.00757 0.00000 0.00000
|
|
78 11D 0 0.00000 -0.04610 -0.11230 0.00000 0.00000
|
|
79 11D+1 0.03311 0.00000 0.00000 -0.00488 0.02096
|
|
80 11D-1 0.08343 0.00000 0.00000 0.00278 0.01567
|
|
81 11D+2 0.00000 -0.03222 0.09980 0.00000 0.00000
|
|
82 11D-2 0.00000 -0.03063 -0.05374 0.00000 0.00000
|
|
83 12D 0 0.00000 0.49037 0.58767 0.00000 0.00000
|
|
84 12D+1 -0.59270 0.00000 0.00000 0.16884 -0.10124
|
|
85 12D-1 -1.15705 0.00000 0.00000 0.40804 -0.00172
|
|
86 12D+2 0.00000 0.37441 -0.69619 0.00000 0.00000
|
|
87 12D-2 0.00000 1.17939 -0.17323 0.00000 0.00000
|
|
88 13F 0 -0.00286 0.00000 0.00000 0.00778 0.00260
|
|
89 13F+1 0.00000 0.00167 -0.01346 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00391 0.00162 0.00000 0.00000
|
|
91 13F+2 -0.00096 0.00000 0.00000 0.00542 0.00384
|
|
92 13F-2 0.00146 0.00000 0.00000 -0.00576 0.00181
|
|
93 13F+3 0.00000 0.00786 0.00875 0.00000 0.00000
|
|
94 13F-3 0.00000 -0.01235 -0.00449 0.00000 0.00000
|
|
95 14F 0 0.03198 0.00000 0.00000 -0.08862 -0.03062
|
|
96 14F+1 0.00000 -0.00979 0.03750 0.00000 0.00000
|
|
97 14F-1 0.00000 -0.07911 0.01329 0.00000 0.00000
|
|
98 14F+2 -0.00800 0.00000 0.00000 -0.05748 -0.03441
|
|
99 14F-2 -0.00476 0.00000 0.00000 0.02842 -0.00048
|
|
100 14F+3 0.00000 0.00969 -0.07008 0.00000 0.00000
|
|
101 14F-3 0.00000 0.10441 -0.06354 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00051 -0.00899 0.00000 0.00000
|
|
103 15G+1 0.00474 0.00000 0.00000 -0.00674 0.00466
|
|
104 15G-1 0.00549 0.00000 0.00000 -0.00354 -0.00084
|
|
105 15G+2 0.00000 -0.00392 0.00968 0.00000 0.00000
|
|
106 15G-2 0.00000 -0.01200 0.00158 0.00000 0.00000
|
|
107 15G+3 -0.00267 0.00000 0.00000 0.00633 -0.00356
|
|
108 15G-3 0.00461 0.00000 0.00000 -0.00098 -0.00267
|
|
109 15G+4 0.00000 0.01599 -0.01104 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00928 -0.00024 0.00000 0.00000
|
|
111 3 H 1S 0.00000 -0.00909 -0.07108 0.00000 0.00000
|
|
112 2S 0.00000 -0.56603 0.71033 0.00000 0.00000
|
|
113 3S 0.00000 1.16324 10.81636 0.00000 0.00000
|
|
114 4S 0.00000 -0.14428 0.91349 0.00000 0.00000
|
|
115 5PX 0.00000 -0.03581 -0.05877 0.00000 0.00000
|
|
116 5PY 0.00000 0.01064 0.00639 0.00000 0.00000
|
|
117 5PZ -0.00513 0.00000 0.00000 0.03493 0.04494
|
|
118 6PX 0.00000 0.13149 1.00436 0.00000 0.00000
|
|
119 6PY 0.00000 -0.07016 -0.24912 0.00000 0.00000
|
|
120 6PZ 0.00031 0.00000 0.00000 -0.22638 -0.33709
|
|
121 7PX 0.00000 0.49228 3.45348 0.00000 0.00000
|
|
122 7PY 0.00000 -0.61088 -1.01456 0.00000 0.00000
|
|
123 7PZ 0.97875 0.00000 0.00000 -0.20402 -1.69321
|
|
124 8D 0 0.00000 -0.01249 -0.02118 0.00000 0.00000
|
|
125 8D+1 -0.01534 0.00000 0.00000 0.02074 0.01176
|
|
126 8D-1 0.00303 0.00000 0.00000 -0.00702 0.00360
|
|
127 8D+2 0.00000 -0.01621 0.02213 0.00000 0.00000
|
|
128 8D-2 0.00000 -0.00015 -0.03030 0.00000 0.00000
|
|
129 9D 0 0.00000 0.01274 -0.13653 0.00000 0.00000
|
|
130 9D+1 0.16894 0.00000 0.00000 -0.08576 -0.77220
|
|
131 9D-1 -0.04253 0.00000 0.00000 0.03657 0.19059
|
|
132 9D+2 0.00000 0.13762 0.25679 0.00000 0.00000
|
|
133 9D-2 0.00000 -0.22869 -0.08692 0.00000 0.00000
|
|
134 10F 0 -0.00480 0.00000 0.00000 -0.01392 0.06804
|
|
135 10F+1 0.00000 -0.01857 0.00325 0.00000 0.00000
|
|
136 10F-1 0.00000 0.01393 -0.00459 0.00000 0.00000
|
|
137 10F+2 0.00924 0.00000 0.00000 0.01395 -0.07118
|
|
138 10F-2 -0.00387 0.00000 0.00000 -0.00889 0.05236
|
|
139 10F+3 0.00000 -0.01016 -0.00227 0.00000 0.00000
|
|
140 10F-3 0.00000 -0.04619 -0.00937 0.00000 0.00000
|
|
141 4 H 1S 0.00000 0.00332 0.01379 0.00000 0.00000
|
|
142 2S 0.00000 0.57903 0.86258 0.00000 0.00000
|
|
143 3S 0.00000 0.12028 -0.36722 0.00000 0.00000
|
|
144 4S 0.00000 0.04955 0.17865 0.00000 0.00000
|
|
145 5PX 0.00000 -0.00795 -0.06639 0.00000 0.00000
|
|
146 5PY 0.00000 0.04039 -0.02261 0.00000 0.00000
|
|
147 5PZ -0.00632 0.00000 0.00000 0.02287 -0.03033
|
|
148 6PX 0.00000 -0.08809 0.36645 0.00000 0.00000
|
|
149 6PY 0.00000 -0.19562 0.15929 0.00000 0.00000
|
|
150 6PZ 0.03145 0.00000 0.00000 -0.14039 0.20131
|
|
151 7PX 0.00000 -0.48643 0.28717 0.00000 0.00000
|
|
152 7PY 0.00000 -0.33105 0.13073 0.00000 0.00000
|
|
153 7PZ 0.28380 0.00000 0.00000 0.06993 -0.06530
|
|
154 8D 0 0.00000 -0.03705 0.03378 0.00000 0.00000
|
|
155 8D+1 0.00456 0.00000 0.00000 0.01359 -0.00582
|
|
156 8D-1 0.00086 0.00000 0.00000 0.04792 -0.02551
|
|
157 8D+2 0.00000 -0.02058 0.01579 0.00000 0.00000
|
|
158 8D-2 0.00000 0.01281 -0.00655 0.00000 0.00000
|
|
159 9D 0 0.00000 0.26618 -0.10043 0.00000 0.00000
|
|
160 9D+1 -0.08175 0.00000 0.00000 -0.03781 0.00966
|
|
161 9D-1 0.02292 0.00000 0.00000 -0.39502 0.22893
|
|
162 9D+2 0.00000 0.38845 -0.52475 0.00000 0.00000
|
|
163 9D-2 0.00000 0.11125 0.05608 0.00000 0.00000
|
|
164 10F 0 -0.00911 0.00000 0.00000 0.00528 -0.00628
|
|
165 10F+1 0.00000 -0.00453 -0.03736 0.00000 0.00000
|
|
166 10F-1 0.00000 0.01062 -0.00162 0.00000 0.00000
|
|
167 10F+2 -0.00401 0.00000 0.00000 -0.00379 -0.00879
|
|
168 10F-2 -0.01293 0.00000 0.00000 0.00884 -0.00509
|
|
169 10F+3 0.00000 -0.03822 0.05669 0.00000 0.00000
|
|
170 10F-3 0.00000 -0.02679 -0.03646 0.00000 0.00000
|
|
171 5 H 1S -0.05134 0.01003 0.03076 0.00171 -0.00312
|
|
172 2S -0.21428 -0.21952 0.05599 -0.24536 0.20106
|
|
173 3S 6.69436 -1.44167 -5.12092 0.40238 -1.55116
|
|
174 4S -0.12666 -0.28972 -0.30181 0.20565 -0.13227
|
|
175 5PX 0.03132 0.00369 -0.02307 -0.03433 0.00020
|
|
176 5PY 0.03505 0.00329 -0.02231 0.03898 -0.00124
|
|
177 5PZ 0.04757 -0.00678 -0.03898 0.00423 -0.00811
|
|
178 6PX -0.28993 0.04050 0.25019 0.26669 -0.05495
|
|
179 6PY -0.35022 0.04604 0.20158 -0.23947 -0.01167
|
|
180 6PZ -0.49314 0.15868 0.37633 0.01423 0.03362
|
|
181 7PX -1.72179 -0.06066 0.14547 0.20212 -0.26892
|
|
182 7PY -0.24037 -0.47928 0.60785 -0.17396 0.44993
|
|
183 7PZ -1.91535 0.96673 1.78915 -0.45218 0.90363
|
|
184 8D 0 0.00686 -0.00028 -0.00747 -0.00217 0.00014
|
|
185 8D+1 0.00642 0.00107 -0.00962 0.00788 0.00771
|
|
186 8D-1 0.01383 -0.01078 -0.00378 -0.00991 -0.01053
|
|
187 8D+2 -0.01246 -0.01805 -0.00128 0.00985 -0.00381
|
|
188 8D-2 0.00822 -0.00708 -0.01054 -0.00804 0.01251
|
|
189 9D 0 0.11920 -0.13358 -0.12758 0.17282 -0.25426
|
|
190 9D+1 0.25309 -0.09078 -0.06697 -0.05826 0.15963
|
|
191 9D-1 0.13498 0.07804 -0.19591 0.05077 -0.14390
|
|
192 9D+2 0.12423 0.08038 0.04455 -0.07396 0.25314
|
|
193 9D-2 0.10064 0.05944 0.01218 -0.02782 0.02034
|
|
194 10F 0 -0.00070 0.01725 0.00744 -0.02377 0.02901
|
|
195 10F+1 -0.02029 0.00781 0.00254 -0.02649 -0.01084
|
|
196 10F-1 -0.01466 -0.00568 0.02318 -0.00350 0.04767
|
|
197 10F+2 -0.01095 0.01849 -0.01679 -0.01583 -0.04751
|
|
198 10F-2 -0.01714 -0.00939 0.00024 0.01129 -0.01422
|
|
199 10F+3 -0.00151 0.01107 0.00066 -0.01017 0.00039
|
|
200 10F-3 -0.01369 0.00332 -0.00513 0.00593 -0.02946
|
|
201 6 H 1S 0.05134 0.01003 0.03076 -0.00171 0.00312
|
|
202 2S 0.21428 -0.21952 0.05599 0.24536 -0.20106
|
|
203 3S -6.69436 -1.44167 -5.12092 -0.40238 1.55116
|
|
204 4S 0.12666 -0.28972 -0.30181 -0.20565 0.13227
|
|
205 5PX -0.03132 0.00369 -0.02307 0.03433 -0.00020
|
|
206 5PY -0.03505 0.00329 -0.02231 -0.03898 0.00124
|
|
207 5PZ 0.04757 0.00678 0.03898 0.00423 -0.00811
|
|
208 6PX 0.28993 0.04050 0.25019 -0.26669 0.05495
|
|
209 6PY 0.35022 0.04604 0.20158 0.23947 0.01167
|
|
210 6PZ -0.49314 -0.15868 -0.37633 0.01423 0.03362
|
|
211 7PX 1.72179 -0.06066 0.14547 -0.20212 0.26892
|
|
212 7PY 0.24037 -0.47928 0.60785 0.17396 -0.44993
|
|
213 7PZ -1.91535 -0.96673 -1.78915 -0.45218 0.90363
|
|
214 8D 0 -0.00686 -0.00028 -0.00747 0.00217 -0.00014
|
|
215 8D+1 0.00642 -0.00107 0.00962 0.00788 0.00771
|
|
216 8D-1 0.01383 0.01078 0.00378 -0.00991 -0.01053
|
|
217 8D+2 0.01246 -0.01805 -0.00128 -0.00985 0.00381
|
|
218 8D-2 -0.00822 -0.00708 -0.01054 0.00804 -0.01251
|
|
219 9D 0 -0.11920 -0.13358 -0.12758 -0.17282 0.25426
|
|
220 9D+1 0.25309 0.09078 0.06697 -0.05826 0.15963
|
|
221 9D-1 0.13498 -0.07804 0.19591 0.05077 -0.14390
|
|
222 9D+2 -0.12423 0.08038 0.04455 0.07396 -0.25314
|
|
223 9D-2 -0.10064 0.05944 0.01218 0.02782 -0.02034
|
|
224 10F 0 -0.00070 -0.01725 -0.00744 -0.02377 0.02901
|
|
225 10F+1 0.02029 0.00781 0.00254 0.02649 0.01084
|
|
226 10F-1 0.01466 -0.00568 0.02318 0.00350 -0.04767
|
|
227 10F+2 -0.01095 -0.01849 0.01679 -0.01583 -0.04751
|
|
228 10F-2 -0.01714 0.00939 -0.00024 0.01129 -0.01422
|
|
229 10F+3 0.00151 0.01107 0.00066 0.01017 -0.00039
|
|
230 10F-3 0.01369 0.00332 -0.00513 -0.00593 0.02946
|
|
56 57 58 59 60
|
|
V V V V V
|
|
Eigenvalues -- 2.03997 2.04809 2.07501 2.11295 2.17507
|
|
1 1 C 1S 0.00000 -0.01902 -0.01957 0.00000 -0.02291
|
|
2 2S 0.00000 0.03547 0.04312 0.00000 0.06822
|
|
3 3S 0.00000 0.09896 0.32136 0.00000 0.69500
|
|
4 4S 0.00000 -0.34075 -1.89534 0.00000 -3.82091
|
|
5 5S 0.00000 -0.35336 -0.38993 0.00000 0.43495
|
|
6 6PX 0.00000 -0.04452 -0.05780 0.00000 -0.10421
|
|
7 6PY 0.00000 -0.00613 0.03685 0.00000 0.05320
|
|
8 6PZ -0.12527 0.00000 0.00000 -0.05936 0.00000
|
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25 11D-1 0.38744 0.00000 0.00000 0.12349 0.00000
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26 11D+2 0.00000 -0.00245 -0.09106 0.00000 -0.14747
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27 11D-2 0.00000 0.56990 -0.36598 0.00000 0.74194
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29 12D+1 3.78364 0.00000 0.00000 -0.58690 0.00000
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30 12D-1 1.14703 0.00000 0.00000 -0.32594 0.00000
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31 12D+2 0.00000 -1.71094 -1.22654 0.00000 0.35507
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32 12D-2 0.00000 -0.96156 0.70349 0.00000 -0.57345
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43 14F+2 0.39190 0.00000 0.00000 0.01459 0.00000
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45 14F+3 0.00000 -0.17696 1.06364 0.00000 -0.08836
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48 15G+1 0.12980 0.00000 0.00000 0.10554 0.00000
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49 15G-1 0.10056 0.00000 0.00000 0.05459 0.00000
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50 15G+2 0.00000 -0.01802 0.14002 0.00000 0.07803
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51 15G-2 0.00000 0.04521 0.02906 0.00000 -0.01279
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52 15G+3 -0.01102 0.00000 0.00000 0.04153 0.00000
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53 15G-3 0.06688 0.00000 0.00000 -0.07894 0.00000
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54 15G+4 0.00000 -0.01770 -0.06048 0.00000 0.00846
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55 15G-4 0.00000 0.05424 -0.00890 0.00000 -0.01408
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56 2 O 1S 0.00000 -0.01086 -0.01187 0.00000 0.00609
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57 2S 0.00000 0.02207 0.02612 0.00000 -0.00443
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58 3S 0.00000 0.08319 0.14811 0.00000 0.07461
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59 4S 0.00000 -0.23440 -0.90347 0.00000 -0.33417
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60 5S 0.00000 -1.24329 0.48832 0.00000 -0.29205
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61 6PX 0.00000 0.00542 0.05125 0.00000 -0.00847
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62 6PY 0.00000 -0.00172 0.01690 0.00000 0.02203
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63 6PZ -0.01726 0.00000 0.00000 -0.00843 0.00000
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64 7PX 0.00000 0.02175 -0.03874 0.00000 0.04110
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65 7PY 0.00000 0.02895 0.09860 0.00000 0.04912
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66 7PZ -0.07000 0.00000 0.00000 -0.02525 0.00000
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67 8PX 0.00000 -0.41644 0.26737 0.00000 -0.25540
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68 8PY 0.00000 -0.24800 -0.44110 0.00000 -0.07687
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69 8PZ 0.13317 0.00000 0.00000 0.00749 0.00000
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70 9PX 0.00000 -1.82963 0.49459 0.00000 0.19766
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71 9PY 0.00000 0.03555 -0.52810 0.00000 0.43121
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72 9PZ -0.93048 0.00000 0.00000 -0.43217 0.00000
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73 10D 0 0.00000 -0.00618 -0.02182 0.00000 -0.01085
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74 10D+1 -0.00710 0.00000 0.00000 -0.01107 0.00000
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75 10D-1 -0.02768 0.00000 0.00000 -0.00582 0.00000
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78 11D 0 0.00000 0.03881 0.10457 0.00000 0.05448
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79 11D+1 0.00963 0.00000 0.00000 0.05804 0.00000
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80 11D-1 0.07203 0.00000 0.00000 0.01239 0.00000
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81 11D+2 0.00000 -0.05452 -0.02953 0.00000 0.04999
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82 11D-2 0.00000 0.03528 0.03806 0.00000 -0.02593
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83 12D 0 0.00000 -0.13941 -0.69837 0.00000 -0.13375
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84 12D+1 -0.17731 0.00000 0.00000 -0.47383 0.00000
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85 12D-1 -0.81833 0.00000 0.00000 -0.09100 0.00000
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86 12D+2 0.00000 0.15033 0.38007 0.00000 -0.04858
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87 12D-2 0.00000 -0.76463 -0.31134 0.00000 0.77120
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88 13F 0 -0.00216 0.00000 0.00000 0.00062 0.00000
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89 13F+1 0.00000 0.00013 0.00930 0.00000 -0.00517
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90 13F-1 0.00000 -0.00272 0.00198 0.00000 0.00442
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91 13F+2 -0.00129 0.00000 0.00000 0.00265 0.00000
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92 13F-2 0.00133 0.00000 0.00000 0.00672 0.00000
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93 13F+3 0.00000 -0.01126 0.00203 0.00000 -0.00256
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94 13F-3 0.00000 0.01072 0.00482 0.00000 -0.00791
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95 14F 0 0.00267 0.00000 0.00000 0.00139 0.00000
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96 14F+1 0.00000 0.03721 -0.05138 0.00000 0.05035
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97 14F-1 0.00000 0.01684 0.01428 0.00000 -0.00864
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98 14F+2 -0.00332 0.00000 0.00000 -0.02791 0.00000
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99 14F-2 -0.01850 0.00000 0.00000 -0.01949 0.00000
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100 14F+3 0.00000 0.03829 -0.08717 0.00000 0.08665
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101 14F-3 0.00000 -0.07321 -0.01729 0.00000 0.11312
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102 15G 0 0.00000 0.00153 0.01024 0.00000 0.00297
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103 15G+1 -0.00311 0.00000 0.00000 0.00826 0.00000
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104 15G-1 0.00642 0.00000 0.00000 -0.00278 0.00000
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105 15G+2 0.00000 -0.00330 -0.00694 0.00000 0.00277
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106 15G-2 0.00000 0.00875 0.00512 0.00000 -0.00745
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107 15G+3 -0.00243 0.00000 0.00000 -0.00167 0.00000
|
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108 15G-3 0.00178 0.00000 0.00000 -0.00482 0.00000
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109 15G+4 0.00000 -0.00598 -0.00362 0.00000 0.00322
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110 15G-4 0.00000 0.00104 -0.01422 0.00000 0.01275
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|
111 3 H 1S 0.00000 -0.03242 -0.02348 0.00000 0.01023
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112 2S 0.00000 0.27248 0.04888 0.00000 -0.94011
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|
113 3S 0.00000 4.21060 5.70807 0.00000 4.42650
|
|
114 4S 0.00000 0.43486 0.45032 0.00000 0.89318
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115 5PX 0.00000 -0.02898 -0.04299 0.00000 -0.02465
|
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116 5PY 0.00000 0.04808 0.01304 0.00000 0.05252
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|
117 5PZ -0.03084 0.00000 0.00000 0.03998 0.00000
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118 6PX 0.00000 0.42642 0.46046 0.00000 -0.13021
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119 6PY 0.00000 -0.37381 -0.11333 0.00000 -0.32597
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120 6PZ 0.23284 0.00000 0.00000 -0.26154 0.00000
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121 7PX 0.00000 0.56939 1.22285 0.00000 2.72924
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122 7PY 0.00000 -0.72013 -1.49442 0.00000 -0.82789
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123 7PZ -0.03480 0.00000 0.00000 -0.41127 0.00000
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124 8D 0 0.00000 -0.02040 0.00342 0.00000 0.01252
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125 8D+1 -0.01270 0.00000 0.00000 -0.00045 0.00000
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|
126 8D-1 0.00513 0.00000 0.00000 -0.02080 0.00000
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127 8D+2 0.00000 0.02156 0.02729 0.00000 -0.01380
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128 8D-2 0.00000 0.01659 -0.00089 0.00000 0.02004
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|
129 9D 0 0.00000 0.05638 -0.12820 0.00000 -0.28510
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130 9D+1 0.05506 0.00000 0.00000 -0.08844 0.00000
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131 9D-1 0.01113 0.00000 0.00000 0.13744 0.00000
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132 9D+2 0.00000 0.01356 -0.30529 0.00000 0.30872
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133 9D-2 0.00000 -0.15106 -0.48715 0.00000 -0.43276
|
|
134 10F 0 0.01727 0.00000 0.00000 -0.00020 0.00000
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135 10F+1 0.00000 -0.00140 0.01645 0.00000 -0.04041
|
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136 10F-1 0.00000 -0.00828 0.02048 0.00000 0.01880
|
|
137 10F+2 -0.00767 0.00000 0.00000 -0.02068 0.00000
|
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138 10F-2 0.02750 0.00000 0.00000 -0.01797 0.00000
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139 10F+3 0.00000 0.00629 -0.06650 0.00000 0.03978
|
|
140 10F-3 0.00000 0.02231 -0.04742 0.00000 -0.03821
|
|
141 4 H 1S 0.00000 -0.01063 0.01171 0.00000 -0.00406
|
|
142 2S 0.00000 -0.69612 -0.72212 0.00000 0.75054
|
|
143 3S 0.00000 2.20329 -0.15414 0.00000 -1.05793
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|
144 4S 0.00000 -0.17445 -0.25004 0.00000 -0.10587
|
|
145 5PX 0.00000 0.03246 0.04067 0.00000 -0.01543
|
|
146 5PY 0.00000 -0.01405 0.02898 0.00000 0.02447
|
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147 5PZ 0.00454 0.00000 0.00000 -0.02691 0.00000
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148 6PX 0.00000 -0.14827 -0.10110 0.00000 -0.04461
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149 6PY 0.00000 0.05862 -0.28075 0.00000 -0.07965
|
|
150 6PZ -0.03913 0.00000 0.00000 0.17615 0.00000
|
|
151 7PX 0.00000 -0.31871 0.09721 0.00000 -0.16618
|
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152 7PY 0.00000 0.30233 0.62188 0.00000 -0.92076
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153 7PZ -0.13812 0.00000 0.00000 0.23019 0.00000
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154 8D 0 0.00000 -0.03038 -0.01681 0.00000 -0.02183
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155 8D+1 0.00386 0.00000 0.00000 -0.02122 0.00000
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156 8D-1 -0.00259 0.00000 0.00000 -0.04670 0.00000
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157 8D+2 0.00000 0.00507 -0.02139 0.00000 -0.00825
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158 8D-2 0.00000 0.01926 0.01548 0.00000 0.00436
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159 9D 0 0.00000 0.13064 0.09263 0.00000 0.14966
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160 9D+1 0.00542 0.00000 0.00000 0.10982 0.00000
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|
161 9D-1 0.01196 0.00000 0.00000 0.40274 0.00000
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|
162 9D+2 0.00000 -0.04674 0.25387 0.00000 0.23667
|
|
163 9D-2 0.00000 -0.31575 -0.25173 0.00000 0.10390
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|
164 10F 0 0.00305 0.00000 0.00000 -0.00620 0.00000
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|
165 10F+1 0.00000 0.01922 0.02238 0.00000 -0.00684
|
|
166 10F-1 0.00000 -0.00793 -0.01536 0.00000 0.02552
|
|
167 10F+2 -0.00790 0.00000 0.00000 -0.00622 0.00000
|
|
168 10F-2 0.00069 0.00000 0.00000 -0.01313 0.00000
|
|
169 10F+3 0.00000 0.00758 -0.00257 0.00000 -0.02725
|
|
170 10F-3 0.00000 0.02535 0.05065 0.00000 -0.01068
|
|
171 5 H 1S 0.05461 0.01733 0.00870 -0.01395 -0.01190
|
|
172 2S -0.63708 -0.48934 -0.39478 0.54651 0.30405
|
|
173 3S -8.67303 -1.40025 -1.26766 -2.39690 -0.38523
|
|
174 4S -0.98633 -0.26204 -0.16220 -0.50175 -0.38984
|
|
175 5PX -0.01459 -0.04013 0.00311 -0.00136 0.01259
|
|
176 5PY -0.01891 -0.01190 0.01711 -0.01442 -0.00288
|
|
177 5PZ -0.05592 0.02576 0.00079 0.00384 0.01605
|
|
178 6PX 0.31697 0.37312 0.05398 -0.07419 -0.11822
|
|
179 6PY 0.29557 0.16619 -0.05414 0.02688 -0.00484
|
|
180 6PZ 0.79811 0.00088 0.13848 -0.17196 -0.20951
|
|
181 7PX 0.93695 0.70363 -0.27475 1.48394 -0.71507
|
|
182 7PY 1.88668 0.14319 0.79160 1.26207 0.78772
|
|
183 7PZ 1.67905 -0.23098 0.03730 0.52827 0.72361
|
|
184 8D 0 -0.01760 -0.02444 -0.00305 -0.00423 0.01083
|
|
185 8D+1 -0.02705 0.00142 -0.00587 0.01677 -0.00025
|
|
186 8D-1 -0.01127 -0.00977 -0.00584 -0.00256 0.01525
|
|
187 8D+2 -0.01118 0.00457 0.00199 -0.00819 0.01205
|
|
188 8D-2 -0.01110 0.01236 -0.00364 0.02030 -0.00182
|
|
189 9D 0 0.01794 0.18223 0.01850 0.39918 -0.19068
|
|
190 9D+1 -0.04409 -0.13558 0.19165 -0.30165 0.16002
|
|
191 9D-1 -0.24358 0.10173 -0.14514 -0.18275 -0.24611
|
|
192 9D+2 0.11092 -0.12788 0.14021 0.06020 0.07584
|
|
193 9D-2 -0.13945 -0.10090 0.01234 -0.42016 0.00814
|
|
194 10F 0 -0.02497 0.00366 -0.00587 -0.06961 0.02819
|
|
195 10F+1 -0.02323 0.00046 -0.03505 0.00097 -0.00075
|
|
196 10F-1 -0.00869 -0.00782 0.02120 0.00349 0.01997
|
|
197 10F+2 -0.01347 0.01532 -0.03908 0.00550 -0.03382
|
|
198 10F-2 0.01409 -0.01997 -0.00464 0.05547 0.01365
|
|
199 10F+3 -0.01487 0.01172 -0.01340 -0.01289 -0.02237
|
|
200 10F-3 0.00710 -0.00344 -0.01427 0.01329 -0.00662
|
|
201 6 H 1S -0.05461 0.01733 0.00870 0.01395 -0.01190
|
|
202 2S 0.63708 -0.48934 -0.39478 -0.54651 0.30405
|
|
203 3S 8.67303 -1.40025 -1.26766 2.39690 -0.38523
|
|
204 4S 0.98633 -0.26204 -0.16220 0.50175 -0.38984
|
|
205 5PX 0.01459 -0.04013 0.00311 0.00136 0.01259
|
|
206 5PY 0.01891 -0.01190 0.01711 0.01442 -0.00288
|
|
207 5PZ -0.05592 -0.02576 -0.00079 0.00384 -0.01605
|
|
208 6PX -0.31697 0.37312 0.05398 0.07419 -0.11822
|
|
209 6PY -0.29557 0.16619 -0.05414 -0.02688 -0.00484
|
|
210 6PZ 0.79811 -0.00088 -0.13848 -0.17196 0.20951
|
|
211 7PX -0.93695 0.70363 -0.27475 -1.48394 -0.71507
|
|
212 7PY -1.88668 0.14319 0.79160 -1.26207 0.78772
|
|
213 7PZ 1.67905 0.23098 -0.03730 0.52827 -0.72361
|
|
214 8D 0 0.01760 -0.02444 -0.00305 0.00423 0.01083
|
|
215 8D+1 -0.02705 -0.00142 0.00587 0.01677 0.00025
|
|
216 8D-1 -0.01127 0.00977 0.00584 -0.00256 -0.01525
|
|
217 8D+2 0.01118 0.00457 0.00199 0.00819 0.01205
|
|
218 8D-2 0.01110 0.01236 -0.00364 -0.02030 -0.00182
|
|
219 9D 0 -0.01794 0.18223 0.01850 -0.39918 -0.19068
|
|
220 9D+1 -0.04409 0.13558 -0.19165 -0.30165 -0.16002
|
|
221 9D-1 -0.24358 -0.10173 0.14514 -0.18275 0.24611
|
|
222 9D+2 -0.11092 -0.12788 0.14021 -0.06020 0.07584
|
|
223 9D-2 0.13945 -0.10090 0.01234 0.42016 0.00814
|
|
224 10F 0 -0.02497 -0.00366 0.00587 -0.06961 -0.02819
|
|
225 10F+1 0.02323 0.00046 -0.03505 -0.00097 -0.00075
|
|
226 10F-1 0.00869 -0.00782 0.02120 -0.00349 0.01997
|
|
227 10F+2 -0.01347 -0.01532 0.03908 0.00550 0.03382
|
|
228 10F-2 0.01409 0.01997 0.00464 0.05547 -0.01365
|
|
229 10F+3 0.01487 0.01172 -0.01340 0.01289 -0.02237
|
|
230 10F-3 -0.00710 -0.00344 -0.01427 -0.01329 -0.00662
|
|
61 62 63 64 65
|
|
V V V V V
|
|
Eigenvalues -- 2.19147 2.24338 2.24816 2.33910 2.34748
|
|
1 1 C 1S -0.01664 0.00000 0.03800 0.00000 -0.05154
|
|
2 2S -0.01250 0.00000 -0.09723 0.00000 0.11317
|
|
3 3S -0.84077 0.00000 -1.12954 0.00000 0.71264
|
|
4 4S 2.80413 0.00000 6.86137 0.00000 -4.12089
|
|
5 5S 0.35738 0.00000 2.44459 0.00000 -2.22406
|
|
6 6PX -0.02331 0.00000 -0.05902 0.00000 -0.03303
|
|
7 6PY -0.02633 0.00000 -0.09283 0.00000 0.01850
|
|
8 6PZ 0.00000 -0.10887 0.00000 -0.00261 0.00000
|
|
9 7PX -0.11338 0.00000 -0.19670 0.00000 -0.23429
|
|
10 7PY -0.64226 0.00000 -0.43091 0.00000 -0.08019
|
|
11 7PZ 0.00000 -0.36758 0.00000 -0.13216 0.00000
|
|
12 8PX 1.61511 0.00000 3.84975 0.00000 2.97691
|
|
13 8PY 0.12483 0.00000 3.66961 0.00000 -0.87530
|
|
14 8PZ 0.00000 6.34710 0.00000 0.89165 0.00000
|
|
15 9PX 0.43424 0.00000 1.04980 0.00000 -0.37562
|
|
16 9PY 0.72885 0.00000 0.69584 0.00000 -0.16890
|
|
17 9PZ 0.00000 1.31166 0.00000 -0.09584 0.00000
|
|
18 10D 0 -0.02586 0.00000 0.03461 0.00000 -0.00236
|
|
19 10D+1 0.00000 -0.00088 0.00000 -0.01204 0.00000
|
|
20 10D-1 0.00000 -0.01921 0.00000 -0.01501 0.00000
|
|
21 10D+2 -0.04844 0.00000 0.00518 0.00000 0.00422
|
|
22 10D-2 -0.00006 0.00000 0.02462 0.00000 0.00099
|
|
23 11D 0 -0.21529 0.00000 0.09607 0.00000 0.28959
|
|
24 11D+1 0.00000 0.55510 0.00000 0.13917 0.00000
|
|
25 11D-1 0.00000 0.59269 0.00000 -0.01173 0.00000
|
|
26 11D+2 -0.39271 0.00000 -0.13069 0.00000 -0.26609
|
|
27 11D-2 -0.01069 0.00000 0.17742 0.00000 -0.20482
|
|
28 12D 0 1.69439 0.00000 0.49650 0.00000 -0.87337
|
|
29 12D+1 0.00000 0.18569 0.00000 -0.29067 0.00000
|
|
30 12D-1 0.00000 0.29265 0.00000 0.66210 0.00000
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31 12D+2 1.92451 0.00000 -0.44278 0.00000 -0.18612
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32 12D-2 0.15953 0.00000 -0.83063 0.00000 0.99551
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33 13F 0 0.00000 0.04232 0.00000 0.03493 0.00000
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34 13F+1 -0.05474 0.00000 0.08251 0.00000 -0.05382
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35 13F-1 0.04186 0.00000 0.06629 0.00000 -0.04672
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36 13F+2 0.00000 0.05590 0.00000 -0.00851 0.00000
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37 13F-2 0.00000 0.05527 0.00000 0.00356 0.00000
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38 13F+3 0.01716 0.00000 0.00448 0.00000 0.07100
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39 13F-3 0.04360 0.00000 0.01911 0.00000 -0.06228
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40 14F 0 0.00000 -0.74421 0.00000 -0.01312 0.00000
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41 14F+1 1.22091 0.00000 -0.55449 0.00000 0.19217
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42 14F-1 -0.34906 0.00000 -0.59444 0.00000 0.62537
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43 14F+2 0.00000 -0.76288 0.00000 -0.80686 0.00000
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44 14F-2 0.00000 -0.01216 0.00000 0.22803 0.00000
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45 14F+3 -0.30171 0.00000 0.14570 0.00000 -1.07089
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46 14F-3 -0.34599 0.00000 0.53557 0.00000 0.32085
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47 15G 0 0.00059 0.00000 -0.05016 0.00000 -0.01508
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48 15G+1 0.00000 -0.01335 0.00000 -0.04338 0.00000
|
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49 15G-1 0.00000 0.04874 0.00000 0.04669 0.00000
|
|
50 15G+2 0.02098 0.00000 0.00940 0.00000 -0.02974
|
|
51 15G-2 0.06245 0.00000 0.03995 0.00000 0.06057
|
|
52 15G+3 0.00000 -0.05516 0.00000 -0.04489 0.00000
|
|
53 15G-3 0.00000 0.05190 0.00000 -0.02498 0.00000
|
|
54 15G+4 0.00818 0.00000 -0.09221 0.00000 0.03763
|
|
55 15G-4 0.01293 0.00000 0.00738 0.00000 0.04673
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56 2 O 1S 0.00442 0.00000 -0.00547 0.00000 -0.00386
|
|
57 2S -0.04175 0.00000 0.00266 0.00000 0.00847
|
|
58 3S -0.36615 0.00000 -0.04148 0.00000 0.02323
|
|
59 4S 1.61325 0.00000 0.09148 0.00000 -0.40779
|
|
60 5S 0.48465 0.00000 2.01678 0.00000 3.04600
|
|
61 6PX 0.00232 0.00000 0.03409 0.00000 -0.01220
|
|
62 6PY -0.10885 0.00000 -0.02334 0.00000 0.01468
|
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63 6PZ 0.00000 -0.07172 0.00000 -0.03508 0.00000
|
|
64 7PX -0.05313 0.00000 0.06900 0.00000 -0.08370
|
|
65 7PY -0.30828 0.00000 -0.06816 0.00000 0.12373
|
|
66 7PZ 0.00000 -0.19963 0.00000 -0.08314 0.00000
|
|
67 8PX 0.37316 0.00000 0.07431 0.00000 0.50031
|
|
68 8PY 0.56301 0.00000 0.35753 0.00000 -0.94937
|
|
69 8PZ 0.00000 -0.18004 0.00000 -0.30743 0.00000
|
|
70 9PX -0.02966 0.00000 0.44253 0.00000 1.01825
|
|
71 9PY -1.00487 0.00000 -0.34314 0.00000 -0.33233
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72 9PZ 0.00000 -0.97885 0.00000 -0.08797 0.00000
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73 10D 0 0.01769 0.00000 -0.00481 0.00000 0.00477
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74 10D+1 0.00000 -0.00423 0.00000 0.01127 0.00000
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75 10D-1 0.00000 -0.00620 0.00000 -0.00809 0.00000
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76 10D+2 0.02288 0.00000 0.01961 0.00000 -0.00920
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77 10D-2 -0.00757 0.00000 -0.01981 0.00000 -0.00321
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78 11D 0 -0.09354 0.00000 0.02186 0.00000 -0.02110
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79 11D+1 0.00000 0.00146 0.00000 -0.02920 0.00000
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80 11D-1 0.00000 0.04514 0.00000 0.05130 0.00000
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81 11D+2 -0.13560 0.00000 -0.07526 0.00000 0.04490
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82 11D-2 0.01541 0.00000 0.08680 0.00000 0.01399
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83 12D 0 0.24121 0.00000 -0.34138 0.00000 -0.07979
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84 12D+1 0.00000 -0.01506 0.00000 -0.03652 0.00000
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85 12D-1 0.00000 -0.85353 0.00000 -0.36321 0.00000
|
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86 12D+2 0.99234 0.00000 1.01888 0.00000 0.22923
|
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87 12D-2 -0.35829 0.00000 -0.67013 0.00000 -1.38448
|
|
88 13F 0 0.00000 -0.01227 0.00000 -0.00128 0.00000
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89 13F+1 0.00161 0.00000 0.00498 0.00000 -0.00405
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|
90 13F-1 -0.01156 0.00000 -0.00309 0.00000 0.00140
|
|
91 13F+2 0.00000 -0.01744 0.00000 -0.00332 0.00000
|
|
92 13F-2 0.00000 -0.00264 0.00000 0.00005 0.00000
|
|
93 13F+3 -0.00799 0.00000 -0.01787 0.00000 -0.01198
|
|
94 13F-3 -0.01094 0.00000 0.00069 0.00000 0.01657
|
|
95 14F 0 0.00000 0.09277 0.00000 0.04956 0.00000
|
|
96 14F+1 -0.02709 0.00000 -0.02339 0.00000 -0.00885
|
|
97 14F-1 0.05594 0.00000 -0.01017 0.00000 0.02262
|
|
98 14F+2 0.00000 0.15192 0.00000 -0.02179 0.00000
|
|
99 14F-2 0.00000 0.00876 0.00000 0.02991 0.00000
|
|
100 14F+3 0.09413 0.00000 0.16971 0.00000 0.05539
|
|
101 14F-3 0.02376 0.00000 0.02440 0.00000 -0.19512
|
|
102 15G 0 -0.00133 0.00000 0.00212 0.00000 0.00145
|
|
103 15G+1 0.00000 -0.00439 0.00000 0.00608 0.00000
|
|
104 15G-1 0.00000 0.01608 0.00000 0.00409 0.00000
|
|
105 15G+2 -0.01453 0.00000 -0.00310 0.00000 -0.00353
|
|
106 15G-2 0.00026 0.00000 -0.00140 0.00000 0.01657
|
|
107 15G+3 0.00000 0.00538 0.00000 -0.00613 0.00000
|
|
108 15G-3 0.00000 0.01288 0.00000 0.01068 0.00000
|
|
109 15G+4 0.00570 0.00000 0.01194 0.00000 -0.00255
|
|
110 15G-4 -0.00294 0.00000 0.00215 0.00000 -0.00241
|
|
111 3 H 1S 0.02111 0.00000 0.01308 0.00000 0.00135
|
|
112 2S -0.63278 0.00000 0.19796 0.00000 -0.58926
|
|
113 3S 0.72453 0.00000 0.43648 0.00000 4.32190
|
|
114 4S 0.19552 0.00000 0.50099 0.00000 0.08905
|
|
115 5PX -0.00793 0.00000 0.02944 0.00000 -0.04564
|
|
116 5PY -0.04083 0.00000 -0.01865 0.00000 -0.00416
|
|
117 5PZ 0.00000 0.00821 0.00000 0.05007 0.00000
|
|
118 6PX -0.20049 0.00000 -0.17915 0.00000 0.15008
|
|
119 6PY 0.36397 0.00000 0.19331 0.00000 0.11133
|
|
120 6PZ 0.00000 -0.03553 0.00000 -0.38571 0.00000
|
|
121 7PX 0.79175 0.00000 -0.04231 0.00000 2.22982
|
|
122 7PY 0.06452 0.00000 -1.81392 0.00000 0.06526
|
|
123 7PZ 0.00000 -0.68078 0.00000 0.47158 0.00000
|
|
124 8D 0 0.01627 0.00000 -0.02097 0.00000 -0.03894
|
|
125 8D+1 0.00000 -0.00062 0.00000 -0.00707 0.00000
|
|
126 8D-1 0.00000 -0.04045 0.00000 0.07596 0.00000
|
|
127 8D+2 -0.02126 0.00000 -0.00105 0.00000 -0.03005
|
|
128 8D-2 -0.00649 0.00000 0.03734 0.00000 0.01384
|
|
129 9D 0 -0.08781 0.00000 0.15117 0.00000 0.18565
|
|
130 9D+1 0.00000 -0.07277 0.00000 0.21224 0.00000
|
|
131 9D-1 0.00000 0.31616 0.00000 -0.67700 0.00000
|
|
132 9D+2 0.26517 0.00000 -0.19395 0.00000 0.54191
|
|
133 9D-2 0.14282 0.00000 -0.57935 0.00000 -0.03739
|
|
134 10F 0 0.00000 0.00576 0.00000 -0.02706 0.00000
|
|
135 10F+1 0.01024 0.00000 -0.00712 0.00000 -0.02636
|
|
136 10F-1 0.00245 0.00000 0.02741 0.00000 0.00901
|
|
137 10F+2 0.00000 -0.01968 0.00000 0.02605 0.00000
|
|
138 10F-2 0.00000 -0.00554 0.00000 -0.01576 0.00000
|
|
139 10F+3 0.02743 0.00000 -0.05988 0.00000 0.03548
|
|
140 10F-3 -0.02165 0.00000 -0.03267 0.00000 0.00262
|
|
141 4 H 1S 0.01929 0.00000 0.00479 0.00000 0.01822
|
|
142 2S -0.55168 0.00000 -0.79535 0.00000 -0.43183
|
|
143 3S -0.20366 0.00000 -1.36791 0.00000 -2.80884
|
|
144 4S -0.13336 0.00000 -0.33604 0.00000 0.00774
|
|
145 5PX 0.00288 0.00000 0.03000 0.00000 0.00617
|
|
146 5PY 0.00325 0.00000 -0.00574 0.00000 0.01997
|
|
147 5PZ 0.00000 -0.00195 0.00000 0.00582 0.00000
|
|
148 6PX 0.15638 0.00000 -0.09669 0.00000 0.29910
|
|
149 6PY -0.17216 0.00000 -0.02147 0.00000 -0.28944
|
|
150 6PZ 0.00000 -0.00435 0.00000 -0.06608 0.00000
|
|
151 7PX 0.16498 0.00000 0.47363 0.00000 1.22725
|
|
152 7PY 0.09794 0.00000 -0.50327 0.00000 0.44962
|
|
153 7PZ 0.00000 0.09838 0.00000 0.23245 0.00000
|
|
154 8D 0 0.00739 0.00000 0.02118 0.00000 0.03314
|
|
155 8D+1 0.00000 0.02075 0.00000 0.03064 0.00000
|
|
156 8D-1 0.00000 0.03646 0.00000 -0.03140 0.00000
|
|
157 8D+2 0.00644 0.00000 0.02272 0.00000 -0.01014
|
|
158 8D-2 0.02366 0.00000 -0.02428 0.00000 0.01146
|
|
159 9D 0 0.00169 0.00000 -0.22405 0.00000 -0.18445
|
|
160 9D+1 0.00000 -0.07660 0.00000 -0.35999 0.00000
|
|
161 9D-1 0.00000 -0.33478 0.00000 0.26591 0.00000
|
|
162 9D+2 -0.01700 0.00000 0.02224 0.00000 -0.28758
|
|
163 9D-2 0.03411 0.00000 0.33435 0.00000 -0.13604
|
|
164 10F 0 0.00000 -0.00055 0.00000 -0.02400 0.00000
|
|
165 10F+1 0.00866 0.00000 0.02644 0.00000 0.00813
|
|
166 10F-1 -0.00059 0.00000 -0.00153 0.00000 -0.01329
|
|
167 10F+2 0.00000 -0.01686 0.00000 0.00811 0.00000
|
|
168 10F-2 0.00000 0.00864 0.00000 -0.01581 0.00000
|
|
169 10F+3 -0.01839 0.00000 -0.04551 0.00000 0.04033
|
|
170 10F-3 -0.02157 0.00000 -0.00497 0.00000 0.01543
|
|
171 5 H 1S 0.02269 0.00839 0.00193 0.00571 0.00628
|
|
172 2S -0.56065 0.01569 0.54599 -0.08863 -0.73113
|
|
173 3S -1.62331 -5.02552 -4.91160 -0.65835 1.26580
|
|
174 4S -0.14175 -0.71553 -0.61995 0.09152 0.24631
|
|
175 5PX 0.00223 -0.02570 -0.01256 0.02204 0.02913
|
|
176 5PY -0.04297 0.00502 -0.01493 -0.00310 0.02823
|
|
177 5PZ 0.00067 -0.01372 -0.03172 -0.02225 0.01067
|
|
178 6PX 0.11811 0.19497 0.03472 -0.16271 -0.09805
|
|
179 6PY 0.38562 -0.03145 0.05980 0.04442 -0.11911
|
|
180 6PZ 0.22710 0.13260 0.08703 0.21540 0.11805
|
|
181 7PX -0.16487 1.33626 0.78774 0.74214 -0.43372
|
|
182 7PY 0.68519 0.73228 0.66389 -0.47513 -0.55410
|
|
183 7PZ -0.04470 2.09422 2.14273 0.08608 0.01822
|
|
184 8D 0 -0.02131 0.01005 0.00685 -0.00391 0.00806
|
|
185 8D+1 -0.02666 -0.01694 0.00631 0.01072 -0.02246
|
|
186 8D-1 0.00983 0.01307 0.01636 -0.04286 0.00501
|
|
187 8D+2 -0.00597 0.02106 0.00145 0.00183 0.01505
|
|
188 8D-2 0.00398 0.02171 -0.01411 0.04900 -0.00783
|
|
189 9D 0 0.16277 -0.36632 -0.35070 -0.02235 -0.11940
|
|
190 9D+1 0.20491 -0.17262 -0.15000 -0.22712 0.15993
|
|
191 9D-1 -0.23438 -0.16304 -0.24828 0.45726 0.05994
|
|
192 9D+2 0.17906 -0.28735 -0.00104 -0.13425 -0.17135
|
|
193 9D-2 -0.09077 -0.19413 0.10461 -0.37776 0.10167
|
|
194 10F 0 -0.00796 0.01639 0.04272 -0.00662 0.00803
|
|
195 10F+1 -0.00064 0.04438 0.01853 0.01388 -0.00593
|
|
196 10F-1 -0.01403 0.01207 0.02273 -0.01330 -0.02131
|
|
197 10F+2 -0.02579 0.01717 0.00480 0.03542 0.01193
|
|
198 10F-2 -0.01072 0.00593 0.01025 -0.00792 -0.01397
|
|
199 10F+3 -0.01734 0.01116 -0.00249 0.00861 -0.00522
|
|
200 10F-3 -0.01996 -0.00207 -0.00355 0.00022 0.00197
|
|
201 6 H 1S 0.02269 -0.00839 0.00193 -0.00571 0.00628
|
|
202 2S -0.56065 -0.01569 0.54599 0.08863 -0.73113
|
|
203 3S -1.62331 5.02552 -4.91160 0.65835 1.26580
|
|
204 4S -0.14175 0.71553 -0.61995 -0.09152 0.24631
|
|
205 5PX 0.00223 0.02570 -0.01256 -0.02204 0.02913
|
|
206 5PY -0.04297 -0.00502 -0.01493 0.00310 0.02823
|
|
207 5PZ -0.00067 -0.01372 0.03172 -0.02225 -0.01067
|
|
208 6PX 0.11811 -0.19497 0.03472 0.16271 -0.09805
|
|
209 6PY 0.38562 0.03145 0.05980 -0.04442 -0.11911
|
|
210 6PZ -0.22710 0.13260 -0.08703 0.21540 -0.11805
|
|
211 7PX -0.16487 -1.33626 0.78774 -0.74214 -0.43372
|
|
212 7PY 0.68519 -0.73228 0.66389 0.47513 -0.55410
|
|
213 7PZ 0.04470 2.09422 -2.14273 0.08608 -0.01822
|
|
214 8D 0 -0.02131 -0.01005 0.00685 0.00391 0.00806
|
|
215 8D+1 0.02666 -0.01694 -0.00631 0.01072 0.02246
|
|
216 8D-1 -0.00983 0.01307 -0.01636 -0.04286 -0.00501
|
|
217 8D+2 -0.00597 -0.02106 0.00145 -0.00183 0.01505
|
|
218 8D-2 0.00398 -0.02171 -0.01411 -0.04900 -0.00783
|
|
219 9D 0 0.16277 0.36632 -0.35070 0.02235 -0.11940
|
|
220 9D+1 -0.20491 -0.17262 0.15000 -0.22712 -0.15993
|
|
221 9D-1 0.23438 -0.16304 0.24828 0.45726 -0.05994
|
|
222 9D+2 0.17906 0.28735 -0.00104 0.13425 -0.17135
|
|
223 9D-2 -0.09077 0.19413 0.10461 0.37776 0.10167
|
|
224 10F 0 0.00796 0.01639 -0.04272 -0.00662 -0.00803
|
|
225 10F+1 -0.00064 -0.04438 0.01853 -0.01388 -0.00593
|
|
226 10F-1 -0.01403 -0.01207 0.02273 0.01330 -0.02131
|
|
227 10F+2 0.02579 0.01717 -0.00480 0.03542 -0.01193
|
|
228 10F-2 0.01072 0.00593 -0.01025 -0.00792 0.01397
|
|
229 10F+3 -0.01734 -0.01116 -0.00249 -0.00861 -0.00522
|
|
230 10F-3 -0.01996 0.00207 -0.00355 -0.00022 0.00197
|
|
66 67 68 69 70
|
|
V V V V V
|
|
Eigenvalues -- 2.37158 2.42764 2.43820 2.48144 2.49852
|
|
1 1 C 1S 0.00000 0.05396 0.00000 0.02711 0.00000
|
|
2 2S 0.00000 -0.11297 0.00000 -0.07338 0.00000
|
|
3 3S 0.00000 -0.73679 0.00000 -0.69968 0.00000
|
|
4 4S 0.00000 4.91350 0.00000 3.77976 0.00000
|
|
5 5S 0.00000 2.15244 0.00000 1.11257 0.00000
|
|
6 6PX 0.00000 -0.00112 0.00000 -0.06252 0.00000
|
|
7 6PY 0.00000 -0.00764 0.00000 -0.02081 0.00000
|
|
8 6PZ -0.03353 0.00000 -0.06085 0.00000 -0.04455
|
|
9 7PX 0.00000 0.05333 0.00000 -0.19551 0.00000
|
|
10 7PY 0.00000 0.07459 0.00000 -0.04375 0.00000
|
|
11 7PZ 0.20606 0.00000 -0.07135 0.00000 -0.23119
|
|
12 8PX 0.00000 -0.95620 0.00000 4.01869 0.00000
|
|
13 8PY 0.00000 1.94384 0.00000 2.48057 0.00000
|
|
14 8PZ -0.09076 0.00000 3.28591 0.00000 3.07772
|
|
15 9PX 0.00000 -0.41633 0.00000 -0.14283 0.00000
|
|
16 9PY 0.00000 0.20592 0.00000 0.44612 0.00000
|
|
17 9PZ 0.42268 0.00000 0.63655 0.00000 0.28455
|
|
18 10D 0 0.00000 -0.00736 0.00000 0.00089 0.00000
|
|
19 10D+1 0.03903 0.00000 0.01641 0.00000 0.03482
|
|
20 10D-1 0.02028 0.00000 -0.02469 0.00000 -0.01048
|
|
21 10D+2 0.00000 -0.00456 0.00000 -0.00505 0.00000
|
|
22 10D-2 0.00000 0.00465 0.00000 -0.02030 0.00000
|
|
23 11D 0 0.00000 0.21355 0.00000 0.54819 0.00000
|
|
24 11D+1 -0.15138 0.00000 0.24207 0.00000 -0.00320
|
|
25 11D-1 0.14543 0.00000 0.60119 0.00000 -0.06041
|
|
26 11D+2 0.00000 0.27667 0.00000 -0.09044 0.00000
|
|
27 11D-2 0.00000 -0.26289 0.00000 0.33512 0.00000
|
|
28 12D 0 0.00000 -0.76092 0.00000 1.19994 0.00000
|
|
29 12D+1 -0.67173 0.00000 0.76048 0.00000 -1.25746
|
|
30 12D-1 -0.04274 0.00000 0.01776 0.00000 2.35654
|
|
31 12D+2 0.00000 1.26068 0.00000 0.00256 0.00000
|
|
32 12D-2 0.00000 1.73391 0.00000 0.11295 0.00000
|
|
33 13F 0 -0.00753 0.00000 -0.01276 0.00000 0.01172
|
|
34 13F+1 0.00000 0.05654 0.00000 0.02827 0.00000
|
|
35 13F-1 0.00000 0.05482 0.00000 0.04613 0.00000
|
|
36 13F+2 -0.01588 0.00000 -0.00638 0.00000 0.00985
|
|
37 13F-2 0.01137 0.00000 0.03454 0.00000 0.02482
|
|
38 13F+3 0.00000 -0.02423 0.00000 -0.00118 0.00000
|
|
39 13F-3 0.00000 0.05633 0.00000 0.00409 0.00000
|
|
40 14F 0 0.52692 0.00000 -0.17435 0.00000 -0.59737
|
|
41 14F+1 0.00000 -0.27829 0.00000 -0.18215 0.00000
|
|
42 14F-1 0.00000 -0.63793 0.00000 0.08905 0.00000
|
|
43 14F+2 0.60810 0.00000 -0.22682 0.00000 -0.42911
|
|
44 14F-2 -0.71360 0.00000 0.02571 0.00000 -0.31799
|
|
45 14F+3 0.00000 0.26223 0.00000 -0.41747 0.00000
|
|
46 14F-3 0.00000 -0.48475 0.00000 -0.42245 0.00000
|
|
47 15G 0 0.00000 0.03053 0.00000 -0.05646 0.00000
|
|
48 15G+1 0.03735 0.00000 -0.00400 0.00000 -0.02541
|
|
49 15G-1 -0.00804 0.00000 0.00427 0.00000 0.01998
|
|
50 15G+2 0.00000 -0.01799 0.00000 -0.03567 0.00000
|
|
51 15G-2 0.00000 -0.04120 0.00000 0.00263 0.00000
|
|
52 15G+3 0.08411 0.00000 -0.05536 0.00000 -0.03485
|
|
53 15G-3 -0.00029 0.00000 -0.01323 0.00000 0.02583
|
|
54 15G+4 0.00000 -0.04259 0.00000 0.01300 0.00000
|
|
55 15G-4 0.00000 -0.00678 0.00000 -0.00249 0.00000
|
|
56 2 O 1S 0.00000 -0.00906 0.00000 -0.01236 0.00000
|
|
57 2S 0.00000 0.01011 0.00000 0.01492 0.00000
|
|
58 3S 0.00000 -0.06662 0.00000 -0.18407 0.00000
|
|
59 4S 0.00000 0.51995 0.00000 1.60952 0.00000
|
|
60 5S 0.00000 -1.27294 0.00000 4.06767 0.00000
|
|
61 6PX 0.00000 0.01507 0.00000 -0.04658 0.00000
|
|
62 6PY 0.00000 0.03189 0.00000 0.01839 0.00000
|
|
63 6PZ 0.10239 0.00000 -0.00298 0.00000 0.02871
|
|
64 7PX 0.00000 0.06505 0.00000 -0.09549 0.00000
|
|
65 7PY 0.00000 0.05804 0.00000 0.04447 0.00000
|
|
66 7PZ 0.43907 0.00000 0.04809 0.00000 0.16286
|
|
67 8PX 0.00000 -0.44228 0.00000 0.86782 0.00000
|
|
68 8PY 0.00000 0.60836 0.00000 -0.41669 0.00000
|
|
69 8PZ -0.53509 0.00000 -0.57749 0.00000 -0.13588
|
|
70 9PX 0.00000 0.25210 0.00000 0.92748 0.00000
|
|
71 9PY 0.00000 -0.18604 0.00000 -0.43294 0.00000
|
|
72 9PZ 0.10399 0.00000 -0.64133 0.00000 0.36834
|
|
73 10D 0 0.00000 0.00202 0.00000 0.00207 0.00000
|
|
74 10D+1 0.01331 0.00000 0.01400 0.00000 -0.00468
|
|
75 10D-1 0.00939 0.00000 -0.00771 0.00000 -0.00482
|
|
76 10D+2 0.00000 0.01410 0.00000 0.00581 0.00000
|
|
77 10D-2 0.00000 0.01522 0.00000 0.00826 0.00000
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|
78 11D 0 0.00000 0.00667 0.00000 -0.06747 0.00000
|
|
79 11D+1 -0.07138 0.00000 -0.10727 0.00000 0.02168
|
|
80 11D-1 -0.05644 0.00000 0.04777 0.00000 0.05004
|
|
81 11D+2 0.00000 -0.06479 0.00000 0.03698 0.00000
|
|
82 11D-2 0.00000 -0.07047 0.00000 -0.08175 0.00000
|
|
83 12D 0 0.00000 -0.04382 0.00000 -0.53127 0.00000
|
|
84 12D+1 -0.17038 0.00000 -0.31507 0.00000 0.06272
|
|
85 12D-1 0.78369 0.00000 -0.15189 0.00000 -0.50245
|
|
86 12D+2 0.00000 -0.56402 0.00000 -0.21467 0.00000
|
|
87 12D-2 0.00000 0.56021 0.00000 -1.11487 0.00000
|
|
88 13F 0 0.00510 0.00000 -0.01079 0.00000 0.00780
|
|
89 13F+1 0.00000 0.00443 0.00000 -0.00909 0.00000
|
|
90 13F-1 0.00000 -0.00322 0.00000 -0.00132 0.00000
|
|
91 13F+2 0.00978 0.00000 0.00473 0.00000 -0.00166
|
|
92 13F-2 -0.00107 0.00000 -0.00291 0.00000 -0.00503
|
|
93 13F+3 0.00000 0.01041 0.00000 0.00601 0.00000
|
|
94 13F-3 0.00000 0.00116 0.00000 0.00533 0.00000
|
|
95 14F 0 0.03140 0.00000 0.17245 0.00000 -0.08713
|
|
96 14F+1 0.00000 -0.01685 0.00000 0.03229 0.00000
|
|
97 14F-1 0.00000 0.01668 0.00000 0.04450 0.00000
|
|
98 14F+2 -0.13852 0.00000 -0.11959 0.00000 0.01811
|
|
99 14F-2 0.05571 0.00000 0.09249 0.00000 0.05684
|
|
100 14F+3 0.00000 -0.15010 0.00000 -0.11390 0.00000
|
|
101 14F-3 0.00000 -0.07190 0.00000 -0.19803 0.00000
|
|
102 15G 0 0.00000 0.00191 0.00000 0.00510 0.00000
|
|
103 15G+1 0.01077 0.00000 0.01042 0.00000 -0.00249
|
|
104 15G-1 -0.01494 0.00000 -0.00207 0.00000 0.01139
|
|
105 15G+2 0.00000 0.00280 0.00000 0.00241 0.00000
|
|
106 15G-2 0.00000 0.00029 0.00000 0.01275 0.00000
|
|
107 15G+3 0.00081 0.00000 -0.00416 0.00000 -0.00454
|
|
108 15G-3 0.00453 0.00000 0.00721 0.00000 -0.00042
|
|
109 15G+4 0.00000 -0.00638 0.00000 -0.01984 0.00000
|
|
110 15G-4 0.00000 -0.00083 0.00000 -0.00538 0.00000
|
|
111 3 H 1S 0.00000 0.00251 0.00000 -0.00499 0.00000
|
|
112 2S 0.00000 0.30804 0.00000 0.30491 0.00000
|
|
113 3S 0.00000 -3.34942 0.00000 2.26911 0.00000
|
|
114 4S 0.00000 -0.50719 0.00000 -0.00767 0.00000
|
|
115 5PX 0.00000 0.02779 0.00000 0.02265 0.00000
|
|
116 5PY 0.00000 -0.00073 0.00000 0.02210 0.00000
|
|
117 5PZ -0.02890 0.00000 0.00073 0.00000 0.01743
|
|
118 6PX 0.00000 -0.06299 0.00000 -0.12655 0.00000
|
|
119 6PY 0.00000 -0.05790 0.00000 -0.18306 0.00000
|
|
120 6PZ 0.24307 0.00000 -0.00598 0.00000 -0.06150
|
|
121 7PX 0.00000 -1.26040 0.00000 1.39176 0.00000
|
|
122 7PY 0.00000 1.22987 0.00000 -0.14853 0.00000
|
|
123 7PZ -0.76129 0.00000 0.05215 0.00000 -1.40453
|
|
124 8D 0 0.00000 -0.05992 0.00000 0.05147 0.00000
|
|
125 8D+1 0.01997 0.00000 -0.00153 0.00000 0.05158
|
|
126 8D-1 0.04098 0.00000 -0.01737 0.00000 0.04435
|
|
127 8D+2 0.00000 -0.01047 0.00000 0.00045 0.00000
|
|
128 8D-2 0.00000 0.01783 0.00000 -0.02705 0.00000
|
|
129 9D 0 0.00000 0.61729 0.00000 -0.52511 0.00000
|
|
130 9D+1 -0.28208 0.00000 -0.03591 0.00000 -0.64262
|
|
131 9D-1 -0.32379 0.00000 0.15582 0.00000 -0.36412
|
|
132 9D+2 0.00000 -0.08915 0.00000 0.16944 0.00000
|
|
133 9D-2 0.00000 -0.10011 0.00000 0.29068 0.00000
|
|
134 10F 0 0.00904 0.00000 0.01708 0.00000 0.02677
|
|
135 10F+1 0.00000 0.02124 0.00000 -0.01241 0.00000
|
|
136 10F-1 0.00000 -0.01577 0.00000 -0.00673 0.00000
|
|
137 10F+2 -0.02853 0.00000 0.00249 0.00000 -0.03610
|
|
138 10F-2 0.00588 0.00000 -0.00211 0.00000 -0.01247
|
|
139 10F+3 0.00000 -0.01637 0.00000 0.03010 0.00000
|
|
140 10F-3 0.00000 0.00741 0.00000 0.01182 0.00000
|
|
141 4 H 1S 0.00000 -0.00173 0.00000 0.02547 0.00000
|
|
142 2S 0.00000 0.33186 0.00000 -0.27928 0.00000
|
|
143 3S 0.00000 1.38260 0.00000 -3.80552 0.00000
|
|
144 4S 0.00000 0.12841 0.00000 -0.15042 0.00000
|
|
145 5PX 0.00000 0.02047 0.00000 -0.00948 0.00000
|
|
146 5PY 0.00000 0.04232 0.00000 0.02519 0.00000
|
|
147 5PZ 0.06516 0.00000 0.09129 0.00000 0.01829
|
|
148 6PX 0.00000 -0.23115 0.00000 0.14178 0.00000
|
|
149 6PY 0.00000 -0.29859 0.00000 -0.25907 0.00000
|
|
150 6PZ -0.48841 0.00000 -0.73263 0.00000 -0.15562
|
|
151 7PX 0.00000 -0.62956 0.00000 2.20865 0.00000
|
|
152 7PY 0.00000 0.88990 0.00000 0.32957 0.00000
|
|
153 7PZ 0.75059 0.00000 1.05254 0.00000 0.06104
|
|
154 8D 0 0.00000 -0.03767 0.00000 -0.05377 0.00000
|
|
155 8D+1 0.02268 0.00000 0.03860 0.00000 -0.03541
|
|
156 8D-1 0.04512 0.00000 0.00263 0.00000 -0.05658
|
|
157 8D+2 0.00000 -0.01008 0.00000 0.01311 0.00000
|
|
158 8D-2 0.00000 0.03309 0.00000 0.03680 0.00000
|
|
159 9D 0 0.00000 0.28493 0.00000 0.65796 0.00000
|
|
160 9D+1 -0.47787 0.00000 -0.63690 0.00000 0.35808
|
|
161 9D-1 -0.28322 0.00000 0.08640 0.00000 0.47474
|
|
162 9D+2 0.00000 0.09106 0.00000 -0.71447 0.00000
|
|
163 9D-2 0.00000 -0.50920 0.00000 -0.43356 0.00000
|
|
164 10F 0 -0.03864 0.00000 -0.04605 0.00000 -0.00940
|
|
165 10F+1 0.00000 -0.00667 0.00000 -0.02824 0.00000
|
|
166 10F-1 0.00000 -0.01924 0.00000 -0.01303 0.00000
|
|
167 10F+2 0.04948 0.00000 0.04366 0.00000 -0.01168
|
|
168 10F-2 -0.03148 0.00000 -0.03620 0.00000 0.00085
|
|
169 10F+3 0.00000 0.03170 0.00000 0.08095 0.00000
|
|
170 10F-3 0.00000 0.02772 0.00000 0.00644 0.00000
|
|
171 5 H 1S -0.01143 -0.00499 0.00645 0.01027 -0.00471
|
|
172 2S 0.26816 0.59078 -0.05109 -0.07729 0.00973
|
|
173 3S 0.15327 -2.17586 -3.03251 -3.87546 -2.08452
|
|
174 4S -0.38912 -0.14923 -0.51965 -0.29197 -0.19766
|
|
175 5PX 0.01162 -0.02375 -0.02160 0.02231 0.00497
|
|
176 5PY 0.00603 0.00432 -0.02616 -0.00642 -0.02217
|
|
177 5PZ 0.00301 -0.02779 0.01983 -0.02987 -0.00278
|
|
178 6PX -0.18322 0.07900 0.15023 -0.21367 -0.11081
|
|
179 6PY -0.08577 -0.11185 0.21631 0.04332 0.15035
|
|
180 6PZ -0.14973 0.00961 -0.17801 0.21180 -0.05485
|
|
181 7PX 0.39296 -0.11069 0.59002 1.33176 1.25190
|
|
182 7PY 0.58432 0.20714 0.44509 0.60650 -0.77237
|
|
183 7PZ -0.14197 1.24258 1.55195 1.46554 0.88653
|
|
184 8D 0 0.00508 0.02693 0.01712 0.00374 0.00076
|
|
185 8D+1 -0.00832 -0.01967 0.04427 0.03217 0.02370
|
|
186 8D-1 0.02377 0.00359 -0.02068 -0.00106 0.02173
|
|
187 8D+2 0.03631 0.02960 -0.02777 0.00079 0.05321
|
|
188 8D-2 0.02933 0.03621 -0.02912 -0.02435 -0.03956
|
|
189 9D 0 0.16000 -0.25236 -0.25996 -0.22375 -0.08215
|
|
190 9D+1 0.12603 0.11100 -0.57173 -0.47113 -0.29362
|
|
191 9D-1 -0.33333 -0.08669 0.13617 -0.07028 -0.12440
|
|
192 9D+2 -0.22522 -0.24220 0.16117 -0.05017 -0.55237
|
|
193 9D-2 -0.35288 -0.35575 0.20272 0.17836 0.39310
|
|
194 10F 0 -0.02977 0.00429 0.01846 0.00682 0.00491
|
|
195 10F+1 -0.00987 0.01021 0.02734 0.03064 0.01125
|
|
196 10F-1 0.01830 0.00969 0.00731 0.00440 -0.00618
|
|
197 10F+2 -0.01154 0.00217 0.02385 0.01429 0.02957
|
|
198 10F-2 0.02648 0.02542 0.00672 0.01472 -0.00848
|
|
199 10F+3 -0.00566 -0.01651 0.00183 0.00853 0.02018
|
|
200 10F-3 0.00730 -0.00104 0.00335 0.00239 -0.00502
|
|
201 6 H 1S 0.01143 -0.00499 -0.00645 0.01027 0.00471
|
|
202 2S -0.26816 0.59078 0.05109 -0.07729 -0.00973
|
|
203 3S -0.15327 -2.17586 3.03251 -3.87546 2.08452
|
|
204 4S 0.38912 -0.14923 0.51965 -0.29197 0.19766
|
|
205 5PX -0.01162 -0.02375 0.02160 0.02231 -0.00497
|
|
206 5PY -0.00603 0.00432 0.02616 -0.00642 0.02217
|
|
207 5PZ 0.00301 0.02779 0.01983 0.02987 -0.00278
|
|
208 6PX 0.18322 0.07900 -0.15023 -0.21367 0.11081
|
|
209 6PY 0.08577 -0.11185 -0.21631 0.04332 -0.15035
|
|
210 6PZ -0.14973 -0.00961 -0.17801 -0.21180 -0.05485
|
|
211 7PX -0.39296 -0.11069 -0.59002 1.33176 -1.25190
|
|
212 7PY -0.58432 0.20714 -0.44509 0.60650 0.77237
|
|
213 7PZ -0.14197 -1.24258 1.55195 -1.46554 0.88653
|
|
214 8D 0 -0.00508 0.02693 -0.01712 0.00374 -0.00076
|
|
215 8D+1 -0.00832 0.01967 0.04427 -0.03217 0.02370
|
|
216 8D-1 0.02377 -0.00359 -0.02068 0.00106 0.02173
|
|
217 8D+2 -0.03631 0.02960 0.02777 0.00079 -0.05321
|
|
218 8D-2 -0.02933 0.03621 0.02912 -0.02435 0.03956
|
|
219 9D 0 -0.16000 -0.25236 0.25996 -0.22375 0.08215
|
|
220 9D+1 0.12603 -0.11100 -0.57173 0.47113 -0.29362
|
|
221 9D-1 -0.33333 0.08669 0.13617 0.07028 -0.12440
|
|
222 9D+2 0.22522 -0.24220 -0.16117 -0.05017 0.55237
|
|
223 9D-2 0.35288 -0.35575 -0.20272 0.17836 -0.39310
|
|
224 10F 0 -0.02977 -0.00429 0.01846 -0.00682 0.00491
|
|
225 10F+1 0.00987 0.01021 -0.02734 0.03064 -0.01125
|
|
226 10F-1 -0.01830 0.00969 -0.00731 0.00440 0.00618
|
|
227 10F+2 -0.01154 -0.00217 0.02385 -0.01429 0.02957
|
|
228 10F-2 0.02648 -0.02542 0.00672 -0.01472 -0.00848
|
|
229 10F+3 0.00566 -0.01651 -0.00183 0.00853 -0.02018
|
|
230 10F-3 -0.00730 -0.00104 -0.00335 0.00239 0.00502
|
|
71 72 73 74 75
|
|
V V V V V
|
|
Eigenvalues -- 2.54475 2.59085 2.59942 2.63315 2.65187
|
|
1 1 C 1S 0.00203 0.00000 0.01034 0.02662 0.00000
|
|
2 2S 0.03885 0.00000 -0.02051 -0.05365 0.00000
|
|
3 3S 0.41971 0.00000 -0.14389 -0.84087 0.00000
|
|
4 4S 0.52577 0.00000 0.88132 6.55845 0.00000
|
|
5 5S -0.50276 0.00000 0.36899 2.03798 0.00000
|
|
6 6PX -0.01159 0.00000 -0.12570 -0.00233 0.00000
|
|
7 6PY -0.03324 0.00000 -0.00675 -0.04045 0.00000
|
|
8 6PZ 0.00000 0.11883 0.00000 0.00000 0.01262
|
|
9 7PX 0.00058 0.00000 -0.11362 -0.07716 0.00000
|
|
10 7PY -0.32598 0.00000 0.05100 -0.25071 0.00000
|
|
11 7PZ 0.00000 -0.04074 0.00000 0.00000 0.06496
|
|
12 8PX 1.66029 0.00000 6.92611 -0.16237 0.00000
|
|
13 8PY 1.66691 0.00000 0.67115 2.46014 0.00000
|
|
14 8PZ 0.00000 -5.71702 0.00000 0.00000 -1.73227
|
|
15 9PX 0.41461 0.00000 1.39730 0.54091 0.00000
|
|
16 9PY -0.47192 0.00000 0.39235 0.33177 0.00000
|
|
17 9PZ 0.00000 -0.95803 0.00000 0.00000 0.51833
|
|
18 10D 0 -0.05952 0.00000 -0.00036 0.05465 0.00000
|
|
19 10D+1 0.00000 -0.00915 0.00000 0.00000 0.09676
|
|
20 10D-1 0.00000 -0.00309 0.00000 0.00000 -0.03883
|
|
21 10D+2 -0.04277 0.00000 0.01044 -0.04294 0.00000
|
|
22 10D-2 -0.01089 0.00000 0.00875 -0.04494 0.00000
|
|
23 11D 0 0.82456 0.00000 0.52721 -0.49372 0.00000
|
|
24 11D+1 0.00000 -0.47178 0.00000 0.00000 -1.13160
|
|
25 11D-1 0.00000 -0.64137 0.00000 0.00000 0.00678
|
|
26 11D+2 0.55626 0.00000 -0.49539 0.77204 0.00000
|
|
27 11D-2 0.40446 0.00000 0.32706 0.07980 0.00000
|
|
28 12D 0 1.48401 0.00000 1.98780 -0.25688 0.00000
|
|
29 12D+1 0.00000 -2.71660 0.00000 0.00000 -1.24606
|
|
30 12D-1 0.00000 -1.14236 0.00000 0.00000 -0.03993
|
|
31 12D+2 0.87733 0.00000 -1.37703 1.23068 0.00000
|
|
32 12D-2 -0.41835 0.00000 1.85930 1.24888 0.00000
|
|
33 13F 0 0.00000 0.00276 0.00000 0.00000 -0.00575
|
|
34 13F+1 0.01230 0.00000 0.00962 0.02335 0.00000
|
|
35 13F-1 0.00255 0.00000 0.02771 0.02407 0.00000
|
|
36 13F+2 0.00000 0.00776 0.00000 0.00000 0.00138
|
|
37 13F-2 0.00000 -0.01100 0.00000 0.00000 -0.01518
|
|
38 13F+3 0.00594 0.00000 0.01083 -0.01824 0.00000
|
|
39 13F-3 0.02067 0.00000 -0.01190 0.01733 0.00000
|
|
40 14F 0 0.00000 -0.27507 0.00000 0.00000 -0.31610
|
|
41 14F+1 0.50122 0.00000 -0.17485 0.13984 0.00000
|
|
42 14F-1 0.01002 0.00000 0.29774 -0.46077 0.00000
|
|
43 14F+2 0.00000 -0.14253 0.00000 0.00000 -0.45510
|
|
44 14F-2 0.00000 -0.48742 0.00000 0.00000 -0.60354
|
|
45 14F+3 0.17852 0.00000 0.01665 -0.80923 0.00000
|
|
46 14F-3 -0.86559 0.00000 -0.16801 0.07054 0.00000
|
|
47 15G 0 0.01401 0.00000 0.01532 -0.07762 0.00000
|
|
48 15G+1 0.00000 -0.00282 0.00000 0.00000 0.02774
|
|
49 15G-1 0.00000 0.01378 0.00000 0.00000 0.00311
|
|
50 15G+2 0.00956 0.00000 -0.02189 -0.01902 0.00000
|
|
51 15G-2 -0.01789 0.00000 -0.00356 0.01371 0.00000
|
|
52 15G+3 0.00000 -0.02498 0.00000 0.00000 -0.07206
|
|
53 15G-3 0.00000 0.00691 0.00000 0.00000 -0.01373
|
|
54 15G+4 0.01715 0.00000 0.00135 0.04153 0.00000
|
|
55 15G-4 0.03607 0.00000 0.01683 0.03589 0.00000
|
|
56 2 O 1S -0.00809 0.00000 -0.01018 -0.02341 0.00000
|
|
57 2S 0.01046 0.00000 0.02640 0.03565 0.00000
|
|
58 3S -0.08469 0.00000 0.20085 -0.00967 0.00000
|
|
59 4S 1.04081 0.00000 -1.51795 -0.11735 0.00000
|
|
60 5S 2.15120 0.00000 -2.68656 -0.61059 0.00000
|
|
61 6PX -0.00945 0.00000 0.04088 0.01995 0.00000
|
|
62 6PY 0.07019 0.00000 -0.02324 0.02347 0.00000
|
|
63 6PZ 0.00000 -0.03156 0.00000 0.00000 -0.01147
|
|
64 7PX 0.08816 0.00000 -0.02220 -0.06857 0.00000
|
|
65 7PY 0.02763 0.00000 -0.04783 0.03987 0.00000
|
|
66 7PZ 0.00000 -0.09964 0.00000 0.00000 -0.04093
|
|
67 8PX -0.03207 0.00000 -0.94105 -0.10288 0.00000
|
|
68 8PY 1.39965 0.00000 0.52067 0.77500 0.00000
|
|
69 8PZ 0.00000 -0.32117 0.00000 0.00000 0.22758
|
|
70 9PX -0.18192 0.00000 -0.81296 -0.31773 0.00000
|
|
71 9PY 1.30387 0.00000 0.08495 0.16880 0.00000
|
|
72 9PZ 0.00000 -0.70711 0.00000 0.00000 -0.12485
|
|
73 10D 0 0.00620 0.00000 -0.00571 0.00425 0.00000
|
|
74 10D+1 0.00000 0.01291 0.00000 0.00000 -0.01097
|
|
75 10D-1 0.00000 -0.01296 0.00000 0.00000 0.00192
|
|
76 10D+2 0.00909 0.00000 -0.00138 0.00355 0.00000
|
|
77 10D-2 -0.01192 0.00000 -0.00879 -0.00792 0.00000
|
|
78 11D 0 -0.04628 0.00000 0.07190 0.04423 0.00000
|
|
79 11D+1 0.00000 -0.05758 0.00000 0.00000 0.04904
|
|
80 11D-1 0.00000 0.05499 0.00000 0.00000 0.02894
|
|
81 11D+2 0.05470 0.00000 -0.08626 -0.05524 0.00000
|
|
82 11D-2 -0.00204 0.00000 0.09829 0.11904 0.00000
|
|
83 12D 0 -0.00844 0.00000 -0.05974 -0.21417 0.00000
|
|
84 12D+1 0.00000 -0.33782 0.00000 0.00000 0.13213
|
|
85 12D-1 0.00000 -0.23930 0.00000 0.00000 -0.12806
|
|
86 12D+2 -0.44992 0.00000 0.07798 0.55955 0.00000
|
|
87 12D-2 0.46512 0.00000 -0.01338 -0.22922 0.00000
|
|
88 13F 0 0.00000 -0.00776 0.00000 0.00000 0.00190
|
|
89 13F+1 -0.00155 0.00000 0.01115 0.00574 0.00000
|
|
90 13F-1 0.01800 0.00000 -0.00494 -0.00050 0.00000
|
|
91 13F+2 0.00000 0.00574 0.00000 0.00000 -0.00578
|
|
92 13F-2 0.00000 -0.00491 0.00000 0.00000 0.00057
|
|
93 13F+3 0.00538 0.00000 -0.01089 -0.01734 0.00000
|
|
94 13F-3 0.00177 0.00000 0.00449 0.01022 0.00000
|
|
95 14F 0 0.00000 0.12679 0.00000 0.00000 -0.06564
|
|
96 14F+1 0.03048 0.00000 -0.05624 -0.06353 0.00000
|
|
97 14F-1 -0.22650 0.00000 0.01397 -0.01508 0.00000
|
|
98 14F+2 0.00000 -0.13615 0.00000 0.00000 0.07597
|
|
99 14F-2 0.00000 0.11604 0.00000 0.00000 -0.03241
|
|
100 14F+3 0.04856 0.00000 0.10789 0.17297 0.00000
|
|
101 14F-3 0.04029 0.00000 0.04513 -0.08748 0.00000
|
|
102 15G 0 -0.00257 0.00000 0.00327 0.00874 0.00000
|
|
103 15G+1 0.00000 0.01292 0.00000 0.00000 -0.00721
|
|
104 15G-1 0.00000 0.00213 0.00000 0.00000 0.00359
|
|
105 15G+2 0.01207 0.00000 -0.00896 -0.00957 0.00000
|
|
106 15G-2 -0.01228 0.00000 0.00251 0.00522 0.00000
|
|
107 15G+3 0.00000 -0.00955 0.00000 0.00000 0.00750
|
|
108 15G-3 0.00000 0.01038 0.00000 0.00000 -0.00226
|
|
109 15G+4 0.02180 0.00000 0.01009 0.02134 0.00000
|
|
110 15G-4 0.01560 0.00000 -0.00381 -0.00548 0.00000
|
|
111 3 H 1S -0.01280 0.00000 -0.01879 0.03523 0.00000
|
|
112 2S 0.29437 0.00000 0.63000 -0.58529 0.00000
|
|
113 3S 0.92327 0.00000 7.74304 -3.20884 0.00000
|
|
114 4S 0.39180 0.00000 1.06590 -0.23233 0.00000
|
|
115 5PX 0.00045 0.00000 -0.00366 0.00611 0.00000
|
|
116 5PY 0.02114 0.00000 0.00782 0.04042 0.00000
|
|
117 5PZ 0.00000 -0.01438 0.00000 0.00000 -0.06562
|
|
118 6PX 0.10125 0.00000 -0.00605 -0.16703 0.00000
|
|
119 6PY -0.25961 0.00000 -0.03762 -0.33957 0.00000
|
|
120 6PZ 0.00000 0.15069 0.00000 0.00000 0.65413
|
|
121 7PX 0.57159 0.00000 3.57861 -1.57861 0.00000
|
|
122 7PY 0.45798 0.00000 -0.85193 1.87492 0.00000
|
|
123 7PZ 0.00000 -0.92807 0.00000 0.00000 -1.53553
|
|
124 8D 0 -0.01271 0.00000 0.03522 0.01851 0.00000
|
|
125 8D+1 0.00000 0.00226 0.00000 0.00000 0.06368
|
|
126 8D-1 0.00000 -0.03189 0.00000 0.00000 -0.00359
|
|
127 8D+2 -0.00757 0.00000 -0.03176 0.00352 0.00000
|
|
128 8D-2 -0.01111 0.00000 0.02836 -0.05134 0.00000
|
|
129 9D 0 0.06234 0.00000 -0.51692 0.02753 0.00000
|
|
130 9D+1 0.00000 -0.07362 0.00000 0.00000 -0.84107
|
|
131 9D-1 0.00000 0.29850 0.00000 0.00000 0.09292
|
|
132 9D+2 0.28183 0.00000 0.58496 -0.12244 0.00000
|
|
133 9D-2 0.18075 0.00000 -0.42902 0.86253 0.00000
|
|
134 10F 0 0.00000 0.01251 0.00000 0.00000 0.05090
|
|
135 10F+1 0.00333 0.00000 -0.02164 0.02630 0.00000
|
|
136 10F-1 -0.01108 0.00000 0.01269 -0.01411 0.00000
|
|
137 10F+2 0.00000 -0.02260 0.00000 0.00000 -0.05955
|
|
138 10F-2 0.00000 -0.00380 0.00000 0.00000 0.01895
|
|
139 10F+3 0.03818 0.00000 0.02405 0.03010 0.00000
|
|
140 10F-3 0.01685 0.00000 -0.01724 0.05906 0.00000
|
|
141 4 H 1S -0.00597 0.00000 -0.02130 0.00325 0.00000
|
|
142 2S 0.47950 0.00000 -0.30687 -0.84772 0.00000
|
|
143 3S -0.45884 0.00000 3.67908 1.85127 0.00000
|
|
144 4S -0.12726 0.00000 0.25959 0.15909 0.00000
|
|
145 5PX 0.00404 0.00000 0.01553 0.01774 0.00000
|
|
146 5PY -0.02724 0.00000 -0.03269 0.03089 0.00000
|
|
147 5PZ 0.00000 0.04914 0.00000 0.00000 -0.03377
|
|
148 6PX -0.36219 0.00000 0.12403 0.30185 0.00000
|
|
149 6PY 0.40041 0.00000 0.19638 -0.35825 0.00000
|
|
150 6PZ 0.00000 -0.42169 0.00000 0.00000 0.25445
|
|
151 7PX 0.37491 0.00000 -2.12390 -1.35634 0.00000
|
|
152 7PY -1.10935 0.00000 0.60203 0.40110 0.00000
|
|
153 7PZ 0.00000 1.06261 0.00000 0.00000 -0.48421
|
|
154 8D 0 -0.01726 0.00000 0.02717 0.04227 0.00000
|
|
155 8D+1 0.00000 0.03131 0.00000 0.00000 -0.01292
|
|
156 8D-1 0.00000 -0.03921 0.00000 0.00000 0.04540
|
|
157 8D+2 0.00986 0.00000 -0.05038 -0.04390 0.00000
|
|
158 8D-2 -0.05822 0.00000 0.01807 -0.00462 0.00000
|
|
159 9D 0 0.12908 0.00000 -0.44294 -0.40014 0.00000
|
|
160 9D+1 0.00000 -0.59722 0.00000 0.00000 0.29164
|
|
161 9D-1 0.00000 0.45663 0.00000 0.00000 -0.47960
|
|
162 9D+2 0.07914 0.00000 0.83513 0.52768 0.00000
|
|
163 9D-2 0.68807 0.00000 -0.22208 0.19737 0.00000
|
|
164 10F 0 0.00000 -0.04379 0.00000 0.00000 0.01116
|
|
165 10F+1 -0.01538 0.00000 0.04424 0.03706 0.00000
|
|
166 10F-1 0.01691 0.00000 -0.00794 -0.00407 0.00000
|
|
167 10F+2 0.00000 0.03455 0.00000 0.00000 -0.03626
|
|
168 10F-2 0.00000 -0.03056 0.00000 0.00000 0.01436
|
|
169 10F+3 -0.03347 0.00000 -0.05707 -0.04417 0.00000
|
|
170 10F-3 -0.04843 0.00000 0.02412 0.01316 0.00000
|
|
171 5 H 1S 0.01203 -0.01607 0.00778 0.00485 -0.02091
|
|
172 2S -0.38627 0.50946 -0.17770 0.00144 0.42199
|
|
173 3S -1.71624 6.08385 -4.37515 -2.44862 2.11884
|
|
174 4S -0.12019 0.82151 -0.68391 -0.39965 -0.01836
|
|
175 5PX -0.00370 -0.00170 0.01599 -0.03748 0.02433
|
|
176 5PY 0.05844 0.00353 -0.01244 0.00357 -0.00116
|
|
177 5PZ -0.01700 -0.00770 -0.01124 0.00626 -0.01607
|
|
178 6PX 0.04845 0.03593 -0.18548 0.35935 -0.30692
|
|
179 6PY -0.52236 -0.02126 0.09061 -0.04129 0.01012
|
|
180 6PZ 0.20271 0.12227 0.02562 -0.13816 0.07243
|
|
181 7PX 0.60872 -1.01275 1.25174 -0.56964 0.26498
|
|
182 7PY 1.62244 -1.37727 0.48893 0.13931 -0.91440
|
|
183 7PZ 0.21797 -2.57774 1.67050 1.59145 -1.27760
|
|
184 8D 0 -0.02243 -0.02373 0.02756 0.05377 -0.01313
|
|
185 8D+1 0.00205 -0.04394 0.02017 -0.00625 0.03772
|
|
186 8D-1 0.03976 -0.02300 -0.00673 -0.00690 -0.03299
|
|
187 8D+2 -0.00562 0.01974 -0.00101 -0.02012 0.00085
|
|
188 8D-2 0.00582 -0.01632 0.04525 0.00088 0.00038
|
|
189 9D 0 0.22737 0.35290 -0.34431 -0.74501 0.25505
|
|
190 9D+1 -0.15111 0.57083 -0.33594 0.06561 -0.33271
|
|
191 9D-1 -0.50720 0.39775 -0.00923 0.05987 0.57042
|
|
192 9D+2 0.06748 -0.18000 -0.03815 0.20978 -0.16312
|
|
193 9D-2 -0.16322 0.25620 -0.48262 0.05839 0.06914
|
|
194 10F 0 -0.04233 -0.01162 -0.00281 0.05840 -0.01915
|
|
195 10F+1 0.00530 -0.01950 0.01693 0.00934 0.00219
|
|
196 10F-1 0.01713 -0.02178 0.00505 0.00802 -0.03165
|
|
197 10F+2 -0.01869 -0.00028 0.01776 -0.01935 0.04163
|
|
198 10F-2 0.02080 -0.02388 0.01838 -0.01004 -0.01039
|
|
199 10F+3 -0.01194 0.00383 0.00549 -0.00571 0.02153
|
|
200 10F-3 -0.00433 -0.00473 0.01012 -0.01093 0.00499
|
|
201 6 H 1S 0.01203 0.01607 0.00778 0.00485 0.02091
|
|
202 2S -0.38627 -0.50946 -0.17770 0.00144 -0.42199
|
|
203 3S -1.71624 -6.08385 -4.37515 -2.44862 -2.11884
|
|
204 4S -0.12019 -0.82151 -0.68391 -0.39965 0.01836
|
|
205 5PX -0.00370 0.00170 0.01599 -0.03748 -0.02433
|
|
206 5PY 0.05844 -0.00353 -0.01244 0.00357 0.00116
|
|
207 5PZ 0.01700 -0.00770 0.01124 -0.00626 -0.01607
|
|
208 6PX 0.04845 -0.03593 -0.18548 0.35935 0.30692
|
|
209 6PY -0.52236 0.02126 0.09061 -0.04129 -0.01012
|
|
210 6PZ -0.20271 0.12227 -0.02562 0.13816 0.07243
|
|
211 7PX 0.60872 1.01275 1.25174 -0.56964 -0.26498
|
|
212 7PY 1.62244 1.37727 0.48893 0.13931 0.91440
|
|
213 7PZ -0.21797 -2.57774 -1.67050 -1.59145 -1.27760
|
|
214 8D 0 -0.02243 0.02373 0.02756 0.05377 0.01313
|
|
215 8D+1 -0.00205 -0.04394 -0.02017 0.00625 0.03772
|
|
216 8D-1 -0.03976 -0.02300 0.00673 0.00690 -0.03299
|
|
217 8D+2 -0.00562 -0.01974 -0.00101 -0.02012 -0.00085
|
|
218 8D-2 0.00582 0.01632 0.04525 0.00088 -0.00038
|
|
219 9D 0 0.22737 -0.35290 -0.34431 -0.74501 -0.25505
|
|
220 9D+1 0.15111 0.57083 0.33594 -0.06561 -0.33271
|
|
221 9D-1 0.50720 0.39775 0.00923 -0.05987 0.57042
|
|
222 9D+2 0.06748 0.18000 -0.03815 0.20978 0.16312
|
|
223 9D-2 -0.16322 -0.25620 -0.48262 0.05839 -0.06914
|
|
224 10F 0 0.04233 -0.01162 0.00281 -0.05840 -0.01915
|
|
225 10F+1 0.00530 0.01950 0.01693 0.00934 -0.00219
|
|
226 10F-1 0.01713 0.02178 0.00505 0.00802 0.03165
|
|
227 10F+2 0.01869 -0.00028 -0.01776 0.01935 0.04163
|
|
228 10F-2 -0.02080 -0.02388 -0.01838 0.01004 -0.01039
|
|
229 10F+3 -0.01194 -0.00383 0.00549 -0.00571 -0.02153
|
|
230 10F-3 -0.00433 0.00473 0.01012 -0.01093 -0.00499
|
|
76 77 78 79 80
|
|
V V V V V
|
|
Eigenvalues -- 2.67245 2.81159 2.82623 2.82677 2.87817
|
|
1 1 C 1S 0.02497 0.02975 0.00000 0.04749 0.02724
|
|
2 2S -0.04941 -0.13360 0.00000 -0.18789 -0.07953
|
|
3 3S -0.88858 -1.91046 0.00000 -3.04829 -1.10622
|
|
4 4S 7.42480 7.40535 0.00000 14.73287 5.23800
|
|
5 5S 2.47470 1.98911 0.00000 5.87563 2.77013
|
|
6 6PX 0.03636 -0.00837 0.00000 0.00476 0.01012
|
|
7 6PY -0.07107 0.03829 0.00000 -0.04482 -0.00708
|
|
8 6PZ 0.00000 0.00000 0.02691 0.00000 0.00000
|
|
9 7PX 0.08572 0.00995 0.00000 -0.00344 -0.18036
|
|
10 7PY -0.22321 0.04542 0.00000 0.46666 0.40614
|
|
11 7PZ 0.00000 0.00000 -0.11772 0.00000 0.00000
|
|
12 8PX -2.60170 -1.65113 0.00000 -0.41068 -0.18080
|
|
13 8PY 3.92398 0.40343 0.00000 1.07923 -1.37218
|
|
14 8PZ 0.00000 0.00000 -1.04697 0.00000 0.00000
|
|
15 9PX -0.85319 -0.63835 0.00000 0.35960 -0.53394
|
|
16 9PY 1.41571 -0.33966 0.00000 0.20363 -0.14293
|
|
17 9PZ 0.00000 0.00000 -1.21345 0.00000 0.00000
|
|
18 10D 0 -0.01529 -0.05346 0.00000 0.01248 -0.03152
|
|
19 10D+1 0.00000 0.00000 -0.03026 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.03960 0.00000 0.00000
|
|
21 10D+2 0.05214 -0.03273 0.00000 -0.01945 0.04676
|
|
22 10D-2 0.02573 0.01302 0.00000 0.04573 -0.04835
|
|
23 11D 0 0.07697 0.40246 0.00000 0.08126 0.22077
|
|
24 11D+1 0.00000 0.00000 0.22077 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.25298 0.00000 0.00000
|
|
26 11D+2 -0.12871 0.28512 0.00000 0.41040 -0.42574
|
|
27 11D-2 -0.09221 -0.02505 0.00000 -0.33963 0.27260
|
|
28 12D 0 1.10211 0.47806 0.00000 -0.18001 -0.42671
|
|
29 12D+1 0.00000 0.00000 -0.20583 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.89684 0.00000 0.00000
|
|
31 12D+2 1.20273 -0.14027 0.00000 0.12831 -0.44291
|
|
32 12D-2 -1.94142 -1.04477 0.00000 0.01406 0.51317
|
|
33 13F 0 0.00000 0.00000 -0.02535 0.00000 0.00000
|
|
34 13F+1 0.01075 0.02473 0.00000 0.05125 0.01622
|
|
35 13F-1 0.01309 0.04862 0.00000 -0.00498 0.03549
|
|
36 13F+2 0.00000 0.00000 -0.00859 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00677 0.00000 0.00000
|
|
38 13F+3 -0.00514 -0.03287 0.00000 0.00969 -0.01954
|
|
39 13F-3 0.01131 -0.00242 0.00000 0.01606 -0.02018
|
|
40 14F 0 0.00000 0.00000 0.18520 0.00000 0.00000
|
|
41 14F+1 0.04919 0.75081 0.00000 1.04208 0.17577
|
|
42 14F-1 0.34014 -0.08865 0.00000 0.46147 0.41567
|
|
43 14F+2 0.00000 0.00000 -0.31936 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.37416 0.00000 0.00000
|
|
45 14F+3 0.05713 0.02726 0.00000 -0.51929 0.05204
|
|
46 14F-3 0.18817 0.28345 0.00000 0.96553 0.33594
|
|
47 15G 0 -0.00919 0.05607 0.00000 0.06548 0.01733
|
|
48 15G+1 0.00000 0.00000 -0.04118 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.02655 0.00000 0.00000
|
|
50 15G+2 -0.04405 0.01163 0.00000 0.08117 -0.02034
|
|
51 15G-2 0.01842 0.03889 0.00000 0.05435 -0.01684
|
|
52 15G+3 0.00000 0.00000 -0.03552 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.01005 0.00000 0.00000
|
|
54 15G+4 -0.03552 0.04429 0.00000 0.01411 0.07593
|
|
55 15G-4 -0.01397 -0.02141 0.00000 -0.03347 0.02465
|
|
56 2 O 1S -0.02700 -0.00123 0.00000 0.02268 0.01931
|
|
57 2S 0.06472 0.00150 0.00000 -0.03595 -0.02462
|
|
58 3S 0.26746 0.07782 0.00000 0.00199 0.03512
|
|
59 4S -1.16327 -1.49058 0.00000 -0.16730 0.36665
|
|
60 5S 0.15859 -1.64677 0.00000 0.03901 -0.87102
|
|
61 6PX 0.03166 0.07201 0.00000 -0.06310 -0.02418
|
|
62 6PY 0.01269 -0.04285 0.00000 -0.05770 -0.01639
|
|
63 6PZ 0.00000 0.00000 0.09834 0.00000 0.00000
|
|
64 7PX -0.03232 0.05660 0.00000 -0.20626 -0.09165
|
|
65 7PY 0.01026 0.00936 0.00000 -0.01462 -0.03980
|
|
66 7PZ 0.00000 0.00000 0.34499 0.00000 0.00000
|
|
67 8PX -0.85739 -0.41438 0.00000 0.85246 1.03572
|
|
68 8PY 0.58935 -0.39878 0.00000 -1.95942 -0.41810
|
|
69 8PZ 0.00000 0.00000 0.46249 0.00000 0.00000
|
|
70 9PX -0.92901 -0.02981 0.00000 0.42961 0.58369
|
|
71 9PY 0.80994 0.18695 0.00000 -0.72679 -0.73098
|
|
72 9PZ 0.00000 0.00000 0.55596 0.00000 0.00000
|
|
73 10D 0 0.00000 -0.00807 0.00000 -0.00552 -0.00852
|
|
74 10D+1 0.00000 0.00000 -0.01268 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00049 0.00000 0.00000
|
|
76 10D+2 0.00726 -0.00003 0.00000 -0.02195 -0.02162
|
|
77 10D-2 -0.00581 0.00121 0.00000 0.01024 -0.01027
|
|
78 11D 0 0.07869 0.06144 0.00000 -0.03586 -0.02736
|
|
79 11D+1 0.00000 0.00000 -0.00437 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 -0.03000 0.00000 0.00000
|
|
81 11D+2 -0.09586 -0.13730 0.00000 0.09377 0.09249
|
|
82 11D-2 0.09322 0.05979 0.00000 -0.01542 -0.07780
|
|
83 12D 0 0.08949 -0.43154 0.00000 0.00540 0.18461
|
|
84 12D+1 0.00000 0.00000 1.30374 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 -0.72099 0.00000 0.00000
|
|
86 12D+2 0.18653 0.62444 0.00000 0.01716 0.73360
|
|
87 12D-2 -0.13859 -0.13029 0.00000 -0.68885 0.82484
|
|
88 13F 0 0.00000 0.00000 0.00869 0.00000 0.00000
|
|
89 13F+1 0.00092 0.00970 0.00000 -0.00852 -0.00332
|
|
90 13F-1 0.00257 -0.01125 0.00000 -0.00465 -0.01420
|
|
91 13F+2 0.00000 0.00000 -0.00357 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00414 0.00000 0.00000
|
|
93 13F+3 -0.01301 -0.01064 0.00000 0.00114 0.00276
|
|
94 13F-3 0.00549 0.00976 0.00000 -0.01073 -0.02045
|
|
95 14F 0 0.00000 0.00000 -0.17941 0.00000 0.00000
|
|
96 14F+1 0.02838 -0.07986 0.00000 0.03627 0.00656
|
|
97 14F-1 -0.05856 0.14006 0.00000 0.12537 0.14611
|
|
98 14F+2 0.00000 0.00000 0.13827 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 -0.12666 0.00000 0.00000
|
|
100 14F+3 0.09814 0.05102 0.00000 -0.06632 0.11536
|
|
101 14F-3 -0.00363 -0.09198 0.00000 0.06388 0.25708
|
|
102 15G 0 0.00185 0.00932 0.00000 -0.00136 -0.00797
|
|
103 15G+1 0.00000 0.00000 -0.03581 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.01330 0.00000 0.00000
|
|
105 15G+2 -0.00546 -0.01159 0.00000 0.00058 -0.01088
|
|
106 15G-2 0.00409 0.00521 0.00000 0.01055 -0.01218
|
|
107 15G+3 0.00000 0.00000 0.01649 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 -0.02702 0.00000 0.00000
|
|
109 15G+4 0.00482 0.00598 0.00000 -0.02793 0.02025
|
|
110 15G-4 -0.00580 -0.01702 0.00000 -0.00418 0.01509
|
|
111 3 H 1S 0.01645 0.02643 0.00000 0.05697 0.01301
|
|
112 2S -0.27510 -0.59755 0.00000 -1.00771 0.03378
|
|
113 3S -5.67007 -3.29948 0.00000 -5.33956 -1.10396
|
|
114 4S -1.13226 -0.55254 0.00000 -0.47920 -0.77139
|
|
115 5PX -0.00569 0.03612 0.00000 0.01264 -0.01842
|
|
116 5PY -0.01527 0.05409 0.00000 -0.04581 0.03553
|
|
117 5PZ 0.00000 0.00000 -0.00190 0.00000 0.00000
|
|
118 6PX 0.16181 -0.51976 0.00000 -0.46182 0.29287
|
|
119 6PY 0.16695 -0.39291 0.00000 0.47464 -0.34368
|
|
120 6PZ 0.00000 0.00000 -0.03270 0.00000 0.00000
|
|
121 7PX -2.90891 -1.31121 0.00000 -2.66551 -0.66483
|
|
122 7PY -0.47033 0.57951 0.00000 0.48078 1.00286
|
|
123 7PZ 0.00000 0.00000 0.70553 0.00000 0.00000
|
|
124 8D 0 0.01287 -0.02971 0.00000 -0.01634 -0.04534
|
|
125 8D+1 0.00000 0.00000 -0.02512 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 -0.00973 0.00000 0.00000
|
|
127 8D+2 0.08357 -0.03272 0.00000 0.01104 0.00171
|
|
128 8D-2 0.00601 -0.00453 0.00000 0.01028 -0.05487
|
|
129 9D 0 -0.04017 0.43550 0.00000 0.45125 0.40597
|
|
130 9D+1 0.00000 0.00000 0.43075 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.05197 0.00000 0.00000
|
|
132 9D+2 -0.99770 0.07234 0.00000 -0.59610 0.10671
|
|
133 9D-2 -0.12125 0.17868 0.00000 0.13987 0.61405
|
|
134 10F 0 0.00000 0.00000 -0.00816 0.00000 0.00000
|
|
135 10F+1 0.00088 0.00580 0.00000 0.03653 -0.00640
|
|
136 10F-1 0.00604 -0.00535 0.00000 0.01231 -0.01033
|
|
137 10F+2 0.00000 0.00000 0.02791 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 -0.00750 0.00000 0.00000
|
|
139 10F+3 -0.04384 0.00125 0.00000 -0.02853 0.02158
|
|
140 10F-3 -0.01521 0.01359 0.00000 0.02493 0.02540
|
|
141 4 H 1S -0.01910 -0.01965 0.00000 0.01266 0.02904
|
|
142 2S -0.17049 -0.85115 0.00000 -0.06328 0.26013
|
|
143 3S 2.31523 1.56381 0.00000 -2.38507 -1.87094
|
|
144 4S 0.67223 0.40018 0.00000 -0.20130 -0.49071
|
|
145 5PX 0.00695 0.00229 0.00000 -0.03016 0.01010
|
|
146 5PY -0.00340 0.05351 0.00000 -0.03362 0.01592
|
|
147 5PZ 0.00000 0.00000 0.08957 0.00000 0.00000
|
|
148 6PX 0.12039 0.46241 0.00000 0.28746 -0.28707
|
|
149 6PY -0.03579 -0.63840 0.00000 0.23957 -0.05477
|
|
150 6PZ 0.00000 0.00000 -0.72537 0.00000 0.00000
|
|
151 7PX -1.69578 -1.65969 0.00000 1.31404 1.22784
|
|
152 7PY 0.37376 0.74887 0.00000 0.01874 -1.38856
|
|
153 7PZ 0.00000 0.00000 -1.05419 0.00000 0.00000
|
|
154 8D 0 0.03943 0.04320 0.00000 -0.01153 -0.03269
|
|
155 8D+1 0.00000 0.00000 -0.09724 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00000 0.01158 0.00000 0.00000
|
|
157 8D+2 -0.01757 -0.04374 0.00000 0.02559 -0.00863
|
|
158 8D-2 0.02840 0.03381 0.00000 0.03483 -0.05904
|
|
159 9D 0 -0.56068 -0.49769 0.00000 0.26311 0.45760
|
|
160 9D+1 0.00000 0.00000 1.52592 0.00000 0.00000
|
|
161 9D-1 0.00000 0.00000 -0.34742 0.00000 0.00000
|
|
162 9D+2 0.52968 0.50217 0.00000 -0.70579 0.26787
|
|
163 9D-2 -0.37397 -0.38401 0.00000 -0.36174 1.10885
|
|
164 10F 0 0.00000 0.00000 0.05259 0.00000 0.00000
|
|
165 10F+1 0.04481 0.04086 0.00000 -0.02004 -0.01984
|
|
166 10F-1 -0.01210 -0.00452 0.00000 -0.00058 0.03275
|
|
167 10F+2 0.00000 0.00000 -0.05305 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.04355 0.00000 0.00000
|
|
169 10F+3 -0.04714 -0.02232 0.00000 0.06172 -0.04368
|
|
170 10F-3 0.03249 0.05286 0.00000 0.00056 -0.06368
|
|
171 5 H 1S 0.01615 0.01657 0.00356 0.04835 0.01634
|
|
172 2S -0.23848 -0.19409 -0.19163 -0.67990 -0.18071
|
|
173 3S -2.13311 -1.96520 1.25185 -4.55727 -1.45857
|
|
174 4S -0.38732 -0.00931 0.69762 -0.91754 -0.04230
|
|
175 5PX 0.01851 0.01062 -0.03141 -0.01511 0.03496
|
|
176 5PY -0.00223 0.01002 -0.01825 -0.00058 -0.05444
|
|
177 5PZ -0.00923 -0.04293 0.01534 0.00469 -0.01218
|
|
178 6PX -0.19890 -0.05144 0.34340 0.21057 -0.27863
|
|
179 6PY 0.04913 -0.04517 0.21626 0.03043 0.47949
|
|
180 6PZ 0.10853 0.53960 0.00457 0.09625 0.15610
|
|
181 7PX 1.43990 1.01296 -0.47763 0.67310 0.81492
|
|
182 7PY 0.50780 1.15818 -0.44022 1.36220 -0.20716
|
|
183 7PZ 0.44370 0.02864 -0.19715 2.03358 0.56875
|
|
184 8D 0 -0.00984 -0.05370 0.02028 0.01182 -0.00576
|
|
185 8D+1 0.02218 0.02132 -0.02654 0.01493 0.01944
|
|
186 8D-1 0.02467 -0.01266 -0.04745 0.02293 -0.01176
|
|
187 8D+2 0.05246 -0.02956 0.00143 -0.04119 0.02770
|
|
188 8D-2 -0.01125 -0.00451 0.00819 0.02886 0.01634
|
|
189 9D 0 0.05740 0.51572 -0.27907 -0.24604 0.00957
|
|
190 9D+1 -0.39327 -0.35339 0.14430 -0.29960 -0.33519
|
|
191 9D-1 -0.23214 -0.15688 0.48852 -0.54779 0.02123
|
|
192 9D+2 -0.58265 0.34781 -0.08767 0.47296 -0.31987
|
|
193 9D-2 0.06165 -0.11683 -0.09647 -0.43494 -0.25456
|
|
194 10F 0 -0.01604 -0.03203 0.00961 -0.00950 -0.00774
|
|
195 10F+1 0.01921 0.00877 0.01291 0.00482 0.01988
|
|
196 10F-1 -0.00116 0.01817 -0.00157 0.03120 -0.00013
|
|
197 10F+2 0.02751 -0.01149 0.00947 -0.02426 0.00430
|
|
198 10F-2 0.00612 0.03040 -0.00760 0.01899 0.00979
|
|
199 10F+3 0.00548 -0.02010 0.00108 -0.02254 0.00686
|
|
200 10F-3 0.00693 0.01466 0.00476 0.00899 0.02347
|
|
201 6 H 1S 0.01615 0.01657 -0.00356 0.04835 0.01634
|
|
202 2S -0.23848 -0.19409 0.19163 -0.67990 -0.18071
|
|
203 3S -2.13311 -1.96520 -1.25185 -4.55727 -1.45857
|
|
204 4S -0.38732 -0.00931 -0.69762 -0.91754 -0.04230
|
|
205 5PX 0.01851 0.01062 0.03141 -0.01511 0.03496
|
|
206 5PY -0.00223 0.01002 0.01825 -0.00058 -0.05444
|
|
207 5PZ 0.00923 0.04293 0.01534 -0.00469 0.01218
|
|
208 6PX -0.19890 -0.05144 -0.34340 0.21057 -0.27863
|
|
209 6PY 0.04913 -0.04517 -0.21626 0.03043 0.47949
|
|
210 6PZ -0.10853 -0.53960 0.00457 -0.09625 -0.15610
|
|
211 7PX 1.43990 1.01296 0.47763 0.67310 0.81492
|
|
212 7PY 0.50780 1.15818 0.44022 1.36220 -0.20716
|
|
213 7PZ -0.44370 -0.02864 -0.19715 -2.03358 -0.56875
|
|
214 8D 0 -0.00984 -0.05370 -0.02028 0.01182 -0.00576
|
|
215 8D+1 -0.02218 -0.02132 -0.02654 -0.01493 -0.01944
|
|
216 8D-1 -0.02467 0.01266 -0.04745 -0.02293 0.01176
|
|
217 8D+2 0.05246 -0.02956 -0.00143 -0.04119 0.02770
|
|
218 8D-2 -0.01125 -0.00451 -0.00819 0.02886 0.01634
|
|
219 9D 0 0.05740 0.51572 0.27907 -0.24604 0.00957
|
|
220 9D+1 0.39327 0.35339 0.14430 0.29960 0.33519
|
|
221 9D-1 0.23214 0.15688 0.48852 0.54779 -0.02123
|
|
222 9D+2 -0.58265 0.34781 0.08767 0.47296 -0.31987
|
|
223 9D-2 0.06165 -0.11683 0.09647 -0.43494 -0.25456
|
|
224 10F 0 0.01604 0.03203 0.00961 0.00950 0.00774
|
|
225 10F+1 0.01921 0.00877 -0.01291 0.00482 0.01988
|
|
226 10F-1 -0.00116 0.01817 0.00157 0.03120 -0.00013
|
|
227 10F+2 -0.02751 0.01149 0.00947 0.02426 -0.00430
|
|
228 10F-2 -0.00612 -0.03040 -0.00760 -0.01899 -0.00979
|
|
229 10F+3 0.00548 -0.02010 -0.00108 -0.02254 0.00686
|
|
230 10F-3 0.00693 0.01466 -0.00476 0.00899 0.02347
|
|
81 82 83 84 85
|
|
V V V V V
|
|
Eigenvalues -- 2.93794 2.97458 3.02736 3.08090 3.12239
|
|
1 1 C 1S 0.00000 0.01307 0.00000 -0.01947 0.00000
|
|
2 2S 0.00000 -0.03486 0.00000 0.07794 0.00000
|
|
3 3S 0.00000 -0.09784 0.00000 1.28076 0.00000
|
|
4 4S 0.00000 -0.43433 0.00000 -5.50119 0.00000
|
|
5 5S 0.00000 0.03589 0.00000 -3.18039 0.00000
|
|
6 6PX 0.00000 0.01797 0.00000 -0.01356 0.00000
|
|
7 6PY 0.00000 0.03405 0.00000 -0.02392 0.00000
|
|
8 6PZ -0.01691 0.00000 0.02506 0.00000 -0.00761
|
|
9 7PX 0.00000 -0.10856 0.00000 -0.04263 0.00000
|
|
10 7PY 0.00000 0.14929 0.00000 -0.49674 0.00000
|
|
11 7PZ 0.09047 0.00000 -0.19957 0.00000 0.05485
|
|
12 8PX 0.00000 -0.38097 0.00000 -1.19232 0.00000
|
|
13 8PY 0.00000 1.94978 0.00000 2.70483 0.00000
|
|
14 8PZ -1.21433 0.00000 3.10258 0.00000 -0.35038
|
|
15 9PX 0.00000 0.50768 0.00000 -0.33872 0.00000
|
|
16 9PY 0.00000 0.17464 0.00000 0.47872 0.00000
|
|
17 9PZ 0.40160 0.00000 0.77843 0.00000 -0.10396
|
|
18 10D 0 0.00000 -0.00901 0.00000 -0.03723 0.00000
|
|
19 10D+1 -0.01472 0.00000 0.03364 0.00000 -0.00507
|
|
20 10D-1 0.06397 0.00000 -0.00849 0.00000 0.00721
|
|
21 10D+2 0.00000 -0.03012 0.00000 -0.01135 0.00000
|
|
22 10D-2 0.00000 -0.03759 0.00000 0.05305 0.00000
|
|
23 11D 0 0.00000 0.02533 0.00000 0.42351 0.00000
|
|
24 11D+1 0.06830 0.00000 -0.24799 0.00000 0.00689
|
|
25 11D-1 -0.53769 0.00000 -0.05019 0.00000 -0.04286
|
|
26 11D+2 0.00000 0.30632 0.00000 0.24801 0.00000
|
|
27 11D-2 0.00000 0.21409 0.00000 -0.56987 0.00000
|
|
28 12D 0 0.00000 -0.86847 0.00000 0.99825 0.00000
|
|
29 12D+1 0.22773 0.00000 -0.81151 0.00000 0.17490
|
|
30 12D-1 -0.65247 0.00000 0.31504 0.00000 -0.51118
|
|
31 12D+2 0.00000 0.96697 0.00000 0.72550 0.00000
|
|
32 12D-2 0.00000 -1.86804 0.00000 -1.71053 0.00000
|
|
33 13F 0 0.00336 0.00000 0.00137 0.00000 0.04725
|
|
34 13F+1 0.00000 0.02053 0.00000 -0.00380 0.00000
|
|
35 13F-1 0.00000 -0.00499 0.00000 0.02614 0.00000
|
|
36 13F+2 0.04054 0.00000 0.02506 0.00000 -0.02635
|
|
37 13F-2 0.01836 0.00000 -0.07321 0.00000 0.00275
|
|
38 13F+3 0.00000 0.02348 0.00000 0.06432 0.00000
|
|
39 13F-3 0.00000 0.00627 0.00000 -0.02626 0.00000
|
|
40 14F 0 0.16552 0.00000 0.25375 0.00000 0.43788
|
|
41 14F+1 0.00000 -0.15943 0.00000 -0.51710 0.00000
|
|
42 14F-1 0.00000 0.04742 0.00000 -0.91671 0.00000
|
|
43 14F+2 -0.51659 0.00000 -0.14479 0.00000 -0.57917
|
|
44 14F-2 -0.64060 0.00000 0.63162 0.00000 -0.10974
|
|
45 14F+3 0.00000 -0.73571 0.00000 -1.00541 0.00000
|
|
46 14F-3 0.00000 -0.35013 0.00000 -0.04603 0.00000
|
|
47 15G 0 0.00000 -0.05024 0.00000 0.04375 0.00000
|
|
48 15G+1 0.00517 0.00000 0.10832 0.00000 -0.01964
|
|
49 15G-1 -0.00227 0.00000 0.04948 0.00000 0.13313
|
|
50 15G+2 0.00000 -0.03845 0.00000 -0.04930 0.00000
|
|
51 15G-2 0.00000 0.02612 0.00000 -0.00260 0.00000
|
|
52 15G+3 0.09480 0.00000 -0.03046 0.00000 0.04300
|
|
53 15G-3 -0.00724 0.00000 0.00711 0.00000 -0.14820
|
|
54 15G+4 0.00000 0.02298 0.00000 -0.05791 0.00000
|
|
55 15G-4 0.00000 0.05093 0.00000 -0.00131 0.00000
|
|
56 2 O 1S 0.00000 -0.01456 0.00000 -0.04288 0.00000
|
|
57 2S 0.00000 0.02993 0.00000 0.07385 0.00000
|
|
58 3S 0.00000 0.00945 0.00000 -0.15285 0.00000
|
|
59 4S 0.00000 -0.34175 0.00000 1.52865 0.00000
|
|
60 5S 0.00000 5.53051 0.00000 9.08027 0.00000
|
|
61 6PX 0.00000 -0.03856 0.00000 -0.08671 0.00000
|
|
62 6PY 0.00000 -0.03878 0.00000 0.01543 0.00000
|
|
63 6PZ -0.08449 0.00000 0.00020 0.00000 0.00831
|
|
64 7PX 0.00000 -0.34719 0.00000 -0.51089 0.00000
|
|
65 7PY 0.00000 -0.17275 0.00000 -0.16382 0.00000
|
|
66 7PZ -0.54257 0.00000 -0.03426 0.00000 0.02946
|
|
67 8PX 0.00000 0.97668 0.00000 2.10679 0.00000
|
|
68 8PY 0.00000 0.26045 0.00000 1.00681 0.00000
|
|
69 8PZ 1.38017 0.00000 0.30788 0.00000 0.15236
|
|
70 9PX 0.00000 -0.30097 0.00000 1.11842 0.00000
|
|
71 9PY 0.00000 1.58684 0.00000 0.89464 0.00000
|
|
72 9PZ -0.43662 0.00000 -0.28080 0.00000 0.05586
|
|
73 10D 0 0.00000 0.00080 0.00000 0.01109 0.00000
|
|
74 10D+1 -0.01749 0.00000 0.00789 0.00000 -0.00400
|
|
75 10D-1 -0.00023 0.00000 -0.00743 0.00000 -0.00073
|
|
76 10D+2 0.00000 -0.01682 0.00000 -0.00501 0.00000
|
|
77 10D-2 0.00000 -0.01341 0.00000 -0.00468 0.00000
|
|
78 11D 0 0.00000 -0.04928 0.00000 -0.04701 0.00000
|
|
79 11D+1 0.01968 0.00000 -0.05562 0.00000 0.00981
|
|
80 11D-1 0.10456 0.00000 0.02819 0.00000 0.03489
|
|
81 11D+2 0.00000 0.05364 0.00000 0.09674 0.00000
|
|
82 11D-2 0.00000 0.05895 0.00000 0.11715 0.00000
|
|
83 12D 0 0.00000 -0.84001 0.00000 -1.22356 0.00000
|
|
84 12D+1 0.63696 0.00000 0.78354 0.00000 0.39527
|
|
85 12D-1 -0.45535 0.00000 -0.67538 0.00000 -0.28493
|
|
86 12D+2 0.00000 -0.62463 0.00000 0.23308 0.00000
|
|
87 12D-2 0.00000 -1.59052 0.00000 -1.62550 0.00000
|
|
88 13F 0 -0.01400 0.00000 -0.01267 0.00000 0.00259
|
|
89 13F+1 0.00000 -0.00200 0.00000 -0.00451 0.00000
|
|
90 13F-1 0.00000 0.00312 0.00000 0.00376 0.00000
|
|
91 13F+2 -0.01077 0.00000 0.00406 0.00000 -0.00430
|
|
92 13F-2 0.00474 0.00000 0.01598 0.00000 0.00659
|
|
93 13F+3 0.00000 -0.00312 0.00000 -0.01748 0.00000
|
|
94 13F-3 0.00000 0.00252 0.00000 0.01568 0.00000
|
|
95 14F 0 0.04092 0.00000 0.08608 0.00000 -0.05593
|
|
96 14F+1 0.00000 -0.02766 0.00000 -0.06122 0.00000
|
|
97 14F-1 0.00000 -0.03114 0.00000 -0.00702 0.00000
|
|
98 14F+2 0.14614 0.00000 -0.02762 0.00000 0.05389
|
|
99 14F-2 -0.06728 0.00000 -0.20586 0.00000 -0.08473
|
|
100 14F+3 0.00000 0.08722 0.00000 0.20226 0.00000
|
|
101 14F-3 0.00000 -0.05012 0.00000 -0.28725 0.00000
|
|
102 15G 0 0.00000 0.01285 0.00000 0.01934 0.00000
|
|
103 15G+1 -0.02718 0.00000 -0.01484 0.00000 -0.01072
|
|
104 15G-1 0.01687 0.00000 0.01133 0.00000 0.00402
|
|
105 15G+2 0.00000 -0.00547 0.00000 -0.00519 0.00000
|
|
106 15G-2 0.00000 0.01703 0.00000 0.01842 0.00000
|
|
107 15G+3 0.01946 0.00000 0.00575 0.00000 0.00685
|
|
108 15G-3 -0.01767 0.00000 -0.01061 0.00000 -0.00496
|
|
109 15G+4 0.00000 -0.00325 0.00000 0.01612 0.00000
|
|
110 15G-4 0.00000 -0.00768 0.00000 -0.01192 0.00000
|
|
111 3 H 1S 0.00000 0.00156 0.00000 0.01752 0.00000
|
|
112 2S 0.00000 0.11886 0.00000 -0.47730 0.00000
|
|
113 3S 0.00000 -3.00880 0.00000 -0.02757 0.00000
|
|
114 4S 0.00000 0.13581 0.00000 -0.02035 0.00000
|
|
115 5PX 0.00000 -0.00473 0.00000 -0.03471 0.00000
|
|
116 5PY 0.00000 -0.01394 0.00000 -0.00453 0.00000
|
|
117 5PZ -0.04512 0.00000 -0.05123 0.00000 0.00572
|
|
118 6PX 0.00000 0.09908 0.00000 0.19130 0.00000
|
|
119 6PY 0.00000 0.14774 0.00000 0.12430 0.00000
|
|
120 6PZ 0.35684 0.00000 0.47399 0.00000 0.04082
|
|
121 7PX 0.00000 -1.09821 0.00000 -0.25389 0.00000
|
|
122 7PY 0.00000 0.30550 0.00000 -0.87868 0.00000
|
|
123 7PZ 0.21741 0.00000 -1.46800 0.00000 1.23058
|
|
124 8D 0 0.00000 -0.02534 0.00000 0.04969 0.00000
|
|
125 8D+1 0.00892 0.00000 0.05656 0.00000 -0.07926
|
|
126 8D-1 0.07018 0.00000 -0.05834 0.00000 0.00138
|
|
127 8D+2 0.00000 -0.00871 0.00000 0.03353 0.00000
|
|
128 8D-2 0.00000 -0.00434 0.00000 0.02023 0.00000
|
|
129 9D 0 0.00000 0.28283 0.00000 -0.50131 0.00000
|
|
130 9D+1 0.11167 0.00000 -0.69731 0.00000 1.23996
|
|
131 9D-1 -0.76009 0.00000 0.61190 0.00000 -0.13788
|
|
132 9D+2 0.00000 0.24869 0.00000 -0.35805 0.00000
|
|
133 9D-2 0.00000 0.31668 0.00000 -0.27743 0.00000
|
|
134 10F 0 -0.01573 0.00000 0.01403 0.00000 -0.03495
|
|
135 10F+1 0.00000 -0.00246 0.00000 -0.01337 0.00000
|
|
136 10F-1 0.00000 -0.00102 0.00000 -0.00228 0.00000
|
|
137 10F+2 0.01930 0.00000 -0.02605 0.00000 0.01970
|
|
138 10F-2 -0.01605 0.00000 0.02939 0.00000 -0.03459
|
|
139 10F+3 0.00000 0.01801 0.00000 -0.00892 0.00000
|
|
140 10F-3 0.00000 0.04250 0.00000 -0.02466 0.00000
|
|
141 4 H 1S 0.00000 0.00896 0.00000 0.05106 0.00000
|
|
142 2S 0.00000 -0.25863 0.00000 -1.23271 0.00000
|
|
143 3S 0.00000 -3.21926 0.00000 -5.35220 0.00000
|
|
144 4S 0.00000 0.02180 0.00000 -0.11098 0.00000
|
|
145 5PX 0.00000 -0.06263 0.00000 -0.01377 0.00000
|
|
146 5PY 0.00000 -0.14349 0.00000 -0.03343 0.00000
|
|
147 5PZ 0.08299 0.00000 0.08132 0.00000 0.02283
|
|
148 6PX 0.00000 0.90664 0.00000 0.85449 0.00000
|
|
149 6PY 0.00000 1.10837 0.00000 0.10918 0.00000
|
|
150 6PZ -0.74387 0.00000 -0.67997 0.00000 -0.22548
|
|
151 7PX 0.00000 0.67798 0.00000 2.15690 0.00000
|
|
152 7PY 0.00000 -1.54138 0.00000 -0.86561 0.00000
|
|
153 7PZ -0.35244 0.00000 -0.00180 0.00000 -0.36386
|
|
154 8D 0 0.00000 -0.03055 0.00000 0.02092 0.00000
|
|
155 8D+1 -0.03541 0.00000 -0.03441 0.00000 -0.01629
|
|
156 8D-1 0.02198 0.00000 -0.04202 0.00000 0.00789
|
|
157 8D+2 0.00000 -0.06870 0.00000 -0.03782 0.00000
|
|
158 8D-2 0.00000 0.05923 0.00000 0.02107 0.00000
|
|
159 9D 0 0.00000 0.44266 0.00000 0.17827 0.00000
|
|
160 9D+1 0.87848 0.00000 0.54658 0.00000 0.40403
|
|
161 9D-1 -0.32968 0.00000 0.38780 0.00000 -0.17677
|
|
162 9D+2 0.00000 0.36626 0.00000 -0.24983 0.00000
|
|
163 9D-2 0.00000 -0.48364 0.00000 0.21729 0.00000
|
|
164 10F 0 0.05518 0.00000 0.02977 0.00000 0.01376
|
|
165 10F+1 0.00000 0.00776 0.00000 0.00805 0.00000
|
|
166 10F-1 0.00000 -0.00627 0.00000 0.01271 0.00000
|
|
167 10F+2 -0.05951 0.00000 -0.00398 0.00000 -0.02702
|
|
168 10F-2 0.03284 0.00000 0.01183 0.00000 0.00996
|
|
169 10F+3 0.00000 -0.01010 0.00000 0.00754 0.00000
|
|
170 10F-3 0.00000 -0.02218 0.00000 -0.02134 0.00000
|
|
171 5 H 1S -0.01585 -0.00271 0.02286 -0.03284 -0.00458
|
|
172 2S 0.44068 0.06931 -0.51300 0.38857 0.11213
|
|
173 3S 0.66158 0.15271 -0.82135 1.45496 0.18802
|
|
174 4S -0.13921 -0.09588 -0.50632 0.47672 0.08095
|
|
175 5PX -0.03958 -0.02683 0.00548 0.00622 -0.00034
|
|
176 5PY 0.01733 0.01843 0.03720 0.01809 0.00986
|
|
177 5PZ 0.00931 -0.01380 0.01175 -0.02856 -0.00901
|
|
178 6PX 0.26227 0.28829 0.00113 -0.13389 0.07769
|
|
179 6PY -0.20925 -0.12946 -0.26422 -0.23510 -0.08176
|
|
180 6PZ -0.19628 0.15764 0.02055 0.18650 0.01490
|
|
181 7PX -0.42381 -0.46491 0.82065 0.30736 0.65671
|
|
182 7PY 0.44574 0.06381 0.46883 0.02775 0.22585
|
|
183 7PZ -0.40673 0.09536 -0.05756 -1.27696 -0.52937
|
|
184 8D 0 -0.00435 -0.00402 -0.03430 -0.02517 -0.05705
|
|
185 8D+1 -0.00052 -0.00287 -0.00468 0.00112 0.04072
|
|
186 8D-1 0.02959 -0.00036 0.00009 -0.03444 0.00536
|
|
187 8D+2 -0.04201 -0.00429 -0.00392 -0.00950 0.02229
|
|
188 8D-2 -0.00116 -0.04572 0.04537 0.04620 0.00683
|
|
189 9D 0 0.24633 -0.08017 0.43409 0.38363 0.83603
|
|
190 9D+1 0.08849 -0.06267 -0.07459 -0.00608 -0.59180
|
|
191 9D-1 -0.29469 0.02617 -0.00555 0.47083 0.01337
|
|
192 9D+2 0.44436 -0.03888 -0.03682 0.04461 -0.36093
|
|
193 9D-2 -0.04054 0.47293 -0.52242 -0.43555 -0.20342
|
|
194 10F 0 -0.01704 0.01644 -0.01711 -0.01819 -0.01654
|
|
195 10F+1 -0.01207 0.00904 -0.01961 0.00074 0.00342
|
|
196 10F-1 0.00923 0.00024 -0.02970 -0.01763 -0.01906
|
|
197 10F+2 -0.01783 -0.00198 0.00875 0.00852 0.01472
|
|
198 10F-2 0.00791 -0.00064 0.01264 0.00679 0.02063
|
|
199 10F+3 -0.00611 0.00288 0.01222 -0.00351 -0.01257
|
|
200 10F-3 0.00404 -0.00728 -0.00157 0.00328 0.01746
|
|
201 6 H 1S 0.01585 -0.00271 -0.02286 -0.03284 0.00458
|
|
202 2S -0.44068 0.06931 0.51300 0.38857 -0.11213
|
|
203 3S -0.66158 0.15271 0.82135 1.45496 -0.18802
|
|
204 4S 0.13921 -0.09588 0.50632 0.47672 -0.08095
|
|
205 5PX 0.03958 -0.02683 -0.00548 0.00622 0.00034
|
|
206 5PY -0.01733 0.01843 -0.03720 0.01809 -0.00986
|
|
207 5PZ 0.00931 0.01380 0.01175 0.02856 -0.00901
|
|
208 6PX -0.26227 0.28829 -0.00113 -0.13389 -0.07769
|
|
209 6PY 0.20925 -0.12946 0.26422 -0.23510 0.08176
|
|
210 6PZ -0.19628 -0.15764 0.02055 -0.18650 0.01490
|
|
211 7PX 0.42381 -0.46491 -0.82065 0.30736 -0.65671
|
|
212 7PY -0.44574 0.06381 -0.46883 0.02775 -0.22585
|
|
213 7PZ -0.40673 -0.09536 -0.05756 1.27696 -0.52937
|
|
214 8D 0 0.00435 -0.00402 0.03430 -0.02517 0.05705
|
|
215 8D+1 -0.00052 0.00287 -0.00468 -0.00112 0.04072
|
|
216 8D-1 0.02959 0.00036 0.00009 0.03444 0.00536
|
|
217 8D+2 0.04201 -0.00429 0.00392 -0.00950 -0.02229
|
|
218 8D-2 0.00116 -0.04572 -0.04537 0.04620 -0.00683
|
|
219 9D 0 -0.24633 -0.08017 -0.43409 0.38363 -0.83603
|
|
220 9D+1 0.08849 0.06267 -0.07459 0.00608 -0.59180
|
|
221 9D-1 -0.29469 -0.02617 -0.00555 -0.47083 0.01337
|
|
222 9D+2 -0.44436 -0.03888 0.03682 0.04461 0.36093
|
|
223 9D-2 0.04054 0.47293 0.52242 -0.43555 0.20342
|
|
224 10F 0 -0.01704 -0.01644 -0.01711 0.01819 -0.01654
|
|
225 10F+1 0.01207 0.00904 0.01961 0.00074 -0.00342
|
|
226 10F-1 -0.00923 0.00024 0.02970 -0.01763 0.01906
|
|
227 10F+2 -0.01783 0.00198 0.00875 -0.00852 0.01472
|
|
228 10F-2 0.00791 0.00064 0.01264 -0.00679 0.02063
|
|
229 10F+3 0.00611 0.00288 -0.01222 -0.00351 0.01257
|
|
230 10F-3 -0.00404 -0.00728 0.00157 0.00328 -0.01746
|
|
86 87 88 89 90
|
|
V V V V V
|
|
Eigenvalues -- 3.16266 3.21838 3.27875 3.32211 3.38655
|
|
1 1 C 1S -0.00359 -0.02147 0.00000 -0.01214 0.01373
|
|
2 2S -0.01903 0.05882 0.00000 0.01294 -0.28127
|
|
3 3S -0.25062 0.79050 0.00000 0.36637 -5.51896
|
|
4 4S 0.56085 -2.50150 0.00000 -1.98172 18.18949
|
|
5 5S 0.20466 -1.77178 0.00000 -2.00198 5.79478
|
|
6 6PX 0.01530 -0.00380 0.00000 0.09116 -0.00139
|
|
7 6PY 0.03031 -0.08642 0.00000 -0.08061 -0.01345
|
|
8 6PZ 0.00000 0.00000 0.04585 0.00000 0.00000
|
|
9 7PX 0.00253 0.29244 0.00000 -1.02051 0.05321
|
|
10 7PY -0.29001 -0.28435 0.00000 -0.50203 0.08629
|
|
11 7PZ 0.00000 0.00000 -0.36289 0.00000 0.00000
|
|
12 8PX 0.52627 -2.18425 0.00000 4.62681 -0.43781
|
|
13 8PY 4.19693 0.92298 0.00000 1.76018 1.77889
|
|
14 8PZ 0.00000 0.00000 0.69487 0.00000 0.00000
|
|
15 9PX -0.15173 -0.78238 0.00000 0.38533 0.10008
|
|
16 9PY 0.65256 0.57799 0.00000 0.65630 0.18377
|
|
17 9PZ 0.00000 0.00000 0.23853 0.00000 0.00000
|
|
18 10D 0 -0.00294 0.00173 0.00000 -0.02218 -0.00597
|
|
19 10D+1 0.00000 0.00000 0.00494 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.01428 0.00000 0.00000
|
|
21 10D+2 0.00503 -0.01239 0.00000 -0.01259 -0.02206
|
|
22 10D-2 -0.00516 -0.00766 0.00000 0.00087 -0.01483
|
|
23 11D 0 0.06936 0.37246 0.00000 0.45648 0.27397
|
|
24 11D+1 0.00000 0.00000 0.07912 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.11219 0.00000 0.00000
|
|
26 11D+2 0.09952 0.48979 0.00000 0.61172 0.75263
|
|
27 11D-2 0.00001 0.17875 0.00000 -0.01140 0.15328
|
|
28 12D 0 0.07690 0.45421 0.00000 1.34709 0.16552
|
|
29 12D+1 0.00000 0.00000 -0.61061 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 2.47658 0.00000 0.00000
|
|
31 12D+2 0.05973 0.54501 0.00000 0.25087 0.81397
|
|
32 12D-2 0.66742 1.02753 0.00000 2.00979 0.29944
|
|
33 13F 0 0.00000 0.00000 -0.05191 0.00000 0.00000
|
|
34 13F+1 -0.06673 -0.02749 0.00000 -0.03176 0.05941
|
|
35 13F-1 0.02307 0.00599 0.00000 -0.05919 0.00367
|
|
36 13F+2 0.00000 0.00000 -0.03437 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.02675 0.00000 0.00000
|
|
38 13F+3 0.01677 0.02706 0.00000 -0.05190 0.00298
|
|
39 13F-3 0.04594 -0.03952 0.00000 0.00143 -0.01322
|
|
40 14F 0 0.00000 0.00000 1.61346 0.00000 0.00000
|
|
41 14F+1 1.09016 0.17590 0.00000 0.68415 1.27047
|
|
42 14F-1 -0.40277 -0.02471 0.00000 -0.18263 1.19373
|
|
43 14F+2 0.00000 0.00000 0.42409 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.10999 0.00000 0.00000
|
|
45 14F+3 0.02635 -0.81478 0.00000 1.40631 -0.69229
|
|
46 14F-3 -0.73597 -0.55837 0.00000 0.19295 1.42643
|
|
47 15G 0 -0.06441 0.05118 0.00000 -0.06705 0.02534
|
|
48 15G+1 0.00000 0.00000 0.04671 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.07905 0.00000 0.00000
|
|
50 15G+2 -0.05832 -0.11944 0.00000 0.16479 0.02502
|
|
51 15G-2 0.06787 -0.03250 0.00000 0.03468 0.18933
|
|
52 15G+3 0.00000 0.00000 -0.00356 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.06073 0.00000 0.00000
|
|
54 15G+4 -0.09686 0.06235 0.00000 -0.10089 0.07410
|
|
55 15G-4 -0.05470 0.02242 0.00000 0.05395 -0.08423
|
|
56 2 O 1S 0.00857 0.00629 0.00000 -0.03209 0.04178
|
|
57 2S -0.03891 -0.00084 0.00000 0.07948 -0.06439
|
|
58 3S -0.14235 0.33653 0.00000 0.17747 0.47613
|
|
59 4S 0.17340 -2.19095 0.00000 -0.14704 -3.69114
|
|
60 5S -0.75296 -3.55523 0.00000 2.61626 -7.28809
|
|
61 6PX -0.03278 0.03475 0.00000 -0.00123 -0.03175
|
|
62 6PY 0.03502 -0.00122 0.00000 -0.01647 0.03259
|
|
63 6PZ 0.00000 0.00000 -0.08057 0.00000 0.00000
|
|
64 7PX -0.03568 0.36442 0.00000 -0.23025 -0.00135
|
|
65 7PY -0.15015 -0.12131 0.00000 -0.25599 0.19859
|
|
66 7PZ 0.00000 0.00000 -0.72533 0.00000 0.00000
|
|
67 8PX -1.23708 -3.68989 0.00000 1.03262 -3.34001
|
|
68 8PY 2.12411 1.00361 0.00000 0.51653 -0.46370
|
|
69 8PZ 0.00000 0.00000 1.85799 0.00000 0.00000
|
|
70 9PX -0.63592 -1.96871 0.00000 -0.28150 -1.42573
|
|
71 9PY 0.51772 0.67063 0.00000 0.75112 -0.40906
|
|
72 9PZ 0.00000 0.00000 0.29483 0.00000 0.00000
|
|
73 10D 0 -0.00219 -0.01766 0.00000 -0.00053 -0.03257
|
|
74 10D+1 0.00000 0.00000 -0.00359 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.01458 0.00000 0.00000
|
|
76 10D+2 0.02562 0.03784 0.00000 -0.00016 0.01466
|
|
77 10D-2 -0.01065 -0.00234 0.00000 0.00596 -0.02176
|
|
78 11D 0 0.05269 0.12840 0.00000 0.07506 0.14414
|
|
79 11D+1 0.00000 0.00000 -0.02401 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 -0.20117 0.00000 0.00000
|
|
81 11D+2 -0.02115 -0.02062 0.00000 0.09089 0.00958
|
|
82 11D-2 -0.02046 0.04708 0.00000 -0.07080 0.09537
|
|
83 12D 0 0.40437 0.40014 0.00000 -0.61133 1.17946
|
|
84 12D+1 0.00000 0.00000 -0.05107 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 1.14867 0.00000 0.00000
|
|
86 12D+2 -0.91800 -2.09498 0.00000 -0.55890 -0.31714
|
|
87 12D-2 0.94868 -0.51069 0.00000 -0.37473 0.99107
|
|
88 13F 0 0.00000 0.00000 -0.01832 0.00000 0.00000
|
|
89 13F+1 -0.02076 0.01086 0.00000 -0.00779 -0.02066
|
|
90 13F-1 0.00108 -0.00467 0.00000 -0.01447 -0.00334
|
|
91 13F+2 0.00000 0.00000 0.00395 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 -0.01088 0.00000 0.00000
|
|
93 13F+3 0.00931 0.01224 0.00000 0.01022 0.00077
|
|
94 13F-3 -0.01288 0.01973 0.00000 0.02025 -0.01824
|
|
95 14F 0 0.00000 0.00000 0.23224 0.00000 0.00000
|
|
96 14F+1 0.29268 0.08982 0.00000 0.05955 0.42762
|
|
97 14F-1 -0.08120 0.02472 0.00000 0.20461 0.02056
|
|
98 14F+2 0.00000 0.00000 0.03466 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.08332 0.00000 0.00000
|
|
100 14F+3 -0.10225 -0.34658 0.00000 -0.11758 -0.14614
|
|
101 14F-3 0.20003 -0.04119 0.00000 -0.26647 0.50086
|
|
102 15G 0 -0.00938 -0.01224 0.00000 0.00900 -0.02108
|
|
103 15G+1 0.00000 0.00000 -0.00234 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 -0.00916 0.00000 0.00000
|
|
105 15G+2 0.01380 0.03203 0.00000 0.00314 0.01011
|
|
106 15G-2 -0.00882 0.00315 0.00000 0.01163 -0.01108
|
|
107 15G+3 0.00000 0.00000 -0.00008 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 -0.01085 0.00000 0.00000
|
|
109 15G+4 0.00873 -0.03896 0.00000 -0.00370 -0.01938
|
|
110 15G-4 0.01682 0.01522 0.00000 -0.02521 0.03272
|
|
111 3 H 1S 0.01293 0.01761 0.00000 -0.00309 0.02042
|
|
112 2S -0.35058 -0.42201 0.00000 1.11460 -1.99463
|
|
113 3S -0.02133 0.01081 0.00000 2.60003 -5.34488
|
|
114 4S -0.25531 -0.46160 0.00000 0.03256 -0.47178
|
|
115 5PX -0.01588 -0.04287 0.00000 0.01330 0.08084
|
|
116 5PY -0.01416 -0.05022 0.00000 0.08053 -0.03436
|
|
117 5PZ 0.00000 0.00000 -0.05104 0.00000 0.00000
|
|
118 6PX 0.00693 0.22604 0.00000 0.17059 -1.42784
|
|
119 6PY 0.15525 0.49640 0.00000 -0.90378 0.46075
|
|
120 6PZ 0.00000 0.00000 0.51470 0.00000 0.00000
|
|
121 7PX -0.20150 0.41787 0.00000 0.05359 -1.47413
|
|
122 7PY -0.69496 1.34020 0.00000 0.30429 0.72010
|
|
123 7PZ 0.00000 0.00000 -0.60696 0.00000 0.00000
|
|
124 8D 0 -0.04710 0.00878 0.00000 -0.05242 0.07175
|
|
125 8D+1 0.00000 0.00000 -0.00196 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.01214 0.00000 0.00000
|
|
127 8D+2 -0.00237 -0.06117 0.00000 0.04027 -0.04189
|
|
128 8D-2 0.07179 -0.05101 0.00000 -0.04122 0.02146
|
|
129 9D 0 0.51918 -0.06074 0.00000 0.51187 -0.29682
|
|
130 9D+1 0.00000 0.00000 0.15495 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 -0.22754 0.00000 0.00000
|
|
132 9D+2 -0.09516 0.89632 0.00000 -0.58908 -0.14189
|
|
133 9D-2 -0.83651 0.94175 0.00000 -0.04719 0.22865
|
|
134 10F 0 0.00000 0.00000 0.02396 0.00000 0.00000
|
|
135 10F+1 0.00852 -0.01982 0.00000 0.05650 0.03692
|
|
136 10F-1 0.00184 -0.01938 0.00000 0.02816 0.00536
|
|
137 10F+2 0.00000 0.00000 0.01931 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 -0.01273 0.00000 0.00000
|
|
139 10F+3 -0.01407 0.05163 0.00000 -0.04295 -0.00878
|
|
140 10F-3 -0.03190 0.01503 0.00000 -0.00215 0.02608
|
|
141 4 H 1S -0.01074 -0.05230 0.00000 0.00688 -0.03261
|
|
142 2S 1.24053 0.96840 0.00000 -0.90931 1.84603
|
|
143 3S 2.56691 7.42944 0.00000 0.90990 5.99627
|
|
144 4S 0.13111 0.53400 0.00000 0.34625 -0.12936
|
|
145 5PX 0.05326 0.07184 0.00000 -0.03613 0.11996
|
|
146 5PY 0.01260 -0.07727 0.00000 -0.02627 -0.02092
|
|
147 5PZ 0.00000 0.00000 -0.00178 0.00000 0.00000
|
|
148 6PX -1.15774 -1.30725 0.00000 0.60919 -2.10266
|
|
149 6PY 0.11622 1.05449 0.00000 0.21855 0.50679
|
|
150 6PZ 0.00000 0.00000 0.12357 0.00000 0.00000
|
|
151 7PX -0.70569 -2.41907 0.00000 -0.31305 -2.34841
|
|
152 7PY 0.26661 2.49363 0.00000 0.99277 0.52757
|
|
153 7PZ 0.00000 0.00000 0.01350 0.00000 0.00000
|
|
154 8D 0 0.00476 -0.00878 0.00000 0.03531 -0.01122
|
|
155 8D+1 0.00000 0.00000 -0.00148 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00000 -0.00278 0.00000 0.00000
|
|
157 8D+2 0.02985 0.07034 0.00000 0.01238 0.01578
|
|
158 8D-2 -0.02846 0.01790 0.00000 0.03531 -0.03062
|
|
159 9D 0 -0.36165 -0.60755 0.00000 -0.19455 -0.66231
|
|
160 9D+1 0.00000 0.00000 -0.01460 0.00000 0.00000
|
|
161 9D-1 0.00000 0.00000 -0.04547 0.00000 0.00000
|
|
162 9D+2 0.30040 -0.27639 0.00000 -0.54648 1.00798
|
|
163 9D-2 0.10655 -1.52457 0.00000 -0.57567 -0.40655
|
|
164 10F 0 0.00000 0.00000 0.03571 0.00000 0.00000
|
|
165 10F+1 -0.00119 0.02586 0.00000 0.00117 0.02946
|
|
166 10F-1 0.01994 -0.01475 0.00000 0.00407 -0.00591
|
|
167 10F+2 0.00000 0.00000 0.01776 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.01390 0.00000 0.00000
|
|
169 10F+3 -0.01476 0.04471 0.00000 0.02841 -0.02244
|
|
170 10F-3 -0.01303 0.11332 0.00000 0.03797 0.03173
|
|
171 5 H 1S 0.01316 0.00485 0.01614 0.01010 0.01477
|
|
172 2S -0.59480 -0.10601 -0.60675 -0.90952 -1.68168
|
|
173 3S -0.96524 1.02754 -0.35345 -0.80052 -5.22496
|
|
174 4S -0.04578 0.19851 -0.12390 0.08308 -0.43446
|
|
175 5PX 0.01257 -0.00553 -0.02106 0.04922 -0.04017
|
|
176 5PY -0.03016 -0.00490 -0.07185 -0.06307 -0.03694
|
|
177 5PZ 0.00410 0.02514 0.06043 0.01049 -0.07556
|
|
178 6PX -0.02794 0.07170 0.26129 -0.33371 0.64884
|
|
179 6PY 0.36353 -0.02270 0.67725 0.61670 0.59303
|
|
180 6PZ 0.11518 -0.23053 -0.43099 0.11410 1.18548
|
|
181 7PX 0.17810 0.44134 0.77635 -0.85716 0.49519
|
|
182 7PY -0.82357 -0.63714 -0.97119 0.03907 0.74328
|
|
183 7PZ 0.55768 -0.33504 -0.24944 0.08976 1.37885
|
|
184 8D 0 0.00775 -0.00587 -0.00309 -0.01089 -0.03198
|
|
185 8D+1 0.02782 0.02765 -0.02182 -0.07210 -0.06544
|
|
186 8D-1 -0.05425 -0.01910 -0.03362 -0.00978 -0.01672
|
|
187 8D+2 -0.03301 0.01385 0.04401 -0.00884 0.00850
|
|
188 8D-2 -0.03686 0.02653 0.00815 -0.00948 -0.00937
|
|
189 9D 0 -0.22000 0.16899 0.39503 0.00496 -0.07854
|
|
190 9D+1 -0.38168 -0.38915 0.06946 0.96519 0.19600
|
|
191 9D-1 0.53670 0.38158 0.27739 -0.18061 -0.29937
|
|
192 9D+2 0.30289 -0.27951 -0.56123 0.38626 -0.08649
|
|
193 9D-2 0.36310 -0.26157 -0.28359 0.08033 -0.15395
|
|
194 10F 0 0.01245 -0.01308 -0.03828 0.00569 0.00466
|
|
195 10F+1 0.00739 0.01350 -0.02176 -0.02847 0.03647
|
|
196 10F-1 -0.01389 -0.01755 -0.02617 0.01037 0.03091
|
|
197 10F+2 0.00987 0.01440 0.01619 -0.06033 -0.00346
|
|
198 10F-2 -0.01292 -0.00505 0.00886 -0.01732 0.01495
|
|
199 10F+3 0.00825 -0.00920 -0.00702 0.00690 -0.02019
|
|
200 10F-3 -0.01171 0.01584 0.00402 -0.02098 0.01368
|
|
201 6 H 1S 0.01316 0.00485 -0.01614 0.01010 0.01477
|
|
202 2S -0.59480 -0.10601 0.60675 -0.90952 -1.68168
|
|
203 3S -0.96524 1.02754 0.35345 -0.80052 -5.22496
|
|
204 4S -0.04578 0.19851 0.12390 0.08308 -0.43446
|
|
205 5PX 0.01257 -0.00553 0.02106 0.04922 -0.04017
|
|
206 5PY -0.03016 -0.00490 0.07185 -0.06307 -0.03694
|
|
207 5PZ -0.00410 -0.02514 0.06043 -0.01049 0.07556
|
|
208 6PX -0.02794 0.07170 -0.26129 -0.33371 0.64884
|
|
209 6PY 0.36353 -0.02270 -0.67725 0.61670 0.59303
|
|
210 6PZ -0.11518 0.23053 -0.43099 -0.11410 -1.18548
|
|
211 7PX 0.17810 0.44134 -0.77635 -0.85716 0.49519
|
|
212 7PY -0.82357 -0.63714 0.97119 0.03907 0.74328
|
|
213 7PZ -0.55768 0.33504 -0.24944 -0.08976 -1.37885
|
|
214 8D 0 0.00775 -0.00587 0.00309 -0.01089 -0.03198
|
|
215 8D+1 -0.02782 -0.02765 -0.02182 0.07210 0.06544
|
|
216 8D-1 0.05425 0.01910 -0.03362 0.00978 0.01672
|
|
217 8D+2 -0.03301 0.01385 -0.04401 -0.00884 0.00850
|
|
218 8D-2 -0.03686 0.02653 -0.00815 -0.00948 -0.00937
|
|
219 9D 0 -0.22000 0.16899 -0.39503 0.00496 -0.07854
|
|
220 9D+1 0.38168 0.38915 0.06946 -0.96519 -0.19600
|
|
221 9D-1 -0.53670 -0.38158 0.27739 0.18061 0.29937
|
|
222 9D+2 0.30289 -0.27951 0.56123 0.38626 -0.08649
|
|
223 9D-2 0.36310 -0.26157 0.28359 0.08033 -0.15395
|
|
224 10F 0 -0.01245 0.01308 -0.03828 -0.00569 -0.00466
|
|
225 10F+1 0.00739 0.01350 0.02176 -0.02847 0.03647
|
|
226 10F-1 -0.01389 -0.01755 0.02617 0.01037 0.03091
|
|
227 10F+2 -0.00987 -0.01440 0.01619 0.06033 0.00346
|
|
228 10F-2 0.01292 0.00505 0.00886 0.01732 -0.01495
|
|
229 10F+3 0.00825 -0.00920 0.00702 0.00690 -0.02019
|
|
230 10F-3 -0.01171 0.01584 -0.00402 -0.02098 0.01368
|
|
91 92 93 94 95
|
|
V V V V V
|
|
Eigenvalues -- 3.38691 3.47315 3.52278 3.53013 3.57238
|
|
1 1 C 1S 0.00000 -0.00186 -0.00130 0.00000 0.00000
|
|
2 2S 0.00000 -0.12657 -0.02910 0.00000 0.00000
|
|
3 3S 0.00000 -3.44281 0.11399 0.00000 0.00000
|
|
4 4S 0.00000 12.96329 -2.67531 0.00000 0.00000
|
|
5 5S 0.00000 2.53493 -0.81586 0.00000 0.00000
|
|
6 6PX 0.00000 -0.00616 -0.00953 0.00000 0.00000
|
|
7 6PY 0.00000 0.03743 -0.05251 0.00000 0.00000
|
|
8 6PZ 0.05841 0.00000 0.00000 -0.00595 0.02369
|
|
9 7PX 0.00000 -0.11206 1.61377 0.00000 0.00000
|
|
10 7PY 0.00000 -0.09065 -0.25452 0.00000 0.00000
|
|
11 7PZ -1.06210 0.00000 0.00000 -1.58375 0.39838
|
|
12 8PX 0.00000 -4.16125 -0.25145 0.00000 0.00000
|
|
13 8PY 0.00000 4.08611 0.15378 0.00000 0.00000
|
|
14 8PZ 6.05915 0.00000 0.00000 -2.65411 1.01974
|
|
15 9PX 0.00000 -0.54312 -0.06646 0.00000 0.00000
|
|
16 9PY 0.00000 0.69052 -0.01917 0.00000 0.00000
|
|
17 9PZ 0.66399 0.00000 0.00000 -0.48313 0.17625
|
|
18 10D 0 0.00000 0.00838 -0.00464 0.00000 0.00000
|
|
19 10D+1 -0.02484 0.00000 0.00000 0.02318 -0.00647
|
|
20 10D-1 -0.00826 0.00000 0.00000 -0.00967 0.01790
|
|
21 10D+2 0.00000 -0.02422 -0.00229 0.00000 0.00000
|
|
22 10D-2 0.00000 0.02373 0.02583 0.00000 0.00000
|
|
23 11D 0 0.00000 -0.02105 0.31225 0.00000 0.00000
|
|
24 11D+1 0.06444 0.00000 0.00000 -0.15096 -0.00096
|
|
25 11D-1 0.07386 0.00000 0.00000 0.25208 -0.10618
|
|
26 11D+2 0.00000 0.22071 0.52764 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.10731 -0.39257 0.00000 0.00000
|
|
28 12D 0 0.00000 -0.28620 -0.41818 0.00000 0.00000
|
|
29 12D+1 1.67193 0.00000 0.00000 0.07883 -0.16482
|
|
30 12D-1 0.71349 0.00000 0.00000 0.60262 0.21834
|
|
31 12D+2 0.00000 0.69617 1.06443 0.00000 0.00000
|
|
32 12D-2 0.00000 0.87273 -0.83220 0.00000 0.00000
|
|
33 13F 0 -0.02437 0.00000 0.00000 0.03156 0.02364
|
|
34 13F+1 0.00000 0.02038 -0.03758 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.01070 0.05150 0.00000 0.00000
|
|
36 13F+2 -0.02067 0.00000 0.00000 0.02227 -0.07262
|
|
37 13F-2 -0.03370 0.00000 0.00000 -0.09430 0.01232
|
|
38 13F+3 0.00000 -0.04479 -0.00968 0.00000 0.00000
|
|
39 13F-3 0.00000 0.02986 -0.05533 0.00000 0.00000
|
|
40 14F 0 0.96127 0.00000 0.00000 -1.46067 -1.57113
|
|
41 14F+1 0.00000 0.97396 0.56977 0.00000 0.00000
|
|
42 14F-1 0.00000 1.09957 -0.71812 0.00000 0.00000
|
|
43 14F+2 1.12838 0.00000 0.00000 -0.56067 2.58329
|
|
44 14F-2 -0.44221 0.00000 0.00000 1.00983 -0.06894
|
|
45 14F+3 0.00000 -0.20539 0.75037 0.00000 0.00000
|
|
46 14F-3 0.00000 0.65214 0.36667 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00945 0.04959 0.00000 0.00000
|
|
48 15G+1 0.23875 0.00000 0.00000 -0.06518 0.08054
|
|
49 15G-1 0.06154 0.00000 0.00000 -0.03280 -0.10479
|
|
50 15G+2 0.00000 -0.13119 0.03338 0.00000 0.00000
|
|
51 15G-2 0.00000 0.16140 -0.03167 0.00000 0.00000
|
|
52 15G+3 0.04041 0.00000 0.00000 -0.06065 0.00334
|
|
53 15G-3 0.03731 0.00000 0.00000 0.04254 0.16429
|
|
54 15G+4 0.00000 0.02552 -0.01108 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.06924 -0.02120 0.00000 0.00000
|
|
56 2 O 1S 0.00000 -0.03044 -0.01309 0.00000 0.00000
|
|
57 2S 0.00000 0.07576 0.00191 0.00000 0.00000
|
|
58 3S 0.00000 -0.07446 -0.34084 0.00000 0.00000
|
|
59 4S 0.00000 2.19571 1.81395 0.00000 0.00000
|
|
60 5S 0.00000 3.76251 4.77637 0.00000 0.00000
|
|
61 6PX 0.00000 -0.01987 -0.02912 0.00000 0.00000
|
|
62 6PY 0.00000 -0.01423 0.00613 0.00000 0.00000
|
|
63 6PZ 0.03303 0.00000 0.00000 -0.00148 -0.03125
|
|
64 7PX 0.00000 -0.30149 -0.24868 0.00000 0.00000
|
|
65 7PY 0.00000 -0.01792 -0.12581 0.00000 0.00000
|
|
66 7PZ 0.18339 0.00000 0.00000 -0.02345 -0.41465
|
|
67 8PX 0.00000 3.69339 2.32136 0.00000 0.00000
|
|
68 8PY 0.00000 -1.47794 0.11600 0.00000 0.00000
|
|
69 8PZ -0.27116 0.00000 0.00000 0.12447 1.73816
|
|
70 9PX 0.00000 1.54296 1.39540 0.00000 0.00000
|
|
71 9PY 0.00000 -0.51473 0.24013 0.00000 0.00000
|
|
72 9PZ -0.01157 0.00000 0.00000 0.31630 0.25768
|
|
73 10D 0 0.00000 0.02405 0.00675 0.00000 0.00000
|
|
74 10D+1 -0.00312 0.00000 0.00000 0.00113 -0.00673
|
|
75 10D-1 -0.00904 0.00000 0.00000 0.01261 0.00262
|
|
76 10D+2 0.00000 -0.03401 -0.01759 0.00000 0.00000
|
|
77 10D-2 0.00000 0.03081 0.00761 0.00000 0.00000
|
|
78 11D 0 0.00000 -0.13624 0.09613 0.00000 0.00000
|
|
79 11D+1 0.04224 0.00000 0.00000 -0.12045 -0.09228
|
|
80 11D-1 -0.00315 0.00000 0.00000 -0.05484 0.01112
|
|
81 11D+2 0.00000 0.09825 0.15602 0.00000 0.00000
|
|
82 11D-2 0.00000 -0.15236 -0.02109 0.00000 0.00000
|
|
83 12D 0 0.00000 -0.25712 -0.60034 0.00000 0.00000
|
|
84 12D+1 -0.50591 0.00000 0.00000 0.54351 1.11743
|
|
85 12D-1 0.34611 0.00000 0.00000 -0.40024 0.17682
|
|
86 12D+2 0.00000 1.17546 0.19554 0.00000 0.00000
|
|
87 12D-2 0.00000 -0.10428 0.05159 0.00000 0.00000
|
|
88 13F 0 0.01021 0.00000 0.00000 -0.00685 0.00955
|
|
89 13F+1 0.00000 -0.00774 -0.00722 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00393 -0.00877 0.00000 0.00000
|
|
91 13F+2 0.00977 0.00000 0.00000 -0.01544 -0.00877
|
|
92 13F-2 -0.01421 0.00000 0.00000 0.01634 0.01314
|
|
93 13F+3 0.00000 -0.00310 0.01218 0.00000 0.00000
|
|
94 13F-3 0.00000 -0.00313 -0.00701 0.00000 0.00000
|
|
95 14F 0 -0.09887 0.00000 0.00000 0.05601 -0.18467
|
|
96 14F+1 0.00000 -0.09788 -0.01904 0.00000 0.00000
|
|
97 14F-1 0.00000 -0.00732 0.18282 0.00000 0.00000
|
|
98 14F+2 -0.15336 0.00000 0.00000 0.24850 0.17269
|
|
99 14F-2 0.19245 0.00000 0.00000 -0.26795 -0.21618
|
|
100 14F+3 0.00000 0.24038 -0.07162 0.00000 0.00000
|
|
101 14F-3 0.00000 -0.14647 -0.03102 0.00000 0.00000
|
|
102 15G 0 0.00000 0.00620 0.01279 0.00000 0.00000
|
|
103 15G+1 0.00977 0.00000 0.00000 -0.01731 -0.03428
|
|
104 15G-1 -0.00601 0.00000 0.00000 0.01766 -0.00333
|
|
105 15G+2 0.00000 -0.01933 -0.00243 0.00000 0.00000
|
|
106 15G-2 0.00000 0.01092 0.00261 0.00000 0.00000
|
|
107 15G+3 -0.01005 0.00000 0.00000 0.00682 0.01713
|
|
108 15G-3 0.00652 0.00000 0.00000 0.00279 -0.02464
|
|
109 15G+4 0.00000 0.01414 0.00164 0.00000 0.00000
|
|
110 15G-4 0.00000 -0.02108 -0.02374 0.00000 0.00000
|
|
111 3 H 1S 0.00000 -0.03350 0.01264 0.00000 0.00000
|
|
112 2S 0.00000 -1.39719 -1.42483 0.00000 0.00000
|
|
113 3S 0.00000 -6.97459 2.27652 0.00000 0.00000
|
|
114 4S 0.00000 -0.14914 0.40270 0.00000 0.00000
|
|
115 5PX 0.00000 0.14007 -0.02092 0.00000 0.00000
|
|
116 5PY 0.00000 -0.02526 0.05503 0.00000 0.00000
|
|
117 5PZ 0.06570 0.00000 0.00000 -0.01017 0.16349
|
|
118 6PX 0.00000 -1.75258 -0.07799 0.00000 0.00000
|
|
119 6PY 0.00000 0.47358 -0.43309 0.00000 0.00000
|
|
120 6PZ -0.64420 0.00000 0.00000 0.03806 -1.63365
|
|
121 7PX 0.00000 -2.11901 2.23625 0.00000 0.00000
|
|
122 7PY 0.00000 0.93534 -0.91190 0.00000 0.00000
|
|
123 7PZ -0.50373 0.00000 0.00000 -0.01862 -0.90229
|
|
124 8D 0 0.00000 0.01258 0.04201 0.00000 0.00000
|
|
125 8D+1 0.05154 0.00000 0.00000 -0.00862 0.00726
|
|
126 8D-1 0.00415 0.00000 0.00000 0.02503 -0.05728
|
|
127 8D+2 0.00000 -0.04799 -0.10288 0.00000 0.00000
|
|
128 8D-2 0.00000 0.02261 0.06233 0.00000 0.00000
|
|
129 9D 0 0.00000 0.35366 -0.55413 0.00000 0.00000
|
|
130 9D+1 -0.91010 0.00000 0.00000 -0.03217 -1.03177
|
|
131 9D-1 0.08166 0.00000 0.00000 -0.21699 0.88269
|
|
132 9D+2 0.00000 -0.14345 1.09220 0.00000 0.00000
|
|
133 9D-2 0.00000 0.24248 -1.04499 0.00000 0.00000
|
|
134 10F 0 0.04477 0.00000 0.00000 -0.01185 0.06289
|
|
135 10F+1 0.00000 0.03444 -0.03459 0.00000 0.00000
|
|
136 10F-1 0.00000 -0.01460 0.01436 0.00000 0.00000
|
|
137 10F+2 -0.01737 0.00000 0.00000 -0.01852 -0.06224
|
|
138 10F-2 0.03333 0.00000 0.00000 0.05090 0.02501
|
|
139 10F+3 0.00000 -0.03456 0.01092 0.00000 0.00000
|
|
140 10F-3 0.00000 0.03635 -0.04974 0.00000 0.00000
|
|
141 4 H 1S 0.00000 0.02632 0.02193 0.00000 0.00000
|
|
142 2S 0.00000 -1.54240 -0.50297 0.00000 0.00000
|
|
143 3S 0.00000 -4.92958 -4.61648 0.00000 0.00000
|
|
144 4S 0.00000 -0.04383 -0.02801 0.00000 0.00000
|
|
145 5PX 0.00000 -0.11197 -0.06666 0.00000 0.00000
|
|
146 5PY 0.00000 0.06840 0.03403 0.00000 0.00000
|
|
147 5PZ -0.04784 0.00000 0.00000 0.02033 0.06763
|
|
148 6PX 0.00000 1.71151 0.92078 0.00000 0.00000
|
|
149 6PY 0.00000 -0.74927 -0.36670 0.00000 0.00000
|
|
150 6PZ 0.40818 0.00000 0.00000 -0.20222 -0.80197
|
|
151 7PX 0.00000 2.09899 1.63716 0.00000 0.00000
|
|
152 7PY 0.00000 -0.37052 -0.72243 0.00000 0.00000
|
|
153 7PZ -0.03822 0.00000 0.00000 -0.49536 -0.71323
|
|
154 8D 0 0.00000 0.03726 0.01763 0.00000 0.00000
|
|
155 8D+1 -0.00104 0.00000 0.00000 0.00958 -0.00461
|
|
156 8D-1 0.02763 0.00000 0.00000 -0.01138 0.01815
|
|
157 8D+2 0.00000 0.00965 -0.01299 0.00000 0.00000
|
|
158 8D-2 0.00000 0.02755 0.00215 0.00000 0.00000
|
|
159 9D 0 0.00000 0.31191 0.31207 0.00000 0.00000
|
|
160 9D+1 -0.30066 0.00000 0.00000 0.34492 0.86993
|
|
161 9D-1 -0.26269 0.00000 0.00000 -0.07817 -0.49643
|
|
162 9D+2 0.00000 -1.04938 -0.42604 0.00000 0.00000
|
|
163 9D-2 0.00000 0.63321 0.33736 0.00000 0.00000
|
|
164 10F 0 -0.04852 0.00000 0.00000 0.03234 0.05136
|
|
165 10F+1 0.00000 -0.03528 -0.03929 0.00000 0.00000
|
|
166 10F-1 0.00000 0.02526 0.03182 0.00000 0.00000
|
|
167 10F+2 0.00355 0.00000 0.00000 -0.03951 -0.09840
|
|
168 10F-2 -0.01699 0.00000 0.00000 0.03722 0.04009
|
|
169 10F+3 0.00000 0.01470 0.02017 0.00000 0.00000
|
|
170 10F-3 0.00000 -0.04643 -0.00605 0.00000 0.00000
|
|
171 5 H 1S -0.01449 0.01098 0.00815 0.01641 -0.00207
|
|
172 2S -0.96515 -1.41627 0.53434 -1.00114 0.12785
|
|
173 3S -3.00268 -2.45452 -0.22696 3.68307 -1.02798
|
|
174 4S 0.08643 -0.21603 -0.07358 0.34865 -0.07070
|
|
175 5PX -0.03264 -0.05328 0.03817 0.06453 0.11690
|
|
176 5PY -0.08505 -0.00743 -0.05636 0.10309 -0.04900
|
|
177 5PZ 0.01307 -0.03297 0.01565 -0.02419 -0.05467
|
|
178 6PX 0.42082 0.70106 -0.36892 -0.54586 -1.20186
|
|
179 6PY 0.99248 0.16720 0.41970 -0.90961 0.48467
|
|
180 6PZ 0.07840 0.63465 -0.20568 0.36876 0.56843
|
|
181 7PX 0.06794 0.68246 0.21706 -1.14150 -0.14805
|
|
182 7PY 0.95741 -0.57423 0.75151 -1.50850 0.34354
|
|
183 7PZ -0.35997 0.79308 0.35354 -1.67346 0.58948
|
|
184 8D 0 -0.07962 -0.01560 -0.00147 -0.03077 0.00520
|
|
185 8D+1 -0.05246 -0.00299 0.01339 -0.03833 -0.00153
|
|
186 8D-1 -0.01783 -0.05192 0.05927 -0.05153 0.03292
|
|
187 8D+2 -0.01430 0.04495 0.00741 -0.00436 0.01438
|
|
188 8D-2 -0.00751 -0.01503 -0.00472 -0.06684 -0.01790
|
|
189 9D 0 1.17336 -0.09491 0.10247 0.05419 -0.48983
|
|
190 9D+1 0.49842 -0.39106 -0.07985 0.62040 0.42699
|
|
191 9D-1 -0.27860 0.46258 -0.80113 0.98725 -0.71806
|
|
192 9D+2 0.36073 -0.61529 0.05921 -0.04642 0.25645
|
|
193 9D-2 -0.26967 0.02620 -0.04123 1.06503 0.31847
|
|
194 10F 0 -0.04066 -0.00210 -0.01164 0.03994 0.03848
|
|
195 10F+1 -0.04998 0.02901 0.01617 -0.02591 -0.01824
|
|
196 10F-1 -0.00574 -0.00982 -0.01293 -0.04494 0.04721
|
|
197 10F+2 -0.01597 0.00917 -0.03313 0.00734 -0.03158
|
|
198 10F-2 0.03609 -0.00549 0.02936 -0.04068 -0.00927
|
|
199 10F+3 -0.01383 0.01079 -0.01782 0.01718 -0.04027
|
|
200 10F-3 -0.00526 0.00828 0.02025 -0.00050 -0.03327
|
|
201 6 H 1S 0.01449 0.01098 0.00815 -0.01641 0.00207
|
|
202 2S 0.96515 -1.41627 0.53434 1.00114 -0.12785
|
|
203 3S 3.00268 -2.45452 -0.22696 -3.68307 1.02798
|
|
204 4S -0.08643 -0.21603 -0.07358 -0.34865 0.07070
|
|
205 5PX 0.03264 -0.05328 0.03817 -0.06453 -0.11690
|
|
206 5PY 0.08505 -0.00743 -0.05636 -0.10309 0.04900
|
|
207 5PZ 0.01307 0.03297 -0.01565 -0.02419 -0.05467
|
|
208 6PX -0.42082 0.70106 -0.36892 0.54586 1.20186
|
|
209 6PY -0.99248 0.16720 0.41970 0.90961 -0.48467
|
|
210 6PZ 0.07840 -0.63465 0.20568 0.36876 0.56843
|
|
211 7PX -0.06794 0.68246 0.21706 1.14150 0.14805
|
|
212 7PY -0.95741 -0.57423 0.75151 1.50850 -0.34354
|
|
213 7PZ -0.35997 -0.79308 -0.35354 -1.67346 0.58948
|
|
214 8D 0 0.07962 -0.01560 -0.00147 0.03077 -0.00520
|
|
215 8D+1 -0.05246 0.00299 -0.01339 -0.03833 -0.00153
|
|
216 8D-1 -0.01783 0.05192 -0.05927 -0.05153 0.03292
|
|
217 8D+2 0.01430 0.04495 0.00741 0.00436 -0.01438
|
|
218 8D-2 0.00751 -0.01503 -0.00472 0.06684 0.01790
|
|
219 9D 0 -1.17336 -0.09491 0.10247 -0.05419 0.48983
|
|
220 9D+1 0.49842 0.39106 0.07985 0.62040 0.42699
|
|
221 9D-1 -0.27860 -0.46258 0.80113 0.98725 -0.71806
|
|
222 9D+2 -0.36073 -0.61529 0.05921 0.04642 -0.25645
|
|
223 9D-2 0.26967 0.02620 -0.04123 -1.06503 -0.31847
|
|
224 10F 0 -0.04066 0.00210 0.01164 0.03994 0.03848
|
|
225 10F+1 0.04998 0.02901 0.01617 0.02591 0.01824
|
|
226 10F-1 0.00574 -0.00982 -0.01293 0.04494 -0.04721
|
|
227 10F+2 -0.01597 -0.00917 0.03313 0.00734 -0.03158
|
|
228 10F-2 0.03609 0.00549 -0.02936 -0.04068 -0.00927
|
|
229 10F+3 0.01383 0.01079 -0.01782 -0.01718 0.04027
|
|
230 10F-3 0.00526 0.00828 0.02025 0.00050 0.03327
|
|
96 97 98 99 100
|
|
V V V V V
|
|
Eigenvalues -- 3.66156 3.74658 3.77217 3.81040 3.89429
|
|
1 1 C 1S -0.01016 -0.01209 0.00000 0.00537 0.02820
|
|
2 2S -0.03895 0.13292 0.00000 -0.06926 -0.04411
|
|
3 3S -2.45208 1.23520 0.00000 -0.56866 0.85060
|
|
4 4S 11.52260 0.37959 0.00000 -0.17598 -5.65169
|
|
5 5S 3.40468 -0.58683 0.00000 1.10972 -2.22956
|
|
6 6PX 0.04408 0.04911 0.00000 0.10561 0.09166
|
|
7 6PY 0.05422 0.04534 0.00000 -0.04538 0.10251
|
|
8 6PZ 0.00000 0.00000 0.13811 0.00000 0.00000
|
|
9 7PX 0.49694 0.62828 0.00000 0.75834 0.66353
|
|
10 7PY 0.27604 0.34173 0.00000 0.05728 -0.21595
|
|
11 7PZ 0.00000 0.00000 1.03458 0.00000 0.00000
|
|
12 8PX 7.63189 1.35406 0.00000 8.36130 4.28341
|
|
13 8PY 4.60762 1.98266 0.00000 -3.38596 2.00464
|
|
14 8PZ 0.00000 0.00000 11.26970 0.00000 0.00000
|
|
15 9PX 1.00460 0.22222 0.00000 1.03455 0.55390
|
|
16 9PY 0.52608 0.40145 0.00000 -0.87485 0.25551
|
|
17 9PZ 0.00000 0.00000 1.37085 0.00000 0.00000
|
|
18 10D 0 -0.05702 -0.02450 0.00000 -0.02105 -0.08347
|
|
19 10D+1 0.00000 0.00000 -0.08493 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.12026 0.00000 0.00000
|
|
21 10D+2 0.00348 -0.01856 0.00000 0.09223 -0.02540
|
|
22 10D-2 -0.04689 0.02438 0.00000 -0.05198 -0.06848
|
|
23 11D 0 0.82836 -0.11728 0.00000 0.51261 1.04818
|
|
24 11D+1 0.00000 0.00000 1.42972 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 2.51152 0.00000 0.00000
|
|
26 11D+2 -0.08159 -0.78526 0.00000 -1.61972 -0.05784
|
|
27 11D-2 0.67220 -0.27578 0.00000 1.47971 1.59978
|
|
28 12D 0 1.39384 -0.08965 0.00000 0.42358 0.03299
|
|
29 12D+1 0.00000 0.00000 1.01582 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 2.52510 0.00000 0.00000
|
|
31 12D+2 -0.36739 -0.45986 0.00000 -1.81939 0.40565
|
|
32 12D-2 0.50298 1.05186 0.00000 1.96187 2.02729
|
|
33 13F 0 0.00000 0.00000 0.06293 0.00000 0.00000
|
|
34 13F+1 0.04188 0.02812 0.00000 -0.00160 0.00382
|
|
35 13F-1 0.05268 0.03636 0.00000 0.06120 0.02468
|
|
36 13F+2 0.00000 0.00000 0.06469 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.09743 0.00000 0.00000
|
|
38 13F+3 0.02462 -0.03942 0.00000 0.05309 0.09214
|
|
39 13F-3 -0.03165 -0.03262 0.00000 -0.02300 -0.01365
|
|
40 14F 0 0.00000 0.00000 -0.71584 0.00000 0.00000
|
|
41 14F+1 0.89602 -0.70727 0.00000 -0.31283 -0.53230
|
|
42 14F-1 0.38045 -0.38500 0.00000 0.20958 0.58723
|
|
43 14F+2 0.00000 0.00000 -0.89339 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.55063 0.00000 0.00000
|
|
45 14F+3 -0.40136 1.28885 0.00000 -0.13626 -0.87430
|
|
46 14F-3 0.95087 0.79320 0.00000 0.02202 -1.16977
|
|
47 15G 0 -0.07571 -0.01145 0.00000 -0.04182 -0.15994
|
|
48 15G+1 0.00000 0.00000 0.09007 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.09708 0.00000 0.00000
|
|
50 15G+2 0.01968 0.04025 0.00000 0.09801 -0.08380
|
|
51 15G-2 0.19155 0.02339 0.00000 0.00895 -0.02318
|
|
52 15G+3 0.00000 0.00000 -0.10776 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.06806 0.00000 0.00000
|
|
54 15G+4 -0.08050 -0.12544 0.00000 0.04011 -0.01384
|
|
55 15G-4 0.00041 0.01107 0.00000 0.12520 0.03660
|
|
56 2 O 1S -0.01068 -0.00217 0.00000 0.03359 -0.03119
|
|
57 2S 0.03452 0.07550 0.00000 -0.12791 0.12003
|
|
58 3S 0.16778 0.97131 0.00000 -0.79420 0.64201
|
|
59 4S 0.27804 -4.66967 0.00000 2.27043 -1.40736
|
|
60 5S -0.00798 -2.70786 0.00000 -2.42044 3.09870
|
|
61 6PX 0.08885 -0.06407 0.00000 -0.00553 -0.01724
|
|
62 6PY -0.03029 -0.06298 0.00000 0.05675 -0.07490
|
|
63 6PZ 0.00000 0.00000 0.00332 0.00000 0.00000
|
|
64 7PX 0.64310 -0.49891 0.00000 -0.00947 -0.15520
|
|
65 7PY -0.16547 -0.22256 0.00000 0.71859 -0.76292
|
|
66 7PZ 0.00000 0.00000 0.06957 0.00000 0.00000
|
|
67 8PX -1.19905 -1.93559 0.00000 1.41361 -0.38731
|
|
68 8PY -0.34273 0.99558 0.00000 -3.16644 3.48402
|
|
69 8PZ 0.00000 0.00000 -0.43659 0.00000 0.00000
|
|
70 9PX -0.17550 -1.23897 0.00000 0.91724 0.37191
|
|
71 9PY -0.25882 0.54311 0.00000 -1.93965 1.23111
|
|
72 9PZ 0.00000 0.00000 -0.12171 0.00000 0.00000
|
|
73 10D 0 -0.00421 -0.00946 0.00000 0.00418 0.00474
|
|
74 10D+1 0.00000 0.00000 0.00204 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.01181 0.00000 0.00000
|
|
76 10D+2 -0.00014 0.02811 0.00000 -0.01143 0.00340
|
|
77 10D-2 -0.00652 -0.01826 0.00000 0.01865 0.00466
|
|
78 11D 0 0.03522 -0.13592 0.00000 -0.04324 -0.00222
|
|
79 11D+1 0.00000 0.00000 -0.01665 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 -0.14088 0.00000 0.00000
|
|
81 11D+2 0.01764 -0.17997 0.00000 -0.00473 -0.15499
|
|
82 11D-2 0.11977 0.15815 0.00000 -0.08699 -0.23204
|
|
83 12D 0 -0.03862 0.43245 0.00000 0.18585 -0.01047
|
|
84 12D+1 0.00000 0.00000 0.02924 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 -0.39090 0.00000 0.00000
|
|
86 12D+2 -0.39875 -0.65590 0.00000 1.21565 -0.49102
|
|
87 12D-2 -0.93696 0.60716 0.00000 -0.78642 1.38427
|
|
88 13F 0 0.00000 0.00000 -0.02212 0.00000 0.00000
|
|
89 13F+1 0.03427 0.00293 0.00000 -0.04487 0.00009
|
|
90 13F-1 -0.00258 0.00907 0.00000 0.00736 -0.00904
|
|
91 13F+2 0.00000 0.00000 -0.01639 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00847 0.00000 0.00000
|
|
93 13F+3 -0.00416 0.00260 0.00000 0.00670 -0.03837
|
|
94 13F-3 0.00704 0.02617 0.00000 -0.01526 0.01788
|
|
95 14F 0 0.00000 0.00000 0.32481 0.00000 0.00000
|
|
96 14F+1 -0.36223 0.13402 0.00000 0.42361 0.08407
|
|
97 14F-1 0.05675 -0.17876 0.00000 -0.06039 0.02360
|
|
98 14F+2 0.00000 0.00000 0.26445 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 -0.10720 0.00000 0.00000
|
|
100 14F+3 -0.04733 -0.23198 0.00000 0.04181 0.66547
|
|
101 14F-3 -0.05135 -0.13792 0.00000 -0.01895 -0.07151
|
|
102 15G 0 -0.00716 0.00041 0.00000 -0.00446 0.00257
|
|
103 15G+1 0.00000 0.00000 0.00064 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00716 0.00000 0.00000
|
|
105 15G+2 0.01102 0.01104 0.00000 -0.01720 -0.00120
|
|
106 15G-2 0.00258 -0.00634 0.00000 0.01181 -0.01543
|
|
107 15G+3 0.00000 0.00000 -0.00105 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00970 0.00000 0.00000
|
|
109 15G+4 -0.02035 -0.00844 0.00000 -0.01871 0.06224
|
|
110 15G-4 0.00821 -0.00303 0.00000 -0.01059 0.03130
|
|
111 3 H 1S 0.03419 -0.01753 0.00000 0.04338 0.01478
|
|
112 2S -0.77988 0.45410 0.00000 1.13730 0.87035
|
|
113 3S 3.60679 1.74363 0.00000 9.99744 6.19370
|
|
114 4S -0.03389 0.08312 0.00000 0.31584 0.42454
|
|
115 5PX -0.03949 0.02571 0.00000 -0.18544 -0.15614
|
|
116 5PY 0.04138 0.14231 0.00000 0.03811 -0.05092
|
|
117 5PZ 0.00000 0.00000 0.03771 0.00000 0.00000
|
|
118 6PX 0.16264 -0.07680 0.00000 2.04338 1.71242
|
|
119 6PY -0.39620 -1.42847 0.00000 -0.38184 0.52221
|
|
120 6PZ 0.00000 0.00000 -0.33781 0.00000 0.00000
|
|
121 7PX 1.18214 0.51432 0.00000 3.78526 2.88228
|
|
122 7PY -1.23850 -0.41949 0.00000 -0.48692 0.28477
|
|
123 7PZ 0.00000 0.00000 -0.89420 0.00000 0.00000
|
|
124 8D 0 0.01350 -0.01198 0.00000 -0.00965 0.02023
|
|
125 8D+1 0.00000 0.00000 0.05418 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.01957 0.00000 0.00000
|
|
127 8D+2 0.00905 0.02816 0.00000 -0.00974 -0.02028
|
|
128 8D-2 0.03535 0.02916 0.00000 -0.01954 -0.02730
|
|
129 9D 0 -0.26744 -0.00850 0.00000 -0.53199 -0.65605
|
|
130 9D+1 0.00000 0.00000 -0.61189 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 -0.13566 0.00000 0.00000
|
|
132 9D+2 -0.07327 -0.38277 0.00000 1.14887 1.22975
|
|
133 9D-2 -0.72656 -0.92501 0.00000 -0.18909 0.35102
|
|
134 10F 0 0.00000 0.00000 -0.02069 0.00000 0.00000
|
|
135 10F+1 -0.01599 -0.02309 0.00000 -0.05730 -0.02000
|
|
136 10F-1 0.02961 -0.00099 0.00000 0.00511 -0.00244
|
|
137 10F+2 0.00000 0.00000 -0.00775 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.02933 0.00000 0.00000
|
|
139 10F+3 0.01235 -0.04971 0.00000 0.04961 0.07763
|
|
140 10F-3 -0.03626 -0.05101 0.00000 -0.02643 0.00322
|
|
141 4 H 1S -0.00455 0.01283 0.00000 -0.01780 0.01340
|
|
142 2S 0.24286 0.21828 0.00000 -0.65388 0.55999
|
|
143 3S -0.29298 6.78039 0.00000 -3.05497 0.81551
|
|
144 4S -0.19100 0.14932 0.00000 -0.39307 -0.02188
|
|
145 5PX -0.02426 0.15053 0.00000 -0.09876 0.08966
|
|
146 5PY -0.03911 -0.02370 0.00000 0.00543 0.06684
|
|
147 5PZ 0.00000 0.00000 0.00550 0.00000 0.00000
|
|
148 6PX 0.20400 -1.65832 0.00000 1.02132 -0.83718
|
|
149 6PY 0.50482 0.42337 0.00000 -0.05207 -0.82929
|
|
150 6PZ 0.00000 0.00000 -0.03631 0.00000 0.00000
|
|
151 7PX 0.36944 -2.71885 0.00000 1.42079 -0.65273
|
|
152 7PY 0.17820 1.73043 0.00000 -0.03000 -0.44266
|
|
153 7PZ 0.00000 0.00000 0.07800 0.00000 0.00000
|
|
154 8D 0 -0.05326 0.02865 0.00000 0.03743 -0.01215
|
|
155 8D+1 0.00000 0.00000 -0.00214 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00000 -0.00681 0.00000 0.00000
|
|
157 8D+2 0.06067 0.00160 0.00000 -0.01662 0.01263
|
|
158 8D-2 -0.02469 0.01714 0.00000 0.02386 0.00427
|
|
159 9D 0 0.43330 -1.03991 0.00000 0.03870 -0.15792
|
|
160 9D+1 0.00000 0.00000 0.00082 0.00000 0.00000
|
|
161 9D-1 0.00000 0.00000 0.13092 0.00000 0.00000
|
|
162 9D+2 -0.58965 0.57309 0.00000 -0.66439 0.72781
|
|
163 9D-2 -0.16138 -1.01080 0.00000 -0.01252 0.65722
|
|
164 10F 0 0.00000 0.00000 0.01177 0.00000 0.00000
|
|
165 10F+1 0.02819 0.06582 0.00000 -0.07054 0.04699
|
|
166 10F-1 -0.02286 -0.02783 0.00000 -0.00209 0.03549
|
|
167 10F+2 0.00000 0.00000 0.02316 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00208 0.00000 0.00000
|
|
169 10F+3 0.00606 -0.03298 0.00000 0.06790 -0.15816
|
|
170 10F-3 0.05172 0.09230 0.00000 -0.03455 -0.06549
|
|
171 5 H 1S -0.02804 -0.01843 -0.04472 -0.01321 0.01347
|
|
172 2S -1.25025 0.72431 -1.05693 -0.15066 -0.24733
|
|
173 3S -7.88255 -1.87180 -9.99220 -3.21496 -1.33827
|
|
174 4S -0.41823 -0.10124 -0.27690 -0.07259 0.05429
|
|
175 5PX -0.02449 -0.00171 -0.11858 -0.00063 -0.03300
|
|
176 5PY -0.04887 0.01596 -0.01688 -0.01195 0.03628
|
|
177 5PZ -0.13492 -0.03275 -0.17940 -0.06889 -0.03289
|
|
178 6PX 0.40415 -0.03455 1.23034 0.02959 0.37831
|
|
179 6PY 0.62311 -0.18258 0.23986 0.10585 -0.36575
|
|
180 6PZ 1.62743 0.16715 1.92690 0.67238 0.34424
|
|
181 7PX 1.03844 0.32711 2.20422 0.16135 -0.18916
|
|
182 7PY 0.94651 0.03736 0.88840 0.25623 -0.28346
|
|
183 7PZ 2.59405 1.20891 3.12515 1.26899 0.92844
|
|
184 8D 0 0.02024 0.04263 -0.01519 0.02956 0.01065
|
|
185 8D+1 -0.02478 0.03234 0.02063 -0.01324 -0.01667
|
|
186 8D-1 -0.01694 0.01215 -0.01802 -0.02110 -0.01130
|
|
187 8D+2 -0.01220 0.03772 0.01726 -0.00980 -0.00108
|
|
188 8D-2 -0.01027 0.00581 -0.01923 0.00354 -0.00493
|
|
189 9D 0 -0.80700 -0.53469 -0.69527 -0.55787 -0.38278
|
|
190 9D+1 -0.30936 -0.27937 -1.17022 -0.07152 -0.15952
|
|
191 9D-1 -0.34966 -0.24284 -0.27662 0.01785 0.18418
|
|
192 9D+2 0.10184 -0.29573 -0.43182 0.06059 -0.15871
|
|
193 9D-2 -0.08779 -0.09222 -0.08466 -0.12247 0.07207
|
|
194 10F 0 0.01495 0.01480 0.04009 0.00213 0.01532
|
|
195 10F+1 0.04179 -0.00231 0.07782 0.02316 0.02589
|
|
196 10F-1 0.03433 -0.00001 0.03111 0.02653 0.00866
|
|
197 10F+2 0.00236 -0.02057 0.02827 0.00256 0.05649
|
|
198 10F-2 0.02388 0.02078 0.04400 0.01264 -0.01985
|
|
199 10F+3 -0.00080 0.01855 0.01228 0.01456 -0.02389
|
|
200 10F-3 0.01033 0.01072 0.02373 -0.00722 -0.00546
|
|
201 6 H 1S -0.02804 -0.01843 0.04472 -0.01321 0.01347
|
|
202 2S -1.25025 0.72431 1.05693 -0.15066 -0.24733
|
|
203 3S -7.88255 -1.87180 9.99220 -3.21496 -1.33827
|
|
204 4S -0.41823 -0.10124 0.27690 -0.07259 0.05429
|
|
205 5PX -0.02449 -0.00171 0.11858 -0.00063 -0.03300
|
|
206 5PY -0.04887 0.01596 0.01688 -0.01195 0.03628
|
|
207 5PZ 0.13492 0.03275 -0.17940 0.06889 0.03289
|
|
208 6PX 0.40415 -0.03455 -1.23034 0.02959 0.37831
|
|
209 6PY 0.62311 -0.18258 -0.23986 0.10585 -0.36575
|
|
210 6PZ -1.62743 -0.16715 1.92690 -0.67238 -0.34424
|
|
211 7PX 1.03844 0.32711 -2.20422 0.16135 -0.18916
|
|
212 7PY 0.94651 0.03736 -0.88840 0.25623 -0.28346
|
|
213 7PZ -2.59405 -1.20891 3.12515 -1.26899 -0.92844
|
|
214 8D 0 0.02024 0.04263 0.01519 0.02956 0.01065
|
|
215 8D+1 0.02478 -0.03234 0.02063 0.01324 0.01667
|
|
216 8D-1 0.01694 -0.01215 -0.01802 0.02110 0.01130
|
|
217 8D+2 -0.01220 0.03772 -0.01726 -0.00980 -0.00108
|
|
218 8D-2 -0.01027 0.00581 0.01923 0.00354 -0.00493
|
|
219 9D 0 -0.80700 -0.53469 0.69527 -0.55787 -0.38278
|
|
220 9D+1 0.30936 0.27937 -1.17022 0.07152 0.15952
|
|
221 9D-1 0.34966 0.24284 -0.27662 -0.01785 -0.18418
|
|
222 9D+2 0.10184 -0.29573 0.43182 0.06059 -0.15871
|
|
223 9D-2 -0.08779 -0.09222 0.08466 -0.12247 0.07207
|
|
224 10F 0 -0.01495 -0.01480 0.04009 -0.00213 -0.01532
|
|
225 10F+1 0.04179 -0.00231 -0.07782 0.02316 0.02589
|
|
226 10F-1 0.03433 -0.00001 -0.03111 0.02653 0.00866
|
|
227 10F+2 -0.00236 0.02057 0.02827 -0.00256 -0.05649
|
|
228 10F-2 -0.02388 -0.02078 0.04400 -0.01264 0.01985
|
|
229 10F+3 -0.00080 0.01855 -0.01228 0.01456 -0.02389
|
|
230 10F-3 0.01033 0.01072 -0.02373 -0.00722 -0.00546
|
|
101 102 103 104 105
|
|
V V V V V
|
|
Eigenvalues -- 3.97851 4.06656 4.11497 4.21843 4.24766
|
|
1 1 C 1S -0.07163 0.00000 0.00423 0.00000 0.02363
|
|
2 2S 0.37634 0.00000 -0.03564 0.00000 -0.06783
|
|
3 3S 1.13132 0.00000 -0.40107 0.00000 -0.34763
|
|
4 4S 10.23195 0.00000 0.38641 0.00000 -0.90974
|
|
5 5S 4.47369 0.00000 0.10288 0.00000 -0.80209
|
|
6 6PX 0.01428 0.00000 0.09602 0.00000 0.03039
|
|
7 6PY 0.05033 0.00000 -0.00848 0.00000 0.12300
|
|
8 6PZ 0.00000 -0.07020 0.00000 -0.00196 0.00000
|
|
9 7PX 0.02949 0.00000 0.55206 0.00000 0.32695
|
|
10 7PY 0.94823 0.00000 0.04788 0.00000 0.23832
|
|
11 7PZ 0.00000 -0.59962 0.00000 -0.14789 0.00000
|
|
12 8PX 0.43177 0.00000 2.85753 0.00000 1.27981
|
|
13 8PY 2.30734 0.00000 -0.63235 0.00000 -1.62917
|
|
14 8PZ 0.00000 -2.42139 0.00000 -0.29407 0.00000
|
|
15 9PX 0.10231 0.00000 0.80646 0.00000 0.37296
|
|
16 9PY 0.30022 0.00000 -0.04497 0.00000 -0.14626
|
|
17 9PZ 0.00000 -0.46440 0.00000 0.05622 0.00000
|
|
18 10D 0 -0.05518 0.00000 -0.05065 0.00000 -0.03188
|
|
19 10D+1 0.00000 0.04657 0.00000 -0.02165 0.00000
|
|
20 10D-1 0.00000 0.07231 0.00000 -0.02180 0.00000
|
|
21 10D+2 -0.06415 0.00000 0.04644 0.00000 -0.04427
|
|
22 10D-2 -0.01749 0.00000 -0.05576 0.00000 0.02444
|
|
23 11D 0 1.11544 0.00000 2.69265 0.00000 1.11196
|
|
24 11D+1 0.00000 -2.90007 0.00000 0.50552 0.00000
|
|
25 11D-1 0.00000 0.10773 0.00000 0.09142 0.00000
|
|
26 11D+2 1.34332 0.00000 -1.68111 0.00000 0.90045
|
|
27 11D-2 0.48325 0.00000 -0.23400 0.00000 0.59503
|
|
28 12D 0 0.39485 0.00000 2.47364 0.00000 0.22643
|
|
29 12D+1 0.00000 -2.61908 0.00000 1.00547 0.00000
|
|
30 12D-1 0.00000 0.78077 0.00000 -0.13421 0.00000
|
|
31 12D+2 0.71585 0.00000 -1.41889 0.00000 0.23540
|
|
32 12D-2 0.06722 0.00000 -1.54626 0.00000 0.54104
|
|
33 13F 0 0.00000 -0.00013 0.00000 0.05554 0.00000
|
|
34 13F+1 0.06665 0.00000 -0.00225 0.00000 -0.03586
|
|
35 13F-1 0.01628 0.00000 0.00117 0.00000 0.03316
|
|
36 13F+2 0.00000 0.00145 0.00000 0.04352 0.00000
|
|
37 13F-2 0.00000 -0.02428 0.00000 -0.04420 0.00000
|
|
38 13F+3 -0.01334 0.00000 0.00826 0.00000 -0.06166
|
|
39 13F-3 0.01936 0.00000 0.00101 0.00000 -0.02124
|
|
40 14F 0 0.00000 -0.61958 0.00000 -1.12492 0.00000
|
|
41 14F+1 0.45206 0.00000 0.18687 0.00000 1.14501
|
|
42 14F-1 0.06227 0.00000 1.18025 0.00000 -0.64498
|
|
43 14F+2 0.00000 -0.58540 0.00000 -0.08820 0.00000
|
|
44 14F-2 0.00000 -0.84363 0.00000 1.13779 0.00000
|
|
45 14F+3 -0.32001 0.00000 0.85902 0.00000 0.76606
|
|
46 14F-3 -0.60374 0.00000 -0.62785 0.00000 -0.17795
|
|
47 15G 0 -0.00608 0.00000 0.00809 0.00000 0.00700
|
|
48 15G+1 0.00000 -0.05509 0.00000 -0.07715 0.00000
|
|
49 15G-1 0.00000 -0.00786 0.00000 -0.10399 0.00000
|
|
50 15G+2 -0.00292 0.00000 0.05446 0.00000 0.05058
|
|
51 15G-2 0.07573 0.00000 0.01179 0.00000 0.07861
|
|
52 15G+3 0.00000 -0.07274 0.00000 -0.13854 0.00000
|
|
53 15G-3 0.00000 -0.00566 0.00000 -0.03333 0.00000
|
|
54 15G+4 0.05145 0.00000 -0.01935 0.00000 -0.13298
|
|
55 15G-4 -0.00782 0.00000 0.02584 0.00000 0.05026
|
|
56 2 O 1S -0.00921 0.00000 -0.00402 0.00000 -0.03252
|
|
57 2S -0.00534 0.00000 0.02173 0.00000 0.10476
|
|
58 3S -0.29440 0.00000 0.13390 0.00000 0.39292
|
|
59 4S 1.07292 0.00000 -0.02796 0.00000 -0.23433
|
|
60 5S 1.98842 0.00000 -0.94582 0.00000 -0.01922
|
|
61 6PX -0.00678 0.00000 0.03336 0.00000 -0.03263
|
|
62 6PY 0.03315 0.00000 0.01674 0.00000 0.02867
|
|
63 6PZ 0.00000 -0.02650 0.00000 0.00919 0.00000
|
|
64 7PX -0.07395 0.00000 0.18187 0.00000 -0.29762
|
|
65 7PY 0.00081 0.00000 0.12514 0.00000 -0.06854
|
|
66 7PZ 0.00000 -0.12722 0.00000 0.11931 0.00000
|
|
67 8PX 0.97002 0.00000 -0.32340 0.00000 1.10017
|
|
68 8PY 0.26682 0.00000 -0.54403 0.00000 0.94628
|
|
69 8PZ 0.00000 0.25320 0.00000 -0.74490 0.00000
|
|
70 9PX 0.55507 0.00000 -0.69647 0.00000 0.02618
|
|
71 9PY 0.48434 0.00000 -0.00776 0.00000 0.33659
|
|
72 9PZ 0.00000 0.03134 0.00000 -0.24475 0.00000
|
|
73 10D 0 0.00515 0.00000 -0.00350 0.00000 0.02021
|
|
74 10D+1 0.00000 -0.00408 0.00000 -0.00703 0.00000
|
|
75 10D-1 0.00000 -0.00596 0.00000 0.00580 0.00000
|
|
76 10D+2 -0.00397 0.00000 0.00180 0.00000 0.00334
|
|
77 10D-2 0.01097 0.00000 -0.00227 0.00000 -0.00053
|
|
78 11D 0 0.12739 0.00000 -0.00519 0.00000 -0.36885
|
|
79 11D+1 0.00000 0.18472 0.00000 0.66787 0.00000
|
|
80 11D-1 0.00000 0.29680 0.00000 -0.27097 0.00000
|
|
81 11D+2 0.20260 0.00000 -0.05067 0.00000 0.01076
|
|
82 11D-2 -0.08384 0.00000 -0.13589 0.00000 0.08415
|
|
83 12D 0 -0.57177 0.00000 0.14071 0.00000 -0.22641
|
|
84 12D+1 0.00000 0.06159 0.00000 -0.74940 0.00000
|
|
85 12D-1 0.00000 -0.23669 0.00000 0.10578 0.00000
|
|
86 12D+2 -0.17424 0.00000 0.12794 0.00000 0.15027
|
|
87 12D-2 -0.17905 0.00000 -0.03949 0.00000 1.13766
|
|
88 13F 0 0.00000 -0.00096 0.00000 -0.02895 0.00000
|
|
89 13F+1 -0.01698 0.00000 -0.00383 0.00000 0.02976
|
|
90 13F-1 0.00361 0.00000 -0.00466 0.00000 0.05728
|
|
91 13F+2 0.00000 -0.00749 0.00000 0.00150 0.00000
|
|
92 13F-2 0.00000 -0.01249 0.00000 -0.04695 0.00000
|
|
93 13F+3 0.00081 0.00000 0.00266 0.00000 0.00822
|
|
94 13F-3 0.02063 0.00000 0.00125 0.00000 0.00355
|
|
95 14F 0 0.00000 0.02749 0.00000 0.55734 0.00000
|
|
96 14F+1 0.17542 0.00000 0.04868 0.00000 -0.45242
|
|
97 14F-1 0.02929 0.00000 0.06311 0.00000 -0.81725
|
|
98 14F+2 0.00000 0.11024 0.00000 -0.08541 0.00000
|
|
99 14F-2 0.00000 0.21036 0.00000 0.79354 0.00000
|
|
100 14F+3 0.09098 0.00000 -0.06071 0.00000 -0.06620
|
|
101 14F-3 -0.31176 0.00000 -0.02253 0.00000 -0.00940
|
|
102 15G 0 0.01199 0.00000 -0.00858 0.00000 -0.00187
|
|
103 15G+1 0.00000 0.00588 0.00000 0.04542 0.00000
|
|
104 15G-1 0.00000 0.00896 0.00000 -0.01386 0.00000
|
|
105 15G+2 0.00352 0.00000 -0.00610 0.00000 -0.00911
|
|
106 15G-2 0.00242 0.00000 -0.00329 0.00000 -0.00521
|
|
107 15G+3 0.00000 0.00691 0.00000 -0.02986 0.00000
|
|
108 15G-3 0.00000 0.00700 0.00000 0.03823 0.00000
|
|
109 15G+4 0.01389 0.00000 0.00144 0.00000 0.01833
|
|
110 15G-4 -0.01016 0.00000 -0.00472 0.00000 -0.00352
|
|
111 3 H 1S -0.04161 0.00000 -0.01363 0.00000 0.02030
|
|
112 2S 0.20469 0.00000 1.44359 0.00000 -0.12995
|
|
113 3S -4.66086 0.00000 4.57754 0.00000 2.16798
|
|
114 4S -0.38650 0.00000 0.30807 0.00000 0.26338
|
|
115 5PX 0.06471 0.00000 -0.10787 0.00000 -0.03602
|
|
116 5PY -0.07203 0.00000 0.07369 0.00000 0.00658
|
|
117 5PZ 0.00000 0.10619 0.00000 -0.01447 0.00000
|
|
118 6PX -0.65913 0.00000 1.30836 0.00000 0.37125
|
|
119 6PY 0.81591 0.00000 -0.81787 0.00000 0.02523
|
|
120 6PZ 0.00000 -1.02854 0.00000 0.08761 0.00000
|
|
121 7PX -1.87930 0.00000 1.24919 0.00000 0.97168
|
|
122 7PY 1.14805 0.00000 -1.64118 0.00000 0.12448
|
|
123 7PZ 0.00000 -1.55678 0.00000 0.53833 0.00000
|
|
124 8D 0 -0.03816 0.00000 0.00929 0.00000 -0.01760
|
|
125 8D+1 0.00000 0.10868 0.00000 -0.02644 0.00000
|
|
126 8D-1 0.00000 -0.00963 0.00000 -0.02561 0.00000
|
|
127 8D+2 0.02756 0.00000 0.05029 0.00000 -0.05597
|
|
128 8D-2 -0.06068 0.00000 0.03824 0.00000 -0.04022
|
|
129 9D 0 0.64088 0.00000 -0.55056 0.00000 0.16391
|
|
130 9D+1 0.00000 -1.38468 0.00000 0.30465 0.00000
|
|
131 9D-1 0.00000 0.14199 0.00000 0.21651 0.00000
|
|
132 9D+2 -0.32858 0.00000 0.05742 0.00000 0.59133
|
|
133 9D-2 1.08580 0.00000 -0.93600 0.00000 0.04829
|
|
134 10F 0 0.00000 0.01623 0.00000 -0.06653 0.00000
|
|
135 10F+1 -0.00560 0.00000 0.00606 0.00000 -0.00942
|
|
136 10F-1 -0.02834 0.00000 -0.00751 0.00000 0.01352
|
|
137 10F+2 0.00000 -0.02452 0.00000 -0.05579 0.00000
|
|
138 10F-2 0.00000 0.00791 0.00000 -0.00287 0.00000
|
|
139 10F+3 0.02458 0.00000 0.02061 0.00000 -0.03820
|
|
140 10F-3 0.02296 0.00000 -0.03218 0.00000 -0.03977
|
|
141 4 H 1S -0.00644 0.00000 -0.01198 0.00000 -0.00688
|
|
142 2S -0.40063 0.00000 0.12240 0.00000 -0.35718
|
|
143 3S -2.06945 0.00000 0.22068 0.00000 0.53221
|
|
144 4S 0.03925 0.00000 -0.02523 0.00000 0.05241
|
|
145 5PX -0.03737 0.00000 -0.02750 0.00000 -0.00442
|
|
146 5PY 0.00679 0.00000 -0.02126 0.00000 0.05344
|
|
147 5PZ 0.00000 0.00876 0.00000 -0.04058 0.00000
|
|
148 6PX 0.62650 0.00000 0.12184 0.00000 0.07580
|
|
149 6PY -0.15554 0.00000 0.20512 0.00000 -0.73372
|
|
150 6PZ 0.00000 -0.12912 0.00000 0.52091 0.00000
|
|
151 7PX 0.46696 0.00000 -0.05965 0.00000 -0.53087
|
|
152 7PY -0.48990 0.00000 -0.31406 0.00000 -0.21897
|
|
153 7PZ 0.00000 0.14756 0.00000 0.30712 0.00000
|
|
154 8D 0 0.02296 0.00000 -0.00939 0.00000 -0.00378
|
|
155 8D+1 0.00000 -0.00987 0.00000 -0.09757 0.00000
|
|
156 8D-1 0.00000 0.02036 0.00000 0.05315 0.00000
|
|
157 8D+2 -0.04192 0.00000 0.01566 0.00000 -0.03480
|
|
158 8D-2 -0.00395 0.00000 0.00085 0.00000 0.00143
|
|
159 9D 0 0.09154 0.00000 0.04750 0.00000 0.03284
|
|
160 9D+1 0.00000 0.08564 0.00000 -0.29483 0.00000
|
|
161 9D-1 0.00000 -0.02918 0.00000 -0.19285 0.00000
|
|
162 9D+2 -0.01694 0.00000 -0.04336 0.00000 0.44703
|
|
163 9D-2 0.15486 0.00000 0.00040 0.00000 0.40341
|
|
164 10F 0 0.00000 -0.01691 0.00000 -0.12803 0.00000
|
|
165 10F+1 -0.03994 0.00000 -0.00170 0.00000 0.00770
|
|
166 10F-1 0.00467 0.00000 0.00152 0.00000 -0.04126
|
|
167 10F+2 0.00000 -0.02200 0.00000 0.12937 0.00000
|
|
168 10F-2 0.00000 -0.03636 0.00000 -0.11620 0.00000
|
|
169 10F+3 0.03421 0.00000 -0.00767 0.00000 -0.02159
|
|
170 10F-3 -0.02173 0.00000 0.00028 0.00000 -0.05723
|
|
171 5 H 1S -0.03350 -0.00319 0.00738 0.01107 0.01080
|
|
172 2S -0.07108 0.84417 -0.80280 -0.45178 -0.48305
|
|
173 3S -5.57069 3.64643 -2.02266 -0.21109 -0.15261
|
|
174 4S -0.54780 0.16036 -0.14038 -0.02728 0.01935
|
|
175 5PX -0.05282 -0.01513 -0.10765 0.03147 0.01187
|
|
176 5PY -0.05572 0.08511 -0.05074 0.03461 -0.05710
|
|
177 5PZ -0.08013 0.08186 0.00699 -0.04871 -0.01016
|
|
178 6PX 0.55911 0.08070 1.16646 -0.41774 -0.10665
|
|
179 6PY 0.61476 -0.92272 0.58448 -0.37888 0.84274
|
|
180 6PZ 0.85983 -0.91699 -0.00064 0.56751 0.10625
|
|
181 7PX 1.04076 0.25342 1.44633 -0.53875 -0.36347
|
|
182 7PY 1.43807 -1.46179 0.97745 -0.10997 0.55467
|
|
183 7PZ 1.98053 -1.21296 -0.39438 0.26807 -0.07500
|
|
184 8D 0 0.01944 -0.01170 -0.09906 0.00145 -0.02895
|
|
185 8D+1 0.03878 0.04227 0.03892 -0.00977 -0.02017
|
|
186 8D-1 0.05182 -0.03127 0.00902 0.00794 0.01045
|
|
187 8D+2 -0.01472 0.06082 0.01899 -0.02040 -0.02814
|
|
188 8D-2 0.02576 -0.00148 0.01690 -0.00704 0.01207
|
|
189 9D 0 -0.37337 0.40972 1.07425 -0.47004 0.24516
|
|
190 9D+1 -0.78370 -0.13633 -0.79099 0.13088 0.19577
|
|
191 9D-1 -0.93729 0.84018 -0.39508 0.09759 -0.49292
|
|
192 9D+2 0.23513 -0.75155 -0.28787 0.21319 0.50621
|
|
193 9D-2 -0.46388 0.27261 -0.38418 0.36370 -0.22202
|
|
194 10F 0 -0.00714 -0.00966 -0.01549 0.05525 -0.01114
|
|
195 10F+1 -0.01032 -0.00275 -0.00057 0.00666 0.01589
|
|
196 10F-1 0.00676 -0.03819 0.01279 -0.01407 0.02143
|
|
197 10F+2 0.00299 0.00466 0.01733 0.00732 -0.04929
|
|
198 10F-2 0.01989 -0.01396 0.01708 -0.02554 0.00130
|
|
199 10F+3 -0.00479 0.00952 -0.00523 0.03338 0.02636
|
|
200 10F-3 -0.01716 -0.02886 0.01859 -0.00576 0.02375
|
|
201 6 H 1S -0.03350 0.00319 0.00738 -0.01107 0.01080
|
|
202 2S -0.07108 -0.84417 -0.80280 0.45178 -0.48305
|
|
203 3S -5.57069 -3.64643 -2.02266 0.21109 -0.15261
|
|
204 4S -0.54780 -0.16036 -0.14038 0.02728 0.01935
|
|
205 5PX -0.05282 0.01513 -0.10765 -0.03147 0.01187
|
|
206 5PY -0.05572 -0.08511 -0.05074 -0.03461 -0.05710
|
|
207 5PZ 0.08013 0.08186 -0.00699 -0.04871 0.01016
|
|
208 6PX 0.55911 -0.08070 1.16646 0.41774 -0.10665
|
|
209 6PY 0.61476 0.92272 0.58448 0.37888 0.84274
|
|
210 6PZ -0.85983 -0.91699 0.00064 0.56751 -0.10625
|
|
211 7PX 1.04076 -0.25342 1.44633 0.53875 -0.36347
|
|
212 7PY 1.43807 1.46179 0.97745 0.10997 0.55467
|
|
213 7PZ -1.98053 -1.21296 0.39438 0.26807 0.07500
|
|
214 8D 0 0.01944 0.01170 -0.09906 -0.00145 -0.02895
|
|
215 8D+1 -0.03878 0.04227 -0.03892 -0.00977 0.02017
|
|
216 8D-1 -0.05182 -0.03127 -0.00902 0.00794 -0.01045
|
|
217 8D+2 -0.01472 -0.06082 0.01899 0.02040 -0.02814
|
|
218 8D-2 0.02576 0.00148 0.01690 0.00704 0.01207
|
|
219 9D 0 -0.37337 -0.40972 1.07425 0.47004 0.24516
|
|
220 9D+1 0.78370 -0.13633 0.79099 0.13088 -0.19577
|
|
221 9D-1 0.93729 0.84018 0.39508 0.09759 0.49292
|
|
222 9D+2 0.23513 0.75155 -0.28787 -0.21319 0.50621
|
|
223 9D-2 -0.46388 -0.27261 -0.38418 -0.36370 -0.22202
|
|
224 10F 0 0.00714 -0.00966 0.01549 0.05525 0.01114
|
|
225 10F+1 -0.01032 0.00275 -0.00057 -0.00666 0.01589
|
|
226 10F-1 0.00676 0.03819 0.01279 0.01407 0.02143
|
|
227 10F+2 -0.00299 0.00466 -0.01733 0.00732 0.04929
|
|
228 10F-2 -0.01989 -0.01396 -0.01708 -0.02554 -0.00130
|
|
229 10F+3 -0.00479 -0.00952 -0.00523 -0.03338 0.02636
|
|
230 10F-3 -0.01716 0.02886 0.01859 0.00576 0.02375
|
|
106 107 108 109 110
|
|
V V V V V
|
|
Eigenvalues -- 4.26402 4.40713 4.41087 4.41179 4.52156
|
|
1 1 C 1S 0.00000 -0.02106 0.00000 -0.02149 0.00072
|
|
2 2S 0.00000 0.04963 0.00000 -0.01357 -0.00525
|
|
3 3S 0.00000 -0.18281 0.00000 -1.84904 -0.28539
|
|
4 4S 0.00000 2.28047 0.00000 7.22015 2.32574
|
|
5 5S 0.00000 1.46676 0.00000 1.72531 1.83558
|
|
6 6PX 0.00000 0.06699 0.00000 0.02692 -0.03552
|
|
7 6PY 0.00000 -0.06737 0.00000 -0.20749 0.00428
|
|
8 6PZ 0.10572 0.00000 0.05106 0.00000 0.00000
|
|
9 7PX 0.00000 0.32664 0.00000 -0.04013 0.09721
|
|
10 7PY 0.00000 -0.29388 0.00000 0.18177 0.08872
|
|
11 7PZ 0.14026 0.00000 0.20479 0.00000 0.00000
|
|
12 8PX 0.00000 2.33891 0.00000 0.22266 -1.53692
|
|
13 8PY 0.00000 0.50020 0.00000 -4.99848 1.45201
|
|
14 8PZ 2.92348 0.00000 2.46401 0.00000 0.00000
|
|
15 9PX 0.00000 0.33653 0.00000 0.37243 -0.04072
|
|
16 9PY 0.00000 0.03739 0.00000 -0.61815 -0.04914
|
|
17 9PZ 0.40874 0.00000 0.53675 0.00000 0.00000
|
|
18 10D 0 0.00000 0.02300 0.00000 0.03860 0.00257
|
|
19 10D+1 -0.04738 0.00000 -0.00635 0.00000 0.00000
|
|
20 10D-1 0.01853 0.00000 0.04851 0.00000 0.00000
|
|
21 10D+2 0.00000 0.09366 0.00000 0.08514 -0.03913
|
|
22 10D-2 0.00000 0.04946 0.00000 0.01377 -0.02653
|
|
23 11D 0 0.00000 0.61068 0.00000 -0.66377 -0.28465
|
|
24 11D+1 1.29907 0.00000 1.19520 0.00000 0.00000
|
|
25 11D-1 0.98364 0.00000 0.83820 0.00000 0.00000
|
|
26 11D+2 0.00000 -1.26506 0.00000 -0.29583 0.32988
|
|
27 11D-2 0.00000 1.24713 0.00000 -0.24318 -0.38949
|
|
28 12D 0 0.00000 0.61904 0.00000 -0.79243 -0.06537
|
|
29 12D+1 0.90709 0.00000 1.43245 0.00000 0.00000
|
|
30 12D-1 0.27516 0.00000 0.19108 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.43042 0.00000 -0.75807 0.30825
|
|
32 12D-2 0.00000 0.90154 0.00000 0.27509 0.05245
|
|
33 13F 0 -0.01540 0.00000 -0.05512 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.02577 0.00000 -0.00667 0.00387
|
|
35 13F-1 0.00000 -0.00433 0.00000 0.01317 -0.00238
|
|
36 13F+2 0.00292 0.00000 -0.08483 0.00000 0.00000
|
|
37 13F-2 -0.02966 0.00000 -0.00721 0.00000 0.00000
|
|
38 13F+3 0.00000 -0.07330 0.00000 0.04940 0.01091
|
|
39 13F-3 0.00000 -0.00723 0.00000 0.02677 -0.04326
|
|
40 14F 0 0.25251 0.00000 0.43649 0.00000 0.00000
|
|
41 14F+1 0.00000 0.04660 0.00000 0.78486 0.13296
|
|
42 14F-1 0.00000 0.94171 0.00000 0.21305 -0.72616
|
|
43 14F+2 -0.40670 0.00000 0.71974 0.00000 0.00000
|
|
44 14F-2 1.68431 0.00000 0.50023 0.00000 0.00000
|
|
45 14F+3 0.00000 0.65964 0.00000 -0.52145 0.30915
|
|
46 14F-3 0.00000 -0.25295 0.00000 0.55566 0.89703
|
|
47 15G 0 0.00000 -0.04637 0.00000 0.08497 -0.00924
|
|
48 15G+1 0.02465 0.00000 0.01175 0.00000 0.00000
|
|
49 15G-1 0.15549 0.00000 0.14710 0.00000 0.00000
|
|
50 15G+2 0.00000 0.05165 0.00000 0.17276 -0.03383
|
|
51 15G-2 0.00000 0.06919 0.00000 0.00821 -0.01499
|
|
52 15G+3 -0.09643 0.00000 -0.01125 0.00000 0.00000
|
|
53 15G-3 0.04541 0.00000 0.17895 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00825 0.00000 0.27381 -0.08373
|
|
55 15G-4 0.00000 0.07605 0.00000 -0.00165 -0.17611
|
|
56 2 O 1S 0.00000 0.03418 0.00000 -0.04413 0.01384
|
|
57 2S 0.00000 -0.14713 0.00000 0.20508 -0.07581
|
|
58 3S 0.00000 -0.86278 0.00000 1.36025 -0.48651
|
|
59 4S 0.00000 0.80264 0.00000 -2.99756 0.00820
|
|
60 5S 0.00000 -1.11882 0.00000 -4.50049 1.71885
|
|
61 6PX 0.00000 -0.08188 0.00000 -0.01146 -0.03493
|
|
62 6PY 0.00000 0.01408 0.00000 0.13464 0.00701
|
|
63 6PZ -0.01347 0.00000 -0.03434 0.00000 0.00000
|
|
64 7PX 0.00000 -0.55158 0.00000 -0.42421 -0.33405
|
|
65 7PY 0.00000 0.14892 0.00000 1.13799 0.01027
|
|
66 7PZ -0.16510 0.00000 -0.09257 0.00000 0.00000
|
|
67 8PX 0.00000 1.70147 0.00000 0.48047 1.10893
|
|
68 8PY 0.00000 -0.52693 0.00000 -4.21270 0.03596
|
|
69 8PZ 0.87220 0.00000 0.01004 0.00000 0.00000
|
|
70 9PX 0.00000 0.42803 0.00000 0.13533 1.22863
|
|
71 9PY 0.00000 -0.67065 0.00000 -1.82649 0.34328
|
|
72 9PZ 0.01337 0.00000 -0.41517 0.00000 0.00000
|
|
73 10D 0 0.00000 -0.00057 0.00000 0.00400 -0.02483
|
|
74 10D+1 -0.00148 0.00000 -0.01077 0.00000 0.00000
|
|
75 10D-1 -0.00552 0.00000 -0.02591 0.00000 0.00000
|
|
76 10D+2 0.00000 -0.01397 0.00000 -0.00784 -0.00384
|
|
77 10D-2 0.00000 0.00983 0.00000 0.00526 0.01771
|
|
78 11D 0 0.00000 0.19841 0.00000 -0.17789 0.76974
|
|
79 11D+1 -0.22975 0.00000 0.52124 0.00000 0.00000
|
|
80 11D-1 0.38465 0.00000 0.74868 0.00000 0.00000
|
|
81 11D+2 0.00000 0.06475 0.00000 -0.35480 -0.12195
|
|
82 11D-2 0.00000 0.15425 0.00000 -0.04717 -0.80183
|
|
83 12D 0 0.00000 -0.18032 0.00000 0.50317 -1.29616
|
|
84 12D+1 1.41218 0.00000 -1.03685 0.00000 0.00000
|
|
85 12D-1 -0.59312 0.00000 -0.04872 0.00000 0.00000
|
|
86 12D+2 0.00000 1.24922 0.00000 2.14259 0.79713
|
|
87 12D-2 0.00000 0.58471 0.00000 -0.84171 0.81140
|
|
88 13F 0 0.04432 0.00000 -0.00667 0.00000 0.00000
|
|
89 13F+1 0.00000 0.04533 0.00000 0.03696 0.03211
|
|
90 13F-1 0.00000 -0.03508 0.00000 -0.03821 0.02943
|
|
91 13F+2 -0.04230 0.00000 0.04608 0.00000 0.00000
|
|
92 13F-2 -0.04038 0.00000 0.01325 0.00000 0.00000
|
|
93 13F+3 0.00000 0.01612 0.00000 -0.04078 0.00326
|
|
94 13F-3 0.00000 -0.02662 0.00000 0.01980 -0.00921
|
|
95 14F 0 -0.71153 0.00000 0.09814 0.00000 0.00000
|
|
96 14F+1 0.00000 -0.78521 0.00000 -0.46924 -0.49948
|
|
97 14F-1 0.00000 0.55326 0.00000 0.54147 -0.42434
|
|
98 14F+2 0.69510 0.00000 -0.79041 0.00000 0.00000
|
|
99 14F-2 0.53180 0.00000 -0.12440 0.00000 0.00000
|
|
100 14F+3 0.00000 -0.14784 0.00000 0.57116 0.19991
|
|
101 14F-3 0.00000 0.31016 0.00000 -0.19263 0.10573
|
|
102 15G 0 0.00000 0.01065 0.00000 0.00546 0.00988
|
|
103 15G+1 -0.03365 0.00000 0.01916 0.00000 0.00000
|
|
104 15G-1 0.02347 0.00000 0.00022 0.00000 0.00000
|
|
105 15G+2 0.00000 -0.01932 0.00000 -0.03147 -0.02469
|
|
106 15G-2 0.00000 0.01534 0.00000 0.01476 -0.00686
|
|
107 15G+3 0.02293 0.00000 -0.02524 0.00000 0.00000
|
|
108 15G-3 -0.01587 0.00000 0.02254 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00877 0.00000 0.00360 0.04745
|
|
110 15G-4 0.00000 -0.02067 0.00000 -0.02215 -0.00760
|
|
111 3 H 1S 0.00000 -0.01282 0.00000 -0.03197 0.02005
|
|
112 2S 0.00000 1.16911 0.00000 -0.93826 -0.76258
|
|
113 3S 0.00000 2.20542 0.00000 -0.22015 -2.27805
|
|
114 4S 0.00000 -0.02440 0.00000 0.23590 -0.08450
|
|
115 5PX 0.00000 -0.08623 0.00000 0.03653 0.03469
|
|
116 5PY 0.00000 0.00455 0.00000 -0.03908 0.03641
|
|
117 5PZ -0.05867 0.00000 -0.01044 0.00000 0.00000
|
|
118 6PX 0.00000 0.93867 0.00000 -0.50302 -0.67997
|
|
119 6PY 0.00000 -0.18374 0.00000 0.54852 -0.45999
|
|
120 6PZ 0.71189 0.00000 0.15258 0.00000 0.00000
|
|
121 7PX 0.00000 0.70805 0.00000 0.13932 -0.85534
|
|
122 7PY 0.00000 -0.22933 0.00000 0.46437 0.01070
|
|
123 7PZ 0.41409 0.00000 0.42655 0.00000 0.00000
|
|
124 8D 0 0.00000 -0.02172 0.00000 -0.00482 0.01339
|
|
125 8D+1 -0.03405 0.00000 -0.02758 0.00000 0.00000
|
|
126 8D-1 -0.01263 0.00000 0.01130 0.00000 0.00000
|
|
127 8D+2 0.00000 -0.00999 0.00000 -0.01648 -0.00508
|
|
128 8D-2 0.00000 -0.03405 0.00000 0.01145 0.02215
|
|
129 9D 0 0.00000 -0.13172 0.00000 0.18848 0.04103
|
|
130 9D+1 0.64334 0.00000 0.28454 0.00000 0.00000
|
|
131 9D-1 0.14894 0.00000 0.01528 0.00000 0.00000
|
|
132 9D+2 0.00000 0.32180 0.00000 0.20415 -0.41982
|
|
133 9D-2 0.00000 -0.13961 0.00000 0.30372 -0.29248
|
|
134 10F 0 -0.01912 0.00000 0.05392 0.00000 0.00000
|
|
135 10F+1 0.00000 -0.01097 0.00000 0.00209 -0.00839
|
|
136 10F-1 0.00000 0.01086 0.00000 -0.00436 -0.01526
|
|
137 10F+2 0.00566 0.00000 0.03458 0.00000 0.00000
|
|
138 10F-2 -0.01234 0.00000 0.01162 0.00000 0.00000
|
|
139 10F+3 0.00000 -0.02558 0.00000 0.03427 -0.01973
|
|
140 10F-3 0.00000 -0.02506 0.00000 0.08006 -0.02365
|
|
141 4 H 1S 0.00000 0.02648 0.00000 0.10216 0.02451
|
|
142 2S 0.00000 -1.35319 0.00000 -1.88972 -1.13457
|
|
143 3S 0.00000 0.18492 0.00000 1.18624 -1.05118
|
|
144 4S 0.00000 -0.13793 0.00000 -0.44199 -0.04511
|
|
145 5PX 0.00000 0.05615 0.00000 0.10590 0.02156
|
|
146 5PY 0.00000 0.02357 0.00000 -0.06349 0.02140
|
|
147 5PZ 0.07267 0.00000 -0.03526 0.00000 0.00000
|
|
148 6PX 0.00000 0.21703 0.00000 0.11555 0.24600
|
|
149 6PY 0.00000 -0.62396 0.00000 0.16103 -0.51243
|
|
150 6PZ -0.89899 0.00000 0.55544 0.00000 0.00000
|
|
151 7PX 0.00000 -0.38826 0.00000 -0.65384 -0.21956
|
|
152 7PY 0.00000 -0.01049 0.00000 0.34369 -0.15811
|
|
153 7PZ -0.60869 0.00000 0.35740 0.00000 0.00000
|
|
154 8D 0 0.00000 0.03663 0.00000 0.04324 0.04122
|
|
155 8D+1 0.05683 0.00000 -0.04180 0.00000 0.00000
|
|
156 8D-1 0.02526 0.00000 0.00279 0.00000 0.00000
|
|
157 8D+2 0.00000 -0.12998 0.00000 -0.03673 -0.00891
|
|
158 8D-2 0.00000 0.04410 0.00000 0.08767 0.10532
|
|
159 9D 0 0.00000 0.02194 0.00000 -0.36344 -0.12751
|
|
160 9D+1 0.59679 0.00000 -0.34004 0.00000 0.00000
|
|
161 9D-1 -0.44620 0.00000 0.30118 0.00000 0.00000
|
|
162 9D+2 0.00000 0.65893 0.00000 0.26965 0.23943
|
|
163 9D-2 0.00000 0.04189 0.00000 -0.56011 -0.16536
|
|
164 10F 0 0.10964 0.00000 -0.10120 0.00000 0.00000
|
|
165 10F+1 0.00000 -0.02813 0.00000 0.08027 -0.06047
|
|
166 10F-1 0.00000 0.04413 0.00000 0.00554 0.06768
|
|
167 10F+2 -0.11256 0.00000 0.03754 0.00000 0.00000
|
|
168 10F-2 0.04345 0.00000 -0.06704 0.00000 0.00000
|
|
169 10F+3 0.00000 0.05719 0.00000 -0.07159 -0.13119
|
|
170 10F-3 0.00000 -0.05639 0.00000 0.04820 -0.07025
|
|
171 5 H 1S 0.02440 -0.00855 -0.00892 -0.01548 0.00064
|
|
172 2S -1.27139 -0.64578 -0.90551 -0.28458 0.40971
|
|
173 3S -2.45248 -2.18056 -2.42227 -0.48132 -1.17901
|
|
174 4S -0.10165 -0.16716 -0.14093 -0.10707 -0.23683
|
|
175 5PX -0.02416 -0.04018 -0.01887 0.01202 0.02190
|
|
176 5PY 0.00460 -0.01068 -0.05168 -0.02121 0.00413
|
|
177 5PZ -0.07374 -0.04071 -0.06175 -0.00153 0.00608
|
|
178 6PX 0.33194 0.49288 0.18330 -0.04546 -0.22766
|
|
179 6PY -0.01478 0.04180 0.51676 0.36987 -0.00797
|
|
180 6PZ 0.94414 0.46274 0.67099 0.12111 0.02963
|
|
181 7PX 0.35367 0.38168 -0.03957 -0.25205 0.10666
|
|
182 7PY 0.33277 0.01840 0.50012 0.32821 0.40922
|
|
183 7PZ 0.66423 0.63344 0.63393 0.26652 0.41484
|
|
184 8D 0 0.01025 0.00487 0.00658 0.00427 0.00712
|
|
185 8D+1 -0.02204 0.01038 -0.01720 0.00102 -0.00186
|
|
186 8D-1 -0.02292 -0.01843 -0.01135 0.00394 0.00429
|
|
187 8D+2 -0.00188 0.02341 0.00918 -0.01734 -0.00391
|
|
188 8D-2 -0.00412 -0.00627 -0.01094 -0.00545 0.01356
|
|
189 9D 0 -0.37657 -0.15820 -0.27631 0.00203 -0.12123
|
|
190 9D+1 -0.18716 -0.27707 0.04904 0.04415 0.08926
|
|
191 9D-1 0.06539 0.00939 -0.25984 -0.22922 -0.07598
|
|
192 9D+2 -0.03969 -0.34638 0.00840 0.38411 0.13449
|
|
193 9D-2 -0.17666 0.07645 -0.07517 -0.03014 -0.13086
|
|
194 10F 0 -0.00820 -0.00993 -0.01371 -0.00475 -0.00474
|
|
195 10F+1 -0.00264 -0.00404 -0.01344 -0.02349 0.02481
|
|
196 10F-1 -0.00917 -0.00728 0.00150 0.02922 0.01287
|
|
197 10F+2 0.00094 -0.01028 -0.01927 -0.00689 -0.00992
|
|
198 10F-2 0.00470 0.00480 0.02154 0.01990 -0.01874
|
|
199 10F+3 0.03079 0.00525 -0.05379 -0.03627 0.01353
|
|
200 10F-3 -0.01059 -0.02066 -0.03281 0.02672 0.02102
|
|
201 6 H 1S -0.02440 -0.00855 0.00892 -0.01548 0.00064
|
|
202 2S 1.27139 -0.64578 0.90551 -0.28458 0.40971
|
|
203 3S 2.45248 -2.18056 2.42227 -0.48132 -1.17901
|
|
204 4S 0.10165 -0.16716 0.14093 -0.10707 -0.23683
|
|
205 5PX 0.02416 -0.04018 0.01887 0.01202 0.02190
|
|
206 5PY -0.00460 -0.01068 0.05168 -0.02121 0.00413
|
|
207 5PZ -0.07374 0.04071 -0.06175 0.00153 -0.00608
|
|
208 6PX -0.33194 0.49288 -0.18330 -0.04546 -0.22766
|
|
209 6PY 0.01478 0.04180 -0.51676 0.36987 -0.00797
|
|
210 6PZ 0.94414 -0.46274 0.67099 -0.12111 -0.02963
|
|
211 7PX -0.35367 0.38168 0.03957 -0.25205 0.10666
|
|
212 7PY -0.33277 0.01840 -0.50012 0.32821 0.40922
|
|
213 7PZ 0.66423 -0.63344 0.63393 -0.26652 -0.41484
|
|
214 8D 0 -0.01025 0.00487 -0.00658 0.00427 0.00712
|
|
215 8D+1 -0.02204 -0.01038 -0.01720 -0.00102 0.00186
|
|
216 8D-1 -0.02292 0.01843 -0.01135 -0.00394 -0.00429
|
|
217 8D+2 0.00188 0.02341 -0.00918 -0.01734 -0.00391
|
|
218 8D-2 0.00412 -0.00627 0.01094 -0.00545 0.01356
|
|
219 9D 0 0.37657 -0.15820 0.27631 0.00203 -0.12123
|
|
220 9D+1 -0.18716 0.27707 0.04904 -0.04415 -0.08926
|
|
221 9D-1 0.06539 -0.00939 -0.25984 0.22922 0.07598
|
|
222 9D+2 0.03969 -0.34638 -0.00840 0.38411 0.13449
|
|
223 9D-2 0.17666 0.07645 0.07517 -0.03014 -0.13086
|
|
224 10F 0 -0.00820 0.00993 -0.01371 0.00475 0.00474
|
|
225 10F+1 0.00264 -0.00404 0.01344 -0.02349 0.02481
|
|
226 10F-1 0.00917 -0.00728 -0.00150 0.02922 0.01287
|
|
227 10F+2 0.00094 0.01028 -0.01927 0.00689 0.00992
|
|
228 10F-2 0.00470 -0.00480 0.02154 -0.01990 0.01874
|
|
229 10F+3 -0.03079 0.00525 0.05379 -0.03627 0.01353
|
|
230 10F-3 0.01059 -0.02066 0.03281 0.02672 0.02102
|
|
111 112 113 114 115
|
|
V V V V V
|
|
Eigenvalues -- 4.64932 4.71944 4.94199 4.98995 5.15239
|
|
1 1 C 1S 0.03179 0.00000 0.00000 0.01655 -0.01054
|
|
2 2S -0.15251 0.00000 0.00000 0.00440 0.06080
|
|
3 3S -0.85518 0.00000 0.00000 0.03025 0.70349
|
|
4 4S -1.19168 0.00000 0.00000 1.25081 -0.79870
|
|
5 5S -1.18804 0.00000 0.00000 -0.52520 0.15280
|
|
6 6PX -0.00224 0.00000 0.00000 -0.07656 -0.03894
|
|
7 6PY -0.06375 0.00000 0.00000 0.40325 0.03564
|
|
8 6PZ 0.00000 0.03564 0.04992 0.00000 0.00000
|
|
9 7PX -0.19093 0.00000 0.00000 -0.07423 -0.02782
|
|
10 7PY 0.61434 0.00000 0.00000 -0.74278 -0.39736
|
|
11 7PZ 0.00000 0.28359 0.06418 0.00000 0.00000
|
|
12 8PX 0.49930 0.00000 0.00000 -0.91329 0.12037
|
|
13 8PY -0.43344 0.00000 0.00000 4.17155 0.88358
|
|
14 8PZ 0.00000 -1.09188 -0.13460 0.00000 0.00000
|
|
15 9PX -0.04718 0.00000 0.00000 -0.35066 0.17757
|
|
16 9PY -0.08110 0.00000 0.00000 0.78514 0.08765
|
|
17 9PZ 0.00000 -0.47577 -0.20104 0.00000 0.00000
|
|
18 10D 0 -0.07343 0.00000 0.00000 0.02637 0.10970
|
|
19 10D+1 0.00000 -0.02644 -0.02954 0.00000 0.00000
|
|
20 10D-1 0.00000 0.04368 0.03541 0.00000 0.00000
|
|
21 10D+2 -0.13194 0.00000 0.00000 0.04159 0.02660
|
|
22 10D-2 0.03336 0.00000 0.00000 0.02127 -0.11682
|
|
23 11D 0 0.28978 0.00000 0.00000 0.42353 -0.07184
|
|
24 11D+1 0.00000 -0.00849 0.03458 0.00000 0.00000
|
|
25 11D-1 0.00000 0.98267 0.57214 0.00000 0.00000
|
|
26 11D+2 0.23443 0.00000 0.00000 1.11083 -0.18913
|
|
27 11D-2 -0.14997 0.00000 0.00000 -0.23071 -0.76413
|
|
28 12D 0 0.48082 0.00000 0.00000 1.44477 0.66362
|
|
29 12D+1 0.00000 -0.79052 -0.46254 0.00000 0.00000
|
|
30 12D-1 0.00000 1.74483 0.95506 0.00000 0.00000
|
|
31 12D+2 -0.67293 0.00000 0.00000 1.28780 0.14034
|
|
32 12D-2 -0.65990 0.00000 0.00000 -0.25437 -1.72837
|
|
33 13F 0 0.00000 -0.05550 -0.01530 0.00000 0.00000
|
|
34 13F+1 0.02120 0.00000 0.00000 0.02592 0.00401
|
|
35 13F-1 -0.11318 0.00000 0.00000 0.07639 0.04711
|
|
36 13F+2 0.00000 -0.06006 -0.04633 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00259 -0.01713 0.00000 0.00000
|
|
38 13F+3 -0.00177 0.00000 0.00000 0.01970 0.13442
|
|
39 13F-3 -0.07939 0.00000 0.00000 0.20694 -0.00615
|
|
40 14F 0 0.00000 0.64271 -0.42476 0.00000 0.00000
|
|
41 14F+1 0.08979 0.00000 0.00000 0.52581 -0.35153
|
|
42 14F-1 0.54733 0.00000 0.00000 -0.27931 -0.58325
|
|
43 14F+2 0.00000 0.51372 0.44357 0.00000 0.00000
|
|
44 14F-2 0.00000 0.11927 0.38259 0.00000 0.00000
|
|
45 14F+3 -0.33473 0.00000 0.00000 -0.35408 -0.38718
|
|
46 14F-3 -0.13009 0.00000 0.00000 -0.71423 0.29929
|
|
47 15G 0 -0.09302 0.00000 0.00000 -0.08165 0.18435
|
|
48 15G+1 0.00000 0.10774 0.05143 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.08826 -0.06914 0.00000 0.00000
|
|
50 15G+2 -0.15462 0.00000 0.00000 -0.24207 -0.06090
|
|
51 15G-2 0.02015 0.00000 0.00000 0.14324 0.08918
|
|
52 15G+3 0.00000 -0.03055 -0.04040 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.12435 0.03079 0.00000 0.00000
|
|
54 15G+4 -0.03369 0.00000 0.00000 0.03679 -0.08965
|
|
55 15G-4 0.09048 0.00000 0.00000 -0.02263 0.08819
|
|
56 2 O 1S -0.00672 0.00000 0.00000 0.05113 0.02490
|
|
57 2S -0.00240 0.00000 0.00000 -0.26331 -0.13386
|
|
58 3S 0.03578 0.00000 0.00000 -1.71747 -0.95078
|
|
59 4S -1.47770 0.00000 0.00000 2.12570 1.42420
|
|
60 5S 2.55290 0.00000 0.00000 1.58218 1.99242
|
|
61 6PX -0.01776 0.00000 0.00000 -0.01565 -0.00938
|
|
62 6PY -0.00180 0.00000 0.00000 -0.02341 -0.00938
|
|
63 6PZ 0.00000 -0.08443 0.00074 0.00000 0.00000
|
|
64 7PX -0.27068 0.00000 0.00000 -0.10468 -0.12745
|
|
65 7PY 0.10199 0.00000 0.00000 -0.13282 -0.14700
|
|
66 7PZ 0.00000 -0.53888 0.16097 0.00000 0.00000
|
|
67 8PX 0.21881 0.00000 0.00000 -0.82528 0.77704
|
|
68 8PY -0.74313 0.00000 0.00000 1.60034 1.38140
|
|
69 8PZ 0.00000 1.91961 -1.33292 0.00000 0.00000
|
|
70 9PX -0.13841 0.00000 0.00000 -0.42962 0.22424
|
|
71 9PY 0.76266 0.00000 0.00000 0.25376 -0.03365
|
|
72 9PZ 0.00000 1.12486 0.29831 0.00000 0.00000
|
|
73 10D 0 -0.01707 0.00000 0.00000 0.00834 0.00580
|
|
74 10D+1 0.00000 -0.00627 0.03442 0.00000 0.00000
|
|
75 10D-1 0.00000 0.03923 0.00726 0.00000 0.00000
|
|
76 10D+2 -0.01007 0.00000 0.00000 0.03261 -0.01008
|
|
77 10D-2 -0.00148 0.00000 0.00000 -0.00322 -0.02749
|
|
78 11D 0 0.73689 0.00000 0.00000 -0.06390 0.01252
|
|
79 11D+1 0.00000 0.20640 -0.84065 0.00000 0.00000
|
|
80 11D-1 0.00000 -0.93473 -0.15670 0.00000 0.00000
|
|
81 11D+2 0.31269 0.00000 0.00000 -0.99450 -0.02404
|
|
82 11D-2 0.51678 0.00000 0.00000 0.22760 0.65997
|
|
83 12D 0 -1.18486 0.00000 0.00000 -0.41232 -0.54561
|
|
84 12D+1 0.00000 0.58969 -0.94435 0.00000 0.00000
|
|
85 12D-1 0.00000 1.88455 1.21430 0.00000 0.00000
|
|
86 12D+2 -0.73043 0.00000 0.00000 -0.32962 1.73135
|
|
87 12D-2 -1.84032 0.00000 0.00000 -1.31812 -0.53702
|
|
88 13F 0 0.00000 0.06578 -0.02902 0.00000 0.00000
|
|
89 13F+1 0.01690 0.00000 0.00000 0.00375 0.00652
|
|
90 13F-1 0.00971 0.00000 0.00000 -0.00717 0.00700
|
|
91 13F+2 0.00000 0.03606 0.05959 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00242 -0.04578 0.00000 0.00000
|
|
93 13F+3 -0.01969 0.00000 0.00000 0.00718 -0.07774
|
|
94 13F-3 0.07377 0.00000 0.00000 0.03233 -0.02380
|
|
95 14F 0 0.00000 -1.00940 0.65728 0.00000 0.00000
|
|
96 14F+1 -0.16386 0.00000 0.00000 -0.05048 -0.18952
|
|
97 14F-1 -0.09508 0.00000 0.00000 0.04412 -0.24305
|
|
98 14F+2 0.00000 -0.48212 -1.22047 0.00000 0.00000
|
|
99 14F-2 0.00000 -0.09907 0.87692 0.00000 0.00000
|
|
100 14F+3 0.14971 0.00000 0.00000 -0.20636 1.65862
|
|
101 14F-3 -1.14139 0.00000 0.00000 -0.77184 0.65571
|
|
102 15G 0 0.01366 0.00000 0.00000 0.00734 0.01188
|
|
103 15G+1 0.00000 -0.00105 0.01897 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00365 0.00017 0.00000 0.00000
|
|
105 15G+2 -0.01237 0.00000 0.00000 -0.02045 -0.01608
|
|
106 15G-2 0.02439 0.00000 0.00000 0.01092 -0.00653
|
|
107 15G+3 0.00000 0.00131 -0.00820 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00720 0.02058 0.00000 0.00000
|
|
109 15G+4 -0.01822 0.00000 0.00000 0.01519 0.03792
|
|
110 15G-4 -0.04259 0.00000 0.00000 -0.01842 -0.00637
|
|
111 3 H 1S 0.01304 0.00000 0.00000 0.01864 0.07256
|
|
112 2S 0.20543 0.00000 0.00000 -0.50152 -0.25542
|
|
113 3S 0.54714 0.00000 0.00000 -2.03803 -0.40361
|
|
114 4S 0.00633 0.00000 0.00000 -0.26117 -0.01517
|
|
115 5PX -0.02824 0.00000 0.00000 0.04493 -0.00455
|
|
116 5PY 0.01399 0.00000 0.00000 -0.04178 0.04645
|
|
117 5PZ 0.00000 0.00966 0.01367 0.00000 0.00000
|
|
118 6PX 0.16679 0.00000 0.00000 -0.40163 -0.09377
|
|
119 6PY 0.13198 0.00000 0.00000 0.38943 -0.43311
|
|
120 6PZ 0.00000 -0.01960 -0.26570 0.00000 0.00000
|
|
121 7PX -0.01632 0.00000 0.00000 -0.81077 -0.44188
|
|
122 7PY 0.04207 0.00000 0.00000 0.17541 -0.75244
|
|
123 7PZ 0.00000 -0.37729 -0.41315 0.00000 0.00000
|
|
124 8D 0 0.00163 0.00000 0.00000 -0.00124 -0.00033
|
|
125 8D+1 0.00000 0.00384 0.00155 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00499 -0.01361 0.00000 0.00000
|
|
127 8D+2 -0.01695 0.00000 0.00000 -0.02342 0.05789
|
|
128 8D-2 0.01287 0.00000 0.00000 0.00410 0.05955
|
|
129 9D 0 0.05458 0.00000 0.00000 0.08444 -0.07921
|
|
130 9D+1 0.00000 -0.10538 -0.22341 0.00000 0.00000
|
|
131 9D-1 0.00000 -0.04937 0.15600 0.00000 0.00000
|
|
132 9D+2 0.19730 0.00000 0.00000 -0.09808 -0.40123
|
|
133 9D-2 0.16287 0.00000 0.00000 0.20699 -0.33708
|
|
134 10F 0 0.00000 0.01868 -0.01186 0.00000 0.00000
|
|
135 10F+1 0.02050 0.00000 0.00000 0.00040 -0.06339
|
|
136 10F-1 0.07614 0.00000 0.00000 -0.01186 0.02614
|
|
137 10F+2 0.00000 0.02127 -0.05704 0.00000 0.00000
|
|
138 10F-2 0.00000 0.01905 0.00371 0.00000 0.00000
|
|
139 10F+3 -0.00678 0.00000 0.00000 0.00586 0.06893
|
|
140 10F-3 0.09625 0.00000 0.00000 -0.02590 -0.03373
|
|
141 4 H 1S 0.13317 0.00000 0.00000 0.10380 0.05041
|
|
142 2S -1.24112 0.00000 0.00000 -0.79572 -1.22766
|
|
143 3S -0.28821 0.00000 0.00000 1.95030 -1.59245
|
|
144 4S 0.01458 0.00000 0.00000 0.16490 -0.13886
|
|
145 5PX 0.14549 0.00000 0.00000 0.14203 0.10680
|
|
146 5PY -0.09490 0.00000 0.00000 -0.08928 0.12520
|
|
147 5PZ 0.00000 0.06717 -0.15248 0.00000 0.00000
|
|
148 6PX 0.09235 0.00000 0.00000 -0.32235 -0.19395
|
|
149 6PY 0.78965 0.00000 0.00000 0.90278 -1.54621
|
|
150 6PZ 0.00000 -0.63281 1.81125 0.00000 0.00000
|
|
151 7PX 0.16636 0.00000 0.00000 -0.61576 0.25894
|
|
152 7PY 0.25088 0.00000 0.00000 1.06397 -0.87359
|
|
153 7PZ 0.00000 -0.27709 0.64816 0.00000 0.00000
|
|
154 8D 0 0.06710 0.00000 0.00000 0.04361 0.05138
|
|
155 8D+1 0.00000 -0.05399 0.05657 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00636 -0.01391 0.00000 0.00000
|
|
157 8D+2 -0.08695 0.00000 0.00000 -0.04271 -0.06770
|
|
158 8D-2 -0.01488 0.00000 0.00000 0.07363 0.00335
|
|
159 9D 0 -0.21057 0.00000 0.00000 -0.44455 -0.15010
|
|
160 9D+1 0.00000 0.58565 -1.50740 0.00000 0.00000
|
|
161 9D-1 0.00000 -0.19989 0.42626 0.00000 0.00000
|
|
162 9D+2 0.06409 0.00000 0.00000 -0.11085 0.90178
|
|
163 9D-2 -0.60188 0.00000 0.00000 -0.97284 1.01914
|
|
164 10F 0 0.00000 -0.03719 -0.09828 0.00000 0.00000
|
|
165 10F+1 -0.00691 0.00000 0.00000 0.00199 -0.02091
|
|
166 10F-1 -0.09071 0.00000 0.00000 -0.01606 0.05338
|
|
167 10F+2 0.00000 0.01341 0.06738 0.00000 0.00000
|
|
168 10F-2 0.00000 0.05992 -0.04430 0.00000 0.00000
|
|
169 10F+3 0.06470 0.00000 0.00000 0.00283 -0.11014
|
|
170 10F-3 0.14859 0.00000 0.00000 0.01433 -0.08042
|
|
171 5 H 1S 0.01234 0.01853 0.02858 0.00145 -0.00960
|
|
172 2S -0.38180 -0.24055 -0.21217 -0.49311 0.40756
|
|
173 3S 0.62144 0.07329 -0.21206 -0.86519 -0.03601
|
|
174 4S 0.15404 0.15177 0.02635 0.05215 -0.03315
|
|
175 5PX -0.00719 -0.02326 0.00251 -0.01951 -0.00626
|
|
176 5PY 0.02218 -0.00678 -0.00072 -0.02911 -0.00052
|
|
177 5PZ 0.01066 -0.01887 -0.01497 -0.02866 0.03101
|
|
178 6PX 0.11921 0.18367 -0.14865 0.12634 -0.06984
|
|
179 6PY -0.08595 0.04854 -0.13658 0.15391 -0.03491
|
|
180 6PZ -0.02061 0.07737 0.26031 0.14009 -0.13727
|
|
181 7PX 0.19179 0.38596 0.12817 0.41890 0.26427
|
|
182 7PY 0.09353 -0.55380 -0.34669 0.08215 0.34418
|
|
183 7PZ -0.54074 0.05945 0.30247 -0.12849 -0.30048
|
|
184 8D 0 -0.02016 0.02758 0.01510 -0.02553 -0.01726
|
|
185 8D+1 -0.01555 0.01724 0.01152 -0.02818 -0.00455
|
|
186 8D-1 -0.00974 -0.02221 -0.01748 0.02824 0.01430
|
|
187 8D+2 -0.00254 0.03329 0.02147 -0.03065 -0.01272
|
|
188 8D-2 -0.01175 -0.00913 -0.01178 0.00229 0.03356
|
|
189 9D 0 0.26560 -0.08825 -0.29074 0.13103 0.12052
|
|
190 9D+1 -0.02370 -0.17045 -0.03629 -0.04999 0.01510
|
|
191 9D-1 0.08754 0.05822 0.02727 0.03082 0.00083
|
|
192 9D+2 0.01886 -0.26104 -0.12517 -0.00418 0.02772
|
|
193 9D-2 0.08946 -0.04825 0.15330 0.00138 -0.10503
|
|
194 10F 0 -0.00032 -0.03685 0.00475 0.03168 0.02251
|
|
195 10F+1 0.00719 -0.01592 -0.03473 0.03741 0.03296
|
|
196 10F-1 0.02620 -0.01450 -0.02082 -0.07990 -0.00288
|
|
197 10F+2 0.01239 -0.02944 -0.02510 0.08010 0.02936
|
|
198 10F-2 0.00605 -0.01887 -0.01501 -0.00270 -0.00724
|
|
199 10F+3 -0.02861 -0.03107 -0.02409 0.02345 0.02303
|
|
200 10F-3 0.04355 0.01096 -0.01534 -0.05029 -0.02792
|
|
201 6 H 1S 0.01234 -0.01853 -0.02858 0.00145 -0.00960
|
|
202 2S -0.38180 0.24055 0.21217 -0.49311 0.40756
|
|
203 3S 0.62144 -0.07329 0.21206 -0.86519 -0.03601
|
|
204 4S 0.15404 -0.15177 -0.02635 0.05215 -0.03315
|
|
205 5PX -0.00719 0.02326 -0.00251 -0.01951 -0.00626
|
|
206 5PY 0.02218 0.00678 0.00072 -0.02911 -0.00052
|
|
207 5PZ -0.01066 -0.01887 -0.01497 0.02866 -0.03101
|
|
208 6PX 0.11921 -0.18367 0.14865 0.12634 -0.06984
|
|
209 6PY -0.08595 -0.04854 0.13658 0.15391 -0.03491
|
|
210 6PZ 0.02061 0.07737 0.26031 -0.14009 0.13727
|
|
211 7PX 0.19179 -0.38596 -0.12817 0.41890 0.26427
|
|
212 7PY 0.09353 0.55380 0.34669 0.08215 0.34418
|
|
213 7PZ 0.54074 0.05945 0.30247 0.12849 0.30048
|
|
214 8D 0 -0.02016 -0.02758 -0.01510 -0.02553 -0.01726
|
|
215 8D+1 0.01555 0.01724 0.01152 0.02818 0.00455
|
|
216 8D-1 0.00974 -0.02221 -0.01748 -0.02824 -0.01430
|
|
217 8D+2 -0.00254 -0.03329 -0.02147 -0.03065 -0.01272
|
|
218 8D-2 -0.01175 0.00913 0.01178 0.00229 0.03356
|
|
219 9D 0 0.26560 0.08825 0.29074 0.13103 0.12052
|
|
220 9D+1 0.02370 -0.17045 -0.03629 0.04999 -0.01510
|
|
221 9D-1 -0.08754 0.05822 0.02727 -0.03082 -0.00083
|
|
222 9D+2 0.01886 0.26104 0.12517 -0.00418 0.02772
|
|
223 9D-2 0.08946 0.04825 -0.15330 0.00138 -0.10503
|
|
224 10F 0 0.00032 -0.03685 0.00475 -0.03168 -0.02251
|
|
225 10F+1 0.00719 0.01592 0.03473 0.03741 0.03296
|
|
226 10F-1 0.02620 0.01450 0.02082 -0.07990 -0.00288
|
|
227 10F+2 -0.01239 -0.02944 -0.02510 -0.08010 -0.02936
|
|
228 10F-2 -0.00605 -0.01887 -0.01501 0.00270 0.00724
|
|
229 10F+3 -0.02861 0.03107 0.02409 0.02345 0.02303
|
|
230 10F-3 0.04355 -0.01096 0.01534 -0.05029 -0.02792
|
|
116 117 118 119 120
|
|
V V V V V
|
|
Eigenvalues -- 5.38092 5.60823 5.68526 5.71776 5.82944
|
|
1 1 C 1S -0.01164 0.00000 -0.00180 0.00000 0.00000
|
|
2 2S 0.03798 0.00000 0.01355 0.00000 0.00000
|
|
3 3S 0.24416 0.00000 0.21180 0.00000 0.00000
|
|
4 4S 0.18522 0.00000 -0.29404 0.00000 0.00000
|
|
5 5S 0.23468 0.00000 0.06225 0.00000 0.00000
|
|
6 6PX -0.03218 0.00000 0.18586 0.00000 0.00000
|
|
7 6PY -0.17309 0.00000 -0.00852 0.00000 0.00000
|
|
8 6PZ 0.00000 0.30627 0.00000 0.06957 0.48505
|
|
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100 14F+3 -0.49883 0.00000 0.28658 0.00000 0.00000
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101 14F-3 0.90271 0.00000 0.34569 0.00000 0.00000
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102 15G 0 -0.00538 0.00000 -0.01810 0.00000 0.00000
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104 15G-1 0.00000 0.00437 0.00000 -0.01019 0.00016
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105 15G+2 0.00898 0.00000 -0.01374 0.00000 0.00000
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106 15G-2 -0.00527 0.00000 0.00436 0.00000 0.00000
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107 15G+3 0.00000 -0.01939 0.00000 0.01167 0.04298
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108 15G-3 0.00000 0.00716 0.00000 -0.00933 -0.01218
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109 15G+4 -0.00368 0.00000 0.02542 0.00000 0.00000
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110 15G-4 0.01541 0.00000 0.00215 0.00000 0.00000
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111 3 H 1S 0.02245 0.00000 -0.04127 0.00000 0.00000
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112 2S 0.45992 0.00000 0.12871 0.00000 0.00000
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113 3S 1.18296 0.00000 1.49441 0.00000 0.00000
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114 4S -0.05881 0.00000 0.12068 0.00000 0.00000
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115 5PX -0.05702 0.00000 -0.02096 0.00000 0.00000
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116 5PY -0.00043 0.00000 -0.04926 0.00000 0.00000
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118 6PX 0.32755 0.00000 0.01992 0.00000 0.00000
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119 6PY -0.06645 0.00000 -0.21739 0.00000 0.00000
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120 6PZ 0.00000 -0.80831 0.00000 0.42832 -0.42407
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122 7PY 0.36592 0.00000 -0.43554 0.00000 0.00000
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123 7PZ 0.00000 -0.73897 0.00000 0.23716 -0.66370
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127 8D+2 0.02309 0.00000 0.04377 0.00000 0.00000
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128 8D-2 0.00223 0.00000 -0.08812 0.00000 0.00000
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129 9D 0 0.07904 0.00000 -0.08331 0.00000 0.00000
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130 9D+1 0.00000 -0.66163 0.00000 0.20996 -0.57392
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131 9D-1 0.00000 0.22303 0.00000 -0.13846 -0.03832
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132 9D+2 0.12603 0.00000 -0.23972 0.00000 0.00000
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133 9D-2 0.17454 0.00000 -0.06216 0.00000 0.00000
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134 10F 0 0.00000 0.18758 0.00000 -0.15383 0.12887
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135 10F+1 -0.03731 0.00000 0.13837 0.00000 0.00000
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136 10F-1 -0.02141 0.00000 -0.15041 0.00000 0.00000
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137 10F+2 0.00000 -0.25073 0.00000 0.15543 -0.19482
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138 10F-2 0.00000 0.00201 0.00000 -0.25672 0.22587
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139 10F+3 -0.00908 0.00000 -0.01102 0.00000 0.00000
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140 10F-3 -0.00910 0.00000 -0.23338 0.00000 0.00000
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141 4 H 1S 0.21333 0.00000 0.02538 0.00000 0.00000
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142 2S 3.41771 0.00000 -0.13466 0.00000 0.00000
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143 3S 7.43048 0.00000 -0.84770 0.00000 0.00000
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144 4S -0.26817 0.00000 -0.07579 0.00000 0.00000
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145 5PX 0.39959 0.00000 0.07115 0.00000 0.00000
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146 5PY -0.14983 0.00000 0.08114 0.00000 0.00000
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147 5PZ 0.00000 0.00081 0.00000 0.02702 0.00962
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148 6PX -3.93042 0.00000 -0.29488 0.00000 0.00000
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149 6PY 1.01608 0.00000 -0.41680 0.00000 0.00000
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150 6PZ 0.00000 -0.01512 0.00000 0.04195 0.03689
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151 7PX -2.54179 0.00000 0.24246 0.00000 0.00000
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152 7PY 0.86538 0.00000 -0.09993 0.00000 0.00000
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153 7PZ 0.00000 0.00422 0.00000 0.17342 -0.02214
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154 8D 0 -0.10976 0.00000 0.00976 0.00000 0.00000
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155 8D+1 0.00000 0.00298 0.00000 -0.00593 -0.01849
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156 8D-1 0.00000 -0.03006 0.00000 -0.00012 0.00350
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157 8D+2 0.14054 0.00000 -0.03689 0.00000 0.00000
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158 8D-2 -0.08764 0.00000 -0.03031 0.00000 0.00000
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159 9D 0 -0.74304 0.00000 -0.06058 0.00000 0.00000
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160 9D+1 0.00000 0.04817 0.00000 -0.09716 -0.02632
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161 9D-1 0.00000 0.04336 0.00000 0.07835 -0.09387
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162 9D+2 1.11049 0.00000 0.24821 0.00000 0.00000
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163 9D-2 -0.64306 0.00000 0.17395 0.00000 0.00000
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164 10F 0 0.00000 -0.11171 0.00000 0.09791 -0.06872
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165 10F+1 0.29684 0.00000 -0.00073 0.00000 0.00000
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166 10F-1 -0.05168 0.00000 0.05979 0.00000 0.00000
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167 10F+2 0.00000 -0.07884 0.00000 0.07804 -0.09859
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168 10F-2 0.00000 0.08993 0.00000 0.00504 -0.09815
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169 10F+3 -0.26701 0.00000 -0.06253 0.00000 0.00000
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170 10F-3 0.28546 0.00000 0.05460 0.00000 0.00000
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171 5 H 1S -0.02300 0.09250 0.03106 0.02624 0.14347
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172 2S 0.12330 -0.21424 0.02475 -0.07489 -0.26737
|
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173 3S -0.20323 -1.72994 -0.83748 -0.50758 -2.60100
|
|
174 4S 0.04482 -0.22291 -0.06626 -0.09680 -0.43842
|
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175 5PX -0.00138 -0.02951 0.04676 0.00241 0.03288
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176 5PY -0.00465 0.03736 0.03031 0.01636 -0.02415
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177 5PZ 0.00609 0.01151 -0.02225 0.00111 0.01439
|
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178 6PX 0.03677 0.15295 -0.52417 0.59435 0.03297
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179 6PY 0.19293 0.13909 0.10175 0.13949 0.40878
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180 6PZ -0.06605 -0.11498 0.22108 -0.38460 -0.24074
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181 7PX 0.05245 0.40857 -0.23250 0.50473 0.54835
|
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182 7PY 0.22425 0.39766 0.40323 0.19193 0.67133
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183 7PZ -0.01935 0.30811 0.31319 -0.16335 0.41681
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184 8D 0 0.01993 -0.00929 -0.00699 0.07442 0.02735
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185 8D+1 0.01700 0.02763 0.02399 -0.04159 -0.06317
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186 8D-1 -0.00904 -0.10181 -0.01624 0.00476 -0.02717
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187 8D+2 0.03211 -0.02025 0.00547 -0.03398 0.02630
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188 8D-2 0.01001 0.00198 -0.06982 -0.09404 -0.03428
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189 9D 0 0.07973 0.27210 -0.20515 0.40516 0.42715
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190 9D+1 -0.02272 -0.05607 0.25061 -0.19780 0.10484
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191 9D-1 -0.18046 0.02937 -0.16273 0.07343 -0.16814
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192 9D+2 0.07867 0.07411 0.32151 -0.11089 0.03224
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193 9D-2 -0.16615 -0.05916 0.15608 -0.25229 -0.08262
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194 10F 0 -0.06374 -0.10357 0.14657 -0.25959 -0.21877
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195 10F+1 -0.02015 -0.13763 -0.10123 -0.04554 0.01753
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196 10F-1 0.02933 0.15616 0.03790 -0.13550 -0.07919
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197 10F+2 -0.07558 -0.02941 -0.11324 0.13240 -0.13937
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198 10F-2 0.03455 -0.06318 0.03837 0.16609 -0.02944
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199 10F+3 -0.00341 0.02648 -0.09154 -0.05956 -0.14476
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200 10F-3 -0.04401 0.10359 0.07735 0.19241 0.10404
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201 6 H 1S -0.02300 -0.09250 0.03106 -0.02624 -0.14347
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202 2S 0.12330 0.21424 0.02475 0.07489 0.26737
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203 3S -0.20323 1.72994 -0.83748 0.50758 2.60100
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204 4S 0.04482 0.22291 -0.06626 0.09680 0.43842
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205 5PX -0.00138 0.02951 0.04676 -0.00241 -0.03288
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206 5PY -0.00465 -0.03736 0.03031 -0.01636 0.02415
|
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207 5PZ -0.00609 0.01151 0.02225 0.00111 0.01439
|
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208 6PX 0.03677 -0.15295 -0.52417 -0.59435 -0.03297
|
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209 6PY 0.19293 -0.13909 0.10175 -0.13949 -0.40878
|
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210 6PZ 0.06605 -0.11498 -0.22108 -0.38460 -0.24074
|
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211 7PX 0.05245 -0.40857 -0.23250 -0.50473 -0.54835
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212 7PY 0.22425 -0.39766 0.40323 -0.19193 -0.67133
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213 7PZ 0.01935 0.30811 -0.31319 -0.16335 0.41681
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214 8D 0 0.01993 0.00929 -0.00699 -0.07442 -0.02735
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215 8D+1 -0.01700 0.02763 -0.02399 -0.04159 -0.06317
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216 8D-1 0.00904 -0.10181 0.01624 0.00476 -0.02717
|
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217 8D+2 0.03211 0.02025 0.00547 0.03398 -0.02630
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218 8D-2 0.01001 -0.00198 -0.06982 0.09404 0.03428
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219 9D 0 0.07973 -0.27210 -0.20515 -0.40516 -0.42715
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220 9D+1 0.02272 -0.05607 -0.25061 -0.19780 0.10484
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221 9D-1 0.18046 0.02937 0.16273 0.07343 -0.16814
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222 9D+2 0.07867 -0.07411 0.32151 0.11089 -0.03224
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223 9D-2 -0.16615 0.05916 0.15608 0.25229 0.08262
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224 10F 0 0.06374 -0.10357 -0.14657 -0.25959 -0.21877
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225 10F+1 -0.02015 0.13763 -0.10123 0.04554 -0.01753
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226 10F-1 0.02933 -0.15616 0.03790 0.13550 0.07919
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227 10F+2 0.07558 -0.02941 0.11324 0.13240 -0.13937
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228 10F-2 -0.03455 -0.06318 -0.03837 0.16609 -0.02944
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229 10F+3 -0.00341 -0.02648 -0.09154 0.05956 0.14476
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230 10F-3 -0.04401 -0.10359 0.07735 -0.19241 -0.10404
|
|
121 122 123 124 125
|
|
V V V V V
|
|
Eigenvalues -- 5.84848 5.94068 5.97574 6.03855 6.12593
|
|
1 1 C 1S -0.00079 0.00000 -0.00805 0.02069 0.00000
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2 2S 0.01239 0.00000 -0.04140 -0.05266 0.00000
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3 3S 0.04750 0.00000 -0.88223 -0.97405 0.00000
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4 4S 0.56936 0.00000 2.77639 2.05960 0.00000
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5 5S -0.31500 0.00000 0.33559 0.13737 0.00000
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6 6PX 0.51958 0.00000 -0.10601 0.01392 0.00000
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7 6PY 0.11596 0.00000 0.45954 0.14800 0.00000
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8 6PZ 0.00000 0.17788 0.00000 0.00000 -0.16888
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9 7PX -1.27416 0.00000 0.22679 0.18606 0.00000
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10 7PY -0.23804 0.00000 -0.86971 -0.03044 0.00000
|
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11 7PZ 0.00000 -0.37625 0.00000 0.00000 0.10273
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12 8PX 5.63015 0.00000 -0.63600 -0.57692 0.00000
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13 8PY 1.54831 0.00000 2.36660 -0.40592 0.00000
|
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14 8PZ 0.00000 1.23328 0.00000 0.00000 1.52551
|
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15 9PX 0.97019 0.00000 -0.21393 0.03248 0.00000
|
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16 9PY 0.38210 0.00000 0.47088 -0.09734 0.00000
|
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17 9PZ 0.00000 0.12206 0.00000 0.00000 0.14503
|
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18 10D 0 0.14241 0.00000 0.04164 -0.11733 0.00000
|
|
19 10D+1 0.00000 0.06361 0.00000 0.00000 0.07830
|
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20 10D-1 0.00000 -0.09119 0.00000 0.00000 0.05882
|
|
21 10D+2 -0.02701 0.00000 0.11880 -0.13957 0.00000
|
|
22 10D-2 -0.12983 0.00000 0.05920 -0.08054 0.00000
|
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23 11D 0 -0.55497 0.00000 -0.61678 0.33349 0.00000
|
|
24 11D+1 0.00000 -0.30719 0.00000 0.00000 0.06457
|
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25 11D-1 0.00000 0.51937 0.00000 0.00000 0.41740
|
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26 11D+2 0.35609 0.00000 -1.25709 0.45035 0.00000
|
|
27 11D-2 -0.20464 0.00000 -0.22005 -0.22834 0.00000
|
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28 12D 0 1.19697 0.00000 -0.11879 0.04190 0.00000
|
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29 12D+1 0.00000 -0.22629 0.00000 0.00000 0.13854
|
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30 12D-1 0.00000 0.25952 0.00000 0.00000 0.12913
|
|
31 12D+2 -0.44871 0.00000 -0.37837 0.15864 0.00000
|
|
32 12D-2 0.44955 0.00000 0.03325 0.15111 0.00000
|
|
33 13F 0 0.00000 0.24472 0.00000 0.00000 0.14124
|
|
34 13F+1 0.06116 0.00000 0.28395 -0.14007 0.00000
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|
35 13F-1 0.29404 0.00000 -0.30322 0.17762 0.00000
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36 13F+2 0.00000 0.52022 0.00000 0.00000 0.11047
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37 13F-2 0.00000 0.03217 0.00000 0.00000 -0.14545
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38 13F+3 -0.00504 0.00000 -0.07096 -0.23542 0.00000
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39 13F-3 -0.19904 0.00000 -0.43932 -0.13301 0.00000
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40 14F 0 0.00000 -0.29800 0.00000 0.00000 -0.28526
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41 14F+1 0.04185 0.00000 -0.84625 0.77554 0.00000
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|
42 14F-1 -0.56640 0.00000 0.63901 -0.11186 0.00000
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43 14F+2 0.00000 -0.89354 0.00000 0.00000 -0.41597
|
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44 14F-2 0.00000 -0.03692 0.00000 0.00000 0.44581
|
|
45 14F+3 0.04511 0.00000 0.18545 0.43568 0.00000
|
|
46 14F-3 0.45913 0.00000 0.95685 0.41373 0.00000
|
|
47 15G 0 -0.11762 0.00000 -0.23008 0.30608 0.00000
|
|
48 15G+1 0.00000 -0.08382 0.00000 0.00000 0.05435
|
|
49 15G-1 0.00000 0.14129 0.00000 0.00000 0.30232
|
|
50 15G+2 0.48180 0.00000 -0.36334 0.16016 0.00000
|
|
51 15G-2 0.28485 0.00000 0.39367 0.07224 0.00000
|
|
52 15G+3 0.00000 -0.24784 0.00000 0.00000 -0.27183
|
|
53 15G-3 0.00000 -0.01255 0.00000 0.00000 0.15550
|
|
54 15G+4 -0.55279 0.00000 -0.31129 -0.01814 0.00000
|
|
55 15G-4 0.31663 0.00000 -0.29636 -0.33988 0.00000
|
|
56 2 O 1S 0.00807 0.00000 -0.02246 0.00526 0.00000
|
|
57 2S -0.05308 0.00000 0.08706 -0.02462 0.00000
|
|
58 3S -0.49115 0.00000 0.83774 -0.22598 0.00000
|
|
59 4S 1.02966 0.00000 -2.42859 0.48469 0.00000
|
|
60 5S 0.62345 0.00000 -0.91867 -0.05114 0.00000
|
|
61 6PX 0.02409 0.00000 0.00228 -0.00006 0.00000
|
|
62 6PY 0.02334 0.00000 0.07151 -0.00855 0.00000
|
|
63 6PZ 0.00000 0.00380 0.00000 0.00000 0.00470
|
|
64 7PX 0.10981 0.00000 -0.07441 -0.08442 0.00000
|
|
65 7PY 0.05958 0.00000 0.15171 0.04036 0.00000
|
|
66 7PZ 0.00000 0.02306 0.00000 0.00000 0.06770
|
|
67 8PX -0.12727 0.00000 -1.14314 0.88168 0.00000
|
|
68 8PY -0.19675 0.00000 -0.36141 -0.70825 0.00000
|
|
69 8PZ 0.00000 -0.28647 0.00000 0.00000 -0.34770
|
|
70 9PX -0.56626 0.00000 -0.19823 0.17836 0.00000
|
|
71 9PY -0.02083 0.00000 -0.18382 -0.15073 0.00000
|
|
72 9PZ 0.00000 -0.10670 0.00000 0.00000 -0.15837
|
|
73 10D 0 0.01173 0.00000 0.00063 0.00344 0.00000
|
|
74 10D+1 0.00000 -0.00439 0.00000 0.00000 -0.00109
|
|
75 10D-1 0.00000 0.01910 0.00000 0.00000 0.00733
|
|
76 10D+2 -0.00173 0.00000 0.02379 -0.00597 0.00000
|
|
77 10D-2 -0.00250 0.00000 -0.01283 -0.00188 0.00000
|
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78 11D 0 -0.03982 0.00000 0.09580 -0.05484 0.00000
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79 11D+1 0.00000 -0.02271 0.00000 0.00000 -0.00500
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80 11D-1 0.00000 -0.01119 0.00000 0.00000 -0.03433
|
|
81 11D+2 -0.07944 0.00000 -0.34847 0.12335 0.00000
|
|
82 11D-2 -0.04081 0.00000 0.21820 -0.03853 0.00000
|
|
83 12D 0 -0.28520 0.00000 0.54795 -0.16224 0.00000
|
|
84 12D+1 0.00000 -0.01007 0.00000 0.00000 0.04046
|
|
85 12D-1 0.00000 -0.23125 0.00000 0.00000 -0.32913
|
|
86 12D+2 0.01107 0.00000 0.44008 0.00422 0.00000
|
|
87 12D-2 -1.26298 0.00000 0.22707 -0.06674 0.00000
|
|
88 13F 0 0.00000 0.00270 0.00000 0.00000 -0.00697
|
|
89 13F+1 -0.00590 0.00000 0.00502 0.00924 0.00000
|
|
90 13F-1 -0.01125 0.00000 0.00664 -0.00583 0.00000
|
|
91 13F+2 0.00000 0.00362 0.00000 0.00000 -0.01538
|
|
92 13F-2 0.00000 0.00865 0.00000 0.00000 -0.00187
|
|
93 13F+3 -0.02051 0.00000 -0.00129 0.02117 0.00000
|
|
94 13F-3 0.01009 0.00000 0.01517 -0.00627 0.00000
|
|
95 14F 0 0.00000 0.05469 0.00000 0.00000 0.02020
|
|
96 14F+1 0.01416 0.00000 0.22889 -0.20511 0.00000
|
|
97 14F-1 0.18415 0.00000 0.11516 -0.05287 0.00000
|
|
98 14F+2 0.00000 0.01216 0.00000 0.00000 0.07084
|
|
99 14F-2 0.00000 -0.10254 0.00000 0.00000 0.07838
|
|
100 14F+3 0.21976 0.00000 -0.09062 -0.19611 0.00000
|
|
101 14F-3 -0.38523 0.00000 0.45994 -0.29536 0.00000
|
|
102 15G 0 0.03260 0.00000 0.00449 0.01547 0.00000
|
|
103 15G+1 0.00000 -0.03670 0.00000 0.00000 0.01971
|
|
104 15G-1 0.00000 0.06795 0.00000 0.00000 0.01254
|
|
105 15G+2 0.02074 0.00000 -0.00488 0.04509 0.00000
|
|
106 15G-2 -0.01902 0.00000 -0.02781 0.02964 0.00000
|
|
107 15G+3 0.00000 -0.03124 0.00000 0.00000 0.00323
|
|
108 15G-3 0.00000 0.08167 0.00000 0.00000 -0.00164
|
|
109 15G+4 -0.01390 0.00000 0.01874 -0.00617 0.00000
|
|
110 15G-4 0.00359 0.00000 0.02066 -0.03276 0.00000
|
|
111 3 H 1S -0.20687 0.00000 0.13507 0.02816 0.00000
|
|
112 2S 0.48983 0.00000 -0.22731 -0.84481 0.00000
|
|
113 3S 3.17052 0.00000 -0.71377 -0.18760 0.00000
|
|
114 4S 0.47144 0.00000 -0.24699 0.08257 0.00000
|
|
115 5PX 0.05459 0.00000 -0.08610 0.01987 0.00000
|
|
116 5PY -0.00337 0.00000 0.01117 0.00651 0.00000
|
|
117 5PZ 0.00000 0.02080 0.00000 0.00000 0.01007
|
|
118 6PX -0.24626 0.00000 -0.05336 -0.36926 0.00000
|
|
119 6PY -0.44237 0.00000 -0.63115 -0.09390 0.00000
|
|
120 6PZ 0.00000 -0.03356 0.00000 0.00000 -0.03992
|
|
121 7PX 0.68801 0.00000 -0.55861 0.12043 0.00000
|
|
122 7PY -0.76209 0.00000 -0.66180 0.05674 0.00000
|
|
123 7PZ 0.00000 -0.22671 0.00000 0.00000 -0.17551
|
|
124 8D 0 -0.07786 0.00000 -0.00871 0.04347 0.00000
|
|
125 8D+1 0.00000 0.03125 0.00000 0.00000 -0.01591
|
|
126 8D-1 0.00000 -0.05086 0.00000 0.00000 -0.02570
|
|
127 8D+2 -0.00251 0.00000 -0.08389 -0.06326 0.00000
|
|
128 8D-2 -0.08102 0.00000 -0.02059 -0.02560 0.00000
|
|
129 9D 0 0.16216 0.00000 -0.25928 0.02969 0.00000
|
|
130 9D+1 0.00000 -0.16126 0.00000 0.00000 -0.12584
|
|
131 9D-1 0.00000 -0.04694 0.00000 0.00000 0.10422
|
|
132 9D+2 -0.46345 0.00000 -0.37000 0.10651 0.00000
|
|
133 9D-2 -0.21624 0.00000 -0.54747 -0.09799 0.00000
|
|
134 10F 0 0.00000 -0.12516 0.00000 0.00000 -0.13747
|
|
135 10F+1 -0.09096 0.00000 -0.04340 0.08381 0.00000
|
|
136 10F-1 -0.12222 0.00000 0.22884 0.21376 0.00000
|
|
137 10F+2 0.00000 -0.05096 0.00000 0.00000 -0.04942
|
|
138 10F-2 0.00000 -0.06327 0.00000 0.00000 -0.03509
|
|
139 10F+3 -0.34113 0.00000 -0.23425 -0.10702 0.00000
|
|
140 10F-3 -0.06870 0.00000 -0.17592 -0.08766 0.00000
|
|
141 4 H 1S 0.02034 0.00000 0.03831 -0.01281 0.00000
|
|
142 2S -0.77424 0.00000 0.69266 -0.59533 0.00000
|
|
143 3S 0.18419 0.00000 1.66774 -0.35977 0.00000
|
|
144 4S 0.07520 0.00000 0.01397 0.01839 0.00000
|
|
145 5PX 0.00702 0.00000 0.12178 -0.05888 0.00000
|
|
146 5PY -0.00781 0.00000 0.00005 0.04518 0.00000
|
|
147 5PZ 0.00000 -0.02517 0.00000 0.00000 0.00675
|
|
148 6PX 0.43674 0.00000 -1.00623 0.54838 0.00000
|
|
149 6PY 0.35250 0.00000 0.12537 0.05950 0.00000
|
|
150 6PZ 0.00000 0.02040 0.00000 0.00000 0.01770
|
|
151 7PX 0.06921 0.00000 -0.53355 0.12531 0.00000
|
|
152 7PY 0.36751 0.00000 0.40790 0.20732 0.00000
|
|
153 7PZ 0.00000 0.03536 0.00000 0.00000 -0.01196
|
|
154 8D 0 0.04962 0.00000 -0.04824 0.03280 0.00000
|
|
155 8D+1 0.00000 0.01084 0.00000 0.00000 0.01006
|
|
156 8D-1 0.00000 -0.00456 0.00000 0.00000 -0.01520
|
|
157 8D+2 0.02611 0.00000 0.02285 -0.01046 0.00000
|
|
158 8D-2 0.04937 0.00000 -0.01788 0.01838 0.00000
|
|
159 9D 0 -0.04361 0.00000 -0.28662 0.03960 0.00000
|
|
160 9D+1 0.00000 -0.00077 0.00000 0.00000 -0.01314
|
|
161 9D-1 0.00000 0.04939 0.00000 0.00000 0.01098
|
|
162 9D+2 -0.28335 0.00000 0.23076 -0.26770 0.00000
|
|
163 9D-2 -0.29598 0.00000 -0.15709 -0.15984 0.00000
|
|
164 10F 0 0.00000 -0.45383 0.00000 0.00000 0.36630
|
|
165 10F+1 -0.04601 0.00000 0.11280 0.09586 0.00000
|
|
166 10F-1 -0.09958 0.00000 0.05671 0.64803 0.00000
|
|
167 10F+2 0.00000 -0.27703 0.00000 0.00000 0.28129
|
|
168 10F-2 0.00000 0.24230 0.00000 0.00000 -0.10012
|
|
169 10F+3 0.00625 0.00000 -0.10963 0.15895 0.00000
|
|
170 10F-3 -0.03646 0.00000 0.08415 0.19196 0.00000
|
|
171 5 H 1S 0.08578 0.04234 0.09028 -0.00698 -0.04383
|
|
172 2S -0.33154 -0.07322 -0.23579 -0.32998 -0.49011
|
|
173 3S -2.08176 -0.61515 -0.42130 -0.26171 -0.69053
|
|
174 4S -0.24734 -0.05971 -0.05914 -0.02023 0.03657
|
|
175 5PX -0.02436 0.02559 0.03154 -0.03028 -0.05743
|
|
176 5PY -0.02346 -0.04749 0.03763 0.01074 -0.02626
|
|
177 5PZ -0.00129 -0.00894 0.04265 0.01213 -0.03385
|
|
178 6PX -0.39693 0.21677 0.11829 0.05944 0.28606
|
|
179 6PY 0.16972 -0.23886 -0.53491 0.33807 -0.05982
|
|
180 6PZ 0.25546 0.05531 0.11816 -0.02716 0.35644
|
|
181 7PX -0.21054 0.40444 0.36807 -0.01831 0.12136
|
|
182 7PY 0.26471 -0.17727 -0.66334 0.29302 -0.05982
|
|
183 7PZ 0.75020 0.19583 0.33747 -0.00139 0.05230
|
|
184 8D 0 -0.07106 -0.02299 -0.04171 -0.02266 -0.02407
|
|
185 8D+1 0.01239 -0.06785 -0.01213 0.00878 -0.02202
|
|
186 8D-1 -0.03033 0.05423 -0.01184 -0.05845 0.00960
|
|
187 8D+2 0.04423 -0.02609 -0.06475 0.00896 0.01852
|
|
188 8D-2 0.00748 0.03360 -0.02190 0.01430 0.03114
|
|
189 9D 0 -0.33977 0.02614 -0.21813 0.18541 -0.01212
|
|
190 9D+1 0.39976 -0.18626 -0.06472 0.04058 -0.11743
|
|
191 9D-1 -0.00237 0.19456 0.39284 -0.15502 0.10768
|
|
192 9D+2 0.26905 -0.14836 -0.47740 0.11275 -0.09540
|
|
193 9D-2 0.05637 0.04091 0.15509 -0.14435 -0.01374
|
|
194 10F 0 0.09924 -0.00847 0.12143 0.00412 0.01979
|
|
195 10F+1 -0.01317 0.20749 0.03954 -0.07195 0.21457
|
|
196 10F-1 0.13918 -0.16550 -0.02628 0.07644 0.07917
|
|
197 10F+2 -0.18017 0.07475 0.17045 -0.05407 0.01273
|
|
198 10F-2 -0.19430 -0.13186 -0.13222 0.14034 -0.35762
|
|
199 10F+3 -0.09594 0.12650 0.10322 0.03632 -0.18292
|
|
200 10F-3 -0.04491 0.04939 0.18047 -0.16351 0.24291
|
|
201 6 H 1S 0.08578 -0.04234 0.09028 -0.00698 0.04383
|
|
202 2S -0.33154 0.07322 -0.23579 -0.32998 0.49011
|
|
203 3S -2.08176 0.61515 -0.42130 -0.26171 0.69053
|
|
204 4S -0.24734 0.05971 -0.05914 -0.02023 -0.03657
|
|
205 5PX -0.02436 -0.02559 0.03154 -0.03028 0.05743
|
|
206 5PY -0.02346 0.04749 0.03763 0.01074 0.02626
|
|
207 5PZ 0.00129 -0.00894 -0.04265 -0.01213 -0.03385
|
|
208 6PX -0.39693 -0.21677 0.11829 0.05944 -0.28606
|
|
209 6PY 0.16972 0.23886 -0.53491 0.33807 0.05982
|
|
210 6PZ -0.25546 0.05531 -0.11816 0.02716 0.35644
|
|
211 7PX -0.21054 -0.40444 0.36807 -0.01831 -0.12136
|
|
212 7PY 0.26471 0.17727 -0.66334 0.29302 0.05982
|
|
213 7PZ -0.75020 0.19583 -0.33747 0.00139 0.05230
|
|
214 8D 0 -0.07106 0.02299 -0.04171 -0.02266 0.02407
|
|
215 8D+1 -0.01239 -0.06785 0.01213 -0.00878 -0.02202
|
|
216 8D-1 0.03033 0.05423 0.01184 0.05845 0.00960
|
|
217 8D+2 0.04423 0.02609 -0.06475 0.00896 -0.01852
|
|
218 8D-2 0.00748 -0.03360 -0.02190 0.01430 -0.03114
|
|
219 9D 0 -0.33977 -0.02614 -0.21813 0.18541 0.01212
|
|
220 9D+1 -0.39976 -0.18626 0.06472 -0.04058 -0.11743
|
|
221 9D-1 0.00237 0.19456 -0.39284 0.15502 0.10768
|
|
222 9D+2 0.26905 0.14836 -0.47740 0.11275 0.09540
|
|
223 9D-2 0.05637 -0.04091 0.15509 -0.14435 0.01374
|
|
224 10F 0 -0.09924 -0.00847 -0.12143 -0.00412 0.01979
|
|
225 10F+1 -0.01317 -0.20749 0.03954 -0.07195 -0.21457
|
|
226 10F-1 0.13918 0.16550 -0.02628 0.07644 -0.07917
|
|
227 10F+2 0.18017 0.07475 -0.17045 0.05407 0.01273
|
|
228 10F-2 0.19430 -0.13186 0.13222 -0.14034 -0.35762
|
|
229 10F+3 -0.09594 -0.12650 0.10322 0.03632 0.18292
|
|
230 10F-3 -0.04491 -0.04939 0.18047 -0.16351 -0.24291
|
|
126 127 128 129 130
|
|
V V V V V
|
|
Eigenvalues -- 6.13716 6.24177 6.30418 6.36446 6.40355
|
|
1 1 C 1S 0.01342 0.00000 -0.00327 0.00000 0.02468
|
|
2 2S -0.05310 0.00000 -0.01477 0.00000 -0.07212
|
|
3 3S -0.67765 0.00000 0.28536 0.00000 -2.82350
|
|
4 4S 0.44688 0.00000 -1.68953 0.00000 8.03325
|
|
5 5S 0.09883 0.00000 -0.13701 0.00000 1.17333
|
|
6 6PX -0.00627 0.00000 0.54882 0.00000 0.22761
|
|
7 6PY 0.06728 0.00000 -0.01151 0.00000 0.01259
|
|
8 6PZ 0.00000 -0.07991 0.00000 0.30552 0.00000
|
|
9 7PX 0.00861 0.00000 -0.93085 0.00000 -0.95386
|
|
10 7PY -0.04813 0.00000 -0.10808 0.00000 0.20747
|
|
11 7PZ 0.00000 0.11868 0.00000 -0.35954 0.00000
|
|
12 8PX 1.26885 0.00000 2.41552 0.00000 2.01164
|
|
13 8PY -0.17116 0.00000 0.27394 0.00000 0.19178
|
|
14 8PZ 0.00000 -0.23480 0.00000 2.54211 0.00000
|
|
15 9PX 0.23463 0.00000 0.32042 0.00000 0.31923
|
|
16 9PY -0.14989 0.00000 0.02788 0.00000 -0.03782
|
|
17 9PZ 0.00000 -0.02954 0.00000 0.22768 0.00000
|
|
18 10D 0 0.00709 0.00000 -0.16122 0.00000 -0.05382
|
|
19 10D+1 0.00000 0.01937 0.00000 -0.31628 0.00000
|
|
20 10D-1 0.00000 0.04278 0.00000 -0.25031 0.00000
|
|
21 10D+2 -0.19162 0.00000 0.16905 0.00000 -0.21637
|
|
22 10D-2 -0.08109 0.00000 -0.21577 0.00000 -0.04402
|
|
23 11D 0 0.05713 0.00000 -0.19344 0.00000 -0.20412
|
|
24 11D+1 0.00000 0.04030 0.00000 0.50182 0.00000
|
|
25 11D-1 0.00000 -0.04927 0.00000 0.75364 0.00000
|
|
26 11D+2 0.18295 0.00000 -0.12088 0.00000 0.58833
|
|
27 11D-2 0.60681 0.00000 0.42497 0.00000 -0.04762
|
|
28 12D 0 -0.17406 0.00000 0.29054 0.00000 0.37778
|
|
29 12D+1 0.00000 -0.00158 0.00000 0.27506 0.00000
|
|
30 12D-1 0.00000 -0.03619 0.00000 0.41550 0.00000
|
|
31 12D+2 0.10285 0.00000 -0.18760 0.00000 -0.53070
|
|
32 12D-2 -0.11415 0.00000 0.22584 0.00000 0.31028
|
|
33 13F 0 0.00000 0.02821 0.00000 0.04786 0.00000
|
|
34 13F+1 -0.02413 0.00000 -0.07398 0.00000 0.17564
|
|
35 13F-1 -0.08796 0.00000 -0.01020 0.00000 -0.32461
|
|
36 13F+2 0.00000 -0.08072 0.00000 -0.02262 0.00000
|
|
37 13F-2 0.00000 -0.04141 0.00000 0.10334 0.00000
|
|
38 13F+3 0.42811 0.00000 0.36500 0.00000 0.01211
|
|
39 13F-3 0.00160 0.00000 -0.09585 0.00000 0.02304
|
|
40 14F 0 0.00000 -0.45306 0.00000 -0.17280 0.00000
|
|
41 14F+1 0.25952 0.00000 -0.08987 0.00000 1.15618
|
|
42 14F-1 0.18909 0.00000 -0.48940 0.00000 1.23714
|
|
43 14F+2 0.00000 0.35542 0.00000 -0.37616 0.00000
|
|
44 14F-2 0.00000 0.13789 0.00000 0.06394 0.00000
|
|
45 14F+3 -0.44096 0.00000 0.01500 0.00000 -0.47307
|
|
46 14F-3 0.09890 0.00000 0.23483 0.00000 1.26896
|
|
47 15G 0 -0.14288 0.00000 -0.25403 0.00000 -0.01267
|
|
48 15G+1 0.00000 -0.01857 0.00000 0.00319 0.00000
|
|
49 15G-1 0.00000 -0.05631 0.00000 0.39672 0.00000
|
|
50 15G+2 0.03768 0.00000 0.11281 0.00000 0.30803
|
|
51 15G-2 0.20920 0.00000 0.03688 0.00000 0.72265
|
|
52 15G+3 0.00000 -0.02374 0.00000 -0.41469 0.00000
|
|
53 15G-3 0.00000 0.08220 0.00000 0.17310 0.00000
|
|
54 15G+4 0.07898 0.00000 -0.09011 0.00000 0.14002
|
|
55 15G-4 0.03980 0.00000 0.03351 0.00000 -0.14210
|
|
56 2 O 1S -0.00707 0.00000 -0.00471 0.00000 -0.00123
|
|
57 2S 0.03039 0.00000 0.01703 0.00000 0.03394
|
|
58 3S 0.24497 0.00000 0.19158 0.00000 0.49901
|
|
59 4S -0.35409 0.00000 -0.51543 0.00000 -1.92640
|
|
60 5S 0.48332 0.00000 -0.23901 0.00000 -1.06729
|
|
61 6PX 0.00357 0.00000 -0.00228 0.00000 0.02223
|
|
62 6PY -0.00635 0.00000 0.00745 0.00000 -0.03615
|
|
63 6PZ 0.00000 0.00318 0.00000 -0.01590 0.00000
|
|
64 7PX 0.02367 0.00000 0.01157 0.00000 0.04033
|
|
65 7PY -0.00348 0.00000 -0.04633 0.00000 0.03626
|
|
66 7PZ 0.00000 0.01493 0.00000 0.05184 0.00000
|
|
67 8PX -0.20278 0.00000 -0.67959 0.00000 -0.43460
|
|
68 8PY -0.13378 0.00000 0.53222 0.00000 -1.40544
|
|
69 8PZ 0.00000 -0.05390 0.00000 -0.29368 0.00000
|
|
70 9PX -0.01126 0.00000 -0.15258 0.00000 -0.19765
|
|
71 9PY 0.11822 0.00000 0.09713 0.00000 -0.18352
|
|
72 9PZ 0.00000 -0.01353 0.00000 -0.06347 0.00000
|
|
73 10D 0 -0.00051 0.00000 -0.00496 0.00000 -0.00386
|
|
74 10D+1 0.00000 0.00010 0.00000 -0.00608 0.00000
|
|
75 10D-1 0.00000 -0.00135 0.00000 0.00108 0.00000
|
|
76 10D+2 0.00659 0.00000 0.00605 0.00000 -0.00935
|
|
77 10D-2 0.01959 0.00000 0.00945 0.00000 0.00296
|
|
78 11D 0 0.06971 0.00000 0.11638 0.00000 0.22332
|
|
79 11D+1 0.00000 0.01136 0.00000 -0.00013 0.00000
|
|
80 11D-1 0.00000 -0.01627 0.00000 -0.07223 0.00000
|
|
81 11D+2 0.05087 0.00000 -0.13778 0.00000 0.19494
|
|
82 11D-2 -0.00328 0.00000 0.04607 0.00000 -0.01735
|
|
83 12D 0 0.08526 0.00000 0.00688 0.00000 0.14224
|
|
84 12D+1 0.00000 -0.03794 0.00000 -0.10103 0.00000
|
|
85 12D-1 0.00000 0.00601 0.00000 -0.13191 0.00000
|
|
86 12D+2 -0.19454 0.00000 -0.12216 0.00000 0.13047
|
|
87 12D-2 -0.01649 0.00000 0.28969 0.00000 -0.33788
|
|
88 13F 0 0.00000 -0.00120 0.00000 -0.01159 0.00000
|
|
89 13F+1 -0.00140 0.00000 -0.00849 0.00000 -0.00708
|
|
90 13F-1 0.00431 0.00000 0.00697 0.00000 -0.00057
|
|
91 13F+2 0.00000 -0.00143 0.00000 -0.02898 0.00000
|
|
92 13F-2 0.00000 -0.00017 0.00000 -0.00462 0.00000
|
|
93 13F+3 0.00360 0.00000 0.00023 0.00000 -0.00449
|
|
94 13F-3 0.00372 0.00000 0.01634 0.00000 0.00747
|
|
95 14F 0 0.00000 0.05416 0.00000 0.03575 0.00000
|
|
96 14F+1 0.06018 0.00000 0.11559 0.00000 0.06728
|
|
97 14F-1 -0.14775 0.00000 -0.19695 0.00000 0.15043
|
|
98 14F+2 0.00000 -0.02863 0.00000 0.10486 0.00000
|
|
99 14F-2 0.00000 0.03002 0.00000 -0.05069 0.00000
|
|
100 14F+3 -0.20805 0.00000 -0.21165 0.00000 0.07369
|
|
101 14F-3 0.03888 0.00000 0.16185 0.00000 0.01786
|
|
102 15G 0 -0.00893 0.00000 -0.01160 0.00000 0.01546
|
|
103 15G+1 0.00000 -0.00021 0.00000 0.00374 0.00000
|
|
104 15G-1 0.00000 -0.01266 0.00000 -0.00015 0.00000
|
|
105 15G+2 0.01990 0.00000 -0.02744 0.00000 0.00013
|
|
106 15G-2 0.05743 0.00000 0.02076 0.00000 -0.00821
|
|
107 15G+3 0.00000 0.00225 0.00000 -0.05119 0.00000
|
|
108 15G-3 0.00000 -0.00451 0.00000 -0.00955 0.00000
|
|
109 15G+4 0.02559 0.00000 0.00693 0.00000 -0.00605
|
|
110 15G-4 0.05425 0.00000 0.06912 0.00000 0.01102
|
|
111 3 H 1S 0.07865 0.00000 -0.17380 0.00000 -0.23983
|
|
112 2S -0.19294 0.00000 0.41383 0.00000 -1.21211
|
|
113 3S 0.81046 0.00000 1.91002 0.00000 -0.35608
|
|
114 4S 0.04571 0.00000 0.22870 0.00000 0.18145
|
|
115 5PX -0.09942 0.00000 0.02955 0.00000 0.23046
|
|
116 5PY 0.09387 0.00000 -0.00513 0.00000 0.01631
|
|
117 5PZ 0.00000 -0.04301 0.00000 -0.00465 0.00000
|
|
118 6PX 0.34857 0.00000 0.01894 0.00000 -1.17381
|
|
119 6PY 0.02581 0.00000 -0.21047 0.00000 0.17218
|
|
120 6PZ 0.00000 -0.14972 0.00000 -0.03414 0.00000
|
|
121 7PX 0.33273 0.00000 0.67575 0.00000 -0.08301
|
|
122 7PY 0.05302 0.00000 -0.38395 0.00000 -0.00896
|
|
123 7PZ 0.00000 -0.14229 0.00000 -0.15147 0.00000
|
|
124 8D 0 -0.01351 0.00000 -0.07455 0.00000 0.04808
|
|
125 8D+1 0.00000 -0.02216 0.00000 -0.04181 0.00000
|
|
126 8D-1 0.00000 -0.01376 0.00000 -0.06154 0.00000
|
|
127 8D+2 0.00476 0.00000 0.10564 0.00000 -0.00657
|
|
128 8D-2 0.10304 0.00000 -0.00245 0.00000 0.07725
|
|
129 9D 0 -0.10646 0.00000 0.00500 0.00000 0.10633
|
|
130 9D+1 0.00000 -0.12806 0.00000 -0.05934 0.00000
|
|
131 9D-1 0.00000 0.10286 0.00000 -0.01804 0.00000
|
|
132 9D+2 0.19398 0.00000 -0.20629 0.00000 -0.29364
|
|
133 9D-2 0.03412 0.00000 -0.09532 0.00000 0.10003
|
|
134 10F 0 0.00000 0.46255 0.00000 -0.22249 0.00000
|
|
135 10F+1 -0.24838 0.00000 0.07323 0.00000 0.15985
|
|
136 10F-1 -0.40388 0.00000 0.52913 0.00000 -0.30202
|
|
137 10F+2 0.00000 0.20478 0.00000 -0.32584 0.00000
|
|
138 10F-2 0.00000 -0.27987 0.00000 0.06081 0.00000
|
|
139 10F+3 0.06153 0.00000 0.16503 0.00000 -0.15597
|
|
140 10F-3 0.13153 0.00000 0.10185 0.00000 0.11555
|
|
141 4 H 1S -0.00309 0.00000 -0.01110 0.00000 0.03480
|
|
142 2S 0.53895 0.00000 0.63079 0.00000 0.03143
|
|
143 3S -0.78871 0.00000 0.60202 0.00000 0.35257
|
|
144 4S -0.10054 0.00000 -0.00998 0.00000 -0.07958
|
|
145 5PX 0.05228 0.00000 0.08702 0.00000 0.03267
|
|
146 5PY -0.00088 0.00000 -0.00878 0.00000 -0.01250
|
|
147 5PZ 0.00000 -0.01678 0.00000 -0.00682 0.00000
|
|
148 6PX -0.15657 0.00000 -0.53947 0.00000 -0.12408
|
|
149 6PY 0.17283 0.00000 0.09340 0.00000 0.16266
|
|
150 6PZ 0.00000 0.05378 0.00000 0.02647 0.00000
|
|
151 7PX 0.37869 0.00000 -0.20073 0.00000 -0.03945
|
|
152 7PY -0.38118 0.00000 0.01248 0.00000 0.10291
|
|
153 7PZ 0.00000 0.02679 0.00000 0.02622 0.00000
|
|
154 8D 0 -0.02077 0.00000 -0.06800 0.00000 -0.01903
|
|
155 8D+1 0.00000 0.00245 0.00000 -0.01168 0.00000
|
|
156 8D-1 0.00000 0.00179 0.00000 -0.07031 0.00000
|
|
157 8D+2 0.01409 0.00000 -0.01589 0.00000 -0.00630
|
|
158 8D-2 -0.01362 0.00000 -0.00734 0.00000 -0.00949
|
|
159 9D 0 0.10200 0.00000 -0.06346 0.00000 -0.05050
|
|
160 9D+1 0.00000 -0.03887 0.00000 -0.02521 0.00000
|
|
161 9D-1 0.00000 0.00743 0.00000 0.00132 0.00000
|
|
162 9D+2 -0.02830 0.00000 0.13097 0.00000 -0.02377
|
|
163 9D-2 0.03675 0.00000 -0.02344 0.00000 -0.09904
|
|
164 10F 0 0.00000 0.05850 0.00000 0.20125 0.00000
|
|
165 10F+1 0.26744 0.00000 0.16295 0.00000 0.03649
|
|
166 10F-1 0.40960 0.00000 -0.13606 0.00000 -0.18181
|
|
167 10F+2 0.00000 0.01071 0.00000 0.29060 0.00000
|
|
168 10F-2 0.00000 -0.03262 0.00000 0.08754 0.00000
|
|
169 10F+3 0.19181 0.00000 0.03932 0.00000 0.03676
|
|
170 10F-3 0.02536 0.00000 -0.12417 0.00000 -0.02117
|
|
171 5 H 1S 0.02756 -0.02388 0.16120 0.10307 0.03988
|
|
172 2S -0.46319 -0.00538 -0.01914 -0.65400 -1.76515
|
|
173 3S -0.19389 0.13551 -0.31674 -1.51056 -1.82210
|
|
174 4S -0.01297 0.02746 -0.15043 -0.10706 -0.13215
|
|
175 5PX 0.01186 -0.05050 0.05413 -0.03087 -0.01246
|
|
176 5PY 0.00869 -0.00066 0.05361 0.08273 -0.03764
|
|
177 5PZ 0.01491 0.01217 0.11023 0.01265 -0.06094
|
|
178 6PX -0.03236 -0.15387 -0.39414 0.31545 0.10489
|
|
179 6PY 0.03287 -0.01596 -0.14052 -0.14885 0.36877
|
|
180 6PZ 0.19911 0.13322 -0.12008 0.27788 0.67217
|
|
181 7PX -0.26109 -0.21232 -0.13558 0.34962 0.05168
|
|
182 7PY 0.08922 -0.03923 0.07859 0.13326 0.18128
|
|
183 7PZ 0.13276 0.04192 0.26703 0.43115 0.38530
|
|
184 8D 0 -0.03517 -0.00971 -0.03397 -0.04592 -0.04411
|
|
185 8D+1 -0.03986 0.02150 -0.04922 -0.09516 -0.08856
|
|
186 8D-1 0.00701 0.00907 -0.00295 -0.09629 -0.04944
|
|
187 8D+2 0.00198 0.01528 -0.00041 0.06205 -0.04616
|
|
188 8D-2 -0.01433 -0.00986 -0.04306 -0.01147 -0.04093
|
|
189 9D 0 -0.10066 -0.14774 -0.13590 -0.01020 -0.06405
|
|
190 9D+1 0.13680 0.08650 0.23435 -0.12019 0.26772
|
|
191 9D-1 -0.02370 -0.04804 0.10074 0.14598 -0.05861
|
|
192 9D+2 0.11658 0.05697 0.14341 -0.12419 0.11959
|
|
193 9D-2 0.09081 0.09177 0.09070 0.04955 0.08194
|
|
194 10F 0 0.03398 0.10017 0.14730 -0.00867 0.07602
|
|
195 10F+1 0.08687 0.10995 -0.07219 0.20933 -0.05916
|
|
196 10F-1 -0.01754 -0.17268 0.04319 -0.07857 0.01624
|
|
197 10F+2 0.15325 -0.37031 0.08898 -0.12079 0.03449
|
|
198 10F-2 -0.10065 0.04550 0.02037 0.25489 0.20399
|
|
199 10F+3 -0.22269 0.26539 -0.10554 0.17052 0.33166
|
|
200 10F-3 0.02134 0.26740 -0.26521 -0.17314 -0.17103
|
|
201 6 H 1S 0.02756 0.02388 0.16120 -0.10307 0.03988
|
|
202 2S -0.46319 0.00538 -0.01914 0.65400 -1.76515
|
|
203 3S -0.19389 -0.13551 -0.31674 1.51056 -1.82210
|
|
204 4S -0.01297 -0.02746 -0.15043 0.10706 -0.13215
|
|
205 5PX 0.01186 0.05050 0.05413 0.03087 -0.01246
|
|
206 5PY 0.00869 0.00066 0.05361 -0.08273 -0.03764
|
|
207 5PZ -0.01491 0.01217 -0.11023 0.01265 0.06094
|
|
208 6PX -0.03236 0.15387 -0.39414 -0.31545 0.10489
|
|
209 6PY 0.03287 0.01596 -0.14052 0.14885 0.36877
|
|
210 6PZ -0.19911 0.13322 0.12008 0.27788 -0.67217
|
|
211 7PX -0.26109 0.21232 -0.13558 -0.34962 0.05168
|
|
212 7PY 0.08922 0.03923 0.07859 -0.13326 0.18128
|
|
213 7PZ -0.13276 0.04192 -0.26703 0.43115 -0.38530
|
|
214 8D 0 -0.03517 0.00971 -0.03397 0.04592 -0.04411
|
|
215 8D+1 0.03986 0.02150 0.04922 -0.09516 0.08856
|
|
216 8D-1 -0.00701 0.00907 0.00295 -0.09629 0.04944
|
|
217 8D+2 0.00198 -0.01528 -0.00041 -0.06205 -0.04616
|
|
218 8D-2 -0.01433 0.00986 -0.04306 0.01147 -0.04093
|
|
219 9D 0 -0.10066 0.14774 -0.13590 0.01020 -0.06405
|
|
220 9D+1 -0.13680 0.08650 -0.23435 -0.12019 -0.26772
|
|
221 9D-1 0.02370 -0.04804 -0.10074 0.14598 0.05861
|
|
222 9D+2 0.11658 -0.05697 0.14341 0.12419 0.11959
|
|
223 9D-2 0.09081 -0.09177 0.09070 -0.04955 0.08194
|
|
224 10F 0 -0.03398 0.10017 -0.14730 -0.00867 -0.07602
|
|
225 10F+1 0.08687 -0.10995 -0.07219 -0.20933 -0.05916
|
|
226 10F-1 -0.01754 0.17268 0.04319 0.07857 0.01624
|
|
227 10F+2 -0.15325 -0.37031 -0.08898 -0.12079 -0.03449
|
|
228 10F-2 0.10065 0.04550 -0.02037 0.25489 -0.20399
|
|
229 10F+3 -0.22269 -0.26539 -0.10554 -0.17052 0.33166
|
|
230 10F-3 0.02134 -0.26740 -0.26521 0.17314 -0.17103
|
|
131 132 133 134 135
|
|
V V V V V
|
|
Eigenvalues -- 6.41291 6.41587 6.44041 6.47941 6.48485
|
|
1 1 C 1S 0.00000 0.02889 -0.00048 0.00000 -0.00612
|
|
2 2S 0.00000 -0.17717 0.03431 0.00000 0.04481
|
|
3 3S 0.00000 -2.65229 -0.52926 0.00000 0.50314
|
|
4 4S 0.00000 3.58035 3.20759 0.00000 -0.47576
|
|
5 5S 0.00000 -0.00053 1.14502 0.00000 0.16612
|
|
6 6PX 0.00000 -0.13022 -0.19198 0.00000 0.02457
|
|
7 6PY 0.00000 0.00242 -0.03678 0.00000 -0.03043
|
|
8 6PZ 0.44688 0.00000 0.00000 -0.11323 0.00000
|
|
9 7PX 0.00000 0.63908 0.93866 0.00000 0.68215
|
|
10 7PY 0.00000 -0.46983 0.46512 0.00000 0.23865
|
|
11 7PZ -1.53001 0.00000 0.00000 1.21300 0.00000
|
|
12 8PX 0.00000 -1.40635 -1.20717 0.00000 1.40339
|
|
13 8PY 0.00000 1.57133 -1.30428 0.00000 -0.09519
|
|
14 8PZ 4.04966 0.00000 0.00000 0.27004 0.00000
|
|
15 9PX 0.00000 -0.29500 -0.15887 0.00000 -0.00478
|
|
16 9PY 0.00000 0.11317 -0.31992 0.00000 -0.08293
|
|
17 9PZ 0.56592 0.00000 0.00000 -0.24207 0.00000
|
|
18 10D 0 0.00000 -0.06382 -0.27938 0.00000 -0.35660
|
|
19 10D+1 0.06092 0.00000 0.00000 -0.38519 0.00000
|
|
20 10D-1 -0.08175 0.00000 0.00000 -0.42550 0.00000
|
|
21 10D+2 0.00000 0.04775 0.08347 0.00000 0.17284
|
|
22 10D-2 0.00000 -0.04383 -0.02914 0.00000 -0.37685
|
|
23 11D 0 0.00000 0.33991 0.86564 0.00000 1.10247
|
|
24 11D+1 -0.64832 0.00000 0.00000 1.35696 0.00000
|
|
25 11D-1 0.02221 0.00000 0.00000 1.38152 0.00000
|
|
26 11D+2 0.00000 -0.15426 -0.53398 0.00000 -0.64893
|
|
27 11D-2 0.00000 0.27363 0.22606 0.00000 1.34324
|
|
28 12D 0 0.00000 -0.05126 -0.68829 0.00000 -0.08012
|
|
29 12D+1 0.90478 0.00000 0.00000 -0.06940 0.00000
|
|
30 12D-1 0.75604 0.00000 0.00000 -0.06033 0.00000
|
|
31 12D+2 0.00000 0.70354 -0.26038 0.00000 -0.08898
|
|
32 12D-2 0.00000 -0.05167 -0.24932 0.00000 -0.13570
|
|
33 13F 0 0.20350 0.00000 0.00000 0.20964 0.00000
|
|
34 13F+1 0.00000 -0.69219 0.33899 0.00000 0.22440
|
|
35 13F-1 0.00000 -0.00957 0.16237 0.00000 0.30489
|
|
36 13F+2 0.10633 0.00000 0.00000 0.08589 0.00000
|
|
37 13F-2 -0.39658 0.00000 0.00000 0.43057 0.00000
|
|
38 13F+3 0.00000 0.19595 -0.19312 0.00000 0.24466
|
|
39 13F-3 0.00000 -0.27559 -0.19157 0.00000 -0.11660
|
|
40 14F 0 0.95193 0.00000 0.00000 0.30307 0.00000
|
|
41 14F+1 0.00000 1.38783 0.00336 0.00000 -0.58933
|
|
42 14F-1 0.00000 0.85807 0.35712 0.00000 0.49783
|
|
43 14F+2 -0.26949 0.00000 0.00000 -0.62915 0.00000
|
|
44 14F-2 -0.03213 0.00000 0.00000 0.34292 0.00000
|
|
45 14F+3 0.00000 -1.10262 0.25991 0.00000 -0.91056
|
|
46 14F-3 0.00000 0.37349 0.68164 0.00000 -0.75358
|
|
47 15G 0 0.00000 0.05949 0.07690 0.00000 -0.12666
|
|
48 15G+1 0.55192 0.00000 0.00000 0.12017 0.00000
|
|
49 15G-1 0.47896 0.00000 0.00000 0.28800 0.00000
|
|
50 15G+2 0.00000 -0.39696 -0.02206 0.00000 -0.04081
|
|
51 15G-2 0.00000 0.83905 -0.04600 0.00000 -0.01394
|
|
52 15G+3 0.07040 0.00000 0.00000 0.11998 0.00000
|
|
53 15G-3 -0.26611 0.00000 0.00000 -0.13958 0.00000
|
|
54 15G+4 0.00000 0.25441 0.21167 0.00000 -0.05623
|
|
55 15G-4 0.00000 -0.16269 0.08585 0.00000 0.43528
|
|
56 2 O 1S 0.00000 0.00336 -0.00452 0.00000 -0.00564
|
|
57 2S 0.00000 -0.02521 0.03786 0.00000 0.02815
|
|
58 3S 0.00000 -0.19744 0.40944 0.00000 0.16685
|
|
59 4S 0.00000 0.44027 -1.23816 0.00000 -0.08332
|
|
60 5S 0.00000 0.75162 -0.44862 0.00000 0.21921
|
|
61 6PX 0.00000 -0.00395 -0.04256 0.00000 -0.00266
|
|
62 6PY 0.00000 0.00856 -0.01741 0.00000 0.01800
|
|
63 6PZ 0.00878 0.00000 0.00000 -0.01992 0.00000
|
|
64 7PX 0.00000 0.01842 -0.09669 0.00000 0.10994
|
|
65 7PY 0.00000 -0.03572 0.07114 0.00000 0.01087
|
|
66 7PZ 0.01772 0.00000 0.00000 -0.02547 0.00000
|
|
67 8PX 0.00000 0.23100 0.52042 0.00000 -0.50549
|
|
68 8PY 0.00000 -0.33885 -0.94075 0.00000 0.22458
|
|
69 8PZ -0.08765 0.00000 0.00000 -0.03948 0.00000
|
|
70 9PX 0.00000 0.13676 0.59395 0.00000 -0.12489
|
|
71 9PY 0.00000 0.04162 -0.22059 0.00000 0.14192
|
|
72 9PZ -0.07162 0.00000 0.00000 0.01478 0.00000
|
|
73 10D 0 0.00000 -0.00504 -0.00888 0.00000 0.00912
|
|
74 10D+1 0.00584 0.00000 0.00000 0.00505 0.00000
|
|
75 10D-1 0.00825 0.00000 0.00000 0.01041 0.00000
|
|
76 10D+2 0.00000 -0.00596 -0.00216 0.00000 0.00228
|
|
77 10D-2 0.00000 -0.00476 -0.00972 0.00000 0.00350
|
|
78 11D 0 0.00000 -0.12033 0.06974 0.00000 0.03572
|
|
79 11D+1 0.03598 0.00000 0.00000 -0.02098 0.00000
|
|
80 11D-1 0.03581 0.00000 0.00000 -0.06731 0.00000
|
|
81 11D+2 0.00000 0.10754 0.16859 0.00000 0.03548
|
|
82 11D-2 0.00000 -0.15985 -0.07227 0.00000 -0.03731
|
|
83 12D 0 0.00000 0.13554 -0.05982 0.00000 0.10067
|
|
84 12D+1 -0.13074 0.00000 0.00000 -0.03887 0.00000
|
|
85 12D-1 -0.08375 0.00000 0.00000 0.22009 0.00000
|
|
86 12D+2 0.00000 0.08865 0.48506 0.00000 -0.17744
|
|
87 12D-2 0.00000 -0.16742 0.53518 0.00000 -0.24522
|
|
88 13F 0 -0.00372 0.00000 0.00000 -0.00043 0.00000
|
|
89 13F+1 0.00000 -0.00399 0.00555 0.00000 -0.00651
|
|
90 13F-1 0.00000 0.01275 -0.00327 0.00000 0.00385
|
|
91 13F+2 0.00463 0.00000 0.00000 0.00824 0.00000
|
|
92 13F-2 -0.00863 0.00000 0.00000 0.00321 0.00000
|
|
93 13F+3 0.00000 -0.00975 -0.00268 0.00000 -0.01765
|
|
94 13F-3 0.00000 0.00264 -0.00460 0.00000 -0.00418
|
|
95 14F 0 -0.04243 0.00000 0.00000 -0.07395 0.00000
|
|
96 14F+1 0.00000 -0.03857 -0.12173 0.00000 0.10033
|
|
97 14F-1 0.00000 0.09913 -0.02620 0.00000 0.03986
|
|
98 14F+2 -0.06025 0.00000 0.00000 -0.21153 0.00000
|
|
99 14F-2 0.06037 0.00000 0.00000 0.09550 0.00000
|
|
100 14F+3 0.00000 0.12359 0.05533 0.00000 0.11581
|
|
101 14F-3 0.00000 -0.00639 0.28850 0.00000 -0.07707
|
|
102 15G 0 0.00000 -0.01265 -0.02218 0.00000 0.01259
|
|
103 15G+1 0.01642 0.00000 0.00000 0.00695 0.00000
|
|
104 15G-1 0.04001 0.00000 0.00000 0.02143 0.00000
|
|
105 15G+2 0.00000 -0.03362 -0.01448 0.00000 0.02474
|
|
106 15G-2 0.00000 -0.03257 -0.01872 0.00000 0.01761
|
|
107 15G+3 0.02350 0.00000 0.00000 0.04111 0.00000
|
|
108 15G-3 0.02464 0.00000 0.00000 0.02225 0.00000
|
|
109 15G+4 0.00000 -0.00208 0.00401 0.00000 -0.00021
|
|
110 15G-4 0.00000 0.00448 -0.01929 0.00000 0.02719
|
|
111 3 H 1S 0.00000 0.25987 0.05864 0.00000 0.08060
|
|
112 2S 0.00000 -1.82410 -0.09249 0.00000 1.16376
|
|
113 3S 0.00000 -0.70321 -1.06717 0.00000 1.18294
|
|
114 4S 0.00000 -0.22038 -0.11683 0.00000 -0.16187
|
|
115 5PX 0.00000 -0.21140 0.00953 0.00000 -0.05937
|
|
116 5PY 0.00000 0.08185 -0.13704 0.00000 0.14174
|
|
117 5PZ -0.02983 0.00000 0.00000 0.02881 0.00000
|
|
118 6PX 0.00000 0.19261 0.11561 0.00000 1.14567
|
|
119 6PY 0.00000 0.29433 0.04363 0.00000 0.25994
|
|
120 6PZ 0.00245 0.00000 0.00000 0.50211 0.00000
|
|
121 7PX 0.00000 0.12585 -0.25048 0.00000 0.50880
|
|
122 7PY 0.00000 0.21076 -0.01853 0.00000 0.32734
|
|
123 7PZ -0.11591 0.00000 0.00000 0.40089 0.00000
|
|
124 8D 0 0.00000 0.03851 -0.05921 0.00000 -0.11871
|
|
125 8D+1 -0.01798 0.00000 0.00000 -0.08138 0.00000
|
|
126 8D-1 -0.04671 0.00000 0.00000 -0.01734 0.00000
|
|
127 8D+2 0.00000 -0.12761 -0.01903 0.00000 0.10980
|
|
128 8D-2 0.00000 0.04589 -0.07485 0.00000 -0.09987
|
|
129 9D 0 0.00000 -0.20707 -0.11583 0.00000 -0.18227
|
|
130 9D+1 -0.16579 0.00000 0.00000 0.51182 0.00000
|
|
131 9D-1 0.02101 0.00000 0.00000 -0.20819 0.00000
|
|
132 9D+2 0.00000 0.57104 0.11835 0.00000 0.49856
|
|
133 9D-2 0.00000 -0.09113 -0.02387 0.00000 0.42178
|
|
134 10F 0 0.14531 0.00000 0.00000 0.27600 0.00000
|
|
135 10F+1 0.00000 -0.12757 -0.37198 0.00000 -0.25488
|
|
136 10F-1 0.00000 -0.00229 -0.09545 0.00000 0.00287
|
|
137 10F+2 0.03137 0.00000 0.00000 0.05144 0.00000
|
|
138 10F-2 0.06395 0.00000 0.00000 -0.29161 0.00000
|
|
139 10F+3 0.00000 0.11737 -0.15605 0.00000 0.30861
|
|
140 10F-3 0.00000 -0.07552 -0.11382 0.00000 -0.21589
|
|
141 4 H 1S 0.00000 -0.02994 -0.05726 0.00000 -0.00194
|
|
142 2S 0.00000 -0.15715 0.00580 0.00000 0.25326
|
|
143 3S 0.00000 -0.65575 -0.94292 0.00000 -0.28130
|
|
144 4S 0.00000 0.03372 -0.13064 0.00000 -0.06583
|
|
145 5PX 0.00000 -0.05390 -0.05069 0.00000 -0.00651
|
|
146 5PY 0.00000 0.05811 0.05217 0.00000 -0.09747
|
|
147 5PZ 0.03852 0.00000 0.00000 0.01316 0.00000
|
|
148 6PX 0.00000 0.30925 0.06519 0.00000 -0.05775
|
|
149 6PY 0.00000 -0.10972 -0.35873 0.00000 0.12911
|
|
150 6PZ 0.05448 0.00000 0.00000 0.07801 0.00000
|
|
151 7PX 0.00000 0.31357 0.12233 0.00000 0.08770
|
|
152 7PY 0.00000 -0.01514 -0.33966 0.00000 -0.33328
|
|
153 7PZ -0.01013 0.00000 0.00000 0.09795 0.00000
|
|
154 8D 0 0.00000 -0.01974 -0.02350 0.00000 -0.00361
|
|
155 8D+1 -0.00885 0.00000 0.00000 0.00891 0.00000
|
|
156 8D-1 -0.01505 0.00000 0.00000 0.03796 0.00000
|
|
157 8D+2 0.00000 -0.00219 -0.02635 0.00000 0.03170
|
|
158 8D-2 0.00000 0.03325 -0.01929 0.00000 0.00496
|
|
159 9D 0 0.00000 0.06712 0.06528 0.00000 0.04643
|
|
160 9D+1 -0.05137 0.00000 0.00000 -0.09776 0.00000
|
|
161 9D-1 0.00040 0.00000 0.00000 0.04055 0.00000
|
|
162 9D+2 0.00000 -0.17167 0.15194 0.00000 0.08392
|
|
163 9D-2 0.00000 0.07160 0.18444 0.00000 0.08169
|
|
164 10F 0 0.11798 0.00000 0.00000 -0.04631 0.00000
|
|
165 10F+1 0.00000 -0.11386 -0.17621 0.00000 0.10948
|
|
166 10F-1 0.00000 -0.15248 -0.12861 0.00000 0.12100
|
|
167 10F+2 0.07818 0.00000 0.00000 -0.07971 0.00000
|
|
168 10F-2 -0.10146 0.00000 0.00000 -0.06295 0.00000
|
|
169 10F+3 0.00000 -0.10103 -0.16050 0.00000 0.03723
|
|
170 10F-3 0.00000 0.02806 0.07400 0.00000 -0.12876
|
|
171 5 H 1S 0.28505 0.08136 -0.17641 -0.20103 -0.11055
|
|
172 2S -0.68560 -1.65293 -0.06152 -0.53963 -0.14554
|
|
173 3S -1.86345 0.22994 -0.61201 -0.86923 -0.82200
|
|
174 4S -0.33391 0.07176 0.04543 0.26130 0.09592
|
|
175 5PX 0.01292 0.01261 -0.05957 -0.10344 0.00273
|
|
176 5PY -0.02635 0.10205 -0.02683 -0.16962 -0.10141
|
|
177 5PZ 0.17410 0.06104 -0.14969 -0.07439 -0.10586
|
|
178 6PX 0.46135 0.41847 0.40632 0.66827 0.44161
|
|
179 6PY 0.23861 -0.15867 0.27935 0.31341 -0.01020
|
|
180 6PZ -0.72862 0.28171 0.41194 0.72013 0.47872
|
|
181 7PX 0.55556 0.03483 0.18942 0.23393 0.28114
|
|
182 7PY 0.36126 -0.28143 0.24297 -0.05440 -0.02936
|
|
183 7PZ 0.16412 -0.24277 0.14786 0.31933 0.26925
|
|
184 8D 0 -0.17220 -0.05833 -0.00837 -0.09104 -0.04190
|
|
185 8D+1 -0.00706 -0.05055 0.00396 -0.05841 -0.02757
|
|
186 8D-1 0.01679 -0.10957 -0.00665 -0.05767 -0.03035
|
|
187 8D+2 -0.01317 0.05556 0.03398 0.01302 0.02686
|
|
188 8D-2 0.00129 -0.05716 -0.00853 -0.04623 -0.01973
|
|
189 9D 0 0.78892 0.13619 0.06250 -0.20419 -0.12054
|
|
190 9D+1 -0.01150 -0.11228 -0.23942 -0.38485 -0.33115
|
|
191 9D-1 0.15943 0.41474 -0.25818 -0.08237 0.04943
|
|
192 9D+2 -0.09487 -0.15964 -0.11108 -0.14008 -0.17951
|
|
193 9D-2 -0.23532 0.11347 -0.22061 -0.10258 -0.08887
|
|
194 10F 0 0.16681 -0.02652 0.07773 0.07702 0.15489
|
|
195 10F+1 -0.22548 0.06651 0.03943 0.25075 0.22511
|
|
196 10F-1 -0.19871 -0.04209 0.07057 0.32046 -0.02718
|
|
197 10F+2 0.13776 -0.10888 0.26115 0.17378 -0.16515
|
|
198 10F-2 0.07415 0.03995 0.24729 0.20304 0.25322
|
|
199 10F+3 0.00491 -0.08961 -0.26321 -0.14381 0.23233
|
|
200 10F-3 -0.03840 0.00007 -0.22155 0.03824 0.18664
|
|
201 6 H 1S -0.28505 0.08136 -0.17641 0.20103 -0.11055
|
|
202 2S 0.68560 -1.65293 -0.06152 0.53963 -0.14554
|
|
203 3S 1.86345 0.22994 -0.61201 0.86923 -0.82200
|
|
204 4S 0.33391 0.07176 0.04543 -0.26130 0.09592
|
|
205 5PX -0.01292 0.01261 -0.05957 0.10344 0.00273
|
|
206 5PY 0.02635 0.10205 -0.02683 0.16962 -0.10141
|
|
207 5PZ 0.17410 -0.06104 0.14969 -0.07439 0.10586
|
|
208 6PX -0.46135 0.41847 0.40632 -0.66827 0.44161
|
|
209 6PY -0.23861 -0.15867 0.27935 -0.31341 -0.01020
|
|
210 6PZ -0.72862 -0.28171 -0.41194 0.72013 -0.47872
|
|
211 7PX -0.55556 0.03483 0.18942 -0.23393 0.28114
|
|
212 7PY -0.36126 -0.28143 0.24297 0.05440 -0.02936
|
|
213 7PZ 0.16412 0.24277 -0.14786 0.31933 -0.26925
|
|
214 8D 0 0.17220 -0.05833 -0.00837 0.09104 -0.04190
|
|
215 8D+1 -0.00706 0.05055 -0.00396 -0.05841 0.02757
|
|
216 8D-1 0.01679 0.10957 0.00665 -0.05767 0.03035
|
|
217 8D+2 0.01317 0.05556 0.03398 -0.01302 0.02686
|
|
218 8D-2 -0.00129 -0.05716 -0.00853 0.04623 -0.01973
|
|
219 9D 0 -0.78892 0.13619 0.06250 0.20419 -0.12054
|
|
220 9D+1 -0.01150 0.11228 0.23942 -0.38485 0.33115
|
|
221 9D-1 0.15943 -0.41474 0.25818 -0.08237 -0.04943
|
|
222 9D+2 0.09487 -0.15964 -0.11108 0.14008 -0.17951
|
|
223 9D-2 0.23532 0.11347 -0.22061 0.10258 -0.08887
|
|
224 10F 0 0.16681 0.02652 -0.07773 0.07702 -0.15489
|
|
225 10F+1 0.22548 0.06651 0.03943 -0.25075 0.22511
|
|
226 10F-1 0.19871 -0.04209 0.07057 -0.32046 -0.02718
|
|
227 10F+2 0.13776 0.10888 -0.26115 0.17378 0.16515
|
|
228 10F-2 0.07415 -0.03995 -0.24729 0.20304 -0.25322
|
|
229 10F+3 -0.00491 -0.08961 -0.26321 0.14381 0.23233
|
|
230 10F-3 0.03840 0.00007 -0.22155 -0.03824 0.18664
|
|
136 137 138 139 140
|
|
V V V V V
|
|
Eigenvalues -- 6.48561 6.51128 6.54951 6.67254 6.67771
|
|
1 1 C 1S 0.00000 0.00000 0.00187 -0.01124 0.00000
|
|
2 2S 0.00000 0.00000 -0.01787 0.04258 0.00000
|
|
3 3S 0.00000 0.00000 -0.12382 -0.71920 0.00000
|
|
4 4S 0.00000 0.00000 -0.14140 5.42951 0.00000
|
|
5 5S 0.00000 0.00000 -0.31154 1.43670 0.00000
|
|
6 6PX 0.00000 0.00000 -0.05996 -0.22069 0.00000
|
|
7 6PY 0.00000 0.00000 0.03681 -0.21448 0.00000
|
|
8 6PZ 0.25306 -0.24616 0.00000 0.00000 -0.08177
|
|
9 7PX 0.00000 0.00000 -0.11484 1.03344 0.00000
|
|
10 7PY 0.00000 0.00000 -0.22074 0.41801 0.00000
|
|
11 7PZ -0.62068 0.83993 0.00000 0.00000 -0.31296
|
|
12 8PX 0.00000 0.00000 4.52531 -2.33388 0.00000
|
|
13 8PY 0.00000 0.00000 0.74768 2.05369 0.00000
|
|
14 8PZ 3.14098 0.24543 0.00000 0.00000 2.58242
|
|
15 9PX 0.00000 0.00000 0.30800 -0.35145 0.00000
|
|
16 9PY 0.00000 0.00000 0.12986 0.17028 0.00000
|
|
17 9PZ 0.25816 -0.02331 0.00000 0.00000 0.01177
|
|
18 10D 0 0.00000 0.00000 -0.31254 -0.21011 0.00000
|
|
19 10D+1 -0.13079 -0.29438 0.00000 0.00000 -0.17535
|
|
20 10D-1 -0.23182 0.03848 0.00000 0.00000 -0.23003
|
|
21 10D+2 0.00000 0.00000 0.24697 0.10308 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.15414 0.15121 0.00000
|
|
23 11D 0 0.00000 0.00000 1.10908 0.84008 0.00000
|
|
24 11D+1 0.13807 1.09613 0.00000 0.00000 0.78502
|
|
25 11D-1 0.67204 -0.26528 0.00000 0.00000 0.25553
|
|
26 11D+2 0.00000 0.00000 -0.71062 -0.14288 0.00000
|
|
27 11D-2 0.00000 0.00000 0.28063 -0.62720 0.00000
|
|
28 12D 0 0.00000 0.00000 1.24246 -0.00266 0.00000
|
|
29 12D+1 0.66770 0.43038 0.00000 0.00000 0.77721
|
|
30 12D-1 0.54957 -0.01421 0.00000 0.00000 0.74148
|
|
31 12D+2 0.00000 0.00000 -0.55084 0.34828 0.00000
|
|
32 12D-2 0.00000 0.00000 0.86315 -0.15832 0.00000
|
|
33 13F 0 -0.06273 -0.09396 0.00000 0.00000 -0.32876
|
|
34 13F+1 0.00000 0.00000 -0.21292 0.12858 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.33884 0.37392 0.00000
|
|
36 13F+2 0.23692 -0.07430 0.00000 0.00000 -0.34967
|
|
37 13F-2 -0.12957 -0.07220 0.00000 0.00000 -0.58057
|
|
38 13F+3 0.00000 0.00000 -0.34021 -0.00796 0.00000
|
|
39 13F-3 0.00000 0.00000 0.29051 0.09611 0.00000
|
|
40 14F 0 -1.55809 1.38956 0.00000 0.00000 0.20266
|
|
41 14F+1 0.00000 0.00000 0.47202 0.71374 0.00000
|
|
42 14F-1 0.00000 0.00000 0.57340 -0.30011 0.00000
|
|
43 14F+2 0.81562 2.17726 0.00000 0.00000 -0.25686
|
|
44 14F-2 0.61366 -0.37841 0.00000 0.00000 1.39600
|
|
45 14F+3 0.00000 0.00000 1.25447 1.51612 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.41765 0.72276 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.34908 0.25029 0.00000
|
|
48 15G+1 0.36562 0.76837 0.00000 0.00000 0.20836
|
|
49 15G-1 -0.29754 -0.29248 0.00000 0.00000 0.52533
|
|
50 15G+2 0.00000 0.00000 0.61215 0.18384 0.00000
|
|
51 15G-2 0.00000 0.00000 0.36170 0.20270 0.00000
|
|
52 15G+3 -0.26851 0.52577 0.00000 0.00000 -0.19615
|
|
53 15G-3 0.84230 -0.05988 0.00000 0.00000 0.27423
|
|
54 15G+4 0.00000 0.00000 -0.47073 -0.58695 0.00000
|
|
55 15G-4 0.00000 0.00000 0.31617 -0.87723 0.00000
|
|
56 2 O 1S 0.00000 0.00000 0.00245 -0.00365 0.00000
|
|
57 2S 0.00000 0.00000 -0.01861 0.01294 0.00000
|
|
58 3S 0.00000 0.00000 -0.23513 0.13371 0.00000
|
|
59 4S 0.00000 0.00000 0.73404 -0.54367 0.00000
|
|
60 5S 0.00000 0.00000 -0.09537 -0.78308 0.00000
|
|
61 6PX 0.00000 0.00000 -0.00115 0.00033 0.00000
|
|
62 6PY 0.00000 0.00000 0.01714 -0.00647 0.00000
|
|
63 6PZ 0.00005 -0.03659 0.00000 0.00000 -0.00212
|
|
64 7PX 0.00000 0.00000 0.01056 -0.18224 0.00000
|
|
65 7PY 0.00000 0.00000 -0.01097 0.04647 0.00000
|
|
66 7PZ 0.04051 -0.20623 0.00000 0.00000 0.09796
|
|
67 8PX 0.00000 0.00000 0.47774 0.22296 0.00000
|
|
68 8PY 0.00000 0.00000 0.10551 -0.19505 0.00000
|
|
69 8PZ -0.23209 1.13395 0.00000 0.00000 -0.25031
|
|
70 9PX 0.00000 0.00000 -0.14855 0.13418 0.00000
|
|
71 9PY 0.00000 0.00000 0.01454 -0.13568 0.00000
|
|
72 9PZ 0.00876 0.21948 0.00000 0.00000 0.11367
|
|
73 10D 0 0.00000 0.00000 0.00626 0.01254 0.00000
|
|
74 10D+1 0.00440 0.00373 0.00000 0.00000 0.00114
|
|
75 10D-1 0.00337 0.01236 0.00000 0.00000 -0.02765
|
|
76 10D+2 0.00000 0.00000 -0.00138 0.00958 0.00000
|
|
77 10D-2 0.00000 0.00000 -0.00922 0.02152 0.00000
|
|
78 11D 0 0.00000 0.00000 -0.10600 0.09028 0.00000
|
|
79 11D+1 0.00197 0.02389 0.00000 0.00000 -0.02052
|
|
80 11D-1 -0.10209 0.20983 0.00000 0.00000 -0.11663
|
|
81 11D+2 0.00000 0.00000 0.00105 -0.23045 0.00000
|
|
82 11D-2 0.00000 0.00000 0.00390 0.13231 0.00000
|
|
83 12D 0 0.00000 0.00000 0.02177 0.12322 0.00000
|
|
84 12D+1 0.07143 -0.10768 0.00000 0.00000 0.33634
|
|
85 12D-1 -0.19145 0.97462 0.00000 0.00000 -0.36846
|
|
86 12D+2 0.00000 0.00000 0.01115 -0.21037 0.00000
|
|
87 12D-2 0.00000 0.00000 0.06452 0.66827 0.00000
|
|
88 13F 0 -0.00324 0.01598 0.00000 0.00000 -0.02611
|
|
89 13F+1 0.00000 0.00000 0.00335 0.00580 0.00000
|
|
90 13F-1 0.00000 0.00000 -0.00723 -0.00694 0.00000
|
|
91 13F+2 -0.01052 0.02760 0.00000 0.00000 -0.02098
|
|
92 13F-2 0.00386 -0.00770 0.00000 0.00000 -0.00008
|
|
93 13F+3 0.00000 0.00000 -0.01903 0.04450 0.00000
|
|
94 13F-3 0.00000 0.00000 -0.00650 0.02031 0.00000
|
|
95 14F 0 0.03559 -0.31468 0.00000 0.00000 0.28640
|
|
96 14F+1 0.00000 0.00000 -0.09187 0.06104 0.00000
|
|
97 14F-1 0.00000 0.00000 0.13719 0.09422 0.00000
|
|
98 14F+2 -0.00153 -0.49623 0.00000 0.00000 0.49994
|
|
99 14F-2 0.05300 0.02302 0.00000 0.00000 0.15789
|
|
100 14F+3 0.00000 0.00000 0.06415 -0.72845 0.00000
|
|
101 14F-3 0.00000 0.00000 -0.08744 -0.17764 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00107 0.06135 0.00000
|
|
103 15G+1 0.02301 0.01618 0.00000 0.00000 -0.03467
|
|
104 15G-1 0.02398 -0.00460 0.00000 0.00000 -0.08539
|
|
105 15G+2 0.00000 0.00000 0.02347 0.00761 0.00000
|
|
106 15G-2 0.00000 0.00000 -0.03333 -0.02630 0.00000
|
|
107 15G+3 0.00564 0.03898 0.00000 0.00000 -0.03053
|
|
108 15G-3 0.00439 -0.00669 0.00000 0.00000 -0.03989
|
|
109 15G+4 0.00000 0.00000 -0.00830 -0.04683 0.00000
|
|
110 15G-4 0.00000 0.00000 -0.06423 0.04262 0.00000
|
|
111 3 H 1S 0.00000 0.00000 -0.07028 0.13191 0.00000
|
|
112 2S 0.00000 0.00000 1.79159 -0.82802 0.00000
|
|
113 3S 0.00000 0.00000 3.20028 -2.77519 0.00000
|
|
114 4S 0.00000 0.00000 0.06331 -0.32619 0.00000
|
|
115 5PX 0.00000 0.00000 0.00554 0.08170 0.00000
|
|
116 5PY 0.00000 0.00000 0.03836 0.07570 0.00000
|
|
117 5PZ 0.12292 0.12043 0.00000 0.00000 0.13644
|
|
118 6PX 0.00000 0.00000 0.60749 -0.77966 0.00000
|
|
119 6PY 0.00000 0.00000 -0.80759 -1.11907 0.00000
|
|
120 6PZ -1.17038 -0.37525 0.00000 0.00000 0.11530
|
|
121 7PX 0.00000 0.00000 0.67412 -1.08014 0.00000
|
|
122 7PY 0.00000 0.00000 -0.50407 -0.43741 0.00000
|
|
123 7PZ -0.58827 0.09245 0.00000 0.00000 0.27444
|
|
124 8D 0 0.00000 0.00000 -0.09473 0.06973 0.00000
|
|
125 8D+1 0.16520 0.08247 0.00000 0.00000 0.03810
|
|
126 8D-1 0.01935 0.02067 0.00000 0.00000 -0.01052
|
|
127 8D+2 0.00000 0.00000 0.19503 0.05706 0.00000
|
|
128 8D-2 0.00000 0.00000 -0.07046 0.10207 0.00000
|
|
129 9D 0 0.00000 0.00000 0.13816 0.05340 0.00000
|
|
130 9D+1 -0.93938 -0.09170 0.00000 0.00000 0.20706
|
|
131 9D-1 0.35013 0.13280 0.00000 0.00000 0.12791
|
|
132 9D+2 0.00000 0.00000 -0.28834 -0.56128 0.00000
|
|
133 9D-2 0.00000 0.00000 -0.45789 -0.99458 0.00000
|
|
134 10F 0 0.25710 -0.41920 0.00000 0.00000 -0.06237
|
|
135 10F+1 0.00000 0.00000 -0.08938 -0.04757 0.00000
|
|
136 10F-1 0.00000 0.00000 0.17180 -0.00900 0.00000
|
|
137 10F+2 0.22807 -0.16094 0.00000 0.00000 0.20500
|
|
138 10F-2 0.09630 0.11230 0.00000 0.00000 0.02383
|
|
139 10F+3 0.00000 0.00000 0.09813 -0.04818 0.00000
|
|
140 10F-3 0.00000 0.00000 -0.15638 -0.19162 0.00000
|
|
141 4 H 1S 0.00000 0.00000 0.00891 -0.01075 0.00000
|
|
142 2S 0.00000 0.00000 -0.33742 0.27813 0.00000
|
|
143 3S 0.00000 0.00000 0.31353 1.05836 0.00000
|
|
144 4S 0.00000 0.00000 0.05766 -0.01347 0.00000
|
|
145 5PX 0.00000 0.00000 -0.04137 0.10879 0.00000
|
|
146 5PY 0.00000 0.00000 -0.05164 0.04259 0.00000
|
|
147 5PZ -0.01961 -0.01451 0.00000 0.00000 0.07342
|
|
148 6PX 0.00000 0.00000 0.26715 -0.32942 0.00000
|
|
149 6PY 0.00000 0.00000 0.00644 0.36991 0.00000
|
|
150 6PZ 0.05501 0.05097 0.00000 0.00000 -0.17047
|
|
151 7PX 0.00000 0.00000 -0.06518 -0.36354 0.00000
|
|
152 7PY 0.00000 0.00000 0.08828 0.54022 0.00000
|
|
153 7PZ -0.13870 0.02898 0.00000 0.00000 -0.12058
|
|
154 8D 0 0.00000 0.00000 0.05399 -0.08345 0.00000
|
|
155 8D+1 0.00842 -0.01766 0.00000 0.00000 0.00176
|
|
156 8D-1 -0.02637 0.02997 0.00000 0.00000 0.07526
|
|
157 8D+2 0.00000 0.00000 0.04079 -0.05700 0.00000
|
|
158 8D-2 0.00000 0.00000 0.03239 0.02167 0.00000
|
|
159 9D 0 0.00000 0.00000 0.02965 -0.16463 0.00000
|
|
160 9D+1 0.01595 -0.04063 0.00000 0.00000 0.07404
|
|
161 9D-1 -0.03193 -0.02186 0.00000 0.00000 -0.07734
|
|
162 9D+2 0.00000 0.00000 -0.07705 -0.18061 0.00000
|
|
163 9D-2 0.00000 0.00000 0.02886 -0.45320 0.00000
|
|
164 10F 0 0.16443 0.00185 0.00000 0.00000 -0.37701
|
|
165 10F+1 0.00000 0.00000 -0.14476 0.11384 0.00000
|
|
166 10F-1 0.00000 0.00000 0.13341 -0.26250 0.00000
|
|
167 10F+2 0.06506 -0.08344 0.00000 0.00000 -0.17566
|
|
168 10F-2 -0.16666 -0.10947 0.00000 0.00000 0.25116
|
|
169 10F+3 0.00000 0.00000 -0.05750 0.14976 0.00000
|
|
170 10F-3 0.00000 0.00000 0.07816 -0.02579 0.00000
|
|
171 5 H 1S 0.13005 -0.10898 0.07690 -0.18028 0.09175
|
|
172 2S -0.85631 -0.27046 -1.08893 -0.21795 -1.33691
|
|
173 3S -1.70269 -0.54774 -1.43023 -1.60199 -1.18998
|
|
174 4S -0.08984 0.07721 -0.01669 -0.00176 0.04428
|
|
175 5PX 0.06685 -0.06527 0.14447 -0.07280 -0.04412
|
|
176 5PY -0.05361 -0.00628 0.02299 -0.04217 0.01538
|
|
177 5PZ 0.02769 -0.02637 -0.06044 -0.21194 0.06403
|
|
178 6PX -0.58976 -0.08278 -0.14390 0.36254 0.26469
|
|
179 6PY -0.00467 1.23468 0.38433 0.54472 -0.00562
|
|
180 6PZ 0.62912 -0.04944 0.35067 0.49613 0.29793
|
|
181 7PX -0.14969 -0.24248 0.13498 0.44314 0.05941
|
|
182 7PY 0.07161 0.75895 0.22347 0.36045 -0.08126
|
|
183 7PZ 0.63086 -0.07435 0.18286 0.32875 0.16827
|
|
184 8D 0 0.02414 -0.08243 -0.01727 -0.00167 -0.07998
|
|
185 8D+1 -0.15091 -0.02241 -0.12317 0.01669 -0.06870
|
|
186 8D-1 -0.06628 0.00808 -0.04909 -0.04515 -0.10583
|
|
187 8D+2 -0.07347 -0.08231 -0.05186 -0.03488 0.03629
|
|
188 8D-2 0.00999 -0.00520 -0.06233 0.03321 -0.06160
|
|
189 9D 0 -0.41851 0.31073 0.07225 0.09637 0.04207
|
|
190 9D+1 0.34925 0.32835 0.19836 -0.26881 0.09743
|
|
191 9D-1 0.00576 -0.75790 -0.16863 -0.32165 0.22640
|
|
192 9D+2 0.19795 0.45469 0.12699 -0.01601 -0.08006
|
|
193 9D-2 0.34671 -0.40318 0.12637 -0.26070 -0.00850
|
|
194 10F 0 0.01188 -0.02791 -0.16896 -0.06657 0.03180
|
|
195 10F+1 0.01830 0.11657 0.05090 0.02211 0.02710
|
|
196 10F-1 0.09401 0.12428 0.09868 0.15173 0.05720
|
|
197 10F+2 0.13928 -0.23267 0.05674 0.00929 -0.07263
|
|
198 10F-2 0.03449 0.13368 0.00732 0.07816 -0.00736
|
|
199 10F+3 0.09980 0.08997 -0.08785 -0.11255 -0.13545
|
|
200 10F-3 -0.06751 0.10356 0.01621 0.12512 0.01971
|
|
201 6 H 1S -0.13005 0.10898 0.07690 -0.18028 -0.09175
|
|
202 2S 0.85631 0.27046 -1.08893 -0.21795 1.33691
|
|
203 3S 1.70269 0.54774 -1.43023 -1.60199 1.18998
|
|
204 4S 0.08984 -0.07721 -0.01669 -0.00176 -0.04428
|
|
205 5PX -0.06685 0.06527 0.14447 -0.07280 0.04412
|
|
206 5PY 0.05361 0.00628 0.02299 -0.04217 -0.01538
|
|
207 5PZ 0.02769 -0.02637 0.06044 0.21194 0.06403
|
|
208 6PX 0.58976 0.08278 -0.14390 0.36254 -0.26469
|
|
209 6PY 0.00467 -1.23468 0.38433 0.54472 0.00562
|
|
210 6PZ 0.62912 -0.04944 -0.35067 -0.49613 0.29793
|
|
211 7PX 0.14969 0.24248 0.13498 0.44314 -0.05941
|
|
212 7PY -0.07161 -0.75895 0.22347 0.36045 0.08126
|
|
213 7PZ 0.63086 -0.07435 -0.18286 -0.32875 0.16827
|
|
214 8D 0 -0.02414 0.08243 -0.01727 -0.00167 0.07998
|
|
215 8D+1 -0.15091 -0.02241 0.12317 -0.01669 -0.06870
|
|
216 8D-1 -0.06628 0.00808 0.04909 0.04515 -0.10583
|
|
217 8D+2 0.07347 0.08231 -0.05186 -0.03488 -0.03629
|
|
218 8D-2 -0.00999 0.00520 -0.06233 0.03321 0.06160
|
|
219 9D 0 0.41851 -0.31073 0.07225 0.09637 -0.04207
|
|
220 9D+1 0.34925 0.32835 -0.19836 0.26881 0.09743
|
|
221 9D-1 0.00576 -0.75790 0.16863 0.32165 0.22640
|
|
222 9D+2 -0.19795 -0.45469 0.12699 -0.01601 0.08006
|
|
223 9D-2 -0.34671 0.40318 0.12637 -0.26070 0.00850
|
|
224 10F 0 0.01188 -0.02791 0.16896 0.06657 0.03180
|
|
225 10F+1 -0.01830 -0.11657 0.05090 0.02211 -0.02710
|
|
226 10F-1 -0.09401 -0.12428 0.09868 0.15173 -0.05720
|
|
227 10F+2 0.13928 -0.23267 -0.05674 -0.00929 -0.07263
|
|
228 10F-2 0.03449 0.13368 -0.00732 -0.07816 -0.00736
|
|
229 10F+3 -0.09980 -0.08997 -0.08785 -0.11255 0.13545
|
|
230 10F-3 0.06751 -0.10356 0.01621 0.12512 -0.01971
|
|
141 142 143 144 145
|
|
V V V V V
|
|
Eigenvalues -- 6.70233 6.95210 7.01902 7.07571 7.08533
|
|
1 1 C 1S -0.02631 -0.00056 -0.00313 0.00000 0.00000
|
|
2 2S 0.11324 -0.00160 0.00093 0.00000 0.00000
|
|
3 3S 0.18708 -1.96171 -0.67911 0.00000 0.00000
|
|
4 4S 4.65059 9.69772 3.41918 0.00000 0.00000
|
|
5 5S 1.07782 3.13750 1.36841 0.00000 0.00000
|
|
6 6PX 0.15851 0.22311 -0.47592 0.00000 0.00000
|
|
7 6PY -0.16355 -0.28902 -0.07251 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.15456 -0.71509
|
|
9 7PX -0.64196 -0.50077 1.23194 0.00000 0.00000
|
|
10 7PY -0.00811 0.93153 0.18181 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.36241 1.52519
|
|
12 8PX 0.40857 -0.75866 3.37826 0.00000 0.00000
|
|
13 8PY 4.17496 -0.44163 0.63478 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.96646 4.25923
|
|
15 9PX 0.09963 0.02923 0.59358 0.00000 0.00000
|
|
16 9PY 0.41913 -0.10662 -0.09620 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.11927 0.59994
|
|
18 10D 0 0.13462 -0.08050 0.26316 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.07282 0.49588
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.05530 -0.06014
|
|
21 10D+2 0.00811 -0.02314 -0.15806 0.00000 0.00000
|
|
22 10D-2 -0.04194 -0.04470 0.20354 0.00000 0.00000
|
|
23 11D 0 -0.53040 0.36152 -0.19247 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.02605 -0.53380
|
|
25 11D-1 0.00000 0.00000 0.00000 0.08214 0.74183
|
|
26 11D+2 0.01975 0.74719 -0.00679 0.00000 0.00000
|
|
27 11D-2 0.16109 0.27507 0.45597 0.00000 0.00000
|
|
28 12D 0 0.31828 -0.30175 -0.23463 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.21155 -0.21943
|
|
30 12D-1 0.00000 0.00000 0.00000 0.18196 0.22055
|
|
31 12D+2 0.40090 -0.03354 0.07899 0.00000 0.00000
|
|
32 12D-2 0.20177 -0.00205 -0.00551 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.00798 0.02841
|
|
34 13F+1 0.22548 0.42073 0.16540 0.00000 0.00000
|
|
35 13F-1 0.23182 0.06150 0.45135 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.00865 -0.00356
|
|
37 13F-2 0.00000 0.00000 0.00000 0.13262 0.35734
|
|
38 13F+3 -0.21618 -0.11765 0.35224 0.00000 0.00000
|
|
39 13F-3 0.48201 0.13944 -0.13741 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.26342 -0.10912
|
|
41 14F+1 -0.47988 0.43777 0.10115 0.00000 0.00000
|
|
42 14F-1 -0.03522 0.68639 -0.74449 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.73247 -0.29196
|
|
44 14F-2 0.00000 0.00000 0.00000 0.09999 -0.97561
|
|
45 14F+3 -0.69881 -0.61746 -0.46369 0.00000 0.00000
|
|
46 14F-3 -0.46539 0.36737 0.84524 0.00000 0.00000
|
|
47 15G 0 -0.54441 0.29995 -0.16080 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.30174 0.55263
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.32162 0.46429
|
|
50 15G+2 -0.85728 0.11180 0.39828 0.00000 0.00000
|
|
51 15G-2 0.32279 0.53395 0.30438 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.20663 -0.15187
|
|
53 15G-3 0.00000 0.00000 0.00000 0.38747 0.20133
|
|
54 15G+4 -0.37604 0.78108 -0.21800 0.00000 0.00000
|
|
55 15G-4 0.04123 0.01780 0.11081 0.00000 0.00000
|
|
56 2 O 1S -0.01587 0.00888 -0.00245 0.00000 0.00000
|
|
57 2S 0.02379 0.02397 0.00721 0.00000 0.00000
|
|
58 3S -0.03880 0.43113 0.12078 0.00000 0.00000
|
|
59 4S 0.72191 -1.25162 -0.32871 0.00000 0.00000
|
|
60 5S 0.51175 -1.92086 0.00773 0.00000 0.00000
|
|
61 6PX 0.01151 0.00061 -0.00279 0.00000 0.00000
|
|
62 6PY 0.09020 -0.12229 0.01499 0.00000 0.00000
|
|
63 6PZ 0.00000 0.00000 0.00000 -0.00808 0.01563
|
|
64 7PX 0.01631 0.16030 -0.01489 0.00000 0.00000
|
|
65 7PY 0.10434 -0.07356 0.09018 0.00000 0.00000
|
|
66 7PZ 0.00000 0.00000 0.00000 -0.03268 0.11296
|
|
67 8PX -0.55516 -0.61820 -0.28580 0.00000 0.00000
|
|
68 8PY 1.02120 -0.67669 -0.36930 0.00000 0.00000
|
|
69 8PZ 0.00000 0.00000 0.00000 0.25026 -0.42839
|
|
70 9PX -0.08826 -0.03992 0.25010 0.00000 0.00000
|
|
71 9PY 0.08942 -0.24111 -0.23276 0.00000 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00000 0.12961 -0.28973
|
|
73 10D 0 0.02039 -0.02085 -0.00635 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00693 -0.00836
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00869 -0.02522
|
|
76 10D+2 0.05112 -0.02977 0.00624 0.00000 0.00000
|
|
77 10D-2 -0.01388 0.00501 -0.01254 0.00000 0.00000
|
|
78 11D 0 -0.13690 0.16589 -0.03643 0.00000 0.00000
|
|
79 11D+1 0.00000 0.00000 0.00000 0.05035 0.03503
|
|
80 11D-1 0.00000 0.00000 0.00000 0.19193 -0.17672
|
|
81 11D+2 -0.30572 0.23242 0.00455 0.00000 0.00000
|
|
82 11D-2 0.01663 -0.14838 -0.06285 0.00000 0.00000
|
|
83 12D 0 0.15466 0.15769 -0.09704 0.00000 0.00000
|
|
84 12D+1 0.00000 0.00000 0.00000 0.29853 -0.11884
|
|
85 12D-1 0.00000 0.00000 0.00000 0.29128 -0.42325
|
|
86 12D+2 0.34330 -0.07109 0.25818 0.00000 0.00000
|
|
87 12D-2 -0.08621 0.32513 -0.07586 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00194 -0.01576
|
|
89 13F+1 0.00477 0.00357 0.02056 0.00000 0.00000
|
|
90 13F-1 0.00673 -0.01395 -0.01656 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00000 -0.02952 -0.02213
|
|
92 13F-2 0.00000 0.00000 0.00000 -0.02527 0.00071
|
|
93 13F+3 -0.01920 -0.01668 -0.02778 0.00000 0.00000
|
|
94 13F-3 0.00551 -0.01961 -0.01587 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 -0.07722 0.18035
|
|
96 14F+1 0.13796 0.09224 -0.16601 0.00000 0.00000
|
|
97 14F-1 -0.08268 -0.09423 0.02529 0.00000 0.00000
|
|
98 14F+2 0.00000 0.00000 0.00000 0.34672 0.18485
|
|
99 14F-2 0.00000 0.00000 0.00000 0.57724 -0.19679
|
|
100 14F+3 0.34813 0.04150 -0.00835 0.00000 0.00000
|
|
101 14F-3 0.28724 0.19862 0.29856 0.00000 0.00000
|
|
102 15G 0 -0.01602 -0.03090 -0.02118 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.06256 -0.00770
|
|
104 15G-1 0.00000 0.00000 0.00000 0.05830 -0.07145
|
|
105 15G+2 -0.00561 0.00458 0.04862 0.00000 0.00000
|
|
106 15G-2 -0.00998 -0.00972 -0.01041 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 -0.04074 0.00709
|
|
108 15G-3 0.00000 0.00000 0.00000 -0.10013 -0.03550
|
|
109 15G+4 0.06516 -0.00970 0.00260 0.00000 0.00000
|
|
110 15G-4 -0.01424 -0.00920 0.00353 0.00000 0.00000
|
|
111 3 H 1S -0.20578 -0.19803 0.21080 0.00000 0.00000
|
|
112 2S -0.00232 -0.74662 -0.76017 0.00000 0.00000
|
|
113 3S -2.23689 -3.67469 2.46506 0.00000 0.00000
|
|
114 4S 0.03046 -0.12590 0.08201 0.00000 0.00000
|
|
115 5PX 0.31670 0.37868 -0.21843 0.00000 0.00000
|
|
116 5PY -0.06100 -0.18260 0.17115 0.00000 0.00000
|
|
117 5PZ 0.00000 0.00000 0.00000 -0.06307 -0.04314
|
|
118 6PX -0.89135 -1.14809 0.51214 0.00000 0.00000
|
|
119 6PY 0.25514 0.98267 -0.53872 0.00000 0.00000
|
|
120 6PZ 0.00000 0.00000 0.00000 -0.39901 -0.63177
|
|
121 7PX -0.83155 -1.12635 1.09124 0.00000 0.00000
|
|
122 7PY 0.12004 0.73958 -0.54906 0.00000 0.00000
|
|
123 7PZ 0.00000 0.00000 0.00000 -0.32396 -0.78190
|
|
124 8D 0 -0.04229 -0.01866 0.05683 0.00000 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.03180 0.13591
|
|
126 8D-1 0.00000 0.00000 0.00000 0.04515 -0.04521
|
|
127 8D+2 0.02276 -0.05988 -0.06596 0.00000 0.00000
|
|
128 8D-2 0.04711 -0.07058 0.14400 0.00000 0.00000
|
|
129 9D 0 0.20972 0.23110 -0.34331 0.00000 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 -0.43989 -0.76534
|
|
131 9D-1 0.00000 0.00000 0.00000 0.09766 0.07676
|
|
132 9D+2 -0.41496 -0.06161 0.26978 0.00000 0.00000
|
|
133 9D-2 0.15804 0.75373 -0.49063 0.00000 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.10443 0.04723
|
|
135 10F+1 0.06929 0.03874 0.07190 0.00000 0.00000
|
|
136 10F-1 -0.04790 0.26584 0.31654 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 -0.13235 -0.10135
|
|
138 10F-2 0.00000 0.00000 0.00000 -0.07522 -0.07623
|
|
139 10F+3 -0.06624 0.12431 0.13729 0.00000 0.00000
|
|
140 10F-3 0.15241 0.19695 0.12011 0.00000 0.00000
|
|
141 4 H 1S 0.06661 -0.00760 0.03962 0.00000 0.00000
|
|
142 2S 0.09779 0.57797 0.10946 0.00000 0.00000
|
|
143 3S 0.36109 0.15173 -0.73495 0.00000 0.00000
|
|
144 4S -0.03262 -0.14778 -0.23214 0.00000 0.00000
|
|
145 5PX 0.06872 0.05916 0.03303 0.00000 0.00000
|
|
146 5PY -0.00284 -0.11720 -0.08353 0.00000 0.00000
|
|
147 5PZ 0.00000 0.00000 0.00000 -0.08027 -0.06623
|
|
148 6PX -0.36667 -0.28798 -0.11202 0.00000 0.00000
|
|
149 6PY -0.20073 0.06786 0.05472 0.00000 0.00000
|
|
150 6PZ 0.00000 0.00000 0.00000 -0.01064 0.00228
|
|
151 7PX -0.15233 -0.06372 0.18316 0.00000 0.00000
|
|
152 7PY -0.09956 -0.34018 -0.32962 0.00000 0.00000
|
|
153 7PZ 0.00000 0.00000 0.00000 -0.17396 0.04282
|
|
154 8D 0 0.01385 0.03803 0.04431 0.00000 0.00000
|
|
155 8D+1 0.00000 0.00000 0.00000 -0.01853 -0.02606
|
|
156 8D-1 0.00000 0.00000 0.00000 -0.06858 -0.01217
|
|
157 8D+2 0.03764 0.04499 0.09733 0.00000 0.00000
|
|
158 8D-2 -0.03352 -0.05810 -0.00117 0.00000 0.00000
|
|
159 9D 0 -0.10391 0.08063 0.12774 0.00000 0.00000
|
|
160 9D+1 0.00000 0.00000 0.00000 -0.00615 0.07496
|
|
161 9D-1 0.00000 0.00000 0.00000 -0.36905 0.05067
|
|
162 9D+2 0.22334 0.08115 0.11264 0.00000 0.00000
|
|
163 9D-2 0.21336 0.14848 0.00046 0.00000 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00000 -0.04121 0.04620
|
|
165 10F+1 0.12460 -0.07226 -0.28694 0.00000 0.00000
|
|
166 10F-1 0.15930 0.08376 0.09333 0.00000 0.00000
|
|
167 10F+2 0.00000 0.00000 0.00000 0.50033 -0.14018
|
|
168 10F-2 0.00000 0.00000 0.00000 0.80351 -0.09256
|
|
169 10F+3 -0.03826 0.12926 -0.24322 0.00000 0.00000
|
|
170 10F-3 0.02516 -0.01158 0.24938 0.00000 0.00000
|
|
171 5 H 1S -0.02267 -0.07661 -0.14820 -0.06738 -0.24099
|
|
172 2S -0.12760 -0.69512 0.11373 -0.06171 0.26938
|
|
173 3S -2.37660 -2.55085 -2.96270 -0.92878 -3.44121
|
|
174 4S -0.13583 -0.24719 -0.13639 0.01345 -0.06855
|
|
175 5PX -0.13449 -0.10517 -0.14342 -0.03957 -0.09222
|
|
176 5PY 0.04595 -0.12877 -0.17184 -0.11692 -0.20349
|
|
177 5PZ -0.17787 -0.18323 -0.14727 -0.06162 -0.28096
|
|
178 6PX 0.41189 0.50383 -0.08559 -0.19086 0.77068
|
|
179 6PY -0.58122 0.48881 0.40518 0.35708 0.51404
|
|
180 6PZ 0.70108 0.67899 0.82607 0.28229 0.56595
|
|
181 7PX 0.41195 0.39833 0.00575 -0.05717 1.03606
|
|
182 7PY -0.18521 0.44758 0.50896 0.19324 0.56693
|
|
183 7PZ 0.90535 0.76578 1.27517 0.29815 0.90340
|
|
184 8D 0 0.05663 -0.05003 0.08790 -0.00187 -0.01308
|
|
185 8D+1 0.04524 -0.02042 -0.01499 -0.01183 0.09737
|
|
186 8D-1 -0.05399 0.01626 0.06913 0.05756 0.05619
|
|
187 8D+2 0.07611 0.00733 -0.03667 -0.03175 0.02839
|
|
188 8D-2 -0.06626 0.00607 0.01197 -0.02669 0.07026
|
|
189 9D 0 -0.50847 -0.02830 -0.61710 -0.17691 0.08220
|
|
190 9D+1 -0.34160 -0.18881 0.00855 0.14523 -0.64037
|
|
191 9D-1 0.37918 -0.28553 -0.30234 -0.22030 -0.29555
|
|
192 9D+2 -0.31263 0.01002 0.26180 0.17550 -0.19898
|
|
193 9D-2 0.21938 -0.19080 -0.09117 -0.03860 -0.28649
|
|
194 10F 0 0.03869 -0.05123 0.17711 0.16903 -0.06304
|
|
195 10F+1 0.01183 0.02307 -0.01161 -0.07448 0.00401
|
|
196 10F-1 -0.02348 0.10703 -0.09393 -0.04773 -0.04308
|
|
197 10F+2 0.02939 -0.03947 -0.00853 -0.00124 0.07270
|
|
198 10F-2 0.02814 -0.16452 0.08709 0.07495 0.10793
|
|
199 10F+3 0.03173 -0.13285 -0.01742 -0.15367 0.15867
|
|
200 10F-3 -0.09861 0.27114 -0.04258 0.05102 -0.23037
|
|
201 6 H 1S -0.02267 -0.07661 -0.14820 0.06738 0.24099
|
|
202 2S -0.12760 -0.69512 0.11373 0.06171 -0.26938
|
|
203 3S -2.37660 -2.55085 -2.96270 0.92878 3.44121
|
|
204 4S -0.13583 -0.24719 -0.13639 -0.01345 0.06855
|
|
205 5PX -0.13449 -0.10517 -0.14342 0.03957 0.09222
|
|
206 5PY 0.04595 -0.12877 -0.17184 0.11692 0.20349
|
|
207 5PZ 0.17787 0.18323 0.14727 -0.06162 -0.28096
|
|
208 6PX 0.41189 0.50383 -0.08559 0.19086 -0.77068
|
|
209 6PY -0.58122 0.48881 0.40518 -0.35708 -0.51404
|
|
210 6PZ -0.70108 -0.67899 -0.82607 0.28229 0.56595
|
|
211 7PX 0.41195 0.39833 0.00575 0.05717 -1.03606
|
|
212 7PY -0.18521 0.44758 0.50896 -0.19324 -0.56693
|
|
213 7PZ -0.90535 -0.76578 -1.27517 0.29815 0.90340
|
|
214 8D 0 0.05663 -0.05003 0.08790 0.00187 0.01308
|
|
215 8D+1 -0.04524 0.02042 0.01499 -0.01183 0.09737
|
|
216 8D-1 0.05399 -0.01626 -0.06913 0.05756 0.05619
|
|
217 8D+2 0.07611 0.00733 -0.03667 0.03175 -0.02839
|
|
218 8D-2 -0.06626 0.00607 0.01197 0.02669 -0.07026
|
|
219 9D 0 -0.50847 -0.02830 -0.61710 0.17691 -0.08220
|
|
220 9D+1 0.34160 0.18881 -0.00855 0.14523 -0.64037
|
|
221 9D-1 -0.37918 0.28553 0.30234 -0.22030 -0.29555
|
|
222 9D+2 -0.31263 0.01002 0.26180 -0.17550 0.19898
|
|
223 9D-2 0.21938 -0.19080 -0.09117 0.03860 0.28649
|
|
224 10F 0 -0.03869 0.05123 -0.17711 0.16903 -0.06304
|
|
225 10F+1 0.01183 0.02307 -0.01161 0.07448 -0.00401
|
|
226 10F-1 -0.02348 0.10703 -0.09393 0.04773 0.04308
|
|
227 10F+2 -0.02939 0.03947 0.00853 -0.00124 0.07270
|
|
228 10F-2 -0.02814 0.16452 -0.08709 0.07495 0.10793
|
|
229 10F+3 0.03173 -0.13285 -0.01742 0.15367 -0.15867
|
|
230 10F-3 -0.09861 0.27114 -0.04258 -0.05102 0.23037
|
|
146 147 148 149 150
|
|
V V V V V
|
|
Eigenvalues -- 7.13135 7.17415 7.21094 7.25486 7.34419
|
|
1 1 C 1S 0.00000 -0.02279 -0.05003 0.02356 0.00000
|
|
2 2S 0.00000 0.05082 0.13623 -0.10160 0.00000
|
|
3 3S 0.00000 0.45853 0.88248 -1.18941 0.00000
|
|
4 4S 0.00000 -0.36086 1.06410 2.50270 0.00000
|
|
5 5S 0.00000 -0.54695 0.43429 0.54028 0.00000
|
|
6 6PX 0.00000 0.25850 -0.23353 -0.29234 0.00000
|
|
7 6PY 0.00000 0.36456 0.51347 -0.16832 0.00000
|
|
8 6PZ 0.03010 0.00000 0.00000 0.00000 -0.03483
|
|
9 7PX 0.00000 -0.65700 0.53208 0.50329 0.00000
|
|
10 7PY 0.00000 -0.81927 -0.97706 0.35671 0.00000
|
|
11 7PZ -0.21832 0.00000 0.00000 0.00000 0.06336
|
|
12 8PX 0.00000 -0.18435 0.11636 1.83723 0.00000
|
|
13 8PY 0.00000 1.10117 1.21788 -0.42776 0.00000
|
|
14 8PZ 1.54687 0.00000 0.00000 0.00000 0.12678
|
|
15 9PX 0.00000 -0.35389 0.09845 0.08537 0.00000
|
|
16 9PY 0.00000 0.18677 0.06730 0.06652 0.00000
|
|
17 9PZ -0.01641 0.00000 0.00000 0.00000 -0.00025
|
|
18 10D 0 0.00000 -0.79781 -0.14236 0.12696 0.00000
|
|
19 10D+1 -0.81299 0.00000 0.00000 0.00000 -0.03672
|
|
20 10D-1 0.99369 0.00000 0.00000 0.00000 0.10566
|
|
21 10D+2 0.00000 -0.00707 -0.82484 0.35597 0.00000
|
|
22 10D-2 0.00000 0.98476 -0.43650 0.30964 0.00000
|
|
23 11D 0 0.00000 1.36200 0.21084 0.05649 0.00000
|
|
24 11D+1 1.90973 0.00000 0.00000 0.00000 0.09108
|
|
25 11D-1 -1.77236 0.00000 0.00000 0.00000 -0.11509
|
|
26 11D+2 0.00000 -0.26099 1.30811 -0.80251 0.00000
|
|
27 11D-2 0.00000 -1.86943 0.87024 -0.84310 0.00000
|
|
28 12D 0 0.00000 0.72299 0.24313 0.06299 0.00000
|
|
29 12D+1 0.57930 0.00000 0.00000 0.00000 -0.16247
|
|
30 12D-1 -0.39889 0.00000 0.00000 0.00000 -0.20611
|
|
31 12D+2 0.00000 0.36191 0.96811 -0.29993 0.00000
|
|
32 12D-2 0.00000 -0.65796 0.31159 -0.33204 0.00000
|
|
33 13F 0 0.19395 0.00000 0.00000 0.00000 0.05696
|
|
34 13F+1 0.00000 0.03664 0.00857 0.01342 0.00000
|
|
35 13F-1 0.00000 0.17499 0.31618 0.01390 0.00000
|
|
36 13F+2 0.20883 0.00000 0.00000 0.00000 -0.01681
|
|
37 13F-2 0.19876 0.00000 0.00000 0.00000 0.00471
|
|
38 13F+3 0.00000 0.29393 -0.21668 0.01622 0.00000
|
|
39 13F-3 0.00000 0.23580 0.35291 -0.15672 0.00000
|
|
40 14F 0 -0.21872 0.00000 0.00000 0.00000 -0.52617
|
|
41 14F+1 0.00000 0.07219 0.48961 -0.05182 0.00000
|
|
42 14F-1 0.00000 -0.16563 -0.68128 0.02065 0.00000
|
|
43 14F+2 -0.43414 0.00000 0.00000 0.00000 0.10235
|
|
44 14F-2 0.05329 0.00000 0.00000 0.00000 -0.10531
|
|
45 14F+3 0.00000 -0.42173 -0.03954 -0.46131 0.00000
|
|
46 14F-3 0.00000 -0.49459 -0.64788 0.58065 0.00000
|
|
47 15G 0 0.00000 0.25381 -0.10579 -0.06785 0.00000
|
|
48 15G+1 0.03906 0.00000 0.00000 0.00000 -0.03114
|
|
49 15G-1 0.22838 0.00000 0.00000 0.00000 -0.53056
|
|
50 15G+2 0.00000 -0.12850 0.09102 0.21331 0.00000
|
|
51 15G-2 0.00000 0.03063 0.09578 0.19943 0.00000
|
|
52 15G+3 0.32677 0.00000 0.00000 0.00000 -0.20277
|
|
53 15G-3 0.19885 0.00000 0.00000 0.00000 0.72682
|
|
54 15G+4 0.00000 -0.08453 0.13671 0.01647 0.00000
|
|
55 15G-4 0.00000 0.07750 0.12196 0.25244 0.00000
|
|
56 2 O 1S 0.00000 -0.00030 0.00249 0.02465 0.00000
|
|
57 2S 0.00000 -0.02591 -0.03949 -0.10529 0.00000
|
|
58 3S 0.00000 -0.37228 -0.43688 -0.73568 0.00000
|
|
59 4S 0.00000 1.34433 1.26532 0.72850 0.00000
|
|
60 5S 0.00000 2.16322 -0.08029 1.16978 0.00000
|
|
61 6PX 0.00000 0.03405 -0.05926 -0.01204 0.00000
|
|
62 6PY 0.00000 0.04622 0.06646 -0.00174 0.00000
|
|
63 6PZ 0.10242 0.00000 0.00000 0.00000 -0.04050
|
|
64 7PX 0.00000 -0.00285 -0.17290 -0.18601 0.00000
|
|
65 7PY 0.00000 0.10864 0.12296 0.14891 0.00000
|
|
66 7PZ 0.17126 0.00000 0.00000 0.00000 0.04101
|
|
67 8PX 0.00000 0.16973 0.33584 0.90527 0.00000
|
|
68 8PY 0.00000 0.22931 1.08817 -1.33826 0.00000
|
|
69 8PZ -0.67336 0.00000 0.00000 0.00000 -0.36088
|
|
70 9PX 0.00000 0.41301 0.03599 0.50365 0.00000
|
|
71 9PY 0.00000 -0.02620 0.08368 -0.48630 0.00000
|
|
72 9PZ -0.20694 0.00000 0.00000 0.00000 -0.13045
|
|
73 10D 0 0.00000 0.01815 0.02040 -0.01720 0.00000
|
|
74 10D+1 -0.00666 0.00000 0.00000 0.00000 0.00360
|
|
75 10D-1 -0.02309 0.00000 0.00000 0.00000 -0.01391
|
|
76 10D+2 0.00000 0.03565 0.05983 -0.00167 0.00000
|
|
77 10D-2 0.00000 -0.00734 -0.02761 -0.04198 0.00000
|
|
78 11D 0 0.00000 -0.06171 0.00292 0.17473 0.00000
|
|
79 11D+1 0.15452 0.00000 0.00000 0.00000 -0.25016
|
|
80 11D-1 -0.14141 0.00000 0.00000 0.00000 -0.00521
|
|
81 11D+2 0.00000 -0.06074 -0.12413 0.20828 0.00000
|
|
82 11D-2 0.00000 -0.03539 0.06497 -0.12843 0.00000
|
|
83 12D 0 0.00000 -0.17456 0.09042 -0.29067 0.00000
|
|
84 12D+1 0.05083 0.00000 0.00000 0.00000 -0.03043
|
|
85 12D-1 -0.85468 0.00000 0.00000 0.00000 -0.30739
|
|
86 12D+2 0.00000 0.44239 0.54486 0.79618 0.00000
|
|
87 12D-2 0.00000 -0.75594 0.56524 -1.33828 0.00000
|
|
88 13F 0 -0.01021 0.00000 0.00000 0.00000 -0.02518
|
|
89 13F+1 0.00000 0.00572 -0.01828 -0.03199 0.00000
|
|
90 13F-1 0.00000 -0.01630 -0.01514 0.00448 0.00000
|
|
91 13F+2 -0.02253 0.00000 0.00000 0.00000 0.03237
|
|
92 13F-2 -0.00641 0.00000 0.00000 0.00000 -0.00377
|
|
93 13F+3 0.00000 -0.00938 0.00806 -0.00945 0.00000
|
|
94 13F-3 0.00000 -0.00951 0.00523 0.00541 0.00000
|
|
95 14F 0 0.26165 0.00000 0.00000 0.00000 0.07299
|
|
96 14F+1 0.00000 -0.01710 0.09028 0.28803 0.00000
|
|
97 14F-1 0.00000 0.12378 0.07031 -0.13623 0.00000
|
|
98 14F+2 0.49425 0.00000 0.00000 0.00000 -0.04346
|
|
99 14F-2 -0.06530 0.00000 0.00000 0.00000 -0.23523
|
|
100 14F+3 0.00000 0.41848 0.24973 0.73861 0.00000
|
|
101 14F-3 0.00000 0.16589 0.34491 -0.40612 0.00000
|
|
102 15G 0 0.00000 0.02796 0.10864 0.02675 0.00000
|
|
103 15G+1 -0.01406 0.00000 0.00000 0.00000 -0.01085
|
|
104 15G-1 -0.00844 0.00000 0.00000 0.00000 0.01123
|
|
105 15G+2 0.00000 0.07008 0.06503 -0.10276 0.00000
|
|
106 15G-2 0.00000 0.01507 -0.01542 0.00212 0.00000
|
|
107 15G+3 0.02377 0.00000 0.00000 0.00000 -0.00407
|
|
108 15G-3 -0.01767 0.00000 0.00000 0.00000 -0.00533
|
|
109 15G+4 0.00000 0.10036 0.13912 -0.05393 0.00000
|
|
110 15G-4 0.00000 -0.00248 -0.00657 -0.03132 0.00000
|
|
111 3 H 1S 0.00000 -0.03907 0.13894 0.08741 0.00000
|
|
112 2S 0.00000 -0.05848 -0.33191 -0.19884 0.00000
|
|
113 3S 0.00000 -0.43202 -0.54805 1.08850 0.00000
|
|
114 4S 0.00000 -0.11180 -0.02882 -0.06921 0.00000
|
|
115 5PX 0.00000 -0.03238 -0.00449 -0.19630 0.00000
|
|
116 5PY 0.00000 -0.16576 0.12209 -0.20358 0.00000
|
|
117 5PZ 0.26254 0.00000 0.00000 0.00000 0.20489
|
|
118 6PX 0.00000 -0.15419 0.07194 0.31631 0.00000
|
|
119 6PY 0.00000 0.00078 0.33433 -0.12111 0.00000
|
|
120 6PZ 0.28197 0.00000 0.00000 0.00000 -0.54498
|
|
121 7PX 0.00000 -0.24293 -0.03369 0.29033 0.00000
|
|
122 7PY 0.00000 -0.39192 0.55146 -0.57082 0.00000
|
|
123 7PZ 0.62477 0.00000 0.00000 0.00000 -0.17041
|
|
124 8D 0 0.00000 -0.07051 0.06422 0.01121 0.00000
|
|
125 8D+1 -0.00786 0.00000 0.00000 0.00000 0.02409
|
|
126 8D-1 0.02810 0.00000 0.00000 0.00000 -0.04190
|
|
127 8D+2 0.00000 -0.04518 -0.11472 0.01823 0.00000
|
|
128 8D-2 0.00000 0.06548 -0.02484 -0.00901 0.00000
|
|
129 9D 0 0.00000 0.03241 0.06690 -0.17795 0.00000
|
|
130 9D+1 0.65708 0.00000 0.00000 0.00000 -0.38926
|
|
131 9D-1 -0.23098 0.00000 0.00000 0.00000 -0.09549
|
|
132 9D+2 0.00000 -0.31818 0.35702 -0.07984 0.00000
|
|
133 9D-2 0.00000 -0.29714 0.40141 -0.38402 0.00000
|
|
134 10F 0 -0.02007 0.00000 0.00000 0.00000 -0.06644
|
|
135 10F+1 0.00000 0.09035 0.16029 -0.05054 0.00000
|
|
136 10F-1 0.00000 0.03024 0.14768 0.17499 0.00000
|
|
137 10F+2 0.23910 0.00000 0.00000 0.00000 -0.45192
|
|
138 10F-2 -0.10763 0.00000 0.00000 0.00000 -0.42156
|
|
139 10F+3 0.00000 -0.13129 0.02630 -0.13263 0.00000
|
|
140 10F-3 0.00000 -0.02023 0.12637 -0.14996 0.00000
|
|
141 4 H 1S 0.00000 0.06990 -0.01790 0.04823 0.00000
|
|
142 2S 0.00000 -0.43497 -0.11976 -1.24166 0.00000
|
|
143 3S 0.00000 -1.67915 0.47981 -2.17516 0.00000
|
|
144 4S 0.00000 0.02667 0.06634 -0.01595 0.00000
|
|
145 5PX 0.00000 0.01948 -0.14265 -0.32537 0.00000
|
|
146 5PY 0.00000 0.05511 0.19188 0.16585 0.00000
|
|
147 5PZ -0.07578 0.00000 0.00000 0.00000 0.29325
|
|
148 6PX 0.00000 0.19723 -0.02638 1.00745 0.00000
|
|
149 6PY 0.00000 -0.24181 -0.64192 -0.31215 0.00000
|
|
150 6PZ -0.09435 0.00000 0.00000 0.00000 -0.23155
|
|
151 7PX 0.00000 0.68619 -0.51090 0.60782 0.00000
|
|
152 7PY 0.00000 -0.18369 -0.08187 -0.05124 0.00000
|
|
153 7PZ -0.11750 0.00000 0.00000 0.00000 0.20318
|
|
154 8D 0 0.00000 0.10488 -0.09924 0.08429 0.00000
|
|
155 8D+1 0.00544 0.00000 0.00000 0.00000 -0.04627
|
|
156 8D-1 0.01305 0.00000 0.00000 0.00000 0.08543
|
|
157 8D+2 0.00000 0.05082 -0.11373 -0.00365 0.00000
|
|
158 8D-2 0.00000 -0.05402 -0.08450 0.00603 0.00000
|
|
159 9D 0 0.00000 0.02346 -0.15221 -0.28086 0.00000
|
|
160 9D+1 0.18846 0.00000 0.00000 0.00000 -0.08605
|
|
161 9D-1 -0.05046 0.00000 0.00000 0.00000 0.17113
|
|
162 9D+2 0.00000 -0.01945 0.39670 -0.18314 0.00000
|
|
163 9D-2 0.00000 0.17460 0.34642 0.04385 0.00000
|
|
164 10F 0 0.07107 0.00000 0.00000 0.00000 -0.18980
|
|
165 10F+1 0.00000 -0.00866 0.31120 0.78417 0.00000
|
|
166 10F-1 0.00000 -0.00747 -0.22831 -0.12822 0.00000
|
|
167 10F+2 -0.11584 0.00000 0.00000 0.00000 -0.03083
|
|
168 10F-2 0.12178 0.00000 0.00000 0.00000 -0.41545
|
|
169 10F+3 0.00000 -0.05485 -0.16939 0.16030 0.00000
|
|
170 10F-3 0.00000 0.08841 -0.10993 -0.09683 0.00000
|
|
171 5 H 1S 0.00858 0.11923 0.03462 -0.06872 -0.00254
|
|
172 2S -0.12962 -0.15834 -0.15740 -0.04816 0.09291
|
|
173 3S -1.17524 0.09478 -1.02552 -1.16661 0.00183
|
|
174 4S 0.07507 0.08620 -0.07841 -0.02161 -0.01476
|
|
175 5PX -0.19008 0.12002 -0.08060 0.01294 0.15404
|
|
176 5PY 0.07672 0.12642 0.04589 -0.06970 0.04551
|
|
177 5PZ -0.07096 -0.07413 -0.03495 -0.15519 -0.10009
|
|
178 6PX 0.00880 0.20012 -0.05613 -0.00709 -0.42954
|
|
179 6PY 0.31499 0.06147 0.23819 0.14091 -0.10566
|
|
180 6PZ 0.21056 -0.26613 0.28033 0.33783 0.28938
|
|
181 7PX -0.12397 0.48464 -0.11634 0.18652 -0.07565
|
|
182 7PY 0.55712 0.30375 0.39601 0.23233 0.05380
|
|
183 7PZ 0.37078 -0.42823 0.40805 0.30915 0.11808
|
|
184 8D 0 -0.00713 -0.05659 -0.02096 0.07298 0.02376
|
|
185 8D+1 -0.05020 -0.04881 -0.06827 -0.01247 0.00382
|
|
186 8D-1 0.07384 0.01155 -0.01129 0.05095 0.01387
|
|
187 8D+2 0.04785 0.02871 -0.04234 0.01381 0.03154
|
|
188 8D-2 0.03231 0.03494 -0.03627 -0.00670 -0.02049
|
|
189 9D 0 0.00256 0.60165 -0.18378 -0.06104 -0.32839
|
|
190 9D+1 0.21458 -0.18924 0.06236 -0.03267 0.15931
|
|
191 9D-1 -0.42325 -0.01310 -0.24448 -0.06253 0.01756
|
|
192 9D+2 0.39229 -0.02321 0.25823 0.06021 0.15453
|
|
193 9D-2 -0.06299 -0.25970 -0.01419 -0.04164 0.00270
|
|
194 10F 0 -0.01402 -0.13435 0.03776 -0.08681 0.32491
|
|
195 10F+1 -0.06630 0.08254 0.14137 -0.03125 -0.07188
|
|
196 10F-1 0.01231 -0.04588 0.09730 -0.15401 -0.21024
|
|
197 10F+2 -0.11213 -0.03009 -0.02858 -0.03512 -0.03206
|
|
198 10F-2 -0.00220 0.02831 0.01619 -0.02121 0.14740
|
|
199 10F+3 -0.09028 0.02465 -0.11288 0.00307 -0.30528
|
|
200 10F-3 -0.16846 0.02282 0.06384 -0.09176 0.07009
|
|
201 6 H 1S -0.00858 0.11923 0.03462 -0.06872 0.00254
|
|
202 2S 0.12962 -0.15834 -0.15740 -0.04816 -0.09291
|
|
203 3S 1.17524 0.09478 -1.02552 -1.16661 -0.00183
|
|
204 4S -0.07507 0.08620 -0.07841 -0.02161 0.01476
|
|
205 5PX 0.19008 0.12002 -0.08060 0.01294 -0.15404
|
|
206 5PY -0.07672 0.12642 0.04589 -0.06970 -0.04551
|
|
207 5PZ -0.07096 0.07413 0.03495 0.15519 -0.10009
|
|
208 6PX -0.00880 0.20012 -0.05613 -0.00709 0.42954
|
|
209 6PY -0.31499 0.06147 0.23819 0.14091 0.10566
|
|
210 6PZ 0.21056 0.26613 -0.28033 -0.33783 0.28938
|
|
211 7PX 0.12397 0.48464 -0.11634 0.18652 0.07565
|
|
212 7PY -0.55712 0.30375 0.39601 0.23233 -0.05380
|
|
213 7PZ 0.37078 0.42823 -0.40805 -0.30915 0.11808
|
|
214 8D 0 0.00713 -0.05659 -0.02096 0.07298 -0.02376
|
|
215 8D+1 -0.05020 0.04881 0.06827 0.01247 0.00382
|
|
216 8D-1 0.07384 -0.01155 0.01129 -0.05095 0.01387
|
|
217 8D+2 -0.04785 0.02871 -0.04234 0.01381 -0.03154
|
|
218 8D-2 -0.03231 0.03494 -0.03627 -0.00670 0.02049
|
|
219 9D 0 -0.00256 0.60165 -0.18378 -0.06104 0.32839
|
|
220 9D+1 0.21458 0.18924 -0.06236 0.03267 0.15931
|
|
221 9D-1 -0.42325 0.01310 0.24448 0.06253 0.01756
|
|
222 9D+2 -0.39229 -0.02321 0.25823 0.06021 -0.15453
|
|
223 9D-2 0.06299 -0.25970 -0.01419 -0.04164 -0.00270
|
|
224 10F 0 -0.01402 0.13435 -0.03776 0.08681 0.32491
|
|
225 10F+1 0.06630 0.08254 0.14137 -0.03125 0.07188
|
|
226 10F-1 -0.01231 -0.04588 0.09730 -0.15401 0.21024
|
|
227 10F+2 -0.11213 0.03009 0.02858 0.03512 -0.03206
|
|
228 10F-2 -0.00220 -0.02831 -0.01619 0.02121 0.14740
|
|
229 10F+3 0.09028 0.02465 -0.11288 0.00307 0.30528
|
|
230 10F-3 0.16846 0.02282 0.06384 -0.09176 -0.07009
|
|
151 152 153 154 155
|
|
V V V V V
|
|
Eigenvalues -- 7.44453 7.54378 7.57717 7.63030 7.67349
|
|
1 1 C 1S 0.00000 -0.00284 0.01698 0.00000 0.01027
|
|
2 2S 0.00000 0.02364 -0.08634 0.00000 -0.08426
|
|
3 3S 0.00000 0.39807 -1.36024 0.00000 -1.11965
|
|
4 4S 0.00000 -1.28775 3.15143 0.00000 1.68359
|
|
5 5S 0.00000 -0.23483 0.47869 0.00000 -0.06134
|
|
6 6PX 0.00000 -0.17866 0.23776 0.00000 -0.02633
|
|
7 6PY 0.00000 -0.03880 0.14076 0.00000 0.12350
|
|
8 6PZ 0.07822 0.00000 0.00000 -0.09054 0.00000
|
|
9 7PX 0.00000 0.17602 -0.35833 0.00000 0.17964
|
|
10 7PY 0.00000 0.01180 -0.32139 0.00000 -0.39876
|
|
11 7PZ -0.16824 0.00000 0.00000 -0.05163 0.00000
|
|
12 8PX 0.00000 1.14458 -1.29431 0.00000 -0.95456
|
|
13 8PY 0.00000 1.09839 -0.01063 0.00000 0.54903
|
|
14 8PZ -0.62498 0.00000 0.00000 1.39372 0.00000
|
|
15 9PX 0.00000 0.27668 0.30714 0.00000 -0.09368
|
|
16 9PY 0.00000 -0.02135 0.13889 0.00000 0.05071
|
|
17 9PZ -0.09527 0.00000 0.00000 -0.01377 0.00000
|
|
18 10D 0 0.00000 -0.24610 0.15892 0.00000 0.19567
|
|
19 10D+1 0.17295 0.00000 0.00000 -0.28200 0.00000
|
|
20 10D-1 -0.14013 0.00000 0.00000 -0.46638 0.00000
|
|
21 10D+2 0.00000 -0.05607 0.14557 0.00000 -0.22616
|
|
22 10D-2 0.00000 -0.16892 0.06796 0.00000 0.11432
|
|
23 11D 0 0.00000 0.77808 -0.78447 0.00000 -0.49552
|
|
24 11D+1 -0.37217 0.00000 0.00000 0.69937 0.00000
|
|
25 11D-1 0.08582 0.00000 0.00000 0.82380 0.00000
|
|
26 11D+2 0.00000 0.30737 -0.47820 0.00000 0.12783
|
|
27 11D-2 0.00000 0.11983 0.03541 0.00000 -0.60050
|
|
28 12D 0 0.00000 0.32163 0.12787 0.00000 -0.13466
|
|
29 12D+1 0.06870 0.00000 0.00000 0.51991 0.00000
|
|
30 12D-1 0.17577 0.00000 0.00000 0.38816 0.00000
|
|
31 12D+2 0.00000 0.17577 0.03381 0.00000 0.63269
|
|
32 12D-2 0.00000 -0.29496 -0.35722 0.00000 -0.40760
|
|
33 13F 0 -0.00282 0.00000 0.00000 0.13465 0.00000
|
|
34 13F+1 0.00000 0.05873 -0.01395 0.00000 0.00324
|
|
35 13F-1 0.00000 0.10890 -0.06313 0.00000 -0.09336
|
|
36 13F+2 -0.00085 0.00000 0.00000 0.13252 0.00000
|
|
37 13F-2 -0.11565 0.00000 0.00000 0.23245 0.00000
|
|
38 13F+3 0.00000 0.18328 -0.02782 0.00000 -0.04326
|
|
39 13F-3 0.00000 -0.15834 0.12624 0.00000 -0.04219
|
|
40 14F 0 -0.01355 0.00000 0.00000 0.05244 0.00000
|
|
41 14F+1 0.00000 0.09122 0.33398 0.00000 0.66231
|
|
42 14F-1 0.00000 0.16429 0.20682 0.00000 -0.53764
|
|
43 14F+2 0.05432 0.00000 0.00000 -0.05641 0.00000
|
|
44 14F-2 0.02006 0.00000 0.00000 0.83252 0.00000
|
|
45 14F+3 0.00000 -0.10447 0.28828 0.00000 -0.33939
|
|
46 14F-3 0.00000 -0.31262 0.24694 0.00000 0.20850
|
|
47 15G 0 0.00000 -0.10905 0.18024 0.00000 -0.11499
|
|
48 15G+1 0.07903 0.00000 0.00000 -0.35990 0.00000
|
|
49 15G-1 -0.29803 0.00000 0.00000 0.17781 0.00000
|
|
50 15G+2 0.00000 -0.21751 -0.03999 0.00000 0.27170
|
|
51 15G-2 0.00000 0.08923 0.05938 0.00000 -0.02064
|
|
52 15G+3 -0.16974 0.00000 0.00000 -0.43910 0.00000
|
|
53 15G-3 0.06145 0.00000 0.00000 0.10889 0.00000
|
|
54 15G+4 0.00000 0.14555 -0.01108 0.00000 -0.09446
|
|
55 15G-4 0.00000 0.24265 -0.16406 0.00000 -0.44357
|
|
56 2 O 1S 0.00000 -0.00636 0.01693 0.00000 -0.02410
|
|
57 2S 0.00000 0.02487 -0.07762 0.00000 0.09090
|
|
58 3S 0.00000 0.00075 -0.35150 0.00000 0.55432
|
|
59 4S 0.00000 0.76811 -0.60795 0.00000 0.11545
|
|
60 5S 0.00000 1.92783 -0.35070 0.00000 1.00819
|
|
61 6PX 0.00000 0.06540 -0.08294 0.00000 0.11478
|
|
62 6PY 0.00000 0.04991 0.09729 0.00000 0.07967
|
|
63 6PZ 0.12299 0.00000 0.00000 -0.01120 0.00000
|
|
64 7PX 0.00000 0.22546 -0.50882 0.00000 0.19331
|
|
65 7PY 0.00000 -0.23954 0.27237 0.00000 -0.03918
|
|
66 7PZ -0.09623 0.00000 0.00000 -0.02271 0.00000
|
|
67 8PX 0.00000 0.23308 1.05271 0.00000 0.13321
|
|
68 8PY 0.00000 1.71894 -0.65169 0.00000 0.13395
|
|
69 8PZ 1.22580 0.00000 0.00000 0.10877 0.00000
|
|
70 9PX 0.00000 0.07090 -0.20071 0.00000 0.25171
|
|
71 9PY 0.00000 0.59470 0.11656 0.00000 -0.04817
|
|
72 9PZ 0.31991 0.00000 0.00000 0.06801 0.00000
|
|
73 10D 0 0.00000 0.01026 -0.01257 0.00000 0.02225
|
|
74 10D+1 -0.03569 0.00000 0.00000 -0.00493 0.00000
|
|
75 10D-1 0.01237 0.00000 0.00000 0.01165 0.00000
|
|
76 10D+2 0.00000 -0.03363 0.03686 0.00000 -0.01397
|
|
77 10D-2 0.00000 -0.00413 -0.01165 0.00000 0.00449
|
|
78 11D 0 0.00000 -0.10106 0.18812 0.00000 -0.07316
|
|
79 11D+1 0.68944 0.00000 0.00000 0.00770 0.00000
|
|
80 11D-1 -0.23691 0.00000 0.00000 -0.03129 0.00000
|
|
81 11D+2 0.00000 0.38605 0.25653 0.00000 0.26759
|
|
82 11D-2 0.00000 0.41705 0.52226 0.00000 0.19676
|
|
83 12D 0 0.00000 -0.11701 -0.11366 0.00000 0.08784
|
|
84 12D+1 0.44544 0.00000 0.00000 0.06898 0.00000
|
|
85 12D-1 0.00503 0.00000 0.00000 0.05263 0.00000
|
|
86 12D+2 0.00000 -0.12373 0.67060 0.00000 0.15639
|
|
87 12D-2 0.00000 0.14290 0.15307 0.00000 -0.05860
|
|
88 13F 0 0.03733 0.00000 0.00000 0.00192 0.00000
|
|
89 13F+1 0.00000 -0.00024 0.01391 0.00000 0.00823
|
|
90 13F-1 0.00000 0.02670 -0.01588 0.00000 -0.00064
|
|
91 13F+2 -0.02164 0.00000 0.00000 -0.00293 0.00000
|
|
92 13F-2 0.02833 0.00000 0.00000 0.02555 0.00000
|
|
93 13F+3 0.00000 -0.02512 -0.02936 0.00000 0.02307
|
|
94 13F-3 0.00000 -0.01746 -0.03706 0.00000 -0.00647
|
|
95 14F 0 -0.40591 0.00000 0.00000 -0.06640 0.00000
|
|
96 14F+1 0.00000 0.04215 -0.16005 0.00000 -0.02875
|
|
97 14F-1 0.00000 -0.20431 0.07099 0.00000 -0.01924
|
|
98 14F+2 0.19933 0.00000 0.00000 -0.06265 0.00000
|
|
99 14F-2 -0.34851 0.00000 0.00000 -0.04935 0.00000
|
|
100 14F+3 0.00000 0.50556 -0.00932 0.00000 0.19134
|
|
101 14F-3 0.00000 0.11020 0.30505 0.00000 0.04603
|
|
102 15G 0 0.00000 -0.02345 -0.00534 0.00000 -0.01185
|
|
103 15G+1 -0.04203 0.00000 0.00000 -0.01960 0.00000
|
|
104 15G-1 0.04163 0.00000 0.00000 0.01553 0.00000
|
|
105 15G+2 0.00000 -0.01135 -0.00130 0.00000 -0.00645
|
|
106 15G-2 0.00000 -0.02565 0.01222 0.00000 -0.00854
|
|
107 15G+3 0.00461 0.00000 0.00000 -0.02871 0.00000
|
|
108 15G-3 -0.01666 0.00000 0.00000 0.05419 0.00000
|
|
109 15G+4 0.00000 0.06973 0.02652 0.00000 0.02752
|
|
110 15G-4 0.00000 0.01371 0.00080 0.00000 0.02500
|
|
111 3 H 1S 0.00000 0.06187 -0.06125 0.00000 -0.03768
|
|
112 2S 0.00000 0.15638 -0.25073 0.00000 -0.93483
|
|
113 3S 0.00000 0.96625 -1.91823 0.00000 -1.30218
|
|
114 4S 0.00000 0.04358 0.23733 0.00000 0.15695
|
|
115 5PX 0.00000 -0.39719 0.32643 0.00000 0.37914
|
|
116 5PY 0.00000 -0.20069 0.01438 0.00000 -0.16740
|
|
117 5PZ 0.14611 0.00000 0.00000 0.12389 0.00000
|
|
118 6PX 0.00000 0.66563 -0.67485 0.00000 -0.76499
|
|
119 6PY 0.00000 0.26862 -0.07022 0.00000 0.10869
|
|
120 6PZ -0.28005 0.00000 0.00000 0.11009 0.00000
|
|
121 7PX 0.00000 0.17198 -0.68758 0.00000 -0.03255
|
|
122 7PY 0.00000 -0.24504 0.02904 0.00000 -0.20941
|
|
123 7PZ 0.04222 0.00000 0.00000 0.26190 0.00000
|
|
124 8D 0 0.00000 0.02913 0.05566 0.00000 0.19490
|
|
125 8D+1 -0.00961 0.00000 0.00000 -0.04714 0.00000
|
|
126 8D-1 -0.11072 0.00000 0.00000 0.02220 0.00000
|
|
127 8D+2 0.00000 0.01650 0.07036 0.00000 -0.09215
|
|
128 8D-2 0.00000 -0.04963 0.04338 0.00000 0.02338
|
|
129 9D 0 0.00000 0.02318 0.15759 0.00000 -0.19524
|
|
130 9D+1 -0.16186 0.00000 0.00000 0.33530 0.00000
|
|
131 9D-1 0.02989 0.00000 0.00000 0.17264 0.00000
|
|
132 9D+2 0.00000 0.12158 -0.10197 0.00000 -0.01391
|
|
133 9D-2 0.00000 0.05954 -0.13581 0.00000 -0.31052
|
|
134 10F 0 0.02602 0.00000 0.00000 -0.20787 0.00000
|
|
135 10F+1 0.00000 0.26434 0.07997 0.00000 -0.18039
|
|
136 10F-1 0.00000 -0.09984 -0.13575 0.00000 0.13707
|
|
137 10F+2 -0.10853 0.00000 0.00000 0.29555 0.00000
|
|
138 10F-2 -0.08605 0.00000 0.00000 0.46482 0.00000
|
|
139 10F+3 0.00000 -0.00879 0.25226 0.00000 -0.07041
|
|
140 10F-3 0.00000 0.00305 -0.27488 0.00000 -0.17769
|
|
141 4 H 1S 0.00000 -0.04783 -0.03829 0.00000 0.08687
|
|
142 2S 0.00000 0.21315 -0.39504 0.00000 -0.06921
|
|
143 3S 0.00000 -1.12227 0.10201 0.00000 -0.92734
|
|
144 4S 0.00000 -0.13479 0.08258 0.00000 -0.15793
|
|
145 5PX 0.00000 -0.03535 -0.55237 0.00000 0.27247
|
|
146 5PY 0.00000 -0.57257 -0.38120 0.00000 -0.22601
|
|
147 5PZ -0.85919 0.00000 0.00000 -0.08092 0.00000
|
|
148 6PX 0.00000 0.00272 0.47893 0.00000 -0.17309
|
|
149 6PY 0.00000 0.00286 0.11040 0.00000 0.02151
|
|
150 6PZ 0.13303 0.00000 0.00000 0.05714 0.00000
|
|
151 7PX 0.00000 0.36864 -0.56188 0.00000 0.59662
|
|
152 7PY 0.00000 -1.08896 -0.50770 0.00000 -0.42977
|
|
153 7PZ -0.92744 0.00000 0.00000 -0.08695 0.00000
|
|
154 8D 0 0.00000 0.11469 0.06446 0.00000 0.02649
|
|
155 8D+1 -0.07335 0.00000 0.00000 0.04582 0.00000
|
|
156 8D-1 -0.00365 0.00000 0.00000 0.03130 0.00000
|
|
157 8D+2 0.00000 -0.01936 0.00155 0.00000 0.01569
|
|
158 8D-2 0.00000 -0.10534 0.01608 0.00000 -0.08090
|
|
159 9D 0 0.00000 0.08392 -0.15742 0.00000 0.12153
|
|
160 9D+1 1.03659 0.00000 0.00000 0.02550 0.00000
|
|
161 9D-1 -0.26341 0.00000 0.00000 0.01890 0.00000
|
|
162 9D+2 0.00000 0.31041 0.64203 0.00000 -0.09504
|
|
163 9D-2 0.00000 0.96273 0.18158 0.00000 0.47088
|
|
164 10F 0 0.59925 0.00000 0.00000 0.02951 0.00000
|
|
165 10F+1 0.00000 -0.02017 0.28760 0.00000 -0.15044
|
|
166 10F-1 0.00000 0.24044 0.01694 0.00000 0.10405
|
|
167 10F+2 -0.68845 0.00000 0.00000 -0.06377 0.00000
|
|
168 10F-2 0.31041 0.00000 0.00000 -0.05079 0.00000
|
|
169 10F+3 0.00000 -0.39135 -0.79014 0.00000 -0.03296
|
|
170 10F-3 0.00000 -0.71301 0.18187 0.00000 -0.48528
|
|
171 5 H 1S 0.02526 -0.05121 0.03864 -0.09501 0.03509
|
|
172 2S 0.00352 -0.20751 -0.20996 -0.56611 -0.09969
|
|
173 3S 0.48986 -0.58259 -0.00476 -1.31549 0.17858
|
|
174 4S 0.05766 0.05915 -0.16145 0.22999 0.01060
|
|
175 5PX 0.07847 -0.04774 -0.07182 -0.30519 0.11227
|
|
176 5PY 0.09982 0.11459 -0.12537 0.06373 0.03338
|
|
177 5PZ 0.01722 -0.26699 0.13421 -0.46549 -0.03218
|
|
178 6PX -0.16179 0.22221 0.07813 0.43152 -0.31076
|
|
179 6PY -0.17443 -0.01561 0.07178 -0.14467 0.06887
|
|
180 6PZ -0.08501 0.37235 -0.17468 0.90595 0.00522
|
|
181 7PX -0.09423 0.07536 -0.00731 -0.04194 -0.10004
|
|
182 7PY -0.16800 0.21511 -0.06986 -0.00485 0.12499
|
|
183 7PZ -0.19364 -0.05079 -0.08937 0.14488 -0.08778
|
|
184 8D 0 -0.00863 -0.05192 -0.01380 -0.04122 0.00200
|
|
185 8D+1 0.01580 -0.01605 -0.00164 -0.07150 -0.04358
|
|
186 8D-1 -0.01388 -0.01087 -0.01565 -0.10230 0.11168
|
|
187 8D+2 -0.03981 -0.04580 0.00481 -0.02965 0.00766
|
|
188 8D-2 -0.00673 -0.02577 0.05783 -0.07704 -0.06164
|
|
189 9D 0 -0.00610 0.14966 0.02341 -0.22506 0.04064
|
|
190 9D+1 0.03983 -0.06572 0.05251 0.09885 0.05369
|
|
191 9D-1 0.13587 -0.11658 0.14949 0.20772 0.03549
|
|
192 9D+2 0.07177 -0.05108 -0.02315 -0.12609 0.36800
|
|
193 9D-2 0.01370 0.03555 0.07640 0.00553 0.07252
|
|
194 10F 0 0.05433 -0.24286 0.14190 0.23092 -0.08758
|
|
195 10F+1 0.04090 -0.10856 0.03317 -0.29771 0.28967
|
|
196 10F-1 -0.08952 0.20445 -0.05335 -0.12319 -0.38700
|
|
197 10F+2 -0.07261 0.08195 0.01495 -0.01374 -0.29254
|
|
198 10F-2 0.05806 -0.08399 -0.12537 0.01390 -0.00639
|
|
199 10F+3 -0.21056 0.08093 -0.05950 -0.00444 -0.16056
|
|
200 10F-3 -0.03801 -0.07436 -0.04188 0.26999 -0.22967
|
|
201 6 H 1S -0.02526 -0.05121 0.03864 0.09501 0.03509
|
|
202 2S -0.00352 -0.20751 -0.20996 0.56611 -0.09969
|
|
203 3S -0.48986 -0.58259 -0.00476 1.31549 0.17858
|
|
204 4S -0.05766 0.05915 -0.16145 -0.22999 0.01060
|
|
205 5PX -0.07847 -0.04774 -0.07182 0.30519 0.11227
|
|
206 5PY -0.09982 0.11459 -0.12537 -0.06373 0.03338
|
|
207 5PZ 0.01722 0.26699 -0.13421 -0.46549 0.03218
|
|
208 6PX 0.16179 0.22221 0.07813 -0.43152 -0.31076
|
|
209 6PY 0.17443 -0.01561 0.07178 0.14467 0.06887
|
|
210 6PZ -0.08501 -0.37235 0.17468 0.90595 -0.00522
|
|
211 7PX 0.09423 0.07536 -0.00731 0.04194 -0.10004
|
|
212 7PY 0.16800 0.21511 -0.06986 0.00485 0.12499
|
|
213 7PZ -0.19364 0.05079 0.08937 0.14488 0.08778
|
|
214 8D 0 0.00863 -0.05192 -0.01380 0.04122 0.00200
|
|
215 8D+1 0.01580 0.01605 0.00164 -0.07150 0.04358
|
|
216 8D-1 -0.01388 0.01087 0.01565 -0.10230 -0.11168
|
|
217 8D+2 0.03981 -0.04580 0.00481 0.02965 0.00766
|
|
218 8D-2 0.00673 -0.02577 0.05783 0.07704 -0.06164
|
|
219 9D 0 0.00610 0.14966 0.02341 0.22506 0.04064
|
|
220 9D+1 0.03983 0.06572 -0.05251 0.09885 -0.05369
|
|
221 9D-1 0.13587 0.11658 -0.14949 0.20772 -0.03549
|
|
222 9D+2 -0.07177 -0.05108 -0.02315 0.12609 0.36800
|
|
223 9D-2 -0.01370 0.03555 0.07640 -0.00553 0.07252
|
|
224 10F 0 0.05433 0.24286 -0.14190 0.23092 0.08758
|
|
225 10F+1 -0.04090 -0.10856 0.03317 0.29771 0.28967
|
|
226 10F-1 0.08952 0.20445 -0.05335 0.12319 -0.38700
|
|
227 10F+2 -0.07261 -0.08195 -0.01495 -0.01374 0.29254
|
|
228 10F-2 0.05806 0.08399 0.12537 0.01390 0.00639
|
|
229 10F+3 0.21056 0.08093 -0.05950 0.00444 -0.16056
|
|
230 10F-3 0.03801 -0.07436 -0.04188 -0.26999 -0.22967
|
|
156 157 158 159 160
|
|
V V V V V
|
|
Eigenvalues -- 7.71435 7.74831 7.81436 7.87869 7.95343
|
|
1 1 C 1S 0.02183 0.00000 0.00162 0.00000 0.00709
|
|
2 2S -0.13515 0.00000 -0.00308 0.00000 0.02334
|
|
3 3S -1.86854 0.00000 -0.20212 0.00000 0.66602
|
|
4 4S 3.41259 0.00000 1.02641 0.00000 -1.25094
|
|
5 5S 0.35282 0.00000 0.47650 0.00000 -0.31760
|
|
6 6PX -0.00090 0.00000 0.21759 0.00000 -0.05879
|
|
7 6PY 0.15037 0.00000 0.02046 0.00000 -0.02526
|
|
8 6PZ 0.00000 -0.04802 0.00000 0.00763 0.00000
|
|
9 7PX -0.08085 0.00000 -0.38642 0.00000 -0.06631
|
|
10 7PY -0.46514 0.00000 0.02290 0.00000 -0.13333
|
|
11 7PZ 0.00000 0.04182 0.00000 -0.19171 0.00000
|
|
12 8PX 0.41454 0.00000 0.01635 0.00000 0.63385
|
|
13 8PY -0.70285 0.00000 -0.37725 0.00000 0.44497
|
|
14 8PZ 0.00000 -0.16507 0.00000 0.07042 0.00000
|
|
15 9PX -0.11643 0.00000 -0.36195 0.00000 0.25159
|
|
16 9PY -0.00804 0.00000 -0.03974 0.00000 -0.37074
|
|
17 9PZ 0.00000 0.21884 0.00000 -0.08228 0.00000
|
|
18 10D 0 -0.17282 0.00000 0.15568 0.00000 -0.29999
|
|
19 10D+1 0.00000 -0.29961 0.00000 -0.22604 0.00000
|
|
20 10D-1 0.00000 0.21765 0.00000 0.06281 0.00000
|
|
21 10D+2 0.15928 0.00000 0.05830 0.00000 0.03158
|
|
22 10D-2 -0.29454 0.00000 -0.26251 0.00000 0.20588
|
|
23 11D 0 -0.13130 0.00000 -0.14819 0.00000 0.58023
|
|
24 11D+1 0.00000 0.09893 0.00000 0.19687 0.00000
|
|
25 11D-1 0.00000 -0.05561 0.00000 -0.00053 0.00000
|
|
26 11D+2 -1.02730 0.00000 -0.32875 0.00000 1.01778
|
|
27 11D-2 0.69213 0.00000 0.58346 0.00000 0.08822
|
|
28 12D 0 0.30616 0.00000 0.06762 0.00000 0.27919
|
|
29 12D+1 0.00000 -0.00531 0.00000 0.20175 0.00000
|
|
30 12D-1 0.00000 0.40369 0.00000 0.22621 0.00000
|
|
31 12D+2 -0.12067 0.00000 -0.22576 0.00000 0.13073
|
|
32 12D-2 0.67951 0.00000 -0.34269 0.00000 -0.00156
|
|
33 13F 0 0.00000 -0.09795 0.00000 0.19754 0.00000
|
|
34 13F+1 0.00299 0.00000 0.00776 0.00000 0.34527
|
|
35 13F-1 0.04986 0.00000 0.29837 0.00000 -0.27220
|
|
36 13F+2 0.00000 -0.06909 0.00000 -0.45519 0.00000
|
|
37 13F-2 0.00000 -0.22840 0.00000 -0.06307 0.00000
|
|
38 13F+3 0.00955 0.00000 0.11580 0.00000 -0.25514
|
|
39 13F-3 -0.07819 0.00000 -0.08916 0.00000 -0.37585
|
|
40 14F 0 0.00000 0.15788 0.00000 0.09549 0.00000
|
|
41 14F+1 0.69692 0.00000 -0.21353 0.00000 -0.19043
|
|
42 14F-1 0.47223 0.00000 0.23968 0.00000 -0.14662
|
|
43 14F+2 0.00000 0.16557 0.00000 0.22947 0.00000
|
|
44 14F-2 0.00000 0.22202 0.00000 0.19511 0.00000
|
|
45 14F+3 0.27342 0.00000 0.01718 0.00000 0.09629
|
|
46 14F-3 -0.38943 0.00000 0.00420 0.00000 -0.18892
|
|
47 15G 0 -0.03170 0.00000 -0.42733 0.00000 -0.14865
|
|
48 15G+1 0.00000 -0.35565 0.00000 0.02056 0.00000
|
|
49 15G-1 0.00000 0.38700 0.00000 -0.00293 0.00000
|
|
50 15G+2 -0.21840 0.00000 0.08648 0.00000 0.15617
|
|
51 15G-2 0.03124 0.00000 -0.19116 0.00000 -0.15430
|
|
52 15G+3 0.00000 0.24540 0.00000 0.00717 0.00000
|
|
53 15G-3 0.00000 0.43815 0.00000 -0.14121 0.00000
|
|
54 15G+4 0.11491 0.00000 0.35388 0.00000 0.08316
|
|
55 15G-4 0.11172 0.00000 -0.45012 0.00000 -0.01019
|
|
56 2 O 1S -0.02255 0.00000 0.01519 0.00000 0.01428
|
|
57 2S 0.09346 0.00000 -0.05573 0.00000 -0.07328
|
|
58 3S 0.80334 0.00000 -0.22463 0.00000 -0.61844
|
|
59 4S -1.11026 0.00000 -0.51806 0.00000 0.57225
|
|
60 5S -2.08487 0.00000 -0.31220 0.00000 0.97812
|
|
61 6PX -0.04502 0.00000 -0.04085 0.00000 0.00404
|
|
62 6PY 0.06280 0.00000 -0.04323 0.00000 -0.03000
|
|
63 6PZ 0.00000 -0.06020 0.00000 0.01852 0.00000
|
|
64 7PX 0.01173 0.00000 -0.31851 0.00000 -0.05362
|
|
65 7PY 0.19962 0.00000 0.16676 0.00000 -0.18592
|
|
66 7PZ 0.00000 0.04377 0.00000 -0.03275 0.00000
|
|
67 8PX -0.23981 0.00000 0.26574 0.00000 0.06422
|
|
68 8PY -1.46914 0.00000 -0.55459 0.00000 1.28993
|
|
69 8PZ 0.00000 0.45124 0.00000 -0.32175 0.00000
|
|
70 9PX -0.12924 0.00000 0.15308 0.00000 -0.06992
|
|
71 9PY -0.59628 0.00000 -0.01365 0.00000 0.64299
|
|
72 9PZ 0.00000 0.12209 0.00000 0.06747 0.00000
|
|
73 10D 0 0.01473 0.00000 -0.02531 0.00000 -0.01426
|
|
74 10D+1 0.00000 -0.00658 0.00000 0.01749 0.00000
|
|
75 10D-1 0.00000 -0.00770 0.00000 -0.00208 0.00000
|
|
76 10D+2 0.03792 0.00000 0.02836 0.00000 -0.04029
|
|
77 10D-2 0.02465 0.00000 0.01454 0.00000 -0.01601
|
|
78 11D 0 0.04885 0.00000 0.09602 0.00000 -0.02536
|
|
79 11D+1 0.00000 0.22063 0.00000 -0.15248 0.00000
|
|
80 11D-1 0.00000 -0.19979 0.00000 0.09109 0.00000
|
|
81 11D+2 -0.15129 0.00000 -0.06765 0.00000 -0.11727
|
|
82 11D-2 -0.19711 0.00000 0.10920 0.00000 0.09776
|
|
83 12D 0 0.40740 0.00000 -0.07882 0.00000 -0.43867
|
|
84 12D+1 0.00000 0.22303 0.00000 -0.28343 0.00000
|
|
85 12D-1 0.00000 -0.00946 0.00000 0.13385 0.00000
|
|
86 12D+2 0.20009 0.00000 0.22583 0.00000 -0.24275
|
|
87 12D-2 0.32753 0.00000 0.28259 0.00000 -0.04702
|
|
88 13F 0 0.00000 -0.03143 0.00000 0.04352 0.00000
|
|
89 13F+1 -0.00757 0.00000 0.01588 0.00000 -0.00269
|
|
90 13F-1 -0.00804 0.00000 -0.00757 0.00000 0.02474
|
|
91 13F+2 0.00000 -0.03473 0.00000 -0.03855 0.00000
|
|
92 13F-2 0.00000 -0.00807 0.00000 0.01681 0.00000
|
|
93 13F+3 0.01151 0.00000 0.03485 0.00000 0.03058
|
|
94 13F-3 -0.00540 0.00000 -0.00725 0.00000 0.04504
|
|
95 14F 0 0.00000 -0.01314 0.00000 0.09600 0.00000
|
|
96 14F+1 -0.09044 0.00000 -0.16431 0.00000 0.01122
|
|
97 14F-1 0.20020 0.00000 0.05727 0.00000 -0.19334
|
|
98 14F+2 0.00000 0.20131 0.00000 -0.11606 0.00000
|
|
99 14F-2 0.00000 -0.06915 0.00000 0.07979 0.00000
|
|
100 14F+3 -0.39766 0.00000 -0.41045 0.00000 0.09368
|
|
101 14F-3 0.10493 0.00000 0.24853 0.00000 -0.14638
|
|
102 15G 0 -0.02709 0.00000 -0.06583 0.00000 -0.03152
|
|
103 15G+1 0.00000 -0.04720 0.00000 0.12031 0.00000
|
|
104 15G-1 0.00000 -0.05362 0.00000 -0.06207 0.00000
|
|
105 15G+2 -0.00152 0.00000 -0.00438 0.00000 -0.08408
|
|
106 15G-2 0.05117 0.00000 0.06857 0.00000 -0.01100
|
|
107 15G+3 0.00000 0.02954 0.00000 -0.11675 0.00000
|
|
108 15G-3 0.00000 -0.08221 0.00000 0.02237 0.00000
|
|
109 15G+4 -0.02729 0.00000 0.06327 0.00000 0.03538
|
|
110 15G-4 0.01577 0.00000 0.04360 0.00000 -0.00866
|
|
111 3 H 1S 0.08059 0.00000 -0.02833 0.00000 0.02672
|
|
112 2S 0.16876 0.00000 0.12061 0.00000 0.30652
|
|
113 3S 0.46403 0.00000 -0.00129 0.00000 0.05377
|
|
114 4S -0.20427 0.00000 -0.25033 0.00000 0.10341
|
|
115 5PX -0.14642 0.00000 -0.07936 0.00000 0.11012
|
|
116 5PY 0.11207 0.00000 0.08412 0.00000 0.76036
|
|
117 5PZ 0.00000 -0.58500 0.00000 0.49710 0.00000
|
|
118 6PX 0.42607 0.00000 0.16234 0.00000 -0.04756
|
|
119 6PY 0.02742 0.00000 0.06530 0.00000 -0.60821
|
|
120 6PZ 0.00000 0.67172 0.00000 -0.36426 0.00000
|
|
121 7PX 0.10536 0.00000 0.05393 0.00000 -0.10543
|
|
122 7PY 0.34274 0.00000 0.00461 0.00000 0.75233
|
|
123 7PZ 0.00000 -0.33799 0.00000 0.45544 0.00000
|
|
124 8D 0 0.05312 0.00000 0.17032 0.00000 -0.03112
|
|
125 8D+1 0.00000 0.03458 0.00000 -0.15170 0.00000
|
|
126 8D-1 0.00000 0.18838 0.00000 0.24597 0.00000
|
|
127 8D+2 0.09694 0.00000 0.05891 0.00000 -0.04088
|
|
128 8D-2 -0.14342 0.00000 -0.14609 0.00000 -0.24751
|
|
129 9D 0 0.23812 0.00000 -0.33900 0.00000 0.01074
|
|
130 9D+1 0.00000 -0.07725 0.00000 0.38646 0.00000
|
|
131 9D-1 0.00000 -0.17383 0.00000 -0.11033 0.00000
|
|
132 9D+2 0.34362 0.00000 -0.02300 0.00000 0.11197
|
|
133 9D-2 0.08171 0.00000 0.32741 0.00000 0.67354
|
|
134 10F 0 0.00000 0.00112 0.00000 -0.11184 0.00000
|
|
135 10F+1 0.43216 0.00000 -0.39178 0.00000 -0.10140
|
|
136 10F-1 -0.18322 0.00000 0.08522 0.00000 -0.13361
|
|
137 10F+2 0.00000 -0.40788 0.00000 0.18732 0.00000
|
|
138 10F-2 0.00000 -0.03361 0.00000 -0.05624 0.00000
|
|
139 10F+3 0.32384 0.00000 -0.12495 0.00000 0.36405
|
|
140 10F-3 -0.36444 0.00000 0.34177 0.00000 0.47098
|
|
141 4 H 1S 0.01515 0.00000 0.02708 0.00000 0.01255
|
|
142 2S 0.20865 0.00000 0.09072 0.00000 -0.21605
|
|
143 3S 1.03614 0.00000 -0.16906 0.00000 0.15622
|
|
144 4S -0.01977 0.00000 0.05346 0.00000 0.04383
|
|
145 5PX 0.14016 0.00000 -0.17218 0.00000 -0.12582
|
|
146 5PY 0.37240 0.00000 -0.00616 0.00000 0.10432
|
|
147 5PZ 0.00000 -0.16627 0.00000 -0.28246 0.00000
|
|
148 6PX -0.24643 0.00000 -0.00209 0.00000 0.12305
|
|
149 6PY -0.06143 0.00000 0.04797 0.00000 -0.21905
|
|
150 6PZ 0.00000 -0.08171 0.00000 0.57652 0.00000
|
|
151 7PX -0.18635 0.00000 -0.16110 0.00000 -0.36702
|
|
152 7PY 0.60375 0.00000 -0.14465 0.00000 -0.10271
|
|
153 7PZ 0.00000 -0.31661 0.00000 0.07929 0.00000
|
|
154 8D 0 -0.15188 0.00000 -0.03014 0.00000 0.03542
|
|
155 8D+1 0.00000 -0.16387 0.00000 0.19791 0.00000
|
|
156 8D-1 0.00000 0.03116 0.00000 -0.45624 0.00000
|
|
157 8D+2 0.06372 0.00000 -0.06158 0.00000 -0.17225
|
|
158 8D-2 0.10253 0.00000 -0.07182 0.00000 -0.10825
|
|
159 9D 0 0.09985 0.00000 0.02451 0.00000 -0.09514
|
|
160 9D+1 0.00000 0.44705 0.00000 -0.47686 0.00000
|
|
161 9D-1 0.00000 -0.12725 0.00000 0.33677 0.00000
|
|
162 9D+2 -0.23857 0.00000 0.34456 0.00000 0.32003
|
|
163 9D-2 -0.46658 0.00000 -0.16925 0.00000 0.13234
|
|
164 10F 0 0.00000 0.14311 0.00000 -0.15215 0.00000
|
|
165 10F+1 -0.18242 0.00000 0.01006 0.00000 0.09284
|
|
166 10F-1 -0.08338 0.00000 -0.06801 0.00000 0.04994
|
|
167 10F+2 0.00000 -0.26662 0.00000 0.15305 0.00000
|
|
168 10F-2 0.00000 0.12947 0.00000 -0.15153 0.00000
|
|
169 10F+3 0.27204 0.00000 -0.22056 0.00000 -0.13455
|
|
170 10F-3 0.28310 0.00000 0.43261 0.00000 0.00103
|
|
171 5 H 1S -0.02256 -0.02631 0.03028 -0.02713 -0.00441
|
|
172 2S -0.53754 -0.21250 0.04724 -0.11229 0.14812
|
|
173 3S -0.65666 0.23424 -0.36833 -0.09451 -0.35104
|
|
174 4S 0.12676 -0.05778 0.03998 0.09358 0.02666
|
|
175 5PX -0.14111 0.26767 0.44930 0.49837 -0.23738
|
|
176 5PY -0.16292 -0.14933 -0.03218 -0.26698 0.33218
|
|
177 5PZ -0.22730 -0.10351 -0.26340 -0.24990 -0.10148
|
|
178 6PX 0.31463 -0.31112 -0.40565 -0.45959 0.14946
|
|
179 6PY 0.16837 0.19070 -0.09096 0.28322 -0.20988
|
|
180 6PZ 0.30078 0.13657 0.33380 0.21716 0.08569
|
|
181 7PX 0.03936 0.04001 0.51735 0.25751 -0.18804
|
|
182 7PY -0.15608 -0.25618 0.05328 -0.18892 0.56503
|
|
183 7PZ -0.06226 -0.28453 -0.00965 -0.20906 0.02843
|
|
184 8D 0 -0.05313 -0.04541 0.00632 -0.09695 0.00670
|
|
185 8D+1 -0.08226 -0.12709 0.13829 0.07184 -0.00648
|
|
186 8D-1 -0.07040 0.09782 -0.03054 -0.18312 0.02670
|
|
187 8D+2 0.07651 0.11029 -0.00585 -0.02197 -0.13193
|
|
188 8D-2 0.05589 -0.06573 -0.13763 0.11711 0.00629
|
|
189 9D 0 0.16456 0.03199 0.02326 0.21680 0.05118
|
|
190 9D+1 -0.04811 0.23642 -0.26725 -0.10896 0.14769
|
|
191 9D-1 0.25182 -0.06852 0.03387 0.21102 -0.27344
|
|
192 9D+2 -0.05510 -0.27149 -0.11012 -0.09379 0.29642
|
|
193 9D-2 0.19614 0.02051 0.23504 -0.06212 -0.01541
|
|
194 10F 0 -0.15409 0.03689 -0.28281 -0.14692 -0.04345
|
|
195 10F+1 0.09358 -0.20699 0.17222 0.07924 -0.04272
|
|
196 10F-1 -0.17149 0.16990 0.01126 -0.22582 0.06249
|
|
197 10F+2 0.07423 0.21883 0.06989 0.17116 -0.30344
|
|
198 10F-2 -0.34315 0.02890 -0.13841 -0.00561 -0.06786
|
|
199 10F+3 0.04124 0.27867 0.24081 0.05274 -0.07502
|
|
200 10F-3 -0.25474 0.30819 -0.08014 0.09046 -0.16453
|
|
201 6 H 1S -0.02256 0.02631 0.03028 0.02713 -0.00441
|
|
202 2S -0.53754 0.21250 0.04724 0.11229 0.14812
|
|
203 3S -0.65666 -0.23424 -0.36833 0.09451 -0.35104
|
|
204 4S 0.12676 0.05778 0.03998 -0.09358 0.02666
|
|
205 5PX -0.14111 -0.26767 0.44930 -0.49837 -0.23738
|
|
206 5PY -0.16292 0.14933 -0.03218 0.26698 0.33218
|
|
207 5PZ 0.22730 -0.10351 0.26340 -0.24990 0.10148
|
|
208 6PX 0.31463 0.31112 -0.40565 0.45959 0.14946
|
|
209 6PY 0.16837 -0.19070 -0.09096 -0.28322 -0.20988
|
|
210 6PZ -0.30078 0.13657 -0.33380 0.21716 -0.08569
|
|
211 7PX 0.03936 -0.04001 0.51735 -0.25751 -0.18804
|
|
212 7PY -0.15608 0.25618 0.05328 0.18892 0.56503
|
|
213 7PZ 0.06226 -0.28453 0.00965 -0.20906 -0.02843
|
|
214 8D 0 -0.05313 0.04541 0.00632 0.09695 0.00670
|
|
215 8D+1 0.08226 -0.12709 -0.13829 0.07184 0.00648
|
|
216 8D-1 0.07040 0.09782 0.03054 -0.18312 -0.02670
|
|
217 8D+2 0.07651 -0.11029 -0.00585 0.02197 -0.13193
|
|
218 8D-2 0.05589 0.06573 -0.13763 -0.11711 0.00629
|
|
219 9D 0 0.16456 -0.03199 0.02326 -0.21680 0.05118
|
|
220 9D+1 0.04811 0.23642 0.26725 -0.10896 -0.14769
|
|
221 9D-1 -0.25182 -0.06852 -0.03387 0.21102 0.27344
|
|
222 9D+2 -0.05510 0.27149 -0.11012 0.09379 0.29642
|
|
223 9D-2 0.19614 -0.02051 0.23504 0.06212 -0.01541
|
|
224 10F 0 0.15409 0.03689 0.28281 -0.14692 0.04345
|
|
225 10F+1 0.09358 0.20699 0.17222 -0.07924 -0.04272
|
|
226 10F-1 -0.17149 -0.16990 0.01126 0.22582 0.06249
|
|
227 10F+2 -0.07423 0.21883 -0.06989 0.17116 0.30344
|
|
228 10F-2 0.34315 0.02890 0.13841 -0.00561 0.06786
|
|
229 10F+3 0.04124 -0.27867 0.24081 -0.05274 -0.07502
|
|
230 10F-3 -0.25474 -0.30819 -0.08014 -0.09046 -0.16453
|
|
161 162 163 164 165
|
|
V V V V V
|
|
Eigenvalues -- 7.95830 7.95993 8.05358 8.12851 8.18422
|
|
1 1 C 1S -0.00056 0.00000 0.00000 0.01430 0.00000
|
|
2 2S 0.01530 0.00000 0.00000 -0.04198 0.00000
|
|
3 3S 0.31505 0.00000 0.00000 -0.27044 0.00000
|
|
4 4S -0.33314 0.00000 0.00000 -0.70103 0.00000
|
|
5 5S -0.13215 0.00000 0.00000 -0.54663 0.00000
|
|
6 6PX 0.14774 0.00000 0.00000 0.06538 0.00000
|
|
7 6PY 0.02746 0.00000 0.00000 0.03067 0.00000
|
|
8 6PZ 0.00000 -0.03713 0.19779 0.00000 0.03950
|
|
9 7PX -0.02753 0.00000 0.00000 -0.13075 0.00000
|
|
10 7PY -0.14060 0.00000 0.00000 -0.15027 0.00000
|
|
11 7PZ 0.00000 -0.19169 -0.31823 0.00000 -0.79728
|
|
12 8PX 0.15561 0.00000 0.00000 1.12210 0.00000
|
|
13 8PY 0.50459 0.00000 0.00000 -0.04877 0.00000
|
|
14 8PZ 0.00000 -0.08677 0.12231 0.00000 -1.00454
|
|
15 9PX -0.12484 0.00000 0.00000 -0.26810 0.00000
|
|
16 9PY -0.16378 0.00000 0.00000 0.06843 0.00000
|
|
17 9PZ 0.00000 -0.13774 -0.48744 0.00000 -0.26521
|
|
18 10D 0 0.31556 0.00000 0.00000 0.01092 0.00000
|
|
19 10D+1 0.00000 -0.41988 0.22401 0.00000 -0.21306
|
|
20 10D-1 0.00000 0.09611 -0.03820 0.00000 -0.36010
|
|
21 10D+2 -0.26301 0.00000 0.00000 -0.01138 0.00000
|
|
22 10D-2 -0.16244 0.00000 0.00000 0.24010 0.00000
|
|
23 11D 0 0.50961 0.00000 0.00000 0.45855 0.00000
|
|
24 11D+1 0.00000 -0.00087 0.56476 0.00000 0.48382
|
|
25 11D-1 0.00000 0.20789 0.08824 0.00000 -0.21551
|
|
26 11D+2 0.51872 0.00000 0.00000 -0.35885 0.00000
|
|
27 11D-2 -0.09710 0.00000 0.00000 -0.25153 0.00000
|
|
28 12D 0 0.10880 0.00000 0.00000 0.38837 0.00000
|
|
29 12D+1 0.00000 0.06374 0.19848 0.00000 -0.19143
|
|
30 12D-1 0.00000 0.07450 0.14975 0.00000 -0.27600
|
|
31 12D+2 0.27174 0.00000 0.00000 -0.28537 0.00000
|
|
32 12D-2 -0.21334 0.00000 0.00000 0.27882 0.00000
|
|
33 13F 0 0.00000 -0.41047 -0.08181 0.00000 0.13036
|
|
34 13F+1 0.33887 0.00000 0.00000 -0.21805 0.00000
|
|
35 13F-1 0.00203 0.00000 0.00000 0.33734 0.00000
|
|
36 13F+2 0.00000 -0.17529 -0.15638 0.00000 0.11286
|
|
37 13F-2 0.00000 0.02983 0.44149 0.00000 -0.29504
|
|
38 13F+3 0.32601 0.00000 0.00000 -0.30739 0.00000
|
|
39 13F-3 -0.23944 0.00000 0.00000 -0.35513 0.00000
|
|
40 14F 0 0.00000 0.20967 0.17359 0.00000 -0.15970
|
|
41 14F+1 -0.09391 0.00000 0.00000 0.09228 0.00000
|
|
42 14F-1 -0.28377 0.00000 0.00000 -0.20844 0.00000
|
|
43 14F+2 0.00000 0.08998 0.23249 0.00000 -0.17536
|
|
44 14F-2 0.00000 0.14177 -0.19836 0.00000 0.01816
|
|
45 14F+3 -0.23443 0.00000 0.00000 0.27437 0.00000
|
|
46 14F-3 -0.04817 0.00000 0.00000 0.28664 0.00000
|
|
47 15G 0 0.27615 0.00000 0.00000 0.26871 0.00000
|
|
48 15G+1 0.00000 0.12167 -0.31749 0.00000 -0.02912
|
|
49 15G-1 0.00000 -0.27636 0.13981 0.00000 -0.20761
|
|
50 15G+2 -0.05751 0.00000 0.00000 -0.12221 0.00000
|
|
51 15G-2 -0.00827 0.00000 0.00000 0.07548 0.00000
|
|
52 15G+3 0.00000 -0.30277 0.19689 0.00000 0.31817
|
|
53 15G-3 0.00000 -0.23727 0.17663 0.00000 -0.16323
|
|
54 15G+4 -0.10025 0.00000 0.00000 -0.13503 0.00000
|
|
55 15G-4 0.20950 0.00000 0.00000 0.29329 0.00000
|
|
56 2 O 1S 0.00813 0.00000 0.00000 -0.01163 0.00000
|
|
57 2S -0.04736 0.00000 0.00000 0.05021 0.00000
|
|
58 3S -0.34753 0.00000 0.00000 0.29658 0.00000
|
|
59 4S 0.06208 0.00000 0.00000 -0.14148 0.00000
|
|
60 5S 1.05563 0.00000 0.00000 -0.18836 0.00000
|
|
61 6PX -0.05574 0.00000 0.00000 0.06108 0.00000
|
|
62 6PY 0.00422 0.00000 0.00000 0.02010 0.00000
|
|
63 6PZ 0.00000 0.03963 -0.03746 0.00000 0.00669
|
|
64 7PX -0.08398 0.00000 0.00000 0.19411 0.00000
|
|
65 7PY -0.05002 0.00000 0.00000 -0.08485 0.00000
|
|
66 7PZ 0.00000 -0.05500 0.01144 0.00000 -0.01141
|
|
67 8PX -0.29575 0.00000 0.00000 -0.09816 0.00000
|
|
68 8PY 0.23008 0.00000 0.00000 0.59391 0.00000
|
|
69 8PZ 0.00000 0.59324 0.50184 0.00000 0.44219
|
|
70 9PX 0.18214 0.00000 0.00000 0.02895 0.00000
|
|
71 9PY 0.38139 0.00000 0.00000 -0.06080 0.00000
|
|
72 9PZ 0.00000 0.04041 0.28649 0.00000 0.03914
|
|
73 10D 0 0.00017 0.00000 0.00000 0.03072 0.00000
|
|
74 10D+1 0.00000 -0.01435 -0.00773 0.00000 -0.02040
|
|
75 10D-1 0.00000 0.00853 0.00708 0.00000 0.02583
|
|
76 10D+2 -0.00111 0.00000 0.00000 -0.04089 0.00000
|
|
77 10D-2 0.01181 0.00000 0.00000 -0.01708 0.00000
|
|
78 11D 0 0.02407 0.00000 0.00000 -0.00417 0.00000
|
|
79 11D+1 0.00000 0.14351 0.15824 0.00000 0.09033
|
|
80 11D-1 0.00000 0.05986 -0.09263 0.00000 0.02505
|
|
81 11D+2 -0.23125 0.00000 0.00000 0.20157 0.00000
|
|
82 11D-2 -0.10697 0.00000 0.00000 0.12931 0.00000
|
|
83 12D 0 -0.29913 0.00000 0.00000 0.01018 0.00000
|
|
84 12D+1 0.00000 0.21218 0.18396 0.00000 0.41475
|
|
85 12D-1 0.00000 -0.12910 0.03719 0.00000 -0.28841
|
|
86 12D+2 -0.41759 0.00000 0.00000 0.23803 0.00000
|
|
87 12D-2 -0.35185 0.00000 0.00000 0.18037 0.00000
|
|
88 13F 0 0.00000 -0.01053 -0.03152 0.00000 -0.02142
|
|
89 13F+1 0.00468 0.00000 0.00000 -0.01996 0.00000
|
|
90 13F-1 0.01910 0.00000 0.00000 -0.01827 0.00000
|
|
91 13F+2 0.00000 0.04983 -0.00894 0.00000 0.05402
|
|
92 13F-2 0.00000 -0.02245 -0.03114 0.00000 -0.04363
|
|
93 13F+3 -0.02937 0.00000 0.00000 0.00509 0.00000
|
|
94 13F-3 0.00621 0.00000 0.00000 0.01340 0.00000
|
|
95 14F 0 0.00000 -0.15575 -0.08391 0.00000 -0.12432
|
|
96 14F+1 -0.00906 0.00000 0.00000 0.10328 0.00000
|
|
97 14F-1 -0.00332 0.00000 0.00000 -0.13360 0.00000
|
|
98 14F+2 0.00000 -0.00044 0.05099 0.00000 0.02941
|
|
99 14F-2 0.00000 -0.20805 -0.12311 0.00000 -0.06720
|
|
100 14F+3 -0.15366 0.00000 0.00000 0.40195 0.00000
|
|
101 14F-3 -0.16759 0.00000 0.00000 0.06542 0.00000
|
|
102 15G 0 0.01467 0.00000 0.00000 0.05707 0.00000
|
|
103 15G+1 0.00000 -0.09597 -0.06299 0.00000 -0.09471
|
|
104 15G-1 0.00000 0.01833 0.01046 0.00000 0.14082
|
|
105 15G+2 0.02055 0.00000 0.00000 -0.04159 0.00000
|
|
106 15G-2 0.03526 0.00000 0.00000 -0.10377 0.00000
|
|
107 15G+3 0.00000 -0.01751 0.02513 0.00000 0.00577
|
|
108 15G-3 0.00000 -0.07422 -0.12846 0.00000 -0.10435
|
|
109 15G+4 -0.09424 0.00000 0.00000 0.05784 0.00000
|
|
110 15G-4 0.02804 0.00000 0.00000 -0.02846 0.00000
|
|
111 3 H 1S -0.09910 0.00000 0.00000 -0.19250 0.00000
|
|
112 2S -0.03058 0.00000 0.00000 0.18942 0.00000
|
|
113 3S 0.10231 0.00000 0.00000 2.06220 0.00000
|
|
114 4S 0.10312 0.00000 0.00000 0.01664 0.00000
|
|
115 5PX 0.21068 0.00000 0.00000 0.31956 0.00000
|
|
116 5PY -0.06131 0.00000 0.00000 0.52198 0.00000
|
|
117 5PZ 0.00000 -0.28048 0.55081 0.00000 -0.13841
|
|
118 6PX -0.16672 0.00000 0.00000 -0.10904 0.00000
|
|
119 6PY 0.09667 0.00000 0.00000 -0.77591 0.00000
|
|
120 6PZ 0.00000 0.22478 -0.38013 0.00000 0.33435
|
|
121 7PX 0.40710 0.00000 0.00000 1.22964 0.00000
|
|
122 7PY -0.00473 0.00000 0.00000 -0.04562 0.00000
|
|
123 7PZ 0.00000 -0.17832 0.71724 0.00000 0.05115
|
|
124 8D 0 -0.10506 0.00000 0.00000 0.08412 0.00000
|
|
125 8D+1 0.00000 0.07964 -0.24671 0.00000 -0.10595
|
|
126 8D-1 0.00000 -0.17425 0.13132 0.00000 0.05637
|
|
127 8D+2 -0.15049 0.00000 0.00000 -0.23347 0.00000
|
|
128 8D-2 0.16911 0.00000 0.00000 -0.03304 0.00000
|
|
129 9D 0 0.07288 0.00000 0.00000 -0.07696 0.00000
|
|
130 9D+1 0.00000 -0.21241 0.62315 0.00000 0.26427
|
|
131 9D-1 0.00000 0.26424 -0.31486 0.00000 -0.28411
|
|
132 9D+2 0.29171 0.00000 0.00000 0.49423 0.00000
|
|
133 9D-2 -0.17320 0.00000 0.00000 -0.13139 0.00000
|
|
134 10F 0 0.00000 0.19211 -0.47973 0.00000 -0.01558
|
|
135 10F+1 0.18141 0.00000 0.00000 0.10967 0.00000
|
|
136 10F-1 0.01388 0.00000 0.00000 -0.06943 0.00000
|
|
137 10F+2 0.00000 -0.13624 0.23212 0.00000 0.03873
|
|
138 10F-2 0.00000 0.33484 -0.28122 0.00000 -0.39578
|
|
139 10F+3 0.15789 0.00000 0.00000 0.39711 0.00000
|
|
140 10F-3 -0.32370 0.00000 0.00000 0.01243 0.00000
|
|
141 4 H 1S -0.11618 0.00000 0.00000 -0.09906 0.00000
|
|
142 2S 0.17187 0.00000 0.00000 0.06365 0.00000
|
|
143 3S -0.27392 0.00000 0.00000 0.26785 0.00000
|
|
144 4S 0.12679 0.00000 0.00000 0.05564 0.00000
|
|
145 5PX -0.15439 0.00000 0.00000 0.06453 0.00000
|
|
146 5PY 0.02675 0.00000 0.00000 0.25622 0.00000
|
|
147 5PZ 0.00000 0.17576 0.10017 0.00000 0.31341
|
|
148 6PX 0.12963 0.00000 0.00000 -0.15267 0.00000
|
|
149 6PY 0.26578 0.00000 0.00000 -0.60530 0.00000
|
|
150 6PZ 0.00000 -0.42703 -0.32383 0.00000 -0.60339
|
|
151 7PX -0.11550 0.00000 0.00000 -0.08353 0.00000
|
|
152 7PY 0.25817 0.00000 0.00000 -0.00263 0.00000
|
|
153 7PZ 0.00000 -0.20146 -0.22609 0.00000 -0.22125
|
|
154 8D 0 -0.08032 0.00000 0.00000 0.10774 0.00000
|
|
155 8D+1 0.00000 -0.28013 -0.33996 0.00000 -0.51402
|
|
156 8D-1 0.00000 -0.12650 -0.25691 0.00000 -0.42322
|
|
157 8D+2 0.00652 0.00000 0.00000 -0.18538 0.00000
|
|
158 8D-2 0.22118 0.00000 0.00000 -0.09829 0.00000
|
|
159 9D 0 -0.00915 0.00000 0.00000 -0.11216 0.00000
|
|
160 9D+1 0.00000 0.52848 0.53974 0.00000 0.69670
|
|
161 9D-1 0.00000 0.02445 0.04986 0.00000 0.13392
|
|
162 9D+2 -0.05025 0.00000 0.00000 0.21703 0.00000
|
|
163 9D-2 -0.54814 0.00000 0.00000 0.57124 0.00000
|
|
164 10F 0 0.00000 0.14885 0.13995 0.00000 0.14453
|
|
165 10F+1 0.01570 0.00000 0.00000 0.02507 0.00000
|
|
166 10F-1 -0.04543 0.00000 0.00000 0.09207 0.00000
|
|
167 10F+2 0.00000 -0.21764 -0.20877 0.00000 -0.16764
|
|
168 10F-2 0.00000 -0.02909 0.05217 0.00000 0.01189
|
|
169 10F+3 0.02644 0.00000 0.00000 -0.09570 0.00000
|
|
170 10F-3 0.31140 0.00000 0.00000 -0.44569 0.00000
|
|
171 5 H 1S 0.06386 -0.05858 0.12693 0.07767 -0.10158
|
|
172 2S 0.13722 -0.05653 -0.04262 -0.09462 0.10715
|
|
173 3S -0.53249 0.20256 -0.71365 -0.37940 1.36345
|
|
174 4S -0.04407 0.17052 0.12359 0.07233 0.27747
|
|
175 5PX 0.17438 -0.16733 -0.11153 0.42405 -0.05798
|
|
176 5PY 0.49836 -0.47334 -0.31734 -0.30526 0.06965
|
|
177 5PZ -0.21410 0.08494 0.36284 -0.02437 -0.28536
|
|
178 6PX -0.11870 0.17332 0.07162 -0.37890 -0.13251
|
|
179 6PY -0.37523 0.37928 0.42310 0.39512 -0.13352
|
|
180 6PZ 0.17789 -0.09030 -0.27023 -0.02013 0.12156
|
|
181 7PX 0.34015 -0.19857 0.02270 0.60296 -0.45571
|
|
182 7PY 0.68715 -0.42201 -0.02049 -0.13609 -0.14158
|
|
183 7PZ 0.10632 -0.09383 0.75162 0.03491 -0.85095
|
|
184 8D 0 -0.06829 0.02708 0.17184 -0.05432 -0.15177
|
|
185 8D+1 0.01994 0.10234 0.03710 0.15678 -0.30760
|
|
186 8D-1 0.13555 -0.20307 0.06662 -0.05695 -0.01928
|
|
187 8D+2 0.02486 -0.12473 -0.01154 0.08694 0.01562
|
|
188 8D-2 0.14742 -0.25482 -0.05767 0.08622 0.06034
|
|
189 9D 0 0.23539 -0.09942 -0.40925 0.18859 0.39232
|
|
190 9D+1 -0.09613 -0.05820 0.04600 -0.21172 0.50067
|
|
191 9D-1 -0.30458 0.44640 -0.20640 0.12956 0.06971
|
|
192 9D+2 0.04577 0.08368 -0.08674 -0.26599 0.20099
|
|
193 9D-2 -0.40772 0.23278 0.07351 -0.23878 0.16637
|
|
194 10F 0 -0.32573 0.14799 0.29925 -0.07069 -0.25181
|
|
195 10F+1 -0.13631 0.21588 -0.09075 -0.08943 -0.24771
|
|
196 10F-1 -0.03207 -0.34618 0.21101 -0.13879 -0.03155
|
|
197 10F+2 -0.04080 0.11592 -0.00854 0.36747 -0.21233
|
|
198 10F-2 0.32682 -0.22273 -0.04809 0.09683 -0.20708
|
|
199 10F+3 -0.16048 -0.03428 0.20022 -0.02518 -0.05985
|
|
200 10F-3 0.14479 -0.10993 0.05862 0.11617 -0.19992
|
|
201 6 H 1S 0.06386 0.05858 -0.12693 0.07767 0.10158
|
|
202 2S 0.13722 0.05653 0.04262 -0.09462 -0.10715
|
|
203 3S -0.53249 -0.20256 0.71365 -0.37940 -1.36345
|
|
204 4S -0.04407 -0.17052 -0.12359 0.07233 -0.27747
|
|
205 5PX 0.17438 0.16733 0.11153 0.42405 0.05798
|
|
206 5PY 0.49836 0.47334 0.31734 -0.30526 -0.06965
|
|
207 5PZ 0.21410 0.08494 0.36284 0.02437 -0.28536
|
|
208 6PX -0.11870 -0.17332 -0.07162 -0.37890 0.13251
|
|
209 6PY -0.37523 -0.37928 -0.42310 0.39512 0.13352
|
|
210 6PZ -0.17789 -0.09030 -0.27023 0.02013 0.12156
|
|
211 7PX 0.34015 0.19857 -0.02270 0.60296 0.45571
|
|
212 7PY 0.68715 0.42201 0.02049 -0.13609 0.14158
|
|
213 7PZ -0.10632 -0.09383 0.75162 -0.03491 -0.85095
|
|
214 8D 0 -0.06829 -0.02708 -0.17184 -0.05432 0.15177
|
|
215 8D+1 -0.01994 0.10234 0.03710 -0.15678 -0.30760
|
|
216 8D-1 -0.13555 -0.20307 0.06662 0.05695 -0.01928
|
|
217 8D+2 0.02486 0.12473 0.01154 0.08694 -0.01562
|
|
218 8D-2 0.14742 0.25482 0.05767 0.08622 -0.06034
|
|
219 9D 0 0.23539 0.09942 0.40925 0.18859 -0.39232
|
|
220 9D+1 0.09613 -0.05820 0.04600 0.21172 0.50067
|
|
221 9D-1 0.30458 0.44640 -0.20640 -0.12956 0.06971
|
|
222 9D+2 0.04577 -0.08368 0.08674 -0.26599 -0.20099
|
|
223 9D-2 -0.40772 -0.23278 -0.07351 -0.23878 -0.16637
|
|
224 10F 0 0.32573 0.14799 0.29925 0.07069 -0.25181
|
|
225 10F+1 -0.13631 -0.21588 0.09075 -0.08943 0.24771
|
|
226 10F-1 -0.03207 0.34618 -0.21101 -0.13879 0.03155
|
|
227 10F+2 0.04080 0.11592 -0.00854 -0.36747 -0.21233
|
|
228 10F-2 -0.32682 -0.22273 -0.04809 -0.09683 -0.20708
|
|
229 10F+3 -0.16048 0.03428 -0.20022 -0.02518 0.05985
|
|
230 10F-3 0.14479 0.10993 -0.05862 0.11617 0.19992
|
|
166 167 168 169 170
|
|
V V V V V
|
|
Eigenvalues -- 8.19033 8.23401 8.24468 8.28374 8.38635
|
|
1 1 C 1S 0.03590 0.00000 -0.07240 0.04079 0.03008
|
|
2 2S -0.11236 0.00000 0.24266 -0.16697 -0.17191
|
|
3 3S -2.16070 0.00000 1.33325 -1.29733 -3.42222
|
|
4 4S 5.78869 0.00000 5.04693 -1.61406 9.84549
|
|
5 5S 1.22958 0.00000 2.10690 -1.02717 2.26159
|
|
6 6PX 0.03916 0.00000 -0.07798 -0.17106 -0.07348
|
|
7 6PY 0.39272 0.00000 -0.02800 0.15853 0.53270
|
|
8 6PZ 0.00000 -0.04419 0.00000 0.00000 0.00000
|
|
9 7PX -0.22925 0.00000 0.49793 1.28959 0.03198
|
|
10 7PY -0.54769 0.00000 0.87636 -0.70539 -0.95600
|
|
11 7PZ 0.00000 0.48374 0.00000 0.00000 0.00000
|
|
12 8PX -0.43437 0.00000 0.28925 0.68275 0.16932
|
|
13 8PY -3.00056 0.00000 0.44534 -0.94774 -1.65484
|
|
14 8PZ 0.00000 0.11109 0.00000 0.00000 0.00000
|
|
15 9PX -0.02929 0.00000 0.06597 0.22261 0.20959
|
|
16 9PY -0.56088 0.00000 0.19724 -0.28298 -0.22837
|
|
17 9PZ 0.00000 0.01390 0.00000 0.00000 0.00000
|
|
18 10D 0 0.34860 0.00000 0.34666 0.18275 0.14391
|
|
19 10D+1 0.00000 0.15152 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.08871 0.00000 0.00000 0.00000
|
|
21 10D+2 0.60335 0.00000 0.31636 -0.29269 0.48109
|
|
22 10D-2 -0.11955 0.00000 0.25103 0.28853 -0.00726
|
|
23 11D 0 -0.67064 0.00000 -0.51342 -0.51087 -0.55666
|
|
24 11D+1 0.00000 -0.55448 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.23627 0.00000 0.00000 0.00000
|
|
26 11D+2 -1.44116 0.00000 -0.31663 0.27953 -1.32841
|
|
27 11D-2 -0.01801 0.00000 -0.04789 0.15078 0.09169
|
|
28 12D 0 -0.40243 0.00000 0.05207 -0.37809 -0.45410
|
|
29 12D+1 0.00000 -0.23223 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.03412 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.80352 0.00000 0.10116 -0.12952 -0.45079
|
|
32 12D-2 0.02750 0.00000 0.19619 0.21731 -0.19133
|
|
33 13F 0 0.00000 0.32910 0.00000 0.00000 0.00000
|
|
34 13F+1 0.03540 0.00000 0.34379 -0.17535 0.01279
|
|
35 13F-1 0.04103 0.00000 0.25288 0.00045 0.18891
|
|
36 13F+2 0.00000 -0.14032 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.00261 0.00000 0.00000 0.00000
|
|
38 13F+3 -0.00267 0.00000 -0.16122 0.15602 0.00980
|
|
39 13F-3 0.15836 0.00000 0.05783 -0.08226 0.23290
|
|
40 14F 0 0.00000 -0.29570 0.00000 0.00000 0.00000
|
|
41 14F+1 0.08753 0.00000 0.30665 -0.13805 0.32065
|
|
42 14F-1 0.71188 0.00000 0.09616 0.27272 0.79096
|
|
43 14F+2 0.00000 -0.00372 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.22969 0.00000 0.00000 0.00000
|
|
45 14F+3 0.05302 0.00000 -0.03769 -0.06511 -0.48296
|
|
46 14F-3 0.82300 0.00000 0.09971 0.02522 0.98565
|
|
47 15G 0 0.29094 0.00000 -0.13549 -0.30045 0.11730
|
|
48 15G+1 0.00000 0.09412 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.08509 0.00000 0.00000 0.00000
|
|
50 15G+2 0.16883 0.00000 -0.09749 0.05803 0.18884
|
|
51 15G-2 0.04775 0.00000 0.46454 -0.12078 0.12795
|
|
52 15G+3 0.00000 -0.24411 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.09838 0.00000 0.00000 0.00000
|
|
54 15G+4 0.19174 0.00000 0.11308 0.13394 0.31433
|
|
55 15G-4 -0.00417 0.00000 0.04341 0.44630 -0.02587
|
|
56 2 O 1S 0.00767 0.00000 0.00302 0.00058 -0.04944
|
|
57 2S 0.00702 0.00000 0.00615 0.00315 0.25641
|
|
58 3S 0.43733 0.00000 0.10567 0.01588 2.29884
|
|
59 4S -1.25020 0.00000 -0.15056 0.38690 -4.15948
|
|
60 5S -1.82911 0.00000 -0.82494 0.74066 -3.92298
|
|
61 6PX -0.05404 0.00000 0.01329 -0.06258 0.13089
|
|
62 6PY -0.05474 0.00000 -0.01603 0.03099 -0.04430
|
|
63 6PZ 0.00000 -0.03250 0.00000 0.00000 0.00000
|
|
64 7PX -0.29369 0.00000 0.00458 0.03745 0.39848
|
|
65 7PY 0.50631 0.00000 0.08919 0.04937 0.32526
|
|
66 7PZ 0.00000 0.00668 0.00000 0.00000 0.00000
|
|
67 8PX 1.36050 0.00000 -0.06870 0.55598 -1.58873
|
|
68 8PY -2.70891 0.00000 -0.88639 -0.70804 -3.04301
|
|
69 8PZ 0.00000 1.11024 0.00000 0.00000 0.00000
|
|
70 9PX 0.54234 0.00000 -0.08544 0.47363 -0.45245
|
|
71 9PY -1.13624 0.00000 -0.35834 -0.33204 -0.74523
|
|
72 9PZ 0.00000 0.23269 0.00000 0.00000 0.00000
|
|
73 10D 0 -0.02522 0.00000 -0.00417 -0.00059 0.10261
|
|
74 10D+1 0.00000 -0.04126 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.01176 0.00000 0.00000 0.00000
|
|
76 10D+2 0.07785 0.00000 0.01286 0.04291 0.00699
|
|
77 10D-2 -0.06268 0.00000 -0.00453 -0.02428 0.05858
|
|
78 11D 0 0.20936 0.00000 0.03024 -0.00824 0.23889
|
|
79 11D+1 0.00000 0.31249 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 -0.11573 0.00000 0.00000 0.00000
|
|
81 11D+2 0.50909 0.00000 0.05123 0.06116 0.39073
|
|
82 11D-2 0.11863 0.00000 -0.10324 -0.10310 -0.10355
|
|
83 12D 0 0.27747 0.00000 0.13298 0.02606 0.85378
|
|
84 12D+1 0.00000 1.00046 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 -0.18652 0.00000 0.00000 0.00000
|
|
86 12D+2 1.47138 0.00000 0.05951 0.21996 0.42930
|
|
87 12D-2 0.23644 0.00000 -0.33884 -0.28906 -0.01106
|
|
88 13F 0 0.00000 -0.05448 0.00000 0.00000 0.00000
|
|
89 13F+1 0.03481 0.00000 0.00521 -0.00289 -0.03960
|
|
90 13F-1 -0.07480 0.00000 0.00410 0.01557 -0.03441
|
|
91 13F+2 0.00000 0.05779 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 -0.01322 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00756 0.00000 -0.04408 -0.02976 0.00650
|
|
94 13F-3 0.01876 0.00000 -0.02531 -0.01516 -0.12587
|
|
95 14F 0 0.00000 -0.23420 0.00000 0.00000 0.00000
|
|
96 14F+1 -0.15790 0.00000 0.06661 0.00568 0.16235
|
|
97 14F-1 0.25669 0.00000 0.05603 0.09960 0.27878
|
|
98 14F+2 0.00000 0.28492 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 -0.02416 0.00000 0.00000 0.00000
|
|
100 14F+3 0.21626 0.00000 0.06622 0.18832 -0.06008
|
|
101 14F-3 0.27491 0.00000 -0.05914 -0.08191 0.56334
|
|
102 15G 0 0.00040 0.00000 0.00963 0.05154 0.12369
|
|
103 15G+1 0.00000 -0.22497 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.09001 0.00000 0.00000 0.00000
|
|
105 15G+2 0.02544 0.00000 -0.01438 0.06153 0.06015
|
|
106 15G-2 -0.08844 0.00000 -0.04850 -0.00366 0.08502
|
|
107 15G+3 0.00000 0.15199 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 -0.12337 0.00000 0.00000 0.00000
|
|
109 15G+4 0.12623 0.00000 -0.12336 -0.03149 -0.00726
|
|
110 15G-4 0.12074 0.00000 -0.02608 -0.00455 -0.10210
|
|
111 3 H 1S 0.15830 0.00000 0.12379 -0.08693 0.17920
|
|
112 2S -0.37124 0.00000 -0.48344 0.17725 -0.80625
|
|
113 3S -0.58749 0.00000 -1.20422 2.13706 -1.49276
|
|
114 4S -0.11608 0.00000 -0.20156 0.54142 -0.11725
|
|
115 5PX -0.13253 0.00000 -0.02828 0.33586 -0.11552
|
|
116 5PY 0.19400 0.00000 0.09658 -0.24218 0.02937
|
|
117 5PZ 0.00000 0.20584 0.00000 0.00000 0.00000
|
|
118 6PX -0.01294 0.00000 -0.37210 0.26736 -0.08475
|
|
119 6PY -0.24663 0.00000 -0.01636 0.29709 0.07396
|
|
120 6PZ 0.00000 -0.36601 0.00000 0.00000 0.00000
|
|
121 7PX -0.50051 0.00000 -0.55535 1.62659 -0.67471
|
|
122 7PY 0.20131 0.00000 0.36352 -0.26380 0.18719
|
|
123 7PZ 0.00000 -0.03691 0.00000 0.00000 0.00000
|
|
124 8D 0 -0.23457 0.00000 0.28007 0.32711 -0.11897
|
|
125 8D+1 0.00000 0.08199 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.28165 0.00000 0.00000 0.00000
|
|
127 8D+2 0.12485 0.00000 0.10720 -0.29457 0.07208
|
|
128 8D-2 -0.04883 0.00000 -0.20264 0.01054 -0.08040
|
|
129 9D 0 0.17506 0.00000 0.22542 -0.68988 -0.03767
|
|
130 9D+1 0.00000 -0.10643 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.09088 0.00000 0.00000 0.00000
|
|
132 9D+2 -0.17938 0.00000 -0.23258 1.06748 -0.04528
|
|
133 9D-2 0.02082 0.00000 0.27436 -0.20569 0.14563
|
|
134 10F 0 0.00000 0.03485 0.00000 0.00000 0.00000
|
|
135 10F+1 0.01983 0.00000 0.41112 -0.52000 -0.16397
|
|
136 10F-1 -0.06425 0.00000 -0.08336 0.04769 -0.02231
|
|
137 10F+2 0.00000 0.15566 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.20804 0.00000 0.00000 0.00000
|
|
139 10F+3 -0.01657 0.00000 0.01458 0.52606 0.05985
|
|
140 10F-3 -0.01372 0.00000 0.10995 -0.34939 0.12084
|
|
141 4 H 1S 0.43936 0.00000 0.08277 0.19600 -0.33107
|
|
142 2S -1.18255 0.00000 -0.26127 -0.55993 1.30123
|
|
143 3S -1.18087 0.00000 0.23251 -1.30875 0.98181
|
|
144 4S -0.51341 0.00000 -0.03815 -0.20176 0.01588
|
|
145 5PX 0.64747 0.00000 0.09193 0.19440 -0.42569
|
|
146 5PY 0.08892 0.00000 -0.16229 0.08541 -0.11995
|
|
147 5PZ 0.00000 0.55972 0.00000 0.00000 0.00000
|
|
148 6PX -0.35595 0.00000 0.02808 0.15092 -0.03998
|
|
149 6PY -0.54939 0.00000 0.29506 -0.16982 0.40096
|
|
150 6PZ 0.00000 -1.20915 0.00000 0.00000 0.00000
|
|
151 7PX 0.88806 0.00000 0.10757 0.76966 -0.55769
|
|
152 7PY -0.60008 0.00000 0.27847 -0.04767 0.13627
|
|
153 7PZ 0.00000 -0.60842 0.00000 0.00000 0.00000
|
|
154 8D 0 -0.24616 0.00000 -0.09123 -0.23579 -0.02281
|
|
155 8D+1 0.00000 -0.51563 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00000 0.40719 0.00000 0.00000 0.00000
|
|
157 8D+2 0.11188 0.00000 0.16664 0.22644 -0.23112
|
|
158 8D-2 -0.50931 0.00000 0.16303 0.00448 0.44808
|
|
159 9D 0 0.20831 0.00000 0.01142 0.21957 0.05131
|
|
160 9D+1 0.00000 1.23463 0.00000 0.00000 0.00000
|
|
161 9D-1 0.00000 -0.62606 0.00000 0.00000 0.00000
|
|
162 9D+2 0.16235 0.00000 -0.33722 -0.38579 -0.00880
|
|
163 9D-2 0.76410 0.00000 -0.29731 0.05611 -0.41550
|
|
164 10F 0 0.00000 0.36336 0.00000 0.00000 0.00000
|
|
165 10F+1 0.09462 0.00000 0.04254 0.00296 -0.24880
|
|
166 10F-1 0.02667 0.00000 -0.01260 -0.01860 -0.01071
|
|
167 10F+2 0.00000 -0.25935 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.39565 0.00000 0.00000 0.00000
|
|
169 10F+3 -0.31119 0.00000 0.16778 0.10913 0.28964
|
|
170 10F-3 -0.07433 0.00000 0.02416 -0.04145 -0.15454
|
|
171 5 H 1S 0.08111 0.02561 0.15953 -0.03703 0.19579
|
|
172 2S -0.36219 -0.05480 -0.43558 0.11377 -0.81398
|
|
173 3S -0.08559 -0.09072 -2.16758 0.57028 -1.56508
|
|
174 4S 0.04183 -0.05384 -0.41056 0.05868 -0.24159
|
|
175 5PX 0.00861 0.18229 0.14429 -0.00792 -0.07981
|
|
176 5PY 0.15643 0.16517 0.13637 0.12553 0.12694
|
|
177 5PZ 0.01835 -0.07313 0.22392 0.02251 0.04147
|
|
178 6PX 0.06821 -0.08918 0.06504 -0.18244 0.25290
|
|
179 6PY -0.13111 -0.27254 -0.01438 -0.21104 -0.06149
|
|
180 6PZ -0.00856 0.17196 0.30966 -0.05477 0.22753
|
|
181 7PX 0.09401 0.37207 0.58740 -0.31518 0.19101
|
|
182 7PY 0.14111 0.00576 0.48161 -0.09911 0.31672
|
|
183 7PZ -0.02569 0.04897 1.22813 0.01079 0.63867
|
|
184 8D 0 -0.00554 -0.02261 0.17927 0.11215 -0.00271
|
|
185 8D+1 0.02934 0.21478 0.14772 0.07186 0.19095
|
|
186 8D-1 0.06781 -0.15685 0.14842 -0.02659 0.05691
|
|
187 8D+2 0.01307 -0.00570 0.03952 -0.24452 -0.10721
|
|
188 8D-2 0.10768 0.23841 0.03179 -0.11225 -0.08913
|
|
189 9D 0 0.13083 0.03726 -0.62754 -0.18946 -0.00728
|
|
190 9D+1 0.05662 -0.42433 -0.65803 0.22774 -0.07153
|
|
191 9D-1 -0.02334 0.15777 -0.45132 -0.10921 -0.01723
|
|
192 9D+2 -0.06162 -0.15949 -0.04313 0.09849 0.04779
|
|
193 9D-2 -0.15915 -0.24072 -0.05431 0.33947 0.02529
|
|
194 10F 0 -0.06396 -0.12941 0.07811 0.05108 -0.01782
|
|
195 10F+1 -0.18985 0.17733 0.55975 -0.18972 -0.17642
|
|
196 10F-1 -0.04318 -0.10834 0.39508 0.30947 -0.10133
|
|
197 10F+2 -0.02046 0.15937 0.08311 -0.02397 -0.06497
|
|
198 10F-2 0.09467 0.19350 0.14780 -0.18605 -0.00975
|
|
199 10F+3 -0.04092 -0.03237 -0.04190 0.17631 0.00547
|
|
200 10F-3 0.05564 0.13122 -0.06028 -0.14469 -0.02922
|
|
201 6 H 1S 0.08111 -0.02561 0.15953 -0.03703 0.19579
|
|
202 2S -0.36219 0.05480 -0.43558 0.11377 -0.81398
|
|
203 3S -0.08559 0.09072 -2.16758 0.57028 -1.56508
|
|
204 4S 0.04183 0.05384 -0.41056 0.05868 -0.24159
|
|
205 5PX 0.00861 -0.18229 0.14429 -0.00792 -0.07981
|
|
206 5PY 0.15643 -0.16517 0.13637 0.12553 0.12694
|
|
207 5PZ -0.01835 -0.07313 -0.22392 -0.02251 -0.04147
|
|
208 6PX 0.06821 0.08918 0.06504 -0.18244 0.25290
|
|
209 6PY -0.13111 0.27254 -0.01438 -0.21104 -0.06149
|
|
210 6PZ 0.00856 0.17196 -0.30966 0.05477 -0.22753
|
|
211 7PX 0.09401 -0.37207 0.58740 -0.31518 0.19101
|
|
212 7PY 0.14111 -0.00576 0.48161 -0.09911 0.31672
|
|
213 7PZ 0.02569 0.04897 -1.22813 -0.01079 -0.63867
|
|
214 8D 0 -0.00554 0.02261 0.17927 0.11215 -0.00271
|
|
215 8D+1 -0.02934 0.21478 -0.14772 -0.07186 -0.19095
|
|
216 8D-1 -0.06781 -0.15685 -0.14842 0.02659 -0.05691
|
|
217 8D+2 0.01307 0.00570 0.03952 -0.24452 -0.10721
|
|
218 8D-2 0.10768 -0.23841 0.03179 -0.11225 -0.08913
|
|
219 9D 0 0.13083 -0.03726 -0.62754 -0.18946 -0.00728
|
|
220 9D+1 -0.05662 -0.42433 0.65803 -0.22774 0.07153
|
|
221 9D-1 0.02334 0.15777 0.45132 0.10921 0.01723
|
|
222 9D+2 -0.06162 0.15949 -0.04313 0.09849 0.04779
|
|
223 9D-2 -0.15915 0.24072 -0.05431 0.33947 0.02529
|
|
224 10F 0 0.06396 -0.12941 -0.07811 -0.05108 0.01782
|
|
225 10F+1 -0.18985 -0.17733 0.55975 -0.18972 -0.17642
|
|
226 10F-1 -0.04318 0.10834 0.39508 0.30947 -0.10133
|
|
227 10F+2 0.02046 0.15937 -0.08311 0.02397 0.06497
|
|
228 10F-2 -0.09467 0.19350 -0.14780 0.18605 0.00975
|
|
229 10F+3 -0.04092 0.03237 -0.04190 0.17631 0.00547
|
|
230 10F-3 0.05564 -0.13122 -0.06028 -0.14469 -0.02922
|
|
171 172 173 174 175
|
|
V V V V V
|
|
Eigenvalues -- 8.41069 8.46326 8.55047 8.59316 8.65320
|
|
1 1 C 1S -0.00330 0.00000 0.03868 0.00000 0.00163
|
|
2 2S 0.02149 0.00000 -0.02943 0.00000 -0.01565
|
|
3 3S 0.66250 0.00000 -0.53143 0.00000 -0.96361
|
|
4 4S -1.94689 0.00000 1.12128 0.00000 5.77993
|
|
5 5S -0.22375 0.00000 0.89811 0.00000 1.22430
|
|
6 6PX 0.08817 0.00000 -0.00809 0.00000 0.22175
|
|
7 6PY -0.14530 0.00000 -0.12392 0.00000 -0.28612
|
|
8 6PZ 0.00000 -0.14476 0.00000 0.31981 0.00000
|
|
9 7PX -0.72917 0.00000 0.34521 0.00000 -0.54534
|
|
10 7PY 0.19845 0.00000 0.42824 0.00000 0.57664
|
|
11 7PZ 0.00000 1.00019 0.00000 -0.91242 0.00000
|
|
12 8PX 1.64245 0.00000 1.59860 0.00000 -0.24867
|
|
13 8PY 1.15926 0.00000 -0.37303 0.00000 1.64203
|
|
14 8PZ 0.00000 0.59558 0.00000 -0.06461 0.00000
|
|
15 9PX 0.25550 0.00000 0.33450 0.00000 -0.05328
|
|
16 9PY 0.17167 0.00000 -0.09988 0.00000 0.23040
|
|
17 9PZ 0.00000 0.13403 0.00000 0.02735 0.00000
|
|
18 10D 0 -0.31877 0.00000 0.17572 0.00000 -0.05778
|
|
19 10D+1 0.00000 0.23772 0.00000 0.20235 0.00000
|
|
20 10D-1 0.00000 0.25876 0.00000 -0.04318 0.00000
|
|
21 10D+2 -0.10072 0.00000 -0.03596 0.00000 -0.41347
|
|
22 10D-2 0.13752 0.00000 0.04021 0.00000 -0.00967
|
|
23 11D 0 0.68066 0.00000 -0.54536 0.00000 0.28132
|
|
24 11D+1 0.00000 -0.45879 0.00000 -0.66170 0.00000
|
|
25 11D-1 0.00000 -0.16803 0.00000 -0.08967 0.00000
|
|
26 11D+2 0.39323 0.00000 -0.08563 0.00000 1.14787
|
|
27 11D-2 -0.42219 0.00000 0.45013 0.00000 -0.17261
|
|
28 12D 0 0.63449 0.00000 -0.60405 0.00000 0.30254
|
|
29 12D+1 0.00000 -0.54043 0.00000 -0.13898 0.00000
|
|
30 12D-1 0.00000 0.16565 0.00000 0.98270 0.00000
|
|
31 12D+2 0.13455 0.00000 0.02434 0.00000 -0.05235
|
|
32 12D-2 -0.66770 0.00000 1.18910 0.00000 0.59203
|
|
33 13F 0 0.00000 0.14709 0.00000 0.01928 0.00000
|
|
34 13F+1 -0.05303 0.00000 -0.00667 0.00000 0.04327
|
|
35 13F-1 0.03641 0.00000 -0.05937 0.00000 0.03801
|
|
36 13F+2 0.00000 0.32897 0.00000 0.01317 0.00000
|
|
37 13F-2 0.00000 -0.09652 0.00000 0.01695 0.00000
|
|
38 13F+3 -0.10522 0.00000 0.13055 0.00000 0.01953
|
|
39 13F-3 -0.03671 0.00000 0.07876 0.00000 0.08101
|
|
40 14F 0 0.00000 -0.35524 0.00000 -0.36843 0.00000
|
|
41 14F+1 -0.20518 0.00000 -0.17066 0.00000 0.94237
|
|
42 14F-1 -0.35203 0.00000 0.43032 0.00000 -0.19395
|
|
43 14F+2 0.00000 -0.42915 0.00000 -0.22645 0.00000
|
|
44 14F-2 0.00000 0.39548 0.00000 -0.53685 0.00000
|
|
45 14F+3 -0.49423 0.00000 -0.23360 0.00000 -0.55958
|
|
46 14F-3 -0.30295 0.00000 -0.10972 0.00000 -0.08484
|
|
47 15G 0 -0.00338 0.00000 -0.28469 0.00000 0.02135
|
|
48 15G+1 0.00000 0.06480 0.00000 0.01427 0.00000
|
|
49 15G-1 0.00000 0.20915 0.00000 -0.16308 0.00000
|
|
50 15G+2 -0.01530 0.00000 0.10215 0.00000 -0.08151
|
|
51 15G-2 -0.03061 0.00000 0.05765 0.00000 0.20830
|
|
52 15G+3 0.00000 -0.30868 0.00000 0.01392 0.00000
|
|
53 15G-3 0.00000 0.13265 0.00000 -0.10582 0.00000
|
|
54 15G+4 -0.03708 0.00000 0.12434 0.00000 -0.01389
|
|
55 15G-4 0.07106 0.00000 0.08339 0.00000 -0.10889
|
|
56 2 O 1S 0.02675 0.00000 -0.01582 0.00000 -0.00438
|
|
57 2S -0.12749 0.00000 0.05526 0.00000 -0.00739
|
|
58 3S -1.31509 0.00000 0.43428 0.00000 -0.13975
|
|
59 4S 3.13160 0.00000 -0.73884 0.00000 0.38491
|
|
60 5S 4.12784 0.00000 -1.45425 0.00000 -0.03264
|
|
61 6PX 0.09852 0.00000 0.09045 0.00000 0.02127
|
|
62 6PY 0.06832 0.00000 -0.09447 0.00000 0.08083
|
|
63 6PZ 0.00000 -0.04636 0.00000 0.01476 0.00000
|
|
64 7PX -0.21057 0.00000 0.07717 0.00000 -0.00836
|
|
65 7PY -0.12029 0.00000 0.02295 0.00000 -0.11764
|
|
66 7PZ 0.00000 0.09669 0.00000 -0.03667 0.00000
|
|
67 8PX 1.64202 0.00000 -0.28991 0.00000 -0.04136
|
|
68 8PY 0.40635 0.00000 0.51032 0.00000 0.45654
|
|
69 8PZ 0.00000 -0.51899 0.00000 0.16396 0.00000
|
|
70 9PX 0.33587 0.00000 0.06296 0.00000 0.00095
|
|
71 9PY 0.21255 0.00000 -0.09416 0.00000 0.00075
|
|
72 9PZ 0.00000 -0.02087 0.00000 0.19188 0.00000
|
|
73 10D 0 -0.00657 0.00000 0.02092 0.00000 -0.00659
|
|
74 10D+1 0.00000 -0.01030 0.00000 -0.00053 0.00000
|
|
75 10D-1 0.00000 -0.00683 0.00000 -0.00960 0.00000
|
|
76 10D+2 0.03772 0.00000 -0.05046 0.00000 -0.00555
|
|
77 10D-2 -0.01408 0.00000 0.00665 0.00000 -0.01013
|
|
78 11D 0 -0.12108 0.00000 -0.07832 0.00000 -0.05128
|
|
79 11D+1 0.00000 -0.16732 0.00000 0.11208 0.00000
|
|
80 11D-1 0.00000 -0.05638 0.00000 -0.05380 0.00000
|
|
81 11D+2 0.12384 0.00000 0.29285 0.00000 -0.07530
|
|
82 11D-2 0.09123 0.00000 0.04989 0.00000 -0.02424
|
|
83 12D 0 -0.95747 0.00000 0.36071 0.00000 -0.15768
|
|
84 12D+1 0.00000 0.09518 0.00000 -0.14155 0.00000
|
|
85 12D-1 0.00000 -0.35549 0.00000 0.11485 0.00000
|
|
86 12D+2 0.12293 0.00000 -0.05378 0.00000 -0.20403
|
|
87 12D-2 -1.46790 0.00000 0.85771 0.00000 -0.09661
|
|
88 13F 0 0.00000 -0.01885 0.00000 0.04370 0.00000
|
|
89 13F+1 0.00283 0.00000 -0.00158 0.00000 0.00418
|
|
90 13F-1 0.01136 0.00000 0.00382 0.00000 -0.00065
|
|
91 13F+2 0.00000 -0.01448 0.00000 0.00426 0.00000
|
|
92 13F-2 0.00000 0.01181 0.00000 -0.01249 0.00000
|
|
93 13F+3 -0.02969 0.00000 0.01854 0.00000 0.00319
|
|
94 13F-3 0.00943 0.00000 0.00719 0.00000 0.00167
|
|
95 14F 0 0.00000 0.16465 0.00000 -0.03333 0.00000
|
|
96 14F+1 -0.16075 0.00000 -0.00865 0.00000 -0.00909
|
|
97 14F-1 -0.09684 0.00000 0.01205 0.00000 -0.12013
|
|
98 14F+2 0.00000 0.04200 0.00000 0.00784 0.00000
|
|
99 14F-2 0.00000 0.05346 0.00000 -0.12065 0.00000
|
|
100 14F+3 0.51471 0.00000 0.08484 0.00000 0.05355
|
|
101 14F-3 -0.29255 0.00000 0.19115 0.00000 -0.14948
|
|
102 15G 0 0.06866 0.00000 0.01618 0.00000 -0.07875
|
|
103 15G+1 0.00000 0.02697 0.00000 -0.02726 0.00000
|
|
104 15G-1 0.00000 0.00454 0.00000 0.04939 0.00000
|
|
105 15G+2 -0.09051 0.00000 -0.08361 0.00000 -0.04683
|
|
106 15G-2 0.03138 0.00000 -0.01633 0.00000 0.02381
|
|
107 15G+3 0.00000 -0.10306 0.00000 -0.02229 0.00000
|
|
108 15G-3 0.00000 -0.07664 0.00000 0.08711 0.00000
|
|
109 15G+4 -0.13441 0.00000 0.16985 0.00000 0.01364
|
|
110 15G-4 0.01102 0.00000 0.08303 0.00000 0.00134
|
|
111 3 H 1S -0.11712 0.00000 -0.06592 0.00000 0.24867
|
|
112 2S 0.36990 0.00000 0.28269 0.00000 -1.23838
|
|
113 3S 0.52142 0.00000 1.08500 0.00000 -1.79920
|
|
114 4S 0.04647 0.00000 0.15882 0.00000 -0.28192
|
|
115 5PX -0.07471 0.00000 -0.02762 0.00000 -0.21795
|
|
116 5PY 0.03666 0.00000 -0.14578 0.00000 -0.14742
|
|
117 5PZ 0.00000 -0.01750 0.00000 0.16692 0.00000
|
|
118 6PX 0.11766 0.00000 0.28343 0.00000 -0.46637
|
|
119 6PY 0.01849 0.00000 0.29150 0.00000 0.53852
|
|
120 6PZ 0.00000 -0.08580 0.00000 -0.36035 0.00000
|
|
121 7PX -0.05496 0.00000 0.66857 0.00000 -1.09593
|
|
122 7PY -0.16828 0.00000 0.28062 0.00000 0.47982
|
|
123 7PZ 0.00000 -0.48886 0.00000 -0.31076 0.00000
|
|
124 8D 0 -0.09606 0.00000 -0.11351 0.00000 -0.30070
|
|
125 8D+1 0.00000 0.24722 0.00000 0.38349 0.00000
|
|
126 8D-1 0.00000 -0.06812 0.00000 0.79439 0.00000
|
|
127 8D+2 -0.05688 0.00000 -0.06297 0.00000 0.00155
|
|
128 8D-2 -0.05482 0.00000 0.10162 0.00000 -0.14176
|
|
129 9D 0 0.06731 0.00000 -0.10654 0.00000 0.51430
|
|
130 9D+1 0.00000 -0.45461 0.00000 -0.46878 0.00000
|
|
131 9D-1 0.00000 0.35654 0.00000 -0.65268 0.00000
|
|
132 9D+2 -0.14846 0.00000 0.28017 0.00000 -0.18190
|
|
133 9D-2 0.23147 0.00000 -0.03127 0.00000 0.33244
|
|
134 10F 0 0.00000 0.21528 0.00000 -0.00907 0.00000
|
|
135 10F+1 0.01044 0.00000 -0.19166 0.00000 0.08111
|
|
136 10F-1 0.00762 0.00000 0.08297 0.00000 -0.00873
|
|
137 10F+2 0.00000 -0.03340 0.00000 -0.03885 0.00000
|
|
138 10F-2 0.00000 0.39182 0.00000 -0.20006 0.00000
|
|
139 10F+3 -0.09124 0.00000 -0.00035 0.00000 -0.02763
|
|
140 10F-3 0.21094 0.00000 -0.15335 0.00000 -0.09914
|
|
141 4 H 1S 0.32807 0.00000 -0.26851 0.00000 0.04099
|
|
142 2S -1.68010 0.00000 0.89856 0.00000 -0.18859
|
|
143 3S -3.25878 0.00000 0.42411 0.00000 0.38392
|
|
144 4S -0.23226 0.00000 -0.03676 0.00000 0.05180
|
|
145 5PX 0.07819 0.00000 -0.01239 0.00000 0.05613
|
|
146 5PY -0.45778 0.00000 0.29300 0.00000 0.06269
|
|
147 5PZ 0.00000 0.03614 0.00000 0.06458 0.00000
|
|
148 6PX 0.93444 0.00000 -0.28758 0.00000 -0.01676
|
|
149 6PY 0.29239 0.00000 -0.56177 0.00000 -0.09475
|
|
150 6PZ 0.00000 0.00639 0.00000 -0.08139 0.00000
|
|
151 7PX 1.52248 0.00000 -0.41439 0.00000 -0.04783
|
|
152 7PY -0.76792 0.00000 -0.38733 0.00000 0.31480
|
|
153 7PZ 0.00000 0.19004 0.00000 -0.00038 0.00000
|
|
154 8D 0 -0.93262 0.00000 -0.12484 0.00000 0.13545
|
|
155 8D+1 0.00000 -0.25124 0.00000 0.12295 0.00000
|
|
156 8D-1 0.00000 -0.76362 0.00000 0.10566 0.00000
|
|
157 8D+2 -0.16530 0.00000 -0.61096 0.00000 0.09167
|
|
158 8D-2 0.39277 0.00000 -0.02495 0.00000 -0.03739
|
|
159 9D 0 0.79683 0.00000 0.18191 0.00000 -0.11556
|
|
160 9D+1 0.00000 0.00485 0.00000 0.00544 0.00000
|
|
161 9D-1 0.00000 0.61760 0.00000 -0.07977 0.00000
|
|
162 9D+2 -0.15005 0.00000 0.76297 0.00000 -0.12119
|
|
163 9D-2 -0.01003 0.00000 0.54545 0.00000 0.01405
|
|
164 10F 0 0.00000 -0.15040 0.00000 0.11289 0.00000
|
|
165 10F+1 -0.01774 0.00000 -0.12313 0.00000 0.01488
|
|
166 10F-1 0.10809 0.00000 0.18005 0.00000 -0.01750
|
|
167 10F+2 0.00000 -0.05009 0.00000 -0.02411 0.00000
|
|
168 10F-2 0.00000 -0.16261 0.00000 0.02427 0.00000
|
|
169 10F+3 -0.10936 0.00000 -0.25940 0.00000 0.00441
|
|
170 10F-3 0.02184 0.00000 -0.17793 0.00000 -0.02603
|
|
171 5 H 1S 0.02624 -0.02099 0.05491 -0.01862 0.20563
|
|
172 2S 0.06087 -0.01058 -0.19521 0.31038 -0.86304
|
|
173 3S -0.40062 -0.45496 -0.86957 0.22695 -1.73605
|
|
174 4S -0.00640 -0.20483 -0.19096 0.10256 -0.16478
|
|
175 5PX 0.00279 0.04012 0.03561 -0.10263 0.08168
|
|
176 5PY -0.11200 0.32694 0.10475 -0.02876 -0.13902
|
|
177 5PZ -0.05454 0.07296 0.00032 -0.14541 0.08150
|
|
178 6PX 0.00592 0.09510 -0.06423 0.01144 0.04441
|
|
179 6PY 0.13712 -0.47582 -0.19800 -0.16434 0.39518
|
|
180 6PZ 0.00938 0.10811 0.21248 -0.10510 0.23177
|
|
181 7PX 0.13249 0.41160 -0.32544 -0.00841 0.38839
|
|
182 7PY 0.12791 0.17371 -0.18440 -0.54355 0.16803
|
|
183 7PZ -0.11699 0.40519 0.78260 -0.34205 0.65770
|
|
184 8D 0 -0.03385 -0.07940 0.45969 -0.13773 0.10293
|
|
185 8D+1 0.01206 0.24034 -0.20631 0.11439 0.26642
|
|
186 8D-1 -0.07651 0.19539 -0.05219 0.09269 -0.24634
|
|
187 8D+2 0.01121 -0.07133 0.16991 0.22189 -0.57842
|
|
188 8D-2 0.05699 -0.15649 0.33749 -0.48319 0.31769
|
|
189 9D 0 0.14713 -0.12035 -0.65707 0.22966 -0.10605
|
|
190 9D+1 -0.01090 -0.41508 0.15807 -0.01827 -0.33571
|
|
191 9D-1 0.14688 -0.22015 -0.00830 0.15951 0.12382
|
|
192 9D+2 0.02899 -0.03818 -0.12305 -0.16377 0.57145
|
|
193 9D-2 -0.10066 -0.11791 0.04193 0.53630 -0.31961
|
|
194 10F 0 -0.00921 -0.03036 0.08223 -0.05133 -0.04363
|
|
195 10F+1 -0.01689 0.11769 0.09183 0.04802 0.11344
|
|
196 10F-1 -0.18039 0.15134 0.16980 -0.01681 -0.14211
|
|
197 10F+2 0.03574 -0.02658 -0.03672 -0.03766 -0.05037
|
|
198 10F-2 -0.01623 0.27931 -0.12469 -0.11122 0.06381
|
|
199 10F+3 -0.00878 -0.14082 0.13446 0.01990 -0.09972
|
|
200 10F-3 0.05808 0.12915 -0.05307 -0.13918 -0.05780
|
|
201 6 H 1S 0.02624 0.02099 0.05491 0.01862 0.20563
|
|
202 2S 0.06087 0.01058 -0.19521 -0.31038 -0.86304
|
|
203 3S -0.40062 0.45496 -0.86957 -0.22695 -1.73605
|
|
204 4S -0.00640 0.20483 -0.19096 -0.10256 -0.16478
|
|
205 5PX 0.00279 -0.04012 0.03561 0.10263 0.08168
|
|
206 5PY -0.11200 -0.32694 0.10475 0.02876 -0.13902
|
|
207 5PZ 0.05454 0.07296 -0.00032 -0.14541 -0.08150
|
|
208 6PX 0.00592 -0.09510 -0.06423 -0.01144 0.04441
|
|
209 6PY 0.13712 0.47582 -0.19800 0.16434 0.39518
|
|
210 6PZ -0.00938 0.10811 -0.21248 -0.10510 -0.23177
|
|
211 7PX 0.13249 -0.41160 -0.32544 0.00841 0.38839
|
|
212 7PY 0.12791 -0.17371 -0.18440 0.54355 0.16803
|
|
213 7PZ 0.11699 0.40519 -0.78260 -0.34205 -0.65770
|
|
214 8D 0 -0.03385 0.07940 0.45969 0.13773 0.10293
|
|
215 8D+1 -0.01206 0.24034 0.20631 0.11439 -0.26642
|
|
216 8D-1 0.07651 0.19539 0.05219 0.09269 0.24634
|
|
217 8D+2 0.01121 0.07133 0.16991 -0.22189 -0.57842
|
|
218 8D-2 0.05699 0.15649 0.33749 0.48319 0.31769
|
|
219 9D 0 0.14713 0.12035 -0.65707 -0.22966 -0.10605
|
|
220 9D+1 0.01090 -0.41508 -0.15807 -0.01827 0.33571
|
|
221 9D-1 -0.14688 -0.22015 0.00830 0.15951 -0.12382
|
|
222 9D+2 0.02899 0.03818 -0.12305 0.16377 0.57145
|
|
223 9D-2 -0.10066 0.11791 0.04193 -0.53630 -0.31961
|
|
224 10F 0 0.00921 -0.03036 -0.08223 -0.05133 0.04363
|
|
225 10F+1 -0.01689 -0.11769 0.09183 -0.04802 0.11344
|
|
226 10F-1 -0.18039 -0.15134 0.16980 0.01681 -0.14211
|
|
227 10F+2 -0.03574 -0.02658 0.03672 -0.03766 0.05037
|
|
228 10F-2 0.01623 0.27931 0.12469 -0.11122 -0.06381
|
|
229 10F+3 -0.00878 0.14082 0.13446 -0.01990 -0.09972
|
|
230 10F-3 0.05808 -0.12915 -0.05307 0.13918 -0.05780
|
|
176 177 178 179 180
|
|
V V V V V
|
|
Eigenvalues -- 8.67879 8.72024 8.74611 8.76912 8.85610
|
|
1 1 C 1S 0.04105 0.00000 0.00000 0.06074 0.01134
|
|
2 2S -0.06406 0.00000 0.00000 -0.08892 -0.06564
|
|
3 3S -1.52604 0.00000 0.00000 -1.36125 -1.46050
|
|
4 4S 6.43188 0.00000 0.00000 4.04384 5.30703
|
|
5 5S 1.59011 0.00000 0.00000 0.62849 0.52797
|
|
6 6PX -0.21556 0.00000 0.00000 0.03492 0.13832
|
|
7 6PY -0.40956 0.00000 0.00000 -0.19529 0.18612
|
|
8 6PZ 0.00000 -0.05857 -0.01678 0.00000 0.00000
|
|
9 7PX 0.65864 0.00000 0.00000 -0.09756 -0.42586
|
|
10 7PY 0.75697 0.00000 0.00000 -0.00370 -0.77841
|
|
11 7PZ 0.00000 0.16103 0.00249 0.00000 0.00000
|
|
12 8PX 0.04437 0.00000 0.00000 -0.24557 -1.82154
|
|
13 8PY 2.54017 0.00000 0.00000 2.76285 0.72336
|
|
14 8PZ 0.00000 0.01595 0.20118 0.00000 0.00000
|
|
15 9PX -0.06142 0.00000 0.00000 0.01387 -0.45071
|
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51 15G-2 0.20042 0.00000 0.00000 0.11996 0.02348
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58 3S -0.26172 0.00000 0.00000 -0.62322 -0.02571
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59 4S 0.77244 0.00000 0.00000 1.41597 -0.53919
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61 6PX -0.07577 0.00000 0.00000 0.03511 -0.01388
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62 6PY 0.03878 0.00000 0.00000 0.04520 0.11748
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68 8PY 1.05400 0.00000 0.00000 1.70594 -0.13357
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69 8PZ 0.00000 0.52239 0.54285 0.00000 0.00000
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70 9PX 0.20051 0.00000 0.00000 -0.03551 -0.09986
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83 12D 0 -0.13003 0.00000 0.00000 -0.22099 -0.00488
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86 12D+2 -0.19538 0.00000 0.00000 0.02149 -0.13996
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89 13F+1 -0.03192 0.00000 0.00000 -0.01915 0.03201
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92 13F-2 0.00000 -0.00479 0.03112 0.00000 0.00000
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94 13F-3 -0.01080 0.00000 0.00000 0.02648 0.02474
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95 14F 0 0.00000 -0.07255 -0.18820 0.00000 0.00000
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96 14F+1 -0.06498 0.00000 0.00000 -0.04458 0.02213
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97 14F-1 -0.11573 0.00000 0.00000 -0.10431 -0.03189
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98 14F+2 0.00000 -0.15683 0.32766 0.00000 0.00000
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99 14F-2 0.00000 0.08305 -0.07972 0.00000 0.00000
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100 14F+3 -0.00954 0.00000 0.00000 0.34858 -0.11393
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101 14F-3 0.01549 0.00000 0.00000 0.02525 -0.10151
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102 15G 0 -0.03497 0.00000 0.00000 0.03840 -0.01784
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103 15G+1 0.00000 -0.06200 -0.04885 0.00000 0.00000
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104 15G-1 0.00000 0.03085 -0.02452 0.00000 0.00000
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105 15G+2 -0.03386 0.00000 0.00000 -0.00185 0.08263
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106 15G-2 0.01996 0.00000 0.00000 -0.01588 0.03432
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107 15G+3 0.00000 0.02651 0.04615 0.00000 0.00000
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108 15G-3 0.00000 0.02150 -0.03689 0.00000 0.00000
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109 15G+4 0.04989 0.00000 0.00000 0.09071 -0.10615
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110 15G-4 0.01757 0.00000 0.00000 0.00364 0.00316
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111 3 H 1S 0.20163 0.00000 0.00000 0.13575 0.43553
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112 2S -0.72386 0.00000 0.00000 -0.46090 -1.89131
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113 3S -2.19766 0.00000 0.00000 -1.49295 -3.49374
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114 4S -0.16328 0.00000 0.00000 -0.13094 -0.40983
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115 5PX 0.04084 0.00000 0.00000 -0.14324 -0.04105
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116 5PY 0.02798 0.00000 0.00000 -0.17522 -0.18092
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117 5PZ 0.00000 0.54347 -0.00580 0.00000 0.00000
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118 6PX -0.31154 0.00000 0.00000 0.09097 -0.91846
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119 6PY 0.01795 0.00000 0.00000 0.42809 0.47215
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120 6PZ 0.00000 -1.08702 -0.06332 0.00000 0.00000
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121 7PX -0.73438 0.00000 0.00000 -0.70620 -1.22988
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122 7PY -0.00827 0.00000 0.00000 -0.21298 1.30683
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123 7PZ 0.00000 -0.59012 0.69663 0.00000 0.00000
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124 8D 0 -0.58905 0.00000 0.00000 0.67748 -0.13247
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125 8D+1 0.00000 0.13027 -0.46065 0.00000 0.00000
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126 8D-1 0.00000 -0.61167 -0.32407 0.00000 0.00000
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127 8D+2 -0.04022 0.00000 0.00000 0.58533 -0.08827
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128 8D-2 0.20463 0.00000 0.00000 -0.24719 -0.59684
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129 9D 0 0.48867 0.00000 0.00000 -0.66594 0.23287
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130 9D+1 0.00000 -0.54179 0.60309 0.00000 0.00000
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131 9D-1 0.00000 0.76347 0.16564 0.00000 0.00000
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132 9D+2 0.06897 0.00000 0.00000 -0.39416 0.02845
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133 9D-2 -0.26413 0.00000 0.00000 0.20734 0.99963
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134 10F 0 0.00000 0.06517 -0.11265 0.00000 0.00000
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135 10F+1 0.03250 0.00000 0.00000 -0.24889 -0.14378
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136 10F-1 -0.03570 0.00000 0.00000 0.09478 -0.13924
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137 10F+2 0.00000 0.10776 0.19032 0.00000 0.00000
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138 10F-2 0.00000 0.28934 -0.15496 0.00000 0.00000
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139 10F+3 0.06587 0.00000 0.00000 -0.03493 0.25254
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140 10F-3 -0.19810 0.00000 0.00000 -0.05150 0.25614
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141 4 H 1S -0.00861 0.00000 0.00000 -0.00847 -0.00092
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142 2S 0.19989 0.00000 0.00000 -0.07316 -0.13574
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143 3S -1.12073 0.00000 0.00000 -0.76321 1.48164
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144 4S 0.09870 0.00000 0.00000 0.10142 0.12651
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145 5PX -0.05412 0.00000 0.00000 0.07094 0.08239
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146 5PY 0.37246 0.00000 0.00000 0.40626 -0.23351
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147 5PZ 0.00000 0.04384 0.58164 0.00000 0.00000
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148 6PX 0.10224 0.00000 0.00000 -0.02182 -0.23895
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149 6PY -0.64432 0.00000 0.00000 -0.81968 0.48246
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150 6PZ 0.00000 -0.05515 -1.07199 0.00000 0.00000
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151 7PX 0.29993 0.00000 0.00000 0.17250 -0.52760
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152 7PY -0.47048 0.00000 0.00000 -0.41579 0.76355
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153 7PZ 0.00000 -0.06941 -0.26469 0.00000 0.00000
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154 8D 0 -0.12383 0.00000 0.00000 -0.04856 0.13386
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155 8D+1 0.00000 -0.14171 0.13357 0.00000 0.00000
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156 8D-1 0.00000 0.07561 0.16924 0.00000 0.00000
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157 8D+2 0.06361 0.00000 0.00000 -0.11568 0.23764
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158 8D-2 -0.06954 0.00000 0.00000 -0.02188 0.16967
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159 9D 0 0.22841 0.00000 0.00000 0.12087 -0.30785
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160 9D+1 0.00000 0.13469 0.56009 0.00000 0.00000
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161 9D-1 0.00000 -0.11381 -0.43118 0.00000 0.00000
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162 9D+2 0.11078 0.00000 0.00000 0.38576 -0.26654
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163 9D-2 0.47327 0.00000 0.00000 0.56748 -0.60856
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164 10F 0 0.00000 0.05671 0.26459 0.00000 0.00000
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165 10F+1 -0.05142 0.00000 0.00000 -0.02560 0.09673
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166 10F-1 0.08555 0.00000 0.00000 0.11220 -0.11875
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167 10F+2 0.00000 0.04584 -0.16002 0.00000 0.00000
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168 10F-2 0.00000 0.06854 0.25934 0.00000 0.00000
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169 10F+3 -0.19838 0.00000 0.00000 -0.26810 0.13166
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170 10F-3 -0.14797 0.00000 0.00000 -0.16069 0.11542
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171 5 H 1S 0.26227 -0.01649 0.09404 0.24388 0.09461
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|
172 2S -1.18301 0.09339 -0.40076 -0.94201 -0.45668
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173 3S -2.22847 0.29370 -0.67113 -1.68966 -0.43236
|
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174 4S -0.29824 0.07432 -0.10970 -0.16667 0.02407
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175 5PX 0.13782 0.22607 0.35212 -0.16353 0.26492
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176 5PY -0.02579 -0.11486 0.13442 0.07027 -0.31338
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177 5PZ 0.15102 -0.02382 -0.31419 0.09559 0.02083
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178 6PX 0.09781 -0.48142 -0.61672 0.53311 -0.44327
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179 6PY 0.39740 0.19708 -0.14861 0.03295 0.54929
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180 6PZ 0.34752 0.03169 0.76835 0.14492 0.06219
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181 7PX 0.43374 0.25489 -0.33856 0.75775 -0.38611
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182 7PY 0.50899 -0.29066 0.44693 0.59322 0.18874
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183 7PZ 1.05386 -0.06243 0.25531 0.13790 0.23043
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184 8D 0 0.03788 -0.06298 -0.00499 -0.11847 0.12651
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185 8D+1 0.21159 -0.14091 0.14317 0.20660 -0.42698
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186 8D-1 0.41871 0.26289 0.18283 0.16678 0.28839
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187 8D+2 0.10791 0.57937 -0.36563 0.13884 0.07381
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188 8D-2 -0.30034 -0.14816 -0.43949 0.16885 0.16418
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189 9D 0 -0.16480 0.05488 -0.26376 0.33262 -0.07903
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190 9D+1 -0.28486 0.09961 0.01911 -0.21947 0.69811
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191 9D-1 -0.55378 -0.15751 -0.30508 -0.11251 -0.40288
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192 9D+2 -0.01754 -0.43158 0.40549 -0.25709 0.13424
|
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193 9D-2 0.30126 0.13998 0.48948 -0.33243 -0.19535
|
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194 10F 0 0.02490 -0.08680 -0.08294 -0.03677 -0.01942
|
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195 10F+1 0.02148 0.04155 0.00881 -0.22126 -0.29418
|
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196 10F-1 0.09057 -0.06495 0.08354 -0.13967 0.06995
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197 10F+2 0.00313 0.09215 -0.02969 0.02211 -0.08966
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198 10F-2 -0.18617 -0.01622 -0.04991 0.05401 0.06068
|
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199 10F+3 0.10622 0.07542 0.08491 0.02515 -0.02740
|
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200 10F-3 -0.11414 0.06933 -0.09320 0.10919 -0.01547
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201 6 H 1S 0.26227 0.01649 -0.09404 0.24388 0.09461
|
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202 2S -1.18301 -0.09339 0.40076 -0.94201 -0.45668
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203 3S -2.22847 -0.29370 0.67113 -1.68966 -0.43236
|
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204 4S -0.29824 -0.07432 0.10970 -0.16667 0.02407
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205 5PX 0.13782 -0.22607 -0.35212 -0.16353 0.26492
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206 5PY -0.02579 0.11486 -0.13442 0.07027 -0.31338
|
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207 5PZ -0.15102 -0.02382 -0.31419 -0.09559 -0.02083
|
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208 6PX 0.09781 0.48142 0.61672 0.53311 -0.44327
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209 6PY 0.39740 -0.19708 0.14861 0.03295 0.54929
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210 6PZ -0.34752 0.03169 0.76835 -0.14492 -0.06219
|
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211 7PX 0.43374 -0.25489 0.33856 0.75775 -0.38611
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212 7PY 0.50899 0.29066 -0.44693 0.59322 0.18874
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213 7PZ -1.05386 -0.06243 0.25531 -0.13790 -0.23043
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214 8D 0 0.03788 0.06298 0.00499 -0.11847 0.12651
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215 8D+1 -0.21159 -0.14091 0.14317 -0.20660 0.42698
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216 8D-1 -0.41871 0.26289 0.18283 -0.16678 -0.28839
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|
217 8D+2 0.10791 -0.57937 0.36563 0.13884 0.07381
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218 8D-2 -0.30034 0.14816 0.43949 0.16885 0.16418
|
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219 9D 0 -0.16480 -0.05488 0.26376 0.33262 -0.07903
|
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220 9D+1 0.28486 0.09961 0.01911 0.21947 -0.69811
|
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221 9D-1 0.55378 -0.15751 -0.30508 0.11251 0.40288
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222 9D+2 -0.01754 0.43158 -0.40549 -0.25709 0.13424
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223 9D-2 0.30126 -0.13998 -0.48948 -0.33243 -0.19535
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224 10F 0 -0.02490 -0.08680 -0.08294 0.03677 0.01942
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225 10F+1 0.02148 -0.04155 -0.00881 -0.22126 -0.29418
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226 10F-1 0.09057 0.06495 -0.08354 -0.13967 0.06995
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227 10F+2 -0.00313 0.09215 -0.02969 -0.02211 0.08966
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228 10F-2 0.18617 -0.01622 -0.04991 -0.05401 -0.06068
|
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229 10F+3 0.10622 -0.07542 -0.08491 0.02515 -0.02740
|
|
230 10F-3 -0.11414 -0.06933 0.09320 0.10919 -0.01547
|
|
181 182 183 184 185
|
|
V V V V V
|
|
Eigenvalues -- 8.88474 8.94119 8.97561 8.99659 9.15716
|
|
1 1 C 1S 0.00000 -0.00557 0.00000 0.02691 0.00000
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2 2S 0.00000 -0.01052 0.00000 -0.04993 0.00000
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3 3S 0.00000 -0.45138 0.00000 -0.50360 0.00000
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4 4S 0.00000 1.48267 0.00000 0.49987 0.00000
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5 5S 0.00000 0.11154 0.00000 -0.35929 0.00000
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6 6PX 0.00000 -0.38407 0.00000 -0.09393 0.00000
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7 6PY 0.00000 0.11185 0.00000 -0.08260 0.00000
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8 6PZ -0.38748 0.00000 -0.21580 0.00000 0.01871
|
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9 7PX 0.00000 1.03120 0.00000 0.16795 0.00000
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10 7PY 0.00000 -0.25297 0.00000 0.06017 0.00000
|
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11 7PZ 0.99304 0.00000 0.37510 0.00000 -0.27014
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12 8PX 0.00000 5.41773 0.00000 0.34692 0.00000
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13 8PY 0.00000 -0.72314 0.00000 0.41959 0.00000
|
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14 8PZ 4.26149 0.00000 4.79307 0.00000 -0.14456
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15 9PX 0.00000 0.93857 0.00000 0.02919 0.00000
|
|
16 9PY 0.00000 0.03423 0.00000 0.14748 0.00000
|
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17 9PZ 0.69312 0.00000 0.62903 0.00000 -0.22363
|
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18 10D 0 0.00000 -0.51676 0.00000 -0.17177 0.00000
|
|
19 10D+1 -0.50753 0.00000 -0.52780 0.00000 -0.12367
|
|
20 10D-1 -0.40141 0.00000 -0.37381 0.00000 -0.21827
|
|
21 10D+2 0.00000 0.36545 0.00000 0.01715 0.00000
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|
22 10D-2 0.00000 -0.40493 0.00000 -0.13249 0.00000
|
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23 11D 0 0.00000 1.93098 0.00000 0.23006 0.00000
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24 11D+1 1.60913 0.00000 1.71999 0.00000 0.13360
|
|
25 11D-1 1.29617 0.00000 1.04066 0.00000 1.18698
|
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26 11D+2 0.00000 -1.03927 0.00000 -0.36790 0.00000
|
|
27 11D-2 0.00000 1.12943 0.00000 0.52104 0.00000
|
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28 12D 0 0.00000 1.74683 0.00000 0.10260 0.00000
|
|
29 12D+1 0.79447 0.00000 1.74364 0.00000 -0.93224
|
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30 12D-1 1.12806 0.00000 0.73871 0.00000 1.01718
|
|
31 12D+2 0.00000 -0.96478 0.00000 -0.03683 0.00000
|
|
32 12D-2 0.00000 0.84440 0.00000 0.55873 0.00000
|
|
33 13F 0 -0.21474 0.00000 0.16865 0.00000 -0.03849
|
|
34 13F+1 0.00000 -0.00108 0.00000 -0.16270 0.00000
|
|
35 13F-1 0.00000 0.00576 0.00000 0.01108 0.00000
|
|
36 13F+2 0.00700 0.00000 -0.07373 0.00000 -0.20938
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37 13F-2 0.02259 0.00000 -0.07081 0.00000 0.09047
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38 13F+3 0.00000 -0.04505 0.00000 -0.13015 0.00000
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39 13F-3 0.00000 0.03510 0.00000 0.00299 0.00000
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40 14F 0 0.55832 0.00000 -0.01559 0.00000 -0.46785
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41 14F+1 0.00000 0.39955 0.00000 0.07773 0.00000
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42 14F-1 0.00000 0.79674 0.00000 0.30677 0.00000
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43 14F+2 0.19855 0.00000 -0.12767 0.00000 -0.83876
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44 14F-2 0.76458 0.00000 0.69586 0.00000 0.32845
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45 14F+3 0.00000 0.70206 0.00000 -0.17472 0.00000
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46 14F-3 0.00000 -0.38817 0.00000 -0.28914 0.00000
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47 15G 0 0.00000 -0.26082 0.00000 0.02288 0.00000
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48 15G+1 0.25854 0.00000 0.11238 0.00000 -0.23286
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|
49 15G-1 -0.05227 0.00000 0.05483 0.00000 0.10130
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50 15G+2 0.00000 0.15851 0.00000 -0.03538 0.00000
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51 15G-2 0.00000 0.01837 0.00000 -0.00872 0.00000
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52 15G+3 -0.22080 0.00000 -0.01878 0.00000 0.25225
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53 15G-3 -0.08671 0.00000 -0.04474 0.00000 0.13948
|
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54 15G+4 0.00000 -0.01932 0.00000 -0.02259 0.00000
|
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55 15G-4 0.00000 -0.08863 0.00000 0.08586 0.00000
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56 2 O 1S 0.00000 -0.00347 0.00000 0.00638 0.00000
|
|
57 2S 0.00000 0.00918 0.00000 -0.11602 0.00000
|
|
58 3S 0.00000 0.17205 0.00000 -0.61761 0.00000
|
|
59 4S 0.00000 -0.55188 0.00000 -2.21232 0.00000
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|
60 5S 0.00000 -1.64025 0.00000 -1.81768 0.00000
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61 6PX 0.00000 -0.04317 0.00000 0.16707 0.00000
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|
62 6PY 0.00000 0.01742 0.00000 -0.04989 0.00000
|
|
63 6PZ 0.11640 0.00000 -0.15039 0.00000 -0.05806
|
|
64 7PX 0.00000 -0.06995 0.00000 -0.94101 0.00000
|
|
65 7PY 0.00000 0.12577 0.00000 0.30764 0.00000
|
|
66 7PZ -0.23862 0.00000 0.23595 0.00000 0.04444
|
|
67 8PX 0.00000 -0.19914 0.00000 -0.74744 0.00000
|
|
68 8PY 0.00000 -1.08956 0.00000 0.09471 0.00000
|
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69 8PZ 1.36346 0.00000 -1.48133 0.00000 -0.09099
|
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70 9PX 0.00000 -0.46879 0.00000 -0.74799 0.00000
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71 9PY 0.00000 -0.26728 0.00000 0.24463 0.00000
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72 9PZ 0.05378 0.00000 0.02019 0.00000 0.23144
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73 10D 0 0.00000 -0.00546 0.00000 -0.01239 0.00000
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74 10D+1 0.01410 0.00000 -0.01743 0.00000 0.02197
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75 10D-1 0.03054 0.00000 0.01357 0.00000 0.00057
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76 10D+2 0.00000 0.03161 0.00000 0.03488 0.00000
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77 10D-2 0.00000 0.02465 0.00000 -0.02221 0.00000
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78 11D 0 0.00000 0.04880 0.00000 0.08607 0.00000
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79 11D+1 0.47129 0.00000 -0.61010 0.00000 0.01890
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80 11D-1 -0.09197 0.00000 0.23282 0.00000 -0.06585
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81 11D+2 0.00000 -0.26116 0.00000 -0.10609 0.00000
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82 11D-2 0.00000 -0.16431 0.00000 0.06434 0.00000
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83 12D 0 0.00000 0.18935 0.00000 -0.05161 0.00000
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84 12D+1 0.55763 0.00000 -0.81677 0.00000 0.07644
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85 12D-1 0.05110 0.00000 0.13843 0.00000 0.00124
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86 12D+2 0.00000 -0.09474 0.00000 0.01774 0.00000
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87 12D-2 0.00000 -0.06954 0.00000 -0.29147 0.00000
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88 13F 0 0.06051 0.00000 -0.03697 0.00000 0.03173
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89 13F+1 0.00000 0.01746 0.00000 0.14167 0.00000
|
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90 13F-1 0.00000 -0.00569 0.00000 -0.04857 0.00000
|
|
91 13F+2 -0.02007 0.00000 0.08654 0.00000 -0.01366
|
|
92 13F-2 0.04869 0.00000 -0.05687 0.00000 -0.00727
|
|
93 13F+3 0.00000 0.05194 0.00000 -0.09750 0.00000
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|
94 13F-3 0.00000 0.02197 0.00000 0.14402 0.00000
|
|
95 14F 0 -0.45421 0.00000 0.47940 0.00000 0.03110
|
|
96 14F+1 0.00000 0.00544 0.00000 -0.21213 0.00000
|
|
97 14F-1 0.00000 0.12669 0.00000 0.12012 0.00000
|
|
98 14F+2 0.20457 0.00000 -0.50471 0.00000 0.06687
|
|
99 14F-2 -0.28086 0.00000 0.36353 0.00000 0.08826
|
|
100 14F+3 0.00000 -0.47344 0.00000 0.21592 0.00000
|
|
101 14F-3 0.00000 -0.14936 0.00000 -0.37448 0.00000
|
|
102 15G 0 0.00000 -0.12716 0.00000 -0.05118 0.00000
|
|
103 15G+1 -0.01952 0.00000 -0.05778 0.00000 0.27188
|
|
104 15G-1 0.07563 0.00000 0.05044 0.00000 0.15894
|
|
105 15G+2 0.00000 -0.03466 0.00000 0.21727 0.00000
|
|
106 15G-2 0.00000 0.06299 0.00000 -0.16946 0.00000
|
|
107 15G+3 -0.07204 0.00000 -0.02006 0.00000 0.22522
|
|
108 15G-3 0.08154 0.00000 0.06417 0.00000 -0.11763
|
|
109 15G+4 0.00000 0.01923 0.00000 -0.14732 0.00000
|
|
110 15G-4 0.00000 0.01603 0.00000 0.16567 0.00000
|
|
111 3 H 1S 0.00000 -0.55994 0.00000 -0.09870 0.00000
|
|
112 2S 0.00000 1.97641 0.00000 0.42773 0.00000
|
|
113 3S 0.00000 5.88667 0.00000 0.52767 0.00000
|
|
114 4S 0.00000 0.59199 0.00000 -0.00019 0.00000
|
|
115 5PX 0.00000 -0.08354 0.00000 -0.06839 0.00000
|
|
116 5PY 0.00000 -0.06143 0.00000 -0.12996 0.00000
|
|
117 5PZ -0.24445 0.00000 -0.19067 0.00000 -0.19814
|
|
118 6PX 0.00000 1.20966 0.00000 0.37804 0.00000
|
|
119 6PY 0.00000 -0.28659 0.00000 0.18044 0.00000
|
|
120 6PZ 0.39694 0.00000 0.38461 0.00000 0.43725
|
|
121 7PX 0.00000 2.37796 0.00000 0.31032 0.00000
|
|
122 7PY 0.00000 -0.67663 0.00000 0.38139 0.00000
|
|
123 7PZ -0.11155 0.00000 0.54330 0.00000 -0.36873
|
|
124 8D 0 0.00000 0.18182 0.00000 -0.06430 0.00000
|
|
125 8D+1 -0.05163 0.00000 -0.21792 0.00000 0.03250
|
|
126 8D-1 0.26912 0.00000 0.13041 0.00000 -0.17000
|
|
127 8D+2 0.00000 -0.44649 0.00000 -0.20822 0.00000
|
|
128 8D-2 0.00000 0.17887 0.00000 -0.20707 0.00000
|
|
129 9D 0 0.00000 -0.47171 0.00000 0.01817 0.00000
|
|
130 9D+1 0.10516 0.00000 0.52467 0.00000 0.16173
|
|
131 9D-1 -0.07215 0.00000 -0.19087 0.00000 -0.22386
|
|
132 9D+2 0.00000 0.74477 0.00000 0.44904 0.00000
|
|
133 9D-2 0.00000 -0.34619 0.00000 0.27600 0.00000
|
|
134 10F 0 0.06376 0.00000 -0.05110 0.00000 -0.08997
|
|
135 10F+1 0.00000 -0.10474 0.00000 -0.00841 0.00000
|
|
136 10F-1 0.00000 -0.04781 0.00000 -0.03584 0.00000
|
|
137 10F+2 -0.02043 0.00000 0.13814 0.00000 0.02829
|
|
138 10F-2 0.12090 0.00000 -0.11524 0.00000 -0.34298
|
|
139 10F+3 0.00000 -0.01536 0.00000 0.12859 0.00000
|
|
140 10F-3 0.00000 0.06321 0.00000 0.00060 0.00000
|
|
141 4 H 1S 0.00000 0.04356 0.00000 -0.28988 0.00000
|
|
142 2S 0.00000 -0.02216 0.00000 -0.44606 0.00000
|
|
143 3S 0.00000 1.28638 0.00000 4.13304 0.00000
|
|
144 4S 0.00000 -0.00867 0.00000 0.13669 0.00000
|
|
145 5PX 0.00000 -0.09594 0.00000 0.93211 0.00000
|
|
146 5PY 0.00000 -0.44402 0.00000 -0.25917 0.00000
|
|
147 5PZ 0.69178 0.00000 -0.99649 0.00000 -0.03100
|
|
148 6PX 0.00000 0.07842 0.00000 -1.48062 0.00000
|
|
149 6PY 0.00000 0.90732 0.00000 0.51539 0.00000
|
|
150 6PZ -1.36226 0.00000 1.96943 0.00000 0.02596
|
|
151 7PX 0.00000 -0.34884 0.00000 -1.93380 0.00000
|
|
152 7PY 0.00000 0.40849 0.00000 0.96733 0.00000
|
|
153 7PZ -0.12667 0.00000 0.10010 0.00000 0.05818
|
|
154 8D 0 0.00000 0.05265 0.00000 0.39343 0.00000
|
|
155 8D+1 0.22666 0.00000 -0.32402 0.00000 0.01132
|
|
156 8D-1 -0.25192 0.00000 0.18578 0.00000 -0.20567
|
|
157 8D+2 0.00000 0.05083 0.00000 -0.36517 0.00000
|
|
158 8D-2 0.00000 -0.11417 0.00000 0.37493 0.00000
|
|
159 9D 0 0.00000 -0.11913 0.00000 -1.00476 0.00000
|
|
160 9D+1 0.69627 0.00000 -0.95397 0.00000 -0.01841
|
|
161 9D-1 -0.03806 0.00000 0.23763 0.00000 0.16000
|
|
162 9D+2 0.00000 -0.30019 0.00000 1.07970 0.00000
|
|
163 9D-2 0.00000 -0.54032 0.00000 -1.06585 0.00000
|
|
164 10F 0 0.31420 0.00000 -0.40606 0.00000 -0.07807
|
|
165 10F+1 0.00000 0.02497 0.00000 0.48192 0.00000
|
|
166 10F-1 0.00000 -0.13659 0.00000 -0.16488 0.00000
|
|
167 10F+2 -0.40014 0.00000 0.47601 0.00000 -0.06260
|
|
168 10F-2 0.17567 0.00000 -0.34048 0.00000 0.06696
|
|
169 10F+3 0.00000 0.27406 0.00000 -0.28036 0.00000
|
|
170 10F-3 0.00000 0.29082 0.00000 0.45228 0.00000
|
|
171 5 H 1S 0.43130 0.34765 0.45182 0.05763 0.08692
|
|
172 2S -1.55531 -1.33064 -1.51638 -0.32229 -0.36043
|
|
173 3S -3.87889 -2.99649 -4.25184 -0.29605 0.16485
|
|
174 4S -0.45083 -0.30514 -0.32108 -0.00783 0.07840
|
|
175 5PX 0.07291 -0.13844 -0.05038 -0.13088 -0.14927
|
|
176 5PY -0.00630 -0.25504 -0.02227 0.21466 0.58960
|
|
177 5PZ -0.01272 0.14666 -0.08272 0.00880 -0.13920
|
|
178 6PX 0.35093 0.53448 0.37926 0.27973 0.27318
|
|
179 6PY 0.39048 0.65957 0.29286 -0.28608 -0.90351
|
|
180 6PZ 0.74100 0.33202 0.79988 0.05836 0.41536
|
|
181 7PX 0.81786 0.76861 0.58641 0.06637 0.45481
|
|
182 7PY 0.57907 0.77359 0.78404 -0.18750 -0.86544
|
|
183 7PZ 1.48477 0.77610 1.40806 0.18427 0.14153
|
|
184 8D 0 0.34242 -0.12334 0.09561 0.03992 0.18332
|
|
185 8D+1 0.01151 0.12078 0.26472 0.16141 0.27598
|
|
186 8D-1 0.24286 0.24629 0.23504 -0.05037 -0.42268
|
|
187 8D+2 0.17677 0.02340 -0.02026 0.05919 0.33016
|
|
188 8D-2 0.19613 0.37424 -0.05001 -0.11521 -0.13371
|
|
189 9D 0 -0.55508 0.20786 -0.18929 -0.07019 -0.43565
|
|
190 9D+1 -0.28581 -0.32927 -0.42583 -0.21215 -0.42968
|
|
191 9D-1 -0.34160 -0.54010 -0.34207 0.26856 0.72144
|
|
192 9D+2 -0.06547 0.02238 0.07502 -0.17721 -0.70470
|
|
193 9D-2 -0.32150 -0.38575 -0.02698 0.14511 0.41496
|
|
194 10F 0 0.11330 -0.12855 -0.15912 0.06769 0.12634
|
|
195 10F+1 0.05532 -0.02004 0.00525 0.03480 0.06231
|
|
196 10F-1 -0.05703 0.07605 -0.05558 -0.15176 -0.04045
|
|
197 10F+2 -0.04915 -0.10600 0.00366 0.10521 0.30479
|
|
198 10F-2 -0.01153 0.03339 -0.03937 -0.09278 -0.21031
|
|
199 10F+3 -0.09921 -0.00075 -0.02626 0.08550 0.21339
|
|
200 10F-3 -0.01866 -0.05437 -0.04588 0.00167 -0.00304
|
|
201 6 H 1S -0.43130 0.34765 -0.45182 0.05763 -0.08692
|
|
202 2S 1.55531 -1.33064 1.51638 -0.32229 0.36043
|
|
203 3S 3.87889 -2.99649 4.25184 -0.29605 -0.16485
|
|
204 4S 0.45083 -0.30514 0.32108 -0.00783 -0.07840
|
|
205 5PX -0.07291 -0.13844 0.05038 -0.13088 0.14927
|
|
206 5PY 0.00630 -0.25504 0.02227 0.21466 -0.58960
|
|
207 5PZ -0.01272 -0.14666 -0.08272 -0.00880 -0.13920
|
|
208 6PX -0.35093 0.53448 -0.37926 0.27973 -0.27318
|
|
209 6PY -0.39048 0.65957 -0.29286 -0.28608 0.90351
|
|
210 6PZ 0.74100 -0.33202 0.79988 -0.05836 0.41536
|
|
211 7PX -0.81786 0.76861 -0.58641 0.06637 -0.45481
|
|
212 7PY -0.57907 0.77359 -0.78404 -0.18750 0.86544
|
|
213 7PZ 1.48477 -0.77610 1.40806 -0.18427 0.14153
|
|
214 8D 0 -0.34242 -0.12334 -0.09561 0.03992 -0.18332
|
|
215 8D+1 0.01151 -0.12078 0.26472 -0.16141 0.27598
|
|
216 8D-1 0.24286 -0.24629 0.23504 0.05037 -0.42268
|
|
217 8D+2 -0.17677 0.02340 0.02026 0.05919 -0.33016
|
|
218 8D-2 -0.19613 0.37424 0.05001 -0.11521 0.13371
|
|
219 9D 0 0.55508 0.20786 0.18929 -0.07019 0.43565
|
|
220 9D+1 -0.28581 0.32927 -0.42583 0.21215 -0.42968
|
|
221 9D-1 -0.34160 0.54010 -0.34207 -0.26856 0.72144
|
|
222 9D+2 0.06547 0.02238 -0.07502 -0.17721 0.70470
|
|
223 9D-2 0.32150 -0.38575 0.02698 0.14511 -0.41496
|
|
224 10F 0 0.11330 0.12855 -0.15912 -0.06769 0.12634
|
|
225 10F+1 -0.05532 -0.02004 -0.00525 0.03480 -0.06231
|
|
226 10F-1 0.05703 0.07605 0.05558 -0.15176 0.04045
|
|
227 10F+2 -0.04915 0.10600 0.00366 -0.10521 0.30479
|
|
228 10F-2 -0.01153 -0.03339 -0.03937 0.09278 -0.21031
|
|
229 10F+3 0.09921 -0.00075 0.02626 0.08550 -0.21339
|
|
230 10F-3 0.01866 -0.05437 0.04588 0.00167 0.00304
|
|
186 187 188 189 190
|
|
V V V V V
|
|
Eigenvalues -- 9.17056 9.22380 9.25590 9.30351 9.33570
|
|
1 1 C 1S 0.04791 0.04675 0.00000 -0.04987 0.00000
|
|
2 2S -0.11099 -0.09217 0.00000 0.03531 0.00000
|
|
3 3S -1.56326 -1.23009 0.00000 0.45853 0.00000
|
|
4 4S 3.31141 1.88278 0.00000 0.55110 0.00000
|
|
5 5S -0.25391 0.02444 0.00000 0.23191 0.00000
|
|
6 6PX -0.00715 -0.06615 0.00000 -0.18270 0.00000
|
|
7 6PY 0.00736 -0.07322 0.00000 0.14363 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.04910 0.00000 -0.21954
|
|
9 7PX -0.27606 0.08505 0.00000 0.19237 0.00000
|
|
10 7PY -0.41475 -0.06344 0.00000 -0.30077 0.00000
|
|
11 7PZ 0.00000 0.00000 0.05505 0.00000 -0.21541
|
|
12 8PX 1.78009 0.79619 0.00000 2.21359 0.00000
|
|
13 8PY 3.63287 1.30509 0.00000 0.66982 0.00000
|
|
14 8PZ 0.00000 0.00000 0.27497 0.00000 4.91076
|
|
15 9PX 0.02506 0.15565 0.00000 0.33571 0.00000
|
|
16 9PY 0.46273 0.16304 0.00000 0.11650 0.00000
|
|
17 9PZ 0.00000 0.00000 0.09374 0.00000 0.56183
|
|
18 10D 0 -0.31670 -0.01143 0.00000 -0.11897 0.00000
|
|
19 10D+1 0.00000 0.00000 0.01274 0.00000 -0.38137
|
|
20 10D-1 0.00000 0.00000 0.02994 0.00000 -0.42744
|
|
21 10D+2 -0.08539 -0.19853 0.00000 0.12435 0.00000
|
|
22 10D-2 -0.18311 0.12498 0.00000 -0.00839 0.00000
|
|
23 11D 0 0.18872 -0.55356 0.00000 0.11861 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.12907 0.00000 0.04202
|
|
25 11D-1 0.00000 0.00000 -0.28025 0.00000 0.39157
|
|
26 11D+2 -0.34929 0.30742 0.00000 0.00584 0.00000
|
|
27 11D-2 0.24336 -1.08511 0.00000 -0.58897 0.00000
|
|
28 12D 0 0.61208 0.34507 0.00000 0.66495 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.08873 0.00000 0.30124
|
|
30 12D-1 0.00000 0.00000 -0.04400 0.00000 0.96480
|
|
31 12D+2 -0.11737 0.20692 0.00000 -0.24997 0.00000
|
|
32 12D-2 1.40496 -0.72812 0.00000 -0.06369 0.00000
|
|
33 13F 0 0.00000 0.00000 0.57135 0.00000 0.11152
|
|
34 13F+1 -0.16713 -0.09403 0.00000 0.19012 0.00000
|
|
35 13F-1 0.00645 -0.15806 0.00000 -0.08595 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.38161 0.00000 0.31566
|
|
37 13F-2 0.00000 0.00000 -0.09692 0.00000 -0.27670
|
|
38 13F+3 -0.12354 0.24222 0.00000 0.06767 0.00000
|
|
39 13F-3 -0.19119 0.14577 0.00000 0.20102 0.00000
|
|
40 14F 0 0.00000 0.00000 1.10968 0.00000 -0.03192
|
|
41 14F+1 0.10082 0.47232 0.00000 -0.19657 0.00000
|
|
42 14F-1 0.16909 -0.41994 0.00000 -0.36126 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.51351 0.00000 0.41176
|
|
44 14F-2 0.00000 0.00000 -0.32238 0.00000 -0.43599
|
|
45 14F+3 0.04173 0.30292 0.00000 0.48245 0.00000
|
|
46 14F-3 0.55936 0.62195 0.00000 0.54715 0.00000
|
|
47 15G 0 0.09320 0.08120 0.00000 -0.13713 0.00000
|
|
48 15G+1 0.00000 0.00000 0.02322 0.00000 -0.14929
|
|
49 15G-1 0.00000 0.00000 0.07375 0.00000 0.15044
|
|
50 15G+2 -0.01035 -0.05278 0.00000 0.17846 0.00000
|
|
51 15G-2 0.00723 0.08998 0.00000 -0.01529 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.02549 0.00000 0.44478
|
|
53 15G-3 0.00000 0.00000 -0.02895 0.00000 0.27124
|
|
54 15G+4 -0.03572 -0.23459 0.00000 0.20822 0.00000
|
|
55 15G-4 -0.14894 0.12184 0.00000 0.04923 0.00000
|
|
56 2 O 1S 0.01770 -0.00413 0.00000 0.00964 0.00000
|
|
57 2S -0.02305 -0.02149 0.00000 -0.05260 0.00000
|
|
58 3S -0.18907 -0.20473 0.00000 -0.45142 0.00000
|
|
59 4S 0.74618 -0.00509 0.00000 -0.08264 0.00000
|
|
60 5S 0.53466 0.27109 0.00000 0.46509 0.00000
|
|
61 6PX -0.08847 0.06983 0.00000 0.18455 0.00000
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|
62 6PY -0.03238 -0.04394 0.00000 0.04608 0.00000
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63 6PZ 0.00000 0.00000 0.10044 0.00000 0.06097
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64 7PX 0.19669 -0.13025 0.00000 -0.43950 0.00000
|
|
65 7PY -0.08191 0.17103 0.00000 -0.05085 0.00000
|
|
66 7PZ 0.00000 0.00000 -0.12812 0.00000 -0.06137
|
|
67 8PX -0.16783 -0.45998 0.00000 0.78424 0.00000
|
|
68 8PY -0.28582 -1.18310 0.00000 0.78847 0.00000
|
|
69 8PZ 0.00000 0.00000 0.44085 0.00000 0.24480
|
|
70 9PX -0.02983 -0.42156 0.00000 0.14077 0.00000
|
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71 9PY -0.14060 0.14399 0.00000 -0.08892 0.00000
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72 9PZ 0.00000 0.00000 -0.09156 0.00000 -0.03179
|
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73 10D 0 -0.02222 -0.00428 0.00000 -0.00322 0.00000
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74 10D+1 0.00000 0.00000 0.00686 0.00000 0.02021
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75 10D-1 0.00000 0.00000 -0.01551 0.00000 -0.02160
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76 10D+2 -0.00538 -0.00017 0.00000 0.04878 0.00000
|
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77 10D-2 0.01699 -0.05212 0.00000 -0.00508 0.00000
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78 11D 0 0.05584 -0.05039 0.00000 0.00578 0.00000
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79 11D+1 0.00000 0.00000 0.17457 0.00000 0.14547
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80 11D-1 0.00000 0.00000 -0.05829 0.00000 -0.05759
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81 11D+2 -0.20156 -0.34456 0.00000 0.39573 0.00000
|
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82 11D-2 -0.05634 -0.45946 0.00000 0.33949 0.00000
|
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83 12D 0 0.04389 -0.11088 0.00000 -0.34663 0.00000
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84 12D+1 0.00000 0.00000 0.13404 0.00000 0.09666
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85 12D-1 0.00000 0.00000 -0.12420 0.00000 -0.09273
|
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86 12D+2 -0.32261 -0.30769 0.00000 0.99197 0.00000
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87 12D-2 -0.52417 -1.11228 0.00000 0.15929 0.00000
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88 13F 0 0.00000 0.00000 0.00316 0.00000 0.01789
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89 13F+1 -0.02457 -0.00387 0.00000 0.04472 0.00000
|
|
90 13F-1 0.03209 -0.01894 0.00000 -0.01006 0.00000
|
|
91 13F+2 0.00000 0.00000 -0.00808 0.00000 -0.01675
|
|
92 13F-2 0.00000 0.00000 0.00260 0.00000 -0.02637
|
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93 13F+3 0.03268 0.05120 0.00000 -0.11892 0.00000
|
|
94 13F-3 -0.04016 0.07969 0.00000 0.01710 0.00000
|
|
95 14F 0 0.00000 0.00000 -0.18213 0.00000 -0.07097
|
|
96 14F+1 0.11645 -0.02108 0.00000 -0.16679 0.00000
|
|
97 14F-1 0.05549 0.16661 0.00000 -0.16470 0.00000
|
|
98 14F+2 0.00000 0.00000 0.14881 0.00000 0.16975
|
|
99 14F-2 0.00000 0.00000 -0.24681 0.00000 -0.06751
|
|
100 14F+3 -0.25379 -0.31782 0.00000 0.84058 0.00000
|
|
101 14F-3 -0.07867 -0.54870 0.00000 0.34096 0.00000
|
|
102 15G 0 0.08385 0.05418 0.00000 -0.22849 0.00000
|
|
103 15G+1 0.00000 0.00000 0.06628 0.00000 0.12709
|
|
104 15G-1 0.00000 0.00000 0.05563 0.00000 0.10848
|
|
105 15G+2 0.22306 0.01388 0.00000 0.02978 0.00000
|
|
106 15G-2 0.14316 -0.14931 0.00000 0.24694 0.00000
|
|
107 15G+3 0.00000 0.00000 -0.07794 0.00000 0.11516
|
|
108 15G-3 0.00000 0.00000 -0.01123 0.00000 -0.05691
|
|
109 15G+4 -0.07730 -0.05575 0.00000 -0.01624 0.00000
|
|
110 15G-4 -0.05023 0.03194 0.00000 -0.11652 0.00000
|
|
111 3 H 1S -0.06783 0.12418 0.00000 -0.03797 0.00000
|
|
112 2S -0.11087 -0.79088 0.00000 0.20352 0.00000
|
|
113 3S 1.06091 -0.55124 0.00000 1.28387 0.00000
|
|
114 4S -0.01848 -0.00966 0.00000 0.12716 0.00000
|
|
115 5PX 0.01901 0.15267 0.00000 0.25590 0.00000
|
|
116 5PY 0.36661 0.72595 0.00000 0.61024 0.00000
|
|
117 5PZ 0.00000 0.00000 -0.56630 0.00000 0.72850
|
|
118 6PX -0.08143 -0.62064 0.00000 -0.35990 0.00000
|
|
119 6PY -0.64159 -1.18219 0.00000 -0.98744 0.00000
|
|
120 6PZ 0.00000 0.00000 0.94039 0.00000 -1.05213
|
|
121 7PX 0.24494 -0.50621 0.00000 0.18501 0.00000
|
|
122 7PY -0.05301 -0.70673 0.00000 -0.68604 0.00000
|
|
123 7PZ 0.00000 0.00000 0.35989 0.00000 -0.90047
|
|
124 8D 0 -0.00097 0.10286 0.00000 0.09340 0.00000
|
|
125 8D+1 0.00000 0.00000 -0.36536 0.00000 0.60489
|
|
126 8D-1 0.00000 0.00000 0.00272 0.00000 -0.19871
|
|
127 8D+2 0.09496 0.39326 0.00000 0.21412 0.00000
|
|
128 8D-2 0.11966 0.24431 0.00000 0.43053 0.00000
|
|
129 9D 0 -0.10948 0.04936 0.00000 -0.13798 0.00000
|
|
130 9D+1 0.00000 0.00000 0.90474 0.00000 -1.26080
|
|
131 9D-1 0.00000 0.00000 -0.29685 0.00000 0.06394
|
|
132 9D+2 -0.18423 -0.79809 0.00000 -0.71794 0.00000
|
|
133 9D-2 -0.32854 -1.06015 0.00000 -0.72723 0.00000
|
|
134 10F 0 0.00000 0.00000 -0.37587 0.00000 0.20538
|
|
135 10F+1 -0.07938 0.08113 0.00000 -0.01269 0.00000
|
|
136 10F-1 0.03185 0.07795 0.00000 0.10797 0.00000
|
|
137 10F+2 0.00000 0.00000 0.23561 0.00000 -0.51683
|
|
138 10F-2 0.00000 0.00000 -0.21822 0.00000 -0.06426
|
|
139 10F+3 -0.07119 -0.34037 0.00000 -0.40160 0.00000
|
|
140 10F-3 -0.02736 -0.50917 0.00000 -0.01674 0.00000
|
|
141 4 H 1S 0.14589 -0.07862 0.00000 0.11565 0.00000
|
|
142 2S -0.22722 -0.34119 0.00000 -1.19232 0.00000
|
|
143 3S 0.55574 0.48854 0.00000 0.40409 0.00000
|
|
144 4S 0.04152 0.03535 0.00000 -0.05218 0.00000
|
|
145 5PX -0.16769 -0.01496 0.00000 0.51096 0.00000
|
|
146 5PY -0.38679 -0.94270 0.00000 0.56232 0.00000
|
|
147 5PZ 0.00000 0.00000 0.22637 0.00000 0.17727
|
|
148 6PX 0.26482 0.34373 0.00000 -0.47261 0.00000
|
|
149 6PY 0.75404 1.83635 0.00000 -1.53083 0.00000
|
|
150 6PZ 0.00000 0.00000 -0.52692 0.00000 -0.37381
|
|
151 7PX 0.30470 -0.12957 0.00000 -0.41567 0.00000
|
|
152 7PY 0.86152 0.26883 0.00000 0.10805 0.00000
|
|
153 7PZ 0.00000 0.00000 -0.00668 0.00000 -0.06310
|
|
154 8D 0 0.10267 0.01988 0.00000 0.18368 0.00000
|
|
155 8D+1 0.00000 0.00000 0.16287 0.00000 0.10538
|
|
156 8D-1 0.00000 0.00000 -0.05207 0.00000 0.06764
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157 8D+2 0.55923 -0.28638 0.00000 0.10487 0.00000
|
|
158 8D-2 -0.06579 -0.09253 0.00000 0.50624 0.00000
|
|
159 9D 0 -0.11033 -0.14144 0.00000 -0.37777 0.00000
|
|
160 9D+1 0.00000 0.00000 0.24646 0.00000 0.16967
|
|
161 9D-1 0.00000 0.00000 0.02987 0.00000 -0.17265
|
|
162 9D+2 -1.03043 -0.39711 0.00000 0.65306 0.00000
|
|
163 9D-2 -0.40557 -0.97250 0.00000 0.32800 0.00000
|
|
164 10F 0 0.00000 0.00000 0.09837 0.00000 0.09742
|
|
165 10F+1 -0.03951 0.02831 0.00000 0.21492 0.00000
|
|
166 10F-1 -0.17129 -0.14174 0.00000 -0.00585 0.00000
|
|
167 10F+2 0.00000 0.00000 -0.21902 0.00000 -0.05793
|
|
168 10F-2 0.00000 0.00000 -0.01182 0.00000 0.10443
|
|
169 10F+3 0.27639 0.47562 0.00000 -0.43428 0.00000
|
|
170 10F-3 -0.03218 0.38980 0.00000 -0.29443 0.00000
|
|
171 5 H 1S 0.23595 -0.00640 -0.03122 0.06003 0.23668
|
|
172 2S -0.87118 -0.11581 0.11422 0.06590 -0.64282
|
|
173 3S -1.78942 -0.37684 -0.01391 -1.29683 -2.64014
|
|
174 4S -0.03250 -0.03425 -0.04096 -0.10636 -0.18704
|
|
175 5PX -0.00023 0.34571 -0.55553 0.20894 -0.07576
|
|
176 5PY 0.34357 -0.11058 -0.18474 -0.20405 -0.30873
|
|
177 5PZ -0.07330 -0.03005 0.42320 -0.11042 0.21044
|
|
178 6PX 0.08585 -0.58535 0.93653 -0.39015 0.11870
|
|
179 6PY -0.37006 0.20459 0.31549 0.37714 0.64945
|
|
180 6PZ 0.26759 -0.00180 -0.75856 0.20927 -0.13895
|
|
181 7PX 0.31303 -0.13919 0.48369 0.07783 0.61010
|
|
182 7PY -0.50243 0.27843 0.14487 0.44827 0.45909
|
|
183 7PZ 0.78644 0.01524 -0.33194 0.32350 0.46052
|
|
184 8D 0 0.46807 0.06987 -0.38987 0.00531 -0.18831
|
|
185 8D+1 0.08895 -0.08312 0.17661 -0.12315 0.23706
|
|
186 8D-1 -0.29672 0.16164 0.05631 -0.00417 -0.02760
|
|
187 8D+2 0.28221 -0.18274 0.15938 -0.09019 -0.12551
|
|
188 8D-2 0.05489 -0.07740 0.08216 0.09924 0.07050
|
|
189 9D 0 -0.47531 -0.06674 0.99108 -0.07729 0.60582
|
|
190 9D+1 -0.00278 0.45519 -0.45580 0.34113 0.10112
|
|
191 9D-1 0.67430 -0.18793 0.03911 -0.35380 -0.26135
|
|
192 9D+2 -0.43925 0.34594 -0.33711 0.28528 0.09636
|
|
193 9D-2 0.00948 0.16596 -0.54513 -0.09092 -0.09349
|
|
194 10F 0 0.11327 0.09896 -0.41061 -0.00490 -0.30813
|
|
195 10F+1 -0.11291 -0.19788 -0.04887 -0.14110 -0.39141
|
|
196 10F-1 -0.27193 0.05127 -0.21947 0.19837 0.03616
|
|
197 10F+2 0.16814 -0.09558 0.21136 -0.19068 -0.14671
|
|
198 10F-2 -0.14608 -0.11779 0.25176 -0.02524 -0.10615
|
|
199 10F+3 0.03309 -0.07170 -0.08396 -0.07747 0.08508
|
|
200 10F-3 0.06587 -0.10578 0.18791 -0.05579 0.05377
|
|
201 6 H 1S 0.23595 -0.00640 0.03122 0.06003 -0.23668
|
|
202 2S -0.87118 -0.11581 -0.11422 0.06590 0.64282
|
|
203 3S -1.78942 -0.37684 0.01391 -1.29683 2.64014
|
|
204 4S -0.03250 -0.03425 0.04096 -0.10636 0.18704
|
|
205 5PX -0.00023 0.34571 0.55553 0.20894 0.07576
|
|
206 5PY 0.34357 -0.11058 0.18474 -0.20405 0.30873
|
|
207 5PZ 0.07330 0.03005 0.42320 0.11042 0.21044
|
|
208 6PX 0.08585 -0.58535 -0.93653 -0.39015 -0.11870
|
|
209 6PY -0.37006 0.20459 -0.31549 0.37714 -0.64945
|
|
210 6PZ -0.26759 0.00180 -0.75856 -0.20927 -0.13895
|
|
211 7PX 0.31303 -0.13919 -0.48369 0.07783 -0.61010
|
|
212 7PY -0.50243 0.27843 -0.14487 0.44827 -0.45909
|
|
213 7PZ -0.78644 -0.01524 -0.33194 -0.32350 0.46052
|
|
214 8D 0 0.46807 0.06987 0.38987 0.00531 0.18831
|
|
215 8D+1 -0.08895 0.08312 0.17661 0.12315 0.23706
|
|
216 8D-1 0.29672 -0.16164 0.05631 0.00417 -0.02760
|
|
217 8D+2 0.28221 -0.18274 -0.15938 -0.09019 0.12551
|
|
218 8D-2 0.05489 -0.07740 -0.08216 0.09924 -0.07050
|
|
219 9D 0 -0.47531 -0.06674 -0.99108 -0.07729 -0.60582
|
|
220 9D+1 0.00278 -0.45519 -0.45580 -0.34113 0.10112
|
|
221 9D-1 -0.67430 0.18793 0.03911 0.35380 -0.26135
|
|
222 9D+2 -0.43925 0.34594 0.33711 0.28528 -0.09636
|
|
223 9D-2 0.00948 0.16596 0.54513 -0.09092 0.09349
|
|
224 10F 0 -0.11327 -0.09896 -0.41061 0.00490 -0.30813
|
|
225 10F+1 -0.11291 -0.19788 0.04887 -0.14110 0.39141
|
|
226 10F-1 -0.27193 0.05127 0.21947 0.19837 -0.03616
|
|
227 10F+2 -0.16814 0.09558 0.21136 0.19068 -0.14671
|
|
228 10F-2 0.14608 0.11779 0.25176 0.02524 -0.10615
|
|
229 10F+3 0.03309 -0.07170 0.08396 -0.07747 -0.08508
|
|
230 10F-3 0.06587 -0.10578 -0.18791 -0.05579 -0.05377
|
|
191 192 193 194 195
|
|
V V V V V
|
|
Eigenvalues -- 9.41646 9.82525 9.86657 10.03396 10.11219
|
|
1 1 C 1S -0.00520 0.00000 0.01259 -0.03718 0.00621
|
|
2 2S 0.06140 0.00000 0.04150 -0.03418 -0.01688
|
|
3 3S 0.94155 0.00000 0.65131 -0.96538 -0.11602
|
|
4 4S -2.35927 0.00000 -1.43289 3.90155 -0.27745
|
|
5 5S -0.00238 0.00000 -0.32381 0.60817 -0.28135
|
|
6 6PX -0.15932 0.00000 0.07656 0.05792 0.31290
|
|
7 6PY -0.07812 0.00000 0.11982 -0.16009 -0.23988
|
|
8 6PZ 0.00000 0.02881 0.00000 0.00000 0.00000
|
|
9 7PX -0.41025 0.00000 0.28191 -0.16748 -0.05705
|
|
10 7PY 0.31203 0.00000 -0.08711 0.38632 0.44539
|
|
11 7PZ 0.00000 -0.48764 0.00000 0.00000 0.00000
|
|
12 8PX 5.33327 0.00000 -1.46596 0.27151 -2.17291
|
|
13 8PY -1.01469 0.00000 -0.61150 0.78533 0.52344
|
|
14 8PZ 0.00000 1.29577 0.00000 0.00000 0.00000
|
|
15 9PX 0.49511 0.00000 -0.12600 0.00973 -0.04171
|
|
16 9PY -0.19965 0.00000 0.00728 0.00980 -0.00277
|
|
17 9PZ 0.00000 -0.02938 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.37846 0.00000 0.12187 0.24273 -0.10353
|
|
19 10D+1 0.00000 -0.03324 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.38514 0.00000 0.00000 0.00000
|
|
21 10D+2 0.39475 0.00000 -0.18979 0.17033 0.16097
|
|
22 10D-2 -0.51184 0.00000 0.27332 -0.13738 0.19620
|
|
23 11D 0 0.44058 0.00000 0.66000 -1.81955 1.38420
|
|
24 11D+1 0.00000 -0.86939 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 1.56990 0.00000 0.00000 0.00000
|
|
26 11D+2 -0.19214 0.00000 0.96838 -1.31194 -1.77768
|
|
27 11D-2 1.39754 0.00000 -0.74239 0.99181 -1.71783
|
|
28 12D 0 -0.04222 0.00000 -0.15363 -0.49113 0.21615
|
|
29 12D+1 0.00000 -0.37436 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.91516 0.00000 0.00000 0.00000
|
|
31 12D+2 -0.47386 0.00000 0.24581 -0.16271 -0.09903
|
|
32 12D-2 1.55555 0.00000 -0.54159 0.87182 -0.67676
|
|
33 13F 0 0.00000 -0.10696 0.00000 0.00000 0.00000
|
|
34 13F+1 0.14642 0.00000 0.14458 -0.39476 -0.13838
|
|
35 13F-1 -0.22013 0.00000 -0.13361 0.33904 0.15483
|
|
36 13F+2 0.00000 -0.26956 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.06616 0.00000 0.00000 0.00000
|
|
38 13F+3 0.18160 0.00000 -0.11832 -0.34360 0.30818
|
|
39 13F-3 0.15000 0.00000 -0.24004 0.15502 0.13641
|
|
40 14F 0 0.00000 -0.20327 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.17201 0.00000 0.25479 -0.52650 -0.11836
|
|
42 14F-1 -0.10959 0.00000 -0.22631 0.50027 0.30477
|
|
43 14F+2 0.00000 -0.69762 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.12663 0.00000 0.00000 0.00000
|
|
45 14F+3 -0.28523 0.00000 0.06027 -0.49198 0.98211
|
|
46 14F-3 -0.38350 0.00000 -0.37975 0.50533 0.22215
|
|
47 15G 0 0.52449 0.00000 0.48346 0.07469 0.42928
|
|
48 15G+1 0.00000 -0.17560 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.00532 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.04378 0.00000 0.04541 -0.35351 -0.36926
|
|
51 15G-2 0.04093 0.00000 -0.03212 0.19190 -0.00276
|
|
52 15G+3 0.00000 0.18746 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.03744 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.27583 0.00000 -0.10363 -0.21151 -0.32985
|
|
55 15G-4 0.12089 0.00000 0.28274 -0.00521 -0.47190
|
|
56 2 O 1S 0.00122 0.00000 0.00680 -0.01402 0.00125
|
|
57 2S 0.00598 0.00000 -0.06237 0.04830 -0.02937
|
|
58 3S 0.06573 0.00000 -0.85836 0.39747 -0.74848
|
|
59 4S 0.05617 0.00000 2.04448 -0.37481 2.49918
|
|
60 5S -0.24719 0.00000 1.94162 -0.85317 2.77760
|
|
61 6PX -0.06232 0.00000 0.21857 0.08772 0.33699
|
|
62 6PY 0.01609 0.00000 -0.06937 -0.02560 -0.03287
|
|
63 6PZ 0.00000 -0.14462 0.00000 0.00000 0.00000
|
|
64 7PX 0.11311 0.00000 -0.34404 -0.07049 -0.55328
|
|
65 7PY -0.06314 0.00000 0.09337 0.23642 0.07271
|
|
66 7PZ 0.00000 0.12370 0.00000 0.00000 0.00000
|
|
67 8PX -0.13737 0.00000 1.50941 0.52755 3.47094
|
|
68 8PY 0.60083 0.00000 -0.46577 -1.77735 -0.93258
|
|
69 8PZ 0.00000 0.11134 0.00000 0.00000 0.00000
|
|
70 9PX 0.26035 0.00000 0.20755 0.23706 0.89283
|
|
71 9PY -0.10007 0.00000 0.13105 -0.61902 -0.11102
|
|
72 9PZ 0.00000 0.22895 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00251 0.00000 -0.02687 0.08456 -0.01001
|
|
74 10D+1 0.00000 0.02766 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.02479 0.00000 0.00000 0.00000
|
|
76 10D+2 -0.03139 0.00000 -0.07518 0.08534 0.04010
|
|
77 10D-2 0.01048 0.00000 -0.10436 -0.02797 0.05841
|
|
78 11D 0 0.02779 0.00000 -0.18509 -0.07931 -0.27353
|
|
79 11D+1 0.00000 0.04726 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 -0.05789 0.00000 0.00000 0.00000
|
|
81 11D+2 0.02201 0.00000 0.05855 0.12305 0.41767
|
|
82 11D-2 0.12909 0.00000 -0.29828 -0.18901 -0.18900
|
|
83 12D 0 -0.05413 0.00000 -0.51118 0.41237 -0.61364
|
|
84 12D+1 0.00000 0.23892 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.10888 0.00000 0.00000 0.00000
|
|
86 12D+2 -0.18031 0.00000 -0.15275 0.66570 1.09265
|
|
87 12D-2 0.35095 0.00000 -1.01323 -0.25286 -0.07798
|
|
88 13F 0 0.00000 -0.05958 0.00000 0.00000 0.00000
|
|
89 13F+1 -0.02019 0.00000 0.06680 0.04554 -0.00382
|
|
90 13F-1 -0.03004 0.00000 0.01627 0.14357 -0.00040
|
|
91 13F+2 0.00000 -0.04302 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.11635 0.00000 0.00000 0.00000
|
|
93 13F+3 0.01111 0.00000 0.09832 0.01615 -0.01350
|
|
94 13F-3 -0.02162 0.00000 0.01067 0.00931 0.05094
|
|
95 14F 0 0.00000 -0.11682 0.00000 0.00000 0.00000
|
|
96 14F+1 -0.02063 0.00000 -0.14001 -0.00173 -0.42127
|
|
97 14F-1 -0.04017 0.00000 0.13045 0.27214 0.10171
|
|
98 14F+2 0.00000 0.05868 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.10275 0.00000 0.00000 0.00000
|
|
100 14F+3 -0.06732 0.00000 0.02680 0.01079 0.15804
|
|
101 14F-3 0.11322 0.00000 -0.75210 0.00726 -0.13672
|
|
102 15G 0 0.11558 0.00000 -0.18396 -0.45758 0.26364
|
|
103 15G+1 0.00000 -0.50575 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 -0.45555 0.00000 0.00000 0.00000
|
|
105 15G+2 0.03818 0.00000 0.19913 -0.36094 -0.20498
|
|
106 15G-2 0.00138 0.00000 0.71224 0.21093 0.07878
|
|
107 15G+3 0.00000 -0.34402 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.20770 0.00000 0.00000 0.00000
|
|
109 15G+4 0.01394 0.00000 0.13241 0.04620 0.05726
|
|
110 15G-4 0.08211 0.00000 0.08750 -0.05357 -0.03798
|
|
111 3 H 1S -0.44356 0.00000 0.03542 0.08514 -0.15997
|
|
112 2S 1.55342 0.00000 -0.25898 -0.29996 0.14237
|
|
113 3S 4.18680 0.00000 -0.91536 -0.39551 -0.47823
|
|
114 4S 0.24077 0.00000 -0.03400 -0.00909 0.11259
|
|
115 5PX -0.04694 0.00000 -0.18995 0.05735 -0.12820
|
|
116 5PY -0.29733 0.00000 -0.19066 -0.07257 0.78403
|
|
117 5PZ 0.00000 0.26773 0.00000 0.00000 0.00000
|
|
118 6PX 0.64354 0.00000 0.12129 -0.23904 -0.09359
|
|
119 6PY 0.32585 0.00000 0.38459 0.11124 -1.90082
|
|
120 6PZ 0.00000 -0.34042 0.00000 0.00000 0.00000
|
|
121 7PX 1.53366 0.00000 -0.25281 -0.09157 -0.15287
|
|
122 7PY 0.16361 0.00000 0.18077 0.26442 -0.56798
|
|
123 7PZ 0.00000 -0.41853 0.00000 0.00000 0.00000
|
|
124 8D 0 0.23108 0.00000 0.03116 0.10683 0.11456
|
|
125 8D+1 0.00000 0.16644 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 -0.06678 0.00000 0.00000 0.00000
|
|
127 8D+2 -0.19369 0.00000 -0.00255 -0.03546 -0.38655
|
|
128 8D-2 -0.27012 0.00000 0.00108 -0.06481 -0.23736
|
|
129 9D 0 0.15052 0.00000 0.15412 -0.04319 -0.23666
|
|
130 9D+1 0.00000 -0.47113 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 -0.16782 0.00000 0.00000 0.00000
|
|
132 9D+2 0.19041 0.00000 0.35389 -0.00138 -0.28001
|
|
133 9D-2 0.49631 0.00000 0.13763 0.11561 -1.17846
|
|
134 10F 0 0.00000 0.12294 0.00000 0.00000 0.00000
|
|
135 10F+1 0.43029 0.00000 0.10314 0.02716 -0.05476
|
|
136 10F-1 -0.19060 0.00000 -0.05791 -0.05537 0.12100
|
|
137 10F+2 0.00000 -0.21071 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 -0.22137 0.00000 0.00000 0.00000
|
|
139 10F+3 -0.15358 0.00000 0.32644 0.01724 -0.47454
|
|
140 10F-3 0.18254 0.00000 -0.10191 -0.00368 -0.54820
|
|
141 4 H 1S -0.03356 0.00000 0.20652 0.16280 0.63251
|
|
142 2S 0.51893 0.00000 -1.58593 -0.73392 -2.88408
|
|
143 3S -0.43523 0.00000 -1.62078 -0.25805 -3.04301
|
|
144 4S -0.06261 0.00000 -0.01145 -0.11100 -0.08243
|
|
145 5PX -0.08737 0.00000 0.03303 -0.05415 -0.15116
|
|
146 5PY 0.38212 0.00000 -0.28187 -0.12356 0.14411
|
|
147 5PZ 0.00000 0.07267 0.00000 0.00000 0.00000
|
|
148 6PX -0.10420 0.00000 1.10969 0.49268 1.80441
|
|
149 6PY -0.50926 0.00000 0.55236 0.11357 -0.91591
|
|
150 6PZ 0.00000 -0.18907 0.00000 0.00000 0.00000
|
|
151 7PX 0.09360 0.00000 0.67121 0.23245 1.05393
|
|
152 7PY -0.19470 0.00000 -0.15642 0.19690 -0.44828
|
|
153 7PZ 0.00000 -0.06805 0.00000 0.00000 0.00000
|
|
154 8D 0 -0.11693 0.00000 -0.00113 0.06358 0.26912
|
|
155 8D+1 0.00000 0.00698 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00000 -0.11615 0.00000 0.00000 0.00000
|
|
157 8D+2 -0.05712 0.00000 -0.39710 -0.03500 -0.06958
|
|
158 8D-2 -0.12017 0.00000 -0.11601 0.04065 0.17053
|
|
159 9D 0 0.24936 0.00000 0.13301 -0.01937 0.23905
|
|
160 9D+1 0.00000 0.11927 0.00000 0.00000 0.00000
|
|
161 9D-1 0.00000 -0.02983 0.00000 0.00000 0.00000
|
|
162 9D+2 0.29616 0.00000 -0.27216 -0.32238 -0.28197
|
|
163 9D-2 0.34819 0.00000 -0.21710 -0.08642 0.38331
|
|
164 10F 0 0.00000 0.14301 0.00000 0.00000 0.00000
|
|
165 10F+1 -0.10024 0.00000 -0.02687 -0.01887 -0.19668
|
|
166 10F-1 0.12870 0.00000 -0.18873 -0.03015 0.08829
|
|
167 10F+2 0.00000 0.06058 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.09338 0.00000 0.00000 0.00000
|
|
169 10F+3 -0.21253 0.00000 0.17609 0.16507 -0.08269
|
|
170 10F-3 0.01932 0.00000 0.07200 -0.02826 -0.05947
|
|
171 5 H 1S 0.10812 0.09296 -0.02693 0.11584 -0.00392
|
|
172 2S -0.26150 -0.34957 0.26948 -0.24880 0.13125
|
|
173 3S -1.22914 -0.46724 0.69780 -0.78717 0.37099
|
|
174 4S -0.07682 0.03198 0.04194 -0.01918 0.01041
|
|
175 5PX 0.38354 -0.30758 -0.11941 0.00483 -0.54981
|
|
176 5PY -0.04868 0.47619 -0.31744 0.58829 -0.04724
|
|
177 5PZ -0.19243 0.03458 0.06059 -0.39590 0.22548
|
|
178 6PX -0.37906 0.60605 0.17712 0.10752 1.24223
|
|
179 6PY 0.14128 -0.92207 0.69518 -1.32028 0.03216
|
|
180 6PZ 0.34138 0.07994 -0.37088 0.80278 -0.65857
|
|
181 7PX -0.48403 0.42276 0.03969 -0.06518 0.41530
|
|
182 7PY 0.03465 -0.42647 0.14163 -0.50881 0.09778
|
|
183 7PZ 0.77164 0.05192 -0.28011 0.57543 -0.36402
|
|
184 8D 0 0.35273 -0.09583 0.12066 -0.02214 0.14146
|
|
185 8D+1 -0.12365 0.06576 0.14258 -0.15458 -0.09684
|
|
186 8D-1 0.04639 -0.05685 -0.00659 0.14136 0.19374
|
|
187 8D+2 -0.26621 -0.00913 0.05159 -0.11588 -0.08015
|
|
188 8D-2 -0.24817 0.04075 -0.19490 0.02388 -0.12922
|
|
189 9D 0 -0.57924 0.06898 0.29799 -0.79598 0.66486
|
|
190 9D+1 0.39242 -0.32187 -0.17748 -0.01539 -0.52105
|
|
191 9D-1 0.00343 0.60454 -0.36902 0.64957 -0.04074
|
|
192 9D+2 0.46033 -0.52789 0.10183 -0.46326 -0.46950
|
|
193 9D-2 0.00357 0.21262 -0.19532 0.27367 -0.24474
|
|
194 10F 0 0.27426 0.01352 -0.16909 0.48539 -0.36718
|
|
195 10F+1 -0.16913 0.02233 -0.04033 0.12610 0.04705
|
|
196 10F-1 -0.12178 -0.14820 0.09538 -0.16929 -0.13727
|
|
197 10F+2 -0.20629 0.34152 -0.06081 0.35300 0.32994
|
|
198 10F-2 0.02929 -0.21523 0.21823 -0.14612 0.16380
|
|
199 10F+3 -0.22070 0.16532 -0.14719 0.17930 0.02797
|
|
200 10F-3 0.08120 0.04672 0.08988 0.12030 0.17269
|
|
201 6 H 1S 0.10812 -0.09296 -0.02693 0.11584 -0.00392
|
|
202 2S -0.26150 0.34957 0.26948 -0.24880 0.13125
|
|
203 3S -1.22914 0.46724 0.69780 -0.78717 0.37099
|
|
204 4S -0.07682 -0.03198 0.04194 -0.01918 0.01041
|
|
205 5PX 0.38354 0.30758 -0.11941 0.00483 -0.54981
|
|
206 5PY -0.04868 -0.47619 -0.31744 0.58829 -0.04724
|
|
207 5PZ 0.19243 0.03458 -0.06059 0.39590 -0.22548
|
|
208 6PX -0.37906 -0.60605 0.17712 0.10752 1.24223
|
|
209 6PY 0.14128 0.92207 0.69518 -1.32028 0.03216
|
|
210 6PZ -0.34138 0.07994 0.37088 -0.80278 0.65857
|
|
211 7PX -0.48403 -0.42276 0.03969 -0.06518 0.41530
|
|
212 7PY 0.03465 0.42647 0.14163 -0.50881 0.09778
|
|
213 7PZ -0.77164 0.05192 0.28011 -0.57543 0.36402
|
|
214 8D 0 0.35273 0.09583 0.12066 -0.02214 0.14146
|
|
215 8D+1 0.12365 0.06576 -0.14258 0.15458 0.09684
|
|
216 8D-1 -0.04639 -0.05685 0.00659 -0.14136 -0.19374
|
|
217 8D+2 -0.26621 0.00913 0.05159 -0.11588 -0.08015
|
|
218 8D-2 -0.24817 -0.04075 -0.19490 0.02388 -0.12922
|
|
219 9D 0 -0.57924 -0.06898 0.29799 -0.79598 0.66486
|
|
220 9D+1 -0.39242 -0.32187 0.17748 0.01539 0.52105
|
|
221 9D-1 -0.00343 0.60454 0.36902 -0.64957 0.04074
|
|
222 9D+2 0.46033 0.52789 0.10183 -0.46326 -0.46950
|
|
223 9D-2 0.00357 -0.21262 -0.19532 0.27367 -0.24474
|
|
224 10F 0 -0.27426 0.01352 0.16909 -0.48539 0.36718
|
|
225 10F+1 -0.16913 -0.02233 -0.04033 0.12610 0.04705
|
|
226 10F-1 -0.12178 0.14820 0.09538 -0.16929 -0.13727
|
|
227 10F+2 0.20629 0.34152 0.06081 -0.35300 -0.32994
|
|
228 10F-2 -0.02929 -0.21523 -0.21823 0.14612 -0.16380
|
|
229 10F+3 -0.22070 -0.16532 -0.14719 0.17930 0.02797
|
|
230 10F-3 0.08120 -0.04672 0.08988 0.12030 0.17269
|
|
196 197 198 199 200
|
|
V V V V V
|
|
Eigenvalues -- 10.13533 10.20522 10.29247 10.36609 10.43465
|
|
1 1 C 1S 0.00000 0.03820 0.00000 -0.02455 0.00000
|
|
2 2S 0.00000 -0.01630 0.00000 0.04018 0.00000
|
|
3 3S 0.00000 0.30500 0.00000 0.20373 0.00000
|
|
4 4S 0.00000 -2.81263 0.00000 1.43187 0.00000
|
|
5 5S 0.00000 -1.12593 0.00000 0.22660 0.00000
|
|
6 6PX 0.00000 -0.42369 0.00000 -0.13016 0.00000
|
|
7 6PY 0.00000 -0.14367 0.00000 -0.01724 0.00000
|
|
8 6PZ -0.48670 0.00000 -0.06975 0.00000 -0.26550
|
|
9 7PX 0.00000 -0.01410 0.00000 -1.44927 0.00000
|
|
10 7PY 0.00000 0.02232 0.00000 0.15886 0.00000
|
|
11 7PZ -0.09641 0.00000 -1.31338 0.00000 -0.13192
|
|
12 8PX 0.00000 0.71914 0.00000 0.35322 0.00000
|
|
13 8PY 0.00000 0.24869 0.00000 0.23812 0.00000
|
|
14 8PZ 2.25343 0.00000 0.02593 0.00000 0.34780
|
|
15 9PX 0.00000 -0.09178 0.00000 0.01249 0.00000
|
|
16 9PY 0.00000 0.05835 0.00000 0.18446 0.00000
|
|
17 9PZ 0.01800 0.00000 -0.03510 0.00000 0.09495
|
|
18 10D 0 0.00000 -0.13258 0.00000 -0.58747 0.00000
|
|
19 10D+1 -0.03907 0.00000 -0.74358 0.00000 -0.06480
|
|
20 10D-1 -0.44710 0.00000 -0.31475 0.00000 0.04680
|
|
21 10D+2 0.00000 0.06842 0.00000 0.47668 0.00000
|
|
22 10D-2 0.00000 -0.35310 0.00000 -0.13516 0.00000
|
|
23 11D 0 0.00000 -0.82796 0.00000 1.73610 0.00000
|
|
24 11D+1 -2.03593 0.00000 2.55347 0.00000 -0.25628
|
|
25 11D-1 1.61497 0.00000 -0.68315 0.00000 -0.39787
|
|
26 11D+2 0.00000 0.34430 0.00000 -1.21037 0.00000
|
|
27 11D-2 0.00000 0.92250 0.00000 -0.96236 0.00000
|
|
28 12D 0 0.00000 -0.01716 0.00000 0.90501 0.00000
|
|
29 12D+1 -0.07874 0.00000 1.04527 0.00000 -0.12957
|
|
30 12D-1 0.74703 0.00000 -0.01682 0.00000 0.14095
|
|
31 12D+2 0.00000 0.09278 0.00000 -0.51627 0.00000
|
|
32 12D-2 0.00000 0.52788 0.00000 -0.40657 0.00000
|
|
33 13F 0 -0.05595 0.00000 0.39349 0.00000 -0.11978
|
|
34 13F+1 0.00000 -0.03156 0.00000 0.00813 0.00000
|
|
35 13F-1 0.00000 -0.15695 0.00000 0.20130 0.00000
|
|
36 13F+2 -0.00051 0.00000 0.26593 0.00000 -0.03549
|
|
37 13F-2 -0.15985 0.00000 0.19483 0.00000 -0.01850
|
|
38 13F+3 0.00000 0.08273 0.00000 0.31308 0.00000
|
|
39 13F-3 0.00000 0.03238 0.00000 -0.00600 0.00000
|
|
40 14F 0 -0.25435 0.00000 0.63794 0.00000 -0.16806
|
|
41 14F+1 0.00000 0.06740 0.00000 -0.09060 0.00000
|
|
42 14F-1 0.00000 -0.29290 0.00000 0.82413 0.00000
|
|
43 14F+2 -0.22817 0.00000 0.47964 0.00000 0.13991
|
|
44 14F-2 -0.25929 0.00000 0.86683 0.00000 0.10812
|
|
45 14F+3 0.00000 0.40833 0.00000 0.48361 0.00000
|
|
46 14F-3 0.00000 -0.05237 0.00000 -0.37566 0.00000
|
|
47 15G 0 0.00000 -0.60008 0.00000 0.02534 0.00000
|
|
48 15G+1 0.69364 0.00000 0.27857 0.00000 0.28525
|
|
49 15G-1 0.25755 0.00000 0.12243 0.00000 0.49422
|
|
50 15G+2 0.00000 0.31839 0.00000 0.24158 0.00000
|
|
51 15G-2 0.00000 0.22313 0.00000 0.11556 0.00000
|
|
52 15G+3 -0.75488 0.00000 0.20757 0.00000 0.10802
|
|
53 15G-3 0.01744 0.00000 0.05950 0.00000 0.48540
|
|
54 15G+4 0.00000 -0.32447 0.00000 -0.28215 0.00000
|
|
55 15G-4 0.00000 0.17269 0.00000 0.32892 0.00000
|
|
56 2 O 1S 0.00000 0.00754 0.00000 0.00003 0.00000
|
|
57 2S 0.00000 -0.07777 0.00000 0.03129 0.00000
|
|
58 3S 0.00000 -1.51185 0.00000 0.64387 0.00000
|
|
59 4S 0.00000 4.62588 0.00000 -2.03638 0.00000
|
|
60 5S 0.00000 4.48324 0.00000 -2.22606 0.00000
|
|
61 6PX 0.00000 0.48123 0.00000 -0.18461 0.00000
|
|
62 6PY 0.00000 -0.05770 0.00000 0.02680 0.00000
|
|
63 6PZ -0.12556 0.00000 -0.01223 0.00000 0.43672
|
|
64 7PX 0.00000 -0.80363 0.00000 0.37545 0.00000
|
|
65 7PY 0.00000 0.08655 0.00000 -0.02413 0.00000
|
|
66 7PZ 0.16226 0.00000 -0.00753 0.00000 -0.49977
|
|
67 8PX 0.00000 4.87228 0.00000 -2.38015 0.00000
|
|
68 8PY 0.00000 -1.16315 0.00000 0.42614 0.00000
|
|
69 8PZ -0.25200 0.00000 0.15470 0.00000 0.10201
|
|
70 9PX 0.00000 1.15982 0.00000 -1.07047 0.00000
|
|
71 9PY 0.00000 -0.01968 0.00000 0.20216 0.00000
|
|
72 9PZ 0.07837 0.00000 0.08972 0.00000 -0.17460
|
|
73 10D 0 0.00000 -0.04276 0.00000 0.07284 0.00000
|
|
74 10D+1 -0.03038 0.00000 0.04051 0.00000 0.07416
|
|
75 10D-1 0.01567 0.00000 0.07925 0.00000 -0.15771
|
|
76 10D+2 0.00000 -0.01401 0.00000 -0.01547 0.00000
|
|
77 10D-2 0.00000 0.01280 0.00000 -0.00409 0.00000
|
|
78 11D 0 0.00000 -0.43368 0.00000 0.19747 0.00000
|
|
79 11D+1 -0.02263 0.00000 0.00345 0.00000 -0.05277
|
|
80 11D-1 -0.01658 0.00000 0.00007 0.00000 0.03144
|
|
81 11D+2 0.00000 0.45013 0.00000 -0.26717 0.00000
|
|
82 11D-2 0.00000 -0.50054 0.00000 0.21017 0.00000
|
|
83 12D 0 0.00000 -1.12547 0.00000 0.55281 0.00000
|
|
84 12D+1 -0.21107 0.00000 -0.00423 0.00000 0.18727
|
|
85 12D-1 0.04233 0.00000 0.23563 0.00000 -0.47733
|
|
86 12D+2 0.00000 1.02052 0.00000 -0.61982 0.00000
|
|
87 12D-2 0.00000 -0.83303 0.00000 0.07426 0.00000
|
|
88 13F 0 -0.00549 0.00000 -0.07645 0.00000 0.03693
|
|
89 13F+1 0.00000 -0.01157 0.00000 0.01024 0.00000
|
|
90 13F-1 0.00000 -0.03097 0.00000 0.06186 0.00000
|
|
91 13F+2 -0.05043 0.00000 -0.02453 0.00000 0.11005
|
|
92 13F-2 -0.04999 0.00000 0.03153 0.00000 0.05319
|
|
93 13F+3 0.00000 -0.03631 0.00000 0.05099 0.00000
|
|
94 13F-3 0.00000 0.09608 0.00000 -0.05963 0.00000
|
|
95 14F 0 0.06131 0.00000 -0.03260 0.00000 0.12790
|
|
96 14F+1 0.00000 -0.53382 0.00000 0.33142 0.00000
|
|
97 14F-1 0.00000 0.12824 0.00000 0.00294 0.00000
|
|
98 14F+2 -0.11862 0.00000 -0.00832 0.00000 0.31341
|
|
99 14F-2 -0.04034 0.00000 0.14088 0.00000 -0.01418
|
|
100 14F+3 0.00000 0.15964 0.00000 -0.11827 0.00000
|
|
101 14F-3 0.00000 -0.67141 0.00000 0.20730 0.00000
|
|
102 15G 0 0.00000 0.33171 0.00000 -0.33812 0.00000
|
|
103 15G+1 0.24756 0.00000 -0.09399 0.00000 -0.41365
|
|
104 15G-1 -0.06663 0.00000 -0.33779 0.00000 0.70642
|
|
105 15G+2 0.00000 -0.05350 0.00000 0.04378 0.00000
|
|
106 15G-2 0.00000 0.21607 0.00000 0.01292 0.00000
|
|
107 15G+3 0.09108 0.00000 0.11896 0.00000 -0.16848
|
|
108 15G-3 -0.18737 0.00000 0.05935 0.00000 0.28651
|
|
109 15G+4 0.00000 0.11601 0.00000 -0.00673 0.00000
|
|
110 15G-4 0.00000 -0.11258 0.00000 0.13756 0.00000
|
|
111 3 H 1S 0.00000 0.10209 0.00000 0.31167 0.00000
|
|
112 2S 0.00000 0.74694 0.00000 1.32747 0.00000
|
|
113 3S 0.00000 -0.04711 0.00000 -1.71564 0.00000
|
|
114 4S 0.00000 0.13349 0.00000 -0.03145 0.00000
|
|
115 5PX 0.00000 0.54513 0.00000 1.31162 0.00000
|
|
116 5PY 0.00000 -0.27358 0.00000 -0.04502 0.00000
|
|
117 5PZ 0.69453 0.00000 -0.64242 0.00000 0.10652
|
|
118 6PX 0.00000 -0.34880 0.00000 -1.27433 0.00000
|
|
119 6PY 0.00000 0.05948 0.00000 -0.47065 0.00000
|
|
120 6PZ -1.84300 0.00000 1.43737 0.00000 -0.38268
|
|
121 7PX 0.00000 -0.19232 0.00000 -1.22763 0.00000
|
|
122 7PY 0.00000 0.25038 0.00000 -0.08880 0.00000
|
|
123 7PZ -0.58639 0.00000 0.61032 0.00000 -0.26988
|
|
124 8D 0 0.00000 -0.23318 0.00000 -0.14847 0.00000
|
|
125 8D+1 -0.38437 0.00000 0.16880 0.00000 -0.11512
|
|
126 8D-1 0.36105 0.00000 0.02570 0.00000 0.01101
|
|
127 8D+2 0.00000 0.06464 0.00000 0.26663 0.00000
|
|
128 8D-2 0.00000 -0.32077 0.00000 -0.37146 0.00000
|
|
129 9D 0 0.00000 0.42035 0.00000 0.50454 0.00000
|
|
130 9D+1 -1.17743 0.00000 0.96962 0.00000 -0.26662
|
|
131 9D-1 0.16612 0.00000 -0.16852 0.00000 0.09536
|
|
132 9D+2 0.00000 -0.22071 0.00000 -1.25980 0.00000
|
|
133 9D-2 0.00000 0.33469 0.00000 0.10956 0.00000
|
|
134 10F 0 0.47470 0.00000 -0.33670 0.00000 0.07340
|
|
135 10F+1 0.00000 0.16217 0.00000 0.26898 0.00000
|
|
136 10F-1 0.00000 -0.00479 0.00000 -0.02400 0.00000
|
|
137 10F+2 -0.41576 0.00000 0.43278 0.00000 -0.11609
|
|
138 10F-2 0.39456 0.00000 -0.10230 0.00000 0.07317
|
|
139 10F+3 0.00000 -0.05471 0.00000 -0.49966 0.00000
|
|
140 10F-3 0.00000 0.04437 0.00000 0.05857 0.00000
|
|
141 4 H 1S 0.00000 0.92008 0.00000 -0.37509 0.00000
|
|
142 2S 0.00000 -4.41263 0.00000 2.01002 0.00000
|
|
143 3S 0.00000 -4.30541 0.00000 2.49083 0.00000
|
|
144 4S 0.00000 -0.01600 0.00000 0.15403 0.00000
|
|
145 5PX 0.00000 -0.23736 0.00000 -0.01134 0.00000
|
|
146 5PY 0.00000 -0.02901 0.00000 -0.06171 0.00000
|
|
147 5PZ -0.06336 0.00000 -0.05471 0.00000 -0.09905
|
|
148 6PX 0.00000 2.92510 0.00000 -1.19964 0.00000
|
|
149 6PY 0.00000 -0.66980 0.00000 0.60632 0.00000
|
|
150 6PZ 0.23734 0.00000 0.11732 0.00000 -0.09445
|
|
151 7PX 0.00000 1.62050 0.00000 -0.83189 0.00000
|
|
152 7PY 0.00000 -0.37547 0.00000 0.22597 0.00000
|
|
153 7PZ 0.02194 0.00000 -0.11652 0.00000 -0.05568
|
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154 8D 0 0.00000 0.30278 0.00000 -0.21113 0.00000
|
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155 8D+1 -0.04650 0.00000 -0.01507 0.00000 0.16726
|
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156 8D-1 0.09879 0.00000 -0.01776 0.00000 -0.05732
|
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157 8D+2 0.00000 -0.25629 0.00000 0.04702 0.00000
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158 8D-2 0.00000 0.15981 0.00000 -0.15000 0.00000
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159 9D 0 0.00000 0.35899 0.00000 -0.13829 0.00000
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160 9D+1 -0.09378 0.00000 -0.05311 0.00000 -0.00849
|
|
161 9D-1 0.00848 0.00000 -0.13017 0.00000 0.04488
|
|
162 9D+2 0.00000 -0.66693 0.00000 0.26418 0.00000
|
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163 9D-2 0.00000 0.19656 0.00000 -0.16592 0.00000
|
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164 10F 0 -0.05617 0.00000 -0.00219 0.00000 0.03707
|
|
165 10F+1 0.00000 -0.20009 0.00000 0.11585 0.00000
|
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166 10F-1 0.00000 -0.01144 0.00000 -0.03265 0.00000
|
|
167 10F+2 -0.03553 0.00000 0.09586 0.00000 0.07403
|
|
168 10F-2 -0.05814 0.00000 0.12321 0.00000 -0.08051
|
|
169 10F+3 0.00000 0.12714 0.00000 -0.01070 0.00000
|
|
170 10F-3 0.00000 0.01280 0.00000 0.04465 0.00000
|
|
171 5 H 1S -0.16548 -0.24114 -0.11603 0.02801 -0.18772
|
|
172 2S -0.41406 0.00382 -1.16107 -0.80544 -0.21396
|
|
173 3S -0.16173 1.16284 0.80725 0.17102 0.70847
|
|
174 4S 0.00294 0.07412 -0.04623 -0.06903 -0.06398
|
|
175 5PX -0.06727 0.49596 0.67776 -0.22304 0.24507
|
|
176 5PY 0.48930 0.28600 0.00616 0.02319 0.18675
|
|
177 5PZ 0.59248 0.27028 0.64978 0.54425 0.37029
|
|
178 6PX 0.67089 -1.07924 -0.93163 0.77186 -0.28856
|
|
179 6PY -0.80816 -0.41066 0.59639 0.23610 -0.05342
|
|
180 6PZ -0.66575 -0.08016 -0.47893 -0.66287 -0.40439
|
|
181 7PX 0.19700 -0.49450 -0.57709 0.28227 -0.11230
|
|
182 7PY -0.29689 -0.27551 0.05101 -0.01161 -0.22288
|
|
183 7PZ -0.21944 -0.30872 -0.50515 -0.47982 -0.36099
|
|
184 8D 0 -0.06103 -0.26367 -0.07385 -0.00413 -0.03782
|
|
185 8D+1 -0.36423 0.00736 -0.09932 -0.10934 -0.08647
|
|
186 8D-1 0.00228 -0.17166 -0.30215 -0.16278 -0.19823
|
|
187 8D+2 -0.07779 0.09965 0.07983 -0.03294 0.00279
|
|
188 8D-2 -0.21821 0.13934 -0.17450 -0.08084 -0.12685
|
|
189 9D 0 0.53241 -0.21466 0.35872 0.75404 0.21339
|
|
190 9D+1 -0.03590 0.55282 0.84886 -0.07956 0.30697
|
|
191 9D-1 0.69464 0.28506 0.04372 0.15045 0.16839
|
|
192 9D+2 -0.37759 0.17420 0.50363 -0.20236 -0.06007
|
|
193 9D-2 0.23852 0.33695 0.11674 -0.10941 0.12264
|
|
194 10F 0 -0.15728 0.24986 -0.04425 -0.35819 -0.00741
|
|
195 10F+1 0.01173 -0.07325 -0.34744 -0.11957 -0.14020
|
|
196 10F-1 -0.39072 0.06148 -0.05753 -0.09676 0.03742
|
|
197 10F+2 0.27189 -0.11160 -0.35610 0.10720 0.01970
|
|
198 10F-2 -0.06644 -0.23763 -0.10085 0.02982 0.01462
|
|
199 10F+3 0.07757 0.04494 -0.16780 0.05586 0.08537
|
|
200 10F-3 -0.00001 -0.17500 -0.07412 0.07787 0.04712
|
|
201 6 H 1S 0.16548 -0.24114 0.11603 0.02801 0.18772
|
|
202 2S 0.41406 0.00382 1.16107 -0.80544 0.21396
|
|
203 3S 0.16173 1.16284 -0.80725 0.17102 -0.70847
|
|
204 4S -0.00294 0.07412 0.04623 -0.06903 0.06398
|
|
205 5PX 0.06727 0.49596 -0.67776 -0.22304 -0.24507
|
|
206 5PY -0.48930 0.28600 -0.00616 0.02319 -0.18675
|
|
207 5PZ 0.59248 -0.27028 0.64978 -0.54425 0.37029
|
|
208 6PX -0.67089 -1.07924 0.93163 0.77186 0.28856
|
|
209 6PY 0.80816 -0.41066 -0.59639 0.23610 0.05342
|
|
210 6PZ -0.66575 0.08016 -0.47893 0.66287 -0.40439
|
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211 7PX -0.19700 -0.49450 0.57709 0.28227 0.11230
|
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212 7PY 0.29689 -0.27551 -0.05101 -0.01161 0.22288
|
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213 7PZ -0.21944 0.30872 -0.50515 0.47982 -0.36099
|
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214 8D 0 0.06103 -0.26367 0.07385 -0.00413 0.03782
|
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215 8D+1 -0.36423 -0.00736 -0.09932 0.10934 -0.08647
|
|
216 8D-1 0.00228 0.17166 -0.30215 0.16278 -0.19823
|
|
217 8D+2 0.07779 0.09965 -0.07983 -0.03294 -0.00279
|
|
218 8D-2 0.21821 0.13934 0.17450 -0.08084 0.12685
|
|
219 9D 0 -0.53241 -0.21466 -0.35872 0.75404 -0.21339
|
|
220 9D+1 -0.03590 -0.55282 0.84886 0.07956 0.30697
|
|
221 9D-1 0.69464 -0.28506 0.04372 -0.15045 0.16839
|
|
222 9D+2 0.37759 0.17420 -0.50363 -0.20236 0.06007
|
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223 9D-2 -0.23852 0.33695 -0.11674 -0.10941 -0.12264
|
|
224 10F 0 -0.15728 -0.24986 -0.04425 0.35819 -0.00741
|
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225 10F+1 -0.01173 -0.07325 0.34744 -0.11957 0.14020
|
|
226 10F-1 0.39072 0.06148 0.05753 -0.09676 -0.03742
|
|
227 10F+2 0.27189 0.11160 -0.35610 -0.10720 0.01970
|
|
228 10F-2 -0.06644 0.23763 -0.10085 -0.02982 0.01462
|
|
229 10F+3 -0.07757 0.04494 0.16780 0.05586 -0.08537
|
|
230 10F-3 0.00001 -0.17500 0.07412 0.07787 -0.04712
|
|
201 202 203 204 205
|
|
V V V V V
|
|
Eigenvalues -- 10.45468 10.50230 10.51417 10.68422 10.76965
|
|
1 1 C 1S -0.10186 -0.05558 0.00000 -0.00477 0.00000
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|
2 2S 0.10365 0.13052 0.00000 -0.16368 0.00000
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|
3 3S -0.15147 0.57376 0.00000 -1.59438 0.00000
|
|
4 4S 8.66491 4.90819 0.00000 -0.33611 0.00000
|
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5 5S 2.68075 1.82384 0.00000 -0.90446 0.00000
|
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6 6PX -0.01646 -0.24782 0.00000 -0.24077 0.00000
|
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7 6PY 0.37298 -0.35466 0.00000 0.23024 0.00000
|
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8 6PZ 0.00000 0.00000 -0.31620 0.00000 0.15547
|
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9 7PX 0.09891 0.90415 0.00000 0.93458 0.00000
|
|
10 7PY -0.21067 1.48091 0.00000 -1.07701 0.00000
|
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11 7PZ 0.00000 0.00000 1.39030 0.00000 -0.43930
|
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12 8PX -0.30859 1.04305 0.00000 0.65076 0.00000
|
|
13 8PY 0.22102 1.47459 0.00000 -0.13529 0.00000
|
|
14 8PZ 0.00000 0.00000 0.65074 0.00000 -0.57681
|
|
15 9PX 0.05692 0.08899 0.00000 0.01323 0.00000
|
|
16 9PY 0.13938 0.11055 0.00000 0.01829 0.00000
|
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17 9PZ 0.00000 0.00000 0.07444 0.00000 0.05071
|
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18 10D 0 -0.04036 0.48722 0.00000 0.07359 0.00000
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19 10D+1 0.00000 0.00000 0.42082 0.00000 -0.04477
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20 10D-1 0.00000 0.00000 0.32206 0.00000 -0.16644
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21 10D+2 -0.04617 0.12986 0.00000 -0.39414 0.00000
|
|
22 10D-2 -0.11439 0.32902 0.00000 0.21417 0.00000
|
|
23 11D 0 0.66560 -1.37852 0.00000 -0.30592 0.00000
|
|
24 11D+1 0.00000 0.00000 -1.26206 0.00000 -0.10997
|
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25 11D-1 0.00000 0.00000 -0.85430 0.00000 0.87395
|
|
26 11D+2 1.06150 -0.29964 0.00000 0.57204 0.00000
|
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27 11D-2 0.48333 -0.85628 0.00000 -0.92129 0.00000
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28 12D 0 -0.01803 -0.18834 0.00000 -0.04907 0.00000
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29 12D+1 0.00000 0.00000 -0.44857 0.00000 -0.30608
|
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30 12D-1 0.00000 0.00000 0.09952 0.00000 0.40139
|
|
31 12D+2 0.32493 -0.12820 0.00000 0.20350 0.00000
|
|
32 12D-2 0.39950 -0.15750 0.00000 0.37498 0.00000
|
|
33 13F 0 0.00000 0.00000 0.55073 0.00000 0.33174
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|
34 13F+1 0.22711 -0.07353 0.00000 0.31827 0.00000
|
|
35 13F-1 -0.03523 -0.29696 0.00000 -0.24703 0.00000
|
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36 13F+2 0.00000 0.00000 0.28876 0.00000 -0.91609
|
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37 13F-2 0.00000 0.00000 -0.56768 0.00000 0.21033
|
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38 13F+3 -0.01444 0.33488 0.00000 0.36040 0.00000
|
|
39 13F-3 -0.04084 0.44714 0.00000 0.51106 0.00000
|
|
40 14F 0 0.00000 0.00000 0.84051 0.00000 0.53814
|
|
41 14F+1 0.59283 -0.39319 0.00000 0.68253 0.00000
|
|
42 14F-1 0.17106 -0.47795 0.00000 -0.39346 0.00000
|
|
43 14F+2 0.00000 0.00000 0.37602 0.00000 -1.26159
|
|
44 14F-2 0.00000 0.00000 -1.10740 0.00000 0.28604
|
|
45 14F+3 0.13704 0.25657 0.00000 0.43913 0.00000
|
|
46 14F-3 0.02938 1.03196 0.00000 0.76308 0.00000
|
|
47 15G 0 0.33025 -0.36554 0.00000 0.25595 0.00000
|
|
48 15G+1 0.00000 0.00000 0.68835 0.00000 -0.55441
|
|
49 15G-1 0.00000 0.00000 0.21610 0.00000 0.48569
|
|
50 15G+2 0.43066 0.30567 0.00000 0.74320 0.00000
|
|
51 15G-2 -0.47252 0.03957 0.00000 0.35432 0.00000
|
|
52 15G+3 0.00000 0.00000 0.37816 0.00000 -0.32222
|
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53 15G-3 0.00000 0.00000 -0.07264 0.00000 -0.60278
|
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54 15G+4 0.31054 -0.50251 0.00000 -0.30088 0.00000
|
|
55 15G-4 0.20208 -0.04641 0.00000 -0.10170 0.00000
|
|
56 2 O 1S 0.00149 -0.00387 0.00000 -0.00443 0.00000
|
|
57 2S -0.02694 0.04591 0.00000 0.03493 0.00000
|
|
58 3S -0.51786 0.74082 0.00000 0.47425 0.00000
|
|
59 4S 1.58399 -2.04539 0.00000 -0.93224 0.00000
|
|
60 5S 0.43651 -1.49297 0.00000 -0.94592 0.00000
|
|
61 6PX 0.27132 -0.16075 0.00000 0.04296 0.00000
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62 6PY 0.01213 -0.00049 0.00000 0.12033 0.00000
|
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63 6PZ 0.00000 0.00000 0.11231 0.00000 0.51930
|
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64 7PX -0.52824 0.40843 0.00000 0.05522 0.00000
|
|
65 7PY 0.11066 -0.01345 0.00000 -0.14609 0.00000
|
|
66 7PZ 0.00000 0.00000 -0.14989 0.00000 -0.68744
|
|
67 8PX 2.45162 -2.04028 0.00000 -0.75793 0.00000
|
|
68 8PY -1.48735 0.05584 0.00000 0.08767 0.00000
|
|
69 8PZ 0.00000 0.00000 0.15768 0.00000 0.22495
|
|
70 9PX 0.60950 -0.34186 0.00000 -0.18109 0.00000
|
|
71 9PY -0.49170 -0.03992 0.00000 -0.20489 0.00000
|
|
72 9PZ 0.00000 0.00000 0.00233 0.00000 -0.10071
|
|
73 10D 0 -0.01760 0.03533 0.00000 0.10010 0.00000
|
|
74 10D+1 0.00000 0.00000 0.03723 0.00000 -0.01775
|
|
75 10D-1 0.00000 0.00000 0.04454 0.00000 -0.01407
|
|
76 10D+2 0.03236 -0.07522 0.00000 0.05799 0.00000
|
|
77 10D-2 0.00137 -0.01397 0.00000 0.06817 0.00000
|
|
78 11D 0 -0.16948 0.18277 0.00000 0.04294 0.00000
|
|
79 11D+1 0.00000 0.00000 -0.00935 0.00000 -0.05697
|
|
80 11D-1 0.00000 0.00000 0.01211 0.00000 0.00863
|
|
81 11D+2 0.25098 -0.16511 0.00000 -0.07347 0.00000
|
|
82 11D-2 -0.30084 0.21484 0.00000 0.08326 0.00000
|
|
83 12D 0 -0.34309 0.28930 0.00000 0.42874 0.00000
|
|
84 12D+1 0.00000 0.00000 -0.09831 0.00000 -0.10629
|
|
85 12D-1 0.00000 0.00000 0.28515 0.00000 0.13082
|
|
86 12D+2 0.78576 -0.49502 0.00000 -0.03832 0.00000
|
|
87 12D-2 -0.18965 0.00097 0.00000 0.33027 0.00000
|
|
88 13F 0 0.00000 0.00000 -0.01766 0.00000 -0.11357
|
|
89 13F+1 -0.08403 0.02566 0.00000 -0.04893 0.00000
|
|
90 13F-1 -0.01613 -0.04082 0.00000 0.06848 0.00000
|
|
91 13F+2 0.00000 0.00000 0.03207 0.00000 0.04134
|
|
92 13F-2 0.00000 0.00000 -0.02577 0.00000 -0.03747
|
|
93 13F+3 -0.04589 0.11095 0.00000 0.05337 0.00000
|
|
94 13F-3 0.07871 -0.07387 0.00000 -0.06219 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00573 0.00000 0.08467
|
|
96 14F+1 -0.37578 0.24750 0.00000 0.15079 0.00000
|
|
97 14F-1 0.25240 -0.08485 0.00000 0.07865 0.00000
|
|
98 14F+2 0.00000 0.00000 0.09608 0.00000 0.01577
|
|
99 14F-2 0.00000 0.00000 0.19459 0.00000 0.09820
|
|
100 14F+3 -0.03082 -0.20120 0.00000 -0.03064 0.00000
|
|
101 14F-3 -0.24570 0.26860 0.00000 0.35360 0.00000
|
|
102 15G 0 0.04858 0.12915 0.00000 -0.38387 0.00000
|
|
103 15G+1 0.00000 0.00000 -0.16532 0.00000 0.05517
|
|
104 15G-1 0.00000 0.00000 -0.23363 0.00000 -0.03161
|
|
105 15G+2 -0.47461 0.22458 0.00000 -0.36493 0.00000
|
|
106 15G-2 -0.16596 0.18030 0.00000 -0.11813 0.00000
|
|
107 15G+3 0.00000 0.00000 0.33359 0.00000 0.43940
|
|
108 15G-3 0.00000 0.00000 0.37272 0.00000 0.19001
|
|
109 15G+4 -0.14166 -0.11088 0.00000 -0.01009 0.00000
|
|
110 15G-4 0.01178 0.24542 0.00000 0.17105 0.00000
|
|
111 3 H 1S 0.51636 0.30663 0.00000 -0.09083 0.00000
|
|
112 2S -0.75921 -0.72922 0.00000 -0.91104 0.00000
|
|
113 3S -2.99887 -1.10183 0.00000 1.74369 0.00000
|
|
114 4S -0.13896 -0.16877 0.00000 0.06460 0.00000
|
|
115 5PX 0.59924 0.45115 0.00000 -0.52087 0.00000
|
|
116 5PY -0.45425 0.47162 0.00000 0.42367 0.00000
|
|
117 5PZ 0.00000 0.00000 0.28505 0.00000 -0.30092
|
|
118 6PX -1.05342 -1.16039 0.00000 0.24540 0.00000
|
|
119 6PY 1.08876 -1.43801 0.00000 -1.17146 0.00000
|
|
120 6PZ 0.00000 0.00000 -0.82447 0.00000 1.31078
|
|
121 7PX -1.03999 -0.54168 0.00000 0.81322 0.00000
|
|
122 7PY 0.67648 -0.33860 0.00000 -0.33545 0.00000
|
|
123 7PZ 0.00000 0.00000 -0.34510 0.00000 0.06806
|
|
124 8D 0 -0.08482 -0.09143 0.00000 0.09132 0.00000
|
|
125 8D+1 0.00000 0.00000 -0.22776 0.00000 0.62374
|
|
126 8D-1 0.00000 0.00000 0.04316 0.00000 -0.00551
|
|
127 8D+2 0.14207 -0.22866 0.00000 -0.36994 0.00000
|
|
128 8D-2 0.13216 -0.42845 0.00000 -0.27553 0.00000
|
|
129 9D 0 0.39391 0.07005 0.00000 -0.29022 0.00000
|
|
130 9D+1 0.00000 0.00000 -0.53361 0.00000 0.47153
|
|
131 9D-1 0.00000 0.00000 0.03935 0.00000 -0.31521
|
|
132 9D+2 -0.08409 -0.79709 0.00000 0.25079 0.00000
|
|
133 9D-2 0.68440 -0.65063 0.00000 -0.79413 0.00000
|
|
134 10F 0 0.00000 0.00000 0.17684 0.00000 -0.31258
|
|
135 10F+1 0.05635 -0.00825 0.00000 -0.07265 0.00000
|
|
136 10F-1 -0.11258 0.24012 0.00000 0.21351 0.00000
|
|
137 10F+2 0.00000 0.00000 -0.31049 0.00000 0.33214
|
|
138 10F-2 0.00000 0.00000 0.07384 0.00000 -0.18221
|
|
139 10F+3 0.17096 -0.53314 0.00000 -0.10919 0.00000
|
|
140 10F-3 0.24640 -0.32752 0.00000 -0.44103 0.00000
|
|
141 4 H 1S 0.43451 -0.29613 0.00000 -0.10215 0.00000
|
|
142 2S -2.21134 1.77389 0.00000 0.88457 0.00000
|
|
143 3S -1.68234 1.19339 0.00000 0.95297 0.00000
|
|
144 4S -0.12191 -0.02068 0.00000 0.01689 0.00000
|
|
145 5PX -0.04270 -0.08116 0.00000 -0.09347 0.00000
|
|
146 5PY -0.06344 0.00250 0.00000 -0.03654 0.00000
|
|
147 5PZ 0.00000 0.00000 -0.01583 0.00000 -0.09306
|
|
148 6PX 1.34685 -0.92488 0.00000 -0.49304 0.00000
|
|
149 6PY -0.25320 0.49545 0.00000 0.06721 0.00000
|
|
150 6PZ 0.00000 0.00000 0.04622 0.00000 0.16984
|
|
151 7PX 0.54904 -0.41380 0.00000 -0.22679 0.00000
|
|
152 7PY -0.13736 0.18657 0.00000 0.26802 0.00000
|
|
153 7PZ 0.00000 0.00000 0.11084 0.00000 0.14869
|
|
154 8D 0 0.23150 -0.11741 0.00000 -0.02590 0.00000
|
|
155 8D+1 0.00000 0.00000 -0.01584 0.00000 -0.03279
|
|
156 8D-1 0.00000 0.00000 -0.18890 0.00000 -0.17324
|
|
157 8D+2 -0.12512 0.12617 0.00000 0.20252 0.00000
|
|
158 8D-2 0.08279 -0.17881 0.00000 0.03744 0.00000
|
|
159 9D 0 0.14635 -0.02000 0.00000 -0.08038 0.00000
|
|
160 9D+1 0.00000 0.00000 -0.13155 0.00000 -0.16783
|
|
161 9D-1 0.00000 0.00000 -0.08621 0.00000 0.07301
|
|
162 9D+2 -0.26156 0.07850 0.00000 -0.08442 0.00000
|
|
163 9D-2 -0.05981 -0.13254 0.00000 -0.00622 0.00000
|
|
164 10F 0 0.00000 0.00000 0.00619 0.00000 -0.10940
|
|
165 10F+1 -0.14660 -0.05750 0.00000 0.00053 0.00000
|
|
166 10F-1 0.07000 0.00351 0.00000 0.01613 0.00000
|
|
167 10F+2 0.00000 0.00000 0.22172 0.00000 0.15195
|
|
168 10F-2 0.00000 0.00000 0.25854 0.00000 0.12906
|
|
169 10F+3 0.08227 -0.07548 0.00000 -0.01321 0.00000
|
|
170 10F-3 0.14389 0.01986 0.00000 -0.04043 0.00000
|
|
171 5 H 1S 0.50126 0.25499 -0.02683 -0.12594 0.01046
|
|
172 2S -0.80625 0.22819 0.70060 -0.27992 -0.11830
|
|
173 3S -3.04023 -2.58462 -0.67634 0.65010 0.32382
|
|
174 4S -0.26937 -0.15924 -0.00494 0.08909 -0.04693
|
|
175 5PX -0.27489 -0.07894 -0.35136 0.36629 -0.22228
|
|
176 5PY -0.43039 -0.11814 -0.39890 -0.04618 0.24239
|
|
177 5PZ -0.51557 -0.71685 0.01290 0.30412 0.05408
|
|
178 6PX 0.46087 -0.28764 0.73160 -0.87716 0.92408
|
|
179 6PY 1.17185 0.06765 1.11326 0.61835 -0.84963
|
|
180 6PZ 0.85999 1.29219 -0.69370 -0.32485 -0.15833
|
|
181 7PX 0.40946 0.35772 0.42163 -0.35362 0.24905
|
|
182 7PY 0.61405 0.33279 0.27180 -0.15247 -0.39320
|
|
183 7PZ 1.05439 1.07866 0.13820 -0.16472 -0.12292
|
|
184 8D 0 0.22388 -0.15479 0.46013 -0.04851 0.10534
|
|
185 8D+1 0.18954 0.19264 -0.02006 0.09830 -0.25817
|
|
186 8D-1 -0.09854 0.03060 -0.21620 -0.33942 0.24845
|
|
187 8D+2 0.13720 0.12069 0.11225 0.30997 -0.29443
|
|
188 8D-2 -0.10400 0.14975 -0.16671 -0.13477 0.03184
|
|
189 9D 0 -0.19552 -0.78112 0.43801 0.09697 0.04129
|
|
190 9D+1 -0.27996 -0.20338 -0.26737 0.57339 -0.35002
|
|
191 9D-1 -0.64903 -0.34114 -0.41996 -0.06394 0.48135
|
|
192 9D+2 0.13684 -0.00787 -0.04895 0.23237 -0.38811
|
|
193 9D-2 -0.30036 -0.02333 -0.52178 0.04813 -0.02422
|
|
194 10F 0 -0.09050 0.34175 -0.42184 0.04676 -0.04038
|
|
195 10F+1 -0.07012 0.13389 -0.06254 -0.24763 0.15428
|
|
196 10F-1 0.18708 0.24630 0.08543 0.10916 -0.24819
|
|
197 10F+2 -0.15360 -0.03833 -0.04791 -0.30444 0.35727
|
|
198 10F-2 0.18013 0.04603 0.41633 0.04354 -0.05192
|
|
199 10F+3 -0.10162 0.02336 -0.09282 -0.14405 0.10771
|
|
200 10F-3 0.05262 -0.09012 0.07849 -0.05765 0.12946
|
|
201 6 H 1S 0.50126 0.25499 0.02683 -0.12594 -0.01046
|
|
202 2S -0.80625 0.22819 -0.70060 -0.27992 0.11830
|
|
203 3S -3.04023 -2.58462 0.67634 0.65010 -0.32382
|
|
204 4S -0.26937 -0.15924 0.00494 0.08909 0.04693
|
|
205 5PX -0.27489 -0.07894 0.35136 0.36629 0.22228
|
|
206 5PY -0.43039 -0.11814 0.39890 -0.04618 -0.24239
|
|
207 5PZ 0.51557 0.71685 0.01290 -0.30412 0.05408
|
|
208 6PX 0.46087 -0.28764 -0.73160 -0.87716 -0.92408
|
|
209 6PY 1.17185 0.06765 -1.11326 0.61835 0.84963
|
|
210 6PZ -0.85999 -1.29219 -0.69370 0.32485 -0.15833
|
|
211 7PX 0.40946 0.35772 -0.42163 -0.35362 -0.24905
|
|
212 7PY 0.61405 0.33279 -0.27180 -0.15247 0.39320
|
|
213 7PZ -1.05439 -1.07866 0.13820 0.16472 -0.12292
|
|
214 8D 0 0.22388 -0.15479 -0.46013 -0.04851 -0.10534
|
|
215 8D+1 -0.18954 -0.19264 -0.02006 -0.09830 -0.25817
|
|
216 8D-1 0.09854 -0.03060 -0.21620 0.33942 0.24845
|
|
217 8D+2 0.13720 0.12069 -0.11225 0.30997 0.29443
|
|
218 8D-2 -0.10400 0.14975 0.16671 -0.13477 -0.03184
|
|
219 9D 0 -0.19552 -0.78112 -0.43801 0.09697 -0.04129
|
|
220 9D+1 0.27996 0.20338 -0.26737 -0.57339 -0.35002
|
|
221 9D-1 0.64903 0.34114 -0.41996 0.06394 0.48135
|
|
222 9D+2 0.13684 -0.00787 0.04895 0.23237 0.38811
|
|
223 9D-2 -0.30036 -0.02333 0.52178 0.04813 0.02422
|
|
224 10F 0 0.09050 -0.34175 -0.42184 -0.04676 -0.04038
|
|
225 10F+1 -0.07012 0.13389 0.06254 -0.24763 -0.15428
|
|
226 10F-1 0.18708 0.24630 -0.08543 0.10916 0.24819
|
|
227 10F+2 0.15360 0.03833 -0.04791 0.30444 0.35727
|
|
228 10F-2 -0.18013 -0.04603 0.41633 -0.04354 -0.05192
|
|
229 10F+3 -0.10162 0.02336 0.09282 -0.14405 -0.10771
|
|
230 10F-3 0.05262 -0.09012 -0.07849 -0.05765 -0.12946
|
|
206 207 208 209 210
|
|
V V V V V
|
|
Eigenvalues -- 10.92186 11.00470 11.05859 11.27490 11.48047
|
|
1 1 C 1S 0.00000 0.00000 0.01420 -0.23269 0.00000
|
|
2 2S 0.00000 0.00000 0.06122 -0.22750 0.00000
|
|
3 3S 0.00000 0.00000 0.62648 -4.72455 0.00000
|
|
4 4S 0.00000 0.00000 -0.16726 16.95520 0.00000
|
|
5 5S 0.00000 0.00000 0.23449 2.80817 0.00000
|
|
6 6PX 0.00000 0.00000 0.01145 0.07395 0.00000
|
|
7 6PY 0.00000 0.00000 -0.11422 -0.59655 0.00000
|
|
8 6PZ -0.02979 -0.02204 0.00000 0.00000 -0.01827
|
|
9 7PX 0.00000 0.00000 0.40292 -0.21364 0.00000
|
|
10 7PY 0.00000 0.00000 0.39962 1.31303 0.00000
|
|
11 7PZ -0.13058 0.25413 0.00000 0.00000 -0.14344
|
|
12 8PX 0.00000 0.00000 -1.05950 -0.69187 0.00000
|
|
13 8PY 0.00000 0.00000 0.46357 3.26934 0.00000
|
|
14 8PZ 0.31892 0.06457 0.00000 0.00000 0.22473
|
|
15 9PX 0.00000 0.00000 -0.09659 -0.03735 0.00000
|
|
16 9PY 0.00000 0.00000 0.03863 0.31783 0.00000
|
|
17 9PZ -0.13577 0.10709 0.00000 0.00000 0.08312
|
|
18 10D 0 0.00000 0.00000 0.13069 -0.06196 0.00000
|
|
19 10D+1 -0.05174 0.05516 0.00000 0.00000 -0.02514
|
|
20 10D-1 0.15108 -0.02426 0.00000 0.00000 0.03043
|
|
21 10D+2 0.00000 0.00000 -0.02855 -0.01224 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.02685 -0.06962 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.11420 0.71631 0.00000
|
|
24 11D+1 0.34364 -0.05900 0.00000 0.00000 0.09406
|
|
25 11D-1 -0.64345 -0.01472 0.00000 0.00000 -0.18388
|
|
26 11D+2 0.00000 0.00000 0.21258 1.10139 0.00000
|
|
27 11D-2 0.00000 0.00000 0.02121 0.45344 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.44457 0.17625 0.00000
|
|
29 12D+1 0.42386 -0.25417 0.00000 0.00000 0.34129
|
|
30 12D-1 -0.81834 0.45250 0.00000 0.00000 0.17925
|
|
31 12D+2 0.00000 0.00000 0.29683 0.68642 0.00000
|
|
32 12D-2 0.00000 0.00000 0.30277 0.16175 0.00000
|
|
33 13F 0 0.58382 0.60685 0.00000 0.00000 -0.00907
|
|
34 13F+1 0.00000 0.00000 -0.02803 0.77705 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.15700 0.39874 0.00000
|
|
36 13F+2 -0.38324 -0.11226 0.00000 0.00000 0.01549
|
|
37 13F-2 -0.03087 -0.19907 0.00000 0.00000 -0.00278
|
|
38 13F+3 0.00000 0.00000 0.17164 -0.41457 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.04854 0.27932 0.00000
|
|
40 14F 0 0.76823 0.90687 0.00000 0.00000 -0.13954
|
|
41 14F+1 0.00000 0.00000 0.03317 1.57398 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.38988 1.29455 0.00000
|
|
43 14F+2 -0.83560 -0.03997 0.00000 0.00000 0.19171
|
|
44 14F-2 -0.11782 -0.22286 0.00000 0.00000 0.06298
|
|
45 14F+3 0.00000 0.00000 0.53026 -0.79628 0.00000
|
|
46 14F-3 0.00000 0.00000 0.11606 0.91356 0.00000
|
|
47 15G 0 0.00000 0.00000 0.08551 -0.04802 0.00000
|
|
48 15G+1 0.02194 0.21229 0.00000 0.00000 0.06445
|
|
49 15G-1 0.63567 0.26205 0.00000 0.00000 0.16224
|
|
50 15G+2 0.00000 0.00000 0.01236 -0.26695 0.00000
|
|
51 15G-2 0.00000 0.00000 -0.19950 0.76588 0.00000
|
|
52 15G+3 0.20063 0.37115 0.00000 0.00000 0.23854
|
|
53 15G-3 -0.38359 -0.58592 0.00000 0.00000 0.17205
|
|
54 15G+4 0.00000 0.00000 -0.26636 0.17629 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.26542 -0.21708 0.00000
|
|
56 2 O 1S 0.00000 0.00000 0.00565 -0.00034 0.00000
|
|
57 2S 0.00000 0.00000 -0.01730 0.01007 0.00000
|
|
58 3S 0.00000 0.00000 -0.58299 0.27393 0.00000
|
|
59 4S 0.00000 0.00000 2.60933 -1.03984 0.00000
|
|
60 5S 0.00000 0.00000 1.86262 -0.69609 0.00000
|
|
61 6PX 0.00000 0.00000 0.29673 0.27787 0.00000
|
|
62 6PY 0.00000 0.00000 -0.03700 -0.02791 0.00000
|
|
63 6PZ -0.97356 0.44118 0.00000 0.00000 0.24806
|
|
64 7PX 0.00000 0.00000 -0.38067 -0.36930 0.00000
|
|
65 7PY 0.00000 0.00000 -0.06962 0.02361 0.00000
|
|
66 7PZ 1.43277 -0.68873 0.00000 0.00000 -0.18438
|
|
67 8PX 0.00000 0.00000 2.51087 -0.23970 0.00000
|
|
68 8PY 0.00000 0.00000 -0.15973 -0.50542 0.00000
|
|
69 8PZ -1.35760 0.73712 0.00000 0.00000 -0.86351
|
|
70 9PX 0.00000 0.00000 0.73276 -0.10006 0.00000
|
|
71 9PY 0.00000 0.00000 -0.04025 -0.09724 0.00000
|
|
72 9PZ -0.06206 -0.01727 0.00000 0.00000 -0.13747
|
|
73 10D 0 0.00000 0.00000 0.05672 -0.03172 0.00000
|
|
74 10D+1 -0.00800 0.01775 0.00000 0.00000 -0.54933
|
|
75 10D-1 -0.08537 0.05185 0.00000 0.00000 0.07403
|
|
76 10D+2 0.00000 0.00000 -0.12620 -0.08745 0.00000
|
|
77 10D-2 0.00000 0.00000 0.11200 -0.03989 0.00000
|
|
78 11D 0 0.00000 0.00000 -0.19424 0.10513 0.00000
|
|
79 11D+1 0.06475 -0.06132 0.00000 0.00000 0.04181
|
|
80 11D-1 0.05323 -0.04015 0.00000 0.00000 0.02766
|
|
81 11D+2 0.00000 0.00000 0.23592 0.00754 0.00000
|
|
82 11D-2 0.00000 0.00000 -0.26995 0.06027 0.00000
|
|
83 12D 0 0.00000 0.00000 -0.17578 0.27232 0.00000
|
|
84 12D+1 -0.19375 -0.03787 0.00000 0.00000 -0.96800
|
|
85 12D-1 -0.60279 0.29735 0.00000 0.00000 0.24724
|
|
86 12D+2 0.00000 0.00000 0.28864 -0.08698 0.00000
|
|
87 12D-2 0.00000 0.00000 0.33958 0.21345 0.00000
|
|
88 13F 0 0.32136 -0.21496 0.00000 0.00000 -0.19662
|
|
89 13F+1 0.00000 0.00000 -0.03653 -0.27948 0.00000
|
|
90 13F-1 0.00000 0.00000 -0.04136 -0.11280 0.00000
|
|
91 13F+2 0.11420 -0.21411 0.00000 0.00000 0.21123
|
|
92 13F-2 0.00130 -0.06937 0.00000 0.00000 -0.08659
|
|
93 13F+3 0.00000 0.00000 -0.05210 0.03182 0.00000
|
|
94 13F-3 0.00000 0.00000 -0.08205 -0.26779 0.00000
|
|
95 14F 0 0.05624 -0.05076 0.00000 0.00000 0.68394
|
|
96 14F+1 0.00000 0.00000 0.16236 0.19610 0.00000
|
|
97 14F-1 0.00000 0.00000 -0.13091 -0.00225 0.00000
|
|
98 14F+2 0.09138 -0.24044 0.00000 0.00000 -0.58552
|
|
99 14F-2 -0.05405 -0.12402 0.00000 0.00000 0.49095
|
|
100 14F+3 0.00000 0.00000 -0.10683 -0.09987 0.00000
|
|
101 14F-3 0.00000 0.00000 -0.22411 0.19630 0.00000
|
|
102 15G 0 0.00000 0.00000 -0.50611 0.03369 0.00000
|
|
103 15G+1 0.07407 -0.04166 0.00000 0.00000 0.64587
|
|
104 15G-1 0.24010 0.03416 0.00000 0.00000 -0.11617
|
|
105 15G+2 0.00000 0.00000 0.52602 0.16235 0.00000
|
|
106 15G-2 0.00000 0.00000 -0.46663 -0.03340 0.00000
|
|
107 15G+3 -0.22793 -0.56154 0.00000 0.00000 -0.49785
|
|
108 15G-3 0.13299 -0.58254 0.00000 0.00000 0.58766
|
|
109 15G+4 0.00000 0.00000 0.27846 -0.00472 0.00000
|
|
110 15G-4 0.00000 0.00000 -0.38447 0.18209 0.00000
|
|
111 3 H 1S 0.00000 0.00000 0.04533 0.72251 0.00000
|
|
112 2S 0.00000 0.00000 -0.20462 -3.41187 0.00000
|
|
113 3S 0.00000 0.00000 -0.76653 -4.35973 0.00000
|
|
114 4S 0.00000 0.00000 0.00048 -0.24140 0.00000
|
|
115 5PX 0.00000 0.00000 0.02832 -0.08862 0.00000
|
|
116 5PY 0.00000 0.00000 0.04040 -0.06883 0.00000
|
|
117 5PZ -0.25286 -0.08573 0.00000 0.00000 0.03566
|
|
118 6PX 0.00000 0.00000 -0.21660 -1.71852 0.00000
|
|
119 6PY 0.00000 0.00000 -0.34216 0.85745 0.00000
|
|
120 6PZ 1.04003 0.51614 0.00000 0.00000 -0.08891
|
|
121 7PX 0.00000 0.00000 -0.14567 -1.38658 0.00000
|
|
122 7PY 0.00000 0.00000 0.08888 0.50519 0.00000
|
|
123 7PZ 0.53283 -0.11263 0.00000 0.00000 0.05215
|
|
124 8D 0 0.00000 0.00000 -0.04471 0.36203 0.00000
|
|
125 8D+1 0.36061 0.28901 0.00000 0.00000 -0.00111
|
|
126 8D-1 -0.07387 -0.03581 0.00000 0.00000 -0.02543
|
|
127 8D+2 0.00000 0.00000 -0.12186 -0.41398 0.00000
|
|
128 8D-2 0.00000 0.00000 -0.13915 0.37166 0.00000
|
|
129 9D 0 0.00000 0.00000 0.09214 0.00948 0.00000
|
|
130 9D+1 0.56704 0.13706 0.00000 0.00000 -0.03994
|
|
131 9D-1 -0.20516 -0.11402 0.00000 0.00000 -0.00711
|
|
132 9D+2 0.00000 0.00000 -0.01039 0.03465 0.00000
|
|
133 9D-2 0.00000 0.00000 -0.19688 0.17352 0.00000
|
|
134 10F 0 -0.22206 -0.09744 0.00000 0.00000 0.01565
|
|
135 10F+1 0.00000 0.00000 0.01754 0.02848 0.00000
|
|
136 10F-1 0.00000 0.00000 0.01760 -0.10205 0.00000
|
|
137 10F+2 0.26308 0.13838 0.00000 0.00000 -0.01677
|
|
138 10F-2 -0.17068 -0.08533 0.00000 0.00000 -0.03970
|
|
139 10F+3 0.00000 0.00000 -0.06784 0.02753 0.00000
|
|
140 10F-3 0.00000 0.00000 -0.14255 0.08151 0.00000
|
|
141 4 H 1S 0.00000 0.00000 0.67086 -0.06551 0.00000
|
|
142 2S 0.00000 0.00000 -1.53214 0.79443 0.00000
|
|
143 3S 0.00000 0.00000 -2.49618 -0.02632 0.00000
|
|
144 4S 0.00000 0.00000 0.01078 -0.02999 0.00000
|
|
145 5PX 0.00000 0.00000 -0.62858 -0.06561 0.00000
|
|
146 5PY 0.00000 0.00000 0.18347 0.01406 0.00000
|
|
147 5PZ 0.03690 -0.06453 0.00000 0.00000 0.02740
|
|
148 6PX 0.00000 0.00000 1.70290 -0.32098 0.00000
|
|
149 6PY 0.00000 0.00000 -0.61920 0.13486 0.00000
|
|
150 6PZ 0.07009 0.04172 0.00000 0.00000 1.17688
|
|
151 7PX 0.00000 0.00000 0.92509 0.06665 0.00000
|
|
152 7PY 0.00000 0.00000 -0.30335 -0.19288 0.00000
|
|
153 7PZ 0.05492 0.08324 0.00000 0.00000 0.34355
|
|
154 8D 0 0.00000 0.00000 -0.18167 -0.05482 0.00000
|
|
155 8D+1 -0.01118 0.11374 0.00000 0.00000 -0.69081
|
|
156 8D-1 0.03343 0.17737 0.00000 0.00000 0.25954
|
|
157 8D+2 0.00000 0.00000 -0.05162 0.01993 0.00000
|
|
158 8D-2 0.00000 0.00000 0.07245 -0.11560 0.00000
|
|
159 9D 0 0.00000 0.00000 0.16473 0.02930 0.00000
|
|
160 9D+1 -0.02164 -0.04189 0.00000 0.00000 -0.52529
|
|
161 9D-1 0.10350 0.16601 0.00000 0.00000 0.12534
|
|
162 9D+2 0.00000 0.00000 -0.62199 0.09630 0.00000
|
|
163 9D-2 0.00000 0.00000 0.41123 0.07895 0.00000
|
|
164 10F 0 0.08067 -0.06215 0.00000 0.00000 -0.19106
|
|
165 10F+1 0.00000 0.00000 0.30534 0.00562 0.00000
|
|
166 10F-1 0.00000 0.00000 -0.11575 -0.01613 0.00000
|
|
167 10F+2 -0.11686 -0.20172 0.00000 0.00000 0.23854
|
|
168 10F-2 -0.05353 -0.36415 0.00000 0.00000 -0.16194
|
|
169 10F+3 0.00000 0.00000 0.25374 -0.05035 0.00000
|
|
170 10F-3 0.00000 0.00000 -0.26389 0.07070 0.00000
|
|
171 5 H 1S -0.03373 0.02128 0.04985 0.71311 -0.02482
|
|
172 2S -0.00234 0.06230 0.33863 -3.51094 -0.11569
|
|
173 3S 0.13370 -0.28069 -0.18631 -3.75500 -0.14188
|
|
174 4S 0.07095 -0.06292 -0.03048 -0.23590 -0.04297
|
|
175 5PX -0.11734 -0.14635 -0.07675 -0.00085 0.08573
|
|
176 5PY -0.04968 -0.09021 -0.10042 0.06886 0.02923
|
|
177 5PZ 0.17861 0.03459 -0.21100 0.08753 0.05429
|
|
178 6PX 0.68073 0.58043 -0.02248 0.98449 -0.18597
|
|
179 6PY 0.18778 0.43417 0.15716 0.56017 0.09359
|
|
180 6PZ -0.54419 -0.43793 0.15750 1.51758 -0.04874
|
|
181 7PX -0.09652 0.29847 -0.05945 0.57294 -0.12854
|
|
182 7PY 0.34896 -0.06996 -0.00003 0.34192 -0.04417
|
|
183 7PZ -0.15810 0.04658 0.25407 1.09663 0.04026
|
|
184 8D 0 0.26108 0.40371 0.07680 -0.31269 0.03408
|
|
185 8D+1 -0.20655 -0.10609 0.07775 -0.45138 0.01518
|
|
186 8D-1 -0.03812 -0.09947 0.04843 -0.29231 -0.08271
|
|
187 8D+2 -0.21819 0.02894 0.04825 -0.03503 0.01477
|
|
188 8D-2 -0.07954 -0.11205 0.00325 -0.15723 -0.05231
|
|
189 9D 0 0.37032 0.21046 -0.18647 -0.05945 -0.01544
|
|
190 9D+1 -0.05839 -0.16370 -0.10085 -0.09764 0.13531
|
|
191 9D-1 0.01966 -0.06511 -0.16084 0.04830 -0.03316
|
|
192 9D+2 0.09350 -0.15550 0.00309 -0.14524 0.01455
|
|
193 9D-2 -0.25834 -0.23399 -0.08055 0.02008 0.10247
|
|
194 10F 0 -0.25314 -0.29059 0.03969 0.01776 -0.00868
|
|
195 10F+1 -0.03634 -0.01671 0.02579 0.06981 -0.06670
|
|
196 10F-1 -0.07765 -0.01555 0.03216 0.00482 0.07601
|
|
197 10F+2 0.08350 0.04251 -0.01101 0.08526 -0.01340
|
|
198 10F-2 0.12463 0.13584 0.06159 0.03078 -0.00634
|
|
199 10F+3 -0.01538 -0.01242 -0.04800 0.05042 0.04539
|
|
200 10F-3 0.06724 0.06904 0.00335 -0.02215 0.01206
|
|
201 6 H 1S 0.03373 -0.02128 0.04985 0.71311 0.02482
|
|
202 2S 0.00234 -0.06230 0.33863 -3.51094 0.11569
|
|
203 3S -0.13370 0.28069 -0.18631 -3.75500 0.14188
|
|
204 4S -0.07095 0.06292 -0.03048 -0.23590 0.04297
|
|
205 5PX 0.11734 0.14635 -0.07675 -0.00085 -0.08573
|
|
206 5PY 0.04968 0.09021 -0.10042 0.06886 -0.02923
|
|
207 5PZ 0.17861 0.03459 0.21100 -0.08753 0.05429
|
|
208 6PX -0.68073 -0.58043 -0.02248 0.98449 0.18597
|
|
209 6PY -0.18778 -0.43417 0.15716 0.56017 -0.09359
|
|
210 6PZ -0.54419 -0.43793 -0.15750 -1.51758 -0.04874
|
|
211 7PX 0.09652 -0.29847 -0.05945 0.57294 0.12854
|
|
212 7PY -0.34896 0.06996 -0.00003 0.34192 0.04417
|
|
213 7PZ -0.15810 0.04658 -0.25407 -1.09663 0.04026
|
|
214 8D 0 -0.26108 -0.40371 0.07680 -0.31269 -0.03408
|
|
215 8D+1 -0.20655 -0.10609 -0.07775 0.45138 0.01518
|
|
216 8D-1 -0.03812 -0.09947 -0.04843 0.29231 -0.08271
|
|
217 8D+2 0.21819 -0.02894 0.04825 -0.03503 -0.01477
|
|
218 8D-2 0.07954 0.11205 0.00325 -0.15723 0.05231
|
|
219 9D 0 -0.37032 -0.21046 -0.18647 -0.05945 0.01544
|
|
220 9D+1 -0.05839 -0.16370 0.10085 0.09764 0.13531
|
|
221 9D-1 0.01966 -0.06511 0.16084 -0.04830 -0.03316
|
|
222 9D+2 -0.09350 0.15550 0.00309 -0.14524 -0.01455
|
|
223 9D-2 0.25834 0.23399 -0.08055 0.02008 -0.10247
|
|
224 10F 0 -0.25314 -0.29059 -0.03969 -0.01776 -0.00868
|
|
225 10F+1 0.03634 0.01671 0.02579 0.06981 0.06670
|
|
226 10F-1 0.07765 0.01555 0.03216 0.00482 -0.07601
|
|
227 10F+2 0.08350 0.04251 0.01101 -0.08526 -0.01340
|
|
228 10F-2 0.12463 0.13584 -0.06159 -0.03078 -0.00634
|
|
229 10F+3 0.01538 0.01242 -0.04800 0.05042 -0.04539
|
|
230 10F-3 -0.06724 -0.06904 0.00335 -0.02215 -0.01206
|
|
211 212 213 214 215
|
|
V V V V V
|
|
Eigenvalues -- 11.60952 11.67818 11.90502 11.99468 12.02746
|
|
1 1 C 1S -0.07853 -0.01260 0.02761 0.00000 -0.00780
|
|
2 2S -0.10666 0.00545 0.07451 0.00000 -0.07541
|
|
3 3S -2.70649 0.04930 1.18828 0.00000 -1.30907
|
|
4 4S 9.66473 0.79603 -2.06874 0.00000 2.58869
|
|
5 5S 1.83342 -0.18888 -0.00412 0.00000 -0.24992
|
|
6 6PX -0.02804 0.02291 -0.07412 0.00000 0.03695
|
|
7 6PY -0.18327 -0.16950 -0.06693 0.00000 0.07859
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.11673 0.00000
|
|
9 7PX 0.03745 -0.10363 0.19625 0.00000 -0.08911
|
|
10 7PY 0.40680 0.27975 0.22171 0.00000 -0.21654
|
|
11 7PZ 0.00000 0.00000 0.00000 0.45857 0.00000
|
|
12 8PX 0.77199 -0.49143 0.30490 0.00000 0.27923
|
|
13 8PY 0.12245 3.02786 0.31129 0.00000 -0.07851
|
|
14 8PZ 0.00000 0.00000 0.00000 0.95886 0.00000
|
|
15 9PX 0.17978 -0.11710 0.02804 0.00000 -0.06847
|
|
16 9PY -0.10432 0.51657 0.03302 0.00000 0.07966
|
|
17 9PZ 0.00000 0.00000 0.00000 0.14357 0.00000
|
|
18 10D 0 -0.03539 -0.04254 0.06176 0.00000 0.01322
|
|
19 10D+1 0.00000 0.00000 0.00000 0.05917 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.10698 0.00000
|
|
21 10D+2 -0.07885 -0.03139 0.01903 0.00000 0.05871
|
|
22 10D-2 0.02867 -0.04722 0.05620 0.00000 -0.01112
|
|
23 11D 0 0.41458 0.21668 -0.02834 0.00000 -0.20730
|
|
24 11D+1 0.00000 0.00000 0.00000 0.10579 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.00477 0.00000
|
|
26 11D+2 0.60420 0.49894 -0.00279 0.00000 -0.60585
|
|
27 11D-2 -0.31169 -0.04090 -0.32847 0.00000 -0.15672
|
|
28 12D 0 0.57878 0.27338 0.18010 0.00000 0.18566
|
|
29 12D+1 0.00000 0.00000 0.00000 0.15632 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.06230 0.00000
|
|
31 12D+2 -0.15991 0.59865 -0.07062 0.00000 -0.27147
|
|
32 12D-2 -0.08918 0.18122 0.27646 0.00000 -0.04863
|
|
33 13F 0 0.00000 0.00000 0.00000 0.06386 0.00000
|
|
34 13F+1 0.35223 0.07084 -0.07554 0.00000 0.00834
|
|
35 13F-1 0.07676 -0.08300 -0.12307 0.00000 0.05508
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00548 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.08957 0.00000
|
|
38 13F+3 0.06125 0.00800 0.10897 0.00000 0.15303
|
|
39 13F-3 0.17572 -0.02287 -0.08764 0.00000 0.19200
|
|
40 14F 0 0.00000 0.00000 0.00000 0.06496 0.00000
|
|
41 14F+1 1.32036 0.08694 -0.34641 0.00000 0.25482
|
|
42 14F-1 0.13017 0.20210 -0.47886 0.00000 0.58783
|
|
43 14F+2 0.00000 0.00000 0.00000 0.01836 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.57806 0.00000
|
|
45 14F+3 -0.00276 0.12010 0.34705 0.00000 0.05917
|
|
46 14F-3 0.65419 0.08779 -0.08361 0.00000 0.13067
|
|
47 15G 0 0.06536 0.08625 0.01591 0.00000 0.05196
|
|
48 15G+1 0.00000 0.00000 0.00000 0.05707 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.05268 0.00000
|
|
50 15G+2 0.15786 0.05427 0.06879 0.00000 0.10040
|
|
51 15G-2 0.25707 0.06093 -0.11646 0.00000 0.11652
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.10080 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 -0.08513 0.00000
|
|
54 15G+4 -0.24858 -0.15153 -0.37316 0.00000 -0.11596
|
|
55 15G-4 -0.23704 -0.07243 -0.03590 0.00000 -0.32288
|
|
56 2 O 1S -0.00987 0.01915 0.01236 0.00000 -0.01455
|
|
57 2S -0.02045 -0.04702 -0.05173 0.00000 0.02683
|
|
58 3S -0.53265 -0.51624 -0.20673 0.00000 0.20516
|
|
59 4S 1.80403 0.21306 -1.51567 0.00000 0.19733
|
|
60 5S -1.36028 1.85007 -0.65051 0.00000 -0.68177
|
|
61 6PX -0.54648 -0.06803 0.14612 0.00000 -0.24311
|
|
62 6PY -0.78389 0.76880 -0.18820 0.00000 0.04421
|
|
63 6PZ 0.00000 0.00000 0.00000 -0.16057 0.00000
|
|
64 7PX 0.66326 -0.03149 -0.59336 0.00000 0.44743
|
|
65 7PY 1.34992 -1.35087 0.29572 0.00000 0.19722
|
|
66 7PZ 0.00000 0.00000 0.00000 0.27963 0.00000
|
|
67 8PX 1.39289 0.08989 -0.97742 0.00000 0.11150
|
|
68 8PY -2.60076 2.04621 0.96411 0.00000 -2.21774
|
|
69 8PZ 0.00000 0.00000 0.00000 -0.42715 0.00000
|
|
70 9PX 0.24462 -0.06652 -0.27989 0.00000 -0.35128
|
|
71 9PY -0.85551 0.66784 0.17746 0.00000 -0.39880
|
|
72 9PZ 0.00000 0.00000 0.00000 -0.12761 0.00000
|
|
73 10D 0 -0.14629 -0.21198 -0.32375 0.00000 0.11913
|
|
74 10D+1 0.00000 0.00000 0.00000 0.13228 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.04277 0.00000
|
|
76 10D+2 0.11213 0.00053 0.20141 0.00000 -0.10896
|
|
77 10D-2 -0.04574 -0.01279 0.03743 0.00000 -0.36813
|
|
78 11D 0 -0.14221 0.10786 0.36855 0.00000 -0.16536
|
|
79 11D+1 0.00000 0.00000 0.00000 -0.06373 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 -0.01831 0.00000
|
|
81 11D+2 0.14923 0.04472 -0.41575 0.00000 0.09165
|
|
82 11D-2 -0.14891 -0.04700 0.21521 0.00000 -0.01964
|
|
83 12D 0 -0.28320 -0.40325 -0.13928 0.00000 0.36131
|
|
84 12D+1 0.00000 0.00000 0.00000 -0.44389 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 -0.13368 0.00000
|
|
86 12D+2 1.10463 -0.38527 -0.05282 0.00000 -0.25742
|
|
87 12D-2 -0.89276 0.17108 0.06737 0.00000 -1.18233
|
|
88 13F 0 0.00000 0.00000 0.00000 -0.54874 0.00000
|
|
89 13F+1 0.49664 0.47938 -0.67036 0.00000 -0.38700
|
|
90 13F-1 0.19341 -0.61961 0.08829 0.00000 -0.48560
|
|
91 13F+2 0.00000 0.00000 0.00000 0.41412 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.94272 0.00000
|
|
93 13F+3 -0.14261 -0.13446 -0.10613 0.00000 -0.21021
|
|
94 13F-3 0.12899 -0.18226 -0.07616 0.00000 0.41816
|
|
95 14F 0 0.00000 0.00000 0.00000 0.35628 0.00000
|
|
96 14F+1 -0.57784 -0.39956 0.30554 0.00000 0.21699
|
|
97 14F-1 0.06078 0.27050 -0.15721 0.00000 0.66438
|
|
98 14F+2 0.00000 0.00000 0.00000 -0.32648 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 -0.67576 0.00000
|
|
100 14F+3 0.24296 0.22675 0.33594 0.00000 -0.59223
|
|
101 14F-3 -0.58652 -0.20130 -0.18216 0.00000 -0.79743
|
|
102 15G 0 0.10632 0.07923 0.08192 0.00000 -0.14576
|
|
103 15G+1 0.00000 0.00000 0.00000 0.12988 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.08449 0.00000
|
|
105 15G+2 -0.11207 -0.21013 -0.13741 0.00000 0.03791
|
|
106 15G-2 0.05199 0.05679 0.08656 0.00000 0.21106
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00123 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 -0.10321 0.00000
|
|
109 15G+4 0.12880 0.38411 0.49495 0.00000 -0.63983
|
|
110 15G-4 -0.46850 -0.26848 -0.44080 0.00000 -0.49289
|
|
111 3 H 1S 0.32826 0.15380 -0.10072 0.00000 -0.00154
|
|
112 2S -1.72905 -0.42800 0.66800 0.00000 -0.21518
|
|
113 3S -1.08022 -1.28776 0.32280 0.00000 0.15865
|
|
114 4S -0.02307 -0.08678 -0.04160 0.00000 -0.03616
|
|
115 5PX 0.01416 0.11131 0.12605 0.00000 -0.07830
|
|
116 5PY 0.02172 0.04932 0.06225 0.00000 0.04639
|
|
117 5PZ 0.00000 0.00000 0.00000 0.06350 0.00000
|
|
118 6PX -0.97103 -0.48482 0.01252 0.00000 -0.08309
|
|
119 6PY -0.06128 -0.14801 -0.55023 0.00000 -0.23842
|
|
120 6PZ 0.00000 0.00000 0.00000 -0.19097 0.00000
|
|
121 7PX -0.46229 -0.48516 -0.00853 0.00000 0.00647
|
|
122 7PY -0.07920 0.02918 0.09135 0.00000 -0.12530
|
|
123 7PZ 0.00000 0.00000 0.00000 -0.05291 0.00000
|
|
124 8D 0 0.09384 0.05391 -0.08732 0.00000 0.01306
|
|
125 8D+1 0.00000 0.00000 0.00000 0.01477 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.05531 0.00000
|
|
127 8D+2 -0.24270 -0.06249 -0.03010 0.00000 -0.14724
|
|
128 8D-2 -0.04114 -0.00808 -0.25022 0.00000 -0.09780
|
|
129 9D 0 0.14620 0.02499 0.10886 0.00000 -0.04582
|
|
130 9D+1 0.00000 0.00000 0.00000 -0.13896 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 -0.09428 0.00000
|
|
132 9D+2 -0.11854 -0.21286 -0.16775 0.00000 -0.00429
|
|
133 9D-2 -0.18260 -0.09897 -0.07694 0.00000 -0.19589
|
|
134 10F 0 0.00000 0.00000 0.00000 -0.00470 0.00000
|
|
135 10F+1 0.07277 0.01571 0.04532 0.00000 -0.03933
|
|
136 10F-1 -0.01760 -0.00938 0.02924 0.00000 0.00398
|
|
137 10F+2 0.00000 0.00000 0.00000 -0.04223 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 -0.01157 0.00000
|
|
139 10F+3 -0.08911 -0.07614 -0.08302 0.00000 -0.12178
|
|
140 10F-3 -0.14452 -0.03475 -0.09541 0.00000 -0.12113
|
|
141 4 H 1S 0.16895 -0.23573 -0.69998 0.00000 0.05627
|
|
142 2S -2.40361 -0.37033 0.79806 0.00000 -0.57636
|
|
143 3S -0.73104 0.97957 2.31933 0.00000 -0.10835
|
|
144 4S -0.12644 0.11514 -0.05121 0.00000 0.03665
|
|
145 5PX 0.20385 0.38276 0.93424 0.00000 -0.03464
|
|
146 5PY -0.19524 -0.17157 -0.35763 0.00000 -0.15238
|
|
147 5PZ 0.00000 0.00000 0.00000 -0.08081 0.00000
|
|
148 6PX 1.24057 -0.31768 -1.87653 0.00000 0.88668
|
|
149 6PY 0.03281 -0.08441 0.39838 0.00000 1.28919
|
|
150 6PZ 0.00000 0.00000 0.00000 0.27295 0.00000
|
|
151 7PX 0.27467 -0.49418 -0.89707 0.00000 0.39548
|
|
152 7PY 0.13758 0.23107 0.44789 0.00000 0.39827
|
|
153 7PZ 0.00000 0.00000 0.00000 0.14475 0.00000
|
|
154 8D 0 0.09402 0.04489 0.02431 0.00000 -0.00263
|
|
155 8D+1 0.00000 0.00000 0.00000 0.05254 0.00000
|
|
156 8D-1 0.00000 0.00000 0.00000 0.00532 0.00000
|
|
157 8D+2 -0.25403 -0.03925 0.05870 0.00000 -0.41750
|
|
158 8D-2 0.16992 0.17970 0.24209 0.00000 -0.43993
|
|
159 9D 0 0.06233 -0.09356 -0.66522 0.00000 0.05748
|
|
160 9D+1 0.00000 0.00000 0.00000 -0.13469 0.00000
|
|
161 9D-1 0.00000 0.00000 0.00000 0.26710 0.00000
|
|
162 9D+2 -0.31710 0.18357 0.57283 0.00000 -0.70035
|
|
163 9D-2 -0.12765 -0.12725 -0.46027 0.00000 -0.47504
|
|
164 10F 0 0.00000 0.00000 0.00000 -0.00813 0.00000
|
|
165 10F+1 -0.00054 -0.00179 0.26392 0.00000 -0.05143
|
|
166 10F-1 0.01281 -0.05121 -0.08581 0.00000 -0.09178
|
|
167 10F+2 0.00000 0.00000 0.00000 -0.10579 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 -0.10218 0.00000
|
|
169 10F+3 0.12659 0.08554 -0.08185 0.00000 0.37963
|
|
170 10F-3 -0.15379 -0.03054 0.00035 0.00000 0.08691
|
|
171 5 H 1S 0.37478 0.07585 -0.06262 0.11955 0.05273
|
|
172 2S -1.73761 -0.39171 0.63749 -0.05743 -0.59659
|
|
173 3S -2.26558 -0.73036 -0.20085 -0.79471 -0.05122
|
|
174 4S -0.13366 -0.04662 -0.01510 -0.03931 0.05851
|
|
175 5PX 0.05679 -0.03078 -0.02224 -0.07730 -0.00433
|
|
176 5PY -0.17896 0.09698 -0.04294 -0.12166 0.08555
|
|
177 5PZ 0.00703 -0.02429 -0.09661 -0.04554 0.07974
|
|
178 6PX 0.18512 0.15006 -0.15108 0.27906 0.14364
|
|
179 6PY 0.87284 -0.06376 -0.00994 0.31136 -0.06074
|
|
180 6PZ 0.70374 0.17913 -0.06304 0.09917 0.01915
|
|
181 7PX 0.35385 0.13766 0.02610 0.13172 0.15915
|
|
182 7PY 0.51878 -0.09710 0.06075 0.24011 -0.16949
|
|
183 7PZ 0.44584 0.28029 0.10924 0.21400 -0.05945
|
|
184 8D 0 -0.12421 0.02803 0.03295 -0.00662 -0.00817
|
|
185 8D+1 -0.10829 -0.00427 0.06788 -0.07657 -0.01079
|
|
186 8D-1 -0.17395 -0.05144 0.03393 -0.00335 -0.04121
|
|
187 8D+2 0.02864 0.06942 0.01430 -0.01334 0.05670
|
|
188 8D-2 -0.09217 -0.06543 0.02515 -0.05127 -0.03363
|
|
189 9D 0 0.10009 -0.10469 -0.09792 0.07508 0.07183
|
|
190 9D+1 0.04558 -0.02789 -0.02379 -0.10664 -0.04005
|
|
191 9D-1 -0.18919 0.05648 -0.07487 -0.16569 0.15419
|
|
192 9D+2 0.26585 -0.18483 0.04786 0.03629 -0.14667
|
|
193 9D-2 -0.09671 0.05295 -0.08965 -0.04417 0.10726
|
|
194 10F 0 -0.02081 0.02873 0.03628 -0.05565 -0.01921
|
|
195 10F+1 -0.02062 -0.02000 0.00562 0.04360 0.01798
|
|
196 10F-1 -0.01335 0.01297 0.00354 0.00948 -0.03868
|
|
197 10F+2 -0.10603 0.02018 -0.02892 -0.01253 0.00637
|
|
198 10F-2 0.06009 0.01315 0.04556 0.04526 -0.04054
|
|
199 10F+3 -0.06387 0.03160 -0.02869 0.01340 0.05101
|
|
200 10F-3 -0.06887 0.03296 0.01201 -0.02758 0.00326
|
|
201 6 H 1S 0.37478 0.07585 -0.06262 -0.11955 0.05273
|
|
202 2S -1.73761 -0.39171 0.63749 0.05743 -0.59659
|
|
203 3S -2.26558 -0.73036 -0.20085 0.79471 -0.05122
|
|
204 4S -0.13366 -0.04662 -0.01510 0.03931 0.05851
|
|
205 5PX 0.05679 -0.03078 -0.02224 0.07730 -0.00433
|
|
206 5PY -0.17896 0.09698 -0.04294 0.12166 0.08555
|
|
207 5PZ -0.00703 0.02429 0.09661 -0.04554 -0.07974
|
|
208 6PX 0.18512 0.15006 -0.15108 -0.27906 0.14364
|
|
209 6PY 0.87284 -0.06376 -0.00994 -0.31136 -0.06074
|
|
210 6PZ -0.70374 -0.17913 0.06304 0.09917 -0.01915
|
|
211 7PX 0.35385 0.13766 0.02610 -0.13172 0.15915
|
|
212 7PY 0.51878 -0.09710 0.06075 -0.24011 -0.16949
|
|
213 7PZ -0.44584 -0.28029 -0.10924 0.21400 0.05945
|
|
214 8D 0 -0.12421 0.02803 0.03295 0.00662 -0.00817
|
|
215 8D+1 0.10829 0.00427 -0.06788 -0.07657 0.01079
|
|
216 8D-1 0.17395 0.05144 -0.03393 -0.00335 0.04121
|
|
217 8D+2 0.02864 0.06942 0.01430 0.01334 0.05670
|
|
218 8D-2 -0.09217 -0.06543 0.02515 0.05127 -0.03363
|
|
219 9D 0 0.10009 -0.10469 -0.09792 -0.07508 0.07183
|
|
220 9D+1 -0.04558 0.02789 0.02379 -0.10664 0.04005
|
|
221 9D-1 0.18919 -0.05648 0.07487 -0.16569 -0.15419
|
|
222 9D+2 0.26585 -0.18483 0.04786 -0.03629 -0.14667
|
|
223 9D-2 -0.09671 0.05295 -0.08965 0.04417 0.10726
|
|
224 10F 0 0.02081 -0.02873 -0.03628 -0.05565 0.01921
|
|
225 10F+1 -0.02062 -0.02000 0.00562 -0.04360 0.01798
|
|
226 10F-1 -0.01335 0.01297 0.00354 -0.00948 -0.03868
|
|
227 10F+2 0.10603 -0.02018 0.02892 -0.01253 -0.00637
|
|
228 10F-2 -0.06009 -0.01315 -0.04556 0.04526 0.04054
|
|
229 10F+3 -0.06387 0.03160 -0.02869 -0.01340 0.05101
|
|
230 10F-3 -0.06887 0.03296 0.01201 0.02758 0.00326
|
|
216 217 218 219 220
|
|
V V V V V
|
|
Eigenvalues -- 12.36945 12.38193 12.52626 12.65464 12.75370
|
|
1 1 C 1S -0.00130 0.00000 0.00000 0.01084 0.00000
|
|
2 2S 0.00604 0.00000 0.00000 0.00802 0.00000
|
|
3 3S -0.02534 0.00000 0.00000 0.02399 0.00000
|
|
4 4S 0.40388 0.00000 0.00000 -0.20305 0.00000
|
|
5 5S 0.27420 0.00000 0.00000 -0.19351 0.00000
|
|
6 6PX -0.17364 0.00000 0.00000 -0.82438 0.00000
|
|
7 6PY -0.00246 0.00000 0.00000 -0.17821 0.00000
|
|
8 6PZ 0.00000 -0.10938 -0.56777 0.00000 -0.99743
|
|
9 7PX 0.44813 0.00000 0.00000 2.95433 0.00000
|
|
10 7PY -0.18111 0.00000 0.00000 0.68914 0.00000
|
|
11 7PZ 0.00000 0.28972 1.81189 0.00000 3.83718
|
|
12 8PX 1.58008 0.00000 0.00000 5.25471 0.00000
|
|
13 8PY 0.33856 0.00000 0.00000 0.68689 0.00000
|
|
14 8PZ 0.00000 1.22200 4.52844 0.00000 4.87939
|
|
15 9PX 0.11438 0.00000 0.00000 0.65876 0.00000
|
|
16 9PY -0.02348 0.00000 0.00000 0.08047 0.00000
|
|
17 9PZ 0.00000 0.15251 0.58216 0.00000 0.42167
|
|
18 10D 0 -0.00145 0.00000 0.00000 0.14347 0.00000
|
|
19 10D+1 0.00000 0.00947 0.03332 0.00000 0.13609
|
|
20 10D-1 0.00000 0.11515 0.25269 0.00000 0.05025
|
|
21 10D+2 -0.11325 0.00000 0.00000 -0.00968 0.00000
|
|
22 10D-2 0.18256 0.00000 0.00000 0.24352 0.00000
|
|
23 11D 0 0.33437 0.00000 0.00000 2.36394 0.00000
|
|
24 11D+1 0.00000 0.32433 1.71094 0.00000 2.95046
|
|
25 11D-1 0.00000 -0.16462 0.49487 0.00000 2.81314
|
|
26 11D+2 -0.21938 0.00000 0.00000 -1.10115 0.00000
|
|
27 11D-2 -0.14742 0.00000 0.00000 0.93857 0.00000
|
|
28 12D 0 0.24039 0.00000 0.00000 1.04349 0.00000
|
|
29 12D+1 0.00000 0.24131 1.14706 0.00000 0.91421
|
|
30 12D-1 0.00000 -0.25969 0.02224 0.00000 1.28978
|
|
31 12D+2 -0.10289 0.00000 0.00000 -0.61731 0.00000
|
|
32 12D-2 0.13868 0.00000 0.00000 0.14631 0.00000
|
|
33 13F 0 0.00000 -0.05732 0.02580 0.00000 0.15822
|
|
34 13F+1 -0.07206 0.00000 0.00000 0.08087 0.00000
|
|
35 13F-1 0.09092 0.00000 0.00000 0.44506 0.00000
|
|
36 13F+2 0.00000 -0.02695 -0.03691 0.00000 0.08960
|
|
37 13F-2 0.00000 0.07592 0.39606 0.00000 0.77127
|
|
38 13F+3 -0.10343 0.00000 0.00000 0.12931 0.00000
|
|
39 13F-3 -0.09685 0.00000 0.00000 -0.36973 0.00000
|
|
40 14F 0 0.00000 -0.60393 -0.12929 0.00000 0.23631
|
|
41 14F+1 -0.17965 0.00000 0.00000 -0.00551 0.00000
|
|
42 14F-1 0.29613 0.00000 0.00000 0.48051 0.00000
|
|
43 14F+2 0.00000 -0.20392 -0.54834 0.00000 0.31441
|
|
44 14F-2 0.00000 0.35431 0.47305 0.00000 1.08998
|
|
45 14F+3 -0.72554 0.00000 0.00000 -0.07106 0.00000
|
|
46 14F-3 -0.40386 0.00000 0.00000 -0.23140 0.00000
|
|
47 15G 0 0.00447 0.00000 0.00000 -0.11514 0.00000
|
|
48 15G+1 0.00000 0.00659 0.10004 0.00000 0.17564
|
|
49 15G-1 0.00000 0.08165 0.29235 0.00000 0.17967
|
|
50 15G+2 -0.13517 0.00000 0.00000 0.16154 0.00000
|
|
51 15G-2 0.15240 0.00000 0.00000 0.15076 0.00000
|
|
52 15G+3 0.00000 -0.02970 -0.10348 0.00000 -0.13709
|
|
53 15G-3 0.00000 0.14009 0.23134 0.00000 0.11827
|
|
54 15G+4 -0.12623 0.00000 0.00000 0.00934 0.00000
|
|
55 15G-4 0.44008 0.00000 0.00000 0.32271 0.00000
|
|
56 2 O 1S -0.01075 0.00000 0.00000 0.01929 0.00000
|
|
57 2S 0.01574 0.00000 0.00000 -0.01825 0.00000
|
|
58 3S -0.06897 0.00000 0.00000 -0.31462 0.00000
|
|
59 4S 1.43076 0.00000 0.00000 0.56538 0.00000
|
|
60 5S 0.12019 0.00000 0.00000 1.59321 0.00000
|
|
61 6PX -0.35663 0.00000 0.00000 -0.11644 0.00000
|
|
62 6PY -0.46198 0.00000 0.00000 0.36805 0.00000
|
|
63 6PZ 0.00000 -0.41702 -0.15688 0.00000 0.16887
|
|
64 7PX 0.83444 0.00000 0.00000 0.25121 0.00000
|
|
65 7PY 0.65755 0.00000 0.00000 -0.73816 0.00000
|
|
66 7PZ 0.00000 0.77199 0.34812 0.00000 -0.34089
|
|
67 8PX -0.32050 0.00000 0.00000 0.15356 0.00000
|
|
68 8PY -0.21680 0.00000 0.00000 0.77784 0.00000
|
|
69 8PZ 0.00000 -1.02320 -0.67639 0.00000 0.51080
|
|
70 9PX 0.20218 0.00000 0.00000 -0.03391 0.00000
|
|
71 9PY -0.31910 0.00000 0.00000 0.30454 0.00000
|
|
72 9PZ 0.00000 -0.27808 -0.34086 0.00000 0.23940
|
|
73 10D 0 -0.10383 0.00000 0.00000 0.10102 0.00000
|
|
74 10D+1 0.00000 0.31807 -0.28771 0.00000 0.16429
|
|
75 10D-1 0.00000 -0.19782 0.01413 0.00000 0.21540
|
|
76 10D+2 0.11207 0.00000 0.00000 -0.08557 0.00000
|
|
77 10D-2 0.46873 0.00000 0.00000 -0.02705 0.00000
|
|
78 11D 0 -0.07037 0.00000 0.00000 -0.07026 0.00000
|
|
79 11D+1 0.00000 -0.13470 0.17180 0.00000 -0.13438
|
|
80 11D-1 0.00000 0.16652 0.08602 0.00000 -0.24202
|
|
81 11D+2 0.08462 0.00000 0.00000 0.16453 0.00000
|
|
82 11D-2 -0.25552 0.00000 0.00000 -0.00528 0.00000
|
|
83 12D 0 0.19235 0.00000 0.00000 -0.38082 0.00000
|
|
84 12D+1 0.00000 -0.10306 0.11980 0.00000 0.05879
|
|
85 12D-1 0.00000 -0.58374 -1.00049 0.00000 0.70172
|
|
86 12D+2 0.30524 0.00000 0.00000 -0.08607 0.00000
|
|
87 12D-2 -0.48132 0.00000 0.00000 -0.54967 0.00000
|
|
88 13F 0 0.00000 -0.91649 -0.13996 0.00000 0.22615
|
|
89 13F+1 -0.23205 0.00000 0.00000 -0.04674 0.00000
|
|
90 13F-1 -0.66611 0.00000 0.00000 0.30892 0.00000
|
|
91 13F+2 0.00000 -0.00361 -0.97544 0.00000 0.47692
|
|
92 13F-2 0.00000 -0.62881 0.28259 0.00000 -0.23715
|
|
93 13F+3 -0.03869 0.00000 0.00000 -0.73227 0.00000
|
|
94 13F-3 0.34790 0.00000 0.00000 0.13574 0.00000
|
|
95 14F 0 0.00000 0.70771 0.28326 0.00000 -0.26237
|
|
96 14F+1 0.26265 0.00000 0.00000 0.04466 0.00000
|
|
97 14F-1 0.34778 0.00000 0.00000 -0.30227 0.00000
|
|
98 14F+2 0.00000 0.22309 0.93277 0.00000 -0.51951
|
|
99 14F-2 0.00000 0.46403 -0.17713 0.00000 0.20502
|
|
100 14F+3 0.68070 0.00000 0.00000 0.80895 0.00000
|
|
101 14F-3 0.00119 0.00000 0.00000 -0.21061 0.00000
|
|
102 15G 0 -0.14253 0.00000 0.00000 0.04918 0.00000
|
|
103 15G+1 0.00000 0.01551 -0.01859 0.00000 0.00370
|
|
104 15G-1 0.00000 0.13351 0.21654 0.00000 -0.11170
|
|
105 15G+2 -0.03211 0.00000 0.00000 0.05360 0.00000
|
|
106 15G-2 -0.01190 0.00000 0.00000 0.03726 0.00000
|
|
107 15G+3 0.00000 0.00071 0.10027 0.00000 -0.07313
|
|
108 15G-3 0.00000 0.19287 0.22282 0.00000 -0.11272
|
|
109 15G+4 0.32360 0.00000 0.00000 0.18817 0.00000
|
|
110 15G-4 0.49687 0.00000 0.00000 0.18969 0.00000
|
|
111 3 H 1S -0.11612 0.00000 0.00000 -0.90930 0.00000
|
|
112 2S 0.50198 0.00000 0.00000 2.92352 0.00000
|
|
113 3S 1.22289 0.00000 0.00000 4.93965 0.00000
|
|
114 4S 0.04060 0.00000 0.00000 0.20571 0.00000
|
|
115 5PX -0.02765 0.00000 0.00000 -0.34865 0.00000
|
|
116 5PY -0.08311 0.00000 0.00000 0.13931 0.00000
|
|
117 5PZ 0.00000 0.02735 -0.10813 0.00000 -0.10363
|
|
118 6PX 0.53138 0.00000 0.00000 2.60333 0.00000
|
|
119 6PY 0.23996 0.00000 0.00000 -0.78510 0.00000
|
|
120 6PZ 0.00000 -0.08225 0.32834 0.00000 0.31895
|
|
121 7PX 0.50645 0.00000 0.00000 1.69059 0.00000
|
|
122 7PY -0.07647 0.00000 0.00000 -0.68636 0.00000
|
|
123 7PZ 0.00000 0.00786 0.23893 0.00000 0.01090
|
|
124 8D 0 0.00962 0.00000 0.00000 -0.28534 0.00000
|
|
125 8D+1 0.00000 -0.01275 0.01631 0.00000 0.03200
|
|
126 8D-1 0.00000 -0.02652 0.00857 0.00000 0.00088
|
|
127 8D+2 0.17322 0.00000 0.00000 0.42292 0.00000
|
|
128 8D-2 -0.03449 0.00000 0.00000 -0.24013 0.00000
|
|
129 9D 0 -0.14506 0.00000 0.00000 -0.49579 0.00000
|
|
130 9D+1 0.00000 -0.00624 0.22518 0.00000 0.21493
|
|
131 9D-1 0.00000 0.11752 -0.07715 0.00000 0.02252
|
|
132 9D+2 0.18125 0.00000 0.00000 0.61672 0.00000
|
|
133 9D-2 0.05924 0.00000 0.00000 -0.43705 0.00000
|
|
134 10F 0 0.00000 0.04339 -0.02691 0.00000 -0.04751
|
|
135 10F+1 -0.01785 0.00000 0.00000 -0.25496 0.00000
|
|
136 10F-1 0.00748 0.00000 0.00000 0.06179 0.00000
|
|
137 10F+2 0.00000 0.04867 0.05971 0.00000 0.07592
|
|
138 10F-2 0.00000 0.02992 -0.03695 0.00000 0.01745
|
|
139 10F+3 0.11474 0.00000 0.00000 0.18564 0.00000
|
|
140 10F-3 -0.07148 0.00000 0.00000 -0.21651 0.00000
|
|
141 4 H 1S 0.23156 0.00000 0.00000 0.06548 0.00000
|
|
142 2S -0.32947 0.00000 0.00000 -0.52245 0.00000
|
|
143 3S -1.19003 0.00000 0.00000 -0.88510 0.00000
|
|
144 4S -0.03913 0.00000 0.00000 -0.03780 0.00000
|
|
145 5PX -0.38338 0.00000 0.00000 -0.10543 0.00000
|
|
146 5PY 0.05053 0.00000 0.00000 -0.05091 0.00000
|
|
147 5PZ 0.00000 0.00995 0.02112 0.00000 -0.02019
|
|
148 6PX 0.66140 0.00000 0.00000 0.38642 0.00000
|
|
149 6PY -0.49227 0.00000 0.00000 -0.26820 0.00000
|
|
150 6PZ 0.00000 0.22548 -0.23894 0.00000 0.12958
|
|
151 7PX 0.49879 0.00000 0.00000 0.28623 0.00000
|
|
152 7PY -0.20005 0.00000 0.00000 -0.26372 0.00000
|
|
153 7PZ 0.00000 0.11881 -0.12760 0.00000 -0.00402
|
|
154 8D 0 -0.03204 0.00000 0.00000 -0.01655 0.00000
|
|
155 8D+1 0.00000 0.11034 -0.10226 0.00000 0.02392
|
|
156 8D-1 0.00000 -0.06136 -0.01360 0.00000 0.00647
|
|
157 8D+2 0.24048 0.00000 0.00000 0.02120 0.00000
|
|
158 8D-2 0.32746 0.00000 0.00000 0.03564 0.00000
|
|
159 9D 0 0.19235 0.00000 0.00000 0.05797 0.00000
|
|
160 9D+1 0.00000 -0.20427 0.16872 0.00000 -0.07961
|
|
161 9D-1 0.00000 -0.01257 -0.06776 0.00000 0.03059
|
|
162 9D+2 -0.24963 0.00000 0.00000 -0.05738 0.00000
|
|
163 9D-2 0.36736 0.00000 0.00000 0.20784 0.00000
|
|
164 10F 0 0.00000 0.11696 -0.10872 0.00000 0.02634
|
|
165 10F+1 -0.04001 0.00000 0.00000 -0.00791 0.00000
|
|
166 10F-1 0.07188 0.00000 0.00000 -0.01553 0.00000
|
|
167 10F+2 0.00000 -0.10240 0.09571 0.00000 -0.04228
|
|
168 10F-2 0.00000 0.16949 -0.00207 0.00000 -0.02690
|
|
169 10F+3 -0.19007 0.00000 0.00000 0.11287 0.00000
|
|
170 10F-3 -0.30305 0.00000 0.00000 0.00895 0.00000
|
|
171 5 H 1S 0.06676 0.08768 0.55751 0.52760 1.03696
|
|
172 2S -0.31312 -0.32990 -1.82633 -1.67728 -3.54373
|
|
173 3S -0.76643 -0.74050 -3.46809 -2.65320 -4.73547
|
|
174 4S -0.03183 -0.04671 -0.14124 -0.07710 -0.07243
|
|
175 5PX -0.03788 0.04910 -0.08958 -0.15829 -0.12006
|
|
176 5PY 0.04488 0.02840 -0.11303 -0.11546 -0.09387
|
|
177 5PZ -0.00995 -0.08365 -0.17751 -0.14384 -0.38000
|
|
178 6PX 0.25454 -0.08089 0.73193 0.86140 1.21984
|
|
179 6PY -0.10764 -0.06393 0.60829 0.68002 1.05557
|
|
180 6PZ 0.19526 0.43249 1.37430 1.16679 2.72463
|
|
181 7PX 0.16710 0.01845 0.45149 0.49889 0.80289
|
|
182 7PY -0.00489 0.16087 0.68723 0.52900 0.54379
|
|
183 7PZ 0.24950 0.29465 0.96893 0.71635 1.52734
|
|
184 8D 0 -0.02017 -0.05110 -0.20833 -0.15446 -0.32910
|
|
185 8D+1 -0.03581 -0.02015 -0.21039 -0.20746 -0.39843
|
|
186 8D-1 -0.01926 -0.03015 -0.18969 -0.19313 -0.33917
|
|
187 8D+2 -0.04695 -0.01861 -0.06303 -0.03750 -0.01967
|
|
188 8D-2 -0.02020 -0.01185 -0.10338 -0.10548 -0.18597
|
|
189 9D 0 -0.06079 -0.18792 -0.22417 -0.10159 -0.71579
|
|
190 9D+1 -0.12755 -0.03239 -0.32961 -0.39394 -0.62858
|
|
191 9D-1 0.08976 -0.03731 -0.28121 -0.33005 -0.54155
|
|
192 9D+2 -0.06617 0.07246 0.11716 -0.00784 -0.09387
|
|
193 9D-2 -0.02096 0.07663 -0.16739 -0.22187 -0.26344
|
|
194 10F 0 0.02032 0.03505 0.03296 -0.03684 0.11986
|
|
195 10F+1 0.02544 0.04058 0.13618 0.14198 0.30967
|
|
196 10F-1 -0.01137 0.04268 0.11679 0.12709 0.27419
|
|
197 10F+2 0.03503 -0.01212 -0.00635 0.01782 0.04474
|
|
198 10F-2 0.03667 -0.00236 0.12807 0.15629 0.22786
|
|
199 10F+3 0.02677 -0.01322 -0.06331 -0.01996 -0.03351
|
|
200 10F-3 0.02987 -0.01788 0.00890 0.04373 0.09537
|
|
201 6 H 1S 0.06676 -0.08768 -0.55751 0.52760 -1.03696
|
|
202 2S -0.31312 0.32990 1.82633 -1.67728 3.54373
|
|
203 3S -0.76643 0.74050 3.46809 -2.65320 4.73547
|
|
204 4S -0.03183 0.04671 0.14124 -0.07710 0.07243
|
|
205 5PX -0.03788 -0.04910 0.08958 -0.15829 0.12006
|
|
206 5PY 0.04488 -0.02840 0.11303 -0.11546 0.09387
|
|
207 5PZ 0.00995 -0.08365 -0.17751 0.14384 -0.38000
|
|
208 6PX 0.25454 0.08089 -0.73193 0.86140 -1.21984
|
|
209 6PY -0.10764 0.06393 -0.60829 0.68002 -1.05557
|
|
210 6PZ -0.19526 0.43249 1.37430 -1.16679 2.72463
|
|
211 7PX 0.16710 -0.01845 -0.45149 0.49889 -0.80289
|
|
212 7PY -0.00489 -0.16087 -0.68723 0.52900 -0.54379
|
|
213 7PZ -0.24950 0.29465 0.96893 -0.71635 1.52734
|
|
214 8D 0 -0.02017 0.05110 0.20833 -0.15446 0.32910
|
|
215 8D+1 0.03581 -0.02015 -0.21039 0.20746 -0.39843
|
|
216 8D-1 0.01926 -0.03015 -0.18969 0.19313 -0.33917
|
|
217 8D+2 -0.04695 0.01861 0.06303 -0.03750 0.01967
|
|
218 8D-2 -0.02020 0.01185 0.10338 -0.10548 0.18597
|
|
219 9D 0 -0.06079 0.18792 0.22417 -0.10159 0.71579
|
|
220 9D+1 0.12755 -0.03239 -0.32961 0.39394 -0.62858
|
|
221 9D-1 -0.08976 -0.03731 -0.28121 0.33005 -0.54155
|
|
222 9D+2 -0.06617 -0.07246 -0.11716 -0.00784 0.09387
|
|
223 9D-2 -0.02096 -0.07663 0.16739 -0.22187 0.26344
|
|
224 10F 0 -0.02032 0.03505 0.03296 0.03684 0.11986
|
|
225 10F+1 0.02544 -0.04058 -0.13618 0.14198 -0.30967
|
|
226 10F-1 -0.01137 -0.04268 -0.11679 0.12709 -0.27419
|
|
227 10F+2 -0.03503 -0.01212 -0.00635 -0.01782 0.04474
|
|
228 10F-2 -0.03667 -0.00236 0.12807 -0.15629 0.22786
|
|
229 10F+3 0.02677 0.01322 0.06331 -0.01996 0.03351
|
|
230 10F-3 0.02987 0.01788 -0.00890 0.04373 -0.09537
|
|
221 222 223 224 225
|
|
V V V V V
|
|
Eigenvalues -- 12.90190 12.97898 13.19084 13.50163 14.46479
|
|
1 1 C 1S -0.00457 0.00660 0.00000 -0.00943 0.00000
|
|
2 2S -0.01164 -0.01580 0.00000 -0.07746 0.00000
|
|
3 3S -0.16556 -0.82591 0.00000 -1.46599 0.00000
|
|
4 4S 0.24470 2.38260 0.00000 3.42682 0.00000
|
|
5 5S 0.45697 -0.01518 0.00000 1.31494 0.00000
|
|
6 6PX -0.80550 -0.01815 0.00000 -0.00013 0.00000
|
|
7 6PY 0.06932 -0.34476 0.00000 0.29795 0.00000
|
|
8 6PZ 0.00000 0.00000 0.13290 0.00000 -0.00509
|
|
9 7PX 3.26002 0.19345 0.00000 -0.05757 0.00000
|
|
10 7PY -0.26756 1.48329 0.00000 -0.49809 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.59200 0.00000 0.05987
|
|
12 8PX 3.92114 -0.29579 0.00000 0.30971 0.00000
|
|
13 8PY -0.61855 0.92391 0.00000 -1.52193 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.67848 0.00000 -0.04417
|
|
15 9PX 0.44086 -0.08370 0.00000 0.03077 0.00000
|
|
16 9PY -0.16459 0.16089 0.00000 -0.31670 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.23890 0.00000 -0.05894
|
|
18 10D 0 0.04946 0.13094 0.00000 0.10163 0.00000
|
|
19 10D+1 0.00000 0.00000 0.03917 0.00000 0.00383
|
|
20 10D-1 0.00000 0.00000 0.13288 0.00000 0.00744
|
|
21 10D+2 -0.11985 0.14962 0.00000 0.20422 0.00000
|
|
22 10D-2 -0.10427 -0.03925 0.00000 0.04044 0.00000
|
|
23 11D 0 2.16325 0.60363 0.00000 -0.66787 0.00000
|
|
24 11D+1 0.00000 0.00000 -0.69805 0.00000 0.04062
|
|
25 11D-1 0.00000 0.00000 -0.65112 0.00000 0.01217
|
|
26 11D+2 -2.01822 0.85689 0.00000 -1.24871 0.00000
|
|
27 11D-2 2.46648 0.45364 0.00000 -0.10572 0.00000
|
|
28 12D 0 0.65879 -0.12415 0.00000 -0.21789 0.00000
|
|
29 12D+1 0.00000 0.00000 -0.50001 0.00000 -0.01984
|
|
30 12D-1 0.00000 0.00000 0.18771 0.00000 -0.12153
|
|
31 12D+2 -0.70482 0.17038 0.00000 -0.63634 0.00000
|
|
32 12D-2 1.11826 0.46086 0.00000 -0.13270 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.07434 0.00000 0.00661
|
|
34 13F+1 -0.04699 0.29709 0.00000 -0.06519 0.00000
|
|
35 13F-1 0.52962 0.01721 0.00000 0.15171 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.08316 0.00000 0.00462
|
|
37 13F-2 0.00000 0.00000 -0.10846 0.00000 0.01561
|
|
38 13F+3 0.36592 -0.00974 0.00000 0.03840 0.00000
|
|
39 13F-3 -0.29497 -0.04096 0.00000 0.20552 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.49251 0.00000 -0.06493
|
|
41 14F+1 0.07657 0.52321 0.00000 -0.08710 0.00000
|
|
42 14F-1 0.84947 0.50358 0.00000 0.46164 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.57715 0.00000 -0.00831
|
|
44 14F-2 0.00000 0.00000 -0.12370 0.00000 0.04004
|
|
45 14F+3 0.84093 -0.01017 0.00000 -0.14779 0.00000
|
|
46 14F-3 -0.63713 0.10021 0.00000 0.69462 0.00000
|
|
47 15G 0 -0.18729 0.15193 0.00000 0.07510 0.00000
|
|
48 15G+1 0.00000 0.00000 -0.14880 0.00000 0.00535
|
|
49 15G-1 0.00000 0.00000 0.24713 0.00000 -0.00873
|
|
50 15G+2 0.06305 0.15111 0.00000 0.13166 0.00000
|
|
51 15G-2 0.00174 0.14207 0.00000 0.09566 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.01813 0.00000 -0.00206
|
|
53 15G-3 0.00000 0.00000 0.22191 0.00000 -0.04273
|
|
54 15G+4 -0.08284 0.13962 0.00000 0.19167 0.00000
|
|
55 15G-4 0.02837 -0.06498 0.00000 0.01770 0.00000
|
|
56 2 O 1S -0.01983 0.02235 0.00000 -0.06223 0.00000
|
|
57 2S 0.01676 -0.00907 0.00000 0.09394 0.00000
|
|
58 3S 0.30752 -0.01775 0.00000 1.29265 0.00000
|
|
59 4S -0.57976 -0.93177 0.00000 -1.90744 0.00000
|
|
60 5S -2.15859 1.09142 0.00000 -1.52484 0.00000
|
|
61 6PX 0.20380 0.00600 0.00000 -0.18085 0.00000
|
|
62 6PY -0.23160 0.57448 0.00000 0.12642 0.00000
|
|
63 6PZ 0.00000 0.00000 -0.05650 0.00000 0.19889
|
|
64 7PX -0.46917 0.01822 0.00000 0.61678 0.00000
|
|
65 7PY 0.55265 -1.15285 0.00000 0.02492 0.00000
|
|
66 7PZ 0.00000 0.00000 0.19530 0.00000 -0.17238
|
|
67 8PX 0.35274 -0.36400 0.00000 -0.67490 0.00000
|
|
68 8PY -0.93641 1.17114 0.00000 -2.40172 0.00000
|
|
69 8PZ 0.00000 0.00000 -0.67805 0.00000 -1.63846
|
|
70 9PX -0.03280 -0.11847 0.00000 0.23015 0.00000
|
|
71 9PY -0.46723 0.81417 0.00000 -0.42617 0.00000
|
|
72 9PZ 0.00000 0.00000 0.23537 0.00000 -0.05110
|
|
73 10D 0 -0.07574 -0.16467 0.00000 -1.18968 0.00000
|
|
74 10D+1 0.00000 0.00000 0.38961 0.00000 1.20357
|
|
75 10D-1 0.00000 0.00000 1.29005 0.00000 -0.41914
|
|
76 10D+2 0.11654 0.04164 0.00000 -0.35457 0.00000
|
|
77 10D-2 -0.06213 0.28559 0.00000 0.30342 0.00000
|
|
78 11D 0 0.04865 0.25766 0.00000 1.15201 0.00000
|
|
79 11D+1 0.00000 0.00000 -0.39837 0.00000 -1.89142
|
|
80 11D-1 0.00000 0.00000 -1.20336 0.00000 0.65005
|
|
81 11D+2 -0.20434 0.15575 0.00000 0.51153 0.00000
|
|
82 11D-2 -0.01131 -0.26794 0.00000 -0.51438 0.00000
|
|
83 12D 0 0.44451 -0.37512 0.00000 0.09332 0.00000
|
|
84 12D+1 0.00000 0.00000 0.13311 0.00000 -0.64993
|
|
85 12D-1 0.00000 0.00000 0.09133 0.00000 0.15850
|
|
86 12D+2 0.19060 -1.53504 0.00000 0.17438 0.00000
|
|
87 12D-2 0.93842 0.25421 0.00000 -0.00939 0.00000
|
|
88 13F 0 0.00000 0.00000 -0.04973 0.00000 0.19487
|
|
89 13F+1 0.11710 0.00735 0.00000 -0.08210 0.00000
|
|
90 13F-1 -0.26272 0.30297 0.00000 0.14955 0.00000
|
|
91 13F+2 0.00000 0.00000 -0.13078 0.00000 -0.23094
|
|
92 13F-2 0.00000 0.00000 -0.04914 0.00000 0.13732
|
|
93 13F+3 0.71832 0.56071 0.00000 -0.06506 0.00000
|
|
94 13F-3 -0.26099 0.90621 0.00000 -0.21806 0.00000
|
|
95 14F 0 0.00000 0.00000 0.26894 0.00000 0.66412
|
|
96 14F+1 -0.16811 0.03437 0.00000 0.24096 0.00000
|
|
97 14F-1 0.36232 -0.32573 0.00000 0.15541 0.00000
|
|
98 14F+2 0.00000 0.00000 0.25800 0.00000 -0.67639
|
|
99 14F-2 0.00000 0.00000 0.04655 0.00000 0.51416
|
|
100 14F+3 -1.05040 -0.68956 0.00000 -0.25227 0.00000
|
|
101 14F-3 0.25669 -1.01173 0.00000 0.41332 0.00000
|
|
102 15G 0 -0.02218 0.04226 0.00000 -0.16299 0.00000
|
|
103 15G+1 0.00000 0.00000 0.04993 0.00000 0.55902
|
|
104 15G-1 0.00000 0.00000 0.18039 0.00000 -0.18286
|
|
105 15G+2 -0.06062 0.15338 0.00000 0.03592 0.00000
|
|
106 15G-2 -0.03938 -0.00896 0.00000 0.01559 0.00000
|
|
107 15G+3 0.00000 0.00000 -0.05700 0.00000 -0.31486
|
|
108 15G-3 0.00000 0.00000 0.15505 0.00000 0.40970
|
|
109 15G+4 -0.25955 0.10935 0.00000 -0.43012 0.00000
|
|
110 15G-4 -0.23994 -0.20615 0.00000 0.08259 0.00000
|
|
111 3 H 1S -1.06220 0.15924 0.00000 -0.04754 0.00000
|
|
112 2S 3.87781 -0.67052 0.00000 -0.02570 0.00000
|
|
113 3S 4.90196 -0.84181 0.00000 -0.09989 0.00000
|
|
114 4S 0.09731 -0.04082 0.00000 -0.06829 0.00000
|
|
115 5PX -0.38384 -0.00387 0.00000 -0.00589 0.00000
|
|
116 5PY 0.02501 -0.10186 0.00000 0.09419 0.00000
|
|
117 5PZ 0.00000 0.00000 0.04513 0.00000 0.00361
|
|
118 6PX 3.23180 -0.36575 0.00000 0.01700 0.00000
|
|
119 6PY -0.74559 0.39944 0.00000 -0.24191 0.00000
|
|
120 6PZ 0.00000 0.00000 -0.09004 0.00000 -0.00060
|
|
121 7PX 1.83193 -0.18345 0.00000 -0.09341 0.00000
|
|
122 7PY -0.36141 0.40256 0.00000 -0.10369 0.00000
|
|
123 7PZ 0.00000 0.00000 -0.18370 0.00000 0.02514
|
|
124 8D 0 -0.33181 0.04528 0.00000 -0.00728 0.00000
|
|
125 8D+1 0.00000 0.00000 0.02395 0.00000 0.00066
|
|
126 8D-1 0.00000 0.00000 0.00828 0.00000 -0.00585
|
|
127 8D+2 0.49249 -0.10273 0.00000 0.01601 0.00000
|
|
128 8D-2 -0.31025 0.06843 0.00000 -0.01390 0.00000
|
|
129 9D 0 -0.51174 0.10387 0.00000 -0.09669 0.00000
|
|
130 9D+1 0.00000 0.00000 -0.13228 0.00000 0.02181
|
|
131 9D-1 0.00000 0.00000 -0.06854 0.00000 0.03415
|
|
132 9D+2 0.94335 0.14236 0.00000 -0.08687 0.00000
|
|
133 9D-2 -0.44524 0.20889 0.00000 -0.13568 0.00000
|
|
134 10F 0 0.00000 0.00000 0.02837 0.00000 0.00385
|
|
135 10F+1 -0.28088 0.02833 0.00000 -0.04288 0.00000
|
|
136 10F-1 0.03535 -0.03935 0.00000 0.02586 0.00000
|
|
137 10F+2 0.00000 0.00000 -0.02998 0.00000 0.02225
|
|
138 10F-2 0.00000 0.00000 -0.03567 0.00000 0.00952
|
|
139 10F+3 0.29405 0.03437 0.00000 -0.05048 0.00000
|
|
140 10F-3 -0.29043 0.03800 0.00000 -0.02648 0.00000
|
|
141 4 H 1S 0.00547 -0.18578 0.00000 0.23442 0.00000
|
|
142 2S 0.36614 0.64682 0.00000 0.46532 0.00000
|
|
143 3S 1.00771 0.62504 0.00000 -0.88570 0.00000
|
|
144 4S -0.09491 0.12771 0.00000 -0.07673 0.00000
|
|
145 5PX 0.10325 0.06348 0.00000 -0.36676 0.00000
|
|
146 5PY 0.10385 -0.04775 0.00000 0.08248 0.00000
|
|
147 5PZ 0.00000 0.00000 -0.00792 0.00000 -0.24706
|
|
148 6PX -0.26651 -0.12252 0.00000 0.45652 0.00000
|
|
149 6PY 0.19969 0.60182 0.00000 0.31556 0.00000
|
|
150 6PZ 0.00000 0.00000 0.10716 0.00000 1.90283
|
|
151 7PX -0.35359 -0.21517 0.00000 0.37194 0.00000
|
|
152 7PY 0.18715 0.19581 0.00000 -0.17390 0.00000
|
|
153 7PZ 0.00000 0.00000 -0.01232 0.00000 0.38471
|
|
154 8D 0 0.05600 -0.07115 0.00000 -0.00481 0.00000
|
|
155 8D+1 0.00000 0.00000 -0.05360 0.00000 -0.80147
|
|
156 8D-1 0.00000 0.00000 0.04300 0.00000 0.25448
|
|
157 8D+2 -0.09874 -0.03628 0.00000 -0.22269 0.00000
|
|
158 8D-2 -0.12596 -0.01213 0.00000 -0.18697 0.00000
|
|
159 9D 0 -0.01703 0.02565 0.00000 0.20901 0.00000
|
|
160 9D+1 0.00000 0.00000 -0.05643 0.00000 -1.20707
|
|
161 9D-1 0.00000 0.00000 0.01720 0.00000 0.39224
|
|
162 9D+2 0.11924 -0.15596 0.00000 -0.34064 0.00000
|
|
163 9D-2 -0.20751 -0.27788 0.00000 -0.03306 0.00000
|
|
164 10F 0 0.00000 0.00000 -0.04300 0.00000 -0.58415
|
|
165 10F+1 -0.02523 0.03660 0.00000 -0.09892 0.00000
|
|
166 10F-1 0.00122 0.03827 0.00000 -0.03554 0.00000
|
|
167 10F+2 0.00000 0.00000 -0.01704 0.00000 0.61271
|
|
168 10F-2 0.00000 0.00000 -0.07825 0.00000 -0.43819
|
|
169 10F+3 -0.03929 0.00716 0.00000 0.30724 0.00000
|
|
170 10F-3 0.10965 -0.07961 0.00000 -0.00067 0.00000
|
|
171 5 H 1S 0.45780 0.22890 -0.21622 -0.03944 0.00452
|
|
172 2S -1.63843 -1.04947 0.71246 -0.03001 0.00340
|
|
173 3S -2.13789 -0.79232 0.69112 -0.48287 0.02662
|
|
174 4S -0.06004 -0.02089 0.06580 -0.08072 0.01574
|
|
175 5PX -0.17679 -0.03094 0.01554 0.00343 -0.00110
|
|
176 5PY -0.04345 -0.01989 0.09716 0.07801 0.01097
|
|
177 5PZ -0.09335 -0.02111 0.06709 0.00083 -0.01701
|
|
178 6PX 0.93886 0.34133 -0.17293 -0.00109 0.00344
|
|
179 6PY 0.47053 0.37730 -0.49056 -0.20089 -0.02760
|
|
180 6PZ 1.02187 0.50213 -0.40262 0.03129 0.04353
|
|
181 7PX 0.38593 0.07951 0.05113 0.13010 -0.02961
|
|
182 7PY 0.20960 0.09252 -0.29934 0.07500 0.03589
|
|
183 7PZ 0.65835 0.32927 -0.12741 0.13032 0.04409
|
|
184 8D 0 -0.12515 -0.05261 0.01113 -0.00282 0.00909
|
|
185 8D+1 -0.19419 -0.07840 0.08167 0.01038 -0.00508
|
|
186 8D-1 -0.12361 -0.12263 0.05829 0.00248 0.00489
|
|
187 8D+2 -0.01155 0.00470 -0.05496 -0.00780 -0.00023
|
|
188 8D-2 -0.07434 -0.07793 0.02055 0.01312 0.00034
|
|
189 9D 0 -0.13046 -0.05410 0.06151 -0.02435 -0.04507
|
|
190 9D+1 -0.43134 -0.11017 -0.00146 0.02273 -0.01536
|
|
191 9D-1 -0.23967 -0.17236 0.17715 0.10867 -0.01527
|
|
192 9D+2 -0.19567 0.01796 -0.07047 -0.07400 0.00808
|
|
193 9D-2 -0.10971 -0.07215 0.13426 0.02231 0.00654
|
|
194 10F 0 -0.02759 -0.00905 0.00161 0.02898 0.00077
|
|
195 10F+1 0.15876 0.03926 -0.04995 -0.02787 0.01537
|
|
196 10F-1 0.11810 0.08592 -0.00974 -0.02854 0.00531
|
|
197 10F+2 0.07362 -0.02141 0.04356 0.03547 -0.00118
|
|
198 10F-2 0.07259 0.07609 -0.01615 -0.01962 -0.00159
|
|
199 10F+3 0.01620 -0.01545 0.04528 0.02453 -0.00319
|
|
200 10F-3 0.04510 0.02637 -0.01252 0.00783 -0.00122
|
|
201 6 H 1S 0.45780 0.22890 0.21622 -0.03944 -0.00452
|
|
202 2S -1.63843 -1.04947 -0.71246 -0.03001 -0.00340
|
|
203 3S -2.13789 -0.79232 -0.69112 -0.48287 -0.02662
|
|
204 4S -0.06004 -0.02089 -0.06580 -0.08072 -0.01574
|
|
205 5PX -0.17679 -0.03094 -0.01554 0.00343 0.00110
|
|
206 5PY -0.04345 -0.01989 -0.09716 0.07801 -0.01097
|
|
207 5PZ 0.09335 0.02111 0.06709 -0.00083 -0.01701
|
|
208 6PX 0.93886 0.34133 0.17293 -0.00109 -0.00344
|
|
209 6PY 0.47053 0.37730 0.49056 -0.20089 0.02760
|
|
210 6PZ -1.02187 -0.50213 -0.40262 -0.03129 0.04353
|
|
211 7PX 0.38593 0.07951 -0.05113 0.13010 0.02961
|
|
212 7PY 0.20960 0.09252 0.29934 0.07500 -0.03589
|
|
213 7PZ -0.65835 -0.32927 -0.12741 -0.13032 0.04409
|
|
214 8D 0 -0.12515 -0.05261 -0.01113 -0.00282 -0.00909
|
|
215 8D+1 0.19419 0.07840 0.08167 -0.01038 -0.00508
|
|
216 8D-1 0.12361 0.12263 0.05829 -0.00248 0.00489
|
|
217 8D+2 -0.01155 0.00470 0.05496 -0.00780 0.00023
|
|
218 8D-2 -0.07434 -0.07793 -0.02055 0.01312 -0.00034
|
|
219 9D 0 -0.13046 -0.05410 -0.06151 -0.02435 0.04507
|
|
220 9D+1 0.43134 0.11017 -0.00146 -0.02273 -0.01536
|
|
221 9D-1 0.23967 0.17236 0.17715 -0.10867 -0.01527
|
|
222 9D+2 -0.19567 0.01796 0.07047 -0.07400 -0.00808
|
|
223 9D-2 -0.10971 -0.07215 -0.13426 0.02231 -0.00654
|
|
224 10F 0 0.02759 0.00905 0.00161 -0.02898 0.00077
|
|
225 10F+1 0.15876 0.03926 0.04995 -0.02787 -0.01537
|
|
226 10F-1 0.11810 0.08592 0.00974 -0.02854 -0.00531
|
|
227 10F+2 -0.07362 0.02141 0.04356 -0.03547 -0.00118
|
|
228 10F-2 -0.07259 -0.07609 -0.01615 0.01962 -0.00159
|
|
229 10F+3 0.01620 -0.01545 -0.04528 0.02453 0.00319
|
|
230 10F-3 0.04510 0.02637 0.01252 0.00783 0.00122
|
|
226 227 228 229 230
|
|
V V V V V
|
|
Eigenvalues -- 14.47131 14.65362 16.70542 26.73958 44.02914
|
|
1 1 C 1S 0.00094 -0.00435 0.01392 2.34900 0.01854
|
|
2 2S -0.04402 0.03206 0.01107 3.89875 0.05759
|
|
3 3S -1.29286 0.69585 0.00645 6.20407 1.00768
|
|
4 4S 3.59006 -1.25630 -0.00616 -2.15996 -2.43749
|
|
5 5S 0.47845 -0.32968 0.18560 0.42972 -0.23392
|
|
6 6PX -0.03989 0.05085 -0.01484 0.02223 0.01020
|
|
7 6PY 0.15307 -0.18774 -0.03926 -0.15552 -0.09863
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.25837 -0.17854 0.16900 -0.15537 -0.10654
|
|
10 7PY -0.34578 0.28346 0.10965 0.98941 0.13372
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX -0.24298 -0.32294 -0.49542 -0.08994 0.13721
|
|
13 8PY -1.46708 1.66254 0.32590 0.82549 1.71581
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.05536 -0.14381 -0.03702 -0.01262 -0.06185
|
|
16 9PY -0.16049 0.23566 -0.03160 0.11114 0.19906
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.07069 -0.06302 0.01034 0.03228 -0.08223
|
|
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 0.03584 -0.18004 -0.02757 0.06303 -0.10212
|
|
22 10D-2 -0.02046 0.03190 -0.01703 0.01513 0.01148
|
|
23 11D 0 -0.36786 0.21973 0.12863 0.31769 0.46115
|
|
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 -0.55553 1.02482 0.24064 0.65739 0.73884
|
|
27 11D-2 0.19913 -0.13019 0.08747 0.04037 -0.15653
|
|
28 12D 0 -0.33967 0.27187 -0.16777 0.08199 0.61673
|
|
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 -0.26839 0.46340 0.26467 0.23811 0.43105
|
|
32 12D-2 0.37958 0.18883 -0.10725 -0.06998 -0.34499
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.02552 0.04211 0.01677 0.48407 0.01794
|
|
35 13F-1 0.09503 -0.10936 0.00571 0.26974 -0.05873
|
|
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 0.00802 0.00911 -0.01215 -0.18510 -0.01560
|
|
39 13F-3 0.06568 -0.10630 -0.04037 0.27646 -0.08162
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.31476 0.09564 0.14226 -0.38155 -0.03645
|
|
42 14F-1 0.32778 -0.35915 -0.05836 -0.58325 -0.37060
|
|
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 -0.04641 -0.02811 0.05663 0.14792 0.04353
|
|
46 14F-3 0.26022 -0.29612 -0.01280 -0.53484 -0.34896
|
|
47 15G 0 0.03852 -0.05239 0.03997 -0.04509 -0.01250
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00495 -0.08372 0.00226 -0.06081 -0.00913
|
|
51 15G-2 0.04864 0.01292 -0.00697 -0.00030 -0.04589
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.02489 -0.14639 0.00782 -0.04206 -0.06836
|
|
55 15G-4 0.02202 -0.01495 0.00658 -0.00713 0.03350
|
|
56 2 O 1S 0.05223 -0.01068 -0.01201 0.00410 -2.21160
|
|
57 2S -0.04935 -0.00133 -0.09687 -0.00021 -3.19136
|
|
58 3S -0.25972 -0.27120 -2.62577 -0.14715 -3.75500
|
|
59 4S -1.75577 1.59949 9.20280 0.53854 4.37278
|
|
60 5S -1.50034 0.36397 4.76009 0.61207 2.71203
|
|
61 6PX 0.61270 -0.19010 -0.80109 0.01666 0.09077
|
|
62 6PY -0.30946 0.26640 0.28455 -0.03219 0.03018
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX -1.76766 0.66859 1.30474 -0.03587 -0.55908
|
|
65 7PY 1.09069 -0.62576 -0.52348 0.03194 -0.15685
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.92584 -1.07524 7.02308 -0.23277 1.82734
|
|
68 8PY -3.00651 0.44845 -1.92172 1.10237 1.07708
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.05007 -0.17685 1.52085 0.03779 0.39230
|
|
71 9PY -0.51134 0.20613 -0.31739 0.29146 0.23949
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 0.23945 0.11292 0.61724 -0.00477 0.11564
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 -0.43781 1.18166 -0.78518 0.03480 -0.02206
|
|
77 10D-2 0.97051 0.65654 0.59914 -0.02663 0.04642
|
|
78 11D 0 0.02200 -0.30123 -1.68792 -0.02388 -0.21365
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 -0.08346 -1.54730 2.26323 -0.19645 -0.02441
|
|
82 11D-2 -1.06111 -1.26899 -1.68239 0.08692 -0.03019
|
|
83 12D 0 0.05667 0.04065 -1.14454 -0.07708 -0.85437
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 0.72240 -0.93756 1.42201 -0.04719 0.20687
|
|
87 12D-2 -0.42466 -0.34732 -0.98546 0.21862 -0.74950
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.31236 -0.09100 -0.35941 -0.00926 0.04868
|
|
90 13F-1 -0.12169 0.06818 0.12759 -0.03640 0.00398
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 -0.29858 -0.07791 0.31608 -0.00833 -0.06010
|
|
94 13F-3 0.15325 -0.26333 -0.38402 -0.08044 0.08339
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 -0.39386 0.23383 -0.81236 0.05308 -0.26451
|
|
97 14F-1 0.48258 0.03959 0.21788 -0.00214 -0.08204
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 -0.19475 -0.88040 0.58580 0.04599 0.31300
|
|
101 14F-3 -0.56181 -0.58642 -0.93117 0.23542 -0.50095
|
|
102 15G 0 0.05887 -0.00212 0.24633 -0.02949 0.05798
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 -0.10657 0.24571 -0.27692 -0.03622 -0.01188
|
|
106 15G-2 0.19625 0.14520 0.19988 -0.00421 0.03110
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 -0.35077 -0.48695 0.16916 -0.03276 0.08320
|
|
110 15G-4 -0.31843 -0.15106 -0.45599 0.03188 -0.06404
|
|
111 3 H 1S 0.02843 0.09687 0.02868 0.24440 -0.00544
|
|
112 2S -0.26358 -0.37751 -0.17055 -0.13008 0.15627
|
|
113 3S -0.19844 -0.40678 -0.57937 -0.84369 -0.15594
|
|
114 4S 0.04103 -0.07238 0.07136 -0.06640 -0.05574
|
|
115 5PX -0.02366 0.02202 -0.01428 0.22968 0.01982
|
|
116 5PY -0.03795 -0.01651 -0.02863 -0.08320 0.00163
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX 0.01563 -0.29652 -0.03590 -0.90590 -0.02426
|
|
119 6PY 0.11533 0.13053 0.11249 0.32254 -0.00105
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX 0.02071 -0.13184 -0.11556 -0.44957 -0.14559
|
|
122 7PY 0.23842 0.07776 -0.00586 0.16302 -0.14109
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 8D 0 -0.00442 0.04375 0.00614 0.07762 0.00674
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00621 -0.01250 0.00456 -0.12056 0.01840
|
|
128 8D-2 -0.00296 0.02055 0.03172 0.07830 0.00748
|
|
129 9D 0 0.01582 0.05263 0.01962 0.40682 0.02331
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 0.18556 -0.09255 0.07254 -0.52438 -0.10180
|
|
133 9D-2 -0.00973 0.06088 -0.02244 0.41388 0.02681
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 -0.01307 0.03528 -0.00068 0.24635 0.01831
|
|
136 10F-1 -0.01091 0.01661 -0.00153 -0.03273 0.00132
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.05686 -0.01055 0.02818 -0.17321 -0.00361
|
|
140 10F-3 -0.07786 0.02071 -0.02357 0.25551 0.02766
|
|
141 4 H 1S -0.50875 0.19086 1.32248 -0.00588 0.04794
|
|
142 2S -0.73282 0.26322 -7.53358 0.23790 -1.70368
|
|
143 3S 0.95232 0.52277 -6.64433 0.20190 -1.65650
|
|
144 4S -0.13055 0.15505 -0.05664 0.03383 0.05859
|
|
145 5PX 0.62024 -0.29302 0.35109 -0.01370 0.17031
|
|
146 5PY -0.32182 -0.14074 -0.12577 0.04883 -0.07106
|
|
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 6PX -0.56336 0.76660 5.35926 -0.24302 0.67473
|
|
149 6PY 1.20868 1.46178 -1.68757 -0.17704 -0.21263
|
|
150 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 7PX -0.39311 -0.03018 2.49349 -0.19785 0.54850
|
|
152 7PY 0.41272 0.57376 -0.91369 -0.02882 -0.09465
|
|
153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 8D 0 -0.13256 0.08046 0.70853 0.00177 0.00514
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 8D+2 -0.03312 -0.47625 -1.00717 0.04721 0.00387
|
|
158 8D-2 -0.50428 -0.47889 0.71100 0.01069 0.04388
|
|
159 9D 0 -0.42154 0.08335 0.80960 -0.05556 -0.04928
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+2 0.14915 -0.89856 -1.11597 0.14996 0.03066
|
|
163 9D-2 -0.97792 -0.78951 0.81659 0.06141 -0.04815
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.31220 -0.20034 -0.33419 0.00593 0.16407
|
|
166 10F-1 -0.24062 -0.14827 0.10631 0.00021 -0.04225
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 0.10039 0.75036 0.27322 -0.05032 -0.12736
|
|
170 10F-3 0.67419 0.28828 -0.36531 0.00192 0.12488
|
|
171 5 H 1S 0.03453 -0.00543 0.02070 0.21834 -0.00262
|
|
172 2S -0.33392 0.04177 -0.09553 0.05484 0.11991
|
|
173 3S -0.24519 -0.06700 0.04072 -0.71129 -0.10506
|
|
174 4S -0.01643 0.00627 -0.03256 -0.07666 -0.00728
|
|
175 5PX -0.00336 0.02363 0.00177 -0.09832 0.00777
|
|
176 5PY 0.00617 -0.01047 0.00267 -0.11374 -0.01569
|
|
177 5PZ 0.00244 0.00723 -0.00646 -0.19768 0.00364
|
|
178 6PX 0.08040 -0.08637 0.01661 0.34462 -0.05451
|
|
179 6PY 0.02896 0.04766 0.06495 0.36354 0.07607
|
|
180 6PZ 0.11178 -0.01501 0.04904 0.69340 -0.05636
|
|
181 7PX -0.06734 0.01707 -0.04955 0.16919 0.11917
|
|
182 7PY -0.00281 -0.04465 0.04438 0.26377 0.13682
|
|
183 7PZ 0.15229 0.03067 -0.00213 0.34770 -0.14316
|
|
184 8D 0 -0.01124 0.00565 0.00455 -0.07934 0.00254
|
|
185 8D+1 -0.01268 0.00535 -0.00626 -0.09027 0.00636
|
|
186 8D-1 0.00408 -0.01214 -0.01189 -0.07125 -0.01093
|
|
187 8D+2 -0.02562 0.01610 0.01128 -0.02171 0.01689
|
|
188 8D-2 -0.00944 0.01277 -0.01644 -0.03951 -0.00703
|
|
189 9D 0 -0.02879 -0.03675 -0.01285 -0.33623 0.06394
|
|
190 9D+1 0.00358 0.01864 -0.00437 -0.44949 0.00756
|
|
191 9D-1 0.01260 -0.01014 -0.03500 -0.43598 -0.04571
|
|
192 9D+2 0.03096 0.03211 -0.00910 0.05452 0.02231
|
|
193 9D-2 0.03187 -0.03102 -0.00473 -0.23192 -0.03229
|
|
194 10F 0 0.01724 0.00526 0.00382 0.03122 -0.01871
|
|
195 10F+1 0.00074 0.00240 -0.00011 0.24466 -0.00871
|
|
196 10F-1 -0.01223 0.01506 0.02129 0.20566 0.01403
|
|
197 10F+2 0.00961 -0.02325 0.00978 0.00562 -0.01926
|
|
198 10F-2 -0.01005 0.01020 0.01266 0.18270 0.01164
|
|
199 10F+3 0.01254 -0.01936 -0.01171 -0.05866 -0.01554
|
|
200 10F-3 -0.02030 0.00304 0.01206 0.06450 0.01418
|
|
201 6 H 1S 0.03453 -0.00543 0.02070 0.21834 -0.00262
|
|
202 2S -0.33392 0.04177 -0.09553 0.05484 0.11991
|
|
203 3S -0.24519 -0.06700 0.04072 -0.71129 -0.10506
|
|
204 4S -0.01643 0.00627 -0.03256 -0.07666 -0.00728
|
|
205 5PX -0.00336 0.02363 0.00177 -0.09832 0.00777
|
|
206 5PY 0.00617 -0.01047 0.00267 -0.11374 -0.01569
|
|
207 5PZ -0.00244 -0.00723 0.00646 0.19768 -0.00364
|
|
208 6PX 0.08040 -0.08637 0.01661 0.34462 -0.05451
|
|
209 6PY 0.02896 0.04766 0.06495 0.36354 0.07607
|
|
210 6PZ -0.11178 0.01501 -0.04904 -0.69340 0.05636
|
|
211 7PX -0.06734 0.01707 -0.04955 0.16919 0.11917
|
|
212 7PY -0.00281 -0.04465 0.04438 0.26377 0.13682
|
|
213 7PZ -0.15229 -0.03067 0.00213 -0.34770 0.14316
|
|
214 8D 0 -0.01124 0.00565 0.00455 -0.07934 0.00254
|
|
215 8D+1 0.01268 -0.00535 0.00626 0.09027 -0.00636
|
|
216 8D-1 -0.00408 0.01214 0.01189 0.07125 0.01093
|
|
217 8D+2 -0.02562 0.01610 0.01128 -0.02171 0.01689
|
|
218 8D-2 -0.00944 0.01277 -0.01644 -0.03951 -0.00703
|
|
219 9D 0 -0.02879 -0.03675 -0.01285 -0.33623 0.06394
|
|
220 9D+1 -0.00358 -0.01864 0.00437 0.44949 -0.00756
|
|
221 9D-1 -0.01260 0.01014 0.03500 0.43598 0.04571
|
|
222 9D+2 0.03096 0.03211 -0.00910 0.05452 0.02231
|
|
223 9D-2 0.03187 -0.03102 -0.00473 -0.23192 -0.03229
|
|
224 10F 0 -0.01724 -0.00526 -0.00382 -0.03122 0.01871
|
|
225 10F+1 0.00074 0.00240 -0.00011 0.24466 -0.00871
|
|
226 10F-1 -0.01223 0.01506 0.02129 0.20566 0.01403
|
|
227 10F+2 -0.00961 0.02325 -0.00978 -0.00562 0.01926
|
|
228 10F-2 0.01005 -0.01020 -0.01266 -0.18270 -0.01164
|
|
229 10F+3 0.01254 -0.01936 -0.01171 -0.05866 -0.01554
|
|
230 10F-3 -0.02030 0.00304 0.01206 0.06450 0.01418
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40509
|
|
2 2S -0.27522 0.19819
|
|
3 3S -0.01003 0.02809 0.04069
|
|
4 4S -0.05149 0.07798 0.08266 0.17236
|
|
5 5S -0.01025 0.01590 0.01664 0.03782 0.01356
|
|
6 6PX 0.00018 -0.00025 -0.00063 0.00074 0.00358
|
|
7 6PY -0.00194 0.00257 0.00214 0.00664 0.00634
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00015 -0.00033 -0.00118 0.00149 0.00689
|
|
10 7PY -0.00192 0.00348 0.00361 0.01184 0.01253
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00002 -0.00060 0.00216 0.00650
|
|
13 8PY -0.00371 0.00578 0.00587 0.01549 0.01187
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.00055 0.00087 0.00083 0.00241 0.00174
|
|
16 9PY -0.00176 0.00284 0.00328 0.00640 0.00168
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.00004 0.00006 0.00002 0.00027 0.00049
|
|
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 -0.00010 0.00014 0.00015 0.00039 0.00034
|
|
22 10D-2 0.00001 -0.00001 -0.00005 0.00013 0.00037
|
|
23 11D 0 0.00004 0.00001 0.00000 0.00050 0.00116
|
|
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 0.00014 -0.00001 0.00016 0.00047 0.00079
|
|
27 11D-2 -0.00014 0.00017 0.00003 0.00070 0.00100
|
|
28 12D 0 -0.00006 0.00009 0.00011 0.00023 0.00037
|
|
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 -0.00084 0.00133 0.00153 0.00293 0.00060
|
|
32 12D-2 0.00010 -0.00019 -0.00031 -0.00026 0.00052
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00010 0.00028 0.00040 0.00086 0.00025
|
|
35 13F-1 -0.00010 0.00026 0.00037 0.00073 0.00010
|
|
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 0.00003 -0.00010 -0.00017 -0.00028 0.00002
|
|
39 13F-3 -0.00012 0.00030 0.00042 0.00081 0.00004
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.00060 0.00093 0.00098 0.00216 0.00065
|
|
42 14F-1 -0.00082 0.00123 0.00128 0.00266 0.00048
|
|
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 0.00033 -0.00052 -0.00060 -0.00109 -0.00003
|
|
46 14F-3 -0.00069 0.00104 0.00107 0.00234 0.00055
|
|
47 15G 0 -0.00005 0.00008 0.00009 0.00017 -0.00001
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.00006 0.00009 0.00010 0.00020 0.00000
|
|
51 15G-2 -0.00008 0.00018 0.00024 0.00048 0.00009
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00011 0.00018 0.00021 0.00041 0.00001
|
|
55 15G-4 0.00002 -0.00005 -0.00006 -0.00017 -0.00009
|
|
56 2 O 1S 0.00079 -0.00110 -0.00082 -0.00179 -0.00039
|
|
57 2S -0.00131 0.00176 0.00111 0.00281 0.00011
|
|
58 3S -0.00111 0.00126 0.00017 0.00162 -0.00013
|
|
59 4S -0.00228 0.00309 0.00127 0.00518 -0.00031
|
|
60 5S 0.00326 -0.00496 -0.00649 -0.01005 -0.00033
|
|
61 6PX -0.00017 0.00035 0.00148 -0.00250 -0.00716
|
|
62 6PY -0.00523 0.00855 0.01018 0.01764 -0.00337
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX -0.00033 0.00067 0.00274 -0.00453 -0.01312
|
|
65 7PY -0.00963 0.01570 0.01862 0.03241 -0.00595
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX -0.00068 0.00133 0.00404 -0.00450 -0.01655
|
|
68 8PY -0.01149 0.01908 0.02311 0.03915 -0.00934
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX -0.00100 0.00179 0.00355 -0.00015 -0.00986
|
|
71 9PY -0.00412 0.00699 0.00928 0.01229 -0.00960
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00006 -0.00009 -0.00012 -0.00015 0.00010
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 0.00015 -0.00024 -0.00026 -0.00058 -0.00013
|
|
77 10D-2 -0.00006 0.00010 0.00011 0.00022 0.00001
|
|
78 11D 0 0.00037 -0.00063 -0.00079 -0.00122 0.00040
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00067 -0.00114 -0.00128 -0.00278 -0.00047
|
|
82 11D-2 -0.00020 0.00033 0.00037 0.00075 0.00007
|
|
83 12D 0 0.00041 -0.00077 -0.00108 -0.00138 0.00106
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 0.00085 -0.00153 -0.00186 -0.00352 0.00019
|
|
87 12D-2 -0.00054 0.00081 0.00093 0.00147 -0.00046
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 -0.00001 0.00001 0.00000 0.00005 0.00006
|
|
90 13F-1 0.00005 -0.00008 -0.00010 -0.00019 -0.00001
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 -0.00001 0.00002 0.00003 0.00002 -0.00005
|
|
94 13F-3 0.00003 -0.00005 -0.00006 -0.00009 0.00004
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00002 -0.00002 -0.00004 0.00003 0.00014
|
|
97 14F-1 0.00024 -0.00042 -0.00050 -0.00088 0.00016
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 -0.00002 0.00004 0.00004 0.00007 -0.00003
|
|
101 14F-3 0.00015 -0.00031 -0.00041 -0.00067 0.00019
|
|
102 15G 0 -0.00001 0.00003 0.00004 0.00006 -0.00002
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 -0.00001 0.00003 0.00005 0.00010 0.00000
|
|
106 15G-2 0.00001 -0.00001 -0.00001 -0.00002 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 -0.00002 0.00005 0.00007 0.00012 -0.00003
|
|
110 15G-4 -0.00001 0.00001 0.00001 0.00003 0.00002
|
|
111 3 H 1S -0.00360 0.00590 0.00684 0.01315 0.00146
|
|
112 2S -0.00886 0.01444 0.01675 0.03194 0.00318
|
|
113 3S -0.00861 0.01514 0.01914 0.03301 -0.00172
|
|
114 4S -0.00146 0.00244 0.00331 0.00411 -0.00292
|
|
115 5PX -0.00034 0.00058 0.00067 0.00136 0.00028
|
|
116 5PY 0.00008 -0.00013 -0.00016 -0.00029 0.00001
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX -0.00111 0.00175 0.00199 0.00375 0.00031
|
|
119 6PY 0.00026 -0.00043 -0.00050 -0.00087 0.00017
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX -0.00022 0.00081 0.00141 0.00211 -0.00055
|
|
122 7PY -0.00013 0.00006 -0.00011 0.00012 0.00056
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 8D 0 0.00004 -0.00007 -0.00009 -0.00018 -0.00002
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 -0.00007 0.00011 0.00014 0.00027 0.00005
|
|
128 8D-2 0.00003 -0.00005 -0.00007 -0.00013 0.00001
|
|
129 9D 0 0.00017 -0.00026 -0.00028 -0.00050 0.00001
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 -0.00022 0.00033 0.00036 0.00064 0.00000
|
|
133 9D-2 0.00010 -0.00017 -0.00020 -0.00032 0.00010
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00002 -0.00004 -0.00005 -0.00009 0.00000
|
|
136 10F-1 0.00001 -0.00001 0.00000 0.00000 -0.00001
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 -0.00001 0.00002 0.00003 0.00005 0.00001
|
|
140 10F-3 -0.00002 0.00001 -0.00001 -0.00001 0.00002
|
|
141 4 H 1S 0.00055 -0.00092 -0.00076 -0.00342 -0.00272
|
|
142 2S 0.00138 -0.00235 -0.00192 -0.00898 -0.00727
|
|
143 3S 0.00195 -0.00331 -0.00271 -0.01169 -0.00807
|
|
144 4S 0.00031 -0.00046 -0.00022 -0.00182 -0.00164
|
|
145 5PX -0.00009 0.00015 0.00015 0.00049 0.00028
|
|
146 5PY -0.00010 0.00015 0.00018 0.00020 -0.00023
|
|
147 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
148 6PX -0.00031 0.00056 0.00064 0.00164 0.00060
|
|
149 6PY -0.00021 0.00036 0.00051 0.00059 -0.00054
|
|
150 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
151 7PX -0.00038 0.00071 0.00088 0.00176 -0.00012
|
|
152 7PY -0.00011 0.00020 0.00033 0.00023 -0.00054
|
|
153 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
154 8D 0 0.00000 0.00000 0.00000 0.00005 0.00007
|
|
155 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
156 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
157 8D+2 0.00007 -0.00011 -0.00012 -0.00027 -0.00006
|
|
158 8D-2 0.00004 -0.00006 -0.00008 -0.00008 0.00012
|
|
159 9D 0 -0.00011 0.00016 0.00017 0.00035 0.00003
|
|
160 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
161 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
162 9D+2 0.00007 -0.00017 -0.00025 -0.00049 -0.00001
|
|
163 9D-2 -0.00008 0.00012 0.00010 0.00030 0.00015
|
|
164 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
165 10F+1 0.00001 -0.00002 -0.00002 -0.00006 -0.00001
|
|
166 10F-1 -0.00001 0.00001 0.00001 0.00002 0.00002
|
|
167 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
168 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
169 10F+3 -0.00002 0.00004 0.00006 0.00010 -0.00002
|
|
170 10F-3 -0.00001 0.00000 0.00000 -0.00003 -0.00003
|
|
171 5 H 1S -0.00355 0.00580 0.00632 0.01417 0.00507
|
|
172 2S -0.00862 0.01402 0.01523 0.03443 0.01283
|
|
173 3S -0.00841 0.01470 0.01639 0.03893 0.01728
|
|
174 4S -0.00084 0.00138 0.00114 0.00459 0.00458
|
|
175 5PX 0.00017 -0.00028 -0.00032 -0.00066 -0.00015
|
|
176 5PY 0.00011 -0.00019 -0.00021 -0.00044 -0.00010
|
|
177 5PZ 0.00030 -0.00050 -0.00056 -0.00122 -0.00040
|
|
178 6PX 0.00040 -0.00064 -0.00071 -0.00155 -0.00051
|
|
179 6PY 0.00039 -0.00063 -0.00069 -0.00143 -0.00029
|
|
180 6PZ 0.00083 -0.00132 -0.00142 -0.00322 -0.00122
|
|
181 7PX 0.00013 -0.00042 -0.00065 -0.00123 -0.00013
|
|
182 7PY 0.00001 -0.00020 -0.00035 -0.00073 -0.00011
|
|
183 7PZ 0.00002 -0.00041 -0.00063 -0.00197 -0.00156
|
|
184 8D 0 -0.00005 0.00008 0.00009 0.00022 0.00009
|
|
185 8D+1 -0.00005 0.00009 0.00011 0.00023 0.00008
|
|
186 8D-1 -0.00003 0.00007 0.00008 0.00018 0.00006
|
|
187 8D+2 -0.00001 0.00002 0.00002 0.00004 0.00001
|
|
188 8D-2 -0.00002 0.00003 0.00004 0.00009 0.00003
|
|
189 9D 0 -0.00009 0.00013 0.00010 0.00035 0.00029
|
|
190 9D+1 -0.00015 0.00023 0.00023 0.00051 0.00017
|
|
191 9D-1 -0.00014 0.00021 0.00023 0.00048 0.00010
|
|
192 9D+2 0.00005 -0.00007 -0.00008 -0.00014 0.00003
|
|
193 9D-2 -0.00008 0.00012 0.00013 0.00026 0.00002
|
|
194 10F 0 0.00000 0.00000 0.00000 -0.00001 -0.00003
|
|
195 10F+1 0.00001 -0.00003 -0.00003 -0.00008 -0.00004
|
|
196 10F-1 -0.00001 0.00000 -0.00001 -0.00004 -0.00003
|
|
197 10F+2 0.00000 0.00000 0.00001 0.00001 -0.00001
|
|
198 10F-2 -0.00001 -0.00001 -0.00002 -0.00004 -0.00001
|
|
199 10F+3 0.00000 0.00001 0.00001 0.00002 0.00000
|
|
200 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
201 6 H 1S -0.00355 0.00580 0.00632 0.01417 0.00507
|
|
202 2S -0.00862 0.01402 0.01523 0.03443 0.01283
|
|
203 3S -0.00841 0.01470 0.01639 0.03893 0.01728
|
|
204 4S -0.00084 0.00138 0.00114 0.00459 0.00458
|
|
205 5PX 0.00017 -0.00028 -0.00032 -0.00066 -0.00015
|
|
206 5PY 0.00011 -0.00019 -0.00021 -0.00044 -0.00010
|
|
207 5PZ -0.00030 0.00050 0.00056 0.00122 0.00040
|
|
208 6PX 0.00040 -0.00064 -0.00071 -0.00155 -0.00051
|
|
209 6PY 0.00039 -0.00063 -0.00069 -0.00143 -0.00029
|
|
210 6PZ -0.00083 0.00132 0.00142 0.00322 0.00122
|
|
211 7PX 0.00013 -0.00042 -0.00065 -0.00123 -0.00013
|
|
212 7PY 0.00001 -0.00020 -0.00035 -0.00073 -0.00011
|
|
213 7PZ -0.00002 0.00041 0.00063 0.00197 0.00156
|
|
214 8D 0 -0.00005 0.00008 0.00009 0.00022 0.00009
|
|
215 8D+1 0.00005 -0.00009 -0.00011 -0.00023 -0.00008
|
|
216 8D-1 0.00003 -0.00007 -0.00008 -0.00018 -0.00006
|
|
217 8D+2 -0.00001 0.00002 0.00002 0.00004 0.00001
|
|
218 8D-2 -0.00002 0.00003 0.00004 0.00009 0.00003
|
|
219 9D 0 -0.00009 0.00013 0.00010 0.00035 0.00029
|
|
220 9D+1 0.00015 -0.00023 -0.00023 -0.00051 -0.00017
|
|
221 9D-1 0.00014 -0.00021 -0.00023 -0.00048 -0.00010
|
|
222 9D+2 0.00005 -0.00007 -0.00008 -0.00014 0.00003
|
|
223 9D-2 -0.00008 0.00012 0.00013 0.00026 0.00002
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00001 0.00003
|
|
225 10F+1 0.00001 -0.00003 -0.00003 -0.00008 -0.00004
|
|
226 10F-1 -0.00001 0.00000 -0.00001 -0.00004 -0.00003
|
|
227 10F+2 0.00000 0.00000 -0.00001 -0.00001 0.00001
|
|
228 10F-2 0.00001 0.00001 0.00002 0.00004 0.00001
|
|
229 10F+3 0.00000 0.00001 0.00001 0.00002 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
6 7 8 9 10
|
|
6 6PX 0.01361
|
|
7 6PY 0.00011 0.00912
|
|
8 6PZ 0.00000 0.00000 0.01327
|
|
9 7PX 0.02646 0.00014 0.00000 0.05146
|
|
10 7PY 0.00039 0.01824 0.00000 0.00061 0.03652
|
|
11 7PZ 0.00000 0.00000 0.02571 0.00000 0.00000
|
|
12 8PX 0.02996 -0.00061 0.00000 0.05831 -0.00089
|
|
13 8PY -0.00197 0.01848 0.00000 -0.00395 0.03689
|
|
14 8PZ 0.00000 0.00000 0.02657 0.00000 0.00000
|
|
15 9PX 0.00984 -0.00117 0.00000 0.01916 -0.00226
|
|
16 9PY -0.00214 0.00366 0.00000 -0.00416 0.00722
|
|
17 9PZ 0.00000 0.00000 0.00672 0.00000 0.00000
|
|
18 10D 0 0.00061 0.00047 0.00000 0.00118 0.00094
|
|
19 10D+1 0.00000 0.00000 0.00069 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00063 0.00000 0.00000
|
|
21 10D+2 -0.00044 0.00073 0.00000 -0.00086 0.00145
|
|
22 10D-2 0.00051 0.00010 0.00000 0.00100 0.00021
|
|
23 11D 0 0.00144 0.00133 0.00000 0.00279 0.00268
|
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196 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 6 H 1S -0.00001 0.00000 -0.00002 0.00004 -0.00015
|
|
202 2S -0.00004 0.00000 -0.00006 0.00008 -0.00042
|
|
203 3S -0.00010 -0.00001 -0.00012 -0.00007 -0.00098
|
|
204 4S -0.00005 -0.00001 -0.00005 -0.00004 -0.00041
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
208 6PX 0.00001 0.00000 0.00000 0.00001 0.00003
|
|
209 6PY 0.00000 0.00000 0.00000 0.00001 0.00003
|
|
210 6PZ 0.00000 0.00000 0.00000 0.00001 -0.00004
|
|
211 7PX 0.00001 0.00000 0.00001 0.00006 0.00008
|
|
212 7PY 0.00001 0.00000 0.00001 0.00002 0.00004
|
|
213 7PZ -0.00001 0.00000 -0.00001 0.00000 -0.00009
|
|
214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00001 0.00002
|
|
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
191 192 193 194 195
|
|
191 9D-1 0.00001
|
|
192 9D+2 0.00000 0.00001
|
|
193 9D-2 0.00001 0.00000 0.00000
|
|
194 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
195 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
197 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
198 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 6 H 1S -0.00009 -0.00006 -0.00008 -0.00002 0.00001
|
|
202 2S -0.00024 -0.00017 -0.00023 -0.00005 0.00004
|
|
203 3S -0.00051 -0.00042 -0.00037 -0.00007 0.00009
|
|
204 4S -0.00022 -0.00016 -0.00015 -0.00003 0.00004
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 6PX 0.00003 0.00001 0.00002 0.00000 0.00000
|
|
209 6PY 0.00001 0.00001 0.00001 0.00000 0.00000
|
|
210 6PZ -0.00002 -0.00002 -0.00002 0.00000 0.00000
|
|
211 7PX 0.00005 0.00003 0.00002 0.00000 -0.00001
|
|
212 7PY 0.00002 0.00002 0.00001 0.00000 0.00000
|
|
213 7PZ -0.00004 -0.00004 -0.00002 -0.00001 0.00001
|
|
214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 9D+1 0.00001 0.00001 0.00001 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
222 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 197 198 199 200
|
|
196 10F-1 0.00000
|
|
197 10F+2 0.00000 0.00000
|
|
198 10F-2 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 6 H 1S 0.00001 0.00001 0.00002 0.00000 0.00001
|
|
202 2S 0.00002 0.00002 0.00005 -0.00001 0.00003
|
|
203 3S 0.00005 0.00006 0.00009 0.00000 0.00007
|
|
204 4S 0.00002 0.00002 0.00004 0.00000 0.00003
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 7PX -0.00001 0.00000 -0.00001 0.00000 -0.00001
|
|
212 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 7PZ 0.00000 0.00001 0.00001 0.00000 0.00001
|
|
214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 202 203 204 205
|
|
201 6 H 1S 0.00540
|
|
202 2S 0.01426 0.03772
|
|
203 3S 0.02254 0.06017 0.10578
|
|
204 4S 0.00754 0.02033 0.03787 0.01437
|
|
205 5PX -0.00014 -0.00037 -0.00056 -0.00017 0.00001
|
|
206 5PY -0.00013 -0.00035 -0.00052 -0.00016 0.00000
|
|
207 5PZ 0.00028 0.00073 0.00103 0.00030 -0.00001
|
|
208 6PX -0.00071 -0.00189 -0.00314 -0.00108 0.00003
|
|
209 6PY -0.00066 -0.00174 -0.00272 -0.00092 0.00002
|
|
210 6PZ 0.00130 0.00344 0.00562 0.00190 -0.00003
|
|
211 7PX -0.00090 -0.00243 -0.00522 -0.00192 0.00004
|
|
212 7PY -0.00059 -0.00159 -0.00304 -0.00113 0.00001
|
|
213 7PZ 0.00172 0.00465 0.00928 0.00354 -0.00003
|
|
214 8D 0 0.00006 0.00016 0.00025 0.00008 0.00000
|
|
215 8D+1 -0.00008 -0.00021 -0.00033 -0.00011 0.00000
|
|
216 8D-1 -0.00007 -0.00020 -0.00031 -0.00011 0.00000
|
|
217 8D+2 0.00000 -0.00001 -0.00001 -0.00001 0.00000
|
|
218 8D-2 0.00005 0.00012 0.00020 0.00007 0.00000
|
|
219 9D 0 0.00023 0.00061 0.00111 0.00042 0.00000
|
|
220 9D+1 -0.00029 -0.00076 -0.00140 -0.00050 0.00001
|
|
221 9D-1 -0.00022 -0.00058 -0.00094 -0.00032 0.00001
|
|
222 9D+2 0.00006 0.00017 0.00044 0.00018 0.00000
|
|
223 9D-2 0.00009 0.00024 0.00036 0.00012 0.00000
|
|
224 10F 0 0.00001 0.00003 0.00006 0.00002 0.00000
|
|
225 10F+1 -0.00005 -0.00012 -0.00020 -0.00007 0.00000
|
|
226 10F-1 -0.00003 -0.00009 -0.00016 -0.00006 0.00000
|
|
227 10F+2 0.00001 0.00002 0.00006 0.00002 0.00000
|
|
228 10F-2 0.00003 0.00007 0.00012 0.00004 0.00000
|
|
229 10F+3 0.00001 0.00002 0.00001 0.00000 0.00000
|
|
230 10F-3 -0.00002 -0.00005 -0.00010 -0.00004 0.00000
|
|
206 207 208 209 210
|
|
206 5PY 0.00000
|
|
207 5PZ -0.00001 0.00002
|
|
208 6PX 0.00002 -0.00003 0.00012
|
|
209 6PY 0.00002 -0.00003 0.00008 0.00011
|
|
210 6PZ -0.00003 0.00007 -0.00016 -0.00015 0.00032
|
|
211 7PX 0.00002 -0.00002 0.00019 0.00011 -0.00023
|
|
212 7PY 0.00002 -0.00002 0.00009 0.00010 -0.00015
|
|
213 7PZ -0.00003 0.00007 -0.00024 -0.00017 0.00046
|
|
214 8D 0 0.00000 0.00000 -0.00001 -0.00001 0.00002
|
|
215 8D+1 0.00000 0.00000 0.00001 0.00001 -0.00002
|
|
216 8D-1 0.00000 0.00000 0.00001 0.00001 -0.00002
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 -0.00001 -0.00001 0.00001
|
|
219 9D 0 0.00000 0.00001 -0.00003 -0.00002 0.00006
|
|
220 9D+1 0.00001 -0.00001 0.00005 0.00003 -0.00007
|
|
221 9D-1 0.00001 -0.00001 0.00003 0.00004 -0.00005
|
|
222 9D+2 0.00000 0.00000 -0.00002 0.00000 0.00002
|
|
223 9D-2 0.00000 0.00000 -0.00002 -0.00002 0.00002
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00001 0.00001 -0.00001
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 212 213 214 215
|
|
211 7PX 0.00047
|
|
212 7PY 0.00019 0.00013
|
|
213 7PZ -0.00050 -0.00026 0.00099
|
|
214 8D 0 -0.00001 -0.00001 0.00002 0.00000
|
|
215 8D+1 0.00002 0.00001 -0.00002 0.00000 0.00000
|
|
216 8D-1 0.00001 0.00001 -0.00002 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 -0.00001 -0.00001 0.00002 0.00000 0.00000
|
|
219 9D 0 -0.00004 -0.00002 0.00012 0.00000 0.00000
|
|
220 9D+1 0.00009 0.00004 -0.00012 0.00000 0.00000
|
|
221 9D-1 0.00004 0.00003 -0.00006 0.00000 0.00000
|
|
222 9D+2 -0.00004 -0.00001 0.00005 0.00000 0.00000
|
|
223 9D-2 -0.00002 -0.00002 0.00002 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
225 10F+1 0.00001 0.00001 -0.00002 0.00000 0.00000
|
|
226 10F-1 0.00001 0.00000 -0.00002 0.00000 0.00000
|
|
227 10F+2 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
228 10F-2 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
216 217 218 219 220
|
|
216 8D-1 0.00000
|
|
217 8D+2 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00002
|
|
220 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00002
|
|
221 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 9D-1 0.00001
|
|
222 9D+2 0.00000 0.00001
|
|
223 9D-2 -0.00001 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 10F-1 0.00000
|
|
227 10F+2 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.40509
|
|
2 2S -0.27522 0.19819
|
|
3 3S -0.01003 0.02809 0.04069
|
|
4 4S -0.05149 0.07798 0.08266 0.17236
|
|
5 5S -0.01025 0.01590 0.01664 0.03782 0.01356
|
|
6 6PX 0.00018 -0.00025 -0.00063 0.00074 0.00358
|
|
7 6PY -0.00194 0.00257 0.00214 0.00664 0.00634
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00015 -0.00033 -0.00118 0.00149 0.00689
|
|
10 7PY -0.00192 0.00348 0.00361 0.01184 0.01253
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00002 -0.00060 0.00216 0.00650
|
|
13 8PY -0.00371 0.00578 0.00587 0.01549 0.01187
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX -0.00055 0.00087 0.00083 0.00241 0.00174
|
|
16 9PY -0.00176 0.00284 0.00328 0.00640 0.00168
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.00004 0.00006 0.00002 0.00027 0.00049
|
|
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 -0.00010 0.00014 0.00015 0.00039 0.00034
|
|
22 10D-2 0.00001 -0.00001 -0.00005 0.00013 0.00037
|
|
23 11D 0 0.00004 0.00001 0.00000 0.00050 0.00116
|
|
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 0.00014 -0.00001 0.00016 0.00047 0.00079
|
|
27 11D-2 -0.00014 0.00017 0.00003 0.00070 0.00100
|
|
28 12D 0 -0.00006 0.00009 0.00011 0.00023 0.00037
|
|
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 -0.00084 0.00133 0.00153 0.00293 0.00060
|
|
32 12D-2 0.00010 -0.00019 -0.00031 -0.00026 0.00052
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.00010 0.00028 0.00040 0.00086 0.00025
|
|
35 13F-1 -0.00010 0.00026 0.00037 0.00073 0.00010
|
|
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 0.00003 -0.00010 -0.00017 -0.00028 0.00002
|
|
39 13F-3 -0.00012 0.00030 0.00042 0.00081 0.00004
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.00060 0.00093 0.00098 0.00216 0.00065
|
|
42 14F-1 -0.00082 0.00123 0.00128 0.00266 0.00048
|
|
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 0.00033 -0.00052 -0.00060 -0.00109 -0.00003
|
|
46 14F-3 -0.00069 0.00104 0.00107 0.00234 0.00055
|
|
47 15G 0 -0.00005 0.00008 0.00009 0.00017 -0.00001
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.00006 0.00009 0.00010 0.00020 0.00000
|
|
51 15G-2 -0.00008 0.00018 0.00024 0.00048 0.00009
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00011 0.00018 0.00021 0.00041 0.00001
|
|
55 15G-4 0.00002 -0.00005 -0.00006 -0.00017 -0.00009
|
|
56 2 O 1S 0.00079 -0.00110 -0.00082 -0.00179 -0.00039
|
|
57 2S -0.00131 0.00176 0.00111 0.00281 0.00011
|
|
58 3S -0.00111 0.00126 0.00017 0.00162 -0.00013
|
|
59 4S -0.00228 0.00309 0.00127 0.00518 -0.00031
|
|
60 5S 0.00326 -0.00496 -0.00649 -0.01005 -0.00033
|
|
61 6PX -0.00017 0.00035 0.00148 -0.00250 -0.00716
|
|
62 6PY -0.00523 0.00855 0.01018 0.01764 -0.00337
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
200 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 6 H 1S 0.00001 0.00001 0.00002 0.00000 0.00001
|
|
202 2S 0.00002 0.00002 0.00005 -0.00001 0.00003
|
|
203 3S 0.00005 0.00006 0.00009 0.00000 0.00007
|
|
204 4S 0.00002 0.00002 0.00004 0.00000 0.00003
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
209 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
210 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 7PX -0.00001 0.00000 -0.00001 0.00000 -0.00001
|
|
212 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
213 7PZ 0.00000 0.00001 0.00001 0.00000 0.00001
|
|
214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 202 203 204 205
|
|
201 6 H 1S 0.00540
|
|
202 2S 0.01426 0.03772
|
|
203 3S 0.02254 0.06017 0.10578
|
|
204 4S 0.00754 0.02033 0.03787 0.01437
|
|
205 5PX -0.00014 -0.00037 -0.00056 -0.00017 0.00001
|
|
206 5PY -0.00013 -0.00035 -0.00052 -0.00016 0.00000
|
|
207 5PZ 0.00028 0.00073 0.00103 0.00030 -0.00001
|
|
208 6PX -0.00071 -0.00189 -0.00314 -0.00108 0.00003
|
|
209 6PY -0.00066 -0.00174 -0.00272 -0.00092 0.00002
|
|
210 6PZ 0.00130 0.00344 0.00562 0.00190 -0.00003
|
|
211 7PX -0.00090 -0.00243 -0.00522 -0.00192 0.00004
|
|
212 7PY -0.00059 -0.00159 -0.00304 -0.00113 0.00001
|
|
213 7PZ 0.00172 0.00465 0.00928 0.00354 -0.00003
|
|
214 8D 0 0.00006 0.00016 0.00025 0.00008 0.00000
|
|
215 8D+1 -0.00008 -0.00021 -0.00033 -0.00011 0.00000
|
|
216 8D-1 -0.00007 -0.00020 -0.00031 -0.00011 0.00000
|
|
217 8D+2 0.00000 -0.00001 -0.00001 -0.00001 0.00000
|
|
218 8D-2 0.00005 0.00012 0.00020 0.00007 0.00000
|
|
219 9D 0 0.00023 0.00061 0.00111 0.00042 0.00000
|
|
220 9D+1 -0.00029 -0.00076 -0.00140 -0.00050 0.00001
|
|
221 9D-1 -0.00022 -0.00058 -0.00094 -0.00032 0.00001
|
|
222 9D+2 0.00006 0.00017 0.00044 0.00018 0.00000
|
|
223 9D-2 0.00009 0.00024 0.00036 0.00012 0.00000
|
|
224 10F 0 0.00001 0.00003 0.00006 0.00002 0.00000
|
|
225 10F+1 -0.00005 -0.00012 -0.00020 -0.00007 0.00000
|
|
226 10F-1 -0.00003 -0.00009 -0.00016 -0.00006 0.00000
|
|
227 10F+2 0.00001 0.00002 0.00006 0.00002 0.00000
|
|
228 10F-2 0.00003 0.00007 0.00012 0.00004 0.00000
|
|
229 10F+3 0.00001 0.00002 0.00001 0.00000 0.00000
|
|
230 10F-3 -0.00002 -0.00005 -0.00010 -0.00004 0.00000
|
|
206 207 208 209 210
|
|
206 5PY 0.00000
|
|
207 5PZ -0.00001 0.00002
|
|
208 6PX 0.00002 -0.00003 0.00012
|
|
209 6PY 0.00002 -0.00003 0.00008 0.00011
|
|
210 6PZ -0.00003 0.00007 -0.00016 -0.00015 0.00032
|
|
211 7PX 0.00002 -0.00002 0.00019 0.00011 -0.00023
|
|
212 7PY 0.00002 -0.00002 0.00009 0.00010 -0.00015
|
|
213 7PZ -0.00003 0.00007 -0.00024 -0.00017 0.00046
|
|
214 8D 0 0.00000 0.00000 -0.00001 -0.00001 0.00002
|
|
215 8D+1 0.00000 0.00000 0.00001 0.00001 -0.00002
|
|
216 8D-1 0.00000 0.00000 0.00001 0.00001 -0.00002
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 -0.00001 -0.00001 0.00001
|
|
219 9D 0 0.00000 0.00001 -0.00003 -0.00002 0.00006
|
|
220 9D+1 0.00001 -0.00001 0.00005 0.00003 -0.00007
|
|
221 9D-1 0.00001 -0.00001 0.00003 0.00004 -0.00005
|
|
222 9D+2 0.00000 0.00000 -0.00002 0.00000 0.00002
|
|
223 9D-2 0.00000 0.00000 -0.00002 -0.00002 0.00002
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00001 0.00001 -0.00001
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 212 213 214 215
|
|
211 7PX 0.00047
|
|
212 7PY 0.00019 0.00013
|
|
213 7PZ -0.00050 -0.00026 0.00099
|
|
214 8D 0 -0.00001 -0.00001 0.00002 0.00000
|
|
215 8D+1 0.00002 0.00001 -0.00002 0.00000 0.00000
|
|
216 8D-1 0.00001 0.00001 -0.00002 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 -0.00001 -0.00001 0.00002 0.00000 0.00000
|
|
219 9D 0 -0.00004 -0.00002 0.00012 0.00000 0.00000
|
|
220 9D+1 0.00009 0.00004 -0.00012 0.00000 0.00000
|
|
221 9D-1 0.00004 0.00003 -0.00006 0.00000 0.00000
|
|
222 9D+2 -0.00004 -0.00001 0.00005 0.00000 0.00000
|
|
223 9D-2 -0.00002 -0.00002 0.00002 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
225 10F+1 0.00001 0.00001 -0.00002 0.00000 0.00000
|
|
226 10F-1 0.00001 0.00000 -0.00002 0.00000 0.00000
|
|
227 10F+2 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
228 10F-2 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
216 217 218 219 220
|
|
216 8D-1 0.00000
|
|
217 8D+2 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00002
|
|
220 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00002
|
|
221 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 9D-1 0.00001
|
|
222 9D+2 0.00000 0.00001
|
|
223 9D-2 -0.00001 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 10F-1 0.00000
|
|
227 10F+2 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 C 1S 0.81018
|
|
2 2S 0.45888 0.39639
|
|
3 3S -0.00673 -0.03595 0.08138
|
|
4 4S -0.01851 -0.05929 0.14140 0.34472
|
|
5 5S -0.00185 -0.00636 0.01847 0.06401 0.02711
|
|
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 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 O 1S 0.00000 0.00000 0.00000 -0.00005 -0.00002
|
|
57 2S 0.00000 0.00000 -0.00001 -0.00019 -0.00001
|
|
58 3S 0.00000 0.00000 0.00001 0.00037 -0.00004
|
|
59 4S -0.00003 -0.00012 0.00026 0.00245 -0.00020
|
|
60 5S 0.00022 0.00076 -0.00308 -0.00829 -0.00037
|
|
61 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 6PY 0.00000 0.00000 0.00018 0.00102 -0.00013
|
|
63 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 7PY -0.00001 -0.00008 0.00207 0.00748 -0.00090
|
|
66 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 8PY -0.00064 -0.00266 0.01132 0.02637 -0.00430
|
|
69 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 9PY -0.00066 -0.00248 0.00854 0.01498 -0.00987
|
|
72 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 10D+2 0.00000 0.00000 0.00001 0.00002 0.00000
|
|
77 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 11D 0 0.00000 -0.00001 0.00007 0.00011 -0.00001
|
|
79 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 11D+2 0.00000 -0.00002 0.00020 0.00043 0.00002
|
|
82 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 12D 0 -0.00003 -0.00013 0.00041 0.00044 -0.00012
|
|
84 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 12D+2 -0.00012 -0.00045 0.00121 0.00193 -0.00004
|
|
87 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 14F-1 -0.00001 -0.00004 0.00011 0.00009 0.00000
|
|
98 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 14F-3 -0.00001 -0.00004 0.00012 0.00009 0.00000
|
|
102 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 3 H 1S 0.00000 -0.00002 0.00075 0.00351 0.00040
|
|
112 2S -0.00028 -0.00125 0.00653 0.02141 0.00223
|
|
113 3S -0.00098 -0.00385 0.01390 0.03673 -0.00216
|
|
114 4S -0.00015 -0.00058 0.00231 0.00480 -0.00468
|
|
115 5PX 0.00000 -0.00001 0.00014 0.00031 0.00003
|
|
116 5PY 0.00000 0.00000 0.00001 0.00002 0.00000
|
|
117 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 6PX -0.00010 -0.00040 0.00126 0.00227 0.00009
|
|
119 6PY -0.00001 -0.00003 0.00010 0.00016 -0.00001
|
|
120 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 7PX -0.00005 -0.00039 0.00152 0.00242 -0.00039
|
|
122 7PY 0.00001 0.00001 0.00003 -0.00004 -0.00012
|
|
123 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 8D 0 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
125 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00000 -0.00001 0.00002 0.00002 0.00000
|
|
128 8D-2 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
129 9D 0 -0.00002 -0.00007 0.00011 0.00011 0.00000
|
|
130 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 9D+2 -0.00004 -0.00012 0.00021 0.00021 0.00000
|
|
133 9D-2 -0.00001 -0.00004 0.00008 0.00007 0.00000
|
|
134 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 10F+1 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
136 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 4 H 1S 0.00000 0.00000 0.00000 -0.00008 -0.00028
|
|
142 2S 0.00000 0.00000 -0.00002 -0.00086 -0.00208
|
|
143 3S 0.00002 0.00009 -0.00034 -0.00372 -0.00499
|
|
144 4S 0.00001 0.00005 -0.00008 -0.00113 -0.00166
|
|
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226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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197 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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200 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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202 2S 0.00000 0.00000 -0.00043 0.00000 0.00000
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203 3S 0.00000 0.00000 -0.00277 0.00000 0.00000
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204 4S 0.00000 0.00000 -0.00096 0.00000 0.00000
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205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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208 6PX -0.00002 0.00000 0.00000 0.00000 0.00000
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209 6PY 0.00000 -0.00001 0.00000 0.00000 0.00000
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210 6PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
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211 7PX -0.00015 0.00000 0.00000 0.00000 0.00000
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212 7PY 0.00000 -0.00003 0.00000 0.00000 0.00000
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216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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186 187 188 189 190
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186 8D-1 0.00000
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187 8D+2 0.00000 0.00000
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188 8D-2 0.00000 0.00000 0.00000
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189 9D 0 0.00000 0.00000 0.00000 0.00003
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190 9D+1 0.00000 0.00000 0.00000 0.00000 0.00004
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191 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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192 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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193 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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194 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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195 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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196 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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197 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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198 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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200 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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201 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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202 2S 0.00000 0.00000 0.00000 0.00001 0.00000
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203 3S 0.00000 0.00000 0.00000 -0.00002 0.00000
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204 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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209 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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210 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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211 7PX 0.00000 0.00000 0.00000 0.00000 -0.00002
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212 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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213 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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191 192 193 194 195
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191 9D-1 0.00002
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192 9D+2 0.00000 0.00001
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193 9D-2 0.00000 0.00000 0.00001
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194 10F 0 0.00000 0.00000 0.00000 0.00000
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195 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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196 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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197 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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198 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
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199 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
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200 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
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201 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
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202 2S 0.00000 0.00000 0.00000 0.00000 0.00000
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203 3S 0.00000 0.00000 0.00000 0.00000 0.00000
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204 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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209 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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210 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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211 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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212 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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213 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
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225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
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226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
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227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
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228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
196 197 198 199 200
|
|
196 10F-1 0.00000
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|
197 10F+2 0.00000 0.00000
|
|
198 10F-2 0.00000 0.00000 0.00000
|
|
199 10F+3 0.00000 0.00000 0.00000 0.00000
|
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200 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
202 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
203 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
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204 4S 0.00000 0.00000 0.00000 0.00000 0.00000
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205 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
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206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
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207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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208 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
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209 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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210 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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211 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
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212 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
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213 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
201 202 203 204 205
|
|
201 6 H 1S 0.01081
|
|
202 2S 0.02031 0.07544
|
|
203 3S 0.01730 0.09589 0.21156
|
|
204 4S 0.00284 0.01906 0.06204 0.02875
|
|
205 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
206 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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207 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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208 6PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
209 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
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210 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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211 7PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
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212 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
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213 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
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214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
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216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
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218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
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219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
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220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
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221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
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222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
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224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
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225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
206 207 208 209 210
|
|
206 5PY 0.00001
|
|
207 5PZ 0.00000 0.00004
|
|
208 6PX 0.00000 0.00000 0.00025
|
|
209 6PY 0.00003 0.00000 0.00000 0.00022
|
|
210 6PZ 0.00000 0.00010 0.00000 0.00000 0.00065
|
|
211 7PX 0.00000 0.00000 0.00027 0.00000 0.00000
|
|
212 7PY 0.00001 0.00000 0.00000 0.00014 0.00000
|
|
213 7PZ 0.00000 0.00005 0.00000 0.00000 0.00066
|
|
214 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
211 212 213 214 215
|
|
211 7PX 0.00094
|
|
212 7PY 0.00000 0.00026
|
|
213 7PZ 0.00000 0.00000 0.00197
|
|
214 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
215 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
217 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
216 217 218 219 220
|
|
216 8D-1 0.00000
|
|
217 8D+2 0.00000 0.00000
|
|
218 8D-2 0.00000 0.00000 0.00000
|
|
219 9D 0 0.00000 0.00000 0.00000 0.00003
|
|
220 9D+1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
221 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
222 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
223 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
221 222 223 224 225
|
|
221 9D-1 0.00002
|
|
222 9D+2 0.00000 0.00001
|
|
223 9D-2 0.00000 0.00000 0.00001
|
|
224 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
225 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
227 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
226 227 228 229 230
|
|
226 10F-1 0.00000
|
|
227 10F+2 0.00000 0.00000
|
|
228 10F-2 0.00000 0.00000 0.00000
|
|
229 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
230 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 C 1S 1.23617 0.61808 0.61808 0.00000
|
|
2 2S 0.72964 0.36482 0.36482 0.00000
|
|
3 3S 0.28998 0.14499 0.14499 0.00000
|
|
4 4S 0.74735 0.37367 0.37367 0.00000
|
|
5 5S 0.15294 0.07647 0.07647 0.00000
|
|
6 6PX 0.09602 0.04801 0.04801 0.00000
|
|
7 6PY 0.06770 0.03385 0.03385 0.00000
|
|
8 6PZ 0.09366 0.04683 0.04683 0.00000
|
|
9 7PX 0.33852 0.16926 0.16926 0.00000
|
|
10 7PY 0.25837 0.12919 0.12919 0.00000
|
|
11 7PZ 0.33003 0.16502 0.16502 0.00000
|
|
12 8PX 0.47362 0.23681 0.23681 0.00000
|
|
13 8PY 0.29284 0.14642 0.14642 0.00000
|
|
14 8PZ 0.43592 0.21796 0.21796 0.00000
|
|
15 9PX 0.12203 0.06102 0.06102 0.00000
|
|
16 9PY 0.03171 0.01585 0.01585 0.00000
|
|
17 9PZ 0.09234 0.04617 0.04617 0.00000
|
|
18 10D 0 0.00114 0.00057 0.00057 0.00000
|
|
19 10D+1 0.00078 0.00039 0.00039 0.00000
|
|
20 10D-1 0.00142 0.00071 0.00071 0.00000
|
|
21 10D+2 0.00177 0.00089 0.00089 0.00000
|
|
22 10D-2 0.00089 0.00044 0.00044 0.00000
|
|
23 11D 0 0.00825 0.00413 0.00413 0.00000
|
|
24 11D+1 0.00486 0.00243 0.00243 0.00000
|
|
25 11D-1 0.01173 0.00587 0.00587 0.00000
|
|
26 11D+2 0.01574 0.00787 0.00787 0.00000
|
|
27 11D-2 0.00812 0.00406 0.00406 0.00000
|
|
28 12D 0 0.00415 0.00207 0.00207 0.00000
|
|
29 12D+1 0.00326 0.00163 0.00163 0.00000
|
|
30 12D-1 -0.00713 -0.00357 -0.00357 0.00000
|
|
31 12D+2 0.01266 0.00633 0.00633 0.00000
|
|
32 12D-2 0.00878 0.00439 0.00439 0.00000
|
|
33 13F 0 0.00015 0.00007 0.00007 0.00000
|
|
34 13F+1 0.00024 0.00012 0.00012 0.00000
|
|
35 13F-1 0.00034 0.00017 0.00017 0.00000
|
|
36 13F+2 0.00023 0.00011 0.00011 0.00000
|
|
37 13F-2 0.00010 0.00005 0.00005 0.00000
|
|
38 13F+3 0.00027 0.00014 0.00014 0.00000
|
|
39 13F-3 0.00047 0.00024 0.00024 0.00000
|
|
40 14F 0 0.00180 0.00090 0.00090 0.00000
|
|
41 14F+1 0.00166 0.00083 0.00083 0.00000
|
|
42 14F-1 0.00207 0.00103 0.00103 0.00000
|
|
43 14F+2 0.00291 0.00146 0.00146 0.00000
|
|
44 14F-2 -0.00052 -0.00026 -0.00026 0.00000
|
|
45 14F+3 0.00277 0.00139 0.00139 0.00000
|
|
46 14F-3 0.00236 0.00118 0.00118 0.00000
|
|
47 15G 0 0.00010 0.00005 0.00005 0.00000
|
|
48 15G+1 0.00004 0.00002 0.00002 0.00000
|
|
49 15G-1 0.00034 0.00017 0.00017 0.00000
|
|
50 15G+2 0.00022 0.00011 0.00011 0.00000
|
|
51 15G-2 0.00015 0.00007 0.00007 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00025 0.00012 0.00012 0.00000
|
|
54 15G+4 0.00034 0.00017 0.00017 0.00000
|
|
55 15G-4 0.00037 0.00019 0.00019 0.00000
|
|
56 2 O 1S 1.15857 0.57929 0.57929 0.00000
|
|
57 2S 0.80253 0.40127 0.40127 0.00000
|
|
58 3S 0.38962 0.19481 0.19481 0.00000
|
|
59 4S 0.99856 0.49928 0.49928 0.00000
|
|
60 5S 0.41873 0.20937 0.20937 0.00000
|
|
61 6PX 0.14317 0.07159 0.07159 0.00000
|
|
62 6PY 0.12891 0.06446 0.06446 0.00000
|
|
63 6PZ 0.19086 0.09543 0.09543 0.00000
|
|
64 7PX 0.43336 0.21668 0.21668 0.00000
|
|
65 7PY 0.39250 0.19625 0.19625 0.00000
|
|
66 7PZ 0.54977 0.27489 0.27489 0.00000
|
|
67 8PX 0.62717 0.31359 0.31359 0.00000
|
|
68 8PY 0.61372 0.30686 0.30686 0.00000
|
|
69 8PZ 0.77903 0.38952 0.38952 0.00000
|
|
70 9PX 0.21896 0.10948 0.10948 0.00000
|
|
71 9PY 0.21400 0.10700 0.10700 0.00000
|
|
72 9PZ 0.37708 0.18854 0.18854 0.00000
|
|
73 10D 0 0.00010 0.00005 0.00005 0.00000
|
|
74 10D+1 0.00003 0.00002 0.00002 0.00000
|
|
75 10D-1 0.00003 0.00002 0.00002 0.00000
|
|
76 10D+2 0.00035 0.00017 0.00017 0.00000
|
|
77 10D-2 0.00009 0.00004 0.00004 0.00000
|
|
78 11D 0 0.00162 0.00081 0.00081 0.00000
|
|
79 11D+1 0.00031 0.00016 0.00016 0.00000
|
|
80 11D-1 0.00085 0.00042 0.00042 0.00000
|
|
81 11D+2 0.00491 0.00246 0.00246 0.00000
|
|
82 11D-2 0.00150 0.00075 0.00075 0.00000
|
|
83 12D 0 0.00466 0.00233 0.00233 0.00000
|
|
84 12D+1 0.00063 0.00031 0.00031 0.00000
|
|
85 12D-1 0.00219 0.00110 0.00110 0.00000
|
|
86 12D+2 0.01031 0.00516 0.00516 0.00000
|
|
87 12D-2 0.00308 0.00154 0.00154 0.00000
|
|
88 13F 0 0.00002 0.00001 0.00001 0.00000
|
|
89 13F+1 0.00004 0.00002 0.00002 0.00000
|
|
90 13F-1 0.00003 0.00002 0.00002 0.00000
|
|
91 13F+2 0.00001 0.00000 0.00000 0.00000
|
|
92 13F-2 0.00000 0.00000 0.00000 0.00000
|
|
93 13F+3 0.00003 0.00001 0.00001 0.00000
|
|
94 13F-3 0.00004 0.00002 0.00002 0.00000
|
|
95 14F 0 0.00029 0.00014 0.00014 0.00000
|
|
96 14F+1 0.00041 0.00021 0.00021 0.00000
|
|
97 14F-1 0.00072 0.00036 0.00036 0.00000
|
|
98 14F+2 0.00023 0.00012 0.00012 0.00000
|
|
99 14F-2 0.00002 0.00001 0.00001 0.00000
|
|
100 14F+3 0.00042 0.00021 0.00021 0.00000
|
|
101 14F-3 0.00079 0.00040 0.00040 0.00000
|
|
102 15G 0 0.00001 0.00001 0.00001 0.00000
|
|
103 15G+1 0.00000 0.00000 0.00000 0.00000
|
|
104 15G-1 0.00001 0.00000 0.00000 0.00000
|
|
105 15G+2 0.00002 0.00001 0.00001 0.00000
|
|
106 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
107 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
108 15G-3 0.00001 0.00000 0.00000 0.00000
|
|
109 15G+4 0.00003 0.00002 0.00002 0.00000
|
|
110 15G-4 0.00004 0.00002 0.00002 0.00000
|
|
111 3 H 1S 0.06960 0.03480 0.03480 0.00000
|
|
112 2S 0.31377 0.15689 0.15689 0.00000
|
|
113 3S 0.43895 0.21948 0.21948 0.00000
|
|
114 4S 0.06634 0.03317 0.03317 0.00000
|
|
115 5PX 0.00140 0.00070 0.00070 0.00000
|
|
116 5PY 0.00019 0.00010 0.00010 0.00000
|
|
117 5PZ 0.00026 0.00013 0.00013 0.00000
|
|
118 6PX 0.00987 0.00494 0.00494 0.00000
|
|
119 6PY 0.00255 0.00127 0.00127 0.00000
|
|
120 6PZ 0.00157 0.00078 0.00078 0.00000
|
|
121 7PX 0.00257 0.00128 0.00128 0.00000
|
|
122 7PY 0.00189 0.00095 0.00095 0.00000
|
|
123 7PZ 0.01035 0.00517 0.00517 0.00000
|
|
124 8D 0 0.00007 0.00004 0.00004 0.00000
|
|
125 8D+1 0.00007 0.00004 0.00004 0.00000
|
|
126 8D-1 0.00000 0.00000 0.00000 0.00000
|
|
127 8D+2 0.00016 0.00008 0.00008 0.00000
|
|
128 8D-2 0.00010 0.00005 0.00005 0.00000
|
|
129 9D 0 0.00025 0.00012 0.00012 0.00000
|
|
130 9D+1 0.00122 0.00061 0.00061 0.00000
|
|
131 9D-1 0.00013 0.00007 0.00007 0.00000
|
|
132 9D+2 0.00079 0.00040 0.00040 0.00000
|
|
133 9D-2 0.00112 0.00056 0.00056 0.00000
|
|
134 10F 0 0.00003 0.00001 0.00001 0.00000
|
|
135 10F+1 0.00003 0.00002 0.00002 0.00000
|
|
136 10F-1 0.00001 0.00000 0.00000 0.00000
|
|
137 10F+2 0.00005 0.00002 0.00002 0.00000
|
|
138 10F-2 0.00001 0.00000 0.00000 0.00000
|
|
139 10F+3 0.00007 0.00003 0.00003 0.00000
|
|
140 10F-3 0.00005 0.00003 0.00003 0.00000
|
|
141 4 H 1S 0.06615 0.03307 0.03307 0.00000
|
|
142 2S 0.28712 0.14356 0.14356 0.00000
|
|
143 3S 0.28836 0.14418 0.14418 0.00000
|
|
144 4S 0.02292 0.01146 0.01146 0.00000
|
|
145 5PX 0.00394 0.00197 0.00197 0.00000
|
|
146 5PY 0.00109 0.00054 0.00054 0.00000
|
|
147 5PZ 0.00109 0.00055 0.00055 0.00000
|
|
148 6PX 0.01407 0.00703 0.00703 0.00000
|
|
149 6PY 0.00655 0.00328 0.00328 0.00000
|
|
150 6PZ 0.00828 0.00414 0.00414 0.00000
|
|
151 7PX 0.00631 0.00316 0.00316 0.00000
|
|
152 7PY 0.00966 0.00483 0.00483 0.00000
|
|
153 7PZ 0.02763 0.01381 0.01381 0.00000
|
|
154 8D 0 0.00026 0.00013 0.00013 0.00000
|
|
155 8D+1 0.00047 0.00023 0.00023 0.00000
|
|
156 8D-1 0.00006 0.00003 0.00003 0.00000
|
|
157 8D+2 0.00065 0.00033 0.00033 0.00000
|
|
158 8D-2 0.00055 0.00027 0.00027 0.00000
|
|
159 9D 0 -0.00007 -0.00003 -0.00003 0.00000
|
|
160 9D+1 0.00459 0.00230 0.00230 0.00000
|
|
161 9D-1 0.00042 0.00021 0.00021 0.00000
|
|
162 9D+2 0.00208 0.00104 0.00104 0.00000
|
|
163 9D-2 0.00051 0.00026 0.00026 0.00000
|
|
164 10F 0 0.00021 0.00011 0.00011 0.00000
|
|
165 10F+1 0.00007 0.00004 0.00004 0.00000
|
|
166 10F-1 0.00002 0.00001 0.00001 0.00000
|
|
167 10F+2 0.00023 0.00012 0.00012 0.00000
|
|
168 10F-2 0.00013 0.00007 0.00007 0.00000
|
|
169 10F+3 0.00028 0.00014 0.00014 0.00000
|
|
170 10F-3 0.00014 0.00007 0.00007 0.00000
|
|
171 5 H 1S 0.06944 0.03472 0.03472 0.00000
|
|
172 2S 0.31401 0.15700 0.15700 0.00000
|
|
173 3S 0.48730 0.24365 0.24365 0.00000
|
|
174 4S 0.08262 0.04131 0.04131 0.00000
|
|
175 5PX 0.00044 0.00022 0.00022 0.00000
|
|
176 5PY 0.00029 0.00015 0.00015 0.00000
|
|
177 5PZ 0.00102 0.00051 0.00051 0.00000
|
|
178 6PX 0.00369 0.00185 0.00185 0.00000
|
|
179 6PY 0.00316 0.00158 0.00158 0.00000
|
|
180 6PZ 0.00740 0.00370 0.00370 0.00000
|
|
181 7PX 0.00737 0.00368 0.00368 0.00000
|
|
182 7PY 0.00265 0.00133 0.00133 0.00000
|
|
183 7PZ 0.00167 0.00083 0.00083 0.00000
|
|
184 8D 0 0.00011 0.00006 0.00006 0.00000
|
|
185 8D+1 0.00012 0.00006 0.00006 0.00000
|
|
186 8D-1 0.00010 0.00005 0.00005 0.00000
|
|
187 8D+2 0.00003 0.00001 0.00001 0.00000
|
|
188 8D-2 0.00003 0.00002 0.00002 0.00000
|
|
189 9D 0 0.00091 0.00046 0.00046 0.00000
|
|
190 9D+1 0.00073 0.00036 0.00036 0.00000
|
|
191 9D-1 0.00083 0.00041 0.00041 0.00000
|
|
192 9D+2 0.00066 0.00033 0.00033 0.00000
|
|
193 9D-2 0.00037 0.00019 0.00019 0.00000
|
|
194 10F 0 0.00007 0.00003 0.00003 0.00000
|
|
195 10F+1 0.00004 0.00002 0.00002 0.00000
|
|
196 10F-1 0.00003 0.00002 0.00002 0.00000
|
|
197 10F+2 0.00005 0.00002 0.00002 0.00000
|
|
198 10F-2 0.00004 0.00002 0.00002 0.00000
|
|
199 10F+3 0.00002 0.00001 0.00001 0.00000
|
|
200 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
201 6 H 1S 0.06944 0.03472 0.03472 0.00000
|
|
202 2S 0.31401 0.15700 0.15700 0.00000
|
|
203 3S 0.48730 0.24365 0.24365 0.00000
|
|
204 4S 0.08262 0.04131 0.04131 0.00000
|
|
205 5PX 0.00044 0.00022 0.00022 0.00000
|
|
206 5PY 0.00029 0.00015 0.00015 0.00000
|
|
207 5PZ 0.00102 0.00051 0.00051 0.00000
|
|
208 6PX 0.00369 0.00185 0.00185 0.00000
|
|
209 6PY 0.00316 0.00158 0.00158 0.00000
|
|
210 6PZ 0.00740 0.00370 0.00370 0.00000
|
|
211 7PX 0.00737 0.00368 0.00368 0.00000
|
|
212 7PY 0.00265 0.00133 0.00133 0.00000
|
|
213 7PZ 0.00167 0.00083 0.00083 0.00000
|
|
214 8D 0 0.00011 0.00006 0.00006 0.00000
|
|
215 8D+1 0.00012 0.00006 0.00006 0.00000
|
|
216 8D-1 0.00010 0.00005 0.00005 0.00000
|
|
217 8D+2 0.00003 0.00001 0.00001 0.00000
|
|
218 8D-2 0.00003 0.00002 0.00002 0.00000
|
|
219 9D 0 0.00091 0.00046 0.00046 0.00000
|
|
220 9D+1 0.00073 0.00036 0.00036 0.00000
|
|
221 9D-1 0.00083 0.00041 0.00041 0.00000
|
|
222 9D+2 0.00066 0.00033 0.00033 0.00000
|
|
223 9D-2 0.00037 0.00019 0.00019 0.00000
|
|
224 10F 0 0.00007 0.00003 0.00003 0.00000
|
|
225 10F+1 0.00004 0.00002 0.00002 0.00000
|
|
226 10F-1 0.00003 0.00002 0.00002 0.00000
|
|
227 10F+2 0.00005 0.00002 0.00002 0.00000
|
|
228 10F-2 0.00004 0.00002 0.00002 0.00000
|
|
229 10F+3 0.00002 0.00001 0.00001 0.00000
|
|
230 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4 5 6
|
|
1 C 4.358695 0.339273 0.400018 -0.049501 0.416707 0.416707
|
|
2 O 0.339273 7.943107 -0.031688 0.352063 -0.066161 -0.066161
|
|
3 H 0.400018 -0.031688 0.628268 0.009170 -0.041156 -0.041156
|
|
4 H -0.049501 0.352063 0.009170 0.456345 -0.007137 -0.007137
|
|
5 H 0.416707 -0.066161 -0.041156 -0.007137 0.768600 -0.085649
|
|
6 H 0.416707 -0.066161 -0.041156 -0.007137 -0.085649 0.768600
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4 5 6
|
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 C 0.118100 0.000000
|
|
2 O -0.470433 0.000000
|
|
3 H 0.076544 0.000000
|
|
4 H 0.246198 0.000000
|
|
5 H 0.014796 0.000000
|
|
6 H 0.014796 0.000000
|
|
Sum of Mulliken charges = 0.00000 0.00000
|
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
|
1 2
|
|
1 C 0.224235 0.000000
|
|
2 O -0.224235 0.000000
|
|
Electronic spatial extent (au): <R**2>= 84.2832
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 1.4429 Y= 1.0378 Z= 0.0000 Tot= 1.7774
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -11.6425 YY= -13.3563 ZZ= -13.6943
|
|
XY= -2.1330 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 1.2552 YY= -0.4586 ZZ= -0.7966
|
|
XY= -2.1330 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 1.2328 YYY= -3.6413 ZZZ= 0.0000 XYY= 2.3836
|
|
XXY= -2.3122 XXZ= 0.0000 XZZ= 0.6702 YZZ= -0.2847
|
|
YYZ= 0.0000 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -18.8591 YYYY= -62.4653 ZZZZ= -19.6386 XXXY= -1.3667
|
|
XXXZ= 0.0000 YYYX= -1.3703 YYYZ= 0.0000 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -12.2963 XXZZ= -6.8562 YYZZ= -14.0650
|
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.9455
|
|
N-N= 4.031191798138D+01 E-N=-3.518484173909D+02 KE= 1.149539517990D+02
|
|
Symmetry A' KE= 1.084002400291D+02
|
|
Symmetry A" KE= 6.553711769868D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 O -20.555604 29.201027
|
|
2 O -11.271528 16.027411
|
|
3 O -1.357905 2.538631
|
|
4 O -0.922677 1.500953
|
|
5 O -0.691171 1.622911
|
|
6 O -0.618193 1.312564
|
|
7 O -0.593208 1.662738
|
|
8 O -0.502435 1.646449
|
|
9 O -0.450362 1.964292
|
|
10 V 0.111258 0.344001
|
|
11 V 0.150158 0.445922
|
|
12 V 0.189660 0.368998
|
|
13 V 0.193364 0.384446
|
|
14 V 0.238041 0.487786
|
|
15 V 0.292952 0.447007
|
|
16 V 0.305515 0.449276
|
|
17 V 0.460757 1.095027
|
|
18 V 0.468722 0.839684
|
|
19 V 0.484336 1.358476
|
|
20 V 0.499562 0.962016
|
|
21 V 0.513185 1.420449
|
|
22 V 0.533956 1.193056
|
|
23 V 0.568313 1.242182
|
|
24 V 0.576387 1.130360
|
|
25 V 0.635187 1.313827
|
|
26 V 0.676364 0.938478
|
|
27 V 0.677728 0.850068
|
|
28 V 0.697340 0.862445
|
|
29 V 0.820190 0.917824
|
|
30 V 0.855411 1.214268
|
|
31 V 0.888640 1.240611
|
|
32 V 0.893742 1.030723
|
|
33 V 0.916080 1.207412
|
|
34 V 0.961357 1.522325
|
|
35 V 0.986443 1.163411
|
|
36 V 0.997826 1.819668
|
|
37 V 1.101228 1.515879
|
|
38 V 1.102744 1.487326
|
|
39 V 1.141710 1.899374
|
|
40 V 1.163451 1.490833
|
|
41 V 1.172682 1.527714
|
|
42 V 1.177549 1.698507
|
|
43 V 1.242616 1.976833
|
|
44 V 1.442949 1.879845
|
|
45 V 1.450828 1.927527
|
|
46 V 1.493129 2.079417
|
|
47 V 1.535852 1.908304
|
|
48 V 1.567805 1.881935
|
|
49 V 1.639519 2.164204
|
|
50 V 1.700064 2.395304
|
|
51 V 1.746453 2.360160
|
|
52 V 1.857875 2.512866
|
|
53 V 1.931142 2.806984
|
|
54 V 1.936739 2.378571
|
|
55 V 2.012320 2.285542
|
|
56 V 2.039968 2.655378
|
|
57 V 2.048089 2.548498
|
|
58 V 2.075009 2.583484
|
|
59 V 2.112950 2.419049
|
|
60 V 2.175070 2.714105
|
|
61 V 2.191470 3.079933
|
|
62 V 2.243385 2.804424
|
|
63 V 2.248156 2.849089
|
|
64 V 2.339101 2.588374
|
|
65 V 2.347477 2.845336
|
|
66 V 2.371575 3.114498
|
|
67 V 2.427641 2.873512
|
|
68 V 2.438200 2.710649
|
|
69 V 2.481443 2.929584
|
|
70 V 2.498519 2.796029
|
|
71 V 2.544745 3.028136
|
|
72 V 2.590849 2.991461
|
|
73 V 2.599417 3.043852
|
|
74 V 2.633153 3.068519
|
|
75 V 2.651873 2.888610
|
|
76 V 2.672449 3.134544
|
|
77 V 2.811589 3.346313
|
|
78 V 2.826225 3.422623
|
|
79 V 2.826766 3.599962
|
|
80 V 2.878168 3.284465
|
|
81 V 2.937939 3.569154
|
|
82 V 2.974582 3.432068
|
|
83 V 3.027358 3.243182
|
|
84 V 3.080901 3.969719
|
|
85 V 3.122391 3.316513
|
|
86 V 3.162656 3.500576
|
|
87 V 3.218378 3.747044
|
|
88 V 3.278750 4.014156
|
|
89 V 3.322115 3.998309
|
|
90 V 3.386547 4.258050
|
|
91 V 3.386905 3.722595
|
|
92 V 3.473147 4.143646
|
|
93 V 3.522783 4.099534
|
|
94 V 3.530126 4.019140
|
|
95 V 3.572382 3.928459
|
|
96 V 3.661559 4.617403
|
|
97 V 3.746577 4.747439
|
|
98 V 3.772175 4.601181
|
|
99 V 3.810397 4.969381
|
|
100 V 3.894294 5.070364
|
|
101 V 3.978514 5.136979
|
|
102 V 4.066561 4.779054
|
|
103 V 4.114972 4.821210
|
|
104 V 4.218435 4.949455
|
|
105 V 4.247660 5.128306
|
|
106 V 4.264023 4.884193
|
|
107 V 4.407127 5.608185
|
|
108 V 4.410875 5.361551
|
|
109 V 4.411794 6.441106
|
|
110 V 4.521561 5.584737
|
|
111 V 4.649316 5.622248
|
|
112 V 4.719443 5.662406
|
|
113 V 4.941987 5.593358
|
|
114 V 4.989947 7.155060
|
|
115 V 5.152387 6.021709
|
|
116 V 5.380924 6.873646
|
|
117 V 5.608228 6.403489
|
|
118 V 5.685263 6.350696
|
|
119 V 5.717756 6.383259
|
|
120 V 5.829436 7.001138
|
|
121 V 5.848480 7.125888
|
|
122 V 5.940677 6.566328
|
|
123 V 5.975737 7.335237
|
|
124 V 6.038553 6.584375
|
|
125 V 6.125927 6.545672
|
|
126 V 6.137160 6.652577
|
|
127 V 6.241771 6.497893
|
|
128 V 6.304182 7.530058
|
|
129 V 6.364459 7.100164
|
|
130 V 6.403550 7.113311
|
|
131 V 6.412912 7.430322
|
|
132 V 6.415871 7.314475
|
|
133 V 6.440411 7.090761
|
|
134 V 6.479415 7.320829
|
|
135 V 6.484848 7.235979
|
|
136 V 6.485608 7.182222
|
|
137 V 6.511279 7.143522
|
|
138 V 6.549512 7.290019
|
|
139 V 6.672543 7.558322
|
|
140 V 6.677710 7.434345
|
|
141 V 6.702327 7.714904
|
|
142 V 6.952097 7.957653
|
|
143 V 7.019015 8.164146
|
|
144 V 7.075709 7.560182
|
|
145 V 7.085326 8.764400
|
|
146 V 7.131352 8.610925
|
|
147 V 7.174145 8.992396
|
|
148 V 7.210935 9.109475
|
|
149 V 7.254862 8.305717
|
|
150 V 7.344194 7.798896
|
|
151 V 7.444529 8.224366
|
|
152 V 7.543784 8.335323
|
|
153 V 7.577174 8.715984
|
|
154 V 7.630302 8.354834
|
|
155 V 7.673492 8.532132
|
|
156 V 7.714355 8.491944
|
|
157 V 7.748311 8.400999
|
|
158 V 7.814364 8.567005
|
|
159 V 7.878687 8.572968
|
|
160 V 7.953426 8.783573
|
|
161 V 7.958304 8.757258
|
|
162 V 7.959926 8.619243
|
|
163 V 8.053580 8.732329
|
|
164 V 8.128511 8.913253
|
|
165 V 8.184220 8.780503
|
|
166 V 8.190327 9.684058
|
|
167 V 8.234015 8.799468
|
|
168 V 8.244675 9.113073
|
|
169 V 8.283735 9.014362
|
|
170 V 8.386353 10.671929
|
|
171 V 8.410688 9.365666
|
|
172 V 8.463259 9.039268
|
|
173 V 8.550470 9.349575
|
|
174 V 8.593164 9.255504
|
|
175 V 8.653200 9.521242
|
|
176 V 8.678786 9.810492
|
|
177 V 8.720236 9.304709
|
|
178 V 8.746106 9.420567
|
|
179 V 8.769123 9.689891
|
|
180 V 8.856097 9.684566
|
|
181 V 8.884742 10.136745
|
|
182 V 8.941188 10.237788
|
|
183 V 8.975611 10.220435
|
|
184 V 8.996590 10.013447
|
|
185 V 9.157159 9.796195
|
|
186 V 9.170556 10.056626
|
|
187 V 9.223796 10.112027
|
|
188 V 9.255896 9.907418
|
|
189 V 9.303512 10.398019
|
|
190 V 9.335704 10.172892
|
|
191 V 9.416460 10.338584
|
|
192 V 9.825246 10.744945
|
|
193 V 9.866570 11.110934
|
|
194 V 10.033965 11.053342
|
|
195 V 10.112189 11.729211
|
|
196 V 10.135330 11.317805
|
|
197 V 10.205224 12.834073
|
|
198 V 10.292466 11.269615
|
|
199 V 10.366089 11.648462
|
|
200 V 10.434651 12.404740
|
|
201 V 10.454682 12.482331
|
|
202 V 10.502302 11.958004
|
|
203 V 10.514169 11.505367
|
|
204 V 10.684221 11.873440
|
|
205 V 10.769651 12.793996
|
|
206 V 10.921861 15.745822
|
|
207 V 11.004699 12.773642
|
|
208 V 11.058586 12.621381
|
|
209 V 11.274896 14.047692
|
|
210 V 11.480469 13.463811
|
|
211 V 11.609524 16.568408
|
|
212 V 11.678181 15.554929
|
|
213 V 11.905017 14.025608
|
|
214 V 11.994679 14.101799
|
|
215 V 12.027455 14.045937
|
|
216 V 12.369448 15.597904
|
|
217 V 12.381931 15.109451
|
|
218 V 12.526260 14.904051
|
|
219 V 12.654639 15.627658
|
|
220 V 12.753704 15.580486
|
|
221 V 12.901900 15.604844
|
|
222 V 12.978983 16.197596
|
|
223 V 13.190838 17.135405
|
|
224 V 13.501625 17.558190
|
|
225 V 14.464789 17.580021
|
|
226 V 14.471306 18.790247
|
|
227 V 14.653624 18.289449
|
|
228 V 16.705421 21.294962
|
|
229 V 26.739576 57.959059
|
|
230 V 44.029138 103.999239
|
|
Total kinetic energy from orbitals= 1.149539517990D+02
|
|
Isotropic Fermi Contact Couplings
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
|
2 O(17) 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
|
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
6 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
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 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
|
|
5 Atom 0.000000 0.000000 0.000000
|
|
6 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 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
|
|
2 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
|
|
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
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
5 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
|
|
6 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 Sun Mar 31 18:03:18 2019, MaxMem= 33554432 cpu: 0.6
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\C1H4O1\LOOS\31-Mar-2019\
|
|
0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\
|
|
0,1\C\O,1,1.41526798\H,1,1.09348232,2,106.94071399\H,2,0.96129158,1,10
|
|
7.8511363,3,180.,0\X,1,1.,2,131.31510075,3,180.,0\H,1,1.10037418,5,54.
|
|
13726394,2,90.,0\H,1,1.10037418,5,54.13726394,2,-90.,0\\Version=ES64L-
|
|
G09RevD.01\State=1-A'\HF=-115.0983982\MP2=-115.6165762\MP3=-115.629945
|
|
\PUHF=-115.0983982\PMP2-0=-115.6165762\MP4SDQ=-115.6329867\CCSD=-115.6
|
|
323878\CCSD(T)=-115.6496876\RMSD=5.643e-09\PG=CS [SG(C1H2O1),X(H2)]\\@
|
|
|
|
|
|
THE LENGTH OF A MEETING IS PROPORTIONAL TO THE
|
|
SQUARE OF THE PARTICIPANTS.
|
|
Job cpu time: 0 days 1 hours 23 minutes 39.9 seconds.
|
|
File lengths (MBytes): RWF= 4210 Int= 0 D2E= 0 Chk= 5 Scr= 1
|
|
Normal termination of Gaussian 09 at Sun Mar 31 18:03:18 2019.
|